Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4284. 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-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbut_631gd. chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-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; 1/14=-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; 1/14=-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; ---------------------------------- CisButadiene 6-31G(d) Optimisation ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.50303 -0.50975 0.00002 C -0.72473 0.57489 0.00003 H -1.10644 -1.53328 0. H -2.59856 -0.43826 0.00005 H -1.18347 1.58072 0.00005 C 0.72473 0.57489 0. C 1.50303 -0.50975 -0.00004 H 1.18347 1.58072 0. H 2.59856 -0.43826 -0.00007 H 1.10644 -1.53328 -0.00005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.335 estimate D2E/DX2 ! ! R2 R(1,3) 1.0977 estimate D2E/DX2 ! ! R3 R(1,4) 1.0979 estimate D2E/DX2 ! ! R4 R(2,5) 1.1055 estimate D2E/DX2 ! ! R5 R(2,6) 1.4495 estimate D2E/DX2 ! ! R6 R(6,7) 1.335 estimate D2E/DX2 ! ! R7 R(6,8) 1.1055 estimate D2E/DX2 ! ! R8 R(7,9) 1.0979 estimate D2E/DX2 ! ! R9 R(7,10) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.1583 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.928 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.9137 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.8212 estimate D2E/DX2 ! ! A5 A(1,2,6) 125.6619 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5169 estimate D2E/DX2 ! ! A7 A(2,6,7) 125.6619 estimate D2E/DX2 ! ! A8 A(2,6,8) 114.5169 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8212 estimate D2E/DX2 ! ! A10 A(6,7,9) 121.928 estimate D2E/DX2 ! ! A11 A(6,7,10) 123.1583 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.9137 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -0.0001 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -180.0 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 0.0004 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 179.9998 estimate D2E/DX2 ! ! D7 D(5,2,6,7) -179.9996 estimate D2E/DX2 ! ! D8 D(5,2,6,8) -0.0003 estimate D2E/DX2 ! ! D9 D(2,6,7,9) 179.9994 estimate D2E/DX2 ! ! D10 D(2,6,7,10) -0.0001 estimate D2E/DX2 ! ! D11 D(8,6,7,9) 0.0001 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9994 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 -1.503029 -0.509754 0.000024 2 6 0 -0.724728 0.574890 0.000025 3 1 0 -1.106444 -1.533280 0.000001 4 1 0 -2.598563 -0.438259 0.000046 5 1 0 -1.183471 1.580724 0.000049 6 6 0 0.724728 0.574890 -0.000003 7 6 0 1.503029 -0.509754 -0.000042 8 1 0 1.183471 1.580724 -0.000001 9 1 0 2.598563 -0.438259 -0.000071 10 1 0 1.106443 -1.533280 -0.000055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334993 0.000000 3 H 1.097673 2.142449 0.000000 4 H 1.097865 2.130195 1.850809 0.000000 5 H 2.114762 1.105508 3.114957 2.465518 0.000000 6 C 2.477772 1.449455 2.792413 3.474296 2.157064 7 C 3.006059 2.477772 2.803026 4.102216 3.404025 8 H 3.404025 2.157064 3.865324 4.287200 2.366943 9 H 4.102216 3.474296 3.863437 5.197127 4.287200 10 H 2.803026 2.792413 2.212887 3.863437 3.865324 6 7 8 9 10 6 C 0.000000 7 C 1.334993 0.000000 8 H 1.105508 2.114762 0.000000 9 H 2.130195 1.097865 2.465518 0.000000 10 H 2.142449 1.097673 3.114957 1.850809 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503029 -0.509754 -0.000024 2 6 0 0.724728 0.574890 -0.000025 3 1 0 1.106444 -1.533280 -0.000001 4 1 0 2.598563 -0.438259 -0.000046 5 1 0 1.183471 1.580724 -0.000049 6 6 0 -0.724728 0.574890 0.000003 7 6 0 -1.503029 -0.509754 0.000042 8 1 0 -1.183471 1.580724 0.000001 9 1 0 -2.598563 -0.438259 0.000071 10 1 0 -1.106443 -1.533280 0.000055 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7807785 