Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4040. 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 26-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\CISBUTAD IENE_6-21G_OPT.chk Default route: MaxDisk=10GB -------------------------------------------- # opt=tight b3lyp/6-31g(d) geom=connectivity -------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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; 1/7=10,14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=3/3(-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 -1.53001 -0.48136 -0.09259 H -1.17077 -1.40209 -0.51157 H -2.57931 -0.42958 0.12547 C -0.72747 0.54259 0.12692 H -1.13567 1.46426 0.50306 C 0.72747 0.54259 -0.12692 H 1.13567 1.46425 -0.50306 C 1.53001 -0.48136 0.09259 H 2.57931 -0.42958 -0.12547 H 1.17077 -1.40209 0.51157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 estimate D2E/DX2 ! ! R2 R(1,3) 1.073 estimate D2E/DX2 ! ! R3 R(1,4) 1.3194 estimate D2E/DX2 ! ! R4 R(4,5) 1.0759 estimate D2E/DX2 ! ! R5 R(4,6) 1.4769 estimate D2E/DX2 ! ! R6 R(6,7) 1.0759 estimate D2E/DX2 ! ! R7 R(6,8) 1.3194 estimate D2E/DX2 ! ! R8 R(8,9) 1.073 estimate D2E/DX2 ! ! R9 R(8,10) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.6144 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8054 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.5739 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.4864 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.7944 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.7113 estimate D2E/DX2 ! ! A7 A(4,6,7) 115.7115 estimate D2E/DX2 ! ! A8 A(4,6,8) 124.7943 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.4864 estimate D2E/DX2 ! ! A10 A(6,8,9) 121.5738 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.8054 estimate D2E/DX2 ! ! A12 A(9,8,10) 116.6144 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 177.0044 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -1.931 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -2.0457 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.0189 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 142.868 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -38.1602 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -36.1035 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 142.8684 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 179.0187 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -1.931 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -2.0455 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 177.0048 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 -1.530011 -0.481355 -0.092590 2 1 0 -1.170769 -1.402087 -0.511569 3 1 0 -2.579311 -0.429577 0.125470 4 6 0 -0.727469 0.542590 0.126919 5 1 0 -1.135665 1.464256 0.503058 6 6 0 0.727470 0.542591 -0.126918 7 1 0 1.135666 1.464254 -0.503061 8 6 0 1.530010 -0.481356 0.092590 9 1 0 2.579310 -0.429579 -0.125472 10 1 0 1.170767 -1.402087 0.511567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073474 0.000000 3 H 1.072969 1.826358 0.000000 4 C 1.319364 2.094266 2.091514 0.000000 5 H 2.072609 3.040826 2.411077 1.075906 0.000000 6 C 2.479085 2.744638 3.455953 1.476916 2.172006 7 H 3.325615 3.679079 4.216954 2.172006 2.484194 8 C 3.065619 2.916669 4.109779 2.479084 3.325615 9 H 4.109779 3.893319 5.164721 3.455952 4.216954 10 H 2.916668 2.555308 3.893319 2.744635 3.679079 6 7 8 9 10 6 C 0.000000 7 H 1.075904 0.000000 8 C 1.319364 2.072608 0.000000 9 H 2.091513 2.411075 1.072969 0.000000 10 H 2.094265 3.040824 1.073472 1.826358 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 1.530011 -0.481355 0.092590 2 1 0 1.170769 -1.402087 0.511569 3 1 0 2.579311 -0.429577 -0.125470 4 6 0 0.727469 0.542590 -0.126919 5 1 0 1.135665 1.464256 -0.503058 6 6 0 -0.727470 0.542591 0.126918 7 1 0 -1.135666 1.464254 0.503061 8 6 0 -1.530010 -0.481356 -0.092590 9 1 0 -2.579310 -0.429579 0.125472 10 1 0 -1.170767 -1.402087 -0.511567 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0396193 5.6582342 4.6393740 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6340202616 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 3.49D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4383602. 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) = -155.984661118 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18728 -10.18698 -10.17617 -10.17617 -0.80320 Alpha occ. eigenvalues -- -0.72902 -0.61521 -0.53145 -0.48921 -0.43444 Alpha occ. eigenvalues -- -0.42678 -0.37218 -0.34245 -0.30291 -0.23645 Alpha virt. eigenvalues -- -0.01320 0.07340 0.11757 0.13559 0.15228 Alpha virt. eigenvalues -- 0.17708 0.19275 0.21788 0.32481 0.33948 Alpha virt. eigenvalues -- 0.39981 0.48015 0.53828 0.54432 0.57152 Alpha virt. eigenvalues -- 0.58612 0.63946 0.65880 0.67491 0.69766 Alpha virt. eigenvalues -- 0.69953 0.84922 0.85869 0.87975 0.90515 Alpha virt. eigenvalues -- 0.92791 0.95621 0.96118 0.97291 1.10298 Alpha virt. eigenvalues -- 1.15840 1.20620 1.28199 1.50592 1.51498 Alpha virt. eigenvalues -- 1.54227 1.65279 1.77140 1.78448 1.92960 Alpha virt. eigenvalues -- 1.98337 2.02001 2.12045 2.12966 2.23036 Alpha virt. eigenvalues -- 2.28583 2.37277 2.47624 2.52333 2.63427 Alpha virt. eigenvalues -- 2.71078 2.85406 3.05695 4.10283 4.14363 Alpha virt. eigenvalues -- 4.22453 4.45096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012549 0.369547 0.363896 0.678492 -0.051880 -0.039158 2 H 0.369547 0.563024 -0.043603 -0.035001 0.006572 -0.011990 3 H 0.363896 -0.043603 0.566361 -0.024244 -0.008354 0.005234 4 C 0.678492 -0.035001 -0.024244 4.769321 0.363611 0.429136 5 H -0.051880 0.006572 -0.008354 0.363611 0.604775 -0.048016 6 C -0.039158 -0.011990 0.005234 0.429136 -0.048016 4.769321 7 H 0.005002 0.000145 -0.000197 -0.048016 -0.002789 0.363611 8 C -0.016331 0.005880 0.000153 -0.039158 0.005002 0.678492 9 H 0.000153 -0.000147 0.000004 0.005234 -0.000197 -0.024244 10 H 0.005880 0.002066 -0.000147 -0.011990 0.000145 -0.035001 7 8 9 10 1 C 0.005002 -0.016331 0.000153 0.005880 2 H 0.000145 0.005880 -0.000147 0.002066 3 H -0.000197 0.000153 0.000004 -0.000147 4 C -0.048016 -0.039158 0.005234 -0.011990 5 H -0.002789 0.005002 -0.000197 0.000145 6 C 0.363611 0.678492 -0.024244 -0.035001 7 H 0.604774 -0.051879 -0.008354 0.006572 8 C -0.051879 5.012549 0.363896 0.369547 9 H -0.008354 0.363896 0.566361 -0.043603 10 H 0.006572 0.369547 -0.043603 0.563024 Mulliken charges: 1 1 C -0.328150 2 H 0.143508 3 H 0.140897 4 C -0.087385 5 H 0.131130 6 C -0.087385 7 H 0.131131 8 C -0.328150 9 H 0.140897 10 H 0.143508 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043746 4 C 0.043745 6 C 0.043746 8 C -0.043745 Electronic spatial extent (au): = 301.8221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1426 Z= 0.0000 Tot= 0.1426 