Entering Gaussian System, Link 0=g09 Input=/Users/fredziegler/Desktop/jmol-14.2.9_2014.11.23/butadieneMO.gjf Output=/Users/fredziegler/Desktop/jmol-14.2.9_2014.11.23/butadieneMO.log Initial command: /Applications/g09/l1.exe "/Users/fredziegler/Scratch/Gau-14665.inp" -scrdir="/Users/fredziegler/Scratch/" Entering Link 1 = /Applications/g09/l1.exe PID= 14666. 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: EM64M-G09RevD.01 24-Apr-2013 25-Nov-2016 ****************************************** %chk=butadieneMO.chk ------------------------------------------------- # opt hf/3-21g geom=connectivity pop=full gfprint ------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,24=100,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------- butadiene --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.09424 -1.47221 0. C 0. -0.73325 0. C 0.00061 0.73392 0. C -1.09454 1.47161 0. H 2.07448 -1.03236 0. H 1.05202 -2.54385 0. H -0.96633 -1.20581 0. H 0.96619 1.20775 0. H -1.05393 2.5433 0. H -2.07426 1.03058 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3204 estimate D2E/DX2 ! ! R2 R(1,5) 1.0744 estimate D2E/DX2 ! ! R3 R(1,6) 1.0725 estimate D2E/DX2 ! ! R4 R(2,3) 1.4672 estimate D2E/DX2 ! ! R5 R(2,7) 1.0757 estimate D2E/DX2 ! ! R6 R(3,4) 1.3204 estimate D2E/DX2 ! ! R7 R(3,8) 1.0756 estimate D2E/DX2 ! ! R8 R(4,9) 1.0725 estimate D2E/DX2 ! ! R9 R(4,10) 1.0744 estimate D2E/DX2 ! ! A1 A(2,1,5) 121.8019 estimate D2E/DX2 ! ! A2 A(2,1,6) 121.7754 estimate D2E/DX2 ! ! A3 A(5,1,6) 116.4227 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.0079 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9086 estimate D2E/DX2 ! ! A6 A(3,2,7) 116.0835 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.9405 estimate D2E/DX2 ! ! A8 A(2,3,8) 116.1615 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.898 estimate D2E/DX2 ! ! A10 A(3,4,9) 121.7942 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.8004 estimate D2E/DX2 ! ! A12 A(9,4,10) 116.4054 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D6 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D7 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(7,2,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,4,10) 0.0 estimate D2E/DX2 ! ! D11 D(8,3,4,9) 0.0 estimate D2E/DX2 ! ! D12 D(8,3,4,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.094240 -1.472207 0.000000 2 6 0 0.000000 -0.733254 0.000000 3 6 0 0.000606 0.733918 0.000000 4 6 0 -1.094541 1.471609 0.000000 5 1 0 2.074479 -1.032360 0.000000 6 1 0 1.052019 -2.543852 0.000000 7 1 0 -0.966328 -1.205814 0.000000 8 1 0 0.966194 1.207746 0.000000 9 1 0 -1.053933 2.543304 0.000000 10 1 0 -2.074260 1.030578 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320383 0.000000 3 C 2.462321 1.467173 0.000000 4 C 3.668353 2.461594 1.320430 0.000000 5 H 1.074399 2.095931 2.724093 4.038879 0.000000 6 H 1.072477 2.094041 3.442273 4.553202 1.824838 7 H 2.077716 1.075687 2.167377 2.680491 3.045749 8 H 2.683010 2.168182 1.075580 2.077559 2.499273 9 H 4.554007 3.441891 2.094261 1.072464 4.751035 10 H 4.037738 2.722804 2.095967 1.074410 4.633330 6 7 8 9 10 6 H 0.000000 7 H 2.421584 0.000000 8 H 3.752579 3.091911 0.000000 9 H 5.505832 3.750142 2.421700 0.000000 10 H 4.748702 2.495789 3.045611 1.824666 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 -1.094240 1.472207 0.000000 2 6 0 