Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\ethylene_DFT_optfreq.chk Default route: MaxDisk=10GB -------------------------------------------- # opt freq rb3lyp/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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=-5,116=1/1,2,3; 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; ------------------------- Ethylene DFT Optimisation ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65754 0. 0. C 0.65754 0. 0. H -1.22571 -0.91076 -0.00001 H -1.22571 0.91076 0.00002 H 1.22571 0.91076 0.00001 H 1.22571 -0.91076 -0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3151 estimate D2E/DX2 ! ! R2 R(1,3) 1.0735 estimate D2E/DX2 ! ! R3 R(1,4) 1.0735 estimate D2E/DX2 ! ! R4 R(2,5) 1.0735 estimate D2E/DX2 ! ! R5 R(2,6) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.9575 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.9574 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.085 estimate D2E/DX2 ! ! A4 A(1,2,5) 121.9575 estimate D2E/DX2 ! ! A5 A(1,2,6) 121.9574 estimate D2E/DX2 ! ! A6 A(5,2,6) 116.085 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9999 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -0.0001 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 179.9997 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 -0.657540 0.000000 0.000003 2 6 0 0.657540 0.000000 -0.000004 3 1 0 -1.225708 -0.910761 -0.000010 4 1 0 -1.225707 0.910762 0.000024 5 1 0 1.225708 0.910761 0.000011 6 1 0 1.225707 -0.910762 -0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315080 0.000000 3 H 1.073453 2.091915 0.000000 4 H 1.073453 2.091915 1.821523 0.000000 5 H 2.091915 1.073453 3.054076 2.451415 0.000000 6 H 2.091915 1.073453 2.451415 3.054076 1.821523 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 0.657540 0.000000 0.000003 2 6 0 -0.657540 0.000000 -0.000004 3 1 0 1.225708 0.910761 -0.000010 4 1 0 1.225707 -0.910762 0.000024 5 1 0 -1.225708 -0.910761 0.000011 6 1 0 -1.225707 0.910762 -0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 151.1341939 30.7537754 25.5539004 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 33.7477281834 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= 7.22D-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) = -78.5866100623 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0089 ********************************************************************** 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 -- -10.17893 -10.17793 -0.75964 -0.58000 -0.46890 Alpha occ. eigenvalues -- -0.41948 -0.35355 -0.26894 Alpha virt. eigenvalues -- 0.02238 0.12614 0.14429 0.16362 0.24777 Alpha virt. eigenvalues -- 0.33730 0.47567 0.54691 0.56798 0.64008 Alpha virt. eigenvalues -- 0.65539 0.71084 0.85251 0.88340 0.94584 Alpha virt. eigenvalues -- 0.95447 1.11375 1.22497 1.46782 1.53895 Alpha virt. eigenvalues -- 1.83779 1.89620 2.01210 2.10375 2.30949 Alpha virt. eigenvalues -- 2.40219 2.72210 2.73697 4.10937 4.25087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899756 0.697758 0.379763 0.379763 -0.035988 -0.035988 2 C 0.697758 4.899756 -0.035988 -0.035988 0.379763 0.379763 3 H 0.379763 -0.035988 0.563102 -0.045424 0.005640 -0.009626 4 H 0.379763 -0.035988 -0.045424 0.563102 -0.009626 0.005640 5 H -0.035988 0.379763 0.005640 -0.009626 0.563102 -0.045424 6 H -0.035988 0.379763 -0.009626 0.005640 -0.045424 0.563102 Mulliken charges: 1 1 C -0.285066 2 C -0.285066 3 H 0.142533 4 H 0.142533 5 H 0.142533 6 H 0.142533 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): = 80.8438 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= -11.9856 YY= -12.1090 ZZ= -14.9213 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0197 YY= 0.8963 ZZ= -1.9160 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= -65.1557 