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0422 YY= -22.9266 ZZ= -26.9974 XY= 0.0000 XZ= -0.7511 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2799 YY= 1.3955 ZZ= -2.6753 XY= 0.0000 XZ= -0.7511 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7334 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.6203 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.1549 YYZ= 0.0000 XYZ= -1.8623 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -260.9599 YYYY= -89.7296 ZZZZ= -34.5088 XXXY= 0.0000 XXXZ= -5.7505 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.5407 ZZZY= 0.0000 XXYY= -61.9554 XXZZ= -57.1603 YYZZ= -21.0510 XXYZ= 0.0000 YYXZ= -0.3252 ZZXY= 0.0000 N-N= 1.056340202616D+02 E-N=-5.719070039741D+02 KE= 1.546159540360D+02 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 -0.008932288 -0.009264964 -0.001455166 2 1 0.003442816 -0.008526093 -0.003927515 3 1 -0.009767914 0.000238892 0.002203555 4 6 0.019988983 0.008466903 -0.000574470 5 1 -0.004438530 0.009085632 0.003029045 6 6 -0.019989388 0.008465136 0.000574524 7 1 0.004438712 0.009086421 -0.003029075 8 6 0.008933007 -0.009263853 0.001454564 9 1 0.009767704 0.000238752 -0.002203458 10 1 -0.003443102 -0.008526827 0.003927996 ------------------------------------------------------------------- Cartesian Forces: Max 0.019989388 RMS 0.007962604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023432912 RMS 0.007240642 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 --- 0.01071 0.02150 0.02150 0.03155 0.03155 Eigenvalues --- 0.03156 0.03156 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34925 0.36494 0.36494 0.36795 0.36795 Eigenvalues --- 0.36857 0.36857 0.62090 0.62090 RFO step: Lambda=-3.54064215D-03 EMin= 1.07130520D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02783145 RMS(Int)= 0.00020174 Iteration 2 RMS(Cart)= 0.00030853 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02857 0.01000 0.00000 0.02692 0.02692 2.05549 R2 2.02762 0.01001 0.00000 0.02690 0.02690 2.05452 R3 2.49324 0.02343 0.00000 0.03753 0.03753 2.53076 R4 2.03317 0.01053 0.00000 0.02857 0.02857 2.06173 R5 2.79097 -0.00042 0.00000 -0.00118 -0.00118 2.78979 R6 2.03316 0.01053 0.00000 0.02857 0.02857 2.06173 R7 2.49324 0.02343 0.00000 0.03753 0.03753 2.53076 R8 2.02762 0.01001 0.00000 0.02690 0.02690 2.05452 R9 2.02857 0.01000 0.00000 0.02692 0.02692 2.05549 A1 2.03530 -0.00004 0.00000 -0.00024 -0.00025 2.03506 A2 2.12590 -0.00027 0.00000 -0.00161 -0.00162 2.12429 A3 2.12186 0.00031 0.00000 0.00193 0.00192 2.12379 A4 2.08543 -0.00118 0.00000 -0.00590 -0.00590 2.07953 A5 2.17807 0.00161 0.00000 0.00720 0.00720 2.18527 A6 2.01954 -0.00043 0.00000 -0.00134 -0.00134 2.01820 A7 2.01955 -0.00043 0.00000 -0.00135 -0.00135 2.01820 A8 2.17807 0.00161 0.00000 0.00720 0.00720 2.18527 A9 2.08543 -0.00118 0.00000 -0.00590 -0.00590 2.07953 A10 2.12186 0.00031 0.00000 0.00193 0.00192 2.12379 A11 2.12591 -0.00027 0.00000 -0.00161 -0.00162 2.12429 A12 2.03531 -0.00004 0.00000 -0.00024 -0.00025 2.03506 D1 3.08931 -0.00005 0.00000 -0.00200 -0.00200 3.08731 D2 -0.03370 0.00001 0.00000 0.00084 0.00084 -0.03287 D3 -0.03570 -0.00024 0.00000 -0.00727 -0.00727 -0.04297 D4 3.12447 -0.00017 0.00000 -0.00444 -0.00444 3.12003 D5 2.49352 0.00045 0.00000 0.03165 0.03165 2.52516 D6 -0.66602 0.00038 0.00000 0.02885 0.02885 -0.63717 D7 -0.63012 0.00052 0.00000 0.03443 0.03444 -0.59569 D8 2.49352 0.00045 0.00000 0.03164 0.03164 2.52516 D9 3.12447 -0.00017 0.00000 -0.00443 -0.00443 3.12003 D10 -0.03370 0.00001 0.00000 0.00084 0.00084 -0.03287 D11 -0.03570 -0.00024 0.00000 -0.00728 -0.00727 -0.04297 D12 3.08932 -0.00005 0.00000 -0.00201 -0.00200 3.08731 Item Value Threshold Converged? Maximum Force 0.023433 0.000015 NO RMS Force 0.007241 0.000010 NO Maximum Displacement 0.057435 0.000060 NO RMS Displacement 0.027925 0.000040 NO Predicted change in Energy=-1.791052D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546056 -0.488288 -0.089683 2 1 0 -1.182144 -1.428790 -0.497303 3 1 0 -2.609704 -0.431207 0.128055 4 6 0 -0.728094 0.550892 0.121404 5 1 0 -1.146193 1.491220 0.483763 6 6 0 0.728094 0.550892 -0.121406 7 1 0 1.146194 1.491220 -0.483765 8 6 0 1.546055 -0.488290 0.089681 9 1 0 2.609703 -0.431209 -0.128054 10 1 0 1.182142 -1.428791 0.497302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087717 0.000000 3 H 1.087205 1.850451 0.000000 4 C 1.339222 2.123229 2.122503 0.000000 5 H 2.099330 3.080624 2.442155 1.091022 0.000000 6 C 2.500532 2.776589 3.488215 1.476293 2.182521 7 H 3.364812 3.734675 4.263428 2.182522 2.488202 8 C 3.097309 2.944853 4.156328 2.500532 3.364812 9 H 4.156328 3.938225 5.225687 3.488215 4.263427 10 H 2.944853 2.564973 3.938224 2.776589 3.734674 6 7 8 9 10 6 C 0.000000 7 H 1.091022 0.000000 8 C 1.339222 2.099330 0.000000 9 H 2.122503 2.442155 1.087205 0.000000 10 H 2.123229 3.080624 1.087717 1.850452 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 1.546056 -0.488745 0.089682 2 1 0 1.182143 -1.429246 0.497302 3 1 0 2.609704 -0.431664 -0.128055 4 6 0 0.728094 0.550436 -0.121405 5 1 0 1.146193 1.490764 -0.483764 6 6 0 -0.728094 0.550436 0.121405 7 1 0 -1.146194 1.490764 0.483764 8 6 0 -1.546055 -0.488745 -0.089682 9 1 0 -2.609704 -0.431664 0.128054 10 1 0 -1.182143 -1.429246 -0.497303 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4936379 5.5638631 4.5425898 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.5062738908 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 3.66D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\CISBUTADIENE_6-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000168 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4383602. 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) = -155.986364881 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0104 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 -0.000379677 0.000323029 0.000618774 2 1 0.000152649 0.000474586 0.000056348 3 1 0.000574187 0.000274130 0.000030157 4 6 0.003143072 -0.000820851 -0.000769803 5 1 -0.000534092 -0.000250858 -0.000583485 6 6 -0.003143106 -0.000821135 0.000769901 7 1 0.000534132 -0.000250806 0.000583433 8 6 0.000379710 0.000323279 -0.000618765 9 1 -0.000574218 0.000274077 -0.000030188 10 1 -0.000152658 0.000474548 -0.000056372 ------------------------------------------------------------------- Cartesian Forces: Max 0.003143106 RMS 0.000935352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003024680 RMS 0.000703345 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.70D-03 DEPred=-1.79D-03 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 5.0454D-01 3.2465D-01 Trust test= 9.51D-01 RLast= 1.08D-01 DXMaxT set to 3.