Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5104. 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 06-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_ethyelene.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d) geom=connectivity -------------------------------------------------- 1/10=4,14=-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=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ Ethylene MOs ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.44554 -0.39604 0. C 1.77146 -0.39604 0. H -0.14804 0.528 0. H -0.14807 -1.32005 -0.00002 H 2.36505 -1.32008 -0.00002 H 2.36508 0.52797 0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.7159 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.718 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.5661 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 122.7159 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 122.718 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 114.5661 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -179.9988 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0016 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -0.0002 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -179.9998 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 0.445545 -0.396040 0.000000 2 6 0 1.771461 -0.396040 0.000000 3 1 0 -0.148040 0.527998 0.000000 4 1 0 -0.148071 -1.320054 -0.000022 5 1 0 2.365046 -1.320078 -0.000019 6 1 0 2.365077 0.527974 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 H 2.130353 1.098263 2.513117 3.119474 1.848052 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662958 0.000000 -0.000001 2 6 0 0.662958 0.000000 -0.000001 3 1 0 -1.256543 -0.924038 -0.000001 4 1 0 -1.256574 0.924014 0.000021 5 1 0 1.256543 0.924038 0.000018 6 1 0 1.256574 -0.924014 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8262404 29.8802187 24.8276164 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2263272448 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 7.61D-03 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1158825. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5870250285 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0111 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 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= 0. 15 vectors produced by pass 0 Test12= 1.14D-15 4.76D-09 XBig12= 7.51D-02 1.10D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.14D-15 4.76D-09 XBig12= 1.49D-02 7.52D-02. 15 vectors produced by pass 2 Test12= 1.14D-15 4.76D-09 XBig12= 5.98D-05 4.02D-03. 15 vectors produced by pass 3 Test12= 1.14D-15 4.76D-09 XBig12= 7.49D-08 9.58D-05. 14 vectors produced by pass 4 Test12= 1.14D-15 4.76D-09 XBig12= 5.81D-11 3.13D-06. 5 vectors produced by pass 5 Test12= 1.14D-15 4.76D-09 XBig12= 2.72D-14 5.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 79 with 15 vectors. 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 -- -10.18654 -10.18562 -0.75441 -0.57582 -0.46027 Alpha occ. eigenvalues -- -0.41971 -0.34892 -0.26787 Alpha virt. eigenvalues -- 0.01952 0.12176 0.13484 0.15277 0.24296 Alpha virt. eigenvalues -- 0.33615 0.48015 0.54715 0.56662 0.63686 Alpha virt. eigenvalues -- 0.65915 0.70051 0.83919 0.86473 0.92647 Alpha virt. eigenvalues -- 0.93491 1.10735 1.19666 1.46348 1.54523 Alpha virt. eigenvalues -- 1.83692 1.87698 1.97792 2.08826 2.26475 Alpha virt. eigenvalues -- 2.39044 2.70964 2.71092 4.09454 4.24094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.913483 0.688614 0.375699 0.375699 -0.034781 -0.034780 2 C 0.688614 4.913483 -0.034781 -0.034780 0.375699 0.375699 3 H 0.375699 -0.034781 0.565052 -0.044472 0.004935 -0.008399 4 H 0.375699 -0.034780 -0.044472 0.565047 -0.008399 0.004935 5 H -0.034781 0.375699 0.004935 -0.008399 0.565052 -0.044472 6 H -0.034780 0.375699 -0.008399 0.004935 -0.044472 0.565047 Mulliken charges: 1 1 C -0.283934 2 