0.000000 0.733254 0.000000 3 6 0 -0.000606 -0.733918 0.000000 4 6 0 1.094541 -1.471609 0.000000 5 1 0 -2.074479 1.032360 0.000000 6 1 0 -1.052019 2.543852 0.000000 7 1 0 0.966328 1.205814 0.000000 8 1 0 -0.966194 -1.207746 0.000000 9 1 0 1.053933 -2.543304 0.000000 10 1 0 2.074260 -1.030578 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 42.8062050 4.4818519 4.0570724 Standard basis: 3-21G (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 -2.067813828528 2.782067738871 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 -2.067813828528 2.782067738871 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.067813828528 2.782067738871 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 4 S 3 bf 10 - 10 0.000000000000 1.385650020001 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C2 Shell 5 SP 2 bf 11 - 14 0.000000000000 1.385650020001 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C2 Shell 6 SP 1 bf 15 - 18 0.000000000000 1.385650020001 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 7 S 3 bf 19 - 19 -0.001145572139 -1.386904591542 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C3 Shell 8 SP 2 bf 20 - 23 -0.001145572139 -1.386904591542 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C3 Shell 9 SP 1 bf 24 - 27 -0.001145572139 -1.386904591542 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 10 S 3 bf 28 - 28 2.068383088369 -2.780938458691 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 11 SP 2 bf 29 - 32 2.068383088369 -2.780938458691 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 12 SP 1 bf 33 - 36 2.068383088369 -2.780938458691 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 13 S 2 bf 37 - 37 -3.920196346686 1.950876840219 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 14 S 1 bf 38 - 38 -3.920196346686 1.950876840219 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom H6 Shell 15 S 2 bf 39 - 39 -1.988027700551 4.807183565073 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H6 Shell 16 S 1 bf 40 - 40 -1.988027700551 4.807183565073 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom H7 Shell 17 S 2 bf 41 - 41 1.826094708027 2.278658452506 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H7 Shell 18 S 1 bf 42 - 42 1.826094708027 2.278658452506 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom H8 Shell 19 S 2 bf 43 - 43 -1.825841580473 -2.282308913326 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 20 S 1 bf 44 - 44 -1.825841580473 -2.282308913326 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom H9 Shell 21 S 2 bf 45 - 45 1.991645315411 -4.806148090900 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H9 Shell 22 S 1 bf 46 - 46 1.991645315411 -4.806148090900 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom H10 Shell 23 S 2 bf 47 - 47 3.919783478062 -1.947510105400 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H10 Shell 24 S 1 bf 48 - 48 3.919783478062 -1.947510105400 0.000000000000 0.1831915800D+00 0.1000000000D+01 There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4775996549 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 1.20D-02 NBF= 40 8 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1537195. 