Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1368. 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 14-Dec-2017 ****************************************** %chk=H:\Exercise 2 TS comp\CyclohexadieneB3LYPopt+freq.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(-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 -4.73684 1.22291 0. C -5.88672 1.9132 0. C -5.88672 -0.92897 0. C -4.73684 -0.23867 0. H -3.76696 1.71571 0. H -5.90345 3.00184 0. H -5.90345 -2.0176 -0.00001 H -3.76696 -0.73147 0. C -7.23805 1.26365 0.00001 H -7.80335 1.62777 -0.88417 H -7.80333 1.62776 0.8842 C -7.23805 -0.27942 0. H -7.80334 -0.64352 -0.88419 H -7.80334 -0.64353 0.88418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3412 estimate D2E/DX2 ! ! R2 R(1,4) 1.4616 estimate D2E/DX2 ! ! R3 R(1,5) 1.0879 estimate D2E/DX2 ! ! R4 R(2,6) 1.0888 estimate D2E/DX2 ! ! R5 R(2,9) 1.4993 estimate D2E/DX2 ! ! R6 R(3,4) 1.3412 estimate D2E/DX2 ! ! R7 R(3,7) 1.0888 estimate D2E/DX2 ! ! R8 R(3,12) 1.4993 estimate D2E/DX2 ! ! R9 R(4,8) 1.0879 estimate D2E/DX2 ! ! R10 R(9,10) 1.1108 estimate D2E/DX2 ! ! R11 R(9,11) 1.1108 estimate D2E/DX2 ! ! R12 R(9,12) 1.5431 estimate D2E/DX2 ! ! R13 R(12,13) 1.1108 estimate D2E/DX2 ! ! R14 R(12,14) 1.1108 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.9771 estimate D2E/DX2 ! ! A2 A(2,1,5) 122.0876 estimate D2E/DX2 ! ! A3 A(4,1,5) 116.9353 estimate D2E/DX2 ! ! A4 A(1,2,6) 121.8571 estimate D2E/DX2 ! ! A5 A(1,2,9) 123.3506 estimate D2E/DX2 ! ! A6 A(6,2,9) 114.7923 estimate D2E/DX2 ! ! A7 A(4,3,7) 121.8571 estimate D2E/DX2 ! ! A8 A(4,3,12) 123.3506 estimate D2E/DX2 ! ! A9 A(7,3,12) 114.7923 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.9771 estimate D2E/DX2 ! ! A11 A(1,4,8) 116.9353 estimate D2E/DX2 ! ! A12 A(3,4,8) 122.0876 estimate D2E/DX2 ! ! A13 A(2,9,10) 108.4609 estimate D2E/DX2 ! ! A14 A(2,9,11) 108.4608 estimate D2E/DX2 ! ! A15 A(2,9,12) 115.6723 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.4956 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.1344 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.1344 estimate D2E/DX2 ! ! A19 A(3,12,9) 115.6723 estimate D2E/DX2 ! ! A20 A(3,12,13) 108.4608 estimate D2E/DX2 ! ! A21 A(3,12,14) 108.4608 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.1344 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.1343 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.4956 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -179.9999 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 0.0002 estimate D2E/DX2 ! ! D3 D(5,1,2,6) 0.0 estimate D2E/DX2 ! ! D4 D(5,1,2,9) -179.9999 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0002 estimate D2E/DX2 ! ! D6 D(2,1,4,8) -179.9998 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.9997 estimate D2E/DX2 ! ! D8 D(5,1,4,8) 0.0002 estimate D2E/DX2 ! ! D9 D(1,2,9,10) -122.9489 estimate D2E/DX2 ! ! D10 D(1,2,9,11) 122.9477 estimate D2E/DX2 ! ! D11 D(1,2,9,12) -0.0006 estimate D2E/DX2 ! ! D12 D(6,2,9,10) 57.0512 estimate D2E/DX2 ! ! D13 D(6,2,9,11) -57.0523 estimate D2E/DX2 ! ! D14 D(6,2,9,12) 179.9995 estimate D2E/DX2 ! ! D15 D(7,3,4,1) 179.9998 estimate D2E/DX2 ! ! D16 D(7,3,4,8) -0.0001 estimate D2E/DX2 ! ! D17 D(12,3,4,1) -0.0001 estimate D2E/DX2 ! ! D18 D(12,3,4,8) 179.9999 estimate D2E/DX2 ! ! D19 D(4,3,12,9) -0.0003 estimate D2E/DX2 ! ! D20 D(4,3,12,13) 122.948 estimate D2E/DX2 ! ! D21 D(4,3,12,14) -122.9485 estimate D2E/DX2 ! ! D22 D(7,3,12,9) 179.9998 estimate D2E/DX2 ! ! D23 D(7,3,12,13) -57.0519 estimate D2E/DX2 ! ! D24 D(7,3,12,14) 57.0515 estimate D2E/DX2 ! ! D25 D(2,9,12,3) 0.0006 estimate D2E/DX2 ! ! D26 D(2,9,12,13) -122.5915 estimate D2E/DX2 ! ! D27 D(2,9,12,14) 122.5927 estimate D2E/DX2 ! ! D28 D(10,9,12,3) 122.5928 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 0.0006 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -114.8151 estimate D2E/DX2 ! ! D31 D(11,9,12,3) -122.5915 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 114.8164 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 0.0006 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.736842 1.222910 0.000000 2 6 0 -5.886723 1.913202 0.000002 3 6 0 -5.886723 -0.928966 -0.000002 4 6 0 -4.736842 -0.238674 0.000000 5 1 0 -3.766961 1.715710 -0.000003 6 1 0 -5.903445 3.001836 0.000000 7 1 0 -5.903445 -2.017600 -0.000005 8 1 0 -3.766961 -0.731474 0.000001 9 6 0 -7.238053 1.263654 0.000008 10 1 0 -7.803349 1.627768 -0.884170 11 1 0 -7.803334 1.627756 0.884200 12 6 0 -7.238053 -0.279418 -0.000002 13 1 0 -7.803339 -0.643521 -0.884190 14 1 0 -7.803344 -0.643531 0.884179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341167 0.000000 3 C 2.439835 2.842168 0.000000 4 C 1.461584 2.439835 1.341167 0.000000 5 H 1.087898 2.128942 3.389351 2.181808 0.000000 6 H 2.127332 1.088762 3.930838 3.444106 2.493729 7 H 3.444106 3.930838 1.088762 2.127332 4.301415 8 H 2.181808 3.389351 2.128942 1.087898 2.447184 9 C 2.501543 1.499335 2.575592 2.917712 