Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4340. 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 21-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\si211\3rdyearphyscomp\CIS_BUTADIENE_MOS_631.chk Default route: MaxDisk=10GB ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- Cis Butadiene MOs Maybe negative -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.33351 -0.86078 0. H 1.88856 0.08617 0. H 1.95788 -1.7636 0. C 0. -0.92506 0. H -0.5028 -1.90935 0. C -0.90079 0.21053 0. H -1.97367 -0.05509 0. C -0.53471 1.49442 0. H 0.51371 1.8194 0. H -1.27175 2.30786 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 estimate D2E/DX2 ! ! R2 R(1,3) 1.0977 estimate D2E/DX2 ! ! R3 R(1,4) 1.3351 estimate D2E/DX2 ! ! R4 R(4,5) 1.1053 estimate D2E/DX2 ! ! R5 R(4,6) 1.4495 estimate D2E/DX2 ! ! R6 R(6,7) 1.1053 estimate D2E/DX2 ! ! R7 R(6,8) 1.3351 estimate D2E/DX2 ! ! R8 R(8,9) 1.0976 estimate D2E/DX2 ! ! R9 R(8,10) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.957 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.1362 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.9068 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8189 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.663 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.5181 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.5178 estimate D2E/DX2 ! ! A8 A(4,6,8) 125.6627 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8195 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.1365 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.9068 estimate D2E/DX2 ! ! A12 A(9,8,10) 114.9567 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333512 -0.860780 0.000000 2 1 0 1.888561 0.086171 0.000000 3 1 0 1.957875 -1.763598 0.000000 4 6 0 0.000000 -0.925062 0.000000 5 1 0 -0.502798 -1.909347 0.000000 6 6 0 -0.900790 0.210525 0.000000 7 1 0 -1.973669 -0.055085 0.000000 8 6 0 -0.534711 1.494418 0.000000 9 1 0 0.513708 1.819398 0.000000 10 1 0 -1.271745 2.307863 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097632 0.000000 3 H 1.097684 1.851067 0.000000 4 C 1.335060 2.142255 2.129887 0.000000 5 H 2.114599 3.114593 2.464986 1.105270 0.000000 6 C 2.477862 2.792122 3.474065 1.449476 2.156909 7 H 3.403908 3.864812 4.286730 2.156903 2.366801 8 C 3.006196 2.802750 4.102152 2.477862 3.403915 9 H 2.802754 2.212306 3.863092 2.792124 3.864819 10 H 4.102153 3.863088 5.196849 3.474067 4.286740 6 7 8 9 10 6 C 0.000000 7 H 1.105268 0.000000 8 C 1.335064 2.114606 0.000000 9 H 2.142260 3.114600 1.097631 0.000000 10 H 2.129891 2.464999 1.097685 1.851065 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333512 0.860780 0.000000 2 1 0 1.888561 -0.086171 0.000000 3 1 0 1.957875 1.763598 0.000000 4 6 0 0.000000 0.925062 0.000000 5 1 0 -0.502798 1.909347 0.000000 6 6 0 -0.900790 -0.210525 0.000000 7 1 0 -1.973669 0.055085 0.000000 8 6 0 -0.534711 -1.494418 0.000000 9 1 0 0.513708 -1.819398 0.000000 10 1 0 -1.271745 -2.307863 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823958 5.8951763 4.5924677 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.0849902594 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.78D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5398522. 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) = -155.984345780 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (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 -- -10.19131 -10.19095 -10.18384 -10.18383 -0.80270 Alpha occ. eigenvalues -- -0.72149 -0.61906 -0.52267 -0.48710 -0.44003 Alpha occ. eigenvalues -- -0.41035 -0.35818 -0.34662 -0.32081 -0.22598 Alpha virt. eigenvalues -- -0.03052 0.09717 0.09965 0.10985 0.15218 Alpha virt. eigenvalues -- 0.18851 0.20649 0.20672 0.30699 0.34540 Alpha virt. eigenvalues -- 0.44451 0.46971 0.52602 0.53650 0.58977 Alpha virt. eigenvalues -- 0.59674 0.62558 0.63805 0.67782 0.69214 Alpha virt. eigenvalues -- 0.69243 0.82545 0.84948 0.87651 0.87798 Alpha virt. eigenvalues -- 0.93194 0.96499 0.98077 1.07342 1.07559 Alpha virt. eigenvalues -- 1.18842 1.22374 1.34124 1.45302 1.47676 Alpha virt. eigenvalues -- 1.52392 1.65883 1.75487 1.78632 1.87380 Alpha virt. eigenvalues -- 1.95420 2.00449 2.09871 2.18999 2.20839 Alpha virt. eigenvalues -- 2.25705 2.28207 2.54802 2.55774 2.56165 Alpha virt. eigenvalues -- 2.63052 2.88061 3.08646 4.07508 4.14475 Alpha virt. eigenvalues -- 4.19621 4.47685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066966 0.362823 0.362531 0.653734 -0.055251 -0.041098 2 H 0.362823 0.568246 -0.043231 -0.029589 0.005582 -0.013778 3 H 0.362531 -0.043231 0.561977 -0.020361 -0.007528 0.004568 4 C 0.653734 -0.029589 -0.020361 4.745851 0.362783 0.453619 5 H -0.055251 0.005582 -0.007528 0.362783 0.613146 -0.044415 6 C -0.041098 -0.013778 0.004568 0.453619 -0.044415 4.745837 7 H 0.006857 0.000026 -0.000171 -0.044417 -0.007378 0.362780 8 C -0.025019 0.005687 0.000141 -0.041098 0.006856 0.653742 9 H 0.005687 0.004197 -0.000111 -0.013779 0.000026 -0.029587 10 H 0.000141 -0.000111 0.000000 0.004568 -0.000171 -0.020358 7 8 9 10 1 C 0.006857 -0.025019 0.005687 0.000141 2 H 0.000026 0.005687 0.004197 -0.000111 3 H -0.000171 0.000141 -0.000111 0.000000 4 C -0.044417 -0.041098 -0.013779 0.004568 5 H -0.007378 0.006856 0.000026 -0.000171 6 C 0.362780 0.653742 -0.029587 -0.020358 7 H 0.613150 -0.055253 0.005582 -0.007528 8 C -0.055253 5.066979 0.362820 0.362531 9 H 0.005582 0.362820 0.568238 -0.043230 10 H -0.007528 0.362531 -0.043230 0.561974 Mulliken charges: 1 1 C -0.337369 2 H 0.140147 3 H 0.142186 4 C -0.071310 5 H 0.126349 6 C -0.071310 7 H 0.126351 8 C -0.337385 9 H 0.140157 10 H 0.142184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055036 4 C 0.055039 6 C 0.055041 8 C -0.055044 Electronic spatial extent (au): = 302.0797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0560 Y= 0.0445 Z= 0.0000 Tot= 0.0715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6168 YY= -22.7663 ZZ= -27.9114 XY= -0.3201 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8147 YY= 1.6652 ZZ= -3.4799 XY= -0.3201 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0712 YYY= -0.0941 ZZZ= 0.0000 XYY= -0.1752 XXY= 0.2896 XXZ= 0.0000 XZZ= -0.1684 YZZ= 0.1338 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.0807 YYYY= -199.9162 ZZZZ= -28.8782 XXXY= -39.6396 XXXZ= 0.0000 YYYX= -37.0267 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.1431 XXZZ= -36.5233 YYZZ= -44.1589 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.3353 N-N= 1.050849902594D+02 E-N=-5.706094135058D+02 KE= 1.543721203444D+02 Symmetry A' KE= 1.501251845549D+02 Symmetry A" KE= 4.246935789513D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.016003880 -0.006174288 0.000000000 2 1 -0.004927032 -0.005569622 0.000000000 3 1 -0.005358904 0.005429802 0.000000000 4 6 -0.001308582 -0.016334771 0.000000000 5 1 0.007691357 0.007417008 0.000000000 6 6 -0.016188321 0.002443873 0.000000000 7 1 0.008965929 0.005795448 0.000000000 8 6 -0.002416330 0.016960587 0.000000000 9 1 -0.006533380 -0.003508914 0.000000000 10 1 0.004071383 -0.006459123 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016960587 RMS 0.007255464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019453460 RMS 0.005881720 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01434 0.02227 0.02227 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33106 0.33106 0.33939 0.33940 0.33945 Eigenvalues --- 0.33945 0.38314 0.58326 0.58326 RFO step: Lambda=-3.68923749D-03 EMin= 1.43428409D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06363441 RMS(Int)= 0.00073457 Iteration 2 RMS(Cart)= 0.00095425 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.35D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07422 -0.00730 0.00000 -0.02127 -0.02127 2.05295 R2 2.07432 -0.00751 0.00000 -0.02190 -0.02190 2.05242 R3 2.52290 0.00540 0.00000 0.00920 0.00920 2.53210 R4 2.08866 -0.01010 0.00000 -0.03018 -0.03018 2.05848 R5 2.73911 0.01945 0.00000 0.05029 0.05029 2.78940 R6 2.08865 -0.01010 0.00000 -0.03016 -0.03016 2.05849 R7 2.52290 0.00539 0.00000 0.00919 0.00919 2.53209 R8 2.07422 -0.00728 0.00000 -0.02120 -0.02120 2.05302 R9 2.07432 -0.00752 0.00000 -0.02192 -0.02192 2.05240 A1 2.00638 0.00191 0.00000 0.01165 0.01165 2.01802 A2 2.14913 -0.00106 0.00000 -0.00650 -0.00650 2.14263 A3 2.12768 -0.00084 0.00000 -0.00514 -0.00514 2.12253 A4 2.09123 -0.00789 0.00000 -0.04120 -0.04120 2.05004 A5 2.19323 0.00852 0.00000 0.03811 0.03811 2.23134 A6 1.99872 -0.00064 0.00000 0.00309 0.00309 2.00181 A7 1.99871 -0.00064 0.00000 0.00310 0.00310 2.00182 A8 2.19323 0.00853 0.00000 0.03814 0.03814 2.23137 A9 2.09125 -0.00790 0.00000 -0.04124 -0.04124 2.05000 A10 2.14914 -0.00105 0.00000 -0.00644 -0.00644 2.14270 A11 2.12768 -0.00084 0.00000 -0.00511 -0.00511 2.12257 A12 2.00637 0.00189 0.00000 0.01155 0.01155 2.01792 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.019453 0.000450 NO RMS Force 0.005882 0.000300 NO Maximum Displacement 0.142318 0.001800 NO RMS Displacement 0.063248 0.001200 NO Predicted change in Energy=-1.868799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.365136 -0.908546 0.000000 2 1 0 1.943843 0.010860 0.000000 3 1 0 1.943698 -1.827714 0.000000 4 6 0 0.025274 -0.922015 0.000000 5 1 0 -0.467265 -1.893600 0.000000 6 6 0 -0.892048 0.234426 0.000000 7 1 0 -1.950242 -0.024059 0.000000 8 6 0 -0.574029 1.536066 0.000000 9 1 0 0.452959 1.890446 0.000000 10 1 0 -1.337382 2.308639 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086374 0.000000 3 H 1.086096 1.838574 0.000000 4 C 1.339930 2.133345 2.121472 0.000000 5 H 2.080391 3.072525 2.411863 1.089299 0.000000 6 C 2.530072 2.844690 3.506263 1.476088 2.170009 7 H 3.431334 3.894242 4.291380 2.170021 2.386296 8 C 3.120335 2.943796 4.201663 2.530085 3.431328 9 H 2.943879 2.399079 4.005873 2.844793 3.894331 10 H 4.201653 4.005775 5.279670 3.506275 4.291378 6 7 8 9 10 6 C 0.000000 7 H 1.089307 0.000000 8 C 1.339926 2.080374 0.000000 9 H 2.133411 3.072573 1.086411 0.000000 10 H 2.121481 2.411862 1.086084 1.838534 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543685 1.545258 0.000000 2 1 0 0.491028 1.876283 0.000000 3 1 0 -1.289442 2.334847 0.000000 4 6 0 -0.891010 0.251126 0.000000 5 1 0 -1.954754 0.016562 0.000000 6 6 0 0.000000 -0.925708 0.000000 7 1 0 -0.514320 -1.885950 0.000000 8 6 0 1.339821 -0.942491 0.000000 9 1 0 1.939217 -0.036393 0.000000 10 1 0 1.897515 -1.874454 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7128674 5.5348657 4.4105616 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.2216882768 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.14D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\CIS_BUTADIENE_MOS_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.790408 0.000000 0.000000 -0.612580 Ang= -75.55 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=5398522. 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) = -155.985867800 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000620186 0.001171407 0.000000000 2 1 -0.000248873 0.001269246 0.000000000 3 1 -0.001090914 -0.000565787 0.000000000 4 6 -0.001131844 0.001279332 0.000000000 5 1 -0.000645597 -0.000027482 0.000000000 6 6 0.000955095 -0.001393001 0.000000000 7 1 -0.000163594 -0.000616484 0.000000000 8 6 0.001363751 0.000409280 0.000000000 9 1 0.001152880 -0.000598591 0.000000000 10 1 -0.000811091 -0.000927921 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393001 RMS 0.000747628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004001424 RMS 0.001158697 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.52D-03 DEPred=-1.87D-03 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4351D-01 Trust test= 8.14D-01 RLast= 1.15D-01 DXMaxT set to 3.44D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01434 0.02209 0.02209 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.15343 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16319 0.22000 0.24106 Eigenvalues --- 0.32645 0.33106 0.33694 0.33940 0.33945 Eigenvalues --- 0.34193 0.41967 0.58326 0.58574 RFO step: Lambda=-7.28108330D-05 EMin= 1.43428409D-02 Quartic linear search produced a step of -0.13676. Iteration 1 RMS(Cart)= 0.01432290 RMS(Int)= 0.00004139 Iteration 2 RMS(Cart)= 0.00005220 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.84D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05295 0.00095 0.00291 -0.00078 0.00213 2.05507 R2 2.05242 -0.00010 0.00299 -0.00355 -0.00056 2.05187 R3 2.53210 -0.00069 -0.00126 0.00038 -0.00087 2.53123 R4 2.05848 0.00031 0.00413 -0.00370 0.00042 2.05890 R5 2.78940 -0.00400 -0.00688 -0.00143 -0.00831 2.78110 R6 2.05849 0.00031 0.00413 -0.00372 0.00040 2.05890 R7 2.53209 -0.00069 -0.00126 0.00038 -0.00087 2.53122 R8 2.05302 0.00089 0.00290 -0.00092 0.00198 2.05500 R9 2.05240 -0.00009 0.00300 -0.00351 -0.00052 2.05189 A1 2.01802 0.00144 -0.00159 0.00943 0.00784 2.02586 A2 2.14263 -0.00039 0.00089 -0.00301 -0.00213 2.14051 A3 2.12253 -0.00105 0.00070 -0.00642 -0.00571 2.11682 A4 2.05004 0.00176 0.00563 0.00181 0.00744 2.05748 A5 2.23134 -0.00238 -0.00521 -0.00376 -0.00897 2.22237 A6 2.00181 0.00062 -0.00042 0.00195 0.00153 2.00334 A7 2.00182 0.00062 -0.00042 0.00196 0.00153 2.00335 A8 2.23137 -0.00241 -0.00522 -0.00388 -0.00910 2.22227 A9 2.05000 0.00179 0.00564 0.00193 0.00757 2.05757 A10 2.14270 -0.00044 0.00088 -0.00328 -0.00239 2.14030 A11 2.12257 -0.00105 0.00070 -0.00640 -0.00571 2.11686 A12 2.01792 0.00149 -0.00158 0.00968 0.00810 2.02602 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004001 