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(RHF) = -154.059456401 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0020 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17856 -11.17814 -11.16644 -11.16632 -1.09337 Alpha occ. eigenvalues -- -1.00729 -0.82190 -0.75579 -0.64966 -0.64024 Alpha occ. eigenvalues -- -0.56178 -0.54250 -0.48462 -0.44794 -0.32514 Alpha virt. eigenvalues -- 0.13181 0.27056 0.28639 0.29998 0.30881 Alpha virt. eigenvalues -- 0.35793 0.37568 0.40573 0.55872 0.56143 Alpha virt. eigenvalues -- 0.61074 0.82960 0.90262 0.96962 0.99782 Alpha virt. eigenvalues -- 1.01829 1.10880 1.10917 1.11336 1.11503 Alpha virt. eigenvalues -- 1.12980 1.31580 1.32299 1.37725 1.38070 Alpha virt. eigenvalues -- 1.44388 1.54374 1.59009 1.63007 1.77479 Alpha virt. eigenvalues -- 1.80116 1.97258 2.18608 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.17856 -11.17814 -11.16644 -11.16632 -1.09337 1 1 C 1S -0.00899 -0.00134 -0.61607 0.77080 -0.09605 2 2S 0.00164 -0.00355 -0.06094 0.07510 0.10854 3 2PX 0.00094 -0.00133 -0.00016 0.00018 0.05974 4 2PY -0.00069 0.00120 0.00032 -0.00003 -0.04967 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01805 0.02491 0.04795 -0.05299 0.17517 7 3PX -0.00455 0.00921 0.00594 -0.00452 0.00124 8 3PY 0.00978 -0.00918 -0.00573 0.00201 0.00697 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S -0.69639 0.69953 0.00942 -0.00005 -0.14084 11 2S -0.07136 0.06815 0.00321 -0.00337 0.15446 12 2PX 0.00069 -0.00087 -0.00194 0.00143 -0.04275 13 2PY 0.00081 0.00040 0.00145 -0.00076 -0.01994 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.07270 -0.04444 -0.01953 0.01905 0.29765 16 3PX -0.00647 0.01397 0.01004 -0.00774 -0.03000 17 3PY -0.01516 -0.00725 -0.00664 0.00570 -0.00294 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.69981 0.69611 -0.00919 0.00200 -0.14087 20 2S 0.07169 0.06781 -0.00387 -0.00257 0.15448 21 2PX 0.00069 0.00087 -0.00221 -0.00097 0.04289 22 2PY 0.00081 -0.00040 0.00158 0.00042 0.01994 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.07292 -0.04412 0.02323 0.01425 0.29786 25 3PX -0.00657 -0.01396 0.01148 0.00534 0.03014 26 3PY -0.01513 0.00730 -0.00771 -0.00410 0.00302 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00901 -0.00140 0.77088 0.61597 -0.09613 29 2S -0.00165 -0.00354 0.07600 0.05982 0.10863 30 2PX 0.00095 0.00133 -0.00020 -0.00014 -0.05982 31 2PY -0.00069 -0.00119 0.00032 -0.00004 0.04965 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.01818 0.02483 -0.05843 -0.04111 0.17527 34 3PX -0.00462 -0.00919 0.00678 0.00310 -0.00121 35 3PY 0.00982 0.00913 -0.00602 -0.00069 -0.00699 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 H 1S 0.00137 -0.00104 0.00051 -0.00136 0.04364 38 2S 0.00148 -0.00086 -0.00764 0.00985 0.00369 39 6 H 1S 0.00011 -0.00068 0.00096 -0.00112 0.03842 40 2S -0.00176 0.00191 -0.00679 0.01039 -0.00710 41 7 H 1S 0.00042 -0.00225 0.00045 -0.00092 0.06445 42 2S -0.00675 0.00563 -0.00101 0.00026 0.00961 43 8 H 1S -0.00044 -0.00226 -0.00065 -0.00079 0.06444 44 2S 0.00677 0.00559 0.00104 0.00003 0.00964 45 9 H 1S -0.00011 -0.00068 -0.00118 -0.00088 0.03844 46 2S 0.00177 0.00190 0.00891 0.00863 -0.00711 47 10 H 1S -0.00137 -0.00104 -0.00080 -0.00121 0.04369 48 2S -0.00148 -0.00086 0.00962 0.00792 0.00372 6 7 8 9 10 O O O O O Eigenvalues -- -1.00729 -0.82190 -0.75579 -0.64966 -0.64024 1 1 C 1S -0.13472 -0.11430 -0.05234 -0.02343 -0.00848 2 2S 0.14569 0.11818 0.05215 0.01630 0.00674 3 2PX 0.06411 -0.04638 -0.13051 -0.12690 -0.19092 4 2PY -0.03759 0.06166 -0.00230 0.22401 -0.11887 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.31794 0.35679 0.18347 0.12208 0.03575 7 3PX 0.01819 -0.01864 -0.06462 -0.06435 -0.12997 8 3PY -0.00538 0.02276 -0.01299 0.13515 -0.08496 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S -0.09299 0.07789 0.08831 0.03529 0.00923 11 2S 0.10011 -0.08075 -0.09085 -0.03936 -0.00899 12 2PX -0.09027 -0.07719 -0.12895 0.19822 -0.04561 13 2PY 0.09617 0.13703 -0.08902 -0.03073 -0.21500 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.22696 -0.24468 -0.30646 -0.11975 -0.03415 16 3PX -0.01709 -0.02177 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48 2S -0.00505 -0.00015 0.00000 -0.01185 -0.02784 26 27 28 29 30 26 3PY 0.13587 27 3PZ 0.00000 0.26373 28 4 C 1S 0.00069 0.00000 2.03594 29 2S 0.00276 0.00000 0.01839 0.12086 30 2PX 0.00615 0.00000 0.00000 0.00000 0.31455 31 2PY -0.00435 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.04598 0.00000 0.00000 0.00000 33 3S 0.00661 0.00000 -0.06611 0.17063 0.00000 34 3PX 0.00217 0.00000 0.00000 0.00000 0.10526 35 3PY -0.02494 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.14751 0.00000 0.00000 0.00000 37 5 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 38 2S -0.00034 0.00000 0.00000 0.00000 0.00000 39 6 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 40 2S 0.00142 0.00000 0.00000 0.00000 0.00000 41 7 H 1S -0.00383 0.00000 0.00000 0.00000 0.00000 42 2S -0.01114 0.00000 0.00000 -0.00007 -0.00001 43 8 H 1S 0.01784 0.00000 0.00000 -0.00003 -0.00018 44 2S 0.01678 0.00000 0.00018 -0.00146 -0.00408 45 9 H 1S -0.00629 0.00000 -0.00131 0.01224 0.00008 46 2S -0.01482 0.00000 0.00062 0.00694 -0.00005 47 10 H 1S 0.00032 0.00000 -0.00128 0.01194 0.05206 48 2S 0.00096 0.00000 0.00059 0.00688 0.03399 31 32 33 34 35 31 2PY 0.30430 32 2PZ 0.00000 0.21044 33 3S 0.00000 0.00000 0.63111 34 3PX 0.00000 0.00000 0.00000 0.13790 35 3PY 0.12004 0.00000 0.00000 0.00000 0.19450 36 3PZ 0.00000 0.13189 0.00000 0.00000 0.00000 37 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00002 0.00005 0.00004 39 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S 0.00000 0.00000 -0.00001 -0.00001 -0.00004 41 7 H 1S 0.00000 0.00000 -0.00006 0.00001 0.00009 42 2S -0.00014 0.00000 0.00060 0.00000 0.00207 43 8 H 1S -0.00001 0.00000 -0.00203 -0.00635 0.00047 44 2S -0.00011 0.00000 -0.00618 -0.01586 0.00119 45 9 H 1S 0.06312 0.00000 0.06335 0.00059 0.08460 46 2S 0.04015 0.00000 0.04664 0.00047 0.07855 47 10 H 1S 0.01053 0.00000 0.06463 0.06438 0.02037 48 2S 0.00609 0.00000 0.04983 0.06133 0.01978 36 37 38 39 40 36 3PZ 0.29708 37 5 H 1S 0.00000 0.18526 38 2S 0.00000 0.08549 0.10524 39 6 H 1S 0.00000 -0.00017 -0.00448 0.18604 40 2S 0.00000 -0.00410 -0.01194 0.08442 0.10173 41 7 H 1S 0.00000 0.00000 0.00015 0.00000 -0.00036 42 2S 0.00000 0.00012 0.00181 -0.00046 -0.00132 43 8 H 1S 0.00000 0.00000 0.00019 0.00000 0.00000 44 2S 0.00000 0.00016 0.00179 0.00000 0.00000 45 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00000 0.00000 0.00000 0.00000 0.00000 47 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2S 0.00000 0.00000 0.00001 0.00000 0.00000 41 42 43 44 45 41 7 H 1S 0.18529 42 2S 0.08017 0.09141 43 8 H 1S 0.00000 0.00010 0.18530 44 2S 0.00010 0.00134 0.08013 0.09130 45 9 H 1S 0.00000 0.00000 0.00000 -0.00046 0.18604 46 2S 0.00000 