Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2776. 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 24-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\CIS BUTADIENE HF OP T_ALIX.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.72473 0.57489 0. C -1.50303 -0.50975 0. H -1.18347 1.58072 0. H -1.10644 -1.53328 -0.00001 H -2.59856 -0.43826 -0.00001 C 0.72473 0.57489 0. C 1.50303 -0.50975 0. H 1.18347 1.58072 -0.00001 H 2.59856 -0.43826 -0.00001 H 1.10644 -1.53328 0.00001 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) 1.1055 estimate D2E/DX2 ! ! R3 R(1,6) 1.4495 estimate D2E/DX2 ! ! R4 R(2,4) 1.0977 estimate D2E/DX2 ! ! R5 R(2,5) 1.0979 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) 119.8213 estimate D2E/DX2 ! ! A2 A(2,1,6) 125.6618 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.5169 estimate D2E/DX2 ! ! A4 A(1,2,4) 123.1583 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.928 estimate D2E/DX2 ! ! A6 A(4,2,5) 114.9137 estimate D2E/DX2 ! ! A7 A(1,6,7) 125.6618 estimate D2E/DX2 ! ! A8 A(1,6,8) 114.5169 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8213 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(3,1,2,4) 179.9996 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -0.0001 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 0.0001 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -179.9996 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -0.0003 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 179.999 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -179.9998 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -0.0005 estimate D2E/DX2 ! ! D9 D(1,6,7,9) 179.9995 estimate D2E/DX2 ! ! D10 D(1,6,7,10) -0.0002 estimate D2E/DX2 ! ! D11 D(8,6,7,9) 0.0002 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9995 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724728 0.574890 0.000003 2 6 0 -1.503029 -0.509754 -0.000001 3 1 0 -1.183471 1.580724 0.000000 4 1 0 -1.106443 -1.533280 -0.000005 5 1 0 -2.598563 -0.438259 -0.000005 6 6 0 0.724728 0.574890 0.000001 7 6 0 1.503029 -0.509754 0.000001 8 1 0 1.183471 1.580724 -0.000012 9 1 0 2.598563 -0.438259 -0.000008 10 1 0 1.106443 -1.533280 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334993 0.000000 3 H 1.105508 2.114761 0.000000 4 H 2.142449 1.097673 3.114957 0.000000 5 H 2.130194 1.097864 2.465518 1.850809 0.000000 6 C 1.449456 2.477772 2.157064 2.792413 3.474296 7 C 2.477772 3.006058 3.404024 2.803025 4.102215 8 H 2.157064 3.404024 2.366942 3.865324 4.287199 9 H 3.474296 4.102215 4.287199 3.863436 5.197126 10 H 2.792413 2.803025 3.865324 2.212886 3.863436 6 7 8 9 10 6 C 0.000000 7 C 1.334993 0.000000 8 H 1.105508 2.114761 0.000000 9 H 2.130194 1.097864 2.465518 0.000000 10 H 2.142449 1.097673 3.114957 1.850809 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724728 0.574890 -0.000003 2 6 0 1.503029 -0.509754 0.000001 3 1 0 1.183471 1.580724 0.000000 4 1 0 1.106443 -1.533280 0.000005 5 1 0 2.598563 -0.438259 0.000005 6 6 0 -0.724728 0.574890 -0.000001 7 6 0 -1.503029 -0.509754 -0.000001 8 1 0 -1.183471 1.580724 0.000012 9 1 0 -2.598563 -0.438259 0.000008 10 1 0 -1.106443 -1.533280 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7807861 5.8953309 4.5924829 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.0830826618 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.54D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=1534391. 