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.036431 0.001800 NO RMS Displacement 0.014343 0.001200 NO Predicted change in Energy=-7.175816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359671 -0.897440 0.000000 2 1 0 1.928689 0.029313 0.000000 3 1 0 1.941107 -1.814444 0.000000 4 6 0 0.020447 -0.922977 0.000000 5 1 0 -0.470667 -1.895535 0.000000 6 6 0 -0.894192 0.229983 0.000000 7 1 0 -1.952977 -0.026976 0.000000 8 6 0 -0.564512 1.528241 0.000000 9 1 0 0.467459 1.871167 0.000000 10 1 0 -1.325081 2.303173 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087499 0.000000 3 H 1.085801 1.843799 0.000000 4 C 1.339467 2.132661 2.117463 0.000000 5 H 2.084785 3.076028 2.413136 1.089524 0.000000 6 C 2.520115 2.830004 3.495511 1.471693 2.167302 7 H 3.425105 3.882075 4.284733 2.167307 2.385112 8 C 3.096193 2.909096 4.177519 2.520049 3.425062 9 H 2.908819 2.351089 3.969303 2.829675 3.881768 10 H 4.177537 3.969567 5.255735 3.495495 4.284760 6 7 8 9 10 6 C 0.000000 7 H 1.089520 0.000000 8 C 1.339463 2.084834 0.000000 9 H 2.132505 3.075948 1.087457 0.000000 10 H 2.117494 2.413264 1.085811 1.843863 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339466 0.924634 0.000000 2 1 0 1.924950 0.008194 0.000000 3 1 0 1.904428 1.851878 0.000000 4 6 0 0.000000 0.926243 0.000000 5 1 0 -0.508409 1.889872 0.000000 6 6 0 -0.893896 -0.242872 0.000000 7 1 0 -1.957103 -0.004869 0.000000 8 6 0 -0.541077 -1.535034 0.000000 9 1 0 0.496856 -1.859470 0.000000 10 1 0 -1.287681 -2.323429 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5175546 5.6100082 4.4498527 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4376201909 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.07D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\CIS_BUTADIENE_MOS_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.795847 0.000000 0.000000 0.605498 Ang= 74.53 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=5398522. 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) = -155.985952283 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000920230 0.000287496 0.000000000 2 1 -0.000364442 0.000111355 0.000000000 3 1 -0.000247485 -0.000253496 0.000000000 4 6 -0.000448805 0.000147419 0.000000000 5 1 0.000016124 -0.000117207 0.000000000 6 6 0.000072989 -0.000474587 0.000000000 7 1 -0.000117170 0.000038363 0.000000000 8 6 0.000410910 0.000758297 0.000000000 9 1 0.000049712 -0.000308126 0.000000000 10 1 -0.000292063 -0.000189515 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920230 RMS 0.000296963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000492582 RMS 0.000184527 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.45D-05 DEPred=-7.18D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 5.7771D-01 7.1179D-02 Trust test= 1.18D+00 RLast= 2.37D-02 DXMaxT set to 3.44D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01434 0.02211 0.02211 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.13434 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16383 0.21994 0.22930 Eigenvalues --- 0.32571 0.33106 0.33701 0.33939 0.33944 Eigenvalues --- 0.34346 0.41045 0.58326 0.59590 RFO step: Lambda=-4.03591333D-06 EMin= 1.43428409D-02 Quartic linear search produced a step of 0.12605. Iteration 1 RMS(Cart)= 0.00213507 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05507 -0.00010 0.00027 -0.00068 -0.00042 2.05466 R2 2.05187 0.00008 -0.00007 0.00024 0.00017 2.05204 R3 2.53123 0.00030 -0.00011 0.00073 0.00062 2.53185 R4 2.05890 0.00010 0.00005 0.00015 0.00021 2.05911 R5 2.78110 -0.00021 -0.00105 0.00054 -0.00051 2.78059 R6 2.05890 0.00010 0.00005 0.00017 0.00022 2.05912 R7 2.53122 0.00031 -0.00011 0.00074 0.00063 2.53185 R8 2.05500 -0.00004 0.00025 -0.00047 -0.00022 2.05477 R9 2.05189 0.00007 -0.00006 0.00018 0.00012 2.05200 A1 2.02586 0.00049 0.00099 0.00259 0.00358 2.02944 A2 2.14051 -0.00026 -0.00027 -0.00160 -0.00187 2.13864 A3 2.11682 -0.00023 -0.00072 -0.00099 -0.00171 2.11511 A4 2.05748 0.00007 0.00094 -0.00081 0.00013 2.05761 A5 2.22237 -0.00026 -0.00113 -0.00014 -0.00127 2.22110 A6 2.00334 0.00019 0.00019 0.00095 0.00114 2.00447 A7 2.00335 0.00019 0.00019 0.00094 0.00113 2.00448 A8 2.22227 -0.00022 -0.00115 0.00007 -0.00107 2.22120 A9 2.05757 0.00004 0.00095 -0.00101 -0.00006 2.05751 A10 2.14030 -0.00020 -0.00030 -0.00116 -0.00146 2.13884 A11 2.11686 -0.00024 -0.00072 -0.00103 -0.00175 2.11512 A12 2.02602 0.00044 0.00102 0.00219 0.00321 2.02923 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.006011 0.001800 NO RMS Displacement 0.002135 0.001200 NO Predicted change in Energy=-3.332141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359544 -0.896087 0.000000 2 1 0 1.925600 0.032221 0.000000 3 1 0 1.940560 -1.813466 0.000000 4 6 0 0.020023 -0.923236 0.000000 5 1 0 -0.470098 -1.896418 0.000000 6 6 0 -0.894372 0.229574 0.000000 7 1 0 -1.953579 -0.026142 0.000000 8 6 0 -0.563132 1.527779 0.000000 9 1 0 0.469615 1.867986 0.000000 10 1 0 -1.324217 2.302292 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087279 0.000000 3 H 1.085893 1.845747 0.000000 4 C 1.339796 2.131695 2.116830 0.000000 5 H 2.085247 3.075552 2.412085 1.089633 0.000000 6 C 2.519375 2.826870 3.494403 1.471425 2.167914 7 H 3.425433 3.879618 4.284722 2.167921 2.387184 8 C 3.093834 2.903529 4.175211 2.519434 3.425461 9 H 2.903803 2.343059 3.964437 2.827199 3.879922 10 H 4.175188 3.964156 5.253402 3.494426 4.284703 6 7 8 9 10 6 C 0.000000 7 H 1.089638 0.000000 8 C 1.339797 2.085190 0.000000 9 H 2.131867 3.075645 1.087339 0.000000 10 H 2.116820 2.411991 1.085873 1.845659 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540698 1.534196 0.000000 2 1 0 0.497798 1.856221 0.000000 3 1 0 -1.288267 2.321790 0.000000 4 6 0 -0.894387 0.241927 0.000000 5 1 0 -1.957839 0.004502 0.000000 6 6 0 0.000000 -0.926474 0.000000 7 1 0 -0.506820 -1.891069 0.000000 8 6 0 1.339792 -0.922543 0.000000 9 1 0 1.922073 -0.004254 0.000000 10 1 0 1.904819 -1.849832 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4915705 5.6174109 4.4533942 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4504212603 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.06D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\CIS_BUTADIENE_MOS_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.794249 0.000000 0.000000 -0.607592 Ang= -74.83 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5398522. 