Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4540. 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 09-Mar-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\transbutadiene_optfreq_am1631gd.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.83439 0.10594 0. H 2.03018 1.186 0. H 2.72902 -0.52936 0. C 0.6014 -0.40553 0. H 0.44433 -1.49863 0. C -0.6014 0.40553 0. H -0.44433 1.49863 0. C -1.83439 -0.10594 0. H -2.03018 -1.186 0. H -2.72902 0.52936 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 estimate D2E/DX2 ! ! R2 R(1,3) 1.0973 estimate D2E/DX2 ! ! R3 R(1,4) 1.3349 estimate D2E/DX2 ! ! R4 R(4,5) 1.1043 estimate D2E/DX2 ! ! R5 R(4,6) 1.4507 estimate D2E/DX2 ! ! R6 R(6,7) 1.1043 estimate D2E/DX2 ! ! R7 R(6,8) 1.3349 estimate D2E/DX2 ! ! R8 R(8,9) 1.0977 estimate D2E/DX2 ! ! R9 R(8,10) 1.0973 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.1054 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.8038 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.0907 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.7065 estimate D2E/DX2 ! ! A5 A(1,4,6) 123.4785 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.815 estimate D2E/DX2 ! ! A7 A(4,6,7) 115.815 estimate D2E/DX2 ! ! A8 A(4,6,8) 123.4785 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.7065 estimate D2E/DX2 ! ! A10 A(6,8,9) 122.8038 estimate D2E/DX2 ! ! A11 A(6,8,10) 122.0907 estimate D2E/DX2 ! ! A12 A(9,8,10) 115.1054 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9998 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) -179.9998 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 179.9999 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -179.9999 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 0.0001 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 1.834395 0.105941 0.000000 2 1 0 2.030176 1.186001 -0.000001 3 1 0 2.729024 -0.529365 -0.000002 4 6 0 0.601397 -0.405526 0.000001 5 1 0 0.444326 -1.498628 -0.000001 6 6 0 -0.601397 0.405526 0.000000 7 1 0 -0.444326 1.498628 0.000000 8 6 0 -1.834395 -0.105941 0.000000 9 1 0 -2.030176 -1.186001 0.000000 10 1 0 -2.729024 0.529365 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097661 0.000000 3 H 1.097258 1.852261 0.000000 4 C 1.334872 2.138778 2.131228 0.000000 5 H 2.122954 3.118037 2.481798 1.104330 0.000000 6 C 2.454146 2.744871 3.459151 1.450696 2.172404 7 H 2.670607 2.494172 3.766020 2.172404 3.126219 8 C 3.674903 4.074803 4.583021 2.454146 2.670607 9 H 4.074803 4.702431 4.804285 2.744871 2.494172 10 H 4.583021 4.804285 5.559784 3.459151 3.766020 6 7 8 9 10 6 C 0.000000 7 H 1.104330 0.000000 8 C 1.334872 2.122954 0.000000 9 H 2.138778 3.118037 1.097661 0.000000 10 H 2.131228 2.481798 1.097258 1.852261 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834395 0.105941 0.000000 2 1 0 -2.030176 1.186001 0.000001 3 1 0 -2.729024 -0.529365 0.000002 4 6 0 -0.601397 -0.405526 -0.000001 5 1 0 -0.444326 -1.498628 0.000001 6 6 0 0.601397 0.405526 0.000000 7 1 0 0.444326 1.498628 0.000000 8 6 0 1.834395 -0.105941 0.000000 9 1 0 2.030176 -1.186001 0.000000 10 1 0 2.729024 0.529365 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 41.6301757 4.4660103 4.0333227 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 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 103.6798341577 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= 3.58D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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) = -155.991256769 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0106 ********************************************************************** 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 -- -10.19287 -10.19251 -10.18509 -10.18509 -0.80326 Alpha occ. eigenvalues -- -0.72898 -0.60128 -0.54821 -0.46430 -0.45650 Alpha occ. eigenvalues -- -0.39175 -0.38187 -0.34212 -0.32187 -0.22942 Alpha virt. eigenvalues -- -0.02111 0.08623 0.10970 0.12399 0.12934 Alpha virt. eigenvalues -- 0.16887 0.19136 0.21057 0.32614 0.33804 Alpha virt. eigenvalues -- 0.39980 0.47955 0.51538 0.52899 0.57763 Alpha virt. eigenvalues -- 0.60732 0.62717 0.66008 0.67194 0.67259 Alpha virt. eigenvalues -- 0.69765 0.83572 0.85291 0.85477 0.87851 Alpha virt. eigenvalues -- 0.93565 0.93959 0.95953 1.06887 1.12453 Alpha virt. eigenvalues -- 1.12814 1.30527 1.34679 1.34808 1.42853 Alpha virt. eigenvalues -- 1.54189 1.66024 1.76925 1.82762 1.86889 Alpha virt. eigenvalues -- 1.93363 2.06104 2.10045 2.11124 2.15296 Alpha virt. eigenvalues -- 2.31287 2.39945 2.41472 2.48125 2.60545 Alpha virt. eigenvalues -- 2.73909 2.93151 2.98991 4.08973 4.12307 Alpha virt. eigenvalues -- 4.20750 4.44091 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076301 0.368034 0.360168 0.632731 -0.049528 -0.029237 2 H 0.368034 0.568011 -0.042614 -0.035693 0.005332 -0.010475 3 H 0.360168 -0.042614 0.562483 -0.019511 -0.006572 0.003882 4 C 0.632731 -0.035693 -0.019511 4.738349 0.365212 0.461021 5 H -0.049528 0.005332 -0.006572 0.365212 0.605204 -0.051921 6 C -0.029237 -0.010475 0.003882 0.461021 -0.051921 4.738349 7 H -0.006103 0.005848 -0.000002 -0.051921 0.005361 0.365212 8 C 0.003905 0.000360 -0.000231 -0.029237 -0.006103 0.632731 9 H 0.000360 0.000012 -0.000005 -0.010475 0.005848 -0.035693 10 H -0.000231 -0.000005 0.000003 0.003882 -0.000002 -0.019511 7 8 9 10 1 C -0.006103 0.003905 0.000360 -0.000231 2 H 0.005848 0.000360 0.000012 -0.000005 3 H -0.000002 -0.000231 -0.000005 0.000003 4 C -0.051921 -0.029237 -0.010475 0.003882 5 H 0.005361 -0.006103 0.005848 -0.000002 6 C 0.365212 0.632731 -0.035693 -0.019511 7 H 0.605204 -0.049528 0.005332 -0.006572 8 C -0.049528 5.076301 0.368034 0.360168 9 H 0.005332 0.368034 0.568011 -0.042614 10 H -0.006572 0.360168 -0.042614 0.562483 Mulliken charges: 1 1 C -0.356400 2 H 0.141190 3 H 0.142399 4 C -0.054357 5 H 0.127169 6 C -0.054357 7 H 0.127169 8 C -0.356400 9 H 0.141190 10 H 0.142399 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.072811 4 C 0.072811 6 C 0.072811 8 C -0.072811 Electronic spatial extent (au): = 