YYYY= -25.6643 ZZZZ= -15.3924 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -13.0955 XXZZ= -14.2263 YYZZ= -7.3706 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.374772818337D+01 E-N=-2.489732592074D+02 KE= 7.789504599641D+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 -0.010123372 0.000000354 0.000000134 2 6 0.010123372 -0.000000354 0.000000179 3 1 -0.005410181 -0.008751260 -0.000000152 4 1 -0.005410137 0.008751049 0.000000090 5 1 0.005410181 0.008751260 0.000000073 6 1 0.005410137 -0.008751049 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123372 RMS 0.005908447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020943690 RMS 0.007580901 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 0.63173 R2 0.00000 0.36797 R3 0.00000 0.00000 0.36797 R4 0.00000 0.00000 0.00000 0.36797 R5 0.00000 0.00000 0.00000 0.00000 0.36797 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 0.03212 D2 0.00000 0.00000 0.03212 D3 0.00000 0.00000 0.00000 0.03212 D4 0.00000 0.00000 0.00000 0.00000 0.03212 ITU= 0 Eigenvalues --- 0.03212 0.03212 0.03212 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.36797 0.36797 0.36797 Eigenvalues --- 0.36797 0.63173 RFO step: Lambda=-1.83731179D-03 EMin= 3.21208453D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02104445 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000250 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 2.48514 0.02094 0.00000 0.03306 0.03306 2.51820 R2 2.02853 0.01029 0.00000 0.02782 0.02782 2.05635 R3 2.02853 0.01029 0.00000 0.02782 0.02782 2.05635 R4 2.02853 0.01029 0.00000 0.02782 0.02782 2.05635 R5 2.02853 0.01029 0.00000 0.02782 0.02782 2.05635 A1 2.12856 -0.00003 0.00000 -0.00017 -0.00017 2.12839 A2 2.12856 -0.00003 0.00000 -0.00017 -0.00017 2.12839 A3 2.02607 0.00006 0.00000 0.00035 0.00035 2.02641 A4 2.12856 -0.00003 0.00000 -0.00017 -0.00017 2.12839 A5 2.12856 -0.00003 0.00000 -0.00017 -0.00017 2.12839 A6 2.02607 0.00006 0.00000 0.00035 0.00035 2.02641 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 0.00001 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.020944 0.000450 NO RMS Force 0.007581 0.000300 NO Maximum Displacement 0.030950 0.001800 NO RMS Displacement 0.021044 0.001200 NO Predicted change in Energy=-9.225042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666286 0.000000 0.000004 2 6 0 0.666286 0.000000 -0.000002 3 1 0 -1.242086 -0.923352 -0.000010 4 1 0 -1.242085 0.923353 0.000023 5 1 0 1.242086 0.923352 0.000011 6 1 0 1.242085 -0.923353 -0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332573 0.000000 3 H 1.088175 2.120015 0.000000 4 H 1.088175 2.120015 1.846705 0.000000 5 H 2.120015 1.088175 3.095388 2.484171 0.000000 6 H 2.120015 1.088175 2.484171 3.095388 1.846705 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 0.666286 0.000000 0.000003 2 6 0 -0.666286 0.000000 -0.000003 3 1 0 1.242085 0.923353 -0.000011 4 1 0 1.242085 -0.923353 0.000022 5 1 0 -1.242085 -0.923353 0.000010 6 1 0 -1.242085 0.923353 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 147.0404467 29.9503472 24.8821554 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 33.2987896547 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= 7.69D-03 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\ethylene_DFT_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -78.5874520122 A.U. after 9 cycles NFock= 9 Conv=0.67D-09 -V/T= 2.0106 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 0.001246914 0.000000038 -0.000000080 2 6 -0.001246914 -0.000000038 -0.000000073 3 1 0.000484842 0.000248802 0.000000039 4 1 0.000484842 -0.000248824 0.000000032 5 1 -0.000484842 -0.000248802 0.000000038 6 1 -0.000484842 0.000248824 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246914 RMS 