Entering Link 1 = C:\G09W\l1.exe PID= 6652. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 13-Feb-2014 ****************************************** %chk=F:\CompPHYS\Diels-Alder\Ethene\JG_Ethene_DFT_631Gd_OPT.chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=co nver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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 -1.30081 -0.0813 0. C 0.0251 -0.0813 0. H -1.8944 0.84274 0. H -1.89443 -1.00531 -0.00002 H 0.61869 -1.00534 -0.00002 H 0.61872 0.84271 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 -1.300813 -0.081301 0.000000 2 6 0 0.025103 -0.081301 0.000000 3 1 0 -1.894398 0.842737 0.000000 4 1 0 -1.894429 -1.005315 -0.000022 5 1 0 0.618688 -1.005339 -0.000019 6 1 0 0.618719 0.842713 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 0.000000 2 6 0 0.662958 0.000000 0.000000 3 1 0 -1.256543 -0.924038 0.000000 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 basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 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= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1287369. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5870250112 A.U. after 9 cycles Convg = 0.5649D-09 -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 0.48014 0.54714 0.56662 0.63686 Alpha virt. eigenvalues -- 0.65915 0.70051 0.83919 0.86473 0.92647 Alpha virt. eigenvalues -- 0.93491 1.10735 1.19667 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 4.09453 4.24093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.913483 0.688616 0.375699 0.375699 -0.034781 -0.034779 2 C 0.688616 4.913483 -0.034781 -0.034779 0.375699 0.375699 3 H 0.375699 -0.034781 0.565050 -0.044471 0.004935 -0.008398 4 H 0.375699 -0.034779 -0.044471 0.565046 -0.008398 0.004935 5 H -0.034781 0.375699 0.004935 -0.008398 0.565050 -0.044471 6 H -0.034779 0.375699 -0.008398 0.004935 -0.044471 0.565046 Mulliken atomic charges: 1 1 C -0.283936 2 C -0.283936 3 H 0.141967 4 H 0.141970 5 H 0.141967 6 H 0.141970 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 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= 0.8506 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= -67.0945 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= -13.3564 XXZZ= -14.7375 YYZZ= -7.5814 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.322632724483D+01 E-N=-2.478023665745D+02 KE= 7.772500078085D+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 -0.014822561 0.000006231 -0.000001629 2 6 0.014822561 -0.000006231 0.000000838 3 1 0.005522885 -0.004581736 0.000000995 4 1 0.005524431 0.004579370 0.000000118 5 1 -0.005522885 0.004581736 0.000000442 6 1 -0.005524431 -0.004579370 -0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.014822561 RMS 0.005987885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006839870 RMS 0.003902495 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=-7.43158563D-04 EMin= 3.06874503D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01291683 RMS(Int)= 0.00009310 Iteration 2 RMS(Cart)= 0.00010463 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 0.00378 0.00000 0.00623 0.00623 2.51185 R2 2.07542 -0.00684 0.00000 -0.02015 -0.02015 2.05528 R3 2.07542 -0.00684 0.00000 -0.02014 -0.02014 2.05527 R4 2.07542 -0.00684 0.00000 -0.02015 -0.02015 2.05528 R5 2.07542 -0.00684 0.00000 -0.02014 -0.02014 2.05527 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 0.006840 0.000015 NO RMS Force 0.003902 0.000010 NO Maximum Displacement 0.023990 0.000060 NO RMS Displacement 0.012900 0.000040 NO Predicted change in