Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4536. 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. 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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 02-Dec-2013 ****************************************** %chk=H:\Comp Phys\Diels Alder\Ethene\DW_ETH_OPT.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; ---------- Ethene opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.96489 0.78275 0. C -0.63898 0.78275 0. H -2.55848 1.70679 0. H -2.55851 -0.14127 -0.00002 H -0.04539 -0.14129 -0.00002 H -0.04536 1.70676 0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.718 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9988 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0016 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0002 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.964894 0.782748 0.000000 2 6 0 -0.638978 0.782748 0.000000 3 1 0 -2.558479 1.706786 0.000000 4 1 0 -2.558510 -0.141266 -0.000022 5 1 0 -0.045393 -0.141290 -0.000019 6 1 0 -0.045362 1.706762 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 H 2.130353 1.098263 2.513117 3.119474 1.848052 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.662958 0.000000 -0.000001 2 6 0 0.662958 0.000000 -0.000001 3 1 0 -1.256543 -0.924038 -0.000001 4 1 0 -1.256574 0.924014 0.000021 5 1 0 1.256543 0.924038 0.000018 6 1 0 1.256574 -0.924014 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8262404 29.8802187 24.8276164 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2263272448 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 7.61D-03 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 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=1158825. 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) = -78.5870250285 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0111 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18654 -10.18562 -0.75441 -0.57582 -0.46027 Alpha occ. eigenvalues -- -0.41971 -0.34892 -0.26787 Alpha virt. eigenvalues -- 0.01952 0.12176 0.13484 0.15277 0.24296 Alpha virt. eigenvalues -- 0.33615 0.48015 0.54715 0.56662 0.63686 Alpha virt. eigenvalues -- 0.65915 0.70051 0.83919 0.86473 0.92647 Alpha virt. eigenvalues -- 0.93491 1.10735 1.19666 1.46348 1.54523 Alpha virt. eigenvalues -- 1.83692 1.87698 1.97792 2.08826 2.26475 Alpha virt. eigenvalues -- 2.39044 2.70964 2.71092 4.09454 4.24094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.913483 0.688614 0.375699 0.375699 -0.034781 -0.034780 2 C 0.688614 4.913483 -0.034781 -0.034780 0.375699 0.375699 3 H 0.375699 -0.034781 0.565052 -0.044472 0.004935 -0.008399 4 H 0.375699 -0.034780 -0.044472 0.565047 -0.008399 0.004935 5 H -0.034781 0.375699 0.004935 -0.008399 0.565052 -0.044472 6 H -0.034780 0.375699 -0.008399 0.004935 -0.044472 0.565047 Mulliken charges: 1 1 C -0.283934 2 C -0.283934 3 H 0.141966 4 H 0.141969 5 H 0.141966 6 H 0.141969 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 82.7210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9167 YY= -12.2126 ZZ= -15.0602 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1464 YY= 0.8505 ZZ= -1.9970 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.0946 YYYY= -26.5375 ZZZZ= -15.6016 XXXY= -0.0003 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -13.3565 XXZZ= -14.7375 YYZZ= -7.5814 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.322632724479D+01 E-N=-2.478023700354D+02 KE= 7.772500094780D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014812626 0.000006561 -0.000001682 2 6 0.014812626 -0.000006561 0.000000709 3 1 0.005521584 -0.004580258 0.000001008 4 1 0.005523053 0.004577657 0.000000173 5 1 -0.005521584 0.004580258 0.000000478 6 1 -0.005523053 -0.004577657 -0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.014812626 RMS 0.005984607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006837923 RMS 0.003901005 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60481 R2 0.00000 0.33875 R3 0.00000 0.00000 0.33875 R4 0.00000 0.00000 0.00000 0.33875 R5 0.00000 0.00000 0.00000 0.00000 0.33875 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 ITU= 0 Eigenvalues --- 0.03069 0.03069 0.03069 