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01048 0.02147 0.02147 0.03154 0.03155 Eigenvalues --- 0.03156 0.03157 0.15917 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.21847 0.22001 Eigenvalues --- 0.33819 0.36494 0.36574 0.36795 0.36820 Eigenvalues --- 0.36857 0.38756 0.62090 0.64972 RFO step: Lambda=-1.04836321D-04 EMin= 1.04832049D-02 Quartic linear search produced a step of -0.02163. Iteration 1 RMS(Cart)= 0.01927405 RMS(Int)= 0.00016405 Iteration 2 RMS(Cart)= 0.00022882 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05549 -0.00038 -0.00058 0.00024 -0.00034 2.05514 R2 2.05452 -0.00054 -0.00058 -0.00019 -0.00077 2.05375 R3 2.53076 -0.00115 -0.00081 -0.00007 -0.00088 2.52988 R4 2.06173 -0.00021 -0.00062 0.00077 0.00015 2.06189 R5 2.78979 -0.00302 0.00003 -0.00852 -0.00850 2.78129 R6 2.06173 -0.00021 -0.00062 0.00077 0.00015 2.06189 R7 2.53076 -0.00115 -0.00081 -0.00007 -0.00088 2.52988 R8 2.05452 -0.00054 -0.00058 -0.00019 -0.00077 2.05375 R9 2.05549 -0.00038 -0.00058 0.00024 -0.00034 2.05514 A1 2.03506 0.00045 0.00001 0.00271 0.00271 2.03777 A2 2.12429 -0.00021 0.00003 -0.00136 -0.00133 2.12296 A3 2.12379 -0.00024 -0.00004 -0.00136 -0.00140 2.12239 A4 2.07953 -0.00086 0.00013 -0.00509 -0.00497 2.07456 A5 2.18527 0.00052 -0.00016 0.00264 0.00249 2.18776 A6 2.01820 0.00034 0.00003 0.00241 0.00244 2.02064 A7 2.01820 0.00034 0.00003 0.00241 0.00244 2.02064 A8 2.18527 0.00052 -0.00016 0.00264 0.00249 2.18776 A9 2.07953 -0.00086 0.00013 -0.00509 -0.00497 2.07456 A10 2.12379 -0.00024 -0.00004 -0.00136 -0.00140 2.12239 A11 2.12429 -0.00021 0.00003 -0.00136 -0.00133 2.12296 A12 2.03506 0.00045 0.00001 0.00271 0.00271 2.03777 D1 3.08731 -0.00009 0.00004 -0.00348 -0.00343 3.08388 D2 -0.03287 -0.00005 -0.00002 -0.00098 -0.00100 -0.03387 D3 -0.04297 -0.00005 0.00016 -0.00231 -0.00215 -0.04512 D4 3.12003 0.00000 0.00010 0.00019 0.00029 3.12032 D5 2.52516 0.00041 -0.00068 0.03806 0.03737 2.56253 D6 -0.63717 0.00035 -0.00062 0.03555 0.03492 -0.60225 D7 -0.59569 0.00047 -0.00074 0.04056 0.03982 -0.55587 D8 2.52516 0.00041 -0.00068 0.03806 0.03737 2.56253 D9 3.12003 0.00000 0.00010 0.00019 0.00028 3.12032 D10 -0.03287 -0.00005 -0.00002 -0.00098 -0.00100 -0.03387 D11 -0.04297 -0.00005 0.00016 -0.00231 -0.00215 -0.04512 D12 3.08731 -0.00009 0.00004 -0.00348 -0.00343 3.08388 Item Value Threshold Converged? Maximum Force 0.003025 0.000015 NO RMS Force 0.000703 0.000010 NO Maximum Displacement 0.051080 0.000060 NO RMS Displacement 0.019269 0.000040 NO Predicted change in Energy=-5.508337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542598 -0.490428 -0.082077 2 1 0 -1.174581 -1.436775 -0.471594 3 1 0 -2.607115 -0.428581 0.127929 4 6 0 -0.726724 0.552380 0.115833 5 1 0 -1.152812 1.497230 0.456733 6 6 0 0.726724 0.552380 -0.115834 7 1 0 1.152813 1.497229 -0.456735 8 6 0 1.542598 -0.490429 0.082076 9 1 0 2.607114 -0.428583 -0.127930 10 1 0 1.174579 -1.436775 0.471593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087536 0.000000 3 H 1.086795 1.851496 0.000000 4 C 1.338756 2.121882 2.120920 0.000000 5 H 2.095956 3.077442 2.435540 1.091103 0.000000 6 C 2.497681 2.774574 3.483703 1.471796 2.180191 7 H 3.369924 3.745045 4.264696 2.180191 2.479986 8 C 3.089560 2.930047 4.150427 2.497681 3.369924 9 H 4.150427 3.928838 5.220503 3.483703 4.264696 10 H 2.930047 2.531433 3.928838 2.774574 3.745045 6 7 8 9 10 6 C 0.000000 7 H 1.091103 0.000000 8 C 1.338756 2.095956 0.000000 9 H 2.120920 2.435541 1.086795 0.000000 10 H 2.121882 3.077442 1.087536 1.851496 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 1.542435 -0.490667 0.085090 2 1 0 1.173656 -1.437014 0.473888 3 1 0 2.607360 -0.428821 -0.122836 4 6 0 0.726949 0.552141 -0.114413 5 1 0 1.153702 1.496991 -0.454481 6 6 0 -0.726949 0.552141 0.114413 7 1 0 -1.153703 1.496991 0.454481 8 6 0 -1.542435 -0.490667 -0.085090 9 1 0 -2.607360 -0.428821 0.122836 10 1 0 -1.173656 -1.437014 -0.473887 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4886205 5.5947335 4.5495847 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6220418885 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 3.55D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\CISBUTADIENE_6-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000292 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4383602. 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) = -155.986443941 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0103 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 -0.000499549 -0.000163828 0.000282725 2 1 -0.000122096 0.000221599 0.000046985 3 1 0.000358806 0.000051067 0.000004280 4 6 0.000901223 0.000120646 -0.000313099 5 1 -0.000132941 -0.000229467 -0.000375989 6 6 -0.000901229 0.000120581 0.000313099 7 1 0.000132943 -0.000229462 0.000375999 8 6 0.000499538 -0.000163804 -0.000282752 9 1 -0.000358804 0.000051061 -0.000004272 10 1 0.000122109 0.000221607 -0.000046976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901229 RMS 0.000335698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626359 RMS 0.000275062 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.91D-05 DEPred=-5.51D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 7.62D-02 DXNew= 5.4600D-01 2.2857D-01 Trust test= 1.44D+00 RLast= 7.62D-02 DXMaxT set to 3.25D-01 ITU= 1 1 0 Eigenvalues --- 0.00560 0.02143 0.02148 0.03135 0.03155 Eigenvalues --- 0.03156 0.03158 0.15153 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16337 0.20854 0.22001 Eigenvalues --- 0.36470 0.36494 0.36779 0.36795 0.36857 Eigenvalues --- 0.37114 0.37749 0.62090 0.66389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.15636204D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.87553 -0.87553 Iteration 1 RMS(Cart)= 0.02650209 RMS(Int)= 0.00032187 Iteration 2 RMS(Cart)= 0.00049562 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05514 -0.00025 -0.00030 -0.00040 -0.00070 2.05445 R2 2.05375 -0.00035 -0.00068 -0.00063 -0.00130 2.05244 R3 2.52988 0.00003 -0.00077 0.00159 0.00082 2.53070 R4 2.06189 -0.00026 0.00013 -0.00076 -0.00063 2.06126 R5 2.78129 -0.00056 -0.00744 0.00240 -0.00504 2.77625 R6 2.06189 -0.00026 0.00013 -0.00076 -0.00063 2.06126 R7 2.52988 0.00003 -0.00077 0.00159 0.00082 2.53070 R8 2.05375 -0.00035 -0.00068 -0.00063 -0.00130 2.05244 R9 2.05514 -0.00025 -0.00030 -0.00040 -0.00070 2.05445 A1 2.03777 0.00004 0.00238 -0.00128 0.00110 2.03887 A2 2.12296 0.00010 -0.00116 0.00202 0.00085 2.12382 A3 2.12239 -0.00014 -0.00123 -0.00073 -0.00196 2.12043 A4 2.07456 -0.00053 -0.00435 -0.00221 -0.00656 2.06800 A5 2.18776 0.00063 0.00218 0.00397 0.00615 2.19391 A6 2.02064 -0.00010 0.00213 -0.00174 0.00039 2.02103 A7 2.02064 -0.00010 0.00213 -0.00174 0.00039 2.02103 A8 2.18776 0.00063 0.00218 0.00397 0.00615 2.19391 A9 2.07456 -0.00053 -0.00435 -0.00221 -0.00656 2.06800 A10 2.12239 -0.00014 -0.00123 -0.00073 -0.00196 2.12043 A11 2.12296 0.00010 -0.00116 0.00202 0.00085 2.12382 