5.8953295 4.5924816 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 105.0830676646 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= 2.67D-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) = -155.984310954 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0104 ********************************************************************** 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 -- -10.19134 -10.19098 -10.18385 -10.18385 -0.80271 Alpha occ. eigenvalues -- -0.72149 -0.61904 -0.52267 -0.48704 -0.44007 Alpha occ. eigenvalues -- -0.41031 -0.35815 -0.34658 -0.32082 -0.22599 Alpha virt. eigenvalues -- -0.03052 0.09711 0.09966 0.10985 0.15213 Alpha virt. eigenvalues -- 0.18843 0.20644 0.20669 0.30703 0.34544 Alpha virt. eigenvalues -- 0.44461 0.46972 0.52602 0.53651 0.58974 Alpha virt. eigenvalues -- 0.59672 0.62561 0.63805 0.67785 0.69213 Alpha virt. eigenvalues -- 0.69247 0.82537 0.84933 0.87640 0.87781 Alpha virt. eigenvalues -- 0.93191 0.96502 0.98070 1.07343 1.07551 Alpha virt. eigenvalues -- 1.18841 1.22348 1.34124 1.45302 1.47664 Alpha virt. eigenvalues -- 1.52393 1.65885 1.75492 1.78627 1.87365 Alpha virt. eigenvalues -- 1.95418 2.00428 2.09858 2.19004 2.20810 Alpha virt. eigenvalues -- 2.25714 2.28212 2.54789 2.55780 2.56178 Alpha virt. eigenvalues -- 2.63064 2.88074 3.08660 4.07507 4.14473 Alpha virt. eigenvalues -- 4.19615 4.47681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067006 0.653744 0.362820 0.362502 -0.055228 -0.041133 2 C 0.653744 4.745839 -0.029573 -0.020343 0.362761 0.453598 3 H 0.362820 -0.029573 0.568270 -0.043270 0.005578 -0.013774 4 H 0.362502 -0.020343 -0.043270 0.562047 -0.007523 0.004566 5 H -0.055228 0.362761 0.005578 -0.007523 0.613145 -0.044407 6 C -0.041133 0.453598 -0.013774 0.004566 -0.044407 4.745838 7 C -0.025019 -0.041133 0.005687 0.000140 0.006855 0.653744 8 H 0.006855 -0.044407 0.000026 -0.000171 -0.007374 0.362761 9 H 0.000140 0.004566 -0.000111 0.000000 -0.000171 -0.020343 10 H 0.005687 -0.013774 0.004198 -0.000111 0.000026 -0.029573 7 8 9 10 1 C -0.025019 0.006855 0.000140 0.005687 2 C -0.041133 -0.044407 0.004566 -0.013774 3 H 0.005687 0.000026 -0.000111 0.004198 4 H 0.000140 -0.000171 0.000000 -0.000111 5 H 0.006855 -0.007374 -0.000171 0.000026 6 C 0.653744 0.362761 -0.020343 -0.029573 7 C 5.067006 -0.055228 0.362502 0.362820 8 H -0.055228 0.613145 -0.007523 0.005578 9 H 0.362502 -0.007523 0.562047 -0.043270 10 H 0.362820 0.005578 -0.043270 0.568270 Mulliken charges: 1 1 C -0.337374 2 C -0.071276 3 H 0.140149 4 H 0.142163 5 H 0.126338 6 C -0.071276 7 C -0.337374 8 H 0.126338 9 H 0.142163 10 H 0.140149 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055062 2 C 0.055062 6 C 0.055062 7 C -0.055062 Electronic spatial extent (au): = 302.0905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0709 Z= 0.0000 Tot= 0.0709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0216 YY= -22.3621 ZZ= -27.9118 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4103 YY= 2.0697 ZZ= -3.4800 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.5004 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1949 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.2143 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -255.1640 YYYY= -97.6858 ZZZZ= -28.8782 XXXY= 0.0000 XXXZ= 0.0018 YYYX= 0.0000 YYYZ= 0.0005 ZZZX= 0.0031 ZZZY= 0.0007 XXYY= -62.7285 XXZZ= -57.1194 YYZZ= -23.5687 XXYZ= 0.0001 YYXZ= 0.0008 ZZXY= 0.0000 N-N= 1.050830676646D+02 E-N=-5.706049388480D+02 KE= 1.543713556221D+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 -0.015007982 -0.008881085 0.000000096 2 6 -0.012044382 0.011387507 0.000000761 3 1 -0.001222886 0.007388622 0.000000200 4 1 0.007698741 0.000873735 -0.000000144 