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.60481 RFO step: Lambda=-7.42695416D-04 EMin= 3.06874503D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01291650 RMS(Int)= 0.00009306 Iteration 2 RMS(Cart)= 0.00010459 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00377 0.00000 0.00622 0.00622 2.51184 R2 2.07542 -0.00684 0.00000 -0.02014 -0.02014 2.05528 R3 2.07542 -0.00684 0.00000 -0.02014 -0.02014 2.05528 R4 2.07542 -0.00684 0.00000 -0.02014 -0.02014 2.05528 R5 2.07542 -0.00684 0.00000 -0.02014 -0.02014 2.05528 A1 2.14180 -0.00150 0.00000 -0.00933 -0.00933 2.13247 A2 2.14183 -0.00150 0.00000 -0.00936 -0.00936 2.13247 A3 1.99956 0.00300 0.00000 0.01869 0.01869 2.01825 A4 2.14180 -0.00150 0.00000 -0.00933 -0.00933 2.13247 A5 2.14183 -0.00150 0.00000 -0.00936 -0.00936 2.13247 A6 1.99956 0.00300 0.00000 0.01869 0.01869 2.01825 D1 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D2 0.00003 0.00000 0.00000 -0.00003 -0.00003 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 Item Value Threshold Converged? Maximum Force 0.006838 0.000450 NO RMS Force 0.003901 0.000300 NO Maximum Displacement 0.023991 0.001800 NO RMS Displacement 0.012900 0.001200 NO Predicted change in Energy=-3.723565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.966540 0.782754 -0.000007 2 6 0 -0.637331 0.782741 0.000000 3 1 0 -2.545793 1.703274 0.000009 4 1 0 -2.545814 -0.137751 -0.000025 5 1 0 -0.058078 -0.137779 -0.000012 6 1 0 -0.058057 1.703246 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329209 0.000000 3 H 1.087608 2.118869 0.000000 4 H 1.087607 2.118871 1.841025 0.000000 5 H 2.118869 1.087608 3.094866 2.487736 0.000000 6 H 2.118871 1.087607 2.487736 3.094868 1.841025 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.664604 0.000000 0.000004 2 6 0 0.664604 0.000000 -0.000003 3 1 0 -1.243866 -0.920514 -0.000012 4 1 0 -1.243869 0.920511 0.000022 5 1 0 1.243866 0.920514 0.000009 6 1 0 1.243869 -0.920511 -0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 147.9491849 30.0141370 24.9521477 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3455140374 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 7.63D-03 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Ethene\DW_ETH_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000003 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=1158825. 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) = -78.5874359270 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0105 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 -0.002874470 0.000001323 0.000000221 2 6 0.002874470 -0.000001323 0.000000190 3 1 0.000725751 0.000508766 -0.000000122 4 1 0.000725605 -0.000509574 -0.000000093 5 1 -0.000725750 -0.000508766 -0.000000133 6 1 -0.000725605 0.000509574 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874470 RMS 0.001045323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001423114 RMS 0.000655652 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.11D-04 DEPred=-3.72D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-02 DXNew= 5.0454D-01 1.5615D-01 Trust test= 1.10D+00 RLast= 5.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59390 R2 0.01056 0.34665 R3 0.01056 0.00791 0.34666 R4 0.01056 0.00790 0.00791 0.34665 R5 0.01056 0.00791 0.00791 0.00791 0.34666 A1 0.00445 -0.00457 -0.00456 -0.00457 -0.00456 A2 0.00446 -0.00457 -0.00456 -0.00457 -0.00456 A3 -0.00892 0.00913 0.00913 0.00913 0.00913 A4 0.00445 -0.00457 -0.00456 -0.00457 -0.00456 A5 0.00446 -0.00457 -0.00456 -0.00457 -0.00456 A6 -0.00892 0.00913 0.00913 0.00913 0.00913 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15818 A2 -0.00182 0.15818 A3 0.00364 0.00364 0.15272 A4 -0.00182 -0.00182 0.00364 0.15818 A5 -0.00182 -0.00182 0.00364 -0.00182 0.15818 A6 0.00364 0.00364 -0.00728 0.00364 0.00364 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15272 D1 0.00000 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03069 0.03069 0.03069 0.13321 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.37300 0.59622 RFO step: Lambda=-2.87301780D-05 EMin= 3.06874501D-02 Quartic linear search produced a step of 0.10642. Iteration 1 RMS(Cart)= 0.00419659 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00001082 