A12 2.03777 0.00004 0.00238 -0.00128 0.00110 2.03887 D1 3.08388 -0.00004 -0.00301 -0.00068 -0.00368 3.08020 D2 -0.03387 -0.00004 -0.00087 -0.00175 -0.00263 -0.03650 D3 -0.04512 -0.00004 -0.00188 -0.00118 -0.00306 -0.04818 D4 3.12032 -0.00004 0.00025 -0.00225 -0.00201 3.11831 D5 2.56253 0.00024 0.03272 0.01861 0.05133 2.61387 D6 -0.60225 0.00024 0.03058 0.01965 0.05022 -0.55203 D7 -0.55587 0.00025 0.03487 0.01758 0.05245 -0.50342 D8 2.56253 0.00024 0.03272 0.01861 0.05133 2.61387 D9 3.12032 -0.00004 0.00025 -0.00225 -0.00201 3.11831 D10 -0.03387 -0.00004 -0.00087 -0.00175 -0.00263 -0.03650 D11 -0.04512 -0.00004 -0.00188 -0.00118 -0.00306 -0.04818 D12 3.08388 -0.00004 -0.00301 -0.00068 -0.00368 3.08020 Item Value Threshold Converged? Maximum Force 0.000626 0.000015 NO RMS Force 0.000275 0.000010 NO Maximum Displacement 0.073092 0.000060 NO RMS Displacement 0.026553 0.000040 NO Predicted change in Energy=-3.532261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543065 -0.492927 -0.072473 2 1 0 -1.174538 -1.448988 -0.435886 3 1 0 -2.608316 -0.422225 0.127192 4 6 0 -0.726737 0.553423 0.106953 5 1 0 -1.160742 1.504546 0.418055 6 6 0 0.726737 0.553422 -0.106954 7 1 0 1.160743 1.504545 -0.418056 8 6 0 1.543065 -0.492929 0.072472 9 1 0 2.608316 -0.422227 -0.127194 10 1 0 1.174536 -1.448989 0.435885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087167 0.000000 3 H 1.086105 1.851221 0.000000 4 C 1.339191 2.122463 2.119584 0.000000 5 H 2.092054 3.074535 2.427451 1.090771 0.000000 6 C 2.499608 2.780771 3.482714 1.469131 2.177809 7 H 3.379335 3.765264 4.267968 2.177809 2.467464 8 C 3.089532 2.925378 4.152344 2.499608 3.379335 9 H 4.152344 3.931858 5.222831 3.482714 4.267968 10 H 2.925379 2.505620 3.931858 2.780771 3.765264 6 7 8 9 10 6 C 0.000000 7 H 1.090771 0.000000 8 C 1.339191 2.092054 0.000000 9 H 2.119584 2.427451 1.086105 0.000000 10 H 2.122463 3.074535 1.087168 1.851221 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 1.542779 -0.492681 0.078319 2 1 0 1.172877 -1.448741 0.440333 3 1 0 2.608779 -0.421979 -0.117308 4 6 0 0.727137 0.553669 -0.104199 5 1 0 1.162319 1.504792 -0.413654 6 6 0 -0.727137 0.553669 0.104199 7 1 0 -1.162319 1.504792 0.413654 8 6 0 -1.542779 -0.492681 -0.078319 9 1 0 -2.608779 -0.421979 0.117308 10 1 0 -1.172877 -1.448741 -0.440333 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5102982 5.6029551 4.5383490 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6379846849 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 3.45D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\CISBUTADIENE_6-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000154 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4383602. 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) = -155.986483703 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0103 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 0.000243833 0.000032555 0.000035549 2 1 -0.000150745 -0.000109853 0.000061118 3 1 -0.000049494 -0.000034074 -0.000056514 4 6 -0.000790720 0.000105619 0.000049984 5 1 0.000194742 0.000005728 -0.000022480 6 6 0.000790737 0.000105744 -0.000049993 7 1 -0.000194751 0.000005698 0.000022476 8 6 -0.000243857 0.000032481 -0.000035516 9 1 0.000049504 -0.000034060 0.000056509 10 1 0.000150751 -0.000109838 -0.000061134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790737 RMS 0.000228691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554365 RMS 0.000147719 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= -3.98D-05 DEPred=-3.53D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.4600D-01 3.1201D-01 Trust test= 1.13D+00 RLast= 1.04D-01 DXMaxT set to 3.25D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00433 0.02140 0.02147 0.03155 0.03156 Eigenvalues --- 0.03158 0.03221 0.15555 0.15998 0.16000 Eigenvalues --- 0.16000 0.16024 0.17191 0.20452 0.22001 Eigenvalues --- 0.36494 0.36525 0.36795 0.36816 0.36857 Eigenvalues --- 0.37785 0.40233 0.62090 0.66178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.61555105D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30044 -0.46803 0.16759 Iteration 1 RMS(Cart)= 0.00937309 RMS(Int)= 0.00004103 Iteration 2 RMS(Cart)= 0.00005680 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05445 0.00003 -0.00015 0.00022 0.00007 2.05452 R2 2.05244 0.00004 -0.00026 0.00026 0.00000 2.05244 R3 2.53070 0.00006 0.00040 -0.00023 0.00016 2.53087 R4 2.06126 -0.00008 -0.00021 -0.00002 -0.00023 2.06102 R5 2.77625 0.00055 -0.00009 0.00072 0.00063 2.77688 R6 2.06126 -0.00008 -0.00021 -0.00002 -0.00023 2.06102 R7 2.53070 0.00006 0.00040 -0.00023 0.00016 2.53087 R8 2.05244 0.00004 -0.00026 0.00026 0.00000 2.05244 R9 2.05445 0.00003 -0.00015 0.00022 0.00007 2.05452 A1 2.03887 -0.00016 -0.00012 -0.00077 -0.00089 2.03798 A2 2.12382 0.00021 0.00048 0.00112 0.00160 2.12542 A3 2.12043 -0.00005 -0.00035 -0.00035 -0.00071 2.11972 A4 2.06800 0.00011 -0.00114 0.00111 -0.00003 2.06797 A5 2.19391 0.00015 0.00143 0.00019 0.00162 2.19553 A6 2.02103 -0.00026 -0.00029 -0.00130 -0.00159 2.01944 A7 2.02103 -0.00026 -0.00029 -0.00130 -0.00159 2.01944 A8 2.19391 0.00015 0.00143 0.00019 0.00162 2.19553 A9 2.06800 0.00011 -0.00114 0.00111 -0.00003 2.06797 A10 2.12043 -0.00005 -0.00035 -0.00035 -0.00071 2.11972 A11 2.12382 0.00021 0.00048 0.00112 0.00160 2.12542 A12 2.03887 -0.00016 -0.00012 -0.00077 -0.00089 2.03798 D1 3.08020 0.00006 -0.00053 0.00246 0.00193 3.08213 D2 -0.03650 0.00005 -0.00062 0.00217 0.00155 -0.03495 D3 -0.04818 0.00005 -0.00056 0.00243 0.00187 -0.04631 D4 3.11831 0.00004 -0.00065 0.00214 0.00149 3.11980 D5 2.61387 0.00007 0.00916 0.00702 0.01618 2.63004 D6 -0.55203 0.00008 0.00924 0.00733 0.01657 -0.53546 D7 -0.50342 0.00005 0.00908 0.00670 0.01579 -0.48763 D8 2.61387 0.00007 0.00916 0.00702 0.01618 2.63005 D9 3.11831 0.00004 -0.00065 0.00214 0.00149 3.11980 D10 -0.03650 0.00005 -0.00062 0.00217 0.00155 -0.03495 D11 -0.04818 0.00005 -0.00056 0.00243 0.00187 -0.04631 D12 3.08020 0.00006 -0.00053 0.00246 0.00193 3.08213 Item Value Threshold Converged? Maximum Force 0.000554 0.000015 NO RMS Force 0.000148 0.000010 NO Maximum Displacement 0.026488 0.000060 NO RMS Displacement 0.009379 0.000040 NO Predicted change in Energy=-3.426118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543464 -0.493721 -0.069198 2 1 0 -1.175426 -1.454024 -0.421869 3 1 0 -2.609485 -0.419855 0.125141 4 6 0 -0.727307 0.553891 0.104192 5 1 0 -1.161948 1.507537 0.406115 6 6 0 0.727307 0.553890 -0.104193 7 1 0 1.161949 1.507536 -0.406116 8 6 0 1.543463 -0.493722 0.069197 9 1 0 2.609485 -0.419857 -0.125142 10 1 0 1.175425 -1.454024 0.421868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087203 0.000000 3 H 1.086106 1.850743 0.000000 4 C 1.339278 2.123505 2.119249 0.000000 5 H 2.092010 3.075155 2.426757 