3.500405 10 H 3.217007 2.129950 3.315433 3.697138 4.133027 11 H 3.216999 2.129949 3.315424 3.697126 4.133020 12 C 2.917712 2.575592 1.499335 2.501543 4.003625 13 H 3.697129 3.315425 2.129949 3.217001 4.758162 14 H 3.697135 3.315432 2.129950 3.217004 4.758170 6 7 8 9 10 6 H 0.000000 7 H 5.019436 0.000000 8 H 4.301415 2.493729 0.000000 9 C 2.191450 3.542288 4.003625 0.000000 10 H 2.505884 4.204770 4.758173 1.110815 0.000000 11 H 2.505890 4.204761 4.758159 1.110814 1.768370 12 C 3.542288 2.191450 3.500405 1.543072 2.176849 13 H 4.204761 2.505888 4.133023 2.176849 2.271289 14 H 4.204770 2.505886 4.133025 2.176848 2.878517 11 12 13 14 11 H 0.000000 12 C 2.176848 0.000000 13 H 2.878524 1.110814 0.000000 14 H 2.271287 1.110814 1.768369 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.283467 0.730792 -0.000001 2 6 0 0.133586 1.421084 0.000001 3 6 0 0.133586 -1.421084 -0.000003 4 6 0 1.283467 -0.730792 -0.000001 5 1 0 2.253348 1.223592 -0.000004 6 1 0 0.116864 2.509718 -0.000001 7 1 0 0.116864 -2.509718 -0.000006 8 1 0 2.253348 -1.223592 0.000000 9 6 0 -1.217744 0.771536 0.000007 10 1 0 -1.783040 1.135650 -0.884171 11 1 0 -1.783025 1.135638 0.884199 12 6 0 -1.217744 -0.771536 -0.000003 13 1 0 -1.783030 -1.135639 -0.884191 14 1 0 -1.783035 -1.135649 0.884178 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0722656 4.9686991 2.5910880 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.7458148767 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 130 RedAO= T EigKep= 9.04D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=37452126. 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) = -233.426662116 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18777 -10.18758 -10.18065 -10.18065 -10.17703 Alpha occ. eigenvalues -- -10.17670 -0.82868 -0.73707 -0.73622 -0.61330 Alpha occ. eigenvalues -- -0.58525 -0.49782 -0.46543 -0.45113 -0.42179 Alpha occ. eigenvalues -- -0.40657 -0.38117 -0.35972 -0.32707 -0.31506 Alpha occ. eigenvalues -- -0.30295 -0.20002 Alpha virt. eigenvalues -- -0.01762 0.08818 0.10592 0.12551 0.12804 Alpha virt. eigenvalues -- 0.14612 0.16930 0.17123 0.19624 0.22972 Alpha virt. eigenvalues -- 0.23746 0.25320 0.27341 0.34555 0.45500 Alpha virt. eigenvalues -- 0.47950 0.52027 0.53782 0.53956 0.58237 Alpha virt. eigenvalues -- 0.59174 0.61241 0.63274 0.63535 0.63983 Alpha virt. eigenvalues -- 0.66155 0.68313 0.68495 0.70606 0.76357 Alpha virt. eigenvalues -- 0.82402 0.83267 0.83584 0.85704 0.86138 Alpha virt. eigenvalues -- 0.90003 0.90041 0.91689 0.92208 0.92998 Alpha virt. eigenvalues -- 0.96976 1.06072 1.11835 1.18445 1.20619 Alpha virt. eigenvalues -- 1.23325 1.31476 1.36557 1.41585 1.42148 Alpha virt. eigenvalues -- 1.47510 1.62341 1.66885 1.70213 1.80941 Alpha virt. eigenvalues -- 1.81912 1.83453 1.83677 1.84741 1.85683 Alpha virt. eigenvalues -- 1.94821 1.95726 2.00124 2.00302 2.03526 Alpha virt. eigenvalues -- 2.09732 2.15358 2.19302 2.22368 2.26169 Alpha virt. eigenvalues -- 2.28389 2.34027 2.34326 2.38621 2.40597 Alpha virt. eigenvalues -- 2.45048 2.46554 2.48198 2.49832 2.53772 Alpha virt. eigenvalues -- 2.54290 2.55061 2.58195 2.61012 2.68052 Alpha virt. eigenvalues -- 2.71512 2.72468 2.75945 2.79777 2.87406 Alpha virt. eigenvalues -- 2.93141 3.00089 3.10005 3.20284 3.24826 Alpha virt. eigenvalues -- 3.28027 3.29893 3.34851 3.37149 3.48116 Alpha virt. eigenvalues -- 3.49890 3.79478 4.13461 4.23285 4.29715 Alpha virt. eigenvalues -- 4.48157 4.54737 4.82955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783997 0.669923 -0.036040 0.421699 0.372031 -0.034073 2 C 0.669923 4.867787 -0.031311 -0.036040 -0.048430 0.369925 3 C -0.036040 -0.031311 4.867787 0.669923 0.006490 0.000135 4 C 0.421699 -0.036040 0.669923 4.783997 -0.048080 0.005580 5 H 0.372031 -0.048430 0.006490 -0.048080 0.650961 -0.008596 6 H -0.034073 0.369925 0.000135 0.005580 -0.008596 0.640408 7 H 0.005580 0.000135 0.369925 -0.034073 -0.000167 0.000009 8 H -0.048080 0.006490 -0.048430 0.372031 -0.007061 -0.000167 9 C -0.029963 0.373566 -0.030351 -0.030376 0.006357 -0.054598 10 H -0.001320 -0.034888 0.002055 0.001422 -0.000174 -0.001277 11 H -0.001320 -0.034888 0.002055 0.001422 -0.000174 -0.001277 12 C -0.030376 -0.030351 0.373566 -0.029963 -0.000062 0.004656 13 H 0.001422 0.002055 -0.034888 -0.001320 0.000013 -0.000151 14 H 0.001422 0.002055 -0.034888 -0.001320 0.000013 -0.000151 7 8 9 10 11 12 1 C 0.005580 -0.048080 -0.029963 -0.001320 -0.001320 -0.030376 2 C 0.000135 0.006490 0.373566 -0.034888 -0.034888 -0.030351 3 C 0.369925 -0.048430 -0.030351 0.002055 0.002055 0.373566 4 C -0.034073 0.372031 -0.030376 0.001422 0.001422 -0.029963 5 H -0.000167 -0.007061 0.006357 -0.000174 -0.000174 -0.000062 6 H 0.000009 -0.000167 -0.054598 -0.001277 -0.001277 0.004656 7 H 0.640408 -0.008596 0.004656 -0.000151 -0.000151 -0.054598 8 H -0.008596 0.650961 -0.000062 0.000013 0.000013 0.006357 9 C 0.004656 -0.000062 4.953111 0.374996 0.374996 0.343491 10 H -0.000151 