0.00000 -0.00036 -0.00131 0.08442 47 10 H 1S 0.00000 0.00016 0.00000 0.00012 -0.00017 48 2S 0.00019 0.00181 0.00015 0.00181 -0.00449 46 47 48 46 2S 0.10172 47 10 H 1S -0.00411 0.18527 48 2S -0.01195 0.08549 0.10525 Gross orbital populations: 1 1 1 C 1S 1.98724 2 2S 0.39724 3 2PX 0.60679 4 2PY 0.58869 5 2PZ 0.40218 6 3S 0.95026 7 3PX 0.39198 8 3PY 0.47331 9 3PZ 0.61432 10 2 C 1S 1.98795 11 2S 0.39893 12 2PX 0.61643 13 2PY 0.59172 14 2PZ 0.40055 15 3S 0.91151 16 3PX 0.44952 17 3PY 0.30699 18 3PZ 0.58300 19 3 C 1S 1.98795 20 2S 0.39891 21 2PX 0.61650 22 2PY 0.59169 23 2PZ 0.40054 24 3S 0.91175 25 3PX 0.44925 26 3PY 0.30733 27 3PZ 0.58299 28 4 C 1S 1.98724 29 2S 0.39725 30 2PX 0.60684 31 2PY 0.58863 32 2PZ 0.40212 33 3S 0.95017 34 3PX 0.39165 35 3PY 0.47363 36 3PZ 0.61428 37 5 H 1S 0.47680 38 2S 0.31221 39 6 H 1S 0.47779 40 2S 0.30518 41 7 H 1S 0.47793 42 2S 0.29144 43 8 H 1S 0.47796 44 2S 0.29135 45 9 H 1S 0.47781 46 2S 0.30517 47 10 H 1S 0.47681 48 2S 0.31222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206779 0.528240 -0.089999 0.001721 0.401124 0.396016 2 C 0.528240 5.228241 0.323476 -0.090191 -0.057589 -0.049302 3 C -0.089999 0.323476 5.228621 0.528175 0.000366 0.002546 4 C 0.001721 -0.090191 0.528175 5.206879 0.000115 -0.000062 5 H 0.401124 -0.057589 0.000366 0.000115 0.461467 -0.020699 6 H 0.396016 -0.049302 0.002546 -0.000062 -0.020699 0.456613 7 H -0.034426 0.400927 -0.040300 0.002500 0.002079 -0.002145 8 H 0.002494 -0.040123 0.400887 -0.034437 0.002142 0.000004 9 H -0.000062 0.002549 -0.049264 0.395996 -0.000001 0.000000 10 H 0.000115 0.000369 -0.057596 0.401122 0.000006 -0.000001 7 8 9 10 1 C -0.034426 0.002494 -0.000062 0.000115 2 C 0.400927 -0.040123 0.002549 0.000369 3 C -0.040300 0.400887 -0.049264 -0.057596 4 C 0.002500 -0.034437 0.395996 0.401122 5 H 0.002079 0.002142 -0.000001 0.000006 6 H -0.002145 0.000004 0.000000 -0.000001 7 H 0.437045 0.001533 0.000005 0.002156 8 H 0.001533 0.436868 -0.002140 0.002078 9 H 0.000005 -0.002140 0.456612 -0.020719 10 H 0.002156 0.002078 -0.020719 0.461505 Mulliken charges: 1 1 C -0.412002 2 C -0.246596 3 C -0.246913 4 C -0.411819 5 H 0.210989 6 H 0.217030 7 H 0.230628 8 H 0.230694 9 H 0.217024 10 H 0.210964 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016017 2 C -0.015968 3 C -0.016219 4 C 0.016169 Electronic spatial extent (au): = 332.4823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0008 Z= 0.0000 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6475 YY= -22.9937 ZZ= -29.3144 XY= -0.0396 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3377 YY= 1.9915 ZZ= -4.3292 XY= -0.0396 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0021 ZZZ= 0.0000 XYY= 0.0009 XXY= -0.0027 XXZ= 0.0000 XZZ= 0.0003 YZZ= -0.0006 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.7836 YYYY= -242.8015 ZZZZ= -30.9212 XXXY= 64.9218 XXXZ= 0.0000 YYYX= 59.4700 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.9093 XXZZ= -33.7347 YYZZ= -57.0891 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 25.7355 N-N= 1.044775996549D+02 E-N=-5.667791814306D+02 KE= 1.537444862406D+02 Symmetry A' KE= 1.498120458408D+02 Symmetry A" KE= 3.932440399726D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.178559 15.873443 2 O -11.178136 15.872343 3 O -11.166439 15.870463 4 O -11.166325 15.868622 5 O -1.093367 1.516961 6 O -1.007293 1.571731 