0.000488621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002216598 RMS 0.000644434 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= -8.42D-04 DEPred=-9.23D-04 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 5.0454D-01 1.9417D-01 Trust test= 9.13D-01 RLast= 6.47D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.66674 R2 0.01011 0.36965 R3 0.01011 0.00168 0.36965 R4 0.01011 0.00168 0.00168 0.36965 R5 0.01011 0.00168 0.00168 0.00168 0.36965 A1 0.00225 0.00105 0.00105 0.00105 0.00105 A2 0.00225 0.00105 0.00105 0.00105 0.00105 A3 -0.00450 -0.00211 -0.00211 -0.00211 -0.00211 A4 0.00225 0.00105 0.00105 0.00105 0.00105 A5 0.00225 0.00105 0.00105 0.00105 0.00105 A6 -0.00450 -0.00211 -0.00211 -0.00211 -0.00211 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 0.16001 A2 0.00001 0.16001 A3 -0.00003 -0.00003 0.16005 A4 0.00001 0.00001 -0.00003 0.16001 A5 0.00001 0.00001 -0.00003 0.00001 0.16001 A6 -0.00003 -0.00003 0.00005 -0.00003 -0.00003 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 0.16005 D1 0.00000 0.03212 D2 0.00000 0.00000 0.03212 D3 0.00000 0.00000 0.00000 0.03212 D4 0.00000 0.00000 0.00000 0.00000 0.03212 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03212 0.03212 0.03212 0.15981 0.16000 Eigenvalues --- 0.16000 0.16000 0.36797 0.36797 0.36797 Eigenvalues --- 0.37351 0.66827 RFO step: Lambda=-3.75654364D-06 EMin= 3.21208453D-02 Quartic linear search produced a step of -0.06634. Iteration 1 RMS(Cart)= 0.00226521 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51820 -0.00222 -0.00219 -0.00107 -0.00327 2.51493 R2 2.05635 -0.00047 -0.00185 0.00063 -0.00122 2.05514 R3 2.05635 -0.00047 -0.00185 0.00063 -0.00122 2.05514 R4 2.05635 -0.00047 -0.00185 0.00063 -0.00122 2.05514 R5 2.05635 -0.00047 -0.00185 0.00063 -0.00122 2.05514 A1 2.12839 -0.00019 0.00001 -0.00113 -0.00112 2.12727 A2 2.12839 -0.00019 0.00001 -0.00113 -0.00112 2.12727 A3 2.02641 0.00038 -0.00002 0.00226 0.00224 2.02865 A4 2.12839 -0.00019 0.00001 -0.00113 -0.00112 2.12727 A5 2.12839 -0.00019 0.00001 -0.00113 -0.00112 2.12727 A6 2.02641 0.00038 -0.00002 0.00226 0.00224 2.02865 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 0.002217 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.004228 0.001800 NO RMS Displacement 0.002265 0.001200 NO Predicted change in Energy=-5.893784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665422 0.000000 0.000004 2 6 0 0.665422 0.000000 -0.000003 3 1 0 -1.239849 -0.923449 -0.000010 4 1 0 -1.239848 0.923450 0.000023 5 1 0 1.239849 0.923449 0.000011 6 1 0 1.239848 -0.923450 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330844 0.000000 3 H 1.087532 2.117265 0.000000 4 H 1.087532 2.117265 1.846899 0.000000 5 H 2.117265 1.087532 3.091914 2.479696 0.000000 6 H 2.117265 1.087532 2.479696 3.091914 1.846899 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 0.665422 0.000000 0.000003 2 6 0 -0.665422 0.000000 -0.000003 3 1 0 1.239848 0.923450 -0.000010 4 1 0 1.239848 -0.923450 0.000023 5 1 0 -1.239848 -0.923450 0.000011 6 1 0 -1.239848 0.923450 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 147.0095658 30.0393902 24.9426927 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 33.3331406505 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\ethylene_DFT_optfreq.