0.000013 0.374996 0.633982 -0.039772 -0.032679 11 H -0.000151 0.000013 0.374996 -0.039772 0.633982 -0.032680 12 C -0.054598 0.006357 0.343491 -0.032679 -0.032680 4.953111 13 H -0.001277 -0.000174 -0.032679 -0.014642 0.004968 0.374996 14 H -0.001277 -0.000174 -0.032679 0.004968 -0.014642 0.374996 13 14 1 C 0.001422 0.001422 2 C 0.002055 0.002055 3 C -0.034888 -0.034888 4 C -0.001320 -0.001320 5 H 0.000013 0.000013 6 H -0.000151 -0.000151 7 H -0.001277 -0.001277 8 H -0.000174 -0.000174 9 C -0.032679 -0.032679 10 H -0.014642 0.004968 11 H 0.004968 -0.014642 12 C 0.374996 0.374996 13 H 0.633982 -0.039772 14 H -0.039772 0.633982 Mulliken charges: 1 1 C -0.074902 2 C -0.076026 3 C -0.076026 4 C -0.074902 5 H 0.076881 6 H 0.079577 7 H 0.079577 8 H 0.076881 9 C -0.220464 10 H 0.107467 11 H 0.107468 12 C -0.220464 13 H 0.107467 14 H 0.107467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001979 2 C 0.003551 3 C 0.003551 4 C 0.001979 9 C -0.005530 12 C -0.005530 Electronic spatial extent (au): = 516.7659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5485 Y= 0.0000 Z= 0.0000 Tot= 0.5485 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1522 YY= -34.8336 ZZ= -38.4629 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6640 YY= 0.9826 ZZ= -2.6467 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6411 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.3794 XXY= 0.0000 XXZ= 0.0000 XZZ= -3.7940 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.8449 YYYY= -305.4983 ZZZZ= -53.6931 XXXY= 0.0000 XXXZ= 0.0002 YYYX= 0.0000 YYYZ= -0.0003 ZZZX= 0.0002 ZZZY= -0.0003 XXYY= -107.0673 XXZZ= -64.1854 YYZZ= -66.5981 XXYZ= -0.0002 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.177458148767D+02 E-N=-9.753205665000D+02 KE= 2.310893015915D+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 -0.001033676 0.003099489 -0.000000028 2 6 0.004385131 0.005215848 -0.000000111 3 6 0.004385134 -0.005215851 0.000000047 4 6 -0.001033677 -0.003099491 0.000000056 5 1 -0.002329299 0.002776225 0.000000004 6 1 0.003675948 -0.000231019 0.000000055 7 1 0.003675949 0.000231018 0.000000071 8 1 -0.002329299 -0.002776225 -0.000000072 9 6 -0.010912223 0.005876237 -0.000000059 10 1 0.003107187 -0.000081703 0.007164780 11 1 0.003106928 -0.000081467 -0.007164563 12 6 -0.010912048 -0.005876128 0.000000034 13 1 0.003106922 0.000081494 0.007164345 14 1 0.003107025 0.000081572 -0.007164558 ------------------------------------------------------------------- Cartesian Forces: Max 0.010912223 RMS 0.004136915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010617555 RMS 0.002958584 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00445 0.01280 0.01469 0.01679 0.02035 Eigenvalues --- 0.02043 0.02381 0.03477 0.03526 0.05371 Eigenvalues --- 0.05659 0.09921 0.09929 0.10067 0.12546 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21969 Eigenvalues --- 0.21995 0.22000 0.27826 0.31395 0.32195 Eigenvalues --- 0.32514 0.32514 0.32514 0.32514 0.34956 Eigenvalues --- 0.34956 0.35057 0.35057 0.35991 0.54233 Eigenvalues --- 0.55981 RFO step: Lambda=-2.54057163D-03 EMin= 4.45388825D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01985428 RMS(Int)= 0.00019334 Iteration 2 RMS(Cart)= 0.00018521 RMS(Int)= 0.00003264 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53444 -0.00284 0.00000 -0.00495 -0.00495 2.52949 R2 2.76199 0.00596 0.00000 0.01614 0.01615 2.77814 R3 2.05583 -0.00082 0.00000 -0.00232 -0.00232 2.05351 R4 2.05746 -0.00029 0.00000 -0.00082 -0.00082 2.05665 R5 2.83333 0.00636 0.00000 0.01942 0.01942 2.85275 R6 2.53444 -0.00284 0.00000 -0.00495 -0.00495 2.52949 R7 2.05746 -0.00029 0.00000 -0.00082 -0.00082 2.05665 R8 2.83333 0.00636 0.00000 0.01942 0.01942 2.85275 R9 2.05583 -0.00082 0.00000 -0.00232 -0.00232 2.05351 R10 2.09914 -0.00731 0.00000 -0.02231 -0.02231 2.07682 R11 2.09913 -0.00731 0.00000 -0.02231 -0.02231 2.07682 R12 2.91598 0.01062 0.00000 0.03718 0.03718 2.95316 R13 2.09913 -0.00731 0.00000 -0.02231 -0.02231 2.07682 R14 2.09913 -0.00731 0.00000 -0.02231 -0.02231 2.07682 A1 2.11145 0.00200 0.00000 0.00794 0.00795 2.11940 A2 2.13083 -0.00463 0.00000 -0.02630 -0.02630 2.10453 A3 2.04091 0.00263 0.00000 0.01835 0.01835 2.05925 A4 2.12681 -0.00321 0.00000 -0.02009 -0.02009 2.10671 A5 2.15287 -0.00114 0.00000 -0.00629 -0.00629 2.14658 A6 2.00350 0.00435 0.00000 0.02639 0.02639 2.02989 A7 2.12681 -0.00321 0.00000 -0.02009 -0.02009 2.10671 A8 2.15287 -0.00114 0.00000 -0.00629 -0.00629 2.14658 A9 2.00350 0.00435 0.00000 0.02639 0.02639 2.02989 A10 2.11145 0.00200 0.00000 0.00794 0.00795 2.11940 A11 2.04091 0.00263 0.00000 0.01835 0.01835 2.05925 A12 2.13083 -0.00463 0.00000 -0.02630 -0.02630 2.10453 A13 1.89300 -0.00063 0.00000 -0.00603 -0.00606 1.88693 A14 1.89300 -0.00063 0.00000 -0.00603 -0.00606 1.88693 A15 2.01886 -0.00086 0.00000 -0.00165 -0.00166 2.01720 A16 1.84125 -0.00166 0.00000 -0.02161 -0.02176 1.81949 A17 1.90475 0.00182 0.00000 0.01649 0.01648 1.92123 