1.090647 0.000000 6 C 2.501022 2.784426 3.483526 1.469464 2.176957 7 H 3.381982 3.772851 4.268581 2.176957 2.461751 8 C 3.090027 2.925010 4.153982 2.501022 3.381982 9 H 4.153982 3.934857 5.224968 3.483526 4.268582 10 H 2.925010 2.497678 3.934857 2.784426 3.772851 6 7 8 9 10 6 C 0.000000 7 H 1.090647 0.000000 8 C 1.339278 2.092010 0.000000 9 H 2.119249 2.426757 1.086106 0.000000 10 H 2.123505 3.075155 1.087203 1.850743 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 1.543145 -0.493366 0.075963 2 1 0 1.173565 -1.453669 0.427018 3 1 0 2.610008 -0.419501 -0.113700 4 6 0 0.727756 0.554246 -0.101003 5 1 0 1.163718 1.507891 -0.401018 6 6 0 -0.727756 0.554246 0.101003 7 1 0 -1.163718 1.507891 0.401018 8 6 0 -1.543145 -0.493366 -0.075963 9 1 0 -2.610008 -0.419501 0.113700 10 1 0 -1.173565 -1.453669 -0.427018 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5056792 5.6028758 4.5323956 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6195685787 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 3.42D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\CISBUTADIENE_6-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4383602. 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) = -155.986488734 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0103 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 0.000161080 0.000108520 0.000027173 2 1 -0.000078057 -0.000033195 0.000017340 3 1 -0.000044567 -0.000046908 -0.000012890 4 6 -0.000521482 -0.000035966 0.000008635 5 1 0.000102765 0.000007543 -0.000010219 6 6 0.000521488 -0.000035924 -0.000008655 7 1 -0.000102772 0.000007534 0.000010232 8 6 -0.000161085 0.000108480 -0.000027180 9 1 0.000044572 -0.000046899 0.000012897 10 1 0.000078058 -0.000033185 -0.000017333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521488 RMS 0.000149297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378845 RMS 0.000087222 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= -5.03D-06 DEPred=-3.43D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 5.4600D-01 9.9011D-02 Trust test= 1.47D+00 RLast= 3.30D-02 DXMaxT set to 3.25D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00373 0.02140 0.02144 0.03130 0.03155 Eigenvalues --- 0.03156 0.03158 0.15000 0.15764 0.15998 Eigenvalues --- 0.16000 0.16000 0.16084 0.20017 0.22001 Eigenvalues --- 0.36193 0.36494 0.36555 0.36795 0.36849 Eigenvalues --- 0.36857 0.37843 0.62090 0.66272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.41366648D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52649 -0.49269 -0.13599 0.10219 Iteration 1 RMS(Cart)= 0.00408323 RMS(Int)= 0.00000771 Iteration 2 RMS(Cart)= 0.00001104 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05452 0.00000 0.00005 -0.00005 0.00000 2.05451 R2 2.05244 0.00004 0.00004 0.00009 0.00013 2.05257 R3 2.53087 -0.00005 0.00020 -0.00036 -0.00015 2.53072 R4 2.06102 -0.00004 -0.00016 -0.00001 -0.00017 2.06085 R5 2.77688 0.00038 0.00103 0.00024 0.00127 2.77815 R6 2.06102 -0.00004 -0.00016 -0.00001 -0.00017 2.06085 R7 2.53087 -0.00005 0.00020 -0.00036 -0.00015 2.53072 R8 2.05244 0.00004 0.00004 0.00009 0.00013 2.05257 R9 2.05452 0.00000 0.00005 -0.00005 0.00000 2.05451 A1 2.03798 -0.00010 -0.00071 -0.00019 -0.00090 2.03708 A2 2.12542 0.00008 0.00101 -0.00009 0.00092 2.12634 A3 2.11972 0.00002 -0.00030 0.00027 -0.00002 2.11969 A4 2.06797 0.00005 0.00027 0.00011 0.00038 2.06836 A5 2.19553 0.00009 0.00081 0.00018 0.00099 2.19652 A6 2.01944 -0.00014 -0.00107 -0.00030 -0.00137 2.01807 A7 2.01944 -0.00014 -0.00107 -0.00030 -0.00137 2.01807 A8 2.19553 0.00009 0.00081 0.00018 0.00099 2.19652 A9 2.06797 0.00005 0.00027 0.00011 0.00038 2.06836 A10 2.11972 0.00002 -0.00030 0.00027 -0.00002 2.11969 A11 2.12542 0.00008 0.00101 -0.00009 0.00092 2.12634 A12 2.03798 -0.00010 -0.00071 -0.00019 -0.00090 2.03708 D1 3.08213 0.00001 0.00124 -0.00044 0.00080 3.08293 D2 -0.03495 0.00001 0.00083 -0.00028 0.00055 -0.03440 D3 -0.04631 0.00001 0.00110 -0.00027 0.00083 -0.04548 D4 3.11980 0.00001 0.00069 -0.00010 0.00058 3.12038 D5 2.63004 0.00002 0.00643 0.00033 0.00677 2.63681 D6 -0.53546 0.00002 0.00685 0.00018 0.00703 -0.52843 D7 -0.48763 0.00001 0.00601 0.00049 0.00650 -0.48113 D8 2.63005 0.00002 0.00643 0.00033 0.00676 2.63681 D9 3.11980 0.00001 0.00069 -0.00010 0.00058 3.12038 D10 -0.03495 0.00001 0.00083 -0.00028 0.00055 -0.03440 D11 -0.04631 0.00001 0.00110 -0.00027 0.00083 -0.04548 D12 3.08213 0.00001 0.00124 -0.00044 0.00080 3.08293 Item Value Threshold Converged? Maximum Force 0.000379 0.000015 NO RMS Force 0.000087 0.000010 NO Maximum Displacement 0.011158 0.000060 NO RMS Displacement 0.004085 0.000040 NO Predicted change in Energy=-8.761103D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544146 -0.493942 -0.067846 2 1 0 -1.176868 -1.456193 -0.415965 3 1 0 -2.610567 -0.418716 0.124139 4 6 0 -0.727820 0.553859 0.102965 5 1 0 -1.162031 1.508820 0.400993 6 6 0 0.727820 0.553858 -0.102966 7 1 0 1.162032 1.508819 -0.400995 8 6 0 1.544145 -0.493943 0.067845 9 1 0 2.610567 -0.418718 -0.124140 10 1 0 1.176866 -1.456194 0.415964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087201 0.000000 3 H 1.086173 1.850287 0.000000 4 C 1.339198 2.123968 2.119219 0.000000 5 H 2.092099 3.075539 2.426994 1.090556 0.000000 6 C 2.502189 2.786774 3.484581 1.470134 2.176572 7 H 3.383111 3.776503 4.268919 2.176572 2.458548 8 C 3.091271 2.926415 4.155775 2.502189 3.383111 9 H 4.155775 3.937788 5.227034 3.484581 4.268918 10 H 2.926415 2.496431 3.937788 2.786774 3.776503 6 7 8 9 10 6 C 0.000000 7 H 1.090556 0.000000 8 C 1.339198 2.092099 0.000000 9 H 2.119219 2.426994 1.086173 0.000000 10 H 2.123968 3.075539 1.087201 1.850287 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 1.543819 -0.493503 0.074903 2 1 0 1.174953 -1.455753 0.421340 3 1 0 2.611107 -0.418278 -0.112205 4 6 0 0.728283 0.554298 -0.099637 5 1 0 1.163853 1.509259 -0.395678 6 6 0 -0.728283 0.554298 0.099637 7 1 0 -1.163853 1.509259 0.395678 8 6 0 -1.543819 -0.493503 -0.074903 9 1 0 -2.611107 -0.418278 0.112205 10 1 0 -1.174953 -1.455753 -0.421340 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5113094 5.5992908 4.5279217 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6008042730 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 3.42D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\CISBUTADIENE_6-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4383602. 