Energy=-3.725892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302463 -0.081294 -0.000007 2 6 0 0.026753 -0.081307 0.000000 3 1 0 -1.881713 0.839224 0.000008 4 1 0 -1.881734 -1.001798 -0.000026 5 1 0 0.606003 -1.001825 -0.000012 6 1 0 0.606024 0.839196 0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329215 0.000000 3 H 1.087605 2.118871 0.000000 4 H 1.087603 2.118873 1.841021 0.000000 5 H 2.118871 1.087605 3.094865 2.487737 0.000000 6 H 2.118873 1.087603 2.487737 3.094866 1.841021 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 0.664608 0.000000 -0.000004 2 6 0 -0.664608 0.000000 0.000003 3 1 0 1.243867 -0.920512 0.000011 4 1 0 1.243870 0.920509 -0.000022 5 1 0 -1.243867 0.920512 -0.000009 6 1 0 -1.243870 -0.920509 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 147.9498502 30.0139489 24.9520367 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3454748121 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1287369. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5874362813 A.U. after 10 cycles Convg = 0.9355D-09 -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 -0.002878900 0.000001280 0.000000184 2 6 0.002878901 -0.000001280 0.000000151 3 1 0.000727466 0.000506901 -0.000000105 4 1 0.000727314 -0.000507690 -0.000000071 5 1 -0.000727466 -0.000506901 -0.000000114 6 1 -0.000727314 0.000507690 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.002878901 RMS 0.001046739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001424121 RMS 0.000655981 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=-3.73D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 5.21D-02 DXNew= 5.0454D-01 1.5619D-01 Trust test= 1.10D+00 RLast= 5.21D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59388 R2 0.01056 0.34662 R3 0.01056 0.00788 0.34663 R4 0.01056 0.00787 0.00788 0.34662 R5 0.01056 0.00788 0.00789 0.00788 0.34663 A1 0.00446 -0.00457 -0.00457 -0.00457 -0.00457 A2 0.00447 -0.00457 -0.00457 -0.00457 -0.00457 A3 -0.00893 0.00914 0.00913 0.00914 0.00913 A4 0.00446 -0.00457 -0.00457 -0.00457 -0.00457 A5 0.00447 -0.00457 -0.00457 -0.00457 -0.00457 A6 -0.00893 0.00914 0.00913 0.00914 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 --- 0.37290 0.59620 RFO step: Lambda=-2.87246674D-05 EMin= 3.06874501D-02 Quartic linear search produced a step of 0.10676. Iteration 1 RMS(Cart)= 0.00419903 RMS(Int)= 0.00001085 Iteration 2 RMS(Cart)= 0.00001084 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 2.51185 0.00142 0.00067 0.00217 0.00284 2.51469 R2 2.05528 0.00004 -0.00215 0.00156 -0.00059 2.05468 R3 2.05527 0.00004 -0.00215 0.00156 -0.00059 2.05468 R4 2.05528 0.00004 -0.00215 0.00156 -0.00059 2.05468 R5 2.05527 0.00004 -0.00215 0.00156 -0.00059 2.05468 A1 2.13247 -0.00061 -0.00100 -0.00351 -0.00451 2.12796 A2 2.13247 -0.00061 -0.00100 -0.00351 -0.00451 2.12796 A3 2.01825 0.00121 0.00200 0.00702 0.00902 2.02727 A4 2.13247 -0.00061 -0.00100 -0.00351 -0.00451 2.12796 A5 2.13247 -0.00061 -0.00100 -0.00351 -0.00451 2.12796 A6 2.01825 0.00121 0.00200 0.00702 0.00902 2.02727 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 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001424 0.000015 NO RMS Force 0.000656 0.000010 NO Maximum Displacement 0.006752 0.000060 NO RMS Displacement 0.004198 0.000040 NO Predicted change in Energy=-1.861532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303214 -0.081293 -0.000006 2 6 0 0.027504 -0.081308 0.000001 3 1 0 -1.878141 0.841560 0.000007 4 1 0 -1.878161 -1.004134 -0.000026 5 1 0 0.602431 -1.004162 -0.000013 6 1 0 0.602451 0.841532 