Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4020. 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 28-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\DIELS ALDER\cis-butadiene _6-31G.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.50314 -0.50979 H 0. 1.10625 -1.53316 H 0. 2.59848 -0.43788 C 0. 0.72473 0.57487 H 0. 1.18336 1.58052 C 0. -0.72473 0.57487 H 0. -1.18336 1.58052 C 0. -1.50314 -0.50979 H 0. -1.10625 -1.53316 H 0. -2.59848 -0.43788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 estimate D2E/DX2 ! ! R2 R(1,3) 1.0977 estimate D2E/DX2 ! ! R3 R(1,4) 1.3351 estimate D2E/DX2 ! ! R4 R(4,5) 1.1053 estimate D2E/DX2 ! ! R5 R(4,6) 1.4495 estimate D2E/DX2 ! ! R6 R(6,7) 1.1053 estimate D2E/DX2 ! ! R7 R(6,8) 1.3351 estimate D2E/DX2 ! ! R8 R(8,9) 1.0976 estimate D2E/DX2 ! ! R9 R(8,10) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9544 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.1366 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.909 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8193 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.6653 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.5154 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.5154 estimate D2E/DX2 ! ! A8 A(4,6,8) 125.6653 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8193 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.1366 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.909 estimate D2E/DX2 ! ! A12 A(9,8,10) 114.9544 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.503144 -0.509788 2 1 0 0.000000 1.106245 -1.533156 3 1 0 0.000000 2.598476 -0.437876 4 6 0 0.000000 0.724732 0.574873 5 1 0 0.000000 1.183360 1.580524 6 6 0 0.000000 -0.724732 0.574873 7 1 0 0.000000 -1.183360 1.580524 8 6 0 0.000000 -1.503144 -0.509788 9 1 0 0.000000 -1.106245 -1.533156 10 1 0 0.000000 -2.598476 -0.437876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097638 0.000000 3 H 1.097690 1.851051 0.000000 4 C 1.335071 2.142274 2.129925 0.000000 5 H 2.114632 3.114635 2.465055 1.105294 0.000000 6 C 2.477886 2.792179 3.474100 1.449464 2.156884 7 H 3.403926 3.864880 4.286750 2.156884 2.366720 8 C 3.006288 2.802890 4.102251 2.477886 3.403926 9 H 2.802890 2.212491 3.863237 2.792179 3.864880 10 H 4.102251 3.863237 5.196953 3.474100 4.286750 6 7 8 9 10 6 C 0.000000 7 H 1.105294 0.000000 8 C 1.335071 2.114632 0.000000 9 H 2.142274 3.114635 1.097638 0.000000 10 H 2.129925 2.465055 1.097690 1.851051 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.503144 -0.509788 2 1 0 0.000000 1.106245 -1.533156 3 1 0 0.000000 2.598476 -0.437876 4 6 0 0.000000 0.724732 0.574873 5 1 0 0.000000 1.183360 1.580524 6 6 0 0.000000 -0.724732 0.574873 7 1 0 0.000000 -1.183360 1.580524 8 6 0 0.000000 -1.503144 -0.509788 9 1 0 0.000000 -1.106245 -1.533156 10 1 0 0.000000 -2.598476 -0.437876 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827795 5.8949099 4.5923247 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.0840154724 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.67D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=4448754. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.984339592 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19131 -10.19095 -10.18384 -10.18384 -0.80270 Alpha occ. eigenvalues -- -0.72149 -0.61906 -0.52267 -0.48709 -0.44003 Alpha occ. eigenvalues -- -0.41035 -0.35817 -0.34662 -0.32080 -0.22598 Alpha virt. eigenvalues -- -0.03053 0.09717 0.09965 0.10985 0.15218 Alpha virt. eigenvalues -- 0.18851 0.20648 0.20672 0.30700 0.34541 Alpha virt. eigenvalues -- 0.44451 0.46972 0.52603 0.53650 0.58977 Alpha virt. eigenvalues -- 0.59673 0.62558 0.63805 0.67782 0.69215 Alpha virt. eigenvalues -- 0.69243 0.82545 0.84948 0.87650 0.87796 Alpha virt. eigenvalues -- 0.93193 0.96500 0.98076 1.07342 1.07557 Alpha virt. eigenvalues -- 1.18842 1.22371 1.34123 1.45302 1.47676 Alpha virt. eigenvalues -- 1.52392 1.65883 1.75487 1.78632 1.87379 Alpha virt. eigenvalues -- 1.95419 2.00447 2.09870 2.18998 2.20836 Alpha virt. eigenvalues -- 2.25704 2.28206 2.54799 2.55775 2.56165 Alpha virt. eigenvalues -- 2.63051 2.88061 3.08647 4.07507 4.14475 Alpha virt. eigenvalues -- 4.19621 4.47685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066960 0.362825 0.362528 0.653729 -0.055247 -0.041109 2 H 0.362825 0.568251 -0.043234 -0.029589 0.005582 -0.013776 3 H 0.362528 -0.043234 0.561980 -0.020360 -0.007526 0.004567 4 C 0.653729 -0.029589 -0.020360 4.745866 0.362779 0.453632 5 H -0.055247 0.005582 -0.007526 0.362779 0.613146 -0.044413 6 C -0.041109 -0.013776 0.004567 0.453632 -0.044413 4.745866 7 H 0.006856 0.000026 -0.000171 -0.044413 -0.007380 0.362779 8 C -0.025019 0.005686 0.000141 -0.041109 0.006856 0.653729 9 H 0.005686 0.004197 -0.000111 -0.013776 0.000026 -0.029589 10 H 0.000141 -0.000111 0.000000 0.004567 -0.000171 -0.020360 7 8 9 10 1 C 0.006856 -0.025019 0.005686 0.000141 2 H 0.000026 0.005686 0.004197 -0.000111 3 H -0.000171 0.000141 -0.000111 0.000000 4 C -0.044413 -0.041109 -0.013776 0.004567 5 H -0.007380 0.006856 0.000026 -0.000171 6 C 0.362779 0.653729 -0.029589 -0.020360 7 H 0.613146 -0.055247 0.005582 -0.007526 8 C -0.055247 5.066960 0.362825 0.362528 9 H 0.005582 0.362825 0.568251 -0.043234 10 H -0.007526 0.362528 -0.043234 0.561980 Mulliken charges: 1 1 C -0.337349 2 H 0.140143 3 H 0.142186 4 C -0.071327 5 H 0.126347 6 C -0.071327 7 H 0.126347 8 C -0.337349 9 H 0.140143 10 H 0.142186 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055021 4 C 0.055021 6 C 0.055021 8 C -0.055021 Electronic spatial extent (au): = 302.0877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0715 Tot= 0.0715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9115 YY= -23.0204 ZZ= -22.3629 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4799 YY= 1.4112 ZZ= 2.0687 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.5021 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2149 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1882 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.8784 