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) = -78.5874582244 A.U. after 6 cycles NFock= 6 Conv=0.20D-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 -0.000188246 0.000000008 0.000000035 2 6 0.000188245 -0.000000008 0.000000038 3 1 0.000055082 -0.000006028 -0.000000017 4 1 0.000055082 0.000006024 -0.000000018 5 1 -0.000055082 0.000006028 -0.000000016 6 1 -0.000055082 -0.000006024 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188246 RMS 0.000067968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078081 RMS 0.000038686 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= -6.21D-06 DEPred=-5.89D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-03 DXNew= 5.0454D-01 1.6861D-02 Trust test= 1.05D+00 RLast= 5.62D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.70277 R2 0.00455 0.36616 R3 0.00455 -0.00181 0.36616 R4 0.00455 -0.00181 -0.00181 0.36616 R5 0.00455 -0.00181 -0.00181 -0.00181 0.36616 A1 -0.00179 -0.00072 -0.00072 -0.00072 -0.00072 A2 -0.00179 -0.00072 -0.00072 -0.00072 -0.00072 A3 0.00357 0.00144 0.00144 0.00144 0.00144 A4 -0.00179 -0.00072 -0.00072 -0.00072 -0.00072 A5 -0.00179 -0.00072 -0.00072 -0.00072 -0.00072 A6 0.00357 0.00144 0.00144 0.00144 0.00144 D1 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15910 A2 -0.00090 0.15910 A3 0.00179 0.00179 0.15642 A4 -0.00090 -0.00090 0.00179 0.15910 A5 -0.00090 -0.00090 0.00179 -0.00090 0.15910 A6 0.00179 0.00179 -0.00358 0.00179 0.00179 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 0.15642 D1 0.00000 0.03212 D2 0.00000 0.00000 0.03212 D3 0.00000 0.00000 0.00000 0.03212 D4 0.00000 0.00000 0.00000 0.00000 0.03212 ITU= 1 1 0 Eigenvalues --- 0.03212 0.03212 0.03212 0.14907 0.16000 Eigenvalues --- 0.16000 0.16000 0.36059 0.36797 0.36797 Eigenvalues --- 0.36797 0.70309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.75453879D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02724 -0.02724 Iteration 1 RMS(Cart)= 0.00022233 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51493 0.00008 -0.00009 0.00020 0.00011 2.51504 R2 2.05514 -0.00002 -0.00003 -0.00004 -0.00007 2.05506 R3 2.05514 -0.00002 -0.00003 -0.00004 -0.00007 2.05506 R4 2.05514 -0.00002 -0.00003 -0.00004 -0.00007 2.05506 R5 2.05514 -0.00002 -0.00003 -0.00004 -0.00007 2.05506 A1 2.12727 -0.00003 -0.00003 -0.00020 -0.00023 2.12704 A2 2.12727 -0.00003 -0.00003 -0.00020 -0.00023 2.12704 A3 2.02865 0.00007 0.00006 0.00040 0.00046 2.02911 A4 2.12727 -0.00003 -0.00003 -0.00020 -0.00023 2.12704 A5 2.12727 -0.00003 -0.00003 -0.00020 -0.00023 2.12704 A6 2.02865 0.00007 0.00006 0.00040 0.00046 2.02911 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 0.000078 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000386 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-5.476242D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3308 -DE/DX = 0.0001 ! ! 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) 121.8834 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8834 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2331 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 121.8834 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.8834 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.2331 -DE/DX = 0.0001 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665422 0.000000 0.000004 2 6 0 0.665422 0.000000 -0.000003 3 1 0 -1.239849 -0.923449 -0.000010 4 1 0 -1.239848 0.923450 0.000023 5 1 0 1.239849 0.923449 0.000011 6 1 0 1.239848 -0.923450 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330844 0.000000 3 H 1.087532 2.117265 0.000000 4 H 1.087532 2.117265 1.846899 0.000000 5 H 2.117265 1.087532 3.091914 2.479696 0.000000 6 H 2.117265 1.087532 2.479696 3.091914 1.846899 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 0.665422 0.000000 0.000003 2 6 0 -0.665422 0.000000 -0.000003 3 1 0 1.239848 0.923450 -0.000010 4 1 0 1.239848 -0.923450 0.000023 5 1 0 -1.239848 -0.923450 0.000011 6 1 0 -1.239848 0.923450 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 147.0095658 30.0393902 24.9426927 ********************************************************************** 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 -- -10.18428 -10.18339 -0.75475 -0.57735 -0.46461 Alpha occ. eigenvalues -- -0.41649 -0.35315 -0.26665 Alpha virt. eigenvalues -- 0.01880 0.12240 