5 1 0.001081104 -0.010768793 -0.000000166 6 6 0.012044457 0.011387602 -0.000000942 7 6 0.015007852 -0.008881170 -0.000000839 8 1 -0.001081137 -0.010768830 0.000000261 9 1 -0.007698693 0.000873750 0.000000449 10 1 0.001222926 0.007388662 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.015007982 RMS 0.007358051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019495405 RMS 0.005906372 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 --- 0.01435 0.02228 0.02228 0.02949 0.02949 Eigenvalues --- 0.02949 0.02949 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33080 0.33080 0.33919 0.33919 0.33941 Eigenvalues --- 0.33941 0.38316 0.58342 0.58342 RFO step: Lambda=-3.71144156D-03 EMin= 1.43455573D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06277561 RMS(Int)= 0.00071279 Iteration 2 RMS(Cart)= 0.00092367 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52277 0.00548 0.00000 0.00933 0.00933 2.53210 R2 2.07430 -0.00733 0.00000 -0.02137 -0.02137 2.05293 R3 2.07466 -0.00763 0.00000 -0.02224 -0.02224 2.05243 R4 2.08911 -0.01025 0.00000 -0.03063 -0.03063 2.05848 R5 2.73907 0.01950 0.00000 0.05039 0.05039 2.78947 R6 2.52277 0.00548 0.00000 0.00933 0.00933 2.53210 R7 2.08911 -0.01025 0.00000 -0.03063 -0.03063 2.05848 R8 2.07466 -0.00763 0.00000 -0.02224 -0.02224 2.05243 R9 2.07430 -0.00733 0.00000 -0.02137 -0.02137 2.05293 A1 2.14952 -0.00117 0.00000 -0.00712 -0.00712 2.14240 A2 2.12804 -0.00084 0.00000 -0.00514 -0.00514 2.12290 A3 2.00562 0.00201 0.00000 0.01226 0.01226 2.01788 A4 2.09128 -0.00785 0.00000 -0.04103 -0.04103 2.05024 A5 2.19321 0.00841 0.00000 0.03759 0.03759 2.23081 A6 1.99870 -0.00056 0.00000 0.00344 0.00344 2.00214 A7 2.19321 0.00841 0.00000 0.03759 0.03759 2.23081 A8 1.99870 -0.00056 0.00000 0.00344 0.00344 2.00214 A9 2.09127 -0.00785 0.00000 -0.04103 -0.04103 2.05024 A10 2.12805 -0.00084 0.00000 -0.00514 -0.00514 2.12290 A11 2.14952 -0.00116 0.00000 -0.00712 -0.00712 2.14240 A12 2.00562 0.00201 0.00000 0.01226 0.01226 2.01788 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D9 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.019495 0.000450 NO RMS Force 0.005906 0.000300 NO Maximum Displacement 0.173305 0.001800 NO RMS Displacement 0.062400 0.001200 NO Predicted change in Energy=-1.880145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559604 -0.504950 0.000026 2 6 0 -0.738061 0.553576 0.000024 3 1 0 -1.198153 -1.529423 0.000002 4 1 0 -2.639384 -0.387984 0.000051 5 1 0 -1.193485 1.543102 0.000050 6 6 0 0.738061 0.553576 -0.000009 7 6 0 1.559604 -0.504950 -0.000046 8 1 0 1.193485 1.543101 0.000000 9 1 0 2.639384 -0.387984 -0.000066 10 1 0 1.198153 -1.529423 -0.000056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339929 0.000000 3 H 1.086366 2.133206 0.000000 4 H 1.086097 2.121689 1.838486 0.000000 5 H 2.080519 1.089299 3.072528 2.412409 0.000000 6 C 2.529771 1.476122 2.843907 3.506233 2.170260 7 C 3.119208 2.529771 2.941898 4.200617 3.431328 8 H 3.431328 2.170260 3.893628 4.291850 2.386969 9 H 4.200617 3.506233 4.003695 5.278768 4.291850 10 H 2.941898 2.843907 2.396305 4.003695 3.893627 6 7 8 9 10 6 C 0.000000 7 C 1.339929 0.000000 8 H 1.089299 2.080519 0.000000 9 H 2.121689 1.086097 2.412409 0.000000 10 H 2.133206 1.086366 3.072528 1.838486 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 1.559604 -0.499447 -0.000027 2 6 0 0.738061 0.559079 -0.000026 3 1 0 1.198153 -1.523919 -0.000004 4 1 0 2.639384 -0.382480 -0.000053 5 1 0 1.193485 1.548605 -0.000052 6 6 0 -0.738061 0.559079 0.000007 7 6 0 -1.559604 -0.499447 0.000044 8 1 0 -1.193485 1.548605 -0.000001 9 1 0 -2.639384 -0.382480 0.000064 10 1 0 -1.198153 -1.523919 0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7004781 5.5379877 4.4120319 