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 2.51184 0.00142 0.00066 0.00217 0.00284 2.51468 R2 2.05528 0.00004 -0.00214 0.00156 -0.00059 2.05469 R3 2.05528 0.00004 -0.00214 0.00156 -0.00058 2.05469 R4 2.05528 0.00004 -0.00214 0.00156 -0.00059 2.05469 R5 2.05528 0.00004 -0.00214 0.00156 -0.00058 2.05469 A1 2.13247 -0.00061 -0.00099 -0.00351 -0.00450 2.12796 A2 2.13247 -0.00061 -0.00100 -0.00351 -0.00451 2.12796 A3 2.01825 0.00121 0.00199 0.00703 0.00901 2.02726 A4 2.13247 -0.00061 -0.00099 -0.00351 -0.00450 2.12796 A5 2.13247 -0.00061 -0.00100 -0.00351 -0.00451 2.12796 A6 2.01825 0.00121 0.00199 0.00703 0.00901 2.02726 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 Item Value Threshold Converged? Maximum Force 0.001423 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.006744 0.001800 NO RMS Displacement 0.004195 0.001200 NO Predicted change in Energy=-1.858897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.967290 0.782755 -0.000005 2 6 0 -0.636581 0.782740 0.000002 3 1 0 -2.542225 1.705612 0.000008 4 1 0 -2.542245 -0.140089 -0.000026 5 1 0 -0.061646 -0.140117 -0.000013 6 1 0 -0.061626 1.705585 0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330710 0.000000 3 H 1.087297 2.117350 0.000000 4 H 1.087297 2.117350 1.845702 0.000000 5 H 2.117350 1.087297 3.091923 2.480599 0.000000 6 H 2.117350 1.087297 2.480599 3.091922 1.845702 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.665355 0.000000 0.000003 2 6 0 0.665355 0.000000 -0.000004 3 1 0 -1.240300 -0.922851 -0.000010 4 1 0 -1.240299 0.922851 0.000024 5 1 0 1.240300 0.922851 0.000011 6 1 0 1.240299 -0.922851 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 147.2004269 30.0351594 24.9452628 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3370781871 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 7.64D-03 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Ethene\DW_ETH_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1158825. 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) = -78.5874574564 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0105 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 -0.000290341 -0.000000130 -0.000000128 2 6 0.000290338 0.000000130 -0.000000139 3 1 0.000062278 0.000218152 0.000000069 4 1 0.000062254 -0.000218096 0.000000060 5 1 -0.000062277 -0.000218153 0.000000063 6 1 -0.000062253 0.000218097 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290341 RMS 0.000144225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230385 RMS 0.000136478 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.15D-05 DEPred=-1.86D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 5.0454D-01 4.7737D-02 Trust test= 1.16D+00 RLast= 1.59D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59042 R2 0.00327 0.34995 R3 0.00327 0.01120 0.34995 R4 0.00327 0.01120 0.01120 0.34995 R5 0.00327 0.01120 0.01120 0.01120 0.34995 A1 0.00757 -0.00200 -0.00200 -0.00200 -0.00200 A2 0.00757 -0.00199 -0.00199 -0.00199 -0.00199 A3 -0.01514 0.00399 0.00399 0.00399 0.00399 A4 0.00757 -0.00200 -0.00200 -0.00200 -0.00200 A5 0.00757 -0.00199 -0.00199 -0.00199 -0.00199 A6 -0.01514 0.00399 0.00399 0.00399 0.00399 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15624 A2 -0.00377 0.15623 A3 0.00753 0.00753 0.14494 A4 -0.00376 -0.00377 0.00753 0.15624 A5 -0.00377 -0.00377 0.00753 -0.00377 0.15623 A6 0.00753 0.00753 -0.01506 0.00753 0.00753 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.14494 D1 0.00000 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 ITU= 1 1 0 Eigenvalues --- 0.03069 0.03069 0.03069 0.11264 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.38414 0.59202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.52563552D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20871 -0.20871 Iteration 1 RMS(Cart)= 0.00100576 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51468 0.00017 0.00059 -0.00016 0.00043 2.51511 R2 2.05469 0.00015 -0.00012 0.00045 0.00033 2.05502 R3 2.05469 0.00015 -0.00012 0.00045 0.00033 2.05502 R4 2.05469 0.00015 -0.00012 0.00045 0.00033 2.05502 R5 2.05469 0.00015 -0.00012 0.00045 0.00033 2.05502 A1 2.12796 -0.00012 -0.00094 -0.00007 -0.00101 2.12695 A2 2.12796 -0.00012 -0.00094 -0.00007 -0.00101 