A18 1.90475 0.00182 0.00000 0.01649 0.01648 1.92123 A19 2.01886 -0.00086 0.00000 -0.00165 -0.00166 2.01720 A20 1.89300 -0.00063 0.00000 -0.00603 -0.00606 1.88693 A21 1.89300 -0.00063 0.00000 -0.00603 -0.00606 1.88693 A22 1.90475 0.00182 0.00000 0.01649 0.01648 1.92123 A23 1.90475 0.00182 0.00000 0.01649 0.01648 1.92123 A24 1.84125 -0.00166 0.00000 -0.02161 -0.02176 1.81949 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 -2.14586 -0.00130 0.00000 -0.01578 -0.01573 -2.16159 D10 2.14584 0.00130 0.00000 0.01578 0.01573 2.16157 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 0.99573 -0.00130 0.00000 -0.01578 -0.01573 0.98000 D13 -0.99575 0.00130 0.00000 0.01578 0.01573 -0.98002 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D20 2.14585 0.00130 0.00000 0.01578 0.01573 2.16158 D21 -2.14586 -0.00130 0.00000 -0.01578 -0.01573 -2.16159 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.99574 0.00130 0.00000 0.01578 0.01573 -0.98002 D24 0.99574 -0.00130 0.00000 -0.01578 -0.01573 0.98000 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 -2.13963 0.00000 0.00000 -0.00390 -0.00389 -2.14351 D27 2.13965 0.00000 0.00000 0.00391 0.00389 2.14354 D28 2.13965 0.00000 0.00000 0.00391 0.00389 2.14354 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.00390 0.00000 0.00000 0.00781 0.00778 -1.99612 D31 -2.13962 0.00000 0.00000 -0.00390 -0.00389 -2.14351 D32 2.00392 0.00000 0.00000 -0.00781 -0.00778 1.99614 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.010618 0.000450 NO RMS Force 0.002959 0.000300 NO Maximum Displacement 0.061608 0.001800 NO RMS Displacement 0.019820 0.001200 NO Predicted change in Energy=-1.286083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.742529 1.227183 -0.000001 2 6 0 -5.884650 1.925232 0.000002 3 6 0 -5.884650 -0.940996 -0.000001 4 6 0 -4.742529 -0.242946 0.000000 5 1 0 -3.782937 1.737119 -0.000004 6 1 0 -5.870844 3.013475 0.000001 7 1 0 -5.870843 -2.029238 -0.000002 8 1 0 -3.782937 -0.752882 0.000001 9 6 0 -7.246324 1.273491 0.000009 10 1 0 -7.805719 1.650794 -0.867481 11 1 0 -7.805703 1.650781 0.867514 12 6 0 -7.246324 -0.289254 -0.000003 13 1 0 -7.805708 -0.666545 -0.867505 14 1 0 -7.805715 -0.666557 0.867490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338549 0.000000 3 C 2.450599 2.866228 0.000000 4 C 1.470129 2.450599 1.338549 0.000000 5 H 1.086670 2.110115 3.404335 2.200335 0.000000 6 H 2.112802 1.088330 3.954495 3.446356 2.447128 7 H 3.446356 3.954495 1.088330 2.112802 4.306367 8 H 2.200335 3.404335 2.110115 1.086670 2.490001 9 C 2.504223 1.509610 2.599636 2.927212 3.494281 10 H 3.211713 2.125641 3.340718 3.704309 4.116156 11 H 3.211706 2.125640 3.340709 3.704298 4.116150 12 C 2.927212 2.599636 1.509610 2.504223 4.012635 13 H 3.704299 3.340709 2.125640 3.211707 4.765799 14 H 3.704308 3.340718 2.125640 3.211712 4.765810 6 7 8 9 10 6 H 0.000000 7 H 5.042713 0.000000 8 H 4.306367 2.447128 0.000000 9 C 2.217993 3.577704 4.012635 0.000000 10 H 2.520549 4.247223 4.765812 1.099008 0.000000 11 H 2.520555 4.247212 4.765798 1.099008 1.734995 12 C 3.577704 2.217993 3.494281 1.562745 2.197550 13 H 4.247213 2.520554 4.116151 2.197551 2.317339 14 H 4.247223 2.520550 4.116155 2.197550 2.894864 11 12 13 14 11 H 0.000000 12 C 2.197550 0.000000 13 H 2.894874 1.099008 0.000000 14 H 2.317338 1.099008 1.734995 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.280481 0.735064 -0.000002 2 6 0 0.138360 1.433114 0.000000 3 6 0 0.138360 -1.433114 -0.000002 4 6 0 1.280481 -0.735065 -0.000001 5 1 0 2.240073 1.245001 -0.000006 6 1 0 0.152167 2.521357 -0.000001 7 1 0 0.152167 -2.521357 -0.000003 8 1 0 2.240073 -1.245001 0.000000 9 6 0 -1.223314 0.781372 0.000008 10 1 0 -1.782709 1.158676 -0.867482 11 1 0 -1.782693 1.158663 0.867513 12 6 0 -1.223314 -0.781372 -0.000004 13 1 0 -1.782697 -1.158664 -0.867506 14 1 0 -1.782705 -1.158675 0.867489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9891115 4.9710111 2.5667554 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0825309518 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 130 RedAO= T EigKep= 9.45D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\CyclohexadieneB3LYPopt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=37452126. 