7 O -0.821902 1.390035 8 O -0.755789 1.118880 9 O -0.649664 1.155984 10 O -0.640241 1.042218 11 O -0.561784 1.378715 12 O -0.542502 1.087854 13 O -0.484624 1.158773 14 O -0.447941 0.923542 15 O -0.325143 1.042678 16 V 0.131806 1.132159 17 V 0.270559 1.231003 18 V 0.286393 0.861846 19 V 0.299984 0.925083 20 V 0.308815 1.006741 21 V 0.357929 1.057066 22 V 0.375681 1.245423 23 V 0.405728 1.053921 24 V 0.558724 1.837338 25 V 0.561426 1.207985 26 V 0.610737 1.398711 27 V 0.829603 2.057135 28 V 0.902615 1.900230 29 V 0.969621 2.550731 30 V 0.997817 2.443856 31 V 1.018287 2.670173 32 V 1.108798 2.767434 33 V 1.109165 2.546617 34 V 1.113360 3.050633 35 V 1.115031 2.827682 36 V 1.129804 2.320128 37 V 1.315799 3.257746 38 V 1.322988 3.303262 39 V 1.377247 3.217100 40 V 1.380702 3.146556 41 V 1.443876 3.439789 42 V 1.543742 2.937496 43 V 1.590092 2.838979 44 V 1.630074 2.508522 45 V 1.774788 3.203087 46 V 1.801161 2.854031 47 V 1.972578 3.347247 48 V 2.186078 3.348237 Total kinetic energy from orbitals= 1.537444862406D+02 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 -0.000011164 0.000019743 0.000000000 2 6 -0.000172453 0.000053594 0.000000000 3 6 0.000023429 -0.000034663 0.000000000 4 6 0.000014101 0.000020984 0.000000000 5 1 0.000024186 -0.000006436 0.000000000 6 1 0.000032347 0.000031367 0.000000000 7 1 0.000035887 -0.000054427 0.000000000 8 1 0.000063092 -0.000003394 0.000000000 9 1 0.000003445 -0.000020677 0.000000000 10 1 -0.000012869 -0.000006090 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172453 RMS 0.000039605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168286 RMS 0.000043757 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01200 0.02204 0.02206 0.03141 0.03141 Eigenvalues --- 0.03142 0.03142 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.36081 0.36521 0.36534 0.36678 0.36680 Eigenvalues --- 0.36919 0.36920 0.61824 0.61836 RFO step: Lambda=-2.95309698D-07 EMin= 1.20018790D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062287 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.31D-16 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49516 0.00001 0.00000 0.00002 0.00002 2.49518 R2 2.03032 0.00002 0.00000 0.00005 0.00005 2.03037 R3 2.02669 -0.00003 0.00000 -0.00009 -0.00009 2.02660 R4 2.77255 -0.00004 0.00000 -0.00012 -0.00012 2.77243 R5 2.03275 -0.00001 0.00000 -0.00002 -0.00002 2.03273 R6 2.49525 -0.00001 0.00000 -0.00001 -0.00001 2.49524 R7 2.03255 0.00006 0.00000 0.00015 0.00015 2.03270 R8 2.02666 -0.00002 0.00000 -0.00006 -0.00006 2.02661 R9 2.03034 0.00001 0.00000 0.00004 0.00004 2.03038 A1 2.12584 0.00000 0.00000 0.00000 0.00000 2.12585 A2 2.12538 0.00003 0.00000 0.00020 0.00020 2.12558 A3 2.03196 -0.00003 0.00000 -0.00020 -0.00020 2.03176 A4 2.16435 -0.00017 0.00000 -0.00076 -0.00076 2.16358 A5 2.09280 0.00002 0.00000 -0.00003 -0.00003 2.09277 A6 2.02604 0.00015 0.00000 0.00079 0.00079 2.02683 A7 2.16317 0.00002 0.00000 0.00010 0.00010 2.16327 A8 2.02740 -0.00004 0.00000 -0.00025 -0.00025 2.02715 A9 2.09261 0.00002 0.00000 0.00014 0.00014 2.09276 A10 2.12571 -0.00001 0.00000 -0.00003 -0.00003 2.12568 A11 2.12582 0.00000 0.00000 0.00002 0.00002 2.12583 A12 2.03166 0.00000 0.00000 0.00002 0.00002 2.03168 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001546 0.001800 YES RMS Displacement 0.000623 0.001200 YES Predicted change