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) = -155.986489691 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0103 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 0.000017427 0.000039960 0.000009850 2 1 -0.000001227 -0.000006765 0.000000862 3 1 -0.000000725 -0.000012889 0.000003547 4 6 -0.000023088 -0.000030925 -0.000008962 5 1 0.000011627 0.000010617 0.000004762 6 6 0.000023089 -0.000030924 0.000008969 7 1 -0.000011627 0.000010617 -0.000004767 8 6 -0.000017424 0.000039964 -0.000009845 9 1 0.000000722 -0.000012890 -0.000003550 10 1 0.000001224 -0.000006766 -0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039964 RMS 0.000016463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026208 RMS 0.000009930 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.57D-07 DEPred=-8.76D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.41D-02 DXMaxT set to 3.25D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00354 0.02140 0.02141 0.03110 0.03155 Eigenvalues --- 0.03156 0.03159 0.12878 0.15897 0.15998 Eigenvalues --- 0.16000 0.16000 0.16079 0.20228 0.22001 Eigenvalues --- 0.33636 0.36494 0.36559 0.36795 0.36852 Eigenvalues --- 0.36857 0.38187 0.62090 0.66283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.12801 -0.17884 0.03009 0.04121 -0.02048 Iteration 1 RMS(Cart)= 0.00014995 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05451 0.00001 0.00000 0.00002 0.00002 2.05453 R2 2.05257 0.00000 0.00003 -0.00003 0.00000 2.05257 R3 2.53072 -0.00003 -0.00006 0.00001 -0.00005 2.53066 R4 2.06085 0.00001 0.00001 0.00001 0.00002 2.06087 R5 2.77815 0.00000 0.00006 -0.00004 0.00002 2.77817 R6 2.06085 0.00001 0.00001 0.00001 0.00002 2.06087 R7 2.53072 -0.00003 -0.00006 0.00001 -0.00005 2.53066 R8 2.05257 0.00000 0.00003 -0.00003 0.00000 2.05257 R9 2.05451 0.00001 0.00000 0.00002 0.00002 2.05453 A1 2.03708 -0.00001 -0.00004 -0.00005 -0.00009 2.03700 A2 2.12634 -0.00001 -0.00001 -0.00003 -0.00003 2.12631 A3 2.11969 0.00002 0.00004 0.00008 0.00012 2.11981 A4 2.06836 0.00002 0.00009 0.00005 0.00014 2.06850 A5 2.19652 0.00000 -0.00003 -0.00001 -0.00004 2.19649 A6 2.01807 -0.00001 -0.00005 -0.00005 -0.00010 2.01797 A7 2.01807 -0.00001 -0.00005 -0.00005 -0.00010 2.01797 A8 2.19652 0.00000 -0.00003 -0.00001 -0.00004 2.19649 A9 2.06836 0.00002 0.00009 0.00005 0.00014 2.06850 A10 2.11969 0.00002 0.00004 0.00008 0.00012 2.11981 A11 2.12634 -0.00001 -0.00001 -0.00003 -0.00003 2.12631 A12 2.03708 -0.00001 -0.00004 -0.00005 -0.00009 2.03700 D1 3.08293 0.00000 0.00001 0.00004 0.00005 3.08298 D2 -0.03440 0.00000 0.00003 -0.00004 -0.00001 -0.03441 D3 -0.04548 0.00000 0.00003 -0.00005 -0.00002 -0.04550 D4 3.12038 0.00000 0.00005 -0.00013 -0.00008 3.12030 D5 2.63681 0.00000 -0.00026 0.00005 -0.00020 2.63661 D6 -0.52843 0.00000 -0.00027 0.00013 -0.00014 -0.52857 D7 -0.48113 0.00000 -0.00024 -0.00003 -0.00027 -0.48140 D8 2.63681 0.00000 -0.00026 0.00005 -0.00020 2.63661 D9 3.12038 0.00000 0.00005 -0.00013 -0.00008 3.12030 D10 -0.03440 0.00000 0.00003 -0.00004 -0.00001 -0.03441 D11 -0.04548 0.00000 0.00003 -0.00005 -0.00002 -0.04550 D12 3.08293 0.00000 0.00001 0.00004 0.00005 3.08298 Item Value Threshold Converged? Maximum Force 0.000026 0.000015 NO RMS Force 0.000010 0.000010 YES Maximum Displacement 0.000299 0.000060 NO RMS Displacement 0.000150 0.000040 NO Predicted change in Energy=-8.013290D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544105 -0.493912 -0.067892 2 1 0 -1.176770 -1.456120 -0.416100 3 1 0 -2.610530 -0.418875 0.124151 4 6 0 -0.727822 0.553875 0.102981 5 1 0 -1.161913 1.508859 0.401146 6 6 0 0.727822 0.553875 -0.102982 7 1 0 1.161913 1.508858 -0.401147 8 6 0 1.544104 -0.493913 0.067891 9 1 0 2.610530 -0.418877 -0.124152 10 1 0 1.176768 -1.456121 0.416099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087211 0.000000 3 H 1.086174 1.850248 0.000000 4 C 1.339169 2.123930 2.119265 0.000000 5 H 2.092166 3.075583 2.427216 1.090564 0.000000 6 C 2.502147 2.786681 3.484598 1.470143 2.176519 7 H 3.382999 3.776341 4.268890 2.176519 2.458423 8 C 3.091193 2.926302 4.155693 2.502147 3.382999 9 H 4.155693 3.937606 5.226961 3.484598 4.268890 10 H 2.926302 2.496336 3.937606 2.786681 3.776341 6 7 8 9 10 6 C 0.000000 7 H 1.090564 0.000000 8 C 1.339169 2.092166 0.000000 9 H 2.119265 2.427216 1.086174 0.000000 10 H 2.123930 3.075583 1.087211 1.850248 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 1.543779 -0.493488 0.074932 2 1 0 1.174859 -1.455696 0.421461 3 1 0 2.611069 -0.418452 -0.112245 4 6 0 0.728284 0.554299 -0.099662 5 1 0 1.163730 1.509282 -0.395844 6 6 0 -0.728284 0.554299 0.099662 7 1 0 -1.163730 1.509282 0.395844 8 6 0 -1.543779 -0.493488 -0.074932 9 1 0 -2.611069 -0.418452 0.112245 10 1 0 -1.174859 -1.455696 -0.421461 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5108672 5.5995187 4.5281084 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6018641695 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 3.42D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\CISBUTADIENE_6-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4383602. 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) = -155.986489702 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0103 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 -0.000001704 0.000005648 0.000006375 2 1 -0.000000446 -0.000000649 0.000001126 3 1 0.000000101 -0.000002350 0.000003880 4 6 -0.000000432 -0.000003865 0.000003060 5 1 0.000000735 0.000001217 0.000001676 6 6 0.000000432 -0.000003867 -0.000003062 7 1 -0.000000735 0.000001218 -0.000001673 8 6 0.000001704 0.000005648 -0.000006379 9 1 -0.000000100 -0.000002350 -0.000003878 10 1 0.000000446 -0.000000649 -0.000001124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006379 RMS 0.000002913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003734 RMS 0.000001422 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.06D-08 DEPred=-8.01D-09 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.55D-04 DXMaxT set to 3.25D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00348 0.02141 0.02206 0.03124 0.03155 Eigenvalues --- 0.03156 0.03240 0.11264 0.15018 0.15998 Eigenvalues --- 0.16000 0.16000 0.16081 0.20478 0.22001 Eigenvalues --- 0.33958 0.36468 0.36494 0.36762 0.36795 Eigenvalues --- 0.36857 0.37907 0.62090 0.65020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.04713 -0.03089 -0.02824 0.01262 -0.00061 Iteration 1 RMS(Cart)= 0.00004033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05453 0.00000 0.00000 0.00000 0.00000 2.05454 R2 2.05257 0.00000 0.00000 0.00000 0.00000 2.05257 R3 2.53066 0.00000 -0.00001 0.00000 -0.00001 2.53066 R4 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R5 2.77817 0.00000 0.00001 0.00000 0.00001 2.77818 R6 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R7 2.53066 0.00000 -0.00001 0.00000 -0.00001 2.53066 R8 2.05257 0.00000 0.00000 0.00000 0.00000 2.05257 R9 2.05453 0.00000 0.00000 0.00000 0.00000 2.05454 A1 2.03700 0.00000 -0.00001 -0.00001 -0.00002 2.03698 A2 2.12631 0.00000 -0.00001 -0.00001 -0.00002 2.12629 A3 2.11981 0.00000 0.00001 0.00002 0.00003 2.11984 A4 2.06850 0.00000 0.00001 0.00000 0.00001 2.06851 A5 