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) = -233.427881983 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0102 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 0.000918642 -0.002056487 0.000000018 2 6 -0.000611511 -0.000225510 -0.000000034 3 6 -0.000611516 0.000225507 0.000000004 4 6 0.000918642 0.002056489 -0.000000046 5 1 -0.000130889 0.000521841 -0.000000005 6 1 0.000617783 -0.000255339 0.000000002 7 1 0.000617782 0.000255339 0.000000056 8 1 -0.000130889 -0.000521842 -0.000000003 9 6 -0.000894252 -0.000420106 0.000000012 10 1 0.000050093 -0.000767226 -0.000164593 11 1 0.000050134 -0.000767213 0.000164623 12 6 -0.000894247 0.000420109 0.000000030 13 1 0.000050152 0.000767230 -0.000164643 14 1 0.000050076 0.000767206 0.000164577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002056489 RMS 0.000634215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002163467 RMS 0.000494534 Search for a local minimum. Step number 2 out of a maximum of 81 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= -1.22D-03 DEPred=-1.29D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4544D-01 Trust test= 9.49D-01 RLast= 1.15D-01 DXMaxT set to 3.45D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01283 0.01449 0.01654 0.02017 Eigenvalues --- 0.02034 0.02364 0.03429 0.03486 0.05291 Eigenvalues --- 0.05657 0.09997 0.10121 0.10629 0.12562 Eigenvalues --- 0.14567 0.16000 0.16000 0.16001 0.21924 Eigenvalues --- 0.22000 0.22166 0.29256 0.30936 0.31408 Eigenvalues --- 0.32514 0.32514 0.32514 0.32626 0.34956 Eigenvalues --- 0.34956 0.35057 0.35066 0.37481 0.54290 Eigenvalues --- 0.56252 RFO step: Lambda=-7.99308665D-05 EMin= 4.44034592D-03 Quartic linear search produced a step of -0.03600. Iteration 1 RMS(Cart)= 0.00395655 RMS(Int)= 0.00000761 Iteration 2 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52949 0.00053 0.00018 0.00052 0.00070 2.53019 R2 2.77814 -0.00181 -0.00058 -0.00378 -0.00436 2.77378 R3 2.05351 0.00013 0.00008 0.00020 0.00028 2.05379 R4 2.05665 -0.00025 0.00003 -0.00074 -0.00071 2.05594 R5 2.85275 0.00063 -0.00070 0.00324 0.00254 2.85529 R6 2.52949 0.00053 0.00018 0.00052 0.00070 2.53019 R7 2.05665 -0.00025 0.00003 -0.00074 -0.00071 2.05594 R8 2.85275 0.00063 -0.00070 0.00324 0.00254 2.85529 R9 2.05351 0.00013 0.00008 0.00020 0.00028 2.05379 R10 2.07682 -0.00016 0.00080 -0.00198 -0.00118 2.07565 R11 2.07682 -0.00016 0.00080 -0.00198 -0.00118 2.07565 R12 2.95316 -0.00216 -0.00134 -0.00469 -0.00603 2.94713 R13 2.07682 -0.00016 0.00080 -0.00198 -0.00118 2.07565 R14 2.07682 -0.00016 0.00080 -0.00198 -0.00118 2.07565 A1 2.11940 -0.00038 -0.00029 -0.00125 -0.00154 2.11786 A2 2.10453 -0.00034 0.00095 -0.00411 -0.00317 2.10136 A3 2.05925 0.00073 -0.00066 0.00537 0.00471 2.06396 A4 2.10671 -0.00095 0.00072 -0.00670 -0.00598 2.10074 A5 2.14658 0.00063 0.00023 0.00256 0.00279 2.14937 A6 2.02989 0.00032 -0.00095 0.00414 0.00319 2.03308 A7 2.10671 -0.00095 0.00072 -0.00670 -0.00598 2.10074 A8 2.14658 0.00063 0.00023 0.00256 0.00279 2.14937 A9 2.02989 0.00032 -0.00095 0.00414 0.00319 2.03308 A10 2.11940 -0.00038 -0.00029 -0.00125 -0.00154 2.11786 A11 2.05925 0.00073 -0.00066 0.00537 0.00471 2.06396 A12 2.10453 -0.00034 0.00095 -0.00411 -0.00317 2.10136 A13 1.88693 0.00045 0.00022 0.00308 0.00330 1.89023 A14 1.88693 0.00045 0.00022 0.00308 0.00330 1.89023 A15 2.01720 -0.00025 0.00006 -0.00131 -0.00125 2.01595 A16 1.81949 0.00033 0.00078 0.00322 0.00399 1.82348 A17 1.92123 -0.00045 -0.00059 -0.00370 -0.00430 1.91693 A18 1.92123 -0.00045 -0.00059 -0.00370 -0.00430 1.91693 A19 2.01720 -0.00025 0.00006 -0.00131 -0.00125 2.01595 A20 1.88693 0.00045 0.00022 0.00308 0.00330 1.89023 A21 1.88693 0.00045 0.00022 0.00308 0.00330 1.89023 A22 1.92123 -0.00045 -0.00059 -0.00370 -0.00430 1.91693 A23 1.92123 -0.00045 -0.00059 -0.00370 -0.00430 1.91693 A24 1.81949 0.00033 0.00078 0.00322 0.00399 1.82348 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 0.00001 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 -2.16159 0.00041 0.00057 0.00337 0.00394 -2.15765 D10 2.16157 -0.00041 -0.00057 -0.00337 -0.00395 2.15763 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 0.98000 0.00041 0.00057 0.00337 0.00394 0.98394 D13 -0.98002 -0.00041 -0.00057 -0.00337 -0.00394 -0.98396 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D20 2.16158 -0.00041 -0.00057 -0.00338 -0.00395 2.15763 D21 -2.16159 0.00041 0.00057 0.00337 0.00394 -2.15765 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D23 -0.98002 -0.00041 -0.00057 -0.00337 -0.00395 -0.98396 D24 0.98000 0.00041 0.00057 0.00337 0.00394 0.98394 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D26 -2.14351 -0.00006 0.00014 -0.00015 -0.00001 -2.14353 D27 2.14354 0.00006 -0.00014 0.00016 0.00002 2.14356 D28 2.14354 0.00006 -0.00014 0.00016 0.00002 2.14356 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D30 -1.99612 0.00011 -0.00028 0.00032 0.00004 -1.99608 D31 -2.14351 -0.00006 0.00014 -0.00015 -0.00001 -2.14353 D32 1.99614 -0.00011 0.00028 -0.00031 -0.00003 1.99611 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.002163 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.011804 0.001800 NO RMS Displacement 0.003957 0.001200 NO Predicted change in Energy=-4.169717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.740869 1.226028 -0.000002 2 6 0 -5.884378 1.922510 0.000001 3 6 0 -5.884378 -0.938274 0.000000 4 6 0 -4.740869 -0.241792 0.000001 5 1 0 -3.783556 1.740545 -0.000006 6 1 0 -5.865747 3.010306 0.000000 7 1 0 -5.865747 -2.026070 0.000000 8 1 0 -3.783556 -0.756308 0.000002 9 6 0 -7.248080 1.271896 0.000010 10 1 0 -7.808048 1.644549 -0.868332 11 1 0 -7.808029 1.644535 0.868369 12 6 0 -7.248080 -0.287659 -0.000004 13 1 0 -7.808033 -0.660299 -0.868361 14 1 0 -7.808045 -0.660313 0.868340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338917 0.000000 3 C 2.447818 2.860784 0.000000 4 C 1.467819 2.447818 1.338917 0.000000 5 H 1.086819 2.108688 3.404339 2.201387 0.000000 6 H 2.109265 1.087956 3.948624 3.441147 2.438814 7 H 3.441147 3.948624 1.087956 2.109265 4.303825 8 H 2.201387 3.404339 2.108688 1.086819 2.496853 9 C 2.507630 1.510954 2.597024 2.928712 3.496077 10 H 3.215080 2.128796 3.335488 3.704034 4.118220 11 H 3.215072 2.128795 3.335476 3.704020 4.118213 12 C 2.928712 2.597024 1.510954 2.507630 4.014541 13 H 3.704020 3.335477 2.128795 3.215072 4.765973 14 H 3.704033 3.335488 2.128796 3.215080 4.765989 6 7 8 9 10 6 H 0.000000 7 H 5.036376 0.000000 8 H 4.303825 2.438814 0.000000 9 C 2.221017 3.575950 4.014541 0.000000 10 H 2.528205 4.242638 4.765990 1.098386 0.000000 11 H 2.528212 4.242625 4.765973 1.098386 1.736701 12 C 3.575950 2.221017 3.496077 1.559555 2.191116 13 H 4.242625 2.528211 4.118214 2.191116 2.304849 14 H 4.242638 2.528206 4.118220 2.191116 2.885900 11 12 13 14 11 H 0.000000 12 C 2.191116 0.000000 13 H 2.885913 1.098386 0.000000 14 H 2.304848 1.098386 1.736701 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.282101 0.733910 -0.000003 2 6 0 0.138592 1.430392 0.000000 3 6 0 0.138592 -1.430392 -0.000001 4 6 0 1.282101 -0.733910 0.000000 5 1 0 2.239414 1.248427 -0.000007 6 1 0 0.157223 2.518188 -0.000001 7 1 0 0.157223 -2.518188 -0.000001 8 1 0 2.239414 -1.248427 0.000001 9 6 0 -1.225110 0.779777 0.000008 10 1 0 -1.785078 1.152431 -0.868333 11 1 0 -1.785059 1.152417 0.868368 12 6 0 -1.225110 -0.779777 -0.000005 13 1 0 -1.785062 -1.152417 -0.868362 14 1 0 -1.785075 -1.152431 0.868339 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0066435 4.9591164 2.5683573 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1413112312 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 130 RedAO= T EigKep= 9.45D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\CyclohexadieneB3LYPopt+freq.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=37452126. 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) = -233.427925746 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0101 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 0.000383096 -0.000804467 0.000000025 2 6 -0.000729834 0.000088720 -0.000000027 3 6 -0.000729834 -0.000088720 0.000000030 4 6 0.000383097 0.000804466 -0.000000041 5 1 -0.000096449 0.000195426 -0.000000010 6 1 0.000099517 0.000037347 -0.000000016 7 1 0.000099517 -0.000037347 0.000000038 8 1 -0.000096449 -0.000195426 0.000000006 9 6 0.000234577 0.000237962 0.000000028 10 1 0.000054513 0.000034853 -0.000196209 11 1 0.000054580 0.000034854 0.000196266 12 6 0.000234571 -0.000237965 -0.000000002 13 1 0.000054586 -0.000034844 -0.000196273 14 1 0.000054513 -0.000034859 0.000196187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804467 RMS 0.000275188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380615 RMS 0.000123906 Search for a local minimum. Step number 3 out of a maximum of 81 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= -4.38D-05 DEPred=-4.17D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 5.8095D-01 6.9006D-02 Trust test= 1.05D+00 RLast= 2.30D-02 DXMaxT set to 3.45D-01 ITU= 1 1 0 Eigenvalues --- 0.00445 0.01283 0.01446 0.01649 0.02012 Eigenvalues --- 0.02036 0.02362 0.03445 0.03500 0.05316 Eigenvalues --- 0.05470 0.09963 0.10100 0.10704 0.12548 Eigenvalues --- 0.12930 0.16000 0.16000 0.16098 0.21931 Eigenvalues --- 0.22000 0.22309 0.29766 0.31403 0.32412 Eigenvalues --- 0.32514 0.32514 0.32514 0.34388 0.34956 Eigenvalues --- 0.35045 0.35057 0.35297 0.36336 0.54279 Eigenvalues --- 0.55812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.18714081D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05221 -0.05221 Iteration 1 RMS(Cart)= 0.00076273 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53019 0.00036 0.00004 0.00065 0.00068 2.53087 R2 2.77378 -0.00038 -0.00023 -0.00109 -0.00132 2.77246 R3 2.05379 0.00001 0.00001 0.00002 0.00003 2.05382 R4 2.05594 0.00004 -0.00004 0.00011 0.00007 2.05601 R5 2.85529 -0.00035 0.00013 -0.00105 -0.00091 2.85437 R6 2.53019 0.00036 0.00004 0.00065 0.00068 2.53087 R7 2.05594 0.00004 -0.00004 0.00011 0.00007 2.05601 R8 2.85529 -0.00035 0.00013 -0.00105 -0.00091 2.85437 R9 2.05379 0.00001 0.00001 0.00002 0.00003 2.05382 R10 2.07565 0.00014 -0.00006 0.00036 0.00030 2.07595 R11 2.07565 0.00014 -0.00006 0.00036 0.00030 2.07595 R12 2.94713 0.00021 -0.00031 0.00090 0.00059 2.94772 R13 2.07565 0.00014 -0.00006 0.00036 0.00030 2.07595 R14 2.07565 0.00014 -0.00006 0.00036 0.00030 2.07595 A1 2.11786 -0.00001 -0.00008 0.00000 -0.00008 2.11778 A2 2.10136 -0.00022 -0.00017 -0.00158 -0.00174 2.09962 A3 2.06396 0.00023 0.00025 0.00157 0.00182 2.06578 A4 2.10074 -0.00010 -0.00031 -0.00082 -0.00113 2.09961 A5 2.14937 0.00000 0.00015 0.00008 0.00022 