0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330717 0.000000 3 H 1.087290 2.117349 0.000000 4 H 1.087290 2.117349 1.845694 0.000000 5 H 2.117349 1.087290 3.091912 2.480591 0.000000 6 H 2.117349 1.087290 2.480591 3.091912 1.845694 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 0.665359 0.000000 0.000003 2 6 0 -0.665359 0.000000 -0.000004 3 1 0 1.240296 0.922847 -0.000009 4 1 0 1.240295 -0.922847 0.000024 5 1 0 -1.240296 -0.922847 0.000011 6 1 0 -1.240295 0.922847 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 147.2016220 30.0349994 24.9451868 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3370789484 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1287369. SCF Done: E(RB3LYP) = -78.5874578403 A.U. after 10 cycles Convg = 0.1476D-09 -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 -0.000290856 -0.000000125 -0.000000103 2 6 0.000290856 0.000000125 -0.000000115 3 1 0.000062443 0.000218379 0.000000056 4 1 0.000062418 -0.000218327 0.000000050 5 1 -0.000062444 -0.000218379 0.000000052 6 1 -0.000062418 0.000218327 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290856 RMS 0.000144433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000230740 RMS 0.000136645 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.16D-05 DEPred=-1.86D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 1.59D-02 DXNew= 5.0454D-01 4.7771D-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 0.59040 R2 0.00327 0.34995 R3 0.00326 0.01121 0.34996 R4 0.00327 0.01121 0.01121 0.34995 R5 0.00326 0.01121 0.01121 0.01121 0.34996 A1 0.00758 -0.00200 -0.00200 -0.00200 -0.00200 A2 0.00758 -0.00200 -0.00199 -0.00200 -0.00199 A3 -0.01516 0.00400 0.00399 0.00400 0.00399 A4 0.00758 -0.00200 -0.00200 -0.00200 -0.00200 A5 0.00758 -0.00200 -0.00199 -0.00200 -0.00199 A6 -0.01516 0.00400 0.00399 0.00400 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 0.00754 0.14493 A4 -0.00376 -0.00377 0.00753 0.15624 A5 -0.00377 -0.00377 0.00754 -0.00377 0.15623 A6 0.00753 0.00754 -0.01507 0.00753 0.00754 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 0.14493 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 0.11261 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.38416 0.59200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.54342298D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20876 -0.20876 Iteration 1 RMS(Cart)= 0.00100745 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 (DIIS) (GDIIS) (Total) R1 2.51469 0.00017 0.00059 -0.00016 0.00043 2.51512 R2 2.05468 0.00015 -0.00012 0.00045 0.00033 2.05501 R3 2.05468 0.00015 -0.00012 0.00045 0.00033 2.05501 R4 2.05468 0.00015 -0.00012 0.00045 0.00033 2.05501 R5 2.05468 0.00015 -0.00012 0.00045 0.00033 2.05501 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 2.02727 0.00023 0.00188 0.00014 0.00202 2.02929 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 2.02727 0.00023 0.00188 0.00014 0.00202 2.02929 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 Item Value Threshold Converged? Maximum Force 0.000231 0.000015 NO RMS Force 0.000137 0.000010 NO Maximum Displacement 0.001377 0.000060 NO RMS Displacement 0.001007 0.000040 NO Predicted change in Energy=-8.356502D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303327 -0.081293 -0.000007 2 6 0 0.027617 -0.081308 0.000000 3 1 0 -1.877414 0.842289 0.000007 4 1 0 -1.877434 -1.004863 -0.000026 5 1 0 0.601704 -1.004891 -0.000013 6 1 0 0.601724 0.842261 0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330945 0.000000 3 H 1.087465 2.117115 0.000000 4 H 1.087465 2.117115 1.847152 0.000000 5 H 2.117115 