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 A6 2.01797 0.00000 -0.00001 0.00000 -0.00001 2.01796 A7 2.01797 0.00000 -0.00001 0.00000 -0.00001 2.01796 A8 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 A9 2.06850 0.00000 0.00001 0.00000 0.00001 2.06851 A10 2.11981 0.00000 0.00001 0.00002 0.00003 2.11984 A11 2.12631 0.00000 -0.00001 -0.00001 -0.00002 2.12629 A12 2.03700 0.00000 -0.00001 -0.00001 -0.00002 2.03698 D1 3.08298 0.00000 -0.00001 -0.00004 -0.00005 3.08293 D2 -0.03441 0.00000 -0.00001 0.00001 0.00000 -0.03441 D3 -0.04550 0.00000 -0.00001 0.00001 0.00000 -0.04550 D4 3.12030 0.00000 -0.00001 0.00006 0.00004 3.12034 D5 2.63661 0.00000 -0.00006 0.00001 -0.00005 2.63656 D6 -0.52857 0.00000 -0.00006 -0.00003 -0.00009 -0.52866 D7 -0.48140 0.00000 -0.00006 0.00006 -0.00001 -0.48141 D8 2.63661 0.00000 -0.00006 0.00001 -0.00005 2.63656 D9 3.12030 0.00000 -0.00001 0.00006 0.00004 3.12034 D10 -0.03441 0.00000 -0.00001 0.00001 0.00000 -0.03441 D11 -0.04550 0.00000 -0.00001 0.00001 0.00000 -0.04550 D12 3.08298 0.00000 -0.00001 -0.00004 -0.00005 3.08293 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000109 0.000060 NO RMS Displacement 0.000040 0.000040 NO Predicted change in Energy=-3.844743D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544114 -0.493906 -0.067890 2 1 0 -1.176779 -1.456095 -0.416157 3 1 0 -2.610542 -0.418893 0.124145 4 6 0 -0.727821 0.553867 0.103005 5 1 0 -1.161892 1.508855 0.401188 6 6 0 0.727821 0.553866 -0.103006 7 1 0 1.161893 1.508854 -0.401190 8 6 0 1.544113 -0.493907 0.067888 9 1 0 2.610541 -0.418895 -0.124147 10 1 0 1.176777 -1.456096 0.416157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087213 0.000000 3 H 1.086174 1.850241 0.000000 4 C 1.339166 2.123920 2.119280 0.000000 5 H 2.092171 3.075582 2.427251 1.090566 0.000000 6 C 2.502148 2.786665 3.484612 1.470147 2.176518 7 H 3.382988 3.776312 4.268893 2.176518 2.458412 8 C 3.091210 2.926321 4.155713 2.502148 3.382988 9 H 4.155713 3.937619 5.226983 3.484612 4.268893 10 H 2.926321 2.496392 3.937619 2.786665 3.776312 6 7 8 9 10 6 C 0.000000 7 H 1.090566 0.000000 8 C 1.339166 2.092171 0.000000 9 H 2.119280 2.427251 1.086174 0.000000 10 H 2.123920 3.075582 1.087213 1.850241 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 1.543787 -0.493481 0.074934 2 1 0 1.174867 -1.455670 0.421522 3 1 0 2.611081 -0.418469 -0.112232 4 6 0 0.728283 0.554291 -0.099684 5 1 0 1.163711 1.509280 -0.395883 6 6 0 -0.728283 0.554291 0.099684 7 1 0 -1.163711 1.509280 0.395883 8 6 0 -1.543787 -0.493481 -0.074934 9 1 0 -2.611081 -0.418469 0.112232 10 1 0 -1.174867 -1.455670 -0.421522 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5110848 5.5994599 4.5281020 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6017927420 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 3.42D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\CISBUTADIENE_6-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4383602. 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) = -155.986489702 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0103 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 -0.000001166 0.000000082 0.000002740 2 1 -0.000000599 -0.000000138 0.000002588 3 1 0.000000413 -0.000000196 0.000005579 4 6 0.000001479 0.000000500 0.000000485 5 1 0.000000622 -0.000000249 0.000002638 6 6 -0.000001479 0.000000501 -0.000000484 7 1 -0.000000622 -0.000000249 -0.000002639 8 6 0.000001166 0.000000082 -0.000002740 9 1 -0.000000413 -0.000000196 -0.000005579 10 1 0.000000599 -0.000000138 -0.000002588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005579 RMS 0.000001956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000282 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.88D-11 DEPred=-3.84D-10 R= 7.50D-02 Trust test= 7.50D-02 RLast= 1.58D-04 DXMaxT set to 1.62D-01 ITU= -1 0 0 1 1 1 1 0 Eigenvalues --- 0.00348 0.02141 0.02357 0.03100 0.03155 Eigenvalues --- 0.03156 0.03715 0.10842 0.14156 0.15998 Eigenvalues --- 0.16000 0.16000 0.16037 0.20419 0.22001 Eigenvalues --- 0.34178 0.36443 0.36494 0.36695 0.36795 Eigenvalues --- 0.36857 0.37806 0.62090 0.65321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.84651 0.16962 -0.01658 -0.00009 0.00054 Iteration 1 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R2 2.05257 0.00000 0.00000 0.00000 0.00000 2.05257 R3 2.53066 0.00000 0.00000 0.00000 0.00000 2.53066 R4 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R5 2.77818 0.00000 0.00000 0.00000 0.00000 2.77817 R6 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R7 2.53066 0.00000 0.00000 0.00000 0.00000 2.53066 R8 2.05257 0.00000 0.00000 0.00000 0.00000 2.05257 R9 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 A1 2.03698 0.00000 0.00000 0.00000 0.00000 2.03698 A2 2.12629 0.00000 0.00000 0.00000 0.00000 2.12629 A3 2.11984 0.00000 0.00000 0.00000 0.00000 2.11985 A4 2.06851 0.00000 0.00000 0.00000 0.00000 2.06850 A5 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 A6 2.01796 0.00000 0.00000 0.00000 0.00000 2.01796 A7 2.01796 0.00000 0.00000 0.00000 0.00000 2.01796 A8 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 A9 2.06851 0.00000 0.00000 0.00000 0.00000 2.06850 A10 2.11984 0.00000 0.00000 0.00000 0.00000 2.11985 A11 2.12629 0.00000 0.00000 0.00000 0.00000 2.12629 A12 2.03698 0.00000 0.00000 0.00000 0.00000 2.03698 D1 3.08293 0.00000 0.00001 0.00000 0.00001 3.08294 D2 -0.03441 0.00000 0.00000 0.00000 0.00000 -0.03441 D3 -0.04550 0.00000 0.00000 0.00000 0.00000 -0.04550 D4 3.12034 0.00000 -0.00001 0.00000 -0.00001 3.12033 D5 2.63656 0.00000 -0.00001 0.00001 0.00000 2.63655 D6 -0.52866 0.00000 0.00000 0.00001 0.00001 -0.52865 D7 -0.48141 0.00000 -0.00001 0.00000 -0.00001 -0.48142 D8 2.63656 0.00000 -0.00001 0.00001 0.00000 2.63655 D9 3.12034 0.00000 -0.00001 0.00000 -0.00001 3.12033 D10 -0.03441 0.00000 0.00000 0.00000 0.00000 -0.03441 D11 -0.04550 0.00000 0.00000 0.00000 0.00000 -0.04550 D12 3.08293 0.00000 0.00001 0.00000 0.00001 3.08294 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000010 0.000060 YES RMS Displacement 0.000005 0.000040 YES Predicted change in Energy=-1.782138D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0862 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3392 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0906 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4701 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0906 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3392 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0862 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.7104 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8274 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.4582 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.5166 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.8494 