in Energy=-1.476548D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3204 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0744 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0725 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0757 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3204 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0756 -DE/DX = 0.0001 ! ! R8 R(4,9) 1.0725 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0744 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.8019 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.7754 -DE/DX = 0.0 ! ! A3 A(5,1,6) 116.4227 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.0079 -DE/DX = -0.0002 ! ! A5 A(1,2,7) 119.9086 -DE/DX = 0.0 ! ! A6 A(3,2,7) 116.0835 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 123.9405 -DE/DX = 0.0 ! ! A8 A(2,3,8) 116.1615 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.898 -DE/DX = 0.0 ! ! A10 A(3,4,9) 121.7942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.8004 -DE/DX = 0.0 ! ! A12 A(9,4,10) 116.4054 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,3,4,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,3,4,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094240 -1.472207 0.000000 2 6 0 0.000000 -0.733254 0.000000 3 6 0 0.000606 0.733918 0.000000 4 6 0 -1.094541 1.471609 0.000000 5 1 0 2.074479 -1.032360 0.000000 6 1 0 1.052019 -2.543852 0.000000 7 1 0 -0.966328 -1.205814 0.000000 8 1 0 0.966194 1.207746 0.000000 9 1 0 -1.053933 2.543304 0.000000 10 1 0 -2.074260 1.030578 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320383 0.000000 3 C 2.462321 1.467173 0.000000 4 C 3.668353 2.461594 1.320430 0.000000 5 H 1.074399 2.095931 2.724093 4.038879 0.000000 6 H 1.072477 2.094041 3.442273 4.553202 1.824838 7 H 2.077716 1.075687 2.167377 2.680491 3.045749 8 H 2.683010 2.168182 1.075580 2.077559 2.499273 9 H 4.554007 3.441891 2.094261 1.072464 4.751035 10 H 4.037738 2.722804 2.095967 1.074410 4.633330 6 7 8 9 10 6 H 0.000000 7 H 2.421584 0.000000 8 H 3.752579 3.091911 0.000000 9 H 5.505832 3.750142 2.421700 0.000000 10 H 4.748702 2.495789 3.045611 1.824666 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 -1.094240 1.472207 0.000000 2 6 0 0.000000 0.733254 0.000000 3 6 0 -0.000606 -0.733918 0.000000 4 6 0 1.094541 -1.471609 0.000000 5 1 0 -2.074479 1.032360 0.000000 6 1 0 -1.052019 2.543852 0.000000 7 1 0 0.966328 1.205814 0.000000 8 1 0 -0.966194 -1.207746 0.000000 9 1 0 1.053933 -2.543304 0.000000 10 1 0 2.074260 -1.030578 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 42.8062050 4.4818519 4.0570724 1\1\GINC-FREDZIEGLER\FOpt\RHF\3-21G\C4H6\FREDZIEGLER\25-Nov-2016\0\\# opt hf/3-21g geom=connectivity pop=full gfprint\\butadiene\\0,1\C,1.09 423995,-1.47220684,0.\C,0.,-0.73325441,0.\C,0.00060621,0.7339183,0.\C, -1.09454119,1.47160925,0.\H,2.07447856,-1.03235956,0.\H,1.05201895,-2. 54385198,0.\H,-0.9663277,-1.20581412,0.\H,0.96619375,1.20774586,0.\H,- 1.05393331,2.54330403,0.\H,-2.07426008,1.03057796,0.\\Version=EM64M-G0 9RevD.01\State=1-A'\HF=-154.0594564\RMSD=8.738e-09\RMSF=3.961e-05\Dipo le=-0.0001828,0.0003338,0.\Quadrupole=1.7380029,1.4806322,-3.2186351,- 0.0294366,0.,0.\PG=CS [SG(C4H6)]\\@ ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 0 minutes 1.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 19:21:28 2016.