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 104.2277008681 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= 2.92D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbut_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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) = -155.985865270 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 0.000500084 -0.001285318 -0.000000032 2 6 0.001687502 0.000105752 -0.000000045 3 1 0.001160785 -0.000561562 -0.000000059 4 1 0.000235988 0.001229080 0.000000031 5 1 0.000380368 0.000512044 -0.000000032 6 6 -0.001687487 0.000105772 0.000000118 7 6 -0.000500104 -0.001285331 0.000000134 8 1 -0.000380373 0.000512040 -0.000000023 9 1 -0.000235984 0.001229083 -0.000000044 10 1 -0.001160779 -0.000561560 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001687502 RMS 0.000748195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003964726 RMS 0.001141613 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= -1.55D-03 DEPred=-1.88D-03 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4421D-01 Trust test= 8.27D-01 RLast= 1.15D-01 DXMaxT set to 3.44D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01435 0.02209 0.02209 0.02949 0.02949 Eigenvalues --- 0.02949 0.02949 0.15321 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16324 0.22000 0.24017 Eigenvalues --- 0.32625 0.33080 0.33673 0.33919 0.33941 Eigenvalues --- 0.34193 0.41964 0.58342 0.58586 RFO step: Lambda=-7.42515293D-05 EMin= 1.43455573D-02 Quartic linear search produced a step of -0.13023. Iteration 1 RMS(Cart)= 0.01377411 RMS(Int)= 0.00003818 Iteration 2 RMS(Cart)= 0.00004777 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53210 -0.00067 -0.00121 0.00037 -0.00084 2.53126 R2 2.05293 0.00092 0.00278 -0.00077 0.00201 2.05494 R3 2.05243 -0.00010 0.00290 -0.00351 -0.00061 2.05181 R4 2.05848 0.00031 0.00399 -0.00366 0.00033 2.05880 R5 2.78947 -0.00396 -0.00656 -0.00162 -0.00818 2.78129 R6 2.53210 -0.00067 -0.00121 0.00037 -0.00084 2.53126 R7 2.05848 0.00031 0.00399 -0.00366 0.00033 2.05880 R8 2.05243 -0.00010 0.00290 -0.00351 -0.00061 2.05181 R9 2.05293 0.00092 0.00278 -0.00077 0.00201 2.05494 A1 2.14240 -0.00039 0.00093 -0.00312 -0.00219 2.14021 A2 2.12290 -0.00109 0.00067 -0.00662 -0.00595 2.11695 A3 2.01788 0.00147 -0.00160 0.00974 0.00814 2.02603 A4 2.05024 0.00174 0.00534 0.00188 0.00723 2.05747 A5 2.23081 -0.00232 -0.00490 -0.00378 -0.00867 2.22213 A6 2.00214 0.00058 -0.00045 0.00189 0.00145 2.00358 A7 2.23081 -0.00232 -0.00490 -0.00378 -0.00867 2.22213 A8 2.00214 0.00058 -0.00045 0.00189 0.00145 2.00358 A9 2.05024 0.00174 0.00534 0.00188 0.00723 2.05747 A10 2.12290 -0.00109 0.00067 -0.00662 -0.00595 2.11695 A11 2.14240 -0.00039 0.00093 -0.00312 -0.00219 2.14021 A12 2.01788 0.00147 -0.00160 0.00974 0.00814 2.02603 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.003965 0.000450 NO RMS Force 0.001142 0.000300 NO Maximum Displacement 0.043680 0.001800 NO RMS Displacement 0.013792 0.001200 NO Predicted change in Energy=-7.020902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.547960 -0.507545 0.000025 2 6 0 -0.735896 0.557710 0.000024 3 1 0 -1.175038 -1.529031 0.000002 4 1 0 -2.627732 -0.393547 0.000050 5 1 0 -1.192822 1.546734 0.000049 6 6 0 0.735896 0.557710 -0.000008 7 6 0 1.547960 -0.507545 -0.000045 8 1 0 1.192822 1.546733 -0.000001 9 1 0 2.627732 -0.393547 -0.000067 10 1 0 1.175038 -1.529031 -0.000056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339484 0.000000 3 H 1.087430 2.132448 0.000000 4 H 1.085773 2.117530 1.843812 0.000000 5 H 2.084750 1.089472 3.075816 2.413225 0.000000 6 C 2.520073 1.471793 2.829516 3.495553 2.167515 7 C 3.095920 2.520073 2.908290 4.177248 3.425193 8 H 3.425193 2.167515 3.881635 