334.0197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9225 YY= -22.6388 ZZ= -27.9667 XY= -0.1593 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5868 YY= 1.8705 ZZ= -3.4574 XY= -0.1593 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.8486 YYYY= -64.6197 ZZZZ= -29.0165 XXXY= 4.6695 XXXZ= 0.0000 YYYX= -1.8354 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.4475 XXZZ= -72.1796 YYZZ= -17.3541 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1851 N-N= 1.036798341577D+02 E-N=-5.677622318232D+02 KE= 1.543597086069D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016916076 0.000904882 -0.000000155 2 1 -0.003704897 -0.005924768 0.000000078 3 1 -0.006363730 0.003286494 0.000000097 4 6 -0.003124391 -0.008754286 -0.000000239 5 1 0.003228131 0.008751936 0.000000126 6 6 0.003124391 0.008754286 0.000000083 7 1 -0.003228131 -0.008751936 0.000000025 8 6 -0.016916076 -0.000904882 -0.000000028 9 1 0.003704897 0.005924768 0.000000017 10 1 0.006363730 -0.003286494 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.016916076 RMS 0.006112917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009121158 RMS 0.004063748 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 --- 0.01418 0.02219 0.02219 0.02950 0.02950 Eigenvalues --- 0.02950 0.02950 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33208 0.33208 0.33942 0.33942 0.33987 Eigenvalues --- 0.33987 0.38154 0.58370 0.58370 RFO step: Lambda=-1.72453051D-03 EMin= 1.41814769D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01685674 RMS(Int)= 0.00010063 Iteration 2 RMS(Cart)= 0.00012426 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07428 -0.00649 0.00000 -0.01903 -0.01903 2.05525 R2 2.07352 -0.00709 0.00000 -0.02075 -0.02075 2.05276 R3 2.52254 0.00566 0.00000 0.00966 0.00966 2.53221 R4 2.08688 -0.00912 0.00000 -0.02732 -0.02732 2.05956 R5 2.74142 0.00674 0.00000 0.01758 0.01758 2.75900 R6 2.08688 -0.00912 0.00000 -0.02732 -0.02732 2.05956 R7 2.52254 0.00566 0.00000 0.00966 0.00966 2.53221 R8 2.07428 -0.00649 0.00000 -0.01903 -0.01903 2.05525 R9 2.07352 -0.00709 0.00000 -0.02075 -0.02075 2.05276 A1 2.00897 0.00249 0.00000 0.01537 0.01537 2.02434 A2 2.14333 -0.00288 0.00000 -0.01781 -0.01781 2.12553 A3 2.13088 0.00039 0.00000 0.00244 0.00244 2.13332 A4 2.10673 -0.00382 0.00000 -0.02065 -0.02065 2.08608 A5 2.15511 0.00358 0.00000 0.01616 0.01616 2.17126 A6 2.02135 0.00024 0.00000 0.00449 0.00449 2.02585 A7 2.02135 0.00024 0.00000 0.00449 0.00449 2.02585 A8 2.15511 0.00358 0.00000 0.01616 0.01616 2.17126 A9 2.10673 -0.00382 0.00000 -0.02065 -0.02065 2.08608 A10 2.14333 -0.00288 0.00000 -0.01781 -0.01781 2.12553 A11 2.13088 0.00039 0.00000 0.00244 0.00244 2.13332 A12 2.00897 0.00249 0.00000 0.01537 0.01537 2.02434 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.009121 0.000450 NO RMS Force 0.004064 0.000300 NO Maximum Displacement 0.044440 0.001800 NO RMS Displacement 0.016847 0.001200 NO Predicted change in Energy=-8.675326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.850309 0.101125 -0.000001 2 1 0 2.033332 1.173204 0.000000 3 1 0 2.732743 -0.532362 -0.000001 4 6 0 0.608735 -0.402916 -0.000001 5 1 0 0.467842 -1.483640 -0.000001 6 6 0 -0.608735 0.402916 0.000000 7 1 0 -0.467842 1.483640 0.000000 8 6 0 -1.850309 -0.101125 0.000000 9 1 0 -2.033332 -1.173204 0.000000 10 1 0 -2.732743 0.532362 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087589 0.000000 3 H 1.086275 1.843401 0.000000 4 C 1.339986 2.124530 2.127948 0.000000 5 H 2.103021 3.083760 2.456564 1.089870 0.000000 6 C 2.477494 2.752066 3.469902 1.460000 2.172121 7 H 2.699106 2.520366 3.782593 2.172121 3.111311 8 C 3.706141 4.087369 4.603296 2.477494 2.699106 9 H 4.087369 4.695039 4.808966 2.752066 2.520366 10 H 4.603296 4.808966 5.568229 3.469902 3.782593 6 7 8 9 10 6 C 0.000000 7 H 1.089870 0.000000 8 C 1.339986 2.103021 0.000000 9 H 2.124530 3.083760 1.087589 0.000000 10 H 2.127948 2.456564 1.086275 1.843401 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849913 0.108125 0.000000 2 1 0 -2.028879 1.180889 0.000000 3 1 0 -2.734738 -0.522018 0.000000 4 6 0 -0.610256 -0.400610 0.000001 5 1 0 -0.473452 -1.481859 0.000000 6 6 0 0.610256 0.400610 0.000000 7 1 0 0.473452 1.481859 0.000000 8 6 0 1.849913 -0.108125 -0.000001 9 1 0 2.028879 -1.180889 -0.000001 10 1 0 2.734738 0.522018 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 42.4123360 4.3985593 3.9852512 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 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 103.4969664811 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= 3.65D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\transbutadiene_optfreq_am1631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001512 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383602. 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) = -155.992116383 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001403435 0.000551921 0.000000056 2 1 -0.000731702 0.000499112 -0.000000026 3 1 -0.000775476 -0.000683185 -0.000000030 4 6 -0.001772450 0.000331531 0.000000058 5 1 0.000191126 -0.000442731 -0.000000022 6 6 0.001772450 -0.000331531 -0.000000036 7 1 -0.000191126 0.000442731 -0.000000002 8 6 -0.001403435 -0.000551921 -0.000000005 9 1 0.000731702 -0.000499112 -0.000000007 10 1 0.000775476 0.000683185 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772450 RMS 0.000712315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001540623 RMS 0.000519869 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.60D-04 DEPred=-8.68D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 5.0454D-01 2.3448D-01 Trust test= 9.91D-01 RLast= 7.82D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01418 0.02209 0.02209 0.02950 0.02950 Eigenvalues --- 0.02950 0.02950 0.14546 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16244 0.22000 0.22553 Eigenvalues --- 0.33208 0.33519 0.33603 0.33942 0.33987 Eigenvalues --- 0.34598 0.40284 0.58344 0.58370 RFO step: Lambda=-4.25192328D-05 EMin= 1.41814769D-02 Quartic linear search produced a step of -0.00934. Iteration 1 RMS(Cart)= 