0.14020 0.15752 0.24406 Alpha virt. eigenvalues -- 0.33245 0.48035 0.54845 0.56845 0.63727 Alpha virt. eigenvalues -- 0.65531 0.69906 0.84742 0.87215 0.93175 Alpha virt. eigenvalues -- 0.94112 1.10575 1.21537 1.46274 1.54517 Alpha virt. eigenvalues -- 1.83295 1.89014 1.98794 2.08822 2.28516 Alpha virt. eigenvalues -- 2.38631 2.70191 2.70542 4.09690 4.24630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914183 0.687154 0.377529 0.377529 -0.035475 -0.035475 2 C 0.687154 4.914184 -0.035475 -0.035475 0.377529 0.377529 3 H 0.377529 -0.035475 0.562390 -0.043585 0.005142 -0.008725 4 H 0.377529 -0.035475 -0.043585 0.562390 -0.008725 0.005142 5 H -0.035475 0.377529 0.005142 -0.008725 0.562390 -0.043585 6 H -0.035475 0.377529 -0.008725 0.005142 -0.043585 0.562390 Mulliken charges: 1 1 C -0.285447 2 C -0.285447 3 H 0.142723 4 H 0.142723 5 H 0.142723 6 H 0.142723 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): = 82.2180 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= -11.9950 YY= -12.1201 ZZ= -15.0312 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0537 YY= 0.9287 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= -66.7274 YYYY= -26.1768 ZZZZ= -15.5779 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -13.2622 XXZZ= -14.5848 YYZZ= -7.5220 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333314065046D+01 E-N=-2.480516470511D+02 KE= 7.777001364884D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C2H4|FV611|13-Mar- 2014|0||# opt freq rb3lyp/6-31g(d) geom=connectivity||Ethylene DFT Opt imisation||0,1|C,-0.6654217683,0.0000002735,0.0000035968|C,0.665421768 2,-0.0000002735,-0.0000030102|H,-1.2398486245,-0.9234491557,-0.0000100 119|H,-1.2398478403,0.9234501962,0.0000234849|H,1.2398486245,0.9234491 558,0.0000111815|H,1.2398478403,-0.9234501962,-0.0000222411||Version=E M64W-G09RevD.01|State=1-A|HF=-78.5874582|RMSD=1.986e-009|RMSF=6.797e-0 05|Dipole=0.,0.,0.0000003|Quadrupole=0.7834262,0.6904516,-1.4738778,0. ,-0.0000111,0.0000392|PG=C01 [X(C2H4)]||@ IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 18:29:20 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=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=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\ethylene_DFT_optfreq.chk" ------------------------- Ethylene DFT Optimisation ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6654217683,0.0000002735,0.0000035968 C,0,0.6654217682,-0.0000002735,-0.0000030102 H,0,-1.2398486245,-0.9234491557,-0.0000100119 H,0,-1.2398478403,0.9234501962,0.0000234849 H,0,1.2398486245,0.9234491558,0.0000111815 H,0,1.2398478403,-0.9234501962,-0.0000222411 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3308 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) 121.8834 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8834 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 116.2331 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 121.8834 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.8834 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 116.2331 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -180.0 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) 180.0 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 -0.665422 0.000000 0.000004 2 6 0 0.665422 0.000000 -0.000003 3 1 0 -1.239849 -0.923449 -0.000010 4 1 0 -1.239848 0.923450 0.000023 5 1 0 1.239849 0.923449 0.000011 6 1 0 1.239848 -0.923450 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330844 0.000000 3 H 1.087532 2.117265 0.000000 4 H 1.087532 2.117265 1.846899 0.000000 5 H 2.117265 1.087532 3.091914 2.479696 0.000000 6 H 2.117265 1.087532 2.479696 3.091914 1.846899 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 0.665422 0.000000 0.000003 2 6 0 -0.665422 0.000000 -0.000003 3 1 0 1.239848 0.923450 -0.000010 4 1 0 1.239848 -0.923450 0.000023 5 1 0 -1.239848 -0.923450 0.000011 6 1 0 -1.239848 0.923450 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 147.0095658 30.0393902 24.9426927 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 33.3331406505 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\ethylene_DFT_optfreq.