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(RHF) = -154.049469950 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0038 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18230 -11.18175 -11.17396 -11.17385 -1.09073 Alpha occ. eigenvalues -- -0.98874 -0.84135 -0.71739 -0.66974 -0.61608 Alpha occ. eigenvalues -- -0.57485 -0.50695 -0.49004 -0.44627 -0.31941 Alpha virt. eigenvalues -- 0.11719 0.26167 0.27719 0.28268 0.32969 Alpha virt. eigenvalues -- 0.37128 0.38891 0.39421 0.50677 0.57721 Alpha virt. eigenvalues -- 0.67309 0.85303 0.90855 0.96397 0.97877 Alpha virt. eigenvalues -- 1.03982 1.08290 1.09729 1.11758 1.12844 Alpha virt. eigenvalues -- 1.12850 1.29152 1.29679 1.36079 1.37965 Alpha virt. eigenvalues -- 1.43966 1.51139 1.58740 1.66435 1.70875 Alpha virt. eigenvalues -- 1.82471 1.96374 2.22163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.228411 0.543278 0.398807 -0.051402 -0.046834 0.304134 2 C 0.543278 5.191906 -0.034043 0.395495 0.391979 -0.086124 3 H 0.398807 -0.034043 0.447475 0.001804 -0.002256 -0.040494 4 H -0.051402 0.395495 0.001804 0.465287 -0.022135 -0.000954 5 H -0.046834 0.391979 -0.002256 -0.022135 0.463055 0.002386 6 C 0.304134 -0.086124 -0.040494 -0.000954 0.002386 5.228411 7 C -0.086124 -0.005670 0.002012 0.000277 -0.000018 0.543278 8 H -0.040494 0.002012 -0.000843 0.000051 -0.000039 0.398807 9 H 0.002386 -0.000018 -0.000039 -0.000028 0.000000 -0.046834 10 H -0.000954 0.000277 0.000051 0.002715 -0.000028 -0.051402 7 8 9 10 1 C -0.086124 -0.040494 0.002386 -0.000954 2 C -0.005670 0.002012 -0.000018 0.000277 3 H 0.002012 -0.000843 -0.000039 0.000051 4 H 0.000277 0.000051 -0.000028 0.002715 5 H -0.000018 -0.000039 0.000000 -0.000028 6 C 0.543278 0.398807 -0.046834 -0.051402 7 C 5.191906 -0.034043 0.391979 0.395495 8 H -0.034043 0.447475 -0.002256 0.001804 9 H 0.391979 -0.002256 0.463055 -0.022135 10 H 0.395495 0.001804 -0.022135 0.465287 Mulliken charges: 1 1 C -0.251209 2 C -0.399093 3 H 0.227525 4 H 0.208889 5 H 0.213888 6 C -0.251209 7 C -0.399093 8 H 0.227525 9 H 0.213888 10 H 0.208889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023684 2 C 0.023684 6 C -0.023684 7 C 0.023684 Electronic spatial extent (au): = 303.4356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0090 Z= 0.0000 Tot= 0.0090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1676 YY= -22.4122 ZZ= -29.5251 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8674 YY= 2.6227 ZZ= -4.4902 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.5181 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.5876 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0340 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -251.5343 YYYY= -92.5967 ZZZZ= -31.1936 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.5490 XXZZ= -59.3491 YYZZ= -24.1217 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.050830826618D+02 E-N=-5.677879905605D+02 KE= 1.534697350298D+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 -0.032948356 0.001406838 -0.000000464 2 6 -0.006581886 0.001262508 -0.000000254 3 1 0.005249521 -0.020782482 0.000000369 4 1 -0.004852831 0.017335487 0.000000225 5 1 0.017829613 0.000777650 0.000000216 6 6 0.032948356 0.001406838 -0.000001021 7 6 0.006581886 0.001262508 -0.000000271 8 1 -0.005249521 -0.020782482 0.000000718 9 1 -0.017829613 0.000777650 0.000000269 10 1 0.004852831 0.017335487 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.032948356 RMS 0.012205262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021303939 RMS 0.010505806 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=-9.98248226D-03 EMin= 1.43454766D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06089722 RMS(Int)= 0.00069271 Iteration 2 RMS(Cart)= 0.00134840 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52277 -0.01947 0.00000 -0.03281 -0.03281 2.48996 R2 