YYYY= -255.1517 ZZZZ= -97.6759 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.1189 XXZZ= -23.5657 YYZZ= -62.7349 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.050840154724D+02 E-N=-5.706073606706D+02 KE= 1.543720029008D+02 Symmetry A1 KE= 7.611061280843D+01 Symmetry A2 KE= 2.273318046711D+00 Symmetry B1 KE= 1.973609858552D+00 Symmetry B2 KE= 7.401446218710D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.014800279 -0.008748502 2 1 0.000000000 0.001274549 0.007351402 3 1 0.000000000 -0.007591889 0.000827450 4 6 0.000000000 0.012005102 0.011217162 5 1 0.000000000 -0.001026402 -0.010647511 6 6 0.000000000 -0.012005102 0.011217162 7 1 0.000000000 0.001026402 -0.010647511 8 6 0.000000000 -0.014800279 -0.008748502 9 1 0.000000000 -0.001274549 0.007351402 10 1 0.000000000 0.007591889 0.000827450 ------------------------------------------------------------------- Cartesian Forces: Max 0.014800279 RMS 0.007275272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019461640 RMS 0.005872701 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 --- 0.01434 0.02227 0.02227 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33103 0.33103 0.33939 0.33939 0.33945 Eigenvalues --- 0.33945 0.38315 0.58324 0.58324 RFO step: Lambda=-3.67156414D-03 EMin= 1.43444607D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06277920 RMS(Int)= 0.00071046 Iteration 2 RMS(Cart)= 0.00092258 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.09D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07424 -0.00731 0.00000 -0.02132 -0.02132 2.05292 R2 2.07433 -0.00752 0.00000 -0.02192 -0.02192 2.05241 R3 2.52292 0.00541 0.00000 0.00922 0.00922 2.53214 R4 2.08870 -0.01011 0.00000 -0.03022 -0.03022 2.05849 R5 2.73909 0.01946 0.00000 0.05031 0.05031 2.78940 R6 2.08870 -0.01011 0.00000 -0.03022 -0.03022 2.05849 R7 2.52292 0.00541 0.00000 0.00922 0.00922 2.53214 R8 2.07424 -0.00731 0.00000 -0.02132 -0.02132 2.05292 R9 2.07433 -0.00752 0.00000 -0.02192 -0.02192 2.05241 A1 2.00633 0.00193 0.00000 0.01180 0.01180 2.01813 A2 2.14914 -0.00112 0.00000 -0.00683 -0.00683 2.14231 A3 2.12771 -0.00081 0.00000 -0.00497 -0.00497 2.12274 A4 2.09124 -0.00784 0.00000 -0.04102 -0.04102 2.05022 A5 2.19327 0.00840 0.00000 0.03757 0.03757 2.23085 A6 1.99867 -0.00056 0.00000 0.00344 0.00344 2.00212 A7 1.99867 -0.00056 0.00000 0.00344 0.00344 2.00212 A8 2.19327 0.00840 0.00000 0.03757 0.03757 2.23085 A9 2.09124 -0.00784 0.00000 -0.04102 -0.04102 2.05022 A10 2.14914 -0.00112 0.00000 -0.00683 -0.00683 2.14231 A11 2.12771 -0.00081 0.00000 -0.00497 -0.00497 2.12274 A12 2.00633 0.00193 0.00000 0.01180 0.01180 2.01813 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.019462 0.000450 NO RMS Force 0.005873 0.000300 NO Maximum Displacement 0.173662 0.001800 NO RMS Displacement 0.062405 0.001200 NO Predicted change in Energy=-1.859700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.559642 -0.504942 2 1 0 0.000000 1.198143 -1.529388 3 1 0 0.000000 2.639391 -0.387762 4 6 0 0.000000 0.738044 0.553565 5 1 0 0.000000 1.193448 1.543105 6 6 0 0.000000 -0.738044 0.553565 7 1 0 0.000000 -1.193448 1.543105 8 6 0 0.000000 -1.559642 -0.504942 9 1 0 0.000000 -1.198143 -1.529388 10 1 0 0.000000 -2.639391 -0.387762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086357 0.000000 3 H 1.086089 1.838615 0.000000 4 C 1.339948 2.133163 2.121607 0.000000 5 H 2.080527 3.072496 2.412260 1.089304 0.000000 6 C 2.529782 2.843855 3.506160 1.476087 2.170219 7 H 3.431327 3.893574 4.291725 2.170219 2.386897 8 C 3.119285 2.941916 4.200668 2.529782 3.431327 9 H 2.941916 2.396286 4.003746 2.843855 3.893574 10 H 4.200668 4.003746 5.278782 3.506160 4.291725 6 7 8 9 10 6 C 0.000000 7 H 1.089304 0.000000 8 C 1.339948 2.080527 0.000000 9 H 2.133163 3.072496 1.086357 0.000000 10 H 2.121607 2.412260 1.086089 1.838615 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.559642 -0.499455 2 1 0 0.000000 1.198143 -1.523901 3 1 0 0.000000 2.639391 -0.382274 4 6 0 0.000000 0.738044 0.559052 5 1 0 0.000000 1.193448 1.548592 6 6 0 0.000000 -0.738044 0.559052 7 1 0 0.000000 -1.193448 1.548592 8 6 0 0.000000 -1.559642 -0.499455 9 1 0 0.000000 -1.198143 -1.523901 10 1 0 0.000000 -2.639391 -0.382274 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7014535 5.5378595 4.4119909 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.2277291350 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.92D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\DIELS ALDER\cis-butadiene_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4448754. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985866839 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000521783 -0.001245293 2 1 0.000000000 -0.001149574 -0.000575078 3 1 0.000000000 -0.000234157 0.001210080 4 6 0.000000000 -0.001678364 0.000103759 5 1 0.000000000 -0.000381228 0.000506532 6 6 0.000000000 0.001678364 0.000103759 7 1 0.000000000 0.000381228 0.000506532 8 6 0.000000000 0.000521783 -0.001245293 9 1 0.000000000 0.001149574 -0.000575078 10 1 0.000000000 0.000234157 0.001210080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001678364 RMS 0.000740448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003965107 RMS 0.001141340 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.53D-03 DEPred=-1.86D-03 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4246D-01 Trust test= 8.21D-01 RLast= 1.14D-01 DXMaxT set to 3.42D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01434 0.02209 0.02209 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.15338 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16324 0.22000 0.24037 Eigenvalues --- 0.32639 0.33103 0.33693 0.33939 0.33945 Eigenvalues --- 0.34200 0.41963 0.58324 0.58574 RFO step: Lambda=-7.20152281D-05 EMin= 1.43444607D-02 Quartic linear search produced a step of -0.13314. Iteration 1 RMS(Cart)= 0.01387665 RMS(Int)= 0.00003853 Iteration 2 RMS(Cart)= 0.00004858 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.07D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05292 