4.285012 2.385645 9 H 4.177248 3.495553 3.968675 5.255465 4.285012 10 H 2.908290 2.829516 2.350076 3.968675 3.881635 6 7 8 9 10 6 C 0.000000 7 C 1.339484 0.000000 8 H 1.089472 2.084750 0.000000 9 H 2.117530 1.085773 2.413225 0.000000 10 H 2.132448 1.087430 3.075816 1.843812 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 1.547960 -0.502555 -0.000027 2 6 0 0.735896 0.562701 -0.000025 3 1 0 1.175038 -1.524041 -0.000003 4 1 0 2.627732 -0.388557 -0.000052 5 1 0 1.192822 1.551724 -0.000051 6 6 0 -0.735896 0.562701 0.000006 7 6 0 -1.547960 -0.502555 0.000044 8 1 0 -1.192822 1.551724 -0.000001 9 1 0 -2.627732 -0.388557 0.000065 10 1 0 -1.175038 -1.524040 0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5141000 5.6106869 4.4501319 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 104.4384672581 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= 2.88D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbut_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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) = -155.985946039 A.U. after 10 cycles NFock= 10 Conv=0.22D-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 -0.000313411 -0.000849756 -0.000000012 2 6 0.000435205 0.000223553 0.000000016 3 1 0.000280645 0.000178682 0.000000002 4 1 -0.000058994 0.000350960 0.000000006 5 1 -0.000101738 0.000096559 0.000000009 6 6 -0.000435201 0.000223557 -0.000000052 7 6 0.000313406 -0.000849758 -0.000000056 8 1 0.000101737 0.000096558 0.000000034 9 1 0.000058995 0.000350961 0.000000024 10 1 -0.000280643 0.000178683 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849758 RMS 0.000296278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457025 RMS 0.000181971 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=-7.02D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 5.7888D-01 7.0324D-02 Trust test= 1.15D+00 RLast= 2.34D-02 DXMaxT set to 3.44D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01435 0.02212 0.02212 0.02949 0.02949 Eigenvalues --- 0.02949 0.02949 0.13325 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16364 0.22000 0.23136 Eigenvalues --- 0.32597 0.33080 0.33688 0.33919 0.33941 Eigenvalues --- 0.34367 0.41042 0.58342 0.59666 RFO step: Lambda=-3.87803403D-06 EMin= 1.43455573D-02 Quartic linear search produced a step of 0.13550. Iteration 1 RMS(Cart)= 0.00201113 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53126 0.00031 -0.00011 0.00076 0.00065 2.53190 R2 2.05494 -0.00007 0.00027 -0.00059 -0.00031 2.05463 R3 2.05181 0.00010 -0.00008 0.00029 0.00020 2.05202 R4 2.05880 0.00013 0.00004 0.00027 0.00031 2.05911 R5 2.78129 -0.00024 -0.00111 0.00049 -0.00062 2.78067 R6 2.53126 0.00031 -0.00011 0.00076 0.00065 2.53190 R7 2.05880 0.00013 0.00004 0.00027 0.00031 2.05911 R8 2.05181 0.00010 -0.00008 0.00029 0.00020 2.05202 R9 2.05494 -0.00007 0.00027 -0.00059 -0.00031 2.05463 A1 2.14021 -0.00021 -0.00030 -0.00128 -0.00158 2.13864 A2 2.11695 -0.00025 -0.00081 -0.00107 -0.00188 2.11507 A3 2.02603 0.00046 0.00110 0.00235 0.00346 2.02948 A4 2.05747 0.00005 0.00098 -0.00086 0.00012 2.05759 A5 2.22213 -0.00022 -0.00117 0.00007 -0.00110 2.22103 A6 2.00358 0.00016 0.00020 0.00078 0.00098 2.00456 A7 2.22213 -0.00022 -0.00117 0.00007 -0.00110 2.22103 A8 2.00358 0.00016 0.00020 0.00078 0.00098 2.00456 A9 2.05747 0.00005 0.00098 -0.00086 0.00012 2.05759 A10 2.11695 -0.00025 -0.00081 -0.00107 -0.00188 2.11507 A11 2.14021 -0.00021 -0.00030 -0.00128 -0.00158 2.13864 A12 2.02603 0.00046 0.00110 0.00235 0.00346 2.02948 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.007190 0.001800 NO RMS Displacement 0.002011 0.001200 NO Predicted change in Energy=-3.173905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546831 -0.508353 0.000025 