2.08911 -0.02109 0.00000 -0.06188 -0.06188 2.02723 R3 2.73907 0.02130 0.00000 0.05419 0.05419 2.79326 R4 2.07430 -0.01792 0.00000 -0.05128 -0.05128 2.02302 R5 2.07466 -0.01774 0.00000 -0.05081 -0.05081 2.02385 R6 2.52277 -0.01947 0.00000 -0.03281 -0.03281 2.48996 R7 2.08911 -0.02109 0.00000 -0.06188 -0.06188 2.02723 R8 2.07466 -0.01774 0.00000 -0.05081 -0.05081 2.02385 R9 2.07430 -0.01792 0.00000 -0.05128 -0.05128 2.02302 A1 2.09128 -0.00795 0.00000 -0.04072 -0.04072 2.05055 A2 2.19321 0.00786 0.00000 0.03416 0.03416 2.22737 A3 1.99870 0.00009 0.00000 0.00657 0.00657 2.00526 A4 2.14952 -0.00106 0.00000 -0.00626 -0.00626 2.14326 A5 2.12804 -0.00148 0.00000 -0.00869 -0.00869 2.11935 A6 2.00562 0.00254 0.00000 0.01495 0.01495 2.02057 A7 2.19321 0.00786 0.00000 0.03416 0.03416 2.22737 A8 1.99870 0.00009 0.00000 0.00657 0.00657 2.00526 A9 2.09128 -0.00795 0.00000 -0.04072 -0.04072 2.05055 A10 2.12804 -0.00148 0.00000 -0.00869 -0.00869 2.11935 A11 2.14952 -0.00106 0.00000 -0.00626 -0.00626 2.14326 A12 2.00562 0.00254 0.00000 0.01495 0.01495 2.02057 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -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 -0.00001 -0.00001 3.14159 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.021304 0.000450 NO RMS Force 0.010506 0.000300 NO Maximum Displacement 0.147641 0.001800 NO RMS Displacement 0.060156 0.001200 NO Predicted change in Energy=-5.138903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739066 0.545084 -0.000002 2 6 0 -1.543357 -0.498594 -0.000003 3 1 0 -1.190619 1.518182 0.000003 4 1 0 -1.184571 -1.507216 -0.000007 5 1 0 -2.608093 -0.383134 0.000001 6 6 0 0.739066 0.545084 -0.000005 7 6 0 1.543357 -0.498594 -0.000001 8 1 0 1.190619 1.518182 -0.000010 9 1 0 2.608093 -0.383134 -0.000003 10 1 0 1.184571 -1.507216 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317629 0.000000 3 H 1.072763 2.047391 0.000000 4 H 2.100097 1.070535 3.025404 0.000000 5 H 2.086828 1.070978 2.371547 1.813828 0.000000 6 C 1.478131 2.509724 2.161158 2.812883 3.473479 7 C 2.509724 3.086713 3.397353 2.908420 4.153055 8 H 2.161158 3.397353 2.381238 3.846370 4.247966 9 H 3.473479 4.153055 4.247966 3.955737 5.216185 10 H 2.812883 2.908420 3.846370 2.369142 3.955737 6 7 8 9 10 6 C 0.000000 7 C 1.317629 0.000000 8 H 1.072763 2.047391 0.000000 9 H 2.086828 1.070978 2.371547 0.000000 10 H 2.100097 1.070535 3.025404 1.813828 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 0.739066 0.551299 -0.000001 2 6 0 1.543357 -0.492379 0.000001 3 1 0 1.190619 1.524397 -0.000005 4 1 0 1.184571 -1.501001 0.000005 5 1 0 2.608093 -0.376919 -0.000003 6 6 0 -0.739066 0.551299 0.000002 7 6 0 -1.543357 -0.492379 -0.000001 8 1 0 -1.190619 1.524397 0.000007 9 1 0 -2.608093 -0.376919 0.000000 10 1 0 -1.184571 -1.501001 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 22.3467944 5.6358311 4.5007484 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4299470378 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.48D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\CIS BUTADIENE HF OPT_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=1534391. 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(RHF) = -154.053733605 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0019 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 0.000198565 0.002219449 0.000000018 2 6 0.000886142 -0.003682349 0.000000129 3 1 0.001045065 0.002720993 -0.000000011 4 1 0.001298112 -0.002172386 -0.000000092 5 1 -0.001228287 0.000914293 -0.000000041 6 6 -0.000198565 0.002219449 -0.000000018 7 6 -0.000886142 -0.003682349 0.000000275 8 1 -0.001045065 0.002720993 -0.000000080 9 1 0.001228287 0.000914293 -0.000000091 10 1 -0.001298112 -0.002172386 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.003682349 RMS 0.001561095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004468174 RMS 0.001996029 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.26D-03 DEPred=-5.14D-03 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 5.0454D-01 5.1599D-01 Trust test= 8.30D-01 RLast= 1.