C -0.283934 3 H 0.141966 4 H 0.141969 5 H 0.141966 6 H 0.141969 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C -0.788494 2 C -0.788494 3 H 0.394243 4 H 0.394252 5 H 0.394243 6 H 0.394252 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): = 82.7210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9167 YY= -12.2126 ZZ= -15.0602 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1464 YY= 0.8505 ZZ= -1.9970 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.0946 YYYY= -26.5375 ZZZZ= -15.6016 XXXY= -0.0003 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -13.3565 XXZZ= -14.7375 YYZZ= -7.5814 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.322632724479D+01 E-N=-2.478023700354D+02 KE= 7.772500094780D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 47.170 0.000 25.731 0.000 0.000 11.004 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014812626 0.000006561 -0.000001682 2 6 0.014812626 -0.000006561 0.000000709 3 1 0.005521584 -0.004580258 0.000001008 4 1 0.005523053 0.004577657 0.000000173 5 1 -0.005521584 0.004580258 0.000000478 6 1 -0.005523053 -0.004577657 -0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.014812626 RMS 0.005984607 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006837923 RMS 0.003901005 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.66618 R2 0.00728 0.33868 R3 0.00727 0.00334 0.33869 R4 0.00728 -0.00044 0.00074 0.33868 R5 0.00727 0.00074 -0.00044 0.00334 0.33869 A1 0.01052 0.00440 -0.01188 0.00433 -0.00340 A2 0.01052 -0.01188 0.00440 -0.00340 0.00433 A3 -0.02105 0.00748 0.00748 -0.00093 -0.00093 A4 0.01052 0.00433 -0.00340 0.00440 -0.01188 A5 0.01052 -0.00340 0.00433 -0.01188 0.00440 A6 -0.02105 -0.00093 -0.00093 0.00748 0.00748 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 0.08120 A2 -0.04357 0.08120 A3 -0.03764 -0.03763 0.07527 A4 0.01025 -0.00892 -0.00134 0.08120 A5 -0.00892 0.01025 -0.00134 -0.04357 0.08120 A6 -0.00134 -0.00134 0.00267 -0.03764 -0.03763 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 0.07527 D1 0.00000 0.03127 D2 0.00000 0.00827 0.02441 D3 0.00000 0.00827 -0.00787 0.02441 D4 0.00000 -0.01473 0.00827 0.00827 0.03126 ITU= 0 Eigenvalues --- 0.03228 0.03308 0.04599 0.10529 0.10799 Eigenvalues --- 0.11384 0.14095 0.33683 0.33715 0.34241 Eigenvalues --- 0.34264 0.66917 RFO step: Lambda=-8.74612184D-04 EMin= 3.22822347D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01680779 RMS(Int)= 0.00017535 Iteration 2 RMS(Cart)= 0.00018982 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00377 0.00000 0.00936 0.00936 2.51497 R2 2.07542 -0.00684 0.00000 -0.02097 -0.02097 2.05445 R3 2.07542 -0.00684 0.00000 -0.02096 -0.02096 2.05445 R4 2.07542 -0.00684 0.00000 -0.02097 -0.02097 2.05445 R5 2.07542 -0.00684 0.00000 -0.02096 -0.02096 2.05445 A1 2.14180 -0.00150 0.00000 -0.01474 -0.01474 2.12706 A2 2.14183 -0.00150 0.00000 -0.01477 -0.01477 2.12706 A3 1.99956 0.00300 0.00000 0.02951 0.02951 2.02907 A4 2.14180 -0.00150 0.00000 -0.01474 -0.01474 2.12706 A5 2.14183 -0.00150 0.00000 -0.01477 -0.01477 2.12706 A6 1.99956 0.00300 0.00000 0.02951 0.02951 2.02907 D1 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D2 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.006838 0.000450 NO RMS Force 0.003901 0.000300 NO Maximum Displacement 0.032288 0.001800 NO RMS Displacement 0.016772 0.001200 NO Predicted change in Energy=-4.392557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443069 -0.396032 -0.000006 2 6 0 1.773936 -0.396047 0.000001 3 1 0 -0.130965 0.527236 0.000008 4 1 0 -0.130985 -1.319288 -0.000025 5 1 0 2.347970 -1.319316 -0.000013 6 1 0 2.347990 0.527209 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330867 0.000000 3 H 1.087170 2.116861 0.000000 4 H 1.087171 2.116861 1.846525 0.000000 5 H 2.116861 1.087170 3.091096 2.478955 0.000000 6 H 2.116861 1.087171 2.478955 3.091096 1.846525 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 -0.665434 0.000000 0.000003 2 6 0 0.665434 0.000000 -0.000003 3 1 0 -1.239478 -0.923262 -0.000010 4 1 0 -1.239477 0.923263 0.000023 5 1 0 1.239478 0.923262 0.000011 6 1 0 1.239477 -0.923263 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 147.0692464 30.0453280 24.9485045 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 33.3382451594 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\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_ethyelene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000004 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) = -78.5874580215 A.U. after 9 cycles NFock= 9 Conv=0.47D-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 0.000100905 -0.000000248 0.000000016 2 6 -0.000100904 0.000000248 -0.000000007 3 1 -0.000098028 0.000198605 0.000000009 4 1 -0.000097988 -0.000198437 -0.000000020 5 1 0.000098027 -0.000198604 0.000000007 6 1 0.000097988 0.000198437 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198605 RMS 0.000109653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220422 RMS 0.000117152 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= -4.33D-04 DEPred=-4.39D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 5.0454D-01 2.0031D-01 Trust test= 9.86D-01 RLast= 6.68D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.66511 R2 0.00758 0.34127 R3 0.00758 0.00593 0.34128 R4 0.00758 0.00216 0.00333 0.34127 R5 0.00758 0.00333 0.00215 0.00593 0.34128 A1 0.01081 0.00454 -0.01174 0.00447 -0.00327 A2 0.01081 -0.01174 0.00454 -0.00327 0.00447 A3 -0.02163 0.00720 0.00720 -0.00120 -0.00120 A4 0.01081 0.00447 -0.00327 0.00454 -0.01174 A5 0.01081 -0.00327 0.00447 -0.01174 0.00454 A6 -0.02163 -0.00120 -0.00120 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 0.08114 A2 -0.04363 0.08114 A3 -0.03751 -0.03751 0.07503 A4 0.01019 -0.00898 -0.00121 0.08114 A5 -0.00898 0.01019 -0.00121 -0.04363 0.08114 A6 -0.00121 -0.00121 0.00243 -0.03751 -0.03751 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 0.07503 D1 0.00000 0.03127 D2 0.00000 0.00827 0.02441 D3 0.00000 0.00827 -0.00787 0.02441 D4 0.00000 -0.01473 0.00827 0.00827 0.03126 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03228 0.03308 0.04599 0.10529 0.10799 Eigenvalues --- 0.11310 0.14095 0.33683 0.33715 0.34264 Eigenvalues --- 0.35258 0.66832 RFO step: Lambda=-3.29487204D-07 EMin= 3.22822347D-02 Quartic linear search produced a step of -0.01648. Iteration 1 RMS(Cart)= 0.00034869 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51497 0.00010 -0.00015 0.00029 0.00014 2.51511 R2 2.05445 0.00022 0.00035 0.00027 0.00061 2.05507 R3 2.05445 0.00022 0.00035 0.00027 0.00061 2.05507 R4 2.05445 0.00022 0.00035 0.00027 0.00061 2.05507 R5 2.05445 0.00022 0.00035 0.00027 0.00061 2.05507 A1 2.12706 -0.00001 0.00024 -0.00036 -0.00012 2.12694 A2 2.12706 -0.00001 0.00024 -0.00036 -0.00012 2.12694 A3 2.02907 0.00003 -0.00049 0.00072 0.00023 2.02930 A4 2.12706 -0.00001 0.00024 -0.00036 -0.00012 2.12694 A5 2.12706 -0.00001 0.00024 -0.00036 -0.00012 2.12694 A6 2.02907 0.00003 -0.00049 0.00072 0.00023 2.02930 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 0.000220 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.000647 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-2.875738D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0872 -DE/DX = 0.0002 ! ! R4 R(2,5) 1.0872 -DE/DX = 0.0002 ! ! R5 R(2,6) 1.0872 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 121.8716 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8715 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2569 -DE/DX = 0.0 ! ! A4 A(1,2,5) 121.8716 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.8715 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.2569 -DE/DX = 0.0 ! ! 