2 6 0 -0.735734 0.558068 0.000024 3 1 0 -1.171233 -1.528682 0.000001 4 1 0 -2.626621 -0.393503 0.000051 5 1 0 -1.193698 1.546791 0.000049 6 6 0 0.735734 0.558068 -0.000008 7 6 0 1.546831 -0.508353 -0.000045 8 1 0 1.193698 1.546791 0.000000 9 1 0 2.626621 -0.393503 -0.000066 10 1 0 1.171233 -1.528682 -0.000056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339826 0.000000 3 H 1.087264 2.131709 0.000000 4 H 1.085882 2.116824 1.845748 0.000000 5 H 2.085263 1.089635 3.075555 2.412056 0.000000 6 C 2.519396 1.471467 2.826844 3.494413 2.168013 7 C 3.093661 2.519396 2.903264 4.175032 3.425509 8 H 3.425509 2.168013 3.879617 4.284808 2.387395 9 H 4.175032 3.494413 3.963878 5.253243 4.284808 10 H 2.903264 2.826844 2.342466 3.963878 3.879617 6 7 8 9 10 6 C 0.000000 7 C 1.339826 0.000000 8 H 1.089635 2.085263 0.000000 9 H 2.116824 1.085882 2.412056 0.000000 10 H 2.131709 1.087264 3.075555 1.845748 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 1.546831 -0.503213 -0.000027 2 6 0 0.735734 0.563208 -0.000026 3 1 0 1.171233 -1.523541 -0.000003 4 1 0 2.626621 -0.388363 -0.000052 5 1 0 1.193698 1.551932 -0.000051 6 6 0 -0.735734 0.563208 0.000007 7 6 0 -1.546831 -0.503213 0.000044 8 1 0 -1.193698 1.551932 -0.000001 9 1 0 -2.626621 -0.388363 0.000065 10 1 0 -1.171233 -1.523541 0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4888713 5.6178714 4.4535678 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 104.4505358001 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= 2.87D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbut_631gd.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) = -155.985949524 A.U. after 7 cycles NFock= 7 Conv=0.60D-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 -0.000126127 -0.000127849 0.000000004 2 6 0.000088266 0.000040986 -0.000000008 3 1 0.000036584 0.000033206 -0.000000006 4 1 0.000020675 0.000053056 0.000000002 5 1 -0.000022697 0.000000602 -0.000000003 6 6 -0.000088266 0.000040985 0.000000030 7 6 0.000126128 -0.000127849 0.000000021 8 1 0.000022697 0.000000602 -0.000000013 9 1 -0.000020675 0.000053056 -0.000000012 10 1 -0.000036584 0.000033206 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127849 RMS 0.000056523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074792 RMS 0.000033008 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= -3.49D-06 DEPred=-3.17D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.48D-03 DXNew= 5.7888D-01 1.9434D-02 Trust test= 1.10D+00 RLast= 6.48D-03 DXMaxT set to 3.44D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01435 0.02212 0.02212 0.02949 0.02949 Eigenvalues --- 0.02949 0.02949 0.11374 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.16327 0.22000 0.24504 Eigenvalues --- 0.33059 0.33080 0.33845 0.33919 0.33941 Eigenvalues --- 0.34487 0.40456 0.58342 0.58569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.09988063D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12622 -0.12622 Iteration 1 RMS(Cart)= 0.00031575 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53190 0.00007 0.00008 0.00008 0.00016 2.53206 R2 2.05463 -0.00002 -0.00004 -0.00003 -0.00007 2.05456 R3 2.05202 -0.00001 0.00003 -0.00009 -0.00007 2.05195 R4 2.05911 0.00001 0.00004 -0.00002 0.00002 2.05913 R5 2.78067 0.00000 -0.00008 0.00005 -0.00003 2.78064 R6 2.53190 0.00007 0.00008 0.00008 0.00016 2.53206 R7 2.05911 0.00001 0.00004 -0.00002 0.00002 2.05913 R8 2.05202 -0.00001 0.00003 -0.00009 -0.00007 2.05195 R9 2.05463 -0.00002 -0.00004 -0.00003 -0.00007 2.05456 A1 2.13864 -0.00003 -0.00020 -0.00004 -0.00024 2.13840 A2 2.11507 -0.00004 -0.00024 -0.00016 -0.00040 2.11467 A3 2.02948 0.00007 0.00044 0.00020 0.00064 2.03012 A4 2.05759 -0.00005 0.00002 -0.00025 -0.00024 2.05735 A5 