2.14959 A6 2.03308 0.00010 0.00017 0.00074 0.00091 2.03399 A7 2.10074 -0.00010 -0.00031 -0.00082 -0.00113 2.09961 A8 2.14937 0.00000 0.00015 0.00008 0.00022 2.14959 A9 2.03308 0.00010 0.00017 0.00074 0.00091 2.03399 A10 2.11786 -0.00001 -0.00008 0.00000 -0.00008 2.11778 A11 2.06396 0.00023 0.00025 0.00157 0.00182 2.06578 A12 2.10136 -0.00022 -0.00017 -0.00158 -0.00174 2.09962 A13 1.89023 -0.00005 0.00017 -0.00078 -0.00061 1.88962 A14 1.89023 -0.00005 0.00017 -0.00078 -0.00061 1.88962 A15 2.01595 0.00001 -0.00007 -0.00008 -0.00014 2.01581 A16 1.82348 0.00008 0.00021 0.00150 0.00171 1.82518 A17 1.91693 0.00001 -0.00022 0.00015 -0.00008 1.91686 A18 1.91693 0.00001 -0.00022 0.00015 -0.00008 1.91686 A19 2.01595 0.00001 -0.00007 -0.00008 -0.00014 2.01581 A20 1.89023 -0.00005 0.00017 -0.00078 -0.00061 1.88962 A21 1.89023 -0.00005 0.00017 -0.00078 -0.00061 1.88962 A22 1.91693 0.00001 -0.00022 0.00015 -0.00008 1.91686 A23 1.91693 0.00001 -0.00022 0.00015 -0.00008 1.91686 A24 1.82348 0.00008 0.00021 0.00150 0.00171 1.82518 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -2.15765 0.00002 0.00021 0.00048 0.00069 -2.15697 D10 2.15763 -0.00002 -0.00021 -0.00049 -0.00069 2.15693 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D12 0.98394 0.00002 0.00021 0.00048 0.00069 0.98463 D13 -0.98396 -0.00002 -0.00021 -0.00049 -0.00069 -0.98466 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D20 2.15763 -0.00002 -0.00021 -0.00049 -0.00069 2.15693 D21 -2.15765 0.00002 0.00021 0.00048 0.00068 -2.15697 D22 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D23 -0.98396 -0.00002 -0.00021 -0.00049 -0.00069 -0.98466 D24 0.98394 0.00002 0.00021 0.00048 0.00069 0.98463 D25 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D26 -2.14353 0.00005 0.00000 0.00099 0.00099 -2.14254 D27 2.14356 -0.00005 0.00000 -0.00098 -0.00098 2.14259 D28 2.14356 -0.00005 0.00000 -0.00098 -0.00098 2.14259 D29 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D30 -1.99608 -0.00011 0.00000 -0.00196 -0.00196 -1.99804 D31 -2.14353 0.00005 0.00000 0.00099 0.00099 -2.14254 D32 1.99611 0.00011 0.00000 0.00197 0.00197 1.99808 D33 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.002644 0.001800 NO RMS Displacement 0.000763 0.001200 YES Predicted change in Energy=-2.554714D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.741005 1.225679 -0.000004 2 6 0 -5.884876 1.922260 0.000000 3 6 0 -5.884876 -0.938024 0.000002 4 6 0 -4.741005 -0.241442 0.000002 5 1 0 -3.784615 1.741944 -0.000009 6 1 0 -5.865101 3.010075 -0.000003 7 1 0 -5.865101 -2.025839 0.000004 8 1 0 -3.784615 -0.757708 0.000004 9 6 0 -7.248235 1.272051 0.000011 10 1 0 -7.807450 1.644681 -0.869028 11 1 0 -7.807426 1.644664 0.869073 12 6 0 -7.248235 -0.287814 -0.000005 13 1 0 -7.807429 -0.660427 -0.869065 14 1 0 -7.807447 -0.660444 0.869036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339279 0.000000 3 C 2.447458 2.860284 0.000000 4 C 1.467121 2.447458 1.339279 0.000000 5 H 1.086836 2.107988 3.404898 2.201932 0.000000 6 H 2.108948 1.087994 3.948149 3.440343 2.436510 7 H 3.440343 3.948149 1.087994 2.108948 4.304022 8 H 2.201932 3.404898 2.107988 1.086836 2.499652 9 C 2.507659 1.510470 2.596763 2.928629 3.495349 10 H 3.214631 2.128039 3.334946 3.703479 4.116778 11 H 3.214620 2.128038 3.334930 3.703460 4.116768 12 C 2.928629 2.596763 1.510470 2.507659 4.014547 13 H 3.703461 3.334930 2.128038 3.214620 4.765468 14 H 3.703479 3.334946 2.128039 3.214631 4.765489 6 7 8 9 10 6 H 0.000000 7 H 5.035914 0.000000 8 H 4.304022 2.436510 0.000000 9 C 2.221214 3.576190 4.014547 0.000000 10 H 2.528285 4.242717 4.765490 1.098546 0.000000 11 H 2.528293 4.242699 4.765467 1.098546 1.738101 12 C 3.576190 2.221214 3.495349 1.559865 2.191451 13 H 4.242699 2.528293 4.116768 2.191452 2.305108 14 H 4.242717 2.528286 4.116777 2.191451 2.886948 11 12 13 14 11 H 0.000000 12 C 2.191452 0.000000 13 H 2.886965 1.098546 0.000000 14 H 2.305108 1.098546 1.738101 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.282145 0.733561 -0.000005 2 6 0 0.138273 1.430142 -0.000001 3 6 0 0.138273 -1.430142 0.000001 4 6 0 1.282145 -0.733561 0.000001 5 1 0 2.238535 1.249826 -0.000010 6 1 0 0.158049 2.517957 -0.000004 7 1 0 0.158049 -2.517957 0.000003 8 1 0 2.238535 -1.249826 0.000003 9 6 0 -1.225086 0.779933 0.000010 10 1 0 -1.784300 1.152562 -0.869029 11 1 0 -1.784276 1.152546 0.869072 12 6 0 -1.225086 -0.779933 -0.000006 13 1 0 -1.784279 -1.152546 -0.869066 14 1 0 -1.784297 -1.152562 0.869035 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0072799 4.9598162 2.5688405 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1522608872 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 130 RedAO= T EigKep= 9.44D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\CyclohexadieneB3LYPopt+freq.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=37452126. 