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 0.443069 -0.396032 -0.000006 2 6 0 1.773936 -0.396047 0.000001 3 1 0 -0.130965 0.527236 0.000008 4 1 0 -0.130985 -1.319288 -0.000025 5 1 0 2.347970 -1.319316 -0.000013 6 1 0 2.347990 0.527209 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330867 0.000000 3 H 1.087170 2.116861 0.000000 4 H 1.087171 2.116861 1.846525 0.000000 5 H 2.116861 1.087170 3.091096 2.478955 0.000000 6 H 2.116861 1.087171 2.478955 3.091096 1.846525 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 -0.665434 0.000000 0.000003 2 6 0 0.665434 0.000000 -0.000003 3 1 0 -1.239478 -0.923262 -0.000010 4 1 0 -1.239477 0.923263 0.000023 5 1 0 1.239478 0.923262 0.000011 6 1 0 1.239477 -0.923263 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 147.0692464 30.0453280 24.9485045 ********************************************************************** 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 -- -10.18420 -10.18330 -0.75479 -0.57743 -0.46472 Alpha occ. eigenvalues -- -0.41646 -0.35325 -0.26663 Alpha virt. eigenvalues -- 0.01880 0.12246 0.14035 0.15767 0.24411 Alpha virt. eigenvalues -- 0.33242 0.48033 0.54847 0.56844 0.63730 Alpha virt. eigenvalues -- 0.65526 0.69907 0.84767 0.87240 0.93200 Alpha virt. eigenvalues -- 0.94139 1.10575 1.21570 1.46275 1.54514 Alpha virt. eigenvalues -- 1.83289 1.89047 1.98838 2.08828 2.28571 Alpha virt. eigenvalues -- 2.38630 2.70212 2.70538 4.09704 4.24647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914089 0.687204 0.377584 0.377584 -0.035487 -0.035487 2 C 0.687204 4.914089 -0.035487 -0.035487 0.377584 0.377584 3 H 0.377584 -0.035487 0.562340 -0.043595 0.005149 -0.008736 4 H 0.377584 -0.035487 -0.043595 0.562340 -0.008736 0.005149 5 H -0.035487 0.377584 0.005149 -0.008736 0.562340 -0.043595 6 H -0.035487 0.377584 -0.008736 0.005149 -0.043595 0.562340 Mulliken charges: 1 1 C -0.285489 2 C -0.285489 3 H 0.142745 4 H 0.142744 5 H 0.142745 6 H 0.142744 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): = 82.1990 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= -11.9957 YY= -12.1186 ZZ= -15.0297 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0523 YY= 0.9294 ZZ= -1.9817 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= -66.7087 YYYY= -26.1641 ZZZZ= -15.5760 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -13.2594 XXZZ= -14.5795 YYZZ= -7.5192 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333824515939D+01 E-N=-2.480632681583D+02 KE= 7.777192710615D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP64|FOpt|RB3LYP|6-31G(d)|C2H4|AMS111|06-D ec-2013|0||# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity||Ethylen e MOs||0,1|C,0.4430688986,-0.3960320441,-0.0000059227|C,1.7739362013,- 0.396047156,0.0000008752|H,-0.1309648511,0.527236426,0.0000078763|H,-0 .1309852423,-1.3192881526,-0.0000253614|H,2.3479699513,-1.3193156259,- 0.000013087|H,2.3479903423,0.5272089527,0.0000206198||Version=EM64W-G0 9RevD.01|State=1-A|HF=-78.587458|RMSD=4.685e-010|RMSF=1.097e-004|Dipol e=0.,0.,0.|Quadrupole=0.7823862,0.6909576,-1.4733438,-0.0000022,0.0000 113,0.0000392|PG=C01 [X(C2H4)]||@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 10:52:59 2013. 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\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_ethyelene.chk" ------------ Ethylene MOs ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4430688986,-0.3960320441,-0.0000059227 C,0,1.7739362013,-0.396047156,0.0000008752 H,0,-0.1309648511,0.527236426,0.0000078763 H,0,-0.1309852423,-1.3192881526,-0.0000253614 H,0,2.3479699513,-1.3193156259,-0.000013087 H,0,2.3479903423,0.5272089527,0.0000206198 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) 1.0872 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0872 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.8716 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8715 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 116.2569 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 121.8716 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.8715 