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.6207 -DE/DX = 0.0 ! ! A7 A(4,6,7) 115.6207 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.8494 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.5166 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.4582 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.8274 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.7104 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 176.6391 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.9717 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -2.6069 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.7823 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 151.0636 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -30.2902 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -27.5827 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 151.0636 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 178.7823 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -1.9717 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -2.6069 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 176.6391 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544114 -0.493906 -0.067890 2 1 0 -1.176779 -1.456095 -0.416157 3 1 0 -2.610542 -0.418893 0.124145 4 6 0 -0.727821 0.553867 0.103005 5 1 0 -1.161892 1.508855 0.401188 6 6 0 0.727821 0.553866 -0.103006 7 1 0 1.161893 1.508854 -0.401190 8 6 0 1.544113 -0.493907 0.067888 9 1 0 2.610541 -0.418895 -0.124147 10 1 0 1.176777 -1.456096 0.416157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087213 0.000000 3 H 1.086174 1.850241 0.000000 4 C 1.339166 2.123920 2.119280 0.000000 5 H 2.092171 3.075582 2.427251 1.090566 0.000000 6 C 2.502148 2.786665 3.484612 1.470147 2.176518 7 H 3.382988 3.776312 4.268893 2.176518 2.458412 8 C 3.091210 2.926321 4.155713 2.502148 3.382988 9 H 4.155713 3.937619 5.226983 3.484612 4.268893 10 H 2.926321 2.496392 3.937619 2.786665 3.776312 6 7 8 9 10 6 C 0.000000 7 H 1.090566 0.000000 8 C 1.339166 2.092171 0.000000 9 H 2.119280 2.427251 1.086174 0.000000 10 H 2.123920 3.075582 1.087213 1.850241 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 1.543787 -0.493481 0.074934 2 1 0 1.174867 -1.455670 0.421522 3 1 0 2.611081 -0.418469 -0.112232 4 6 0 0.728283 0.554291 -0.099684 5 1 0 1.163711 1.509280 -0.395883 6 6 0 -0.728283 0.554291 0.099684 7 1 0 -1.163711 1.509280 0.395883 8 6 0 -1.543787 -0.493481 -0.074934 9 1 0 -2.611081 -0.418469 0.112232 10 1 0 -1.174867 -1.455670 -0.421522 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5110848 5.5994599 4.5281020 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19209 -10.19177 -10.18238 -10.18238 -0.79919 Alpha occ. eigenvalues -- -0.72407 -0.61593 -0.52767 -0.48630 -0.43323 Alpha occ. eigenvalues -- -0.42103 -0.36649 -0.34621 -0.30646 -0.23116 Alpha virt. eigenvalues -- -0.02279 0.07814 0.10961 0.12617 0.15052 Alpha virt. eigenvalues -- 0.17859 0.19164 0.21236 0.31485 0.33945 Alpha virt. eigenvalues -- 0.40629 0.47810 0.53655 0.53659 0.57676 Alpha virt. eigenvalues -- 0.58839 0.63466 0.65096 0.67631 0.68811 Alpha virt. eigenvalues -- 0.68898 0.83963 0.85451 0.87346 0.89351 Alpha virt. eigenvalues -- 0.93729 0.95489 0.96273 0.97011 1.08793 Alpha virt. eigenvalues -- 1.16188 1.23211 1.26392 1.50610 1.50678 Alpha virt. eigenvalues -- 1.51675 1.65530 1.75903 1.78408 1.90271 Alpha virt. eigenvalues -- 1.96174 2.00437 2.10564 2.12771 2.21909 Alpha virt. eigenvalues -- 2.25628 2.33141 2.48115 2.51909 2.58992 Alpha virt. eigenvalues -- 2.67207 2.84723 3.04568 4.08053 4.13621 Alpha virt. eigenvalues -- 4.21521 4.45700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035276 0.367144 0.363225 0.662825 -0.052223 -0.039510 2 H 0.367144 0.563145 -0.042044 -0.033872 0.006014 -0.011213 3 H 0.363225 -0.042044 0.562627 -0.023066 -0.007759 0.004694 4 C 0.662825 -0.033872 -0.023066 4.771755 0.362329 0.436612 5 H -0.052223 0.006014 -0.007759 0.362329 0.606082 -0.045744 6 C -0.039510 -0.011213 0.004694 0.436612 -0.045744 4.771755 7 H 0.005276 0.000079 -0.000172 -0.045744 -0.004011 0.362329 8 C -0.016959 0.005612 0.000121 -0.039510 0.005276 0.662825 9 H 0.000121 -0.000117 0.000002 0.004694 -0.000172 -0.023066 10 H 0.005612 0.002271 -0.000117 -0.011213 0.000079 -0.033872 7 8 9 10 1 C 0.005276 -0.016959 0.000121 0.005612 2 H 0.000079 0.005612 -0.000117 0.002271 3 H -0.000172 0.000121 0.000002 -0.000117 4 C -0.045744 -0.039510 0.004694 -0.011213 5 H -0.004011 0.005276 -0.000172 0.000079 6 C 0.362329 0.662825 -0.023066 -0.033872 7 H 0.606082 -0.052223 -0.007759 0.006014 8 C -0.052223 5.035276 0.363225 0.367144 9 H -0.007759 0.363225 0.562627 -0.042044 10 H 0.006014 0.367144 -0.042044 0.563145 Mulliken charges: 1 1 C -0.330787 2 H 0.142981 3 H 0.142489 4 C -0.084812 5 H 0.130128 6 C -0.084812 7 H 0.130128 8 C -0.330787 9 H 0.142489 10 H 0.142981 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045317 4 C 0.045317 6 C 0.045317 8 C -0.045317 Electronic spatial extent (au): = 306.8686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1206 Z= 0.0000 Tot= 0.1206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9280 YY= -22.7854 ZZ= -27.4368 XY= 0.0000 XZ= -0.6597 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4554 YY= 1.5980 ZZ= -3.0534 XY= 0.0000 XZ= -0.6597 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6240 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.3829 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.1371 YYZ= 0.0000 XYZ= -1.5584 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.1907 YYYY= -93.0233 ZZZZ= -32.8451 XXXY= 0.0000 XXXZ= -5.2719 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.4589 ZZZY= 0.0000 XXYY= -63.4246 XXZZ= -58.5258 YYZZ= -22.0071 XXYZ= 0.0000 YYXZ= -0.2272 ZZXY= 0.0000 N-N= 1.046017927420D+02 E-N=-5.696612426760D+02 KE= 1.543938243943D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP60|FOpt|RB3LYP|6-31G(d)|C4H6|KR411|26-Oc t-2013|0||# opt=tight b3lyp/6-31g(d) geom=connectivity||Title Card Req uired||0,1|C,-1.5441137286,-0.4939059842,-0.0678895915|H,-1.1767785824 ,-1.4560947091,-0.4161574042|H,-2.610541626,-0.4188928254,0.1241454667 |C,-0.7278206429,0.5538665432,0.1030050788|H,-1.1618922223,1.508854928 4,0.4011883124|C,0.7278207424,0.5538659239,-0.1030064455|H,1.161893100 3,1.5088538827,-0.4011899107|C,1.5441129757,-0.4939072234,0.067888497| H,2.6105409367,-0.4188949778,-0.1241465655|H,1.176777047,-1.4560955582 ,0.4161565624||Version=EM64W-G09RevD.01|State=1-A|HF=-155.9864897|RMSD =2.788e-009|RMSF=1.956e-006|Dipole=0.,0.0474608,0.|Quadrupole=1.077498 3,1.1880583,-2.2655566,0.,-0.5057226,-0.0000002|PG=C01 [X(C4H6)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 3 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 26 16:25:02 2013.