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) = -155.985956048 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000146796 -0.000046430 0.000000000 2 1 -0.000012300 0.000025157 0.000000000 3 1 -0.000066097 -0.000013228 0.000000000 4 6 -0.000091141 0.000057377 0.000000000 5 1 0.000005904 -0.000023159 0.000000000 6 6 0.000002297 -0.000095767 0.000000000 7 1 -0.000013345 0.000013246 0.000000000 8 6 0.000088662 0.000232011 0.000000000 9 1 -0.000012770 -0.000095064 0.000000000 10 1 -0.000048007 -0.000054144 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232011 RMS 0.000065028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112589 RMS 0.000037354 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.76D-06 DEPred=-3.33D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-03 DXNew= 5.7771D-01 1.9324D-02 Trust test= 1.13D+00 RLast= 6.44D-03 DXMaxT set to 3.44D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01434 0.02211 0.02211 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.11335 0.16000 0.16000 Eigenvalues --- 0.16002 0.16221 0.16372 0.22031 0.24401 Eigenvalues --- 0.32949 0.33107 0.33777 0.33940 0.34057 Eigenvalues --- 0.34520 0.40375 0.58326 0.58484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.10570364D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15554 -0.15554 Iteration 1 RMS(Cart)= 0.00029854 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.81D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05466 0.00002 -0.00006 0.00012 0.00005 2.05471 R2 2.05204 -0.00003 0.00003 -0.00013 -0.00010 2.05194 R3 2.53185 0.00008 0.00010 0.00008 0.00018 2.53203 R4 2.05911 0.00002 0.00003 0.00001 0.00004 2.05915 R5 2.78059 -0.00001 -0.00008 0.00002 -0.00006 2.78053 R6 2.05912 0.00001 0.00003 -0.00001 0.00003 2.05914 R7 2.53185 0.00008 0.00010 0.00008 0.00018 2.53203 R8 2.05477 -0.00005 -0.00003 -0.00014 -0.00018 2.05460 R9 2.05200 0.00000 0.00002 -0.00004 -0.00003 2.05198 A1 2.02944 0.00006 0.00056 0.00002 0.00058 2.03002 A2 2.13864 0.00000 -0.00029 0.00020 -0.00009 2.13854 A3 2.11511 -0.00005 -0.00027 -0.00022 -0.00049 2.11462 A4 2.05761 -0.00005 0.00002 -0.00030 -0.00028 2.05733 A5 2.22110 0.00005 -0.00020 0.00038 0.00019 2.22129 A6 2.00447 0.00000 0.00018 -0.00008 0.00010 2.00457 A7 2.00448 0.00000 0.00018 -0.00009 0.00008 2.00456 A8 2.22120 0.00001 -0.00017 0.00017 0.00001 2.22120 A9 2.05751 -0.00002 -0.00001 -0.00008 -0.00009 2.05742 A10 2.13884 -0.00006 -0.00023 -0.00026 -0.00048 2.13836 A11 2.11512 -0.00006 -0.00027 -0.00022 -0.00049 2.11462 A12 2.02923 0.00011 0.00050 0.00048 0.00098 2.03020 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000823 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-1.444200D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0859 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3398 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0896 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4714 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0896 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3398 -DE/DX = 0.0001 ! ! R8 R(8,9) 1.0873 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2785 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 122.5348 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1867 -DE/DX = -0.0001 ! ! A4 A(1,4,5) 117.8922 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.2599 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.8479 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.8482 -DE/DX = 0.0 ! ! A8 A(4,6,8) 127.2652 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.8865 -DE/DX = 0.0 ! ! A10 A(6,8,9) 122.5466 -DE/DX = -0.0001 ! ! A11 A(6,8,10) 121.1872 -DE/DX = -0.0001 ! ! A12 A(9,8,10) 116.2662 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359544 -0.896087 0.000000 2 1 0 1.925600 0.032221 0.000000 3 1 0 1.940560 -1.813466 0.000000 4 6 0 0.020023 -0.923236 0.000000 5 1 0 -0.470098 -1.896418 0.000000 6 6 0 -0.894372 0.229574 0.000000 7 1 0 -1.953579 -0.026142 0.000000 8 6 0 -0.563132 1.527779 0.000000 9 1 0 0.469615 1.867986 0.000000 10 1 0 -1.324217 2.302292 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087279 0.000000 3 H 1.085893 1.845747 0.000000 4 C 1.339796 2.131695 2.116830 0.000000 5 H 2.085247 3.075552 2.412085 1.089633 0.000000 6 C 2.519375 2.826870 3.494403 1.471425 2.167914 7 H 3.425433 3.879618 4.284722 2.167921 2.387184 8 C 3.093834 2.903529 4.175211 2.519434 3.425461 9 H 2.903803 2.343059 3.964437 2.827199 3.879922 10 H 4.175188 3.964156 5.253402 3.494426 4.284703 6 7 8 9 10 6 C 0.000000 7 H 1.089638 0.000000 8 C 1.339797 2.085190 0.000000 9 H 2.131867 3.075645 1.087339 0.000000 10 H 2.116820 2.411991 1.085873 1.845659 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540698 1.534196 0.000000 2 1 0 0.497798 1.856221 0.000000 3 1 0 -1.288267 2.321790 0.000000 4 6 0 -0.894387 0.241927 0.000000 5 1 0 -1.957839 0.004502 0.000000 6 6 0 0.000000 -0.926474 0.000000 7 1 0 -0.506820 -1.891069 0.000000 8 6 0 1.339792 -0.922543 0.000000 9 1 0 1.922073 -0.004254 0.000000 10 1 0 1.904819 -1.849832 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4915705 5.6174109 4.4533942 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (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 -- -10.19201 -10.19170 -10.18282 -10.18281 -0.79826 Alpha occ. eigenvalues -- -0.72473 -0.61823 -0.52665 -0.48752 -0.43661 Alpha occ. eigenvalues -- -0.41614 -0.35980 -0.34780 -0.31709 -0.22735 Alpha virt. eigenvalues -- -0.03012 0.09644 0.10084 0.11473 0.15316 Alpha virt. eigenvalues -- 0.19203 0.20158 0.21004 0.30627 0.34061 Alpha virt. eigenvalues -- 0.43260 0.46724 0.52742 0.53215 0.58673 Alpha virt. eigenvalues -- 0.59540 0.62695 0.64102 0.67726 0.68963 Alpha virt. eigenvalues -- 0.69326 0.83369 0.86038 0.88101 0.89351 Alpha virt. eigenvalues -- 0.93023 0.95615 0.98676 1.05502 1.07752 Alpha virt. eigenvalues -- 1.18331 1.23830 1.34037 1.45807 1.48267 Alpha virt. eigenvalues -- 1.52121 1.65586 1.75249 1.77704 1.87987 Alpha virt. eigenvalues -- 1.96082 2.00784 2.10501 2.16320 2.21968 Alpha virt. eigenvalues -- 2.25194 2.27883 2.54173 2.55007 2.55389 Alpha virt. eigenvalues -- 2.62133 2.86574 3.07940 4.06620 4.14860 Alpha virt. eigenvalues -- 4.20068 4.48265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057261 0.364820 0.364728 0.653750 -0.057734 -0.038768 2 H 0.364820 0.566534 -0.043116 -0.030954 0.006018 -0.012456 3 H 0.364728 -0.043116 0.558582 -0.020396 -0.008377 0.004446 4 C 0.653750 -0.030954 -0.020396 4.752865 0.364296 0.448136 5 H -0.057734 0.006018 -0.008377 0.364296 0.612888 -0.043444 6 C -0.038768 -0.012456 0.004446 0.448136 -0.043444 4.752909 7 H 0.006465 0.000017 -0.000167 -0.043442 -0.006890 0.364296 8 C -0.021282 0.005194 0.000081 -0.038769 0.006466 0.653731 9 H 0.005187 0.003283 -0.000102 -0.012446 0.000017 -0.030952 10 H 0.000081 -0.000102 0.000001 0.004446 -0.000167 -0.020393 7 8 9 10 1 C 0.006465 -0.021282 0.005187 0.000081 2 H 0.000017 0.005194 0.003283 -0.000102 3 H -0.000167 0.000081 -0.000102 0.000001 4 C -0.043442 -0.038769 -0.012446 0.004446 5 H -0.006890 0.006466 0.000017 -0.000167 6 C 0.364296 0.653731 -0.030952 -0.020393 7 H 0.612884 -0.057727 0.006017 -0.008379 8 C -0.057727 5.057258 0.364822 0.364723 9 H 0.006017 0.364822 0.566560 -0.043130 10 H -0.008379 0.364723 -0.043130 0.558604 Mulliken charges: 1 1 C -0.334510 2 H 0.140762 3 H 0.144319 4 C -0.077486 5 H 0.126927 6 C -0.077504 7 H 0.126926 8 C -0.334497 9 H 0.140745 10 H 0.144316 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049429 4 C 0.049442 6 C 0.049423 8 C -0.049435 Electronic spatial extent (au): = 308.6368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0675 Y= -0.0516 Z= 0.0000 Tot= 0.0850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5613 YY= -22.6338 ZZ= -27.9017 XY= 0.1331 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8043 YY= 1.7318 ZZ= -3.5361 XY= 0.1331 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2404 YYY= -0.1881 ZZZ= 0.0000 XYY= -0.0779 XXY= -0.0551 XXZ= 0.0000 XZZ= -0.1672 YZZ= -0.1280 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.5287 YYYY= -207.6440 ZZZZ= -28.9103 XXXY= 42.3647 XXXZ= 0.0000 YYYX= 39.1876 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.2347 XXZZ= -36.3470 YYZZ= -45.7765 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 17.4328 N-N= 1.044504212603D+02 E-N=-5.693510548061D+02 KE= 1.543943862244D+02 Symmetry A' KE= 1.501632460836D+02 Symmetry A" KE= 4.231140140714D+00 1|1| IMPERIAL COLLEGE-CHWS-144|FOpt|RB3LYP|6-31G(d)|C4H6|SI211|21-Mar- 2014|0||# opt freq b3lyp/6-31g(d) geom=connectivity||Cis Butadiene MOs Maybe negative||0,1|C,1.359543929,-0.8960866147,0.|H,1.9256000627,0.0 322211288,0.|H,1.9405596439,-1.8134657293,0.|C,0.0200226824,-0.9232364 294,0.|H,-0.470098289,-1.896417903,0.|C,-0.8943721724,0.2295741116,0.| H,-1.9535793839,-0.0261424106,0.|C,-0.5631315895,1.5277793518,0.|H,0.4 696153864,1.8679857904,0.|H,-1.3242172696,2.3022917045,0.||Version=EM6 4W-G09RevD.01|State=1-A'|HF=-155.985956|RMSD=7.454e-009|RMSF=6.503e-00 5|Dipole=-0.0261918,-0.0207846,0.|Quadrupole=1.3376747,1.2913133,-2.62 8988,0.0999363,0.,0.|PG=CS [SG(C4H6)]||@ CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 21 12:26:36 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\si211\3rdyearphyscomp\CIS_BUTADIENE_MOS_631.chk" -------------------------------- Cis Butadiene MOs Maybe negative -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.359543929,-0.8960866147,0. H,0,1.9256000627,0.0322211288,0. H,0,1.9405596439,-1.8134657293,0. C,0,0.0200226824,-0.9232364294,0. H,0,-0.470098289,-1.896417903,0. C,0,-0.8943721724,0.2295741116,0. H,0,-1.9535793839,-0.0261424106,0. C,0,-0.5631315895,1.5277793518,0. H,0,0.4696153864,1.8679857904,0. H,0,-1.3242172696,2.3022917045,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0859 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3398 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0896 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4714 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3398 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0873 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.2785 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.5348 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.1867 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 117.8922 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 127.2599 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.8479 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.8482 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 127.2652 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.8865 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 122.5466 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 121.1872 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 116.2662 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0 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 1.359544 -0.896087 0.000000 2 1 0 1.925600 0.032221 0.000000 3 1 0 1.940560 -1.813466 0.000000 4 6 0 0.020023 -0.923236 0.000000 5 1 0 -0.470098 -1.896418 0.000000 6 6 0 -0.894372 0.229574 0.000000 7 1 0 -1.953579 -0.026142 0.000000 8 6 0 -0.563132 1.527779 0.000000 9 1 0 0.469615 1.867986 0.000000 10 1 0 -1.324217 2.302292 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087279 0.000000 3 H 1.085893 1.845747 0.000000 4 C 1.339796 2.131695 2.116830 0.000000 5 H 2.085247 3.075552 2.412085 1.089633 0.000000 6 C 2.519375 2.826870 3.494403 1.471425 2.167914 7 H 3.425433 3.879618 4.284722 2.167921 2.387184 8 C 3.093834 2.903529 4.175211 2.519434 3.425461 9 H 2.903803 2.343059 3.964437 2.827199 3.879922 10 H 4.175188 3.964156 5.253402 3.494426 4.284703 6 7 8 9 10 6 C 0.000000 7 H 1.089638 0.000000 8 C 1.339797 2.085190 0.000000 9 H 2.131867 3.075645 1.087339 0.000000 10 H 2.116820 2.411991 1.085873 1.845659 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540698 1.534196 0.000000 2 1 0 0.497798 1.856221 0.000000 3 1 0 -1.288267 2.321790 0.000000 4 6 0 -0.894387 0.241927 0.000000 5 1 0 -1.957839 0.004502 0.000000 6 6 0 0.000000 -0.926474 0.000000 7 1 0 -0.506820 -1.891069 0.000000 8 6 0 1.339792 -0.922543 0.000000 9 1 0 1.922073 -0.004254 0.000000 10 1 0 1.904819 -1.849832 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4915705 5.6174109 4.4533942 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4504212603 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.06D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\CIS_BUTADIENE_MOS_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=5398522. 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) = -155.985956048 A.U. after 1 cycles NFock= 1 Conv=0.80D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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 symmetry-blocked form, NReq=5366636. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.59D-15 3.03D-09 XBig12= 5.98D+01 4.84D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.59D-15 3.03D-09 XBig12= 5.97D+00 5.77D-01. 30 vectors produced by pass 2 Test12= 2.59D-15 3.03D-09 XBig12= 4.84D-02 5.97D-02. 30 vectors produced by pass 3 Test12= 2.59D-15 3.03D-09 XBig12= 5.77D-05 1.47D-03. 30 vectors produced by pass 4 Test12= 2.59D-15 3.03D-09 XBig12= 3.11D-08 2.81D-05. 9 vectors produced by pass 5 Test12= 2.59D-15 3.03D-09 XBig12= 1.40D-11 6.41D-07. 