0.00092 0.00284 -0.00078 0.00206 2.05497 R2 2.05241 -0.00010 0.00292 -0.00349 -0.00058 2.05183 R3 2.53214 -0.00069 -0.00123 0.00036 -0.00087 2.53127 R4 2.05849 0.00030 0.00402 -0.00366 0.00036 2.05884 R5 2.78940 -0.00397 -0.00670 -0.00152 -0.00822 2.78118 R6 2.05849 0.00030 0.00402 -0.00366 0.00036 2.05884 R7 2.53214 -0.00069 -0.00123 0.00036 -0.00087 2.53127 R8 2.05292 0.00092 0.00284 -0.00078 0.00206 2.05497 R9 2.05241 -0.00010 0.00292 -0.00349 -0.00058 2.05183 A1 2.01813 0.00145 -0.00157 0.00953 0.00796 2.02609 A2 2.14231 -0.00038 0.00091 -0.00303 -0.00212 2.14019 A3 2.12274 -0.00107 0.00066 -0.00650 -0.00583 2.11691 A4 2.05022 0.00174 0.00546 0.00184 0.00730 2.05753 A5 2.23085 -0.00233 -0.00500 -0.00375 -0.00875 2.22209 A6 2.00212 0.00059 -0.00046 0.00191 0.00145 2.00356 A7 2.00212 0.00059 -0.00046 0.00191 0.00145 2.00356 A8 2.23085 -0.00233 -0.00500 -0.00375 -0.00875 2.22209 A9 2.05022 0.00174 0.00546 0.00184 0.00730 2.05753 A10 2.14231 -0.00038 0.00091 -0.00303 -0.00212 2.14019 A11 2.12274 -0.00107 0.00066 -0.00650 -0.00583 2.11691 A12 2.01813 0.00145 -0.00157 0.00953 0.00796 2.02609 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003965 0.000450 NO RMS Force 0.001141 0.000300 NO Maximum Displacement 0.043919 0.001800 NO RMS Displacement 0.013895 0.001200 NO Predicted change in Energy=-6.980218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.547894 -0.507516 2 1 0 0.000000 1.174902 -1.528992 3 1 0 0.000000 2.627677 -0.393520 4 6 0 0.000000 0.735870 0.557777 5 1 0 0.000000 1.192788 1.546828 6 6 0 0.000000 -0.735870 0.557777 7 1 0 0.000000 -1.192788 1.546828 8 6 0 0.000000 -1.547894 -0.507516 9 1 0 0.000000 -1.174902 -1.528992 10 1 0 0.000000 -2.627677 -0.393520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087444 0.000000 3 H 1.085784 1.843868 0.000000 4 C 1.339490 2.132452 2.117522 0.000000 5 H 2.084809 3.075871 2.413267 1.089493 0.000000 6 C 2.520005 2.829426 3.495485 1.471740 2.167474 7 H 3.425152 3.881575 4.284962 2.167474 2.385576 8 C 3.095788 2.908098 4.177127 2.520005 3.425152 9 H 2.908098 2.349805 3.968489 2.829426 3.881575 10 H 4.177127 3.968489 5.255354 3.495485 4.284962 6 7 8 9 10 6 C 0.000000 7 H 1.089493 0.000000 8 C 1.339490 2.084809 0.000000 9 H 2.132452 3.075871 1.087444 0.000000 10 H 2.117522 2.413267 1.085784 1.843868 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.547894 -0.502575 2 1 0 0.000000 1.174902 -1.524050 3 1 0 0.000000 2.627677 -0.388579 4 6 0 0.000000 0.735870 0.562718 5 1 0 0.000000 1.192788 1.551769 6 6 0 0.000000 -0.735870 0.562718 7 1 0 0.000000 -1.192788 1.551769 8 6 0 0.000000 -1.547894 -0.502575 9 1 0 0.000000 -1.174902 -1.524050 10 1 0 0.000000 -2.627677 -0.388579 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5128815 5.6111391 4.4503642 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4395523836 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.88D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\DIELS ALDER\cis-butadiene_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4448754. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985947625 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000323499 -0.000842754 2 1 0.000000000 -0.000287565 0.000179425 3 1 0.000000000 0.000048372 0.000346562 4 6 0.000000000 -0.000415622 0.000239097 5 1 0.000000000 0.000101307 0.000077670 6 6 0.000000000 0.000415622 0.000239097 7 1 0.000000000 -0.000101307 0.000077670 8 6 0.000000000 -0.000323499 -0.000842754 9 1 0.000000000 0.000287565 0.000179425 10 1 0.000000000 -0.000048372 0.000346562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842754 RMS 0.000294213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459432 RMS 0.000183369 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= -8.08D-05 DEPred=-6.98D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 5.7595D-01 7.0111D-02 Trust test= 1.16D+00 RLast= 2.34D-02 DXMaxT set to 3.42D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01434 0.02211 0.02211 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.13381 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16388 0.22000 0.22921 Eigenvalues --- 0.32588 0.33103 0.33704 0.33939 0.33945 Eigenvalues --- 0.34363 0.41051 0.58324 0.59639 RFO step: Lambda=-3.97617573D-06 EMin= 1.43444607D-02 Quartic linear search produced a step of 0.13817. Iteration 1 RMS(Cart)= 0.00221723 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.64D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05497 -0.00007 0.00028 -0.00059 -0.00031 2.05466 R2 2.05183 0.00008 -0.00008 0.00025 0.00017 2.05201 R3 2.53127 0.00030 -0.00012 0.00075 0.00063 2.53190 R4 2.05884 0.00011 0.00005 0.00020 0.00025 2.05910 R5 2.78118 -0.00023 -0.00114 0.00055 -0.00058 2.78060 R6 2.05884 0.00011 0.00005 0.00020 0.00025 2.05910 R7 2.53127 0.00030 -0.00012 0.00075 0.00063 2.53190 R8 2.05497 -0.00007 0.00028 -0.00059 -0.00031 2.05466 R9 2.05183 0.00008 -0.00008 0.00025 0.00017 2.05201 A1 2.02609 0.00046 0.00110 0.00237 0.00347 2.02956 A2 2.14019 -0.00022 -0.00029 -0.00136 -0.00166 2.13853 A3 2.11691 -0.00024 -0.00081 -0.00101 -0.00181 2.11510 A4 2.05753 0.00006 0.00101 -0.00087 0.00014 2.05766 A5 2.22209 -0.00024 -0.00121 -0.00003 -0.00124 2.22085 A6 2.00356 0.00018 0.00020 0.00090 0.00110 2.00467 A7 2.00356 0.00018 0.00020 0.00090 0.00110 2.00467 A8 2.22209 -0.00024 -0.00121 -0.00003 -0.00124 2.22085 A9 2.05753 0.00006 0.00101 -0.00087 0.00014 2.05766 A10 2.14019 -0.00022 -0.00029 -0.00136 -0.00166 2.13853 A11 2.11691 -0.00024 -0.00081 -0.00101 -0.00181 2.11510 A12 2.02609 0.00046 0.00110 0.00237 0.00347 2.02956 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.007890 0.001800 NO RMS Displacement 0.002217 0.001200 NO Predicted change in Energy=-3.265856D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.546621 -0.508322 2 1 0 0.000000 1.170727 -1.528560 3 1 0 0.000000 2.626429 -0.393698 4 6 0 0.000000 0.735716 0.558244 5 1 0 0.000000 1.193781 1.546912 6 6 0 0.000000 -0.735716 0.558244 7 1 0 0.000000 -1.193781 1.546912 8 6 0 0.000000 -1.546621 -0.508322 9 1 0 0.000000 -1.170727 -1.528560 10 1 0 0.000000 -2.626429 -0.393698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087282 0.000000 3 H 1.085874 1.845800 0.000000 4 C 1.339825 2.131662 2.116834 0.000000 5 H 2.085302 3.075558 2.412146 1.089627 0.000000 6 C 2.519251 2.826531 3.494311 1.471433 2.168046 7 H 3.425462 3.879359 4.284853 2.168046 2.387561 8 C 3.093243 2.902562 4.174624 2.519251 3.425462 9 H 2.902562 2.341454 3.963118 2.826531 3.879359 10 H 4.174624 3.963118 5.252858 3.494311 4.284853 6 7 8 9 10 6 C 0.000000 7 H 1.089627 0.000000 8 C 1.339825 2.085302 0.000000 9 H 2.131662 3.075558 1.087282 0.000000 10 H 2.116834 2.412146 1.085874 1.845800 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.546621 -0.503268 2 1 0 0.000000 1.170727 -1.523505 3 1 0 0.000000 2.626429 -0.388644 4 6 0 0.000000 0.735716 0.563298 5 1 0 0.000000 1.193781 1.551967 6 6 0 0.000000 -0.735716 0.563298 7 1 0 0.000000 -1.193781 1.551967 8 6 0 0.000000 -1.546621 -0.503268 9 1 0 0.000000 -1.170727 -1.523505 10 1 0 0.000000 -2.626429 -0.388644 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4850469 5.6191325 4.4541959 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4536229649 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.87D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\DIELS ALDER\cis-butadiene_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=4448754. 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(RB3LYP) = -155.985951200 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000127112 -0.000129434 2 1 0.000000000 -0.000037467 0.000033625 3 1 0.000000000 -0.000020006 0.000052374 4 6 0.000000000 -0.000083276 0.000041713 5 1 0.000000000 0.000023554 0.000001721 6 6 0.000000000 0.000083276 0.000041713 7 1 0.000000000 -0.000023554 0.000001721 8 6 0.000000000 -0.000127112 -0.000129434 9 1 0.000000000 0.000037467 0.000033625 10 1 0.000000000 0.000020006 0.000052374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129434 RMS 0.000056463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076723 RMS 0.000032891 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= -3.58D-06 DEPred=-3.27D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-03 DXNew= 5.7595D-01 1.9726D-02 Trust test= 1.09D+00 RLast= 6.58D-03 DXMaxT set to 3.42D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01434 0.02211 0.02211 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.11456 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16351 0.22000 0.24294 Eigenvalues --- 0.33010 0.33103 0.33826 0.33939 0.33945 Eigenvalues --- 0.34465 0.40456 0.58324 0.58568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.94889412D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12155 -0.12155 Iteration 1 RMS(Cart)= 0.00028961 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.65D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05466 -0.00002 -0.00004 -0.00003 -0.00007 2.05460 R2 2.05201 -0.00001 0.00002 -0.00008 -0.00006 2.05194 R3 2.53190 0.00008 0.00008 0.00008 0.00016 2.53206 R4 2.05910 0.00001 0.00003 -0.00001 0.00002 2.05912 R5 2.78060 0.00001 -0.00007 0.00006 -0.00001 2.78059 R6 2.05910 0.00001 0.00003 -0.00001 0.00002 2.05912 R7 2.53190 0.00008 0.00008 0.00008 0.00016 2.53206 R8 2.05466 -0.00002 -0.00004 -0.00003 -0.00007 2.05460 R9 2.05201 -0.00001 0.00002 -0.00008 -0.00006 2.05194 A1 2.02956 0.00007 0.00042 0.00021 0.00063 2.03019 A2 2.13853 -0.00003 -0.00020 -0.00005 -0.00025 2.13828 A3 2.11510 -0.00004 -0.00022 -0.00016 -0.00038 2.11472 A4 2.05766 -0.00004 0.00002 -0.00025 -0.00023 2.05743 A5 2.22085 0.00005 -0.00015 0.00031 0.00016 2.22101 A6 2.00467 0.00000 0.00013 -0.00006 0.00007 2.00474 A7 2.00467 0.00000 0.00013 -0.00006 0.00007 2.00474 A8 2.22085 0.00005 -0.00015 0.00031 0.00016 2.22101 A9 2.05766 -0.00004 0.00002 -0.00025 -0.00023 2.05743 A10 2.13853 -0.00003 -0.00020 -0.00005 -0.00025 2.13828 A11 2.11510 -0.00004 -0.00022 -0.00016 -0.00038 2.11472 A12 2.02956 0.00007 0.00042 0.00021 0.00063 2.03019 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000905 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-9.815388D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0859 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3398 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0896 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4714 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0896 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3398 -DE/DX = 0.0001 ! ! R8 R(8,9) 1.0873 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2851 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 122.5287 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1861 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8955 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.2456 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.859 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.859 -DE/DX = 0.0 ! ! A8 A(4,6,8) 127.2456 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.8955 -DE/DX = 0.0 ! ! A10 A(6,8,9) 122.5287 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.1861 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.2851 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.546621 -0.508322 2 1 0 0.000000 1.170727 -1.528560 3 1 0 0.000000 2.626429 -0.393698 4 6 0 0.000000 0.735716 0.558244 5 1 0 0.000000 1.193781 1.546912 6 6 0 0.000000 -0.735716 0.558244 7 1 0 0.000000 -1.193781 1.546912 8 6 0 0.000000 -1.546621 -0.508322 9 1 0 0.000000 -1.170727 -1.528560 10 1 0 0.000000 -2.626429 -0.393698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087282 0.000000 3 H 1.085874 1.845800 0.000000 4 C 1.339825 2.131662 2.116834 0.000000 5 H 2.085302 3.075558 2.412146 1.089627 0.000000 6 C 2.519251 2.826531 3.494311 1.471433 2.168046 7 H 3.425462 3.879359 4.284853 2.168046 2.387561 8 C 3.093243 2.902562 4.174624 2.519251 3.425462 9 H 2.902562 2.341454 3.963118 2.826531 3.879359 10 H 4.174624 3.963118 5.252858 3.494311 4.284853 6 7 8 9 10 6 C 0.000000 7 H 1.089627 0.000000 