1.087465 3.091617 2.479138 0.000000 6 H 2.117115 1.087465 2.479138 3.091617 1.847152 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 -0.665472 0.000000 -0.000004 2 6 0 0.665472 0.000000 0.000003 3 1 0 -1.239569 0.923576 0.000011 4 1 0 -1.239569 -0.923576 -0.000022 5 1 0 1.239569 -0.923576 -0.000009 6 1 0 1.239569 0.923576 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9693777 30.0414911 24.9429839 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3332500154 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1287369. SCF Done: E(RB3LYP) = -78.5874586866 A.U. after 10 cycles Convg = 0.5846D-09 -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 0.000002112 -0.000000058 0.000000095 2 6 -0.000002113 0.000000058 0.000000086 3 1 -0.000004843 0.000008959 -0.000000049 4 1 -0.000004851 -0.000008934 -0.000000044 5 1 0.000004843 -0.000008960 -0.000000046 6 1 0.000004851 0.000008934 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008960 RMS 0.000004848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010166 RMS 0.000005611 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.46D-07 DEPred=-8.36D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.59D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58811 R2 0.00443 0.34361 R3 0.00443 0.00487 0.34362 R4 0.00443 0.00486 0.00487 0.34361 R5 0.00443 0.00487 0.00488 0.00487 0.34362 A1 0.00825 -0.00181 -0.00181 -0.00181 -0.00181 A2 0.00825 -0.00181 -0.00181 -0.00181 -0.00181 A3 -0.01650 0.00362 0.00362 0.00362 0.00362 A4 0.00825 -0.00181 -0.00181 -0.00181 -0.00181 A5 0.00825 -0.00181 -0.00181 -0.00181 -0.00181 A6 -0.01650 0.00362 0.00362 0.00362 0.00362 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 -0.00376 0.15624 A3 0.00751 0.00751 0.14497 A4 -0.00376 -0.00376 0.00751 0.15624 A5 -0.00376 -0.00376 0.00751 -0.00376 0.15624 A6 0.00751 0.00751 -0.01503 0.00751 0.00751 D1 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.14497 D1 -0.00001 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00001 0.00000 0.00000 0.00000 0.03069 ITU= 0 1 1 0 Eigenvalues --- 0.03069 0.03069 0.03069 0.11251 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.35864 0.59011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05317 -0.06356 0.01039 Iteration 1 RMS(Cart)= 0.00001636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51512 0.00001 -0.00001 0.00002 0.00001 2.51513 R2 2.05501 0.00001 0.00002 0.00000 0.00003 2.05504 R3 2.05501 0.00001 0.00002 0.00000 0.00003 2.05504 R4 2.05501 0.00001 0.00002 0.00000 0.00003 2.05504 R5 2.05501 0.00001 0.00002 0.00000 0.00003 2.05504 A1 2.12695 0.00000 -0.00001 0.00000 0.00000 2.12695 A2 2.12695 0.00000 -0.00001 0.00000 0.00000 2.12695 A3 2.02929 0.00000 0.00001 -0.00001 0.00001 2.02929 A4 2.12695 0.00000 -0.00001 0.00000 0.00000 2.12695 A5 2.12695 0.00000 -0.00001 0.00000 0.00000 2.12695 A6 2.02929 0.00000 0.00001 -0.00001 0.00001 2.02929 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 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000027 0.000060 YES RMS Displacement 0.000016 0.000040 YES Predicted change in Energy=-6.237295D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8652 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8652 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2697 -DE/DX = 0.0 ! ! A4 A(1,2,5) 121.8652 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.8652 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.2697 -DE/DX = 0.0 ! ! 