0.00380278 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05525 0.00037 0.00018 0.00042 0.00060 2.05584 R2 2.05276 -0.00023 0.00019 -0.00137 -0.00118 2.05158 R3 2.53221 0.00004 -0.00009 0.00039 0.00030 2.53251 R4 2.05956 0.00042 0.00026 0.00031 0.00057 2.06012 R5 2.75900 -0.00154 -0.00016 -0.00340 -0.00357 2.75543 R6 2.05956 0.00042 0.00026 0.00031 0.00057 2.06012 R7 2.53221 0.00004 -0.00009 0.00039 0.00030 2.53251 R8 2.05525 0.00037 0.00018 0.00042 0.00060 2.05584 R9 2.05276 -0.00023 0.00019 -0.00137 -0.00118 2.05158 A1 2.02434 0.00124 -0.00014 0.00821 0.00807 2.03241 A2 2.12553 -0.00041 0.00017 -0.00313 -0.00296 2.12256 A3 2.13332 -0.00084 -0.00002 -0.00509 -0.00511 2.12821 A4 2.08608 0.00000 0.00019 -0.00113 -0.00094 2.08514 A5 2.17126 -0.00050 -0.00015 -0.00171 -0.00186 2.16940 A6 2.02585 0.00050 -0.00004 0.00284 0.00280 2.02865 A7 2.02585 0.00050 -0.00004 0.00284 0.00280 2.02865 A8 2.17126 -0.00050 -0.00015 -0.00171 -0.00186 2.16940 A9 2.08608 0.00000 0.00019 -0.00113 -0.00094 2.08514 A10 2.12553 -0.00041 0.00017 -0.00313 -0.00296 2.12256 A11 2.13332 -0.00084 -0.00002 -0.00509 -0.00511 2.12821 A12 2.02434 0.00124 -0.00014 0.00821 0.00807 2.03241 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.001541 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.009982 0.001800 NO RMS Displacement 0.003804 0.001200 NO Predicted change in Energy=-2.132689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848854 0.101783 -0.000001 2 1 0 2.028050 1.174828 -0.000001 3 1 0 2.727951 -0.535262 -0.000001 4 6 0 0.607461 -0.403131 -0.000001 5 1 0 0.468248 -1.484375 -0.000001 6 6 0 -0.607461 0.403131 0.000000 7 1 0 -0.468248 1.484375 0.000000 8 6 0 -1.848854 -0.101783 0.000000 9 1 0 -2.028050 -1.174828 0.000000 10 1 0 -2.727951 0.535262 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087905 0.000000 3 H 1.085651 1.847774 0.000000 4 C 1.340147 2.123211 2.124602 0.000000 5 H 2.102847 3.082911 2.450932 1.090169 0.000000 6 C 2.474731 2.746167 3.464903 1.458112 2.172516 7 H 2.698244 2.515417 3.780823 2.172516 3.112956 8 C 3.703306 4.081681 4.597286 2.474731 2.698244 9 H 4.081681 4.687519 4.798811 2.746167 2.515417 10 H 4.597286 4.798811 5.559935 3.464903 3.780823 6 7 8 9 10 6 C 0.000000 7 H 1.090169 0.000000 8 C 1.340147 2.102847 0.000000 9 H 2.123211 3.082911 1.087905 0.000000 10 H 2.124602 2.450932 1.085651 1.847774 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848452 0.108832 0.000000 2 1 0 -2.023555 1.182553 0.000000 3 1 0 -2.729972 -0.524855 0.000001 4 6 0 -0.608994 -0.400811 0.000000 5 1 0 -0.473906 -1.482578 0.000000 6 6 0 0.608994 0.400811 0.000000 7 1 0 0.473906 1.482578 0.000000 8 6 0 1.848452 -0.108832 0.000000 9 1 0 2.023555 -1.182553 0.000000 10 1 0 2.729972 0.524855 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 42.3201769 4.4086096 3.9926810 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 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 103.5515983301 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= 3.63D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\transbutadiene_optfreq_am1631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000060 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4383602. 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) = -155.992142559 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567435 0.000361351 -0.000000018 2 1 -0.000218179 0.000082837 0.000000008 3 1 -0.000034513 -0.000290420 0.000000009 4 6 -0.000599625 0.000222132 -0.000000018 5 1 0.000005015 -0.000190199 0.000000007 6 6 0.000599625 -0.000222132 0.000000015 7 1 -0.000005015 0.000190199 -0.000000001 8 6 -0.000567435 -0.000361351 0.000000004 9 1 0.000218179 -0.000082837 0.000000000 10 1 0.000034513 0.000290420 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599625 RMS 0.000263015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346219 RMS 0.000156246 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.62D-05 DEPred=-2.13D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 5.0454D-01 4.6620D-02 Trust test= 1.23D+00 RLast= 1.55D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01418 0.02207 0.02207 0.02950 0.02950 Eigenvalues --- 0.02950 0.02950 0.11206 0.16000 0.16000 Eigenvalues --- 0.16000 0.16045 0.16101 0.22000 0.22975 Eigenvalues --- 0.33208 0.33461 0.33942 0.33987 0.34508 Eigenvalues --- 0.34593 0.38477 0.58370 0.59087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.79487809D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29367 -0.29367 Iteration 1 RMS(Cart)= 0.00098493 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05584 0.00004 0.00018 -0.00014 0.00003 2.05587 R2 2.05158 0.00014 -0.00035 0.00069 0.00034 2.05192 R3 2.53251 0.00035 0.00009 0.00077 0.00086 2.53337 R4 2.06012 0.00019 0.00017 0.00037 0.00054 2.06066 R5 2.75543 -0.00033 -0.00105 -0.00006 -0.00111 2.75432 R6 2.06012 0.00019 0.00017 0.00037 0.00054 2.06066 R7 2.53251 0.00035 0.00009 0.00077 0.00086 2.53337 R8 2.05584 0.00004 0.00018 -0.00014 0.00003 2.05587 R9 2.05158 0.00014 -0.00035 0.00069 0.00034 2.05192 A1 2.03241 0.00033 0.00237 0.00074 0.00311 2.03552 A2 2.12256 -0.00013 -0.00087 -0.00045 -0.00132 2.12124 A3 2.12821 -0.00020 -0.00150 -0.00029 -0.00179 2.12642 A4 2.08514 -0.00003 -0.00027 -0.00017 -0.00044 2.08470 A5 2.16940 0.00001 -0.00055 0.00065 0.00010 2.16950 A6 2.02865 0.00002 0.00082 -0.00048 0.00034 2.02899 A7 2.02865 0.00002 0.00082 -0.00048 0.00034 2.02899 A8 2.16940 0.00001 -0.00055 0.00065 0.00010 2.16950 A9 2.08514 -0.00003 -0.00027 -0.00017 -0.00044 2.08470 A10 2.12256 -0.00013 -0.00087 -0.00045 -0.00132 2.12124 A11 2.12821 -0.00020 -0.00150 -0.00029 -0.00179 2.12642 A12 2.03241 0.00033 0.00237 0.00074 0.00311 2.03552 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000346 0.000450 YES RMS Force 0.000156 0.000300 YES Maximum Displacement 0.002391 0.001800 NO RMS Displacement 0.000985 0.001200 YES Predicted change in Energy=-2.224663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.849068 0.102191 -0.000001 2 1 0 2.026842 1.175490 -0.000001 3 1 0 2.727174 -0.536527 -0.000001 