2.12695 A3 2.02726 0.00023 0.00188 0.00014 0.00202 2.02928 A4 2.12796 -0.00012 -0.00094 -0.00007 -0.00101 2.12695 A5 2.12796 -0.00012 -0.00094 -0.00007 -0.00101 2.12695 A6 2.02726 0.00023 0.00188 0.00014 0.00202 2.02928 D1 -3.14159 0.00000 0.00000 -0.00001 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 0.00001 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.001375 0.001800 YES RMS Displacement 0.001006 0.001200 YES Predicted change in Energy=-8.331632D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3307 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0873 -DE/DX = 0.0002 ! ! R4 R(2,5) 1.0873 -DE/DX = 0.0002 ! ! R5 R(2,6) 1.0873 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 121.9233 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 121.9233 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 116.1534 -DE/DX = 0.0002 ! ! A4 A(1,2,5) 121.9233 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 121.9233 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 116.1534 -DE/DX = 0.0002 ! ! D1 D(3,1,2,5) 180.0001 -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) -180.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.967290 0.782755 -0.000005 2 6 0 -0.636581 0.782740 0.000002 3 1 0 -2.542225 1.705612 0.000008 4 1 0 -2.542245 -0.140089 -0.000026 5 1 0 -0.061646 -0.140117 -0.000013 6 1 0 -0.061626 1.705585 0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330710 0.000000 3 H 1.087297 2.117350 0.000000 4 H 1.087297 2.117350 1.845702 0.000000 5 H 2.117350 1.087297 3.091923 2.480599 0.000000 6 H 2.117350 1.087297 2.480599 3.091922 1.845702 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.665355 0.000000 0.000003 2 6 0 0.665355 0.000000 -0.000004 3 1 0 -1.240300 -0.922851 -0.000010 4 1 0 -1.240299 0.922851 0.000024 5 1 0 1.240300 0.922851 0.000011 6 1 0 1.240299 -0.922851 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 147.2004269 30.0351594 24.9452628 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18424 -10.18335 -0.75478 -0.57750 -0.46454 Alpha occ. eigenvalues -- -0.41669 -0.35310 -0.26667 Alpha virt. eigenvalues -- 0.01881 0.12256 0.14023 0.15756 0.24412 Alpha virt. eigenvalues -- 0.33263 0.48036 0.54844 0.56813 0.63728 Alpha virt. eigenvalues -- 0.65547 0.69906 0.84752 0.87228 0.93210 Alpha virt. eigenvalues -- 0.94147 1.10576 1.21452 1.46273 1.54514 Alpha virt. eigenvalues -- 1.83301 1.89013 1.98849 2.08811 2.28492 Alpha virt. eigenvalues -- 2.38639 2.70330 2.70552 4.09706 4.24638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.913940 0.687343 0.377544 0.377544 -0.035440 -0.035440 2 C 0.687343 4.913940 -0.035440 -0.035440 0.377544 0.377544 3 H 0.377544 -0.035440 0.562429 -0.043701 0.005142 -0.008721 4 H 0.377544 -0.035440 -0.043701 0.562429 -0.008721 0.005142 5 H -0.035440 0.377544 0.005142 -0.008721 0.562429 -0.043701 6 H -0.035440 0.377544 -0.008721 0.005142 -0.043701 0.562429 Mulliken charges: 1 1 C -0.285492 2 C -0.285492 3 H 0.142746 4 H 0.142746 5 H 0.142746 6 H 0.142746 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 82.2117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9890 YY= -12.1241 ZZ= -15.0296 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0586 YY= 0.9234 ZZ= -1.9820 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.7108 YYYY= -26.1667 ZZZZ= -15.5752 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -13.2627 XXZZ= -14.5842 YYZZ= -7.5180 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333707818713D+01 E-N=-2.480604179655D+02 KE= 7.777153033742D+01 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RB3LYP|6-31G(d)|C2H4|DAW11|02-Dec- 2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Ethene opt||0,1|C,-1.9 672903839,0.7827550995,-0.0000051328|C,-0.6365808765,0.7827400805,0.00 00016463|H,-2.5422248269,1.7056121759,0.0000075948|H,-2.5422450911,-0. 1400894361,-0.0000258829|H,-0.0616464329,-0.140116996,-0.0000133311|H, -0.0616261687,1.7055846163,0.0000201059||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-78.5874575|RMSD=3.288e-009|RMSF=1.442e-004|Dipole=0.,0.,-0.0 000012|Quadrupole=0.7870332,0.6865536,-1.4735868,-0.0000022,0.0000114, 0.0000392|PG=C01 [X(C2H4)]||@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 14:28:26 2013.