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01435 0.02208 0.02208 0.02949 0.02949 Eigenvalues --- 0.02949 0.02949 0.15856 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16375 0.22000 0.23097 Eigenvalues --- 0.33080 0.33325 0.33841 0.33919 0.33941 Eigenvalues --- 0.35947 0.39188 0.58342 0.60153 RFO step: Lambda=-1.90701508D-04 EMin= 1.43454766D-02 Quartic linear search produced a step of -0.13360. Iteration 1 RMS(Cart)= 0.02244992 RMS(Int)= 0.00011728 Iteration 2 RMS(Cart)= 0.00020552 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48996 0.00333 0.00438 -0.00026 0.00413 2.49409 R2 2.02723 0.00203 0.00827 -0.00474 0.00353 2.03076 R3 2.79326 -0.00220 -0.00724 0.00376 -0.00348 2.78978 R4 2.02302 0.00248 0.00685 -0.00198 0.00487 2.02789 R5 2.02385 0.00132 0.00679 -0.00487 0.00192 2.02577 R6 2.48996 0.00333 0.00438 -0.00026 0.00413 2.49409 R7 2.02723 0.00203 0.00827 -0.00474 0.00353 2.03076 R8 2.02385 0.00132 0.00679 -0.00487 0.00192 2.02577 R9 2.02302 0.00248 0.00685 -0.00198 0.00487 2.02789 A1 2.05055 0.00436 0.00544 0.01335 0.01879 2.06935 A2 2.22737 -0.00447 -0.00456 -0.01188 -0.01645 2.21093 A3 2.00526 0.00011 -0.00088 -0.00147 -0.00235 2.00291 A4 2.14326 -0.00014 0.00084 -0.00185 -0.00102 2.14224 A5 2.11935 -0.00071 0.00116 -0.00536 -0.00419 2.11516 A6 2.02057 0.00086 -0.00200 0.00721 0.00521 2.02579 A7 2.22737 -0.00447 -0.00456 -0.01188 -0.01645 2.21093 A8 2.00526 0.00011 -0.00088 -0.00147 -0.00235 2.00291 A9 2.05055 0.00436 0.00544 0.01335 0.01879 2.06935 A10 2.11935 -0.00071 0.00116 -0.00536 -0.00419 2.11516 A11 2.14326 -0.00014 0.00084 -0.00185 -0.00102 2.14224 A12 2.02057 0.00086 -0.00200 0.00721 0.00521 2.02579 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 0.00000 0.00000 -0.00001 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D7 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.004468 0.000450 NO RMS Force 0.001996 0.000300 NO Maximum Displacement 0.066803 0.001800 NO RMS Displacement 0.022582 0.001200 NO Predicted change in Energy=-2.054771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738145 0.555225 -0.000001 2 6 0 -1.526469 -0.503290 -0.000003 3 1 0 -1.188195 1.531077 0.000004 4 1 0 -1.149220 -1.507905 -0.000009 5 1 0 -2.593551 -0.400785 0.000001 6 6 0 0.738145 0.555225 -0.000005 7 6 0 1.526469 -0.503290 0.000000 8 1 0 1.188195 1.531077 -0.000011 9 1 0 2.593551 -0.400785 -0.000004 10 1 0 1.149220 -1.507905 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319813 0.000000 3 H 1.074632 2.062299 0.000000 4 H 2.103685 1.073112 3.039232 0.000000 5 H 2.087219 1.071994 2.388957 1.819836 0.000000 6 C 1.476290 2.499786 2.159415 2.796185 3.466143 7 C 2.499786 3.052938 3.392352 2.858070 4.121294 8 H 2.159415 3.392352 2.376390 3.833918 4.246610 9 H 3.466143 4.121294 4.246610 3.903082 5.187101 10 H 2.796185 2.858070 3.833918 2.298440 3.903082 6 7 8 9 10 6 C 0.000000 7 C 1.319813 0.000000 8 H 1.074632 2.062299 0.000000 9 H 2.087219 1.071994 2.388957 0.000000 10 H 2.103685 1.073112 3.039232 1.819836 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 0.738145 0.559625 -0.000001 2 6 0 1.526469 -0.498890 0.000001 3 1 0 1.188195 1.535477 -0.000006 4 1 0 1.149220 -1.503505 0.000006 5 1 0 2.593551 -0.396385 -0.000003 6 6 0 -0.738145 0.559625 0.000003 7 6 0 -1.526469 -0.498890 -0.000002 8 1 0 -1.188195 1.535477 0.000009 9 1 0 -2.593551 -0.396385 0.000001 10 1 0 -1.149220 -1.503505 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8727285 5.7386891 4.5459741 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.5469372803 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.42D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\CIS BUTADIENE HF OPT_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=1534391. 