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) = -78.5874582244 A.U. after 1 cycles NFock= 1 Conv=0.17D-09 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=1135629. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 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= 7.13D-09 3.81D-05. 5 vectors produced by pass 5 Test12= 1.14D-15 4.76D-09 XBig12= 2.71D-12 5.28D-07. 1 vectors produced by pass 6 Test12= 1.14D-15 4.76D-09 XBig12= 1.76D-15 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 95 with 21 vectors. Isotropic polarizability for W= 0.000000 19.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -10.18428 -10.18339 -0.75475 -0.57735 -0.46461 Alpha occ. eigenvalues -- -0.41649 -0.35315 -0.26665 Alpha virt. eigenvalues -- 0.01880 0.12240 0.14020 0.15752 0.24406 Alpha virt. eigenvalues -- 0.33245 0.48035 0.54845 0.56845 0.63727 Alpha virt. eigenvalues -- 0.65531 0.69906 0.84742 0.87215 0.93175 Alpha virt. eigenvalues -- 0.94112 1.10575 1.21537 1.46274 1.54517 Alpha virt. eigenvalues -- 1.83295 1.89014 1.98794 2.08822 2.28516 Alpha virt. eigenvalues -- 2.38631 2.70191 2.70542 4.09690 4.24630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914184 0.687154 0.377529 0.377529 -0.035475 -0.035475 2 C 0.687154 4.914183 -0.035475 -0.035475 0.377529 0.377529 3 H 0.377529 -0.035475 0.562390 -0.043585 0.005142 -0.008725 4 H 0.377529 -0.035475 -0.043585 0.562390 -0.008725 0.005142 5 H -0.035475 0.377529 0.005142 -0.008725 0.562390 -0.043585 6 H -0.035475 0.377529 -0.008725 0.005142 -0.043585 0.562390 Mulliken charges: 1 1 C -0.285447 2 C -0.285447 3 H 0.142723 4 H 0.142723 5 H 0.142723 6 H 0.142723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C -0.040957 2 C -0.040957 3 H 0.020479 4 H 0.020479 5 H 0.020479 6 H 0.020479 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 82.2180 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= -11.9950 YY= -12.1201 ZZ= -15.0312 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0537 YY= 0.9287 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= -66.7274 YYYY= -26.1768 ZZZZ= -15.5779 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -13.2622 XXZZ= -14.5848 YYZZ= -7.5220 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333314065046D+01 E-N=-2.480516470788D+02 KE= 7.777001365820D+01 Exact polarizability: 30.787 0.000 20.409 0.000 0.000 8.510 Approx polarizability: 46.722 0.000 25.280 0.000 0.000 11.017 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 --- -32.0056 -16.7864 -0.0005 0.0007 0.0011 18.7755 Low frequencies --- 835.1146 956.3643 976.1508 Diagonal vibrational polarizability: 0.1138663 0.1143336 2.3430396 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 -- 835.1146 956.3642 976.1508 Red. masses -- 1.0428 1.5210 1.1607 Frc consts -- 0.4285 0.8197 0.6517 IR Inten -- 0.7389 0.0000 82.9622 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 -- 1069.9337 1247.9009 1396.0660 Red. masses -- 1.0078 1.5259 1.2268 Frc consts -- 0.6797 1.4000 1.4088 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 -- 1494.7819 1720.8105 3151.9669 Red. masses -- 1.1119 3.1112 1.0478 Frc consts -- 1.4638 5.4281 6.1332 IR Inten -- 5.2302 0.0000 18.7808 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 -- 3167.4371 3222.0522 3247.5937 Red. masses -- 1.0738 1.1149 1.1176 Frc consts -- 6.3473 6.8197 6.9448 IR Inten -- 0.0000 0.0000 33.6345 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 -- 12.27635 60.07916 