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 116.2569 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 0.443069 -0.396032 -0.000006 2 6 0 1.773936 -0.396047 0.000001 3 1 0 -0.130965 0.527236 0.000008 4 1 0 -0.130985 -1.319288 -0.000025 5 1 0 2.347970 -1.319316 -0.000013 6 1 0 2.347990 0.527209 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330867 0.000000 3 H 1.087170 2.116861 0.000000 4 H 1.087171 2.116861 1.846525 0.000000 5 H 2.116861 1.087170 3.091096 2.478955 0.000000 6 H 2.116861 1.087171 2.478955 3.091096 1.846525 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 -0.665434 0.000000 0.000003 2 6 0 0.665434 0.000000 -0.000003 3 1 0 -1.239478 -0.923262 -0.000010 4 1 0 -1.239477 0.923263 0.000023 5 1 0 1.239478 0.923262 0.000011 6 1 0 1.239477 -0.923263 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 147.0692464 30.0453280 24.9485045 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 33.3382451594 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\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_ethyelene.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) = -78.5874580215 A.U. after 1 cycles NFock= 1 Conv=0.18D-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= 2.70D-12 5.28D-07. 1 vectors produced by pass 6 Test12= 1.14D-15 4.76D-09 XBig12= 1.75D-15 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 95 with 21 vectors. Isotropic polarizability for W= 0.000000 19.89 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 -- -10.18420 -10.18330 -0.75479 -0.57743 -0.46472 Alpha occ. eigenvalues -- -0.41646 -0.35325 -0.26663 Alpha virt. eigenvalues -- 0.01880 0.12246 0.14035 0.15767 0.24411 Alpha virt. eigenvalues -- 0.33242 0.48033 0.54847 0.56844 0.63730 Alpha virt. eigenvalues -- 0.65526 0.69907 0.84767 0.87240 0.93200 Alpha virt. eigenvalues -- 0.94139 1.10575 1.21570 1.46275 1.54514 Alpha virt. eigenvalues -- 1.83289 1.89047 1.98838 2.08828 2.28571 Alpha virt. eigenvalues -- 2.38630 2.70212 2.70538 4.09704 4.24647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914089 0.687204 0.377584 0.377584 -0.035487 -0.035487 2 C 0.687204 4.914089 -0.035487 -0.035487 0.377584 0.377584 3 H 0.377584 -0.035487 0.562340 -0.043595 0.005149 -0.008736 4 H 0.377584 -0.035487 -0.043595 0.562340 -0.008736 0.005149 5 H -0.035487 0.377584 0.005149 -0.008736 0.562340 -0.043595 6 H -0.035487 0.377584 -0.008736 0.005149 -0.043595 0.562340 Mulliken charges: 1 1 C -0.285489 2 C -0.285489 3 H 0.142745 4 H 0.142744 5 H 0.142745 6 H 0.142744 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 -0.041148 2 C -0.041148 3 H 0.020574 4 H 0.020574 5 H 0.020574 6 H 0.020574 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): = 82.1990 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= -11.9957 YY= -12.1186 ZZ= -15.0297 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0523 YY= 0.9294 ZZ= -1.9817 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= -66.7087 YYYY= -26.1641 ZZZZ= -15.5760 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -13.2594 XXZZ= -14.5795 YYZZ= -7.5192 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333824515939D+01 E-N=-2.480632681325D+02 KE= 7.777192709629D+01 Exact polarizability: 30.773 0.000 20.395 0.000 0.000 8.510 Approx polarizability: 46.706 0.000 25.261 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 --- -62.6335 -24.3751 -19.8923 -0.0013 -0.0012 -0.0009 Low frequencies --- 833.5898 954.9812 974.5770 Diagonal vibrational polarizability: 0.1138765 0.1139907 2.3518441 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 -- 833.5898 954.9810 974.5770 Red. masses -- 1.0427 1.5207 1.1607 Frc consts -- 0.4269 0.8171 0.6496 IR Inten -- 0.7399 0.0000 83.0057 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 -- 1068.9098 1247.4199 1395.8209 Red. masses -- 1.0078 1.5255 1.2259 Frc consts -- 0.6784 1.3986 1.4073 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 -- 1494.1461 1720.4698 3155.1685 Red. masses -- 1.1119 3.1179 1.0478 Frc consts -- 1.4625 5.4376 6.1456 IR Inten -- 5.2501 0.0000 18.7142 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 -- 3170.6160 3225.5999 3251.0971 Red. masses -- 1.0737 1.1150 1.1176 Frc consts -- 6.3594 6.8349 6.9599 IR Inten -- 0.0000 0.0000 33.5163 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 -- 12.27137 60.06728 72.33865 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) 7.05820 1.44195 1.19734 Rotational constants (GHZ): 147.06925 30.04533 24.94850 Zero-point vibrational energy 134534.4 (Joules/Mol) 32.15449 (Kcal/Mol) Vibrational temperatures: 1199.35 1374.00 1402.20 1537.92 1794.76 (Kelvin) 2008.27 2149.74 2475.37 4539.58 4561.80 4640.91 4677.60 Zero-point correction= 0.051241 (Hartree/Particle) Thermal correction to Energy= 0.054284 Thermal correction to Enthalpy= 0.055228 Thermal correction to Gibbs Free Energy= 0.029058 Sum of electronic and zero-point Energies= -78.536217 Sum of electronic and thermal Energies= -78.533174 Sum of electronic and thermal Enthalpies= -78.532230 Sum of electronic and thermal Free Energies= -78.558401 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.064 8.095 55.081 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.617 Vibrational 32.286 2.134 0.537 Q Log10(Q) Ln(Q) Total Bot 0.431021D-13 -13.365502 -30.775205 Total V=0 0.159911D+11 10.203878 23.495298 Vib (Bot) 0.282671D-23 -23.548719 -54.222929 Vib (V=0) 0.104872D+01 0.020661 0.047573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.261395D+04 3.417297 7.868617 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100905 -0.000000248 0.000000016 2 6 -0.000100906 0.000000248 -0.000000007 3 1 -0.000098027 0.000198604 0.000000009 4 1 -0.000097988 -0.000198437 -0.000000020 5 1 0.000098028 -0.000198605 0.000000007 6 1 0.000097988 0.000198437 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198605 RMS 0.000109653 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000220422 RMS 0.000117152 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 0.65074 R2 0.00711 0.36150 R3 0.00711 0.00269 0.36150 R4 0.00711 -0.00042 0.00074 0.36150 R5 0.00711 0.00074 -0.00042 0.00269 0.36150 A1 0.01077 0.00437 -0.01157 0.00440 -0.00342 A2 0.01077 -0.01157 0.00437 -0.00342 0.00440 A3 -0.02153 0.00720 0.00720 -0.00098 -0.00098 A4 0.01077 0.00440 -0.00342 0.00437 -0.01157 A5 0.01077 -0.00342 0.00440 -0.01157 0.00437 A6 -0.02153 -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 0.08254 A2 -0.04519 0.08254 A3 -0.03734 -0.03734 0.07469 A4 0.01064 -0.00920 -0.00143 0.08254 A5 -0.00920 0.01064 -0.00143 -0.04519 0.08254 A6 -0.00143 -0.00143 0.00287 -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 0.07469 D1 0.00000 0.03199 D2 0.00000 0.00831 0.02508 D3 0.00000 0.00831 -0.00846 0.02508 D4 0.00000 -0.01537 0.00831 0.00831 0.03199 ITU= 0 Eigenvalues --- 0.03325 0.03354 0.04736 0.10695 0.10763 Eigenvalues --- 0.11319 0.14492 0.36023 0.36030 0.36444 Eigenvalues --- 0.36464 0.65396 Angle between quadratic step and forces= 12.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033873 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 2.51497 0.00010 0.00000 0.00014 0.00014 2.51512 R2 2.05445 0.00022 0.00000 0.00060 0.00060 2.05505 R3 2.05445 0.00022 0.00000 0.00060 0.00060 2.05505 R4 2.05445 0.00022 0.00000 0.00060 0.00060 2.05505 R5 2.05445 0.00022 0.00000 0.00060 0.00060 2.05505 A1 2.12706 -0.00001 0.00000 -0.00011 -0.00011 2.12695 A2 2.12706 -0.00001 0.00000 -0.00011 -0.00011 2.12695 A3 2.02907 0.00003 0.00000 0.00022 0.00022 2.02928 A4 2.12706 -0.00001 0.00000 -0.00011 -0.00011 2.12695 A5 2.12706 -0.00001 0.00000 -0.00011 -0.00011 2.12695 A6 2.02907 0.00003 0.00000 0.00022 0.00022 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 0.000220 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-2.790595D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0872 -DE/DX = 0.0002 ! ! R4 R(2,5) 1.0872 -DE/DX = 0.0002 ! ! R5 R(2,6) 1.0872 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 121.8716 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8715 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2569 -DE/DX = 0.0 ! ! A4 A(1,2,5) 121.8716 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.8715 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.2569 -DE/DX = 0.0 ! ! 