8 C 1.339825 2.085302 0.000000 9 H 2.131662 3.075558 1.087282 0.000000 10 H 2.116834 2.412146 1.085874 1.845800 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.546621 -0.503268 2 1 0 0.000000 1.170727 -1.523505 3 1 0 0.000000 2.626429 -0.388644 4 6 0 0.000000 0.735716 0.563298 5 1 0 0.000000 1.193781 1.551967 6 6 0 0.000000 -0.735716 0.563298 7 1 0 0.000000 -1.193781 1.551967 8 6 0 0.000000 -1.546621 -0.503268 9 1 0 0.000000 -1.170727 -1.523505 10 1 0 0.000000 -2.626429 -0.388644 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4850469 5.6191325 4.4541959 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19201 -10.19170 -10.18281 -10.18281 -0.79826 Alpha occ. eigenvalues -- -0.72472 -0.61822 -0.52664 -0.48754 -0.43659 Alpha occ. eigenvalues -- -0.41613 -0.35981 -0.34782 -0.31709 -0.22734 Alpha virt. eigenvalues -- -0.03012 0.09643 0.10086 0.11471 0.15317 Alpha virt. eigenvalues -- 0.19204 0.20164 0.21004 0.30624 0.34061 Alpha virt. eigenvalues -- 0.43262 0.46726 0.52743 0.53221 0.58673 Alpha virt. eigenvalues -- 0.59542 0.62691 0.64100 0.67725 0.68962 Alpha virt. eigenvalues -- 0.69324 0.83372 0.86035 0.88104 0.89353 Alpha virt. eigenvalues -- 0.93030 0.95617 0.98681 1.05513 1.07748 Alpha virt. eigenvalues -- 1.18329 1.23835 1.34039 1.45804 1.48269 Alpha virt. eigenvalues -- 1.52119 1.65586 1.75247 1.77709 1.87990 Alpha virt. eigenvalues -- 1.96079 2.00786 2.10510 2.16329 2.21977 Alpha virt. eigenvalues -- 2.25187 2.27884 2.54183 2.54995 2.55375 Alpha virt. eigenvalues -- 2.62135 2.86571 3.07921 4.06623 4.14860 Alpha virt. eigenvalues -- 4.20067 4.48256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057236 0.364819 0.364734 0.653738 -0.057721 -0.038762 2 H 0.364819 0.566545 -0.043108 -0.030958 0.006018 -0.012465 3 H 0.364734 -0.043108 0.558577 -0.020409 -0.008373 0.004446 4 C 0.653738 -0.030958 -0.020409 4.752945 0.364300 0.448128 5 H -0.057721 0.006018 -0.008373 0.364300 0.612860 -0.043448 6 C -0.038762 -0.012465 0.004446 0.448128 -0.043448 4.752945 7 H 0.006464 0.000017 -0.000167 -0.043448 -0.006884 0.364300 8 C -0.021301 0.005196 0.000082 -0.038762 0.006464 0.653738 9 H 0.005196 0.003292 -0.000102 -0.012465 0.000017 -0.030958 10 H 0.000082 -0.000102 0.000001 0.004446 -0.000167 -0.020409 7 8 9 10 1 C 0.006464 -0.021301 0.005196 0.000082 2 H 0.000017 0.005196 0.003292 -0.000102 3 H -0.000167 0.000082 -0.000102 0.000001 4 C -0.043448 -0.038762 -0.012465 0.004446 5 H -0.006884 0.006464 0.000017 -0.000167 6 C 0.364300 0.653738 -0.030958 -0.020409 7 H 0.612860 -0.057721 0.006018 -0.008373 8 C -0.057721 5.057236 0.364819 0.364734 9 H 0.006018 0.364819 0.566545 -0.043108 10 H -0.008373 0.364734 -0.043108 0.558577 Mulliken charges: 1 1 C -0.334484 2 H 0.140747 3 H 0.144320 4 C -0.077515 5 H 0.126933 6 C -0.077515 7 H 0.126933 8 C -0.334484 9 H 0.140747 10 H 0.144320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049418 4 C 0.049418 6 C 0.049418 8 C -0.049418 Electronic spatial extent (au): = 308.5914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0851 Tot= 0.0851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9017 YY= -22.7361 ZZ= -22.4597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5359 YY= 1.6297 ZZ= 1.9062 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2968 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2105 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1077 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9105 YYYY= -264.1195 ZZZZ= -95.2539 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.1059 XXZZ= -23.0058 YYZZ= -64.0969 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.044536229649D+02 E-N=-5.693575401314D+02 KE= 1.543944063297D+02 Symmetry A1 KE= 7.614252712080D+01 Symmetry A2 KE= 2.260804862505D+00 Symmetry B1 KE= 1.970318856073D+00 Symmetry B2 KE= 7.402075549028D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d)|C4H6|XW6613|28-Nov -2015|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,0.,1.5466212873,-0.5083220584|H,0., 1.1707269256,-1.5285595696|H,0.,2.6264288134,-0.3936977251|C,0.,0.7357 162541,0.5582440589|H,0.,1.1937807339,1.5469123043|C,0.,-0.7357162541, 0.5582440589|H,0.,-1.1937807339,1.5469123043|C,0.,-1.5466212873,-0.508 3220584|H,0.,-1.1707269256,-1.5285595696|H,0.,-2.6264288134,-0.3936977 251||Version=EM64W-G09RevD.01|State=1-A1|HF=-155.9859512|RMSD=6.060e-0 09|RMSF=5.646e-005|Dipole=0.,0.,0.0334805|Quadrupole=-2.6288319,1.2116 474,1.4171845,0.,0.,0.|PG=C02V [SGV(C4H6)]||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 28 11:32:33 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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\xw6613\Desktop\COMPUTATIONAL\DIELS ALDER\cis-butadiene_6-31G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,1.5466212873,-0.5083220584 H,0,0.,1.1707269256,-1.5285595696 H,0,0.,2.6264288134,-0.3936977251 C,0,0.,0.7357162541,0.5582440589 H,0,0.,1.1937807339,1.5469123043 C,0,0.,-0.7357162541,0.5582440589 H,0,0.,-1.1937807339,1.5469123043 C,0,0.,-1.5466212873,-0.5083220584 H,0,0.,-1.1707269256,-1.5285595696 H,0,0.,-2.6264288134,-0.3936977251 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0859 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3398 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0896 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4714 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3398 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0873 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.2851 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.5287 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.1861 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 117.8955 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 127.2456 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.859 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.859 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 127.2456 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.8955 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 122.5287 