72.35551 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00002 Z 0.00000 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.05534 1.44166 1.19706 Rotational constants (GHZ): 147.00957 30.03939 24.94269 Zero-point vibrational energy 134497.2 (Joules/Mol) 32.14560 (Kcal/Mol) Vibrational temperatures: 1201.54 1375.99 1404.46 1539.39 1795.45 (Kelvin) 2008.63 2150.66 2475.86 4534.97 4557.23 4635.81 4672.56 Zero-point correction= 0.051227 (Hartree/Particle) Thermal correction to Energy= 0.054269 Thermal correction to Enthalpy= 0.055213 Thermal correction to Gibbs Free Energy= 0.029043 Sum of electronic and zero-point Energies= -78.536231 Sum of electronic and thermal Energies= -78.533189 Sum of electronic and thermal Enthalpies= -78.532245 Sum of electronic and thermal Free Energies= -78.558415 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.054 8.088 55.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.618 Vibrational 32.277 2.126 0.534 Q Log10(Q) Ln(Q) Total Bot 0.437590D-13 -13.358932 -30.760078 Total V=0 0.159929D+11 10.203926 23.495408 Vib (Bot) 0.286859D-23 -23.542331 -54.208221 Vib (V=0) 0.104840D+01 0.020527 0.047265 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.261504D+04 3.417479 7.869036 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188246 0.000000006 0.000000035 2 6 0.000188248 -0.000000006 0.000000038 3 1 0.000055082 -0.000006028 -0.000000017 4 1 0.000055081 0.000006025 -0.000000018 5 1 -0.000055083 0.000006027 -0.000000016 6 1 -0.000055082 -0.000006025 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188248 RMS 0.000067969 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078083 RMS 0.000038686 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 0.65077 R2 0.00712 0.36074 R3 0.00712 0.00270 0.36074 R4 0.00712 -0.00042 0.00074 0.36074 R5 0.00712 0.00074 -0.00042 0.00270 0.36074 A1 0.01076 0.00438 -0.01157 0.00440 -0.00342 A2 0.01076 -0.01157 0.00438 -0.00342 0.00440 A3 -0.02152 0.00720 0.00720 -0.00098 -0.00098 A4 0.01076 0.00440 -0.00342 0.00438 -0.01157 A5 0.01076 -0.00342 0.00440 -0.01157 0.00438 A6 -0.02152 -0.00098 -0.00098 0.00720 0.00720 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 -0.04517 0.08251 A3 -0.03734 -0.03734 0.07468 A4 0.01063 -0.00920 -0.00143 0.08251 A5 -0.00920 0.01063 -0.00143 -0.04517 0.08251 A6 -0.00143 -0.00143 0.00286 -0.03734 -0.03734 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 0.07468 D1 0.00000 0.03197 D2 0.00000 0.00831 0.02507 D3 0.00000 0.00831 -0.00845 0.02507 D4 0.00000 -0.01535 0.00831 0.00831 0.03197 ITU= 0 Eigenvalues --- 0.03324 0.03351 0.04733 0.10695 0.10759 Eigenvalues --- 0.11318 0.14484 0.35946 0.35954 0.36370 Eigenvalues --- 0.36390 0.65399 Angle between quadratic step and forces= 25.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029707 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51493 0.00008 0.00000 0.00019 0.00019 2.51512 R2 2.05514 -0.00002 0.00000 -0.00009 -0.00009 2.05505 R3 2.05514 -0.00002 0.00000 -0.00009 -0.00009 2.05505 R4 2.05514 -0.00002 0.00000 -0.00009 -0.00009 2.05505 R5 2.05514 -0.00002 0.00000 -0.00009 -0.00009 2.05505 A1 2.12727 -0.00003 0.00000 -0.00032 -0.00032 2.12695 A2 2.12727 -0.00003 0.00000 -0.00032 -0.00032 2.12695 A3 2.02865 0.00007 0.00000 0.00063 0.00063 2.02928 A4 2.12727 -0.00003 0.00000 -0.00032 -0.00032 2.12695 A5 2.12727 -0.00003 0.00000 -0.00032 -0.00032 2.12695 A6 2.02865 0.00007 0.00000 0.00063 0.00063 2.02928 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 0.000078 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000504 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-7.628201D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3308 -DE/DX = 0.0001 ! ! 