3 vectors produced by pass 6 Test12= 2.59D-15 3.03D-09 XBig12= 8.13D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 162 with 33 vectors. Isotropic polarizability for W= 0.000000 41.22 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') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (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 -- -10.19201 -10.19170 -10.18282 -10.18281 -0.79826 Alpha occ. eigenvalues -- -0.72473 -0.61823 -0.52665 -0.48752 -0.43661 Alpha occ. eigenvalues -- -0.41614 -0.35980 -0.34780 -0.31709 -0.22735 Alpha virt. eigenvalues -- -0.03012 0.09644 0.10084 0.11473 0.15316 Alpha virt. eigenvalues -- 0.19203 0.20158 0.21004 0.30627 0.34061 Alpha virt. eigenvalues -- 0.43260 0.46724 0.52742 0.53215 0.58673 Alpha virt. eigenvalues -- 0.59540 0.62695 0.64102 0.67726 0.68963 Alpha virt. eigenvalues -- 0.69326 0.83369 0.86038 0.88101 0.89351 Alpha virt. eigenvalues -- 0.93023 0.95615 0.98676 1.05502 1.07752 Alpha virt. eigenvalues -- 1.18331 1.23830 1.34037 1.45807 1.48267 Alpha virt. eigenvalues -- 1.52121 1.65586 1.75249 1.77704 1.87987 Alpha virt. eigenvalues -- 1.96082 2.00784 2.10501 2.16320 2.21968 Alpha virt. eigenvalues -- 2.25194 2.27883 2.54173 2.55007 2.55389 Alpha virt. eigenvalues -- 2.62133 2.86574 3.07940 4.06620 4.14860 Alpha virt. eigenvalues -- 4.20068 4.48265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057261 0.364820 0.364728 0.653750 -0.057734 -0.038768 2 H 0.364820 0.566534 -0.043116 -0.030954 0.006018 -0.012456 3 H 0.364728 -0.043116 0.558582 -0.020396 -0.008377 0.004446 4 C 0.653750 -0.030954 -0.020396 4.752864 0.364296 0.448135 5 H -0.057734 0.006018 -0.008377 0.364296 0.612888 -0.043444 6 C -0.038768 -0.012456 0.004446 0.448135 -0.043444 4.752910 7 H 0.006465 0.000017 -0.000167 -0.043442 -0.006890 0.364296 8 C -0.021282 0.005194 0.000081 -0.038769 0.006466 0.653731 9 H 0.005187 0.003283 -0.000102 -0.012446 0.000017 -0.030952 10 H 0.000081 -0.000102 0.000001 0.004446 -0.000167 -0.020393 7 8 9 10 1 C 0.006465 -0.021282 0.005187 0.000081 2 H 0.000017 0.005194 0.003283 -0.000102 3 H -0.000167 0.000081 -0.000102 0.000001 4 C -0.043442 -0.038769 -0.012446 0.004446 5 H -0.006890 0.006466 0.000017 -0.000167 6 C 0.364296 0.653731 -0.030952 -0.020393 7 H 0.612884 -0.057727 0.006017 -0.008379 8 C -0.057727 5.057256 0.364822 0.364723 9 H 0.006017 0.364822 0.566561 -0.043130 10 H -0.008379 0.364723 -0.043130 0.558604 Mulliken charges: 1 1 C -0.334511 2 H 0.140762 3 H 0.144319 4 C -0.077485 5 H 0.126927 6 C -0.077505 7 H 0.126927 8 C -0.334495 9 H 0.140745 10 H 0.144316 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049429 4 C 0.049442 6 C 0.049422 8 C -0.049434 APT charges: 1 1 C -0.114613 2 H 0.026749 3 H 0.026632 4 C 0.066515 5 H -0.005281 6 C 0.066584 7 H -0.005313 8 C -0.114559 9 H 0.026679 10 H 0.026608 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.061232 4 C 0.061233 6 C 0.061270 8 C -0.061272 Electronic spatial extent (au): = 308.6368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0675 Y= -0.0516 Z= 0.0000 Tot= 0.0850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5613 YY= -22.6338 ZZ= -27.9017 XY= 0.1331 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8043 YY= 1.7318 ZZ= -3.5361 XY= 0.1331 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2404 YYY= -0.1881 ZZZ= 0.0000 XYY= -0.0779 XXY= -0.0551 XXZ= 0.0000 XZZ= -0.1672 YZZ= -0.1280 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.5287 YYYY= -207.6440 ZZZZ= -28.9103 XXXY= 42.3647 XXXZ= 0.0000 YYYX= 39.1876 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.2347 XXZZ= -36.3470 YYZZ= -45.7765 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 17.4328 N-N= 1.044504212603D+02 E-N=-5.693510557539D+02 KE= 1.543943863792D+02 Symmetry A' KE= 1.501632461799D+02 Symmetry A" KE= 4.231140199257D+00 Exact polarizability: 51.944 -8.000 56.271 0.000 0.000 15.435 Approx polarizability: 78.954 -9.769 84.237 0.000 0.000 21.396 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -125.1552 -8.8504 -0.0009 -0.0007 -0.0004 11.1271 Low frequencies --- 14.6697 297.2213 517.9477 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4409593 0.5755244 3.9479782 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 -- -125.0673 297.2213 517.9476 Red. masses -- 1.4360 2.5687 1.1877 Frc consts -- 0.0132 0.1337 0.1877 IR Inten -- 0.0000 0.0147 11.2602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.20 -0.14 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.49 0.28 -0.41 0.00 0.00 0.00 -0.33 3 1 0.00 0.00 -0.16 0.41 0.05 0.00 0.00 0.00 0.53 4 6 0.00 0.00 -0.12 -0.08 -0.06 0.00 0.00 0.00 -0.08 5 1 0.00 0.00 -0.46 -0.10 0.07 0.00 0.00 0.00 0.32 6 6 0.00 0.00 0.12 -0.08 -0.06 0.00 0.00 0.00 -0.08 7 1 0.00 0.00 0.46 0.04 -0.12 0.00 0.00 0.00 0.31 8 6 0.00 0.00 -0.08 -0.09 0.23 0.00 0.00 0.00 0.04 9 1 0.00 0.00 -0.49 -0.32 0.38 0.00 0.00 0.00 -0.33 10 1 0.00 0.00 0.16 0.16 0.38 0.00 0.00 0.00 0.54 4 5 6 A' A" A' Frequencies -- 569.4240 748.4946 889.0402 Red. masses -- 2.0830 1.7485 2.1219 Frc consts -- 0.3979 0.5772 0.9881 IR Inten -- 4.9429 0.0000 0.0493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.00 0.00 0.00 -0.01 -0.06 0.13 0.00 2 1 -0.13 0.51 0.00 0.00 0.00 0.27 0.08 -0.29 0.00 3 1 -0.31 -0.20 0.00 0.00 0.00 -0.63 0.31 0.49 0.00 4 6 0.20 0.01 0.00 0.00 0.00 0.18 -0.15 0.09 0.00 5 1 0.18 0.11 0.00 0.00 0.00 -0.07 -0.14 0.05 0.00 6 6 -0.06 -0.19 0.00 0.00 0.00 -0.18 0.05 -0.17 0.00 7 1 -0.16 -0.14 0.00 0.00 0.00 0.07 0.01 -0.15 0.00 8 6 -0.09 0.03 0.00 0.00 0.00 0.01 0.11 -0.09 0.00 9 1 -0.46 0.26 0.00 0.00 0.00 -0.27 -0.26 0.15 0.00 10 1 0.27 0.24 0.00 0.00 0.00 0.62 0.55 0.17 0.00 7 8 9 A" A" A" Frequencies -- 928.0785 930.3822 1038.2381 Red. masses -- 1.4182 1.3662 1.0912 Frc consts -- 0.7197 0.6967 0.6930 IR Inten -- 2.9456 66.8258 23.8861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.14 0.00 0.00 0.00 2 1 0.00 0.00 -0.41 0.00 0.00 -0.58 0.00 0.00 -0.26 3 1 0.00 0.00 -0.34 0.00 0.00 -0.58 0.00 0.00 0.17 4 6 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.04 5 1 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.37 6 6 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.08 7 1 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.71 8 6 0.00 0.00 -0.15 0.00 0.00 0.09 0.00 0.00 0.00 9 1 0.00 0.00 0.61 0.00 0.00 -0.37 0.00 0.00 -0.42 10 1 0.00 0.00 0.55 0.00 0.00 -0.40 0.00 0.00 0.27 10 11 12 A" A' A' Frequencies -- 1040.3511 1074.0804 1122.0569 Red. masses -- 1.1201 1.4489 1.6096 Frc consts -- 0.7143 0.9849 1.1940 IR Inten -- 2.1110 0.0100 9.9470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.03 0.00 0.09 -0.08 0.00 2 1 0.00 0.00 -0.39 0.05 -0.41 0.00 -0.06 0.34 0.00 3 1 0.00 0.00 0.25 0.18 0.20 0.00 -0.28 -0.43 0.00 4 6 0.00 0.00 0.09 0.12 -0.03 0.00 -0.11 0.02 0.00 5 1 0.00 0.00 -0.74 0.21 -0.44 0.00 -0.16 0.25 0.00 6 6 0.00 0.00 -0.05 0.00 0.12 0.00 0.01 0.11 0.00 7 1 0.00 0.00 0.42 -0.37 0.32 0.00 -0.20 0.22 0.00 8 6 0.00 0.00 0.00 -0.04 -0.06 0.00 0.06 -0.11 0.00 9 1 0.00 0.00 0.18 -0.38 0.15 0.00 -0.32 0.14 0.00 10 1 0.00 0.00 -0.12 0.24 0.12 0.00 0.49 0.16 0.00 13 14 15 A' A' A' Frequencies -- 1331.3438 1374.5954 1462.3025 Red. masses -- 1.2797 1.2646 1.1546 Frc consts -- 1.3365 1.4078 1.4546 IR Inten -- 0.2947 0.5064 2.9010 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.00 -0.07 -0.04 0.00 -0.02 -0.03 0.00 2 1 -0.01 0.34 0.00 0.02 -0.33 0.00 -0.14 0.41 0.00 3 1 0.05 0.05 0.00 -0.04 -0.03 0.00 0.34 0.34 0.00 4 6 -0.06 -0.03 0.00 0.07 0.03 0.00 -0.01 -0.08 0.00 5 1 0.07 -0.61 0.00 -0.05 0.61 0.00 -0.09 0.28 0.00 6 6 0.04 0.05 0.00 0.04 0.06 0.00 0.07 -0.01 0.00 7 1 0.56 -0.22 0.00 0.58 -0.21 0.00 -0.24 0.16 0.00 8 6 -0.07 -0.05 0.00 -0.06 -0.05 0.00 0.03 0.01 0.00 9 1 -0.32 0.10 0.00 -0.32 0.10 0.00 -0.35 0.23 0.00 10 1 -0.07 -0.04 0.00 -0.04 -0.03 0.00 -0.40 -0.24 0.00 16 17 18 A' A' A' Frequencies -- 1489.6680 1691.4682 1725.0283 Red. masses -- 1.3014 4.2608 3.6347 Frc consts -- 1.7015 7.1824 6.3725 IR Inten -- 6.7330 1.7643 0.8306 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 -0.05 -0.25 0.00 0.06 0.22 0.00 2 1 0.14 -0.38 0.00 -0.26 0.37 0.00 0.23 -0.24 0.00 3 1 -0.37 -0.37 0.00 0.33 0.09 0.00 -0.31 -0.09 0.00 4 6 -0.04 0.10 0.00 -0.02 0.29 0.00 -0.07 -0.25 0.00 5 1 0.03 -0.20 0.00 0.10 -0.14 0.00 -0.22 0.34 0.00 6 6 0.09 -0.07 0.00 0.27 -0.09 0.00 0.26 0.00 0.00 7 1 -0.19 0.08 0.00 -0.11 0.13 0.00 -0.27 0.31 0.00 8 6 0.02 0.02 0.00 -0.25 0.02 0.00 -0.23 0.00 0.00 9 1 -0.34 0.23 0.00 0.29 -0.35 0.00 0.18 -0.29 0.00 10 1 -0.47 -0.26 0.00 0.17 0.29 0.00 0.17 0.28 0.00 19 20 21 A' A' A' Frequencies -- 3148.8256 3162.7221 3165.8581 Red. masses -- 1.0840 1.0705 1.0639 Frc consts -- 6.3324 6.3088 6.2828 IR Inten -- 12.4088 39.6094 4.2552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.02 0.04 0.00 2 1 0.04 0.01 0.00 0.28 0.08 0.00 -0.53 -0.16 0.00 3 1 -0.09 0.09 0.00 -0.23 0.23 0.00 0.30 -0.30 0.00 4 6 -0.06 -0.01 0.00 -0.04 -0.01 0.00 -0.01 -0.01 0.00 5 1 0.68 0.15 0.00 0.52 0.11 0.00 0.07 0.02 0.00 6 6 0.03 0.05 0.00 -0.02 -0.04 0.00 0.01 0.01 0.00 7 1 -0.32 -0.61 0.00 0.25 0.48 0.00 -0.06 -0.12 0.00 8 6 0.01 -0.01 0.00 -0.03 0.00 0.00 -0.05 -0.01 0.00 9 1 -0.02 -0.04 0.00 0.17 0.28 0.00 0.29 0.47 0.00 10 1 -0.06 0.11 0.00 0.18 -0.31 0.00 0.21 -0.36 0.00 22 23 24 A' A' A' Frequencies -- 3173.2063 3244.4328 3247.8178 Red. masses -- 1.0788 1.1156 1.1160 Frc consts -- 6.4003 6.9187 6.9358 IR Inten -- 0.7213 19.4117 11.7764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.06 0.02 0.00 0.07 -0.02 0.00 2 1 0.44 0.13 0.00 0.39 0.12 0.00 -0.44 -0.14 0.00 3 1 -0.22 0.23 0.00 0.36 -0.38 0.00 -0.38 0.41 0.00 4 6 0.04 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.43 -0.09 0.00 0.07 0.02 0.00 -0.09 -0.02 0.00 6 6 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 1 -0.20 -0.39 0.00 -0.04 -0.07 0.00 -0.04 -0.07 0.00 8 6 -0.04 -0.01 0.00 -0.01 0.07 0.00 0.00 0.07 0.00 9 1 0.23 0.38 0.00 -0.24 -0.38 0.00 -0.23 -0.36 0.00 10 1 0.15 -0.26 0.00 0.30 -0.49 0.00 0.27 -0.44 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.97438 321.27634 405.25072 X -0.60783 0.79407 0.00000 Y 0.79407 0.60783 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03143 0.26959 0.21373 Rotational constants (GHZ): 21.49157 5.61741 4.45339 1 imaginary frequencies ignored. Zero-point vibrational energy 223537.7 (Joules/Mol) 53.42679 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 427.63 745.21 819.27 1076.92 1279.13 (Kelvin) 1335.30 1338.61 1493.79 1496.83 1545.36 1614.39 1915.50 1977.73 2103.92 2143.30 2433.64 2481.93 4530.45 4550.45 4554.96 4565.53 4668.01 4672.88 Zero-point correction= 0.085141 (Hartree/Particle) Thermal correction to Energy= 0.089180 Thermal correction to Enthalpy= 0.090125 Thermal correction to Gibbs Free Energy= 0.059071 Sum of electronic and zero-point Energies= -155.900815 Sum of electronic and thermal Energies= -155.896776 Sum of electronic and thermal Enthalpies= -155.895831 Sum of electronic and thermal Free Energies= -155.926885 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.962 13.846 65.357 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.907 Vibrational 54.184 7.884 3.566 Vibration 1 0.691 1.679 1.433 Vibration 2 0.873 1.210 0.615 Vibration 3 0.925 1.097 0.505 Q Log10(Q) Ln(Q) Total Bot 0.674621D-27 -27.170940 -62.563402 Total V=0 0.979766D+12 11.991122 27.610580 Vib (Bot) 0.115406D-38 -38.937773 -89.657536 Vib (Bot) 1 0.640846D+00 -0.193246 -0.444966 Vib (Bot) 2 0.312227D+00 -0.505529 -1.164024 Vib (Bot) 3 0.270436D+00 -0.567935 -1.307718 Vib (V=0) 0.167606D+01 0.224289 0.516445 Vib (V=0) 1 0.131282D+01 0.118207 0.272181 Vib (V=0) 2 0.108948D+01 0.037219 0.085700 Vib (V=0) 3 0.106845D+01 0.028754 0.066209 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.374301D+05 4.573221 10.530231 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146881 -0.000046420 0.000000000 2 1 -0.000012291 0.000025172 0.000000000 3 1 -0.000066079 -0.000013259 0.000000000 4 6 -0.000091231 0.000057350 0.000000000 5 1 0.000005905 -0.000023169 0.000000000 6 6 0.000002307 -0.000095626 0.000000000 7 1 -0.000013367 0.000013221 0.000000000 8 6 0.000088664 0.000232018 0.000000000 9 1 -0.000012817 -0.000095092 0.000000000 10 1 -0.000047972 -0.000054196 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232018 RMS 0.000065034 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112606 RMS 0.000037361 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. ITU= 0 Eigenvalues --- -0.00224 0.02352 0.02427 0.02889 0.02976 Eigenvalues --- 0.03869 0.03893 0.10612 0.11048 0.11152 Eigenvalues --- 0.11553 0.13878 0.13940 0.17339 0.19456 Eigenvalues --- 0.34941 0.35357 0.35442 0.36088 0.36441 Eigenvalues --- 0.36602 0.36921 0.61177 0.62646 Eigenvalue 1 is -2.24D-03 should be greater than 0.000000 Eigenvector: D6 D5 D8 D7 D11 1 -0.52598 -0.49287 -0.49265 -0.45954 -0.08201 D1 D12 D3 D9 D2 1 -0.08049 -0.06119 -0.06075 -0.04802 -0.04627 Angle between quadratic step and forces= 25.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038825 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.35D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05466 0.00002 0.00000 0.00004 0.00004 2.05470 R2 2.05204 -0.00003 0.00000 -0.00009 -0.00009 2.05195 R3 2.53185 0.00008 0.00000 0.00018 0.00018 2.53202 R4 2.05911 0.00002 0.00000 0.00006 0.00006 2.05917 R5 2.78059 -0.00001 0.00000 -0.00012 -0.00012 2.78047 R6 2.05912 0.00001 0.00000 0.00003 0.00003 2.05915 R7 2.53185 0.00008 0.00000 0.00019 0.00019 2.53204 R8 2.05477 -0.00005 0.00000 -0.00016 -0.00016 2.05461 R9 2.05200 0.00000 0.00000 -0.00004 -0.00004 2.05196 A1 2.02944 0.00006 0.00000 0.00052 0.00052 2.02996 A2 2.13864 0.00000 0.00000 0.00000 0.00000 2.13863 A3 2.11511 -0.00005 0.00000 -0.00051 -0.00051 2.11460 A4 2.05761 -0.00005 0.00000 -0.00038 -0.00038 2.05723 A5 2.22110 0.00005 0.00000 0.00032 0.00032 2.22142 A6 2.00447 0.00000 0.00000 0.00007 0.00007 2.00454 A7 2.00448 0.00000 0.00000 0.00004 0.00004 2.00452 A8 2.22120 0.00001 0.00000 0.00004 0.00004 2.22124 A9 2.05751 -0.00002 0.00000 -0.00008 -0.00008 2.05743 