2.22103 0.00005 -0.00014 0.00032 0.00018 2.22121 A6 2.00456 0.00000 0.00012 -0.00006 0.00006 2.00462 A7 2.22103 0.00005 -0.00014 0.00032 0.00018 2.22121 A8 2.00456 0.00000 0.00012 -0.00006 0.00006 2.00462 A9 2.05759 -0.00005 0.00002 -0.00025 -0.00024 2.05735 A10 2.11507 -0.00004 -0.00024 -0.00016 -0.00040 2.11467 A11 2.13864 -0.00003 -0.00020 -0.00004 -0.00024 2.13840 A12 2.02948 0.00007 0.00044 0.00020 0.00064 2.03012 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000982 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-1.008202D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3398 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4715 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3398 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.0896 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0859 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.5348 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1845 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2807 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 117.8912 -DE/DX = 0.0 ! ! A5 A(1,2,6) 127.2558 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.853 -DE/DX = 0.0 ! ! A7 A(2,6,7) 127.2558 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.853 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.8912 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.1845 -DE/DX = 0.0 ! ! A11 A(6,7,10) 122.5348 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.2807 -DE/DX = 0.0001 ! ! D1 D(3,1,2,5) -180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -180.0 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0001 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -179.9998 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -179.9999 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 0.0002 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546831 -0.508353 0.000025 2 6 0 -0.735734 0.558068 0.000024 3 1 0 -1.171233 -1.528682 0.000001 4 1 0 -2.626621 -0.393503 0.000051 5 1 0 -1.193698 1.546791 0.000049 6 6 0 0.735734 0.558068 -0.000008 7 6 0 1.546831 -0.508353 -0.000045 8 1 0 1.193698 1.546791 0.000000 9 1 0 2.626621 -0.393503 -0.000066 10 1 0 1.171233 -1.528682 -0.000056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339826 0.000000 3 H 1.087264 2.131709 0.000000 4 H 1.085882 2.116824 1.845748 0.000000 5 H 2.085263 1.089635 3.075555 2.412056 0.000000 6 C 2.519396 1.471467 2.826844 3.494413 2.168013 7 C 3.093661 2.519396 2.903264 4.175032 3.425509 8 H 3.425509 2.168013 3.879617 4.284808 2.387395 9 H 4.175032 3.494413 3.963878 5.253243 4.284808 10 H 2.903264 2.826844 2.342466 3.963878 3.879617 6 7 8 9 10 6 C 0.000000 7 C 1.339826 0.000000 8 H 1.089635 2.085263 0.000000 9 H 2.116824 1.085882 2.412056 0.000000 10 H 2.131709 1.087264 3.075555 1.845748 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 1.546831 -0.503213 -0.000027 2 6 0 0.735734 0.563208 -0.000026 3 1 0 1.171233 -1.523541 -0.000003 4 1 0 2.626621 -0.388363 -0.000052 5 1 0 1.193698 1.551932 -0.000051 6 6 0 -0.735734 0.563208 0.000007 7 6 0 -1.546831 -0.503213 0.000044 8 1 0 -1.193698 1.551932 -0.000001 9 1 0 -2.626621 -0.388363 0.000065 10 1 0 -1.171233 -1.523541 0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4888713 5.6178714 4.4535678 ********************************************************************** 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 -- -10.19201 -10.19170 -10.18281 -10.18281 -0.79825 Alpha occ. eigenvalues -- -0.72473 -0.61822 -0.52665 -0.48753 -0.43660 Alpha occ. eigenvalues -- -0.41614 -0.35981 -0.34781 -0.31708 -0.22735 Alpha virt. eigenvalues -- -0.03012 0.09642 0.10085 0.11473 0.15316 Alpha virt. eigenvalues -- 0.19203 0.20160 0.21004 0.30625 