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 -1.303327 -0.081293 -0.000007 2 6 0 0.027617 -0.081308 0.000000 3 1 0 -1.877414 0.842289 0.000007 4 1 0 -1.877434 -1.004863 -0.000026 5 1 0 0.601704 -1.004891 -0.000013 6 1 0 0.601724 0.842261 0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330945 0.000000 3 H 1.087465 2.117115 0.000000 4 H 1.087465 2.117115 1.847152 0.000000 5 H 2.117115 1.087465 3.091617 2.479138 0.000000 6 H 2.117115 1.087465 2.479138 3.091617 1.847152 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 -0.665472 0.000000 -0.000004 2 6 0 0.665472 0.000000 0.000003 3 1 0 -1.239569 0.923576 0.000011 4 1 0 -1.239569 -0.923576 -0.000022 5 1 0 1.239569 -0.923576 -0.000009 6 1 0 1.239569 0.923576 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9693777 30.0414911 24.9429839 ********************************************************************** 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 -- -10.18427 -10.18338 -0.75474 -0.57734 -0.46467 Alpha occ. eigenvalues -- -0.41641 -0.35321 -0.26663 Alpha virt. eigenvalues -- 0.01879 0.12237 0.14025 0.15757 0.24406 Alpha virt. eigenvalues -- 0.33237 0.48035 0.54846 0.56855 0.63727 Alpha virt. eigenvalues -- 0.65523 0.69903 0.84750 0.87220 0.93172 Alpha virt. eigenvalues -- 0.94111 1.10573 1.21577 1.46273 1.54518 Alpha virt. eigenvalues -- 1.83289 1.89029 1.98792 2.08824 2.28543 Alpha virt. eigenvalues -- 2.38624 2.70148 2.70532 4.09689 4.24635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914254 0.687091 0.377545 0.377545 -0.035490 -0.035490 2 C 0.687091 4.914254 -0.035490 -0.035490 0.377545 0.377545 3 H 0.377545 -0.035490 0.562350 -0.043549 0.005144 -0.008729 4 H 0.377545 -0.035490 -0.043549 0.562350 -0.008729 0.005144 5 H -0.035490 0.377545 0.005144 -0.008729 0.562350 -0.043549 6 H -0.035490 0.377545 -0.008729 0.005144 -0.043549 0.562350 Mulliken atomic charges: 1 1 C -0.285457 2 C -0.285457 3 H 0.142729 4 H 0.142729 5 H 0.142729 6 H 0.142729 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 82.2146 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= -11.9972 YY= -12.1181 ZZ= -15.0313 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0517 YY= 0.9307 ZZ= -1.9824 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= -66.7279 YYYY= -26.1750 ZZZZ= -15.5784 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= -0.0001 XXYY= -13.2611 XXZZ= -14.5834 YYZZ= -7.5222 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333325001541D+01 E-N=-2.480520141615D+02 KE= 7.777013702491D+01 1|1|UNPC-JAKE-PC|FOpt|RB3LYP|6-31G(d)|C2H4|JAKE|13-Feb-2014|0||# opt=t ight freq b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=conver=9| |Title Card Required||0,1|C,-1.3033273198,-0.0812933553,-0.0000069704| C,0.0276173202,-0.0813082647,0.000000006|H,-1.8774137482,0.8422889045, 0.0000073536|H,-1.8774341938,-1.0048629433,-0.0000257127|H,0.601703748 ,-1.0048905244,-0.0000127264|H,0.6017241936,0.8422613232,0.0000202375| |Version=IA32W-G09RevB.01|State=1-A|HF=-78.5874587|RMSD=5.846e-010|RMS F=4.848e-006|Dipole=0.,0.,0.0000008|Quadrupole=0.7818924,0.6919734,-1. 4738658,-0.0000015,0.0000117,0.0000387|PG=C01 [X(C2H4)]||@ IF I AM NOT FOR MYSELF, WHO WILL BE? BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 21:40:55 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: F:\CompPHYS\Diels-Alder\Ethene\JG_Ethene_DFT_631Gd_OPT.chk Charge = 0 Multiplicity = 1 C,0,-1.3033273198,-0.0812933553,-0.0000069704 C,0,0.0276173202,-0.0813082647,0.000000006 H,0,-1.8774137482,0.8422889045,0.0000073536 H,0,-1.8774341938,-1.0048629433,-0.0000257127 H,0,0.601703748,-1.0048905244,-0.0000127264 H,0,0.6017241936,0.8422613232,0.0000202375 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0875 