4 6 0 0.607260 -0.402903 -0.000001 5 1 0 0.468497 -1.484493 -0.000001 6 6 0 -0.607260 0.402903 0.000000 7 1 0 -0.468497 1.484493 0.000000 8 6 0 -1.849068 -0.102191 0.000000 9 1 0 -2.026842 -1.175490 0.000000 10 1 0 -2.727174 0.536527 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087922 0.000000 3 H 1.085832 1.849721 0.000000 4 C 1.340600 2.122860 2.124122 0.000000 5 H 2.103222 3.082847 2.449543 1.090455 0.000000 6 C 2.474667 2.745065 3.464243 1.457525 2.172444 7 H 2.698494 2.514398 3.781116 2.172444 3.113331 8 C 3.703780 4.081072 4.596808 2.474667 2.698494 9 H 4.081072 4.686092 4.796764 2.745065 2.514398 10 H 4.596808 4.796764 5.558900 3.464243 3.781116 6 7 8 9 10 6 C 0.000000 7 H 1.090455 0.000000 8 C 1.340600 2.103222 0.000000 9 H 2.122860 3.082847 1.087922 0.000000 10 H 2.124122 2.449543 1.085832 1.849721 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848674 0.109091 0.000000 2 1 0 -2.022441 1.183046 0.000000 3 1 0 -2.729158 -0.526346 0.000000 4 6 0 -0.608759 -0.400634 0.000000 5 1 0 -0.474034 -1.482734 0.000000 6 6 0 0.608759 0.400634 0.000000 7 1 0 0.474034 1.482734 0.000000 8 6 0 1.848674 -0.109091 0.000000 9 1 0 2.022441 -1.183046 0.000000 10 1 0 2.729158 0.526346 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 42.3043908 4.4088034 3.9926994 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 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 103.5464863706 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= 3.63D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\transbutadiene_optfreq_am1631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4383602. 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) = -155.992144760 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016362 -0.000011056 0.000000013 2 1 -0.000000640 -0.000005912 -0.000000006 3 1 -0.000013622 0.000010814 -0.000000008 4 6 0.000025594 0.000054152 0.000000017 5 1 0.000000995 -0.000003466 -0.000000006 6 6 -0.000025594 -0.000054152 -0.000000013 7 1 -0.000000995 0.000003466 0.000000002 8 6 0.000016362 0.000011056 -0.000000005 9 1 0.000000640 0.000005912 0.000000001 10 1 0.000013622 -0.000010814 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054152 RMS 0.000016987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033923 RMS 0.000012091 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= -2.20D-06 DEPred=-2.22D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 5.78D-03 DXNew= 5.0454D-01 1.7348D-02 Trust test= 9.89D-01 RLast= 5.78D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01418 0.02207 0.02207 0.02950 0.02950 Eigenvalues --- 0.02950 0.02950 0.11068 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16085 0.22000 0.23168 Eigenvalues --- 0.33208 0.33364 0.33942 0.33987 0.34487 Eigenvalues --- 0.34586 0.38321 0.58370 0.60010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97744 0.03050 -0.00793 Iteration 1 RMS(Cart)= 0.00005461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05587 -0.00001 0.00000 -0.00003 -0.00003 2.05585 R2 2.05192 -0.00002 -0.00002 -0.00003 -0.00004 2.05188 R3 2.53337 -0.00003 -0.00002 -0.00004 -0.00005 2.53331 R4 2.06066 0.00000 -0.00001 0.00002 0.00001 2.06068 R5 2.75432 -0.00002 0.00000 -0.00006 -0.00006 2.75426 R6 2.06066 0.00000 -0.00001 0.00002 0.00001 2.06068 R7 2.53337 -0.00003 -0.00002 -0.00004 -0.00005 2.53331 R8 2.05587 -0.00001 0.00000 -0.00003 -0.00003 2.05585 R9 2.05192 -0.00002 -0.00002 -0.00003 -0.00004 2.05188 A1 2.03552 0.00000 -0.00001 0.00002 0.00001 2.03553 A2 2.12124 0.00001 0.00001 0.00003 0.00004 2.12128 A3 2.12642 -0.00001 0.00000 -0.00005 -0.00005 2.12637 A4 2.08470 -0.00001 0.00000 -0.00004 -0.00004 2.08466 A5 2.16950 0.00002 -0.00002 0.00010 0.00009 2.16959 A6 2.02899 -0.00001 0.00001 -0.00006 -0.00005 2.02894 A7 2.02899 -0.00001 0.00001 -0.00006 -0.00005 2.02894 A8 2.16950 0.00002 -0.00002 0.00010 0.00009 2.16959 A9 2.08470 -0.00001 0.00000 -0.00004 -0.00004 2.08466 A10 2.12124 0.00001 0.00001 0.00003 0.00004 2.12128 A11 2.12642 -0.00001 0.00000 -0.00005 -0.00005 2.12637 A12 2.03552 0.00000 -0.00001 0.00002 0.00001 2.03553 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000116 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-6.802257D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3406 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4575 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3406 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0879 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.6268 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.5382 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.835 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.4444 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.3031 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2525 -DE/DX = 0.0 ! ! A7 A(4,6,7) 116.2525 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.3031 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.4444 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.5382 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.835 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.6268 -DE/DX = 0.0 ! ! 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) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 0.0 -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 1.849068 0.102191 -0.000001 2 1 0 2.026842 1.175490 -0.000001 3 1 0 2.727174 -0.536527 -0.000001 4 6 0 0.607260 -0.402903 -0.000001 5 1 0 0.468497 -1.484493 -0.000001 6 6 0 -0.607260 0.402903 0.000000 7 1 0 -0.468497 1.484493 0.000000 8 6 0 -1.849068 -0.102191 0.000000 9 1 0 -2.026842 -1.175490 0.000000 10 1 0 -2.727174 0.536527 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087922 0.000000 3 H 1.085832 1.849721 0.000000 4 C 1.340600 2.122860 2.124122 0.000000 5 H 2.103222 3.082847 2.449543 1.090455 0.000000 6 C 2.474667 2.745065 3.464243 1.457525 2.172444 7 H 2.698494 2.514398 3.781116 2.172444 3.113331 8 C 3.703780 4.081072 4.596808 2.474667 2.698494 9 H 4.081072 4.686092 4.796764 2.745065 2.514398 10 H 4.596808 4.796764 5.558900 