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 121.1861 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 116.2851 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.546621 -0.508322 2 1 0 0.000000 1.170727 -1.528560 3 1 0 0.000000 2.626429 -0.393698 4 6 0 0.000000 0.735716 0.558244 5 1 0 0.000000 1.193781 1.546912 6 6 0 0.000000 -0.735716 0.558244 7 1 0 0.000000 -1.193781 1.546912 8 6 0 0.000000 -1.546621 -0.508322 9 1 0 0.000000 -1.170727 -1.528560 10 1 0 0.000000 -2.626429 -0.393698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087282 0.000000 3 H 1.085874 1.845800 0.000000 4 C 1.339825 2.131662 2.116834 0.000000 5 H 2.085302 3.075558 2.412146 1.089627 0.000000 6 C 2.519251 2.826531 3.494311 1.471433 2.168046 7 H 3.425462 3.879359 4.284853 2.168046 2.387561 8 C 3.093243 2.902562 4.174624 2.519251 3.425462 9 H 2.902562 2.341454 3.963118 2.826531 3.879359 10 H 4.174624 3.963118 5.252858 3.494311 4.284853 6 7 8 9 10 6 C 0.000000 7 H 1.089627 0.000000 8 C 1.339825 2.085302 0.000000 9 H 2.131662 3.075558 1.087282 0.000000 10 H 2.116834 2.412146 1.085874 1.845800 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.546621 -0.503268 2 1 0 0.000000 1.170727 -1.523505 3 1 0 0.000000 2.626429 -0.388644 4 6 0 0.000000 0.735716 0.563298 5 1 0 0.000000 1.193781 1.551967 6 6 0 0.000000 -0.735716 0.563298 7 1 0 0.000000 -1.193781 1.551967 8 6 0 0.000000 -1.546621 -0.503268 9 1 0 0.000000 -1.170727 -1.523505 10 1 0 0.000000 -2.626429 -0.388644 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4850469 5.6191325 4.4541959 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4536229649 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.87D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\DIELS ALDER\cis-butadiene_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=4448754. 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(RB3LYP) = -155.985951200 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 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. Keep R1 ints in memory in symmetry-blocked form, NReq=4417848. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 4.75D-15 5.56D-09 XBig12= 8.03D+01 7.96D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.75D-15 5.56D-09 XBig12= 1.42D+01 1.12D+00. 18 vectors produced by pass 2 Test12= 4.75D-15 5.56D-09 XBig12= 4.16D-01 1.65D-01. 18 vectors produced by pass 3 Test12= 4.75D-15 5.56D-09 XBig12= 2.30D-03 1.15D-02. 18 vectors produced by pass 4 Test12= 4.75D-15 5.56D-09 XBig12= 7.38D-06 6.11D-04. 12 vectors produced by pass 5 Test12= 4.75D-15 5.56D-09 XBig12= 6.77D-09 1.46D-05. 3 vectors produced by pass 6 Test12= 4.75D-15 5.56D-09 XBig12= 5.67D-12 4.50D-07. 2 vectors produced by pass 7 Test12= 4.75D-15 5.56D-09 XBig12= 5.66D-15 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-15 Solved reduced A of dimension 107 with 18 vectors. Isotropic polarizability for W= 0.000000 41.21 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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19201 -10.19170 -10.18281 -10.18281 -0.79826 Alpha occ. eigenvalues -- -0.72472 -0.61822 -0.52664 -0.48754 -0.43659 Alpha occ. eigenvalues -- -0.41613 -0.35981 -0.34782 -0.31709 -0.22734 Alpha virt. eigenvalues -- -0.03012 0.09643 0.10086 0.11471 0.15317 Alpha virt. eigenvalues -- 0.19204 0.20164 0.21004 0.30624 0.34061 Alpha virt. eigenvalues -- 0.43262 0.46726 0.52743 0.53221 0.58673 Alpha virt. eigenvalues -- 0.59542 0.62691 0.64100 0.67725 0.68962 Alpha virt. eigenvalues -- 0.69324 0.83372 0.86035 0.88104 0.89353 Alpha virt. eigenvalues -- 0.93030 0.95617 0.98681 1.05513 1.07748 Alpha virt. eigenvalues -- 1.18329 1.23835 1.34039 1.45804 1.48269 Alpha virt. eigenvalues -- 1.52119 1.65586 1.75247 1.77709 1.87990 Alpha virt. eigenvalues -- 1.96079 2.00786 2.10510 2.16329 2.21977 Alpha virt. eigenvalues -- 2.25187 2.27884 2.54183 2.54995 2.55375 Alpha virt. eigenvalues -- 2.62135 2.86571 3.07921 4.06623 4.14860 Alpha virt. eigenvalues -- 4.20067 4.48256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057236 0.364819 0.364734 0.653738 -0.057721 -0.038762 2 H 0.364819 0.566545 -0.043108 -0.030958 0.006018 -0.012465 3 H 0.364734 -0.043108 0.558577 -0.020409 -0.008373 0.004446 4 C 0.653738 -0.030958 -0.020409 4.752945 0.364300 0.448128 5 H -0.057721 0.006018 -0.008373 0.364300 0.612860 -0.043448 6 C -0.038762 -0.012465 0.004446 0.448128 -0.043448 4.752945 7 H 0.006464 0.000017 -0.000167 -0.043448 -0.006884 0.364300 8 C -0.021301 0.005196 0.000082 -0.038762 0.006464 0.653738 9 H 0.005196 0.003292 -0.000102 -0.012465 0.000017 -0.030958 10 H 0.000082 -0.000102 0.000001 0.004446 -0.000167 -0.020409 7 8 9 10 1 C 0.006464 -0.021301 0.005196 0.000082 2 H 0.000017 0.005196 0.003292 -0.000102 3 H -0.000167 0.000082 -0.000102 0.000001 4 C -0.043448 -0.038762 -0.012465 0.004446 5 H -0.006884 0.006464 0.000017 -0.000167 6 C 0.364300 0.653738 -0.030958 -0.020409 7 H 0.612860 -0.057721 0.006018 -0.008373 8 C -0.057721 5.057236 0.364819 0.364734 9 H 0.006018 0.364819 0.566545 -0.043108 10 H -0.008373 0.364734 -0.043108 0.558577 Mulliken charges: 1 1 C -0.334484 2 H 0.140747 3 H 0.144320 4 C -0.077515 5 H 0.126933 6 C -0.077515 7 H 0.126933 8 C -0.334484 9 H 0.140747 10 H 0.144320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049418 4 C 0.049418 6 C 0.049418 8 C -0.049418 APT charges: 1 1 C -0.114707 2 H 0.026748 3 H 0.026677 4 C 0.066542 5 H -0.005259 6 C 0.066542 7 H -0.005259 8 C -0.114707 9 H 0.026748 10 H 0.026677 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.061283 4 C 0.061283 6 C 0.061283 8 C -0.061283 Electronic spatial extent (au): = 308.5914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0851 Tot= 0.0851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9017 YY= -22.7361 ZZ= -22.4597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5359 YY= 1.6297 ZZ= 1.9062 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2968 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2105 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1077 