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-LAP64|Freq|RB3LYP|6-31G(d)|C2H4|AMS111|06-D ec-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Ethylene MOs||0,1|C,0.4430688986,-0.3960320441,-0.000005922 7|C,1.7739362013,-0.396047156,0.0000008752|H,-0.1309648511,0.527236426 ,0.0000078763|H,-0.1309852423,-1.3192881526,-0.0000253614|H,2.34796995 13,-1.3193156259,-0.000013087|H,2.3479903423,0.5272089527,0.0000206198 ||Version=EM64W-G09RevD.01|State=1-A|HF=-78.587458|RMSD=1.783e-010|RMS F=1.097e-004|ZeroPoint=0.0512414|Thermal=0.0542843|Dipole=0.,0.,0.|Dip oleDeriv=0.0117717,0.0000016,0.0000014,0.0000016,0.1358363,0.0000073,0 .0000013,0.0000073,-0.2710534,0.0117716,0.0000016,0.0000014,0.0000016, 0.1358363,0.0000074,0.0000014,0.0000074,-0.2710534,-0.0058842,0.058869 8,0.0000004,0.0784408,-0.0679195,-0.0000033,0.0000007,-0.0000034,0.135 5267,-0.0058875,-0.0588714,-0.0000018,-0.0784424,-0.0679167,-0.0000041 ,-0.0000021,-0.000004,0.1355267,-0.0058842,0.0588698,0.0000004,0.07844 08,-0.0679195,-0.0000033,0.0000007,-0.0000034,0.1355267,-0.0058875,-0. 0588714,-0.0000018,-0.0784424,-0.0679167,-0.0000041,-0.0000021,-0.0000 04,0.1355267|Polar=30.773087,-0.0001135,20.3950049,0.0001134,0.0002154 ,8.5099283|PG=C01 [X(C2H4)]|NImag=0||0.88122396,-0.00000312,0.64196838 ,0.00000391,0.00000965,0.10730855,-0.58946414,0.00000540,-0.00000277,0 .88122396,0.00000540,-0.11563763,-0.00000128,-0.00000312,0.64196838,-0 .00000277,-0.00000128,-0.04527781,0.00000393,0.00000975,0.10730854,-0. 13234432,0.12155492,0.00000171,-0.01353261,0.03018728,0.00000046,0.139 09505,0.12525592,-0.26728712,-0.00000355,-0.00166667,0.00411852,-0.000 00002,-0.13689297,0.27724767,0.00000179,-0.00000358,-0.03599523,-0.000 00012,0.00000014,0.00497990,-0.00000190,0.00000389,0.02409700,-0.13234 962,-0.12155756,-0.00000267,-0.01353327,-0.03018691,-0.00000064,0.0103 5604,0.01389622,0.00000029,0.13910098,-0.12525857,-0.26728128,-0.00000 479,0.00166704,0.00411913,0.,-0.01389683,-0.01701233,-0.00000042,0.136 89572,0.27724125,-0.00000274,-0.00000477,-0.03599532,-0.00000007,-0.00 000017,0.00497991,-0.00000021,-0.00000028,0.00238328,0.00000305,0.0000 0524,0.02409707,-0.01353261,0.03018728,0.00000046,-0.13234432,0.121554 92,0.00000173,-0.00503075,-0.00077245,-0.00000011,0.00145659,-0.000179 95,0.00000005,0.13909505,-0.00166667,0.00411852,-0.00000002,0.12525592 ,-0.26728712,-0.00000359,-0.00077245,0.00156110,-0.00000022,0.00017995 ,0.00137217,0.00000018,-0.13689297,0.27724767,-0.00000013,0.00000014,0 .00497990,0.00000181,-0.00000361,-0.03599523,-0.00000011,-0.00000021,0 .01319922,0.00000005,0.00000018,-0.00866416,-0.00000192,0.00000393,0.0 2409699,-0.01353327,-0.03018691,-0.00000064,-0.13234962,-0.12155757,-0 .00000271,0.00145659,0.00017995,0.00000006,-0.00503072,0.00077259,-0.0 0000008,0.01035604,0.01389622,0.00000029,0.13910098,0.00166704,0.00411 913,0.,-0.12525857,-0.26728128,-0.00000485,-0.00017995,0.00137217,0.00 000018,0.00077259,0.00156107,-0.00000021,-0.01389683,-0.01701233,-0.00 000042,0.13689572,0.27724125,-0.00000006,-0.00000017,0.00497991,-0.000 00279,-0.00000484,-0.03599532,0.00000005,0.00000018,-0.00866416,-0.000 00008,-0.00000020,0.01319922,-0.00000021,-0.00000028,0.00238327,0.0000 0309,0.00000531,0.02409707||-0.00010090,0.00000025,-0.00000002,0.00010 091,-0.00000025,0.,0.00009803,-0.00019860,0.,0.00009799,0.00019844,0.0 0000002,-0.00009803,0.00019860,0.,-0.00009799,-0.00019844,0.|||@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 10:53:36 2013.