3.464243 3.781116 6 7 8 9 10 6 C 0.000000 7 H 1.090455 0.000000 8 C 1.340600 2.103222 0.000000 9 H 2.122860 3.082847 1.087922 0.000000 10 H 2.124122 2.449543 1.085832 1.849721 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848674 0.109091 0.000000 2 1 0 -2.022441 1.183046 0.000000 3 1 0 -2.729158 -0.526346 0.000000 4 6 0 -0.608759 -0.400634 0.000000 5 1 0 -0.474034 -1.482734 0.000000 6 6 0 0.608759 0.400634 0.000000 7 1 0 0.474034 1.482734 0.000000 8 6 0 1.848674 -0.109091 0.000000 9 1 0 2.022441 -1.183046 0.000000 10 1 0 2.729158 0.526346 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 42.3043908 4.4088034 3.9926994 ********************************************************************** 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 -- -10.19245 -10.19210 -10.18379 -10.18379 -0.80143 Alpha occ. eigenvalues -- -0.72962 -0.60308 -0.55039 -0.46392 -0.45916 Alpha occ. eigenvalues -- -0.39134 -0.38493 -0.34437 -0.31981 -0.22901 Alpha virt. eigenvalues -- -0.02250 0.08544 0.11554 0.12566 0.13073 Alpha virt. eigenvalues -- 0.17490 0.19252 0.21193 0.32521 0.33672 Alpha virt. eigenvalues -- 0.39725 0.47207 0.51671 0.53025 0.57793 Alpha virt. eigenvalues -- 0.60789 0.62693 0.66252 0.67114 0.67142 Alpha virt. eigenvalues -- 0.69330 0.84373 0.85785 0.86387 0.88848 Alpha virt. eigenvalues -- 0.93868 0.94504 0.96239 1.06604 1.11832 Alpha virt. eigenvalues -- 1.13050 1.31984 1.34570 1.35378 1.42915 Alpha virt. eigenvalues -- 1.54127 1.65834 1.76689 1.82346 1.87595 Alpha virt. eigenvalues -- 1.94650 2.05204 2.10004 2.11493 2.16042 Alpha virt. eigenvalues -- 2.31572 2.39851 2.40510 2.47953 2.59852 Alpha virt. eigenvalues -- 2.73603 2.92590 2.98309 4.08648 4.12628 Alpha virt. eigenvalues -- 4.21289 4.44388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.069276 0.368663 0.362810 0.634777 -0.051897 -0.028142 2 H 0.368663 0.566926 -0.041969 -0.036342 0.005752 -0.010604 3 H 0.362810 -0.041969 0.557809 -0.020045 -0.006963 0.003890 4 C 0.634777 -0.036342 -0.020045 4.741701 0.366094 0.460039 5 H -0.051897 0.005752 -0.006963 0.366094 0.607111 -0.051574 6 C -0.028142 -0.010604 0.003890 0.460039 -0.051574 4.741701 7 H -0.006390 0.005806 -0.000009 -0.051574 0.005513 0.366094 8 C 0.003732 0.000303 -0.000216 -0.028142 -0.006390 0.634777 9 H 0.000303 0.000013 -0.000004 -0.010604 0.005806 -0.036342 10 H -0.000216 -0.000004 0.000003 0.003890 -0.000009 -0.020045 7 8 9 10 1 C -0.006390 0.003732 0.000303 -0.000216 2 H 0.005806 0.000303 0.000013 -0.000004 3 H -0.000009 -0.000216 -0.000004 0.000003 4 C -0.051574 -0.028142 -0.010604 0.003890 5 H 0.005513 -0.006390 0.005806 -0.000009 6 C 0.366094 0.634777 -0.036342 -0.020045 7 H 0.607111 -0.051897 0.005752 -0.006963 8 C -0.051897 5.069276 0.368663 0.362810 9 H 0.005752 0.368663 0.566926 -0.041969 10 H -0.006963 0.362810 -0.041969 0.557809 Mulliken charges: 1 1 C -0.352915 2 H 0.141455 3 H 0.144696 4 C -0.059794 5 H 0.126558 6 C -0.059794 7 H 0.126558 8 C -0.352915 9 H 0.141455 10 H 0.144696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066764 4 C 0.066764 6 C 0.066764 8 C -0.066764 Electronic spatial extent (au): = 335.9865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8427 YY= -22.6226 ZZ= -27.9367 XY= -0.0084 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6247 YY= 1.8448 ZZ= -3.4694 XY= -0.0084 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -338.4514 YYYY= -63.7526 ZZZZ= -29.0085 XXXY= 5.7007 XXXZ= 0.0000 YYYX= -1.5291 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.7009 XXZZ= -72.6480 YYZZ= -17.1336 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1414 N-N= 1.035464863706D+02 E-N=-5.675250626579D+02 KE= 1.544038638321D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d)|C4H6|XJ1213|09-Mar -2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity||Title Card Requi red||0,1|C,1.8490683971,0.1021907631,-0.00000083|H,2.0268417806,1.1754 899224,-0.0000005556|H,2.7271744036,-0.5365273488,-0.0000009175|C,0.60 7259655,-0.4029026818,-0.0000007458|H,0.4684969996,-1.4844927012,-0.00 0000818|C,-0.607259655,0.4029026818,-0.0000003162|H,-0.4684969996,1.48 44927012,-0.000000214|C,-1.8490683971,-0.1021907631,-0.0000001545|H,-2 .0268417806,-1.1754899224,-0.0000003081|H,-2.7271744036,0.5365273488,0 .0000000344||Version=EM64W-G09RevD.01|State=1-A|HF=-155.9921448|RMSD=2 .720e-009|RMSF=1.699e-005|Dipole=0.,0.,0.|Quadrupole=1.2079368,1.37148 05,-2.5794173,0.0068474,-0.0000001,0.0000006|PG=C01 [X(C4H6)]||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 09 11:56:43 2016. 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\transbutadiene_optfreq_am1631gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.8490683971,0.1021907631,-0.00000083 H,0,2.0268417806,1.1754899224,-0.0000005556 H,0,2.7271744036,-0.5365273488,-0.0000009175 C,0,0.607259655,-0.4029026818,-0.0000007458 H,0,0.4684969996,-1.4844927012,-0.000000818 C,0,-0.607259655,0.4029026818,-0.0000003162 H,0,-0.4684969996,1.4844927012,-0.000000214 C,0,-1.8490683971,-0.1021907631,-0.0000001545 H,0,-2.0268417806,-1.1754899224,-0.0000003081 H,0,-2.7271744036,0.5365273488,0.0000000344 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0858 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3406 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0905 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4575 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3406 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0858 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.6268 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.5382 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.835 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.4444 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.3031 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 116.2525 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 116.2525 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.3031 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.4444 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 121.5382 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 121.835 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 116.6268 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) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -180.