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0875 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.8652 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8652 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 116.2697 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 121.8652 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.8652 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 116.2697 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 179.9999 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -179.9999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303327 -0.081293 -0.000007 2 6 0 0.027617 -0.081308 0.000000 3 1 0 -1.877414 0.842289 0.000007 4 1 0 -1.877434 -1.004863 -0.000026 5 1 0 0.601704 -1.004891 -0.000013 6 1 0 0.601724 0.842261 0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330945 0.000000 3 H 1.087465 2.117115 0.000000 4 H 1.087465 2.117115 1.847152 0.000000 5 H 2.117115 1.087465 3.091617 2.479138 0.000000 6 H 2.117115 1.087465 2.479138 3.091617 1.847152 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 -0.665472 0.000000 -0.000004 2 6 0 0.665472 0.000000 0.000003 3 1 0 -1.239569 0.923576 0.000011 4 1 0 -1.239569 -0.923576 -0.000022 5 1 0 1.239569 -0.923576 -0.000009 6 1 0 1.239569 0.923576 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9693777 30.0414911 24.9429839 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3332500154 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the checkpoint file: F:\CompPHYS\Diels-Alder\Ethene\JG_Ethene_DFT_631Gd_OPT.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1287369. SCF Done: E(RB3LYP) = -78.5874586866 A.U. after 1 cycles Convg = 0.1107D-09 -V/T = 2.0105 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1096414. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5. 18 vectors produced by pass 0 Test12= 1.14D-15 4.76D-09 XBig12= 3.13D+01 4.79D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.14D-15 4.76D-09 XBig12= 2.44D+00 6.23D-01. 18 vectors produced by pass 2 Test12= 1.14D-15 4.76D-09 XBig12= 1.45D-02 6.98D-02. 18 vectors produced by pass 3 Test12= 1.14D-15 4.76D-09 XBig12= 1.37D-05 1.68D-03. 17 vectors produced by pass 4 Test12= 1.14D-15 4.76D-09 XBig12= 7.16D-09 3.82D-05. 5 vectors produced by pass 5 Test12= 1.14D-15 4.76D-09 XBig12= 2.72D-12 5.29D-07. 1 vectors produced by pass 6 Test12= 1.14D-15 4.76D-09 XBig12= 1.76D-15 1.67D-08. Inverted reduced A of dimension 95 with in-core refinement. Isotropic polarizability for W= 0.000000 19.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -10.18427 -10.18338 -0.75474 -0.57734 -0.46467 Alpha occ. eigenvalues -- -0.41641 -0.35321 -0.26663 Alpha virt. eigenvalues -- 0.01879 0.12237 0.14025 0.15757 0.24406 Alpha virt. eigenvalues -- 0.33237 0.48035 0.54846 0.56855 0.63727 Alpha virt. eigenvalues -- 0.65523 0.69903 0.84750 0.87220 0.93172 Alpha virt. eigenvalues -- 0.94111 1.10573 1.21577 1.46273 1.54518 Alpha virt. eigenvalues -- 1.83289 1.89029 1.98792 2.08824 2.28543 Alpha virt. eigenvalues -- 2.38624 2.70148 2.70532 4.09689 4.24635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914254 0.687091 0.377545 0.377545 -0.035490 -0.035490 2 C 0.687091 4.914254 -0.035490 -0.035490 0.377545 0.377545 3 H 0.377545 -0.035490 0.562350 -0.043549 0.005144 -0.008729 4 H 0.377545 -0.035490 -0.043549 0.562350 -0.008729 0.005144 5 H -0.035490 0.377545 0.005144 -0.008729 0.562350 -0.043549 6 H -0.035490 0.377545 -0.008729 0.005144 -0.043549 0.562350 Mulliken atomic charges: 1 1 C -0.285457 2 C -0.285457 3 H 0.142729 4 H 0.142729 5 H 0.142729 