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(RHF) = -154.053938886 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0020 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 -0.000851135 0.000016405 0.000000085 2 6 0.000043124 -0.000365729 -0.000000078 3 1 -0.000101551 0.000272357 -0.000000014 4 1 0.000156550 0.000017480 -0.000000006 5 1 -0.000584241 0.000059488 0.000000015 6 6 0.000851135 0.000016405 0.000000101 7 6 -0.000043124 -0.000365729 -0.000000060 8 1 0.000101551 0.000272357 -0.000000078 9 1 0.000584241 0.000059488 0.000000014 10 1 -0.000156550 0.000017480 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851135 RMS 0.000296029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001337253 RMS 0.000311701 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= -2.05D-04 DEPred=-2.05D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.84D-02 DXNew= 8.4853D-01 1.1525D-01 Trust test= 9.99D-01 RLast= 3.84D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01435 0.02217 0.02217 0.02949 0.02949 Eigenvalues --- 0.02949 0.02949 0.15485 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16486 0.22000 0.23211 Eigenvalues --- 0.33080 0.33245 0.33893 0.33919 0.33941 Eigenvalues --- 0.34721 0.42341 0.58342 0.59006 RFO step: Lambda=-8.79479373D-06 EMin= 1.43454766D-02 Quartic linear search produced a step of 0.00864. Iteration 1 RMS(Cart)= 0.00135634 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49409 0.00046 0.00004 0.00081 0.00085 2.49494 R2 2.03076 0.00029 0.00003 0.00086 0.00090 2.03165 R3 2.78978 0.00134 -0.00003 0.00351 0.00348 2.79327 R4 2.02789 0.00004 0.00004 0.00012 0.00017 2.02805 R5 2.02577 0.00059 0.00002 0.00172 0.00173 2.02751 R6 2.49409 0.00046 0.00004 0.00081 0.00085 2.49494 R7 2.03076 0.00029 0.00003 0.00086 0.00090 2.03165 R8 2.02577 0.00059 0.00002 0.00172 0.00173 2.02751 R9 2.02789 0.00004 0.00004 0.00012 0.00017 2.02805 A1 2.06935 0.00000 0.00016 0.00022 0.00038 2.06973 A2 2.21093 0.00004 -0.00014 0.00003 -0.00012 2.21081 A3 2.00291 -0.00004 -0.00002 -0.00024 -0.00026 2.00265 A4 2.14224 -0.00020 -0.00001 -0.00130 -0.00131 2.14093 A5 2.11516 0.00010 -0.00004 0.00056 0.00053 2.11569 A6 2.02579 0.00011 0.00005 0.00074 0.00078 2.02657 A7 2.21093 0.00004 -0.00014 0.00003 -0.00012 2.21081 A8 2.00291 -0.00004 -0.00002 -0.00024 -0.00026 2.00265 A9 2.06935 0.00000 0.00016 0.00022 0.00038 2.06973 A10 2.11516 0.00010 -0.00004 0.00056 0.00053 2.11569 A11 2.14224 -0.00020 -0.00001 -0.00130 -0.00131 2.14093 A12 2.02579 0.00011 0.00005 0.00074 0.00078 2.02657 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 0.00000 0.00000 -0.00001 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.001337 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.003866 0.001800 NO RMS Displacement 0.001356 0.001200 NO Predicted change in Energy=-4.414183D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739066 0.555415 0.000000 2 6 0 -1.527537 -0.503552 -0.000003 3 1 0 -1.189057 1.531816 0.000005 4 1 0 -1.148826 -1.507712 -0.000011 5 1 0 -2.595596 -0.401646 0.000001 6 6 0 0.739066 0.555415 -0.000005 7 6 0 1.527537 -0.503552 0.000000 8 1 0 1.189057 1.531816 -0.000013 9 1 