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 0.0 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 1.849068 0.102191 -0.000001 2 1 0 2.026842 1.175490 -0.000001 3 1 0 2.727174 -0.536527 -0.000001 4 6 0 0.607260 -0.402903 -0.000001 5 1 0 0.468497 -1.484493 -0.000001 6 6 0 -0.607260 0.402903 0.000000 7 1 0 -0.468497 1.484493 0.000000 8 6 0 -1.849068 -0.102191 0.000000 9 1 0 -2.026842 -1.175490 0.000000 10 1 0 -2.727174 0.536527 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087922 0.000000 3 H 1.085832 1.849721 0.000000 4 C 1.340600 2.122860 2.124122 0.000000 5 H 2.103222 3.082847 2.449543 1.090455 0.000000 6 C 2.474667 2.745065 3.464243 1.457525 2.172444 7 H 2.698494 2.514398 3.781116 2.172444 3.113331 8 C 3.703780 4.081072 4.596808 2.474667 2.698494 9 H 4.081072 4.686092 4.796764 2.745065 2.514398 10 H 4.596808 4.796764 5.558900 3.464243 3.781116 6 7 8 9 10 6 C 0.000000 7 H 1.090455 0.000000 8 C 1.340600 2.103222 0.000000 9 H 2.122860 3.082847 1.087922 0.000000 10 H 2.124122 2.449543 1.085832 1.849721 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848674 0.109091 0.000000 2 1 0 -2.022441 1.183046 0.000000 3 1 0 -2.729158 -0.526346 0.000000 4 6 0 -0.608759 -0.400634 0.000000 5 1 0 -0.474034 -1.482734 0.000000 6 6 0 0.608759 0.400634 0.000000 7 1 0 0.474034 1.482734 0.000000 8 6 0 1.848674 -0.109091 0.000000 9 1 0 2.022441 -1.183046 0.000000 10 1 0 2.729158 0.526346 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 42.3043908 4.4088034 3.9926994 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 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 103.5464863706 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= 3.63D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\transbutadiene_optfreq_am1631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4383602. 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) = -155.992144760 A.U. after 1 cycles NFock= 1 Conv=0.82D-09 -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 canonical form, NReq=4349966. 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= 1.22D+02 1.03D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.59D-15 3.03D-09 XBig12= 9.40D+00 8.16D-01. 30 vectors produced by pass 2 Test12= 2.59D-15 3.03D-09 XBig12= 8.64D-02 7.83D-02. 30 vectors produced by pass 3 Test12= 2.59D-15 3.03D-09 XBig12= 6.74D-05 1.81D-03. 30 vectors produced by pass 4 Test12= 2.59D-15 3.03D-09 XBig12= 2.56D-08 4.46D-05. 11 vectors produced by pass 5 Test12= 2.59D-15 3.03D-09 XBig12= 1.18D-11 8.45D-07. 2 vectors produced by pass 6 Test12= 2.59D-15 3.03D-09 XBig12= 4.31D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 163 with 33 vectors. Isotropic polarizability for W= 0.000000 44.12 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 -- -10.19245 -10.19210 -10.18379 -10.18379 -0.80143 Alpha occ. eigenvalues -- -0.72962 -0.60308 -0.55039 -0.46392 -0.45916 Alpha occ. eigenvalues -- -0.39134 -0.38493 -0.34437 -0.31981 -0.22901 Alpha virt. eigenvalues -- -0.02250 0.08544 0.11554 0.12566 0.13073 Alpha virt. eigenvalues -- 0.17490 0.19252 0.21193 0.32521 0.33672 Alpha virt. eigenvalues -- 0.39725 0.47207 0.51671 0.53025 0.57793 Alpha virt. eigenvalues -- 0.60789 0.62693 0.66252 0.67114 0.67142 Alpha virt. eigenvalues -- 0.69330 0.84373 0.85785 0.86387 0.88848 Alpha virt. eigenvalues -- 0.93868 0.94504 0.96239 1.06604 1.11832 Alpha virt. eigenvalues -- 1.13050 1.31984 1.34570 1.35378 1.42915 Alpha virt. eigenvalues -- 1.54127 1.65834 1.76689 1.82346 1.87595 Alpha virt. eigenvalues -- 1.94650 2.05204 2.10004 2.11493 2.16042 Alpha virt. eigenvalues -- 2.31572 2.39851 2.40510 2.47953 2.59852 Alpha virt. eigenvalues -- 2.73603 2.92590 2.98309 4.08648 4.12628 Alpha virt. eigenvalues -- 4.21289 4.44388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.069276 0.368663 0.362810 0.634777 -0.051897 -0.028142 2 H 0.368663 0.566926 -0.041969 -0.036342 0.005752 -0.010604 3 H 0.362810 -0.041969 0.557809 -0.020045 -0.006963 0.003890 4 C 0.634777 -0.036342 -0.020045 4.741701 0.366094 0.460039 5 H -0.051897 0.005752 -0.006963 0.366094 0.607111 -0.051574 6 C -0.028142 -0.010604 0.003890 0.460039 -0.051574 4.741701 7 H -0.006390 0.005806 -0.000009 -0.051574 0.005513 0.366094 8 C 0.003732 0.000303 -0.000216 -0.028142 -0.006390 0.634777 9 H 0.000303 0.000013 -0.000004 -0.010604 0.005806 -0.036342 10 H -0.000216 -0.000004 0.000003 0.003890 -0.000009 -0.020045 7 8 9 10 1 C -0.006390 0.003732 0.000303 -0.000216 2 H 0.005806 0.000303 0.000013 -0.000004 3 H -0.000009 -0.000216 -0.000004 0.000003 4 C -0.051574 -0.028142 -0.010604 0.003890 5 H 0.005513 -0.006390 0.005806 -0.000009 6 C 0.366094 0.634777 -0.036342 -0.020045 7 H 0.607111 -0.051897 0.005752 -0.006963 8 C -0.051897 5.069276 0.368663 0.362810 9 H 0.005752 0.368663 0.566926 -0.041969 10 H -0.006963 0.362810 -0.041969 0.557809 Mulliken charges: 1 1 C -0.352915 2 H 0.141455 3 H 0.144696 4 C -0.059794 5 H 0.126558 6 C -0.059794 7 H 0.126558 8 C -0.352915 9 H 0.141455 10 H 0.144696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066764 4 C 0.066764 6 C 0.066764 8 C -0.066764 APT charges: 1 1 C -0.105991 2 H 0.024383 3 H 0.023719 4 C 0.057483 5 H 0.000405 6 C 0.057483 7 H 0.000405 8 C -0.105991 9 H 0.024383 10 H 0.023719 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.057888 4 C 0.057888 6 C 0.057888 8 C -0.057888 Electronic spatial extent (au): = 335.9865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8427 YY= -22.6226 ZZ= -27.9367 XY= -0.0084 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6247 YY= 1.8448 ZZ= -3.4694 XY= -0.0084 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -338.4514 YYYY= -63.7526 ZZZZ= -29.0085 XXXY= 5.7007 XXXZ= 0.0000 YYYX= -1.5291 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.7009 XXZZ= -72.6480 YYZZ= -17.1336 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1414 