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) 121.8834 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8834 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2331 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 121.8834 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.8834 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.2331 -DE/DX = 0.0001 ! ! D1 D(3,1,2,5) -180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RB3LYP|6-31G(d)|C2H4|FV611|13-Mar- 2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Ethylene DFT Optimisation||0,1|C,-0.6654217683,0.0000002741,0. 0000035968|C,0.6654217682,-0.0000002741,-0.0000030102|H,-1.2398486245, -0.9234491557,-0.0000100119|H,-1.2398478403,0.9234501962,0.0000234849| H,1.2398486245,0.9234491558,0.0000111815|H,1.2398478403,-0.9234501962, -0.0000222411||Version=EM64W-G09RevD.01|State=1-A|HF=-78.5874582|RMSD= 1.746e-010|RMSF=6.797e-005|ZeroPoint=0.0512273|Thermal=0.0542691|Dipol e=0.,0.,0.0000003|DipoleDeriv=0.012022,0.,-0.0000015,0.,0.136089,0.000 0074,-0.0000018,0.0000074,-0.2709824,0.012022,0.,-0.0000013,0.,0.13608 9,0.0000074,-0.000001,0.0000074,-0.2709824,-0.006011,-0.0589575,-0.000 0003,-0.0785074,-0.0680445,-0.0000033,-0.0000006,-0.0000033,0.1354912, -0.0060109,0.0589575,0.0000018,0.0785074,-0.0680446,-0.0000041,0.00000 23,-0.000004,0.1354912,-0.006011,-0.0589575,-0.0000004,-0.0785074,-0.0 680445,-0.0000033,-0.0000009,-0.0000035,0.1354912,-0.0060109,0.0589575 ,0.0000017,0.0785074,-0.0680446,-0.0000041,0.000002,-0.0000039,0.13549 12|Polar=30.7872733,-0.0000043,20.4086473,-0.0001105,0.0002156,8.51049 18|PG=C01 [X(C2H4)]|NImag=0||0.88104714,-0.00000009,0.64073859,-0.0000 0394,0.00000968,0.10747027,-0.58952335,0.00000019,0.00000271,0.8810471 4,0.00000019,-0.11556771,-0.00000128,-0.00000009,0.64073859,0.00000268 ,-0.00000128,-0.04523903,-0.00000373,0.00000966,0.10747027,-0.13223399 ,-0.12121477,-0.00000168,-0.01352802,-0.03016807,-0.00000045,0.1389863 7,-0.12491176,-0.26669512,-0.00000351,0.00166049,0.00410980,-0.0000000 2,0.13654483,0.27667400,-0.00000174,-0.00000352,-0.03608628,0.00000012 ,0.00000014,0.00497067,0.00000187,0.00000384,0.02419622,-0.13223378,0. 12121465,0.00000273,-0.01352800,0.03016809,0.00000064,0.01034539,-0.01 388554,-0.00000029,0.13898613,0.12491164,-0.26669533,-0.00000486,-0.00 166047,0.00410977,0.,0.01388552,-0.01702229,-0.00000043,-0.13654470,0. 27667422,0.00000281,-0.00000486,-0.03608628,0.00000006,-0.00000016,0.0 0497067,0.00000021,-0.00000028,0.00238542,-0.00000310,0.00000532,0.024 19622,-0.01352802,-0.03016807,-0.00000046,-0.13223399,-0.12121477,-0.0 0000177,-0.00502496,0.00077224,0.00000010,0.00145521,0.00018026,-0.000 00005,0.13898637,0.00166049,0.00410980,-0.00000002,-0.12491176,-0.2666 9512,-0.00000362,0.00077224,0.00156154,-0.00000022,-0.00018026,0.00137 208,0.00000018,0.13654483,0.27667400,0.00000013,0.00000013,0.00497067, -0.00000185,-0.00000366,-0.03608628,0.00000011,-0.00000021,0.01319192, -0.00000006,0.00000018,-0.00865794,0.00000196,0.00000397,0.02419622,-0 .01352800,0.03016809,0.00000064,-0.13223378,0.12121465,0.00000262,0.00 145521,-0.00018026,-0.00000005,-0.00502496,-0.00077223,0.00000007,0.01 034539,-0.01388554,-0.00000029,0.13898613,-0.00166047,0.00410977,0.,0. 12491164,-0.26669533,-0.00000473,0.00018026,0.00137208,0.00000018,-0.0 0077223,0.00156155,-0.00000020,0.01388552,-0.01702230,-0.00000041,-0.1 3654470,0.27667422,0.00000006,-0.00000016,0.00497067,0.00000269,-0.000 00470,-0.03608629,-0.00000005,0.00000018,-0.00865794,0.00000008,-0.000 00021,0.01319192,0.00000022,-0.00000029,0.00238542,-0.00000300,0.00000 518,0.02419622||0.00018825,0.,-0.00000003,-0.00018825,0.,-0.00000004,- 0.00005508,0.00000603,0.00000002,-0.00005508,-0.00000603,0.00000002,0. 00005508,-0.00000603,0.00000002,0.00005508,0.00000602,0.00000002|||@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 18:29:26 2014.