0 2.595596 -0.401646 -0.000004 10 1 0 1.148826 -1.507712 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320264 0.000000 3 H 1.075105 2.063321 0.000000 4 H 2.103424 1.073200 3.039794 0.000000 5 H 2.088700 1.072910 2.390948 1.821133 0.000000 6 C 1.478133 2.501779 2.161254 2.796539 3.469285 7 C 2.501779 3.055073 3.394496 2.858541 4.124392 8 H 2.161254 3.394496 2.378113 3.834635 4.249926 9 H 3.469285 4.124392 4.249926 3.904367 5.191193 10 H 2.796539 2.858541 3.834635 2.297652 3.904367 6 7 8 9 10 6 C 0.000000 7 C 1.320264 0.000000 8 H 1.075105 2.063321 0.000000 9 H 2.088700 1.072910 2.390948 0.000000 10 H 2.103424 1.073200 3.039794 1.821133 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 0.739066 0.559839 -0.000002 2 6 0 1.527537 -0.499128 0.000001 3 1 0 1.189057 1.536241 -0.000007 4 1 0 1.148826 -1.503287 0.000008 5 1 0 2.595596 -0.397222 -0.000003 6 6 0 -0.739066 0.559839 0.000003 7 6 0 -1.527537 -0.499128 -0.000002 8 1 0 -1.189057 1.536241 0.000011 9 1 0 -2.595596 -0.397222 0.000002 10 1 0 -1.148826 -1.503287 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8573971 5.7299297 4.5398146 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4845460717 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.44D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\CIS BUTADIENE HF OPT_ALIX.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=1534391. 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(RHF) = -154.053943045 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0021 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 -0.000391773 -0.000103090 -0.000000012 2 6 0.000046068 0.000124449 -0.000000022 3 1 0.000074709 -0.000058021 0.000000048 4 1 -0.000001159 0.000030120 -0.000000005 5 1 0.000138736 0.000006542 0.000000001 6 6 0.000391773 -0.000103090 -0.000000059 7 6 -0.000046068 0.000124449 0.000000062 8 1 -0.000074709 -0.000058021 -0.000000008 9 1 -0.000138736 0.000006542 -0.000000015 10 1 0.000001159 0.000030120 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391773 RMS 0.000118566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238900 RMS 0.000077878 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= -4.16D-06 DEPred=-4.41D-06 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 5.19D-03 DXNew= 8.4853D-01 1.5557D-02 Trust test= 9.42D-01 RLast= 5.19D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01435 0.02217 0.02217 0.02949 0.02949 Eigenvalues --- 0.02949 0.02949 0.14510 0.15979 0.16000 Eigenvalues --- 0.16000 0.16000 0.16578 0.22000 0.22409 Eigenvalues --- 0.33080 0.33300 0.33919 0.33941 0.33987 Eigenvalues --- 0.37047 0.39710 0.58342 0.66021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.92621712D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94663 0.05337 Iteration 1 RMS(Cart)= 0.00034288 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49494 -0.00024 -0.00005 -0.00030 -0.00034 2.49459 R2 2.03165 -0.00008 -0.00005 -0.00017 -0.00021 2.03144 R3 2.79327 0.00013 -0.00019 0.00073 0.00054 2.79381 R4 2.02805 -0.00003 -0.00001 -0.00007 -0.00008 2.02797 R5 2.02751 -0.00014 -0.00009 -0.00022 -0.00031 2.02719 R6 2.49494 -0.00024 -0.00005 -0.00030 -0.00034 2.49459 R7 2.03165 -0.00008 -0.00005 -0.00017 -0.00021 2.03144 R8 2.02751 -0.00014 -0.00009 -0.00022 -0.00031 2.02719 R9 2.02805 -0.00003 -0.00001 -0.00007 -0.00008 2.02797 A1 2.06973 0.00007 -0.00002 0.00046 0.00044 2.07016 A2 2.21081 -0.00004 0.00001 -0.00025 -0.00024 2.21057 A3 2.00265 -0.00002 0.00001 -0.00021 -0.00020 2.00245 A4 2.14093 0.00000 0.00007 -0.00015 -0.00008 2.14085 A5 2.11569 -0.00002 -0.00003 -0.00009 -0.00011 2.11557 A6 2.02657 0.00002 -0.00004 0.00023 