0.34060 Alpha virt. eigenvalues -- 0.43260 0.46726 0.52743 0.53218 0.58672 Alpha virt. eigenvalues -- 0.59540 0.62694 0.64102 0.67725 0.68961 Alpha virt. eigenvalues -- 0.69324 0.83372 0.86037 0.88102 0.89353 Alpha virt. eigenvalues -- 0.93026 0.95614 0.98679 1.05505 1.07750 Alpha virt. eigenvalues -- 1.18329 1.23834 1.34038 1.45807 1.48266 Alpha virt. eigenvalues -- 1.52120 1.65586 1.75247 1.77705 1.87988 Alpha virt. eigenvalues -- 1.96080 2.00783 2.10507 2.16321 2.21973 Alpha virt. eigenvalues -- 2.25188 2.27883 2.54175 2.54998 2.55380 Alpha virt. eigenvalues -- 2.62132 2.86570 3.07926 4.06619 4.14860 Alpha virt. eigenvalues -- 4.20068 4.48261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057230 0.653737 0.364826 0.364732 -0.057724 -0.038768 2 C 0.653737 4.752955 -0.030957 -0.020404 0.364297 0.448105 3 H 0.364826 -0.030957 0.566540 -0.043115 0.006018 -0.012456 4 H 0.364732 -0.020404 -0.043115 0.558584 -0.008376 0.004446 5 H -0.057724 0.364297 0.006018 -0.008376 0.612877 -0.043445 6 C -0.038768 0.448105 -0.012456 0.004446 -0.043445 4.752955 7 C -0.021284 -0.038768 0.005192 0.000081 0.006464 0.653737 8 H 0.006464 -0.043445 0.000017 -0.000167 -0.006885 0.364297 9 H 0.000081 0.004446 -0.000102 0.000001 -0.000167 -0.020404 10 H 0.005192 -0.012456 0.003287 -0.000102 0.000017 -0.030957 7 8 9 10 1 C -0.021284 0.006464 0.000081 0.005192 2 C -0.038768 -0.043445 0.004446 -0.012456 3 H 0.005192 0.000017 -0.000102 0.003287 4 H 0.000081 -0.000167 0.000001 -0.000102 5 H 0.006464 -0.006885 -0.000167 0.000017 6 C 0.653737 0.364297 -0.020404 -0.030957 7 C 5.057230 -0.057724 0.364732 0.364826 8 H -0.057724 0.612877 -0.008376 0.006018 9 H 0.364732 -0.008376 0.558584 -0.043115 10 H 0.364826 0.006018 -0.043115 0.566540 Mulliken charges: 1 1 C -0.334486 2 C -0.077509 3 H 0.140751 4 H 0.144320 5 H 0.126924 6 C -0.077509 7 C -0.334486 8 H 0.126924 9 H 0.144320 10 H 0.140751 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049415 2 C 0.049415 6 C 0.049415 7 C -0.049415 Electronic spatial extent (au): = 308.6260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0850 Z= 0.0000 Tot= 0.0850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7357 YY= -22.4597 ZZ= -27.9017 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6300 YY= 1.9060 ZZ= -3.5360 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2952 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.1071 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.2105 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.1756 YYYY= -95.2412 ZZZZ= -28.9105 XXXY= 0.0000 XXXZ= 0.0020 YYYX= 0.0000 YYYZ= 0.0004 ZZZX= 0.0033 ZZZY= 0.0007 XXYY= -64.1040 XXZZ= -59.1170 YYZZ= -23.0038 XXYZ= 0.0001 YYXZ= 0.0009 ZZXY= 0.0000 N-N= 1.044505358001D+02 E-N=-5.693512798200D+02 KE= 1.543943239736D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP64|FOpt|RB3LYP|6-31G(d)|C4H6|AMS111|28-N ov-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||CisButadiene 6-31G( d) Optimisation||0,1|C,-1.5468307071,-0.5083533945,0.00002526|C,-0.735 7335856,0.5580677747,0.000023915|H,-1.171233203,-1.5286815973,0.000001 4798|H,-2.6266214993,-0.3935034257,0.0000505875|H,-1.1936975718,1.5467 913299,0.0000494368|C,0.7357335788,0.5580677671,-0.0000083523|C,1.5468 306881,-0.5083534108,-0.0000453194|H,1.1936975756,1.5467913176,-0.0000 002943|H,2.6266214814,-0.3935034515,-0.0000663049|H,1.171233173,-1.528 6816094,-0.0000555783||Version=EM64W-G09RevD.01|State=1-A|HF=-155.9859 495|RMSD=6.035e-009|RMSF=5.652e-005|Dipole=0.,0.0334518,0.0000008|Quad rupole=1.2118505,1.4170919,-2.6289424,0.,-0.0000831,0.0000679|PG=C01 [ X(C4H6)]||@ FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 2 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 09:57:45 2013.