6 H 0.142729 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.041083 2 C -0.041083 3 H 0.020541 4 H 0.020541 5 H 0.020541 6 H 0.020541 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 82.2146 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= -11.9972 YY= -12.1181 ZZ= -15.0313 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0517 YY= 0.9307 ZZ= -1.9824 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= -66.7279 YYYY= -26.1750 ZZZZ= -15.5784 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= -0.0001 XXYY= -13.2611 XXZZ= -14.5834 YYZZ= -7.5222 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333325001541D+01 E-N=-2.480520141517D+02 KE= 7.777013702087D+01 Exact polarizability: 30.780 0.000 20.407 0.000 0.000 8.511 Approx polarizability: 46.717 0.000 25.280 0.000 0.000 11.018 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.7791 -3.4213 -0.0016 -0.0010 -0.0008 2.5685 Low frequencies --- 834.7583 956.0914 976.0678 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 834.7583 956.0914 976.0678 Red. masses -- 1.0427 1.5207 1.1607 Frc consts -- 0.4281 0.8190 0.6515 IR Inten -- 0.7356 0.0000 82.9918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 0.00 0.15 0.00 0.00 0.08 2 6 0.00 -0.04 0.00 0.00 0.00 -0.15 0.00 0.00 0.08 3 1 0.44 0.24 0.00 0.00 0.00 -0.49 0.00 0.00 -0.50 4 1 -0.44 0.24 0.00 0.00 0.00 -0.49 0.00 0.00 -0.50 5 1 0.44 0.24 0.00 0.00 0.00 0.49 0.00 0.00 -0.50 6 1 -0.44 0.24 0.00 0.00 0.00 0.49 0.00 0.00 -0.50 4 5 6 A A A Frequencies -- 1070.0124 1247.9363 1395.8001 Red. masses -- 1.0078 1.5257 1.2268 Frc consts -- 0.6798 1.3999 1.4082 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.15 0.00 0.10 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.15 0.00 -0.10 0.00 0.00 3 1 0.00 0.00 0.50 -0.47 -0.14 0.00 0.45 0.20 0.00 4 1 0.00 0.00 -0.50 0.47 -0.14 0.00 0.45 -0.20 0.00 5 1 0.00 0.00 0.50 0.47 0.14 0.00 -0.45 -0.20 0.00 6 1 0.00 0.00 -0.50 -0.47 0.14 0.00 -0.45 0.20 0.00 7 8 9 A A A Frequencies -- 1494.2925 1720.2113 3151.9818 Red. masses -- 1.1119 3.1123 1.0478 Frc consts -- 1.4628 5.4262 6.1331 IR Inten -- 5.2411 0.0000 18.7270 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.31 0.00 0.00 0.04 0.00 0.00 2 6 0.07 0.00 0.00 -0.31 0.00 0.00 0.04 0.00 0.00 3 1 -0.41 -0.28 0.00 -0.24 -0.38 0.00 -0.25 0.43 0.00 4 1 -0.41 0.28 0.00 -0.24 0.38 0.00 -0.25 -0.43 0.00 5 1 -0.41 -0.28 0.00 0.24 0.38 0.00 -0.25 0.43 0.00 6 1 -0.41 0.28 0.00 0.24 -0.38 0.00 -0.25 -0.43 0.00 10 11 12 A A A Frequencies -- 3167.4322 3222.3037 3247.8552 Red. masses -- 1.0737 1.1149 1.1176 Frc consts -- 6.3468 6.8208 6.9461 IR Inten -- 0.0000 0.0000 33.5474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 2 6 0.05 0.00 0.00 0.00 0.07 0.00 0.00 0.07 0.00 3 1 0.26 -0.43 0.00 -0.27 0.42 0.00 0.27 -0.42 0.00 4 1 0.26 0.43 0.00 0.27 0.42 0.00 -0.27 -0.42 0.00 5 1 -0.26 0.43 0.00 0.27 -0.42 0.00 0.27 -0.42 0.00 6 1 -0.26 -0.43 0.00 -0.27 -0.42 0.00 -0.27 -0.42 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.27971 60.07495 72.35466 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 -0.00002 Z 0.00001 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.05341 1.44176 1.19707 Rotational constants (GHZ): 146.96938 30.04149 24.94298 Zero-point vibrational energy 134488.6 (Joules/Mol) 32.14355 (Kcal/Mol) Vibrational temperatures: 1201.03 1375.60 1404.34 1539.51 1795.50 (Kelvin) 2008.24 2149.95 2475.00 4534.99 4557.22 4636.17 4672.93 Zero-point correction= 0.051224 (Hartree/Particle) Thermal correction to Energy= 0.054266 Thermal correction to Enthalpy= 0.055210 Thermal correction