0.00019 2.02676 A7 2.21081 -0.00004 0.00001 -0.00025 -0.00024 2.21057 A8 2.00265 -0.00002 0.00001 -0.00021 -0.00020 2.00245 A9 2.06973 0.00007 -0.00002 0.00046 0.00044 2.07016 A10 2.11569 -0.00002 -0.00003 -0.00009 -0.00011 2.11557 A11 2.14093 0.00000 0.00007 -0.00015 -0.00008 2.14085 A12 2.02657 0.00002 -0.00004 0.00023 0.00019 2.02676 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 0.00000 0.00000 -0.00002 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.000239 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000995 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-2.308366D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3203 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0751 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.4781 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0732 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0729 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.3203 -DE/DX = -0.0002 ! ! R7 R(6,8) 1.0751 -DE/DX = -0.0001 ! ! R8 R(7,9) 1.0729 -DE/DX = -0.0001 ! ! R9 R(7,10) 1.0732 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.5865 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 126.6701 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.7434 -DE/DX = 0.0 ! ! A4 A(1,2,4) 122.6663 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.2199 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.1138 -DE/DX = 0.0 ! ! A7 A(1,6,7) 126.6701 -DE/DX = 0.0 ! ! A8 A(1,6,8) 114.7434 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.5865 -DE/DX = 0.0001 ! ! A10 A(6,7,9) 121.2199 -DE/DX = 0.0 ! ! A11 A(6,7,10) 122.6663 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.1138 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 179.9999 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -0.0001 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -0.0007 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 179.9993 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 179.9994 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -0.0006 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) 180.0 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) -0.0001 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739066 0.555415 0.000000 2 6 0 -1.527537 -0.503552 -0.000003 3 1 0 -1.189057 1.531816 0.000005 4 1 0 -1.148826 -1.507712 -0.000011 5 1 0 -2.595596 -0.401646 0.000001 6 6 0 0.739066 0.555415 -0.000005 7 6 0 1.527537 -0.503552 0.000000 8 1 0 1.189057 1.531816 -0.000013 9 1 0 2.595596 -0.401646 -0.000004 10 1 0 1.148826 -1.507712 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320264 0.000000 3 H 1.075105 2.063321 0.000000 4 H 2.103424 1.073200 3.039794 0.000000 5 H 2.088700 1.072910 2.390948 1.821133 0.000000 6 C 1.478133 2.501779 2.161254 2.796539 3.469285 7 C 2.501779 3.055073 3.394496 2.858541 4.124392 8 H 2.161254 3.394496 2.378113 3.834635 4.249926 9 H 3.469285 4.124392 4.249926 3.904367 5.191193 10 H 2.796539 2.858541 3.834635 2.297652 3.904367 6 7 8 9 10 6 C 0.000000 7 C 1.320264 0.000000 8 H 1.075105 2.063321 0.000000 9 H 2.088700 1.072910 2.390948 0.000000 10 H 2.103424 1.073200 3.039794 1.821133 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 0.739066 0.559839 -0.000002 2 6 0 1.527537 -0.499128 0.000001 3 1 0 1.189057 1.536241 -0.000007 4 1 0 1.148826 -1.503287 0.000008 5 1 0 2.595596 -0.397222 -0.000003 6 6 0 -0.739066 0.559839 0.000003 7 6 0 -1.527537 -0.499128 -0.000002 8 1 0 -1.189057 1.536241 0.000011 9 1 0 -2.595596 -0.397222 0.000002 10 1 0 -1.148826 -1.503287 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8573971 5.7299297 4.5398146 