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9105 YYYY= -264.1195 ZZZZ= -95.2539 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.1059 XXZZ= -23.0058 YYZZ= -64.0969 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.044536229649D+02 E-N=-5.693575401495D+02 KE= 1.543944062370D+02 Symmetry A1 KE= 7.614252707424D+01 Symmetry A2 KE= 2.260804852813D+00 Symmetry B1 KE= 1.970318863006D+00 Symmetry B2 KE= 7.402075544699D+01 Exact polarizability: 15.435 0.000 62.379 0.000 0.000 45.819 Approx polarizability: 21.397 0.000 91.695 0.000 0.000 71.485 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -125.6672 -7.8843 -5.1201 -3.6739 0.0006 0.0012 Low frequencies --- 0.0012 295.4754 518.1398 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.9482313 0.7657679 0.2510399 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 A2 A1 B1 Frequencies -- -125.6671 295.4754 518.1398 Red. masses -- 1.4351 2.5598 1.1877 Frc consts -- 0.0134 0.1317 0.1879 IR Inten -- 0.0000 0.0154 11.2242 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.24 0.07 0.04 0.00 0.00 2 1 0.49 0.00 0.00 0.00 0.49 -0.02 -0.33 0.00 0.00 3 1 -0.16 0.00 0.00 0.00 0.21 0.36 0.53 0.00 0.00 4 6 -0.12 0.00 0.00 0.00 0.00 -0.10 -0.08 0.00 0.00 5 1 -0.46 0.00 0.00 0.00 -0.12 -0.04 0.32 0.00 0.00 6 6 0.12 0.00 0.00 0.00 0.00 -0.10 -0.08 0.00 0.00 7 1 0.46 0.00 0.00 0.00 0.12 -0.04 0.32 0.00 0.00 8 6 -0.08 0.00 0.00 0.00 -0.24 0.07 0.04 0.00 0.00 9 1 -0.49 0.00 0.00 0.00 -0.49 -0.02 -0.33 0.00 0.00 10 1 0.16 0.00 0.00 0.00 -0.21 0.36 0.53 0.00 0.00 4 5 6 B2 A2 A1 Frequencies -- 568.5531 748.4975 888.3684 Red. masses -- 2.0792 1.7489 2.1205 Frc consts -- 0.3960 0.5773 0.9860 IR Inten -- 4.9176 0.0000 0.0475 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.05 -0.01 0.00 0.00 0.00 0.14 -0.03 2 1 0.00 -0.48 0.20 0.27 0.00 0.00 0.00 -0.28 0.12 3 1 0.00 -0.03 -0.36 -0.62 0.00 0.00 0.00 0.20 -0.54 4 6 0.00 0.11 0.17 0.18 0.00 0.00 0.00 0.16 0.06 5 1 0.00 0.02 0.21 -0.07 0.00 0.00 0.00 0.12 0.08 6 6 0.00 0.11 -0.17 -0.18 0.00 0.00 0.00 -0.16 0.06 7 1 0.00 0.02 -0.21 0.07 0.00 0.00 0.00 -0.12 0.08 8 6 0.00 -0.07 -0.05 0.01 0.00 0.00 0.00 -0.14 -0.03 9 1 0.00 -0.48 -0.20 -0.27 0.00 0.00 0.00 0.28 0.12 10 1 0.00 -0.03 0.36 0.62 0.00 0.00 0.00 -0.20 -0.54 7 8 9 A2 B1 B1 Frequencies -- 927.5092 929.7194 1038.0267 Red. masses -- 1.4208 1.3631 1.0887 Frc consts -- 0.7201 0.6942 0.6912 IR Inten -- 0.0000 69.9765 25.8055 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 2 1 -0.52 0.00 0.00 -0.48 0.00 0.00 -0.36 0.00 0.00 3 1 -0.46 0.00 0.00 -0.50 0.00 0.00 0.23 0.00 0.00 4 6 -0.06 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 5 1 0.02 0.00 0.00 0.04 0.00 0.00 -0.56 0.00 0.00 6 6 0.06 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 7 1 -0.02 0.00 0.00 0.04 0.00 0.00 -0.56 0.00 0.00 8 6 -0.12 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 9 1 0.52 0.00 0.00 -0.48 0.00 0.00 -0.36 0.00 0.00 10 1 0.46 0.00 0.00 -0.50 0.00 0.00 0.23 0.00 0.00 10 11 12 A2 A1 B2 Frequencies -- 1039.9155 1073.7053 1121.7413 Red. masses -- 1.1234 1.4521 1.6120 Frc consts -- 0.7158 0.9863 1.1951 IR Inten -- 0.0000 0.0113 9.9768 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.07 0.00 -0.12 -0.02 2 1 0.30 0.00 0.00 0.00 -0.35 0.21 0.00 0.31 -0.17 3 1 -0.19 0.00 0.00 0.00 0.05 -0.26 0.00 -0.17 0.48 4 6 -0.07 0.00 0.00 0.00 -0.09 -0.08 0.00 0.08 0.07 5 1 0.61 0.00 0.00 0.00 -0.48 0.10 0.00 0.29 -0.03 6 6 0.07 0.00 0.00 0.00 0.09 -0.08 0.00 0.08 -0.07 7 1 -0.61 0.00 0.00 0.00 0.48 0.10 0.00 0.29 0.03 8 6 0.00 0.00 0.00 0.00 -0.02 0.07 0.00 -0.12 0.02 9 1 -0.30 0.00 0.00 0.00 0.35 0.21 0.00 0.31 0.17 10 1 0.19 0.00 0.00 0.00 -0.05 -0.26 0.00 -0.17 -0.48 13 14 15 B2 A1 B2 Frequencies -- 1331.0316 1374.1540 1461.6787 Red. masses -- 1.2794 1.2640 1.1542 Frc consts -- 1.3355 1.4063 1.4529 IR Inten -- 0.2957 0.5153 2.8974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 -0.01 -0.08 0.00 0.01 -0.03 2 1 0.00 -0.27 0.20 0.00 0.28 -0.19 0.00 -0.40 0.14 3 1 0.00 -0.01 0.08 0.00 0.00 -0.05 0.00 -0.06 0.47 4 6 0.00 -0.02 -0.06 0.00 0.02 0.07 0.00 0.05 -0.06 5 1 0.00 0.52 -0.31 0.00 -0.51 0.33 0.00 -0.28 0.09 6 6 0.00 -0.02 0.06 0.00 -0.02 0.07 0.00 0.05 0.06 7 1 0.00 0.52 0.31 0.00 0.51 0.33 0.00 -0.28 -0.09 8 6 0.00 0.00 -0.09 0.00 0.01 -0.08 0.00 0.01 0.03 9 1 0.00 -0.27 -0.20 0.00 -0.28 -0.19 0.00 -0.40 -0.14 10 1 0.00 -0.01 -0.08 0.00 0.00 -0.05 0.00 -0.06 -0.47 16 17 18 A1 A1 B2 Frequencies -- 1488.8742 1690.8678 1724.6356 Red. masses -- 1.3000 4.2857 3.6399 Frc consts -- 1.6979 7.2192 6.3788 IR Inten -- 6.7618 1.7487 0.8277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.17 -0.19 0.00 -0.14 0.18 2 1 0.00 -0.38 0.12 0.00 -0.45 0.02 0.00 0.33 0.03 3 1 0.00 -0.07 0.52 0.00 0.13 0.32 0.00 -0.12 -0.30 4 6 0.00 0.11 -0.03 0.00 -0.24 0.16 0.00 0.16 -0.20 5 1 0.00 -0.18 0.10 0.00 0.17 -0.01 0.00 -0.41 0.03 6 6 0.00 -0.11 -0.03 0.00 0.24 0.16 0.00 0.16 0.20 7 1 0.00 0.18 0.10 0.00 -0.17 -0.01 0.00 -0.41 -0.03 8 6 0.00 0.00 -0.03 0.00 -0.17 -0.19 0.00 -0.14 -0.18 9 1 0.00 0.38 0.12 0.00 0.45 0.02 0.00 0.33 -0.03 10 1 0.00 0.07 0.52 0.00 -0.13 0.32 0.00 -0.12 0.30 19 20 21 B2 A1 B2 Frequencies -- 3147.9914 3162.0486 3165.4790 Red. masses -- 1.0841 1.0710 1.0637 Frc consts -- 6.3296 6.3095 6.2801 IR Inten -- 12.4632 39.7428 4.2073 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 0.02 -0.04 2 1 0.00 -0.02 -0.04 0.00 0.11 0.28 0.00 0.20 0.52 3 1 0.00 0.13 0.02 0.00 -0.34 -0.04 0.00 -0.42 -0.06 4 6 0.00 0.02 0.05 0.00 -0.02 -0.04 0.00 0.00 0.01 5 1 0.00 -0.29 -0.63 0.00 0.23 0.49 0.00 -0.04 -0.09 6 6 0.00 0.02 -0.05 0.00 0.02 -0.04 0.00 0.00 -0.01 7 1 0.00 -0.29 0.63 0.00 -0.23 0.49 0.00 -0.04 0.09 8 6 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.02 0.04 9 1 0.00 -0.02 0.04 0.00 -0.11 0.28 0.00 0.20 -0.52 10 1 0.00 0.13 -0.02 0.00 0.34 -0.04 0.00 -0.42 0.06 22 23 24 A1 B2 A1 Frequencies -- 3172.5847 3244.0566 3247.3685 Red. masses -- 1.0782 1.1156 1.1160 Frc consts -- 6.3942 6.9175 6.9341 IR Inten -- 0.5700 19.3097 11.7709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 