N-N= 1.035464863706D+02 E-N=-5.675250627996D+02 KE= 1.544038638249D+02 Exact polarizability: 77.665 -5.799 39.194 0.000 0.000 15.515 Approx polarizability: 126.340 -16.390 54.760 0.000 0.000 21.586 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0008 0.0007 0.0010 5.2414 7.8628 9.3321 Low frequencies --- 177.2167 297.2527 516.0148 Diagonal vibrational polarizability: 0.9887645 0.2452593 3.9877393 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 -- 177.2167 297.2527 516.0142 Red. masses -- 2.6390 2.1636 2.6867 Frc consts -- 0.0488 0.1126 0.4215 IR Inten -- 0.2132 2.6065 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.18 0.06 0.13 0.00 0.21 0.01 0.00 2 1 0.00 0.00 0.44 0.39 0.19 0.00 0.53 0.06 0.00 3 1 0.00 0.00 0.27 -0.14 0.40 0.00 0.04 0.26 0.00 4 6 0.00 0.00 -0.21 -0.06 -0.17 0.00 0.12 -0.13 0.00 5 1 0.00 0.00 -0.40 -0.22 -0.18 0.00 0.25 -0.10 0.00 6 6 0.00 0.00 -0.21 -0.06 -0.17 0.00 -0.12 0.13 0.00 7 1 0.00 0.00 -0.40 -0.22 -0.18 0.00 -0.25 0.10 0.00 8 6 0.00 0.00 0.18 0.06 0.13 0.00 -0.21 -0.01 0.00 9 1 0.00 0.00 0.44 0.39 0.19 0.00 -0.53 -0.06 0.00 10 1 0.00 0.00 0.27 -0.14 0.40 0.00 -0.04 -0.26 0.00 4 5 6 A A A Frequencies -- 539.8273 781.9086 907.3410 Red. masses -- 1.0741 1.6598 1.8163 Frc consts -- 0.1844 0.5979 0.8810 IR Inten -- 7.9425 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.12 0.05 0.00 2 1 0.00 0.00 -0.39 0.00 0.00 0.32 -0.34 -0.03 0.00 3 1 0.00 0.00 0.50 0.00 0.00 -0.60 0.44 -0.38 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 0.17 0.09 0.11 0.00 5 1 0.00 0.00 0.32 0.00 0.00 -0.09 -0.02 0.10 0.00 6 6 0.00 0.00 -0.05 0.00 0.00 -0.17 -0.09 -0.11 0.00 7 1 0.00 0.00 0.32 0.00 0.00 0.09 0.02 -0.10 0.00 8 6 0.00 0.00 0.02 0.00 0.00 0.01 -0.12 -0.05 0.00 9 1 0.00 0.00 -0.39 0.00 0.00 -0.32 0.34 0.03 0.00 10 1 0.00 0.00 0.50 0.00 0.00 0.60 -0.44 0.38 0.00 7 8 9 A A A Frequencies -- 927.7229 931.6564 1003.5667 Red. masses -- 1.3666 1.3476 1.1771 Frc consts -- 0.6930 0.6892 0.6985 IR Inten -- 78.8026 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.02 2 1 0.00 0.00 0.49 0.00 0.00 -0.54 0.00 0.00 0.28 3 1 0.00 0.00 0.50 0.00 0.00 -0.44 0.00 0.00 -0.24 4 6 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.09 5 1 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.60 6 6 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.09 7 1 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.60 8 6 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.02 9 1 0.00 0.00 0.49 0.00 0.00 0.54 0.00 0.00 -0.28 10 1 0.00 0.00 0.50 0.00 0.00 0.44 0.00 0.00 0.24 10 11 12 A A A Frequencies -- 1011.0157 1064.9169 1240.6581 Red. masses -- 1.1981 1.0909 1.9558 Frc consts -- 0.7215 0.7289 1.7737 IR Inten -- 2.3058 25.6059 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.00 0.00 0.00 0.00 -0.04 -0.05 0.00 2 1 0.41 0.01 0.00 0.00 0.00 -0.32 0.27 0.00 0.00 3 1 -0.31 0.30 0.00 0.00 0.00 0.21 -0.19 0.16 0.00 4 6 0.00 0.04 0.00 0.00 0.00 0.06 0.07 0.18 0.00 5 1 0.36 0.08 0.00 0.00 0.00 -0.59 0.51 0.24 0.00 6 6 0.00 0.04 0.00 0.00 0.00 0.06 -0.07 -0.18 0.00 7 1 0.36 0.08 0.00 0.00 0.00 -0.59 -0.51 -0.24 0.00 8 6 -0.04 -0.07 0.00 0.00 0.00 0.00 0.04 0.05 0.00 9 1 0.41 0.01 0.00 0.00 0.00 -0.32 -0.27 0.00 0.00 10 1 -0.31 0.30 0.00 0.00 0.00 0.21 0.19 -0.16 0.00 13 14 15 A A A Frequencies -- 1329.4420 1331.4137 1435.2319 Red. masses -- 1.3508 1.2796 1.2535 Frc consts -- 1.4066 1.3365 1.5213 IR Inten -- 0.0000 2.0740 2.6790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.00 0.02 -0.08 0.00 -0.02 0.00 0.00 2 1 -0.40 0.03 0.00 0.26 -0.04 0.00 -0.45 -0.05 0.00 3 1 -0.03 0.05 0.00 -0.07 0.06 0.00 -0.33 0.39 0.00 4 6 0.02 -0.08 0.00 0.01 0.08 0.00 0.10 -0.02 0.00 5 1 0.57 -0.02 0.00 -0.64 0.00 0.00 -0.12 -0.06 0.00 6 6 -0.02 0.08 0.00 0.01 0.08 0.00 0.10 -0.02 0.00 7 1 -0.57 0.02 0.00 -0.64 0.00 0.00 -0.12 -0.06 0.00 8 6 0.04 -0.08 0.00 0.02 -0.08 0.00 -0.02 0.00 0.00 9 1 0.40 -0.03 0.00 0.26 -0.04 0.00 -0.45 -0.05 0.00 10 1 0.03 -0.05 0.00 -0.07 0.06 0.00 -0.33 0.39 0.00 16 17 18 A A A Frequencies -- 1496.4058 1677.2766 1729.9222 Red. masses -- 1.2197 3.5213 4.4454 Frc consts -- 1.6092 5.8367 7.8381 IR Inten -- 0.0000 12.4986 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 -0.24 0.08 0.00 0.22 -0.08 0.00 2 1 0.41 0.10 0.00 0.39 0.21 0.00 -0.27 -0.19 0.00 3 1 0.30 -0.41 0.00 0.07 -0.39 0.00 -0.02 0.28 0.00 4 6 -0.08 -0.02 0.00 0.21 -0.06 0.00 -0.31 0.05 0.00 5 1 0.24 0.02 0.00 -0.14 -0.13 0.00 0.36 0.16 0.00 6 6 0.08 0.02 0.00 0.21 -0.06 0.00 0.31 -0.05 0.00 7 1 -0.24 -0.02 0.00 -0.14 -0.13 0.00 -0.36 -0.16 0.00 8 6 0.04 -0.03 0.00 -0.24 0.08 0.00 -0.22 0.08 0.00 9 1 -0.41 -0.10 0.00 0.39 0.21 0.00 0.27 0.19 0.00 10 1 -0.30 0.41 0.00 0.07 -0.39 0.00 0.02 -0.28 0.00 19 20 21 A A A Frequencies -- 3147.3492 3157.7342 3163.9175 Red. masses -- 1.0810 1.0808 1.0697 Frc consts -- 6.3089 6.3494 6.3090 IR Inten -- 0.0000 32.0832 8.2122 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.00 2 1 -0.02 0.16 0.00 -0.02 0.15 0.00 -0.08 0.54 0.00 3 1 -0.15 -0.12 0.00 -0.17 -0.13 0.00 -0.30 -0.23 0.00 4 6 0.01 -0.06 0.00 0.01 -0.06 0.00 -0.01 0.02 0.00 5 1 -0.08 0.65 0.00 -0.08 0.65 0.00 0.03 -0.23 0.00 6 6 -0.01 0.06 0.00 0.01 -0.06 0.00 -0.01 0.02 0.00 7 1 0.08 -0.65 0.00 -0.08 0.65 0.00 0.03 -0.23 0.00 8 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.00 9 1 0.02 -0.16 0.00 -0.02 0.15 0.00 -0.08 0.54 0.00 10 1 0.15 0.12 0.00 -0.17 -0.13 0.00 -0.30 -0.23 0.00 22 23 24 A A A Frequencies -- 3165.1976 3246.2243 3246.6650 Red. masses -- 1.0678 1.1158 1.1155 Frc consts -- 6.3027 6.9277 6.9275 IR Inten -- 0.0000 0.0000 33.2000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 -0.03 -0.06 0.00 0.03 0.06 0.00 2 1 0.08 -0.54 0.00 -0.07 0.41 0.00 0.07 -0.41 0.00 3 1 0.30 0.23 0.00 0.46 0.33 0.00 -0.46 -0.33 0.00 4 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.03 0.23 0.00 -0.01 0.06 0.00 0.01 -0.09 0.00 6 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 1 0.03 -0.23 0.00 0.01 -0.06 0.00 0.01 -0.09 0.00 8 6 0.04 -0.03 0.00 0.03 0.06 0.00 0.03 0.06 0.00 9 1 -0.08 0.54 0.00 0.07 -0.41 0.00 0.07 -0.41 0.00 10 1 -0.30 -0.23 0.00 -0.46 -0.33 0.00 -0.46 -0.33 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 -- 42.66085 409.34944 452.01029 X 0.99999 -0.00489 0.00000 Y 0.00489 0.99999 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.03029 0.21159 0.19162 Rotational constants (GHZ): 42.30439 4.40880 3.99270 Zero-point vibrational energy 224454.6 (Joules/Mol) 53.64593 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 254.97 427.68 742.43 776.69 1124.99 (Kelvin) 1305.46 1334.78 1340.44 1443.91 1454.62 1532.18 1785.03 1912.77 1915.60 2064.98 2152.99 2413.22 2488.97 4528.33 4543.27 4552.17 4554.01 4670.59 4671.22 Zero-point correction= 0.085490 (Hartree/Particle) Thermal correction to Energy= 0.090135 Thermal correction to Enthalpy= 0.091079 Thermal correction to Gibbs Free Energy= 0.059045 Sum of electronic and zero-point Energies= -155.906655 Sum of electronic and thermal Energies= -155.902010 Sum of electronic and thermal Enthalpies= -155.901065 Sum of electronic and thermal Free Energies= -155.933100 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.561 15.720 67.422 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.583 Vibrational 54.783 9.759 5.955 Vibration 1 0.628 1.870 2.358 Vibration 2 0.691 1.679 1.432 Vibration 3 0.871 1.215 0.619 Vibration 4 0.895 1.162 0.566 Q Log10(Q) Ln(Q) Total Bot 0.693755D-27 -27.158794 -62.535435 Total V=0 0.145848D+13 12.163902 28.008419 Vib (Bot) 0.139673D-38 -38.854889 -89.466687 Vib (Bot) 1 0.113444D+01 0.054783 0.126142 Vib (Bot) 2 0.640767D+00 -0.193300 -0.445089 Vib (Bot) 3 0.313951D+00 -0.503139 -1.158520 Vib (Bot) 4 0.293540D+00 -0.532333 -1.225742 Vib (V=0) 0.293635D+01 0.467807 1.077166 Vib (V=0) 1 0.173974D+01 0.240485 0.553737 Vib (V=0) 2 0.131276D+01 0.118186 0.272134 Vib (V=0) 3 0.109039D+01 0.037583 0.086539 Vib (V=0) 4 0.107980D+01 0.033342 0.076774 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.318040D+05 4.502482 10.367349 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016351 -0.000011046 0.000000013 2 1 -0.000000642 -0.000005918 -0.000000006 3 1 -0.000013624 0.000010813 -0.000000008 4 6 0.000025597 0.000054152 0.000000017 5 1 0.000000993 -0.000003471 -0.000000006 6 6 -0.000025597 -0.000054152 -0.000000013 7 1 -0.000000993 0.000003471 0.000000002 8 6 0.000016351 0.000011046 -0.000000005 9 1 0.000000642 0.000005918 0.000000001 10 1 0.000013624 -0.000010813 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054152 RMS 0.000016986 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033916 RMS 0.000012090 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 --- 0.00785 0.02361 0.02407 0.02956 0.03225 Eigenvalues --- 0.03851 0.04045 0.10717 0.10914 0.11229 Eigenvalues --- 0.11373 0.11950 0.13793 0.15718 0.18867 Eigenvalues --- 0.34717 0.35192 0.35650 0.36055 0.36141 Eigenvalues --- 0.36608 0.36650 0.61637 0.62651 Angle between quadratic step and forces= 33.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008167 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05587 -0.00001 0.00000 -0.00002 -0.00002 2.05585 R2 2.05192 -0.00002 0.00000 -0.00004 -0.00004 2.05188 R3 2.53337 -0.00003 0.00000 -0.00006 -0.00006 2.53331 R4 2.06066 0.00000 0.00000 0.00002 0.00002 2.06068 R5 2.75432 -0.00002 0.00000 -0.00007 -0.00007 2.75425 R6 2.06066 0.00000 0.00000 0.00002 0.00002 2.06068 R7 2.53337 -0.00003 0.00000 -0.00006 -0.00006 2.53331 R8 2.05587 -0.00001 0.00000 -0.00002 -0.00002 2.05585 R9 2.05192 -0.00002 0.00000 -0.00004 -0.00004 2.05188 A1 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 A2 2.12124 0.00001 0.00000 0.00007 0.00007 2.12131 A3 2.12642 -0.00001 0.00000 -0.00007 -0.00007 2.12635 A4 2.08470 -0.00001 0.00000 -0.00007 -0.00007 2.08463 A5 2.16950 0.00002 0.00000 0.00012 0.00012 2.16962 A6 2.02899 -0.00001 0.00000 -0.00006 -0.00006 2.02893 A7 2.02899 -0.00001 0.00000 -0.00006 -0.00006 2.02893 A8 2.16950 0.00002 0.00000 0.00012 0.00012 2.16962 A9 2.08470 -0.00001 0.00000 -0.00007 -0.00007 2.08463 A10 2.12124 0.00001 0.00000 0.00007 0.00007 2.12131 A11 2.12642 -0.00001 0.00000 -0.00007 -0.00007 2.12635 A12 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000192 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-8.283791D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3406 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4575 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3406 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0879 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.6268 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.5382 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.835 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.4444 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.3031 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2525 -DE/DX = 0.0 ! ! A7 A(4,6,7) 116.2525 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.3031 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.4444 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.5382 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.835 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.6268 -DE/DX = 0.0 ! ! 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) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 0.0 -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-276|Freq|RB3LYP|6-31G(d)|C4H6|XJ1213|09-Mar -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.8490683971,0.1021907631,-0.00000 083|H,2.0268417806,1.1754899224,-0.0000005556|H,2.7271744036,-0.536527 3488,-0.0000009175|C,0.607259655,-0.4029026818,-0.0000007458|H,0.46849 69996,-1.4844927012,-0.000000818|C,-0.607259655,0.4029026818,-0.000000 3162|H,-0.4684969996,1.4844927012,-0.000000214|C,-1.8490683971,-0.1021 907631,-0.0000001545|H,-2.0268417806,-1.1754899224,-0.0000003081|H,-2. 7271744036,0.5365273488,0.0000000344||Version=EM64W-G09RevD.01|State=1 -A|HF=-155.9921448|RMSD=8.212e-010|RMSF=1.699e-005|ZeroPoint=0.0854902 |Thermal=0.0901352|Dipole=0.,0.,0.|DipoleDeriv=-0.133299,-0.0375871,0. 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 09 11:57:01 2016.