to Gibbs Free Energy= 0.029040 Sum of electronic and zero-point Energies= -78.536235 Sum of electronic and thermal Energies= -78.533193 Sum of electronic and thermal Enthalpies= -78.532249 Sum of electronic and thermal Free Energies= -78.558419 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.052 8.089 55.080 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.618 Vibrational 32.275 2.128 0.535 Q Log10(Q) Ln(Q) Total Bot 0.439166D-13 -13.357371 -30.756484 Total V=0 0.159952D+11 10.203989 23.495553 Vib (Bot) 0.287864D-23 -23.540812 -54.204723 Vib (V=0) 0.104845D+01 0.020548 0.047315 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.261529D+04 3.417520 7.869132 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002112 -0.000000053 0.000000095 2 6 -0.000002113 0.000000053 0.000000086 3 1 -0.000004842 0.000008957 -0.000000049 4 1 -0.000004852 -0.000008936 -0.000000044 5 1 0.000004842 -0.000008958 -0.000000046 6 1 0.000004852 0.000008936 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008958 RMS 0.000004848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010164 RMS 0.000005611 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.65040 R2 0.00712 0.36077 R3 0.00712 0.00269 0.36077 R4 0.00712 -0.00042 0.00075 0.36077 R5 0.00712 0.00075 -0.00042 0.00269 0.36077 A1 0.01077 0.00439 -0.01157 0.00440 -0.00342 A2 0.01077 -0.01157 0.00439 -0.00342 0.00440 A3 -0.02154 0.00718 0.00718 -0.00098 -0.00098 A4 0.01077 0.00440 -0.00342 0.00439 -0.01157 A5 0.01077 -0.00342 0.00440 -0.01157 0.00439 A6 -0.02154 -0.00098 -0.00098 0.00718 0.00718 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 0.08251 A2 -0.04519 0.08251 A3 -0.03732 -0.03732 0.07464 A4 0.01066 -0.00922 -0.00143 0.08251 A5 -0.00922 0.01066 -0.00143 -0.04519 0.08251 A6 -0.00143 -0.00143 0.00287 -0.03732 -0.03732 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 0.07464 D1 0.00000 0.03201 D2 0.00000 0.00831 0.02509 D3 0.00000 0.00831 -0.00846 0.02509 D4 0.00000 -0.01538 0.00831 0.00831 0.03201 ITU= 0 Eigenvalues --- 0.03326 0.03355 0.04739 0.10688 0.10756 Eigenvalues --- 0.11313 0.14491 0.35951 0.35959 0.36372 Eigenvalues --- 0.36391 0.65362 Angle between quadratic step and forces= 11.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51512 0.00001 0.00000 0.00001 0.00001 2.51513 R2 2.05501 0.00001 0.00000 0.00003 0.00003 2.05504 R3 2.05501 0.00001 0.00000 0.00003 0.00003 2.05504 R4 2.05501 0.00001 0.00000 0.00003 0.00003 2.05504 R5 2.05501 0.00001 0.00000 0.00003 0.00003 2.05504 A1 2.12695 0.00000 0.00000 0.00000 0.00000 2.12695 A2 2.12695 0.00000 0.00000 0.00000 0.00000 2.12695 A3 2.02929 0.00000 0.00000 0.00001 0.00001 2.02929 A4 2.12695 0.00000 0.00000 0.00000 0.00000 2.12695 A5 2.12695 0.00000 0.00000 0.00000 0.00000 2.12695 A6 2.02929 0.00000 0.00000 0.00001 0.00001 2.02929 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 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000027 0.000060 YES RMS Displacement 0.000016 0.000040 YES Predicted change in Energy=-6.094497D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8652 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8652 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2697 -DE/DX = 0.0 ! ! A4 A(1,2,5) 121.8652 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.8652 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.2697 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.9999 -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 ! ! 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BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 21:41:24 2014.