A10 2.13884 -0.00006 0.00000 -0.00054 -0.00054 2.13830 A11 2.11512 -0.00006 0.00000 -0.00053 -0.00053 2.11459 A12 2.02923 0.00011 0.00000 0.00106 0.00106 2.03029 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001089 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-1.568703D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0859 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3398 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0896 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4714 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0896 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3398 -DE/DX = 0.0001 ! ! R8 R(8,9) 1.0873 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2785 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 122.5348 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1867 -DE/DX = -0.0001 ! ! A4 A(1,4,5) 117.8922 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.2599 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.8479 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.8482 -DE/DX = 0.0 ! ! A8 A(4,6,8) 127.2652 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.8865 -DE/DX = 0.0 ! ! A10 A(6,8,9) 122.5466 -DE/DX = -0.0001 ! ! A11 A(6,8,10) 121.1872 -DE/DX = -0.0001 ! ! A12 A(9,8,10) 116.2662 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-144|Freq|RB3LYP|6-31G(d)|C4H6|SI211|21-Mar- 2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Cis Butadiene MOs Maybe negative||0,1|C,1.359543929,-0.8960866 147,0.|H,1.9256000627,0.0322211288,0.|H,1.9405596439,-1.8134657293,0.| C,0.0200226824,-0.9232364294,0.|H,-0.470098289,-1.896417903,0.|C,-0.89 43721724,0.2295741116,0.|H,-1.9535793839,-0.0261424106,0.|C,-0.5631315 895,1.5277793518,0.|H,0.4696153864,1.8679857904,0.|H,-1.3242172696,2.3 022917045,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-155.985956|RMSD= 7.974e-009|RMSF=6.503e-005|ZeroPoint=0.085141|Thermal=0.0891804|Dipole =-0.0261928,-0.0207819,0.|DipoleDeriv=-0.0783542,0.0828643,0.,0.065891 3,0.0202969,0.,0.,0.,-0.2857821,0.0184121,-0.0411635,0.,-0.0804099,-0. 0724995,0.,0.,0.,0.1343349,0.0010542,0.061978,0.,0.0795023,-0.053053,0 .,0.,0.,0.131894,-0.0281713,0.0988314,0.,-0.095266,0.3192048,0.,0.,0., -0.0914891,-0.0116033,-0.0740422,0.,-0.0519863,-0.115309,0.,0.,0.,0.11 10684,0.3020668,-0.1725841,0.,0.0216412,-0.0108725,0.,0.,0.,-0.0914428 ,-0.1378526,-0.0224689,0.,-0.0445188,0.0108951,0.,0.,0.,0.1110173,0.04 81977,0.0364661,0.,0.0532115,-0.1060829,0.,0.,0.,-0.2857923,-0.0948063 ,-0.054025,0.,-0.0147077,0.0405558,0.,0.,0.,0.1342883,-0.0189432,0.084 144,0.,0.0666425,-0.0331357,0.,0.,0.,0.1319034|Polar=52.2209343,-8.070 3169,55.9938567,0.,0.,15.4345367|PG=CS [SG(C4H6)]|NImag=1||0.84586913, 0.00216174,0.64967526,0.,0.,0.10266216,-0.13198581,-0.12027774,0.,0.13 657480,-0.12266592,-0.26674310,0.,0.13559705,0.27963527,0.,0.,-0.03597 019,0.,0.,0.02195934,-0.13486275,0.12515949,0.,0.01042652,-0.01376489, 0.,0.14200863,0.12954974,-0.26771679,0.,0.01393408,-0.01684629,0.,-0.1 3922336,0.27711441,0.,0.,-0.03049563,0.,0.,0.00267629,0.,0.,0.02153245 ,-0.53600886,-0.01166260,0.,-0.01136600,-0.00152121,0.,-0.01412763,-0. 00359829,0.,0.83455252,-0.02594208,-0.11613445,0.,-0.03105143,0.003649 58,0.,0.02957740,0.00436101,0.,0.04273939,0.60413290,0.,0.,-0.04979996 ,0.,0.,0.00518337,0.,0.,0.00426353,0.,0.,0.13040311,-0.01468270,-0.032 06256,0.,-0.00531995,0.00045716,0.,0.00104993,0.00016460,0.,-0.1110774 4,-0.10822192,0.,0.12219101,0.00035801,0.00153979,0.,0.00049026,0.0013 8493,0.,0.00004248,0.00143496,0.,-0.10819846,-0.27599231,0.,0.11578880 ,0.29403820,0.,0.,0.00538008,0.,0.,0.01251915,0.,0.,-0.00802677,0.,0., -0.04055411,0.,0.,0.02669722,-0.02685568,0.02846265,0.,0.00183266,0.00 069103,0.,-0.00370024,-0.00058360,0.,-0.15874215,0.08117421,0.,0.00922 412,-0.01309699,0.,0.63511404,0.02686619,0.00432939,0.,-0.00026254,-0. 00110739,0.,-0.00298390,0.00124182,0.,0.04167665,-0.18746984,0.,0.0207 4534,-0.02078872,0.,0.08950140,0.80389570,0.,0.,0.00608973,0.,0.,-0.00 762094,0.,0.,0.01115181,0.,0.,-0.06228115,0.,0.,0.00315794,0.,0.,0.130 25002,-0.00017426,0.00425180,0.,0.00021427,-0.00023903,0.,-0.00098220, -0.00009504,0.,-0.01754729,-0.00684113,0.,0.00106085,0.00034997,0.,-0. 31545662,-0.06049251,0.,0.33650153,0.00162674,-0.00425645,0.,0.0000899 0,0.00012411,0.,0.00121620,0.00000237,0.,0.02700148,0.00597545,0.,-0.0 0015505,0.00100927,0.,-0.06055806,-0.07178008,0.,0.06576001,0.07988109 ,0.,0.,0.00150210,0.,0.,-0.00007909,0.,0.,0.00007700,0.,0.,0.00315151, 0.,0.,-0.00067424,0.,0.,-0.04048097,0.,0.,0.02662896,-0.00129776,0.004 22832,0.,-0.00081391,0.00042177,0.,-0.00031270,-0.00042462,0.,0.014971 72,0.01871147,0.,-0.00274162,0.00484853,0.,-0.14622826,-0.10284578,0., -0.00632780,-0.03397473,0.,0.66065853,-0.01102146,0.00025141,0.,-0.000 11839,0.00026713,0.,-0.00054626,-0.00006898,0.,0.01709346,-0.03753364, 0.,0.00222516,-0.00169309,0.,-0.11708025,-0.50598662,0.,-0.00160982,-0 .00681352,0.,0.04548481,0.83495211,0.,0.,0.00077655,0.,0.,0.00042507,0 .,0.,-0.00057916,0.,0.,0.00609385,0.,0.,0.00150231,0.,0.,-0.04980567,0 .,0.,0.00538517,0.,0.,0.10260835,0.00029330,0.00016635,0.,-0.00000776, 0.00097382,0.,0.00029181,0.00008552,0.,-0.00084984,0.00134919,0.,0.000 09599,-0.00021141,0.,-0.00434575,-0.00316425,0.,0.00124890,-0.00107560 ,0.,-0.31350925,-0.08020416,0.,0.33218868,-0.00038107,-0.00085888,0.,0 .00138800,-0.00058716,0.,0.00024573,0.00037826,0.,0.00036493,0.0016629 2,0.,0.00011862,0.00024666,0.,-0.03262584,-0.00340075,0.,-0.00103614,- 0.00517916,0.,-0.07785755,-0.08520078,0.,0.08981247,0.08396454,0.,0.,0 .00043422,0.,0.,0.00104148,0.,0.,-0.00013472,0.,0.,-0.00761496,0.,0.,- 0.00007955,0.,0.,0.00524987,0.,0.,0.01251562,0.,0.,-0.03592873,0.,0.,0 .02183423,-0.00029461,-0.00042746,0.,0.00044518,0.00005022,0.,0.000208 61,0.00019097,0.,0.00019496,-0.00149510,0.,0.00019982,-0.00037118,0.,0 .00915787,-0.00904058,0.,0.00146262,0.00006911,0.,-0.20439895,0.145776 91,0.,-0.01540609,0.01997086,0.,0.20843057,-0.00055190,-0.00008619,0., 0.00021082,0.00022290,0.,0.00027711,0.00009922,0.,-0.00389535,-0.00265 163,0.,0.00093985,-0.00117969,0.,0.02411547,-0.01893352,0.,-0.00004811 ,0.00103691,0.,0.14140779,-0.19817403,0.,-0.00773193,0.00897434,0.,-0. 15472375,0.21069169,0.,0.,-0.00057905,0.,0.,-0.00013448,0.,0.,-0.00046 479,0.,0.,0.01115481,0.,0.,0.00007797,0.,0.,0.00428938,0.,0.,-0.008026 06,0.,0.,-0.03047773,0.,0.,0.00268256,0.,0.,0.02147739||-0.00014688,0. 00004642,0.,0.00001229,-0.00002517,0.,0.00006608,0.00001326,0.,0.00009 123,-0.00005735,0.,-0.00000591,0.00002317,0.,-0.00000231,0.00009563,0. ,0.00001337,-0.00001322,0.,-0.00008866,-0.00023202,0.,0.00001282,0.000 09509,0.,0.00004797,0.00005420,0.|||@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 21 12:27:03 2014.