0.00 0.06 0.04 0.00 -0.06 -0.04 2 1 0.00 -0.16 -0.43 0.00 -0.15 -0.41 0.00 0.15 0.42 3 1 0.00 0.31 0.04 0.00 -0.55 -0.06 0.00 0.53 0.05 4 6 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 0.00 0.18 0.39 0.00 -0.03 -0.07 0.00 0.04 0.08 6 6 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.00 -0.18 0.39 0.00 -0.03 0.07 0.00 -0.04 0.08 8 6 0.00 0.02 0.04 0.00 0.06 -0.04 0.00 0.06 -0.04 9 1 0.00 0.16 -0.43 0.00 -0.15 0.41 0.00 -0.15 0.42 10 1 0.00 -0.31 0.04 0.00 -0.55 0.06 0.00 -0.53 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.99987 321.17791 405.17778 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.03112 0.26968 0.21377 Rotational constants (GHZ): 21.48505 5.61913 4.45420 1 imaginary frequencies ignored. Zero-point vibrational energy 223464.9 (Joules/Mol) 53.40940 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 425.12 745.49 818.02 1076.92 1278.16 (Kelvin) 1334.48 1337.66 1493.49 1496.20 1544.82 1613.93 1915.06 1977.10 2103.03 2142.16 2432.78 2481.36 4529.25 4549.48 4554.41 4564.64 4667.47 4672.23 Zero-point correction= 0.085113 (Hartree/Particle) Thermal correction to Energy= 0.089156 Thermal correction to Enthalpy= 0.090100 Thermal correction to Gibbs Free Energy= 0.059695 Sum of electronic and zero-point Energies= -155.900838 Sum of electronic and thermal Energies= -155.896795 Sum of electronic and thermal Enthalpies= -155.895851 Sum of electronic and thermal Free Energies= -155.926256 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.946 13.855 63.992 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.529 Vibrational 54.169 7.893 3.579 Vibration 1 0.690 1.682 1.442 Vibration 2 0.873 1.210 0.614 Vibration 3 0.925 1.099 0.507 Q Log10(Q) Ln(Q) Total Bot 0.348373D-27 -27.457955 -63.224278 Total V=0 0.491319D+12 11.691364 26.920359 Vib (Bot) 0.119201D-38 -38.923719 -89.625174 Vib (Bot) 1 0.645259D+00 -0.190266 -0.438103 Vib (Bot) 2 0.312057D+00 -0.505766 -1.164570 Vib (Bot) 3 0.271083D+00 -0.566897 -1.305329 Vib (V=0) 0.168113D+01 0.225600 0.519464 Vib (V=0) 1 0.131631D+01 0.119358 0.274831 Vib (V=0) 2 0.108939D+01 0.037183 0.085617 Vib (V=0) 3 0.106876D+01 0.028880 0.066498 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.187133D+05 4.272151 9.836992 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000127117 -0.000129460 2 1 0.000000000 -0.000037464 0.000033645 3 1 0.000000000 -0.000020014 0.000052378 4 6 0.000000000 -0.000083265 0.000041697 5 1 0.000000000 0.000023558 0.000001740 6 6 0.000000000 0.000083265 0.000041697 7 1 0.000000000 -0.000023558 0.000001740 8 6 0.000000000 -0.000127117 -0.000129460 9 1 0.000000000 0.000037464 0.000033645 10 1 0.000000000 0.000020014 0.000052378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129460 RMS 0.000056467 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076726 RMS 0.000032894 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 --- -0.00227 0.02352 0.02429 0.02885 0.02975 Eigenvalues --- 0.03865 0.03890 0.10579 0.11037 0.11145 Eigenvalues --- 0.11536 0.13873 0.13897 0.17343 0.19262 Eigenvalues --- 0.34913 0.35337 0.35424 0.36082 0.36430 Eigenvalues --- 0.36590 0.36917 0.61157 0.62624 Eigenvalue 1 is -2.27D-03 should be greater than 0.000000 Eigenvector: D6 D8 D5 D7 D11 1 -0.52593 -0.49259 -0.49259 -0.45925 -0.08264 D1 D3 D12 D9 D2 1 -0.08264 -0.06092 -0.06092 -0.04841 -0.04841 Angle between quadratic step and forces= 28.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037905 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.20D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05466 -0.00002 0.00000 -0.00007 -0.00007 2.05460 R2 2.05201 -0.00001 0.00000 -0.00006 -0.00006 2.05194 R3 2.53190 0.00008 0.00000 0.00017 0.00017 2.53208 R4 2.05910 0.00001 0.00000 0.00004 0.00004 2.05914 R5 2.78060 0.00001 0.00000 -0.00008 -0.00008 2.78052 R6 2.05910 0.00001 0.00000 0.00004 0.00004 2.05914 R7 2.53190 0.00008 0.00000 0.00017 0.00017 2.53208 R8 2.05466 -0.00002 0.00000 -0.00007 -0.00007 2.05460 R9 2.05201 -0.00001 0.00000 -0.00006 -0.00006 2.05194 A1 2.02956 0.00007 0.00000 0.00066 0.00066 2.03022 A2 2.13853 -0.00003 0.00000 -0.00024 -0.00024 2.13829 A3 2.11510 -0.00004 0.00000 -0.00042 -0.00042 2.11468 A4 2.05766 -0.00004 0.00000 -0.00028 -0.00028 2.05738 A5 2.22085 0.00005 0.00000 0.00023 0.00023 2.22109 A6 2.00467 0.00000 0.00000 0.00005 0.00005 2.00472 A7 2.00467 0.00000 0.00000 0.00005 0.00005 2.00472 A8 2.22085 0.00005 0.00000 0.00023 0.00023 2.22109 A9 2.05766 -0.00004 0.00000 -0.00028 -0.00028 2.05738 A10 2.13853 -0.00003 0.00000 -0.00024 -0.00024 2.13829 A11 2.11510 -0.00004 0.00000 -0.00042 -0.00042 2.11468 A12 2.02956 0.00007 0.00000 0.00066 0.00066 2.03022 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001133 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-1.083288D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0859 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3398 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0896 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4714 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0896 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3398 -DE/DX = 0.0001 ! ! R8 R(8,9) 1.0873 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2851 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 122.5287 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1861 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8955 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.2456 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.859 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.859 -DE/DX = 0.0 ! ! A8 A(4,6,8) 127.2456 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.8955 -DE/DX = 0.0 ! ! A10 A(6,8,9) 122.5287 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.1861 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.2851 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! 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I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 28 11:32:57 2015.