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17786 -11.17734 -11.16577 -11.16569 -1.09055 Alpha occ. eigenvalues -- -1.00010 -0.84109 -0.72717 -0.67649 -0.61702 Alpha occ. eigenvalues -- -0.58712 -0.51509 -0.48961 -0.44450 -0.32529 Alpha virt. eigenvalues -- 0.12353 0.27041 0.28341 0.28714 0.33423 Alpha virt. eigenvalues -- 0.38224 0.38742 0.40185 0.51428 0.57174 Alpha virt. eigenvalues -- 0.66832 0.83509 0.90949 0.96426 0.97100 Alpha virt. eigenvalues -- 1.03804 1.08821 1.10713 1.12648 1.13212 Alpha virt. eigenvalues -- 1.14084 1.31368 1.32303 1.38034 1.40594 Alpha virt. eigenvalues -- 1.44606 1.49699 1.60655 1.68676 1.69146 Alpha virt. eigenvalues -- 1.83645 1.97911 2.22940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209103 0.541607 0.401719 -0.052806 -0.050319 0.319295 2 C 0.541607 5.193058 -0.040401 0.398266 0.396502 -0.080295 3 H 0.401719 -0.040401 0.447007 0.002143 -0.002513 -0.038502 4 H -0.052806 0.398266 0.002143 0.460365 -0.021441 -0.001495 5 H -0.050319 0.396502 -0.002513 -0.021441 0.457782 0.002444 6 C 0.319295 -0.080295 -0.038502 -0.001495 0.002444 5.209103 7 C -0.080295 -0.003569 0.001917 0.000689 -0.000039 0.541607 8 H -0.038502 0.001917 -0.000479 0.000058 -0.000040 0.401719 9 H 0.002444 -0.000039 -0.000040 -0.000031 0.000000 -0.050319 10 H -0.001495 0.000689 0.000058 0.002512 -0.000031 -0.052806 7 8 9 10 1 C -0.080295 -0.038502 0.002444 -0.001495 2 C -0.003569 0.001917 -0.000039 0.000689 3 H 0.001917 -0.000479 -0.000040 0.000058 4 H 0.000689 0.000058 -0.000031 0.002512 5 H -0.000039 -0.000040 0.000000 -0.000031 6 C 0.541607 0.401719 -0.050319 -0.052806 7 C 5.193058 -0.040401 0.396502 0.398266 8 H -0.040401 0.447007 -0.002513 0.002143 9 H 0.396502 -0.002513 0.457782 -0.021441 10 H 0.398266 0.002143 -0.021441 0.460365 Mulliken charges: 1 1 C -0.250750 2 C -0.407736 3 H 0.229092 4 H 0.211739 5 H 0.217655 6 C -0.250750 7 C -0.407736 8 H 0.229092 9 H 0.217655 10 H 0.211739 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021659 2 C 0.021659 6 C -0.021659 7 C 0.021659 Electronic spatial extent (au): = 304.8178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0338 Z= 0.0000 Tot= 0.0338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9045 YY= -22.5263 ZZ= -29.2835 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0002 YY= 2.3785 ZZ= -4.3788 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2866 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.2975 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0269 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.2882 YYYY= -89.2251 ZZZZ= -30.8493 XXXY= 0.0000 XXXZ= -0.0002 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.6255 XXZZ= -59.8921 YYZZ= -23.0602 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.054845460717D+02 E-N=-5.688060458789D+02 KE= 1.537304675526D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|3-21G|C4H6|AAC211|24-Oct-2013| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.739 066334,0.5554145895,-0.0000003735|C,-1.5275365618,-0.5035521141,-0.000 0034434|H,-1.1890566264,1.5318163451,0.0000050838|H,-1.1488261949,-1.5 077115779,-0.0000105815|H,-2.5955962546,-0.4016462426,0.000000636|C,0. 739066334,0.5554145895,-0.0000048981|C,1.5275365618,-0.5035521141,0.00 00002207|H,1.1890566264,1.5318163451,-0.0000131064|H,2.5955962546,-0.4 016462426,-0.0000042078|H,1.1488261949,-1.5077115779,0.0000096704||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-154.053943|RMSD=5.291e-009|RMSF=1. 186e-004|Dipole=0.,0.0133107,-0.0000002|Quadrupole=1.4871249,1.7683688 ,-3.2554937,0.,-0.0000134,-0.0000061|PG=C01 [X(C4H6)]||@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 13:36:27 2013.