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) = -233.427928642 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0101 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 0.000092896 -0.000173857 0.000000045 2 6 -0.000138431 -0.000005923 -0.000000043 3 6 -0.000138430 0.000005923 0.000000042 4 6 0.000092896 0.000173857 -0.000000052 5 1 -0.000022053 0.000034598 -0.000000014 6 1 0.000001126 0.000012926 -0.000000032 7 1 0.000001126 -0.000012926 0.000000040 8 1 -0.000022053 -0.000034598 0.000000013 9 6 0.000110299 0.000132185 0.000000021 10 1 -0.000021958 0.000011858 -0.000008749 11 1 -0.000021879 0.000011857 0.000008848 12 6 0.000110298 -0.000132186 -0.000000010 13 1 -0.000021877 -0.000011854 -0.000008853 14 1 -0.000021960 -0.000011861 0.000008743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173857 RMS 0.000065807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111642 RMS 0.000028736 Search for a local minimum. Step number 4 out of a maximum of 81 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= -2.90D-06 DEPred=-2.55D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.70D-03 DXNew= 5.8095D-01 2.0087D-02 Trust test= 1.13D+00 RLast= 6.70D-03 DXMaxT set to 3.45D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00445 0.01283 0.01445 0.01648 0.02010 Eigenvalues --- 0.02037 0.02361 0.03449 0.03503 0.05317 Eigenvalues --- 0.05867 0.09959 0.10096 0.10339 0.12212 Eigenvalues --- 0.12544 0.16000 0.16000 0.16012 0.21934 Eigenvalues --- 0.22000 0.22308 0.29883 0.31403 0.32093 Eigenvalues --- 0.32476 0.32514 0.32514 0.32514 0.34919 Eigenvalues --- 0.34956 0.35055 0.35057 0.36440 0.54257 Eigenvalues --- 0.54278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.14038428D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15983 -0.16595 0.00612 Iteration 1 RMS(Cart)= 0.00013318 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53087 0.00009 0.00011 0.00010 0.00020 2.53107 R2 2.77246 -0.00009 -0.00018 -0.00016 -0.00035 2.77211 R3 2.05382 0.00000 0.00000 -0.00001 -0.00001 2.05382 R4 2.05601 0.00001 0.00002 0.00002 0.00004 2.05605 R5 2.85437 -0.00008 -0.00016 -0.00011 -0.00027 2.85410 R6 2.53087 0.00009 0.00011 0.00010 0.00020 2.53107 R7 2.05601 0.00001 0.00002 0.00002 0.00004 2.05605 R8 2.85437 -0.00008 -0.00016 -0.00011 -0.00027 2.85410 R9 2.05382 0.00000 0.00000 -0.00001 -0.00001 2.05382 R10 2.07595 0.00002 0.00006 0.00001 0.00007 2.07602 R11 2.07595 0.00002 0.00006 0.00001 0.00007 2.07602 R12 2.94772 0.00011 0.00013 0.00027 0.00040 2.94812 R13 2.07595 0.00002 0.00006 0.00001 0.00007 2.07602 R14 2.07595 0.00002 0.00006 0.00001 0.00007 2.07602 A1 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A2 2.09962 -0.00004 -0.00026 -0.00013 -0.00039 2.09923 A3 2.06578 0.00004 0.00026 0.00015 0.00041 2.06619 A4 2.09961 -0.00001 -0.00014 0.00000 -0.00014 2.09947 A5 2.14959 0.00001 0.00002 0.00008 0.00010 2.14969 A6 2.03399 -0.00001 0.00013 -0.00008 0.00004 2.03403 A7 2.09961 -0.00001 -0.00014 0.00000 -0.00014 2.09947 A8 2.14959 0.00001 0.00002 0.00008 0.00010 2.14969 A9 2.03399 -0.00001 0.00013 -0.00008 0.00004 2.03403 A10 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A11 2.06578 0.00004 0.00026 0.00015 0.00041 2.06619 A12 2.09962 -0.00004 -0.00026 -0.00013 -0.00039 2.09923 A13 1.88962 0.00001 -0.00012 0.00021 0.00009 1.88971 A14 1.88962 0.00001 -0.00012 0.00021 0.00009 1.88971 A15 2.01581 -0.00001 -0.00002 -0.00006 -0.00008 2.01573 A16 1.82518 -0.00001 0.00025 -0.00033 -0.00008 1.82511 A17 1.91686 0.00000 0.00001 -0.00003 -0.00002 1.91684 A18 1.91686 0.00000 0.00001 -0.00003 -0.00001 1.91684 A19 2.01581 -0.00001 -0.00002 -0.00006 -0.00008 2.01573 A20 1.88962 0.00001 -0.00012 0.00021 0.00009 1.88971 A21 1.88962 0.00001 -0.00012 0.00021 0.00009 1.88971 A22 1.91686 0.00000 0.00001 -0.00003 -0.00001 1.91684 A23 1.91686 0.00000 0.00001 -0.00003 -0.00002 1.91684 A24 1.82518 -0.00001 0.00025 -0.00033 -0.00008 1.82511 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -2.15697 0.00000 0.00009 -0.00009 -0.00001 -2.15697 D10 2.15693 0.00000 -0.00009 0.00008 -0.00001 2.15693 D11 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D12 0.98463 0.00000 0.00009 -0.00009 0.00000 0.98463 D13 -0.98466 0.00000 -0.00009 0.00008 -0.00001 -0.98466 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14157 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D20 2.15693 0.00000 -0.00009 0.00008 -0.00001 2.15693 D21 -2.15697 0.00000 0.00009 -0.00009 -0.00001 -2.15697 D22 3.14158 0.00000 0.00000 0.00000 -0.00001 3.14157 D23 -0.98466 0.00000 -0.00009 0.00008 -0.00001 -0.98466 D24 0.98463 0.00000 0.00009 -0.00009 0.00000 0.98463 D25 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D26 -2.14254 0.00000 0.00016 -0.00020 -0.00005 -2.14258 D27 2.14259 0.00000 -0.00016 0.00022 0.00006 2.14265 D28 2.14259 0.00000 -0.00016 0.00022 0.00006 2.14265 D29 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D30 -1.99804 0.00001 -0.00031 0.00043 0.00012 -1.99792 D31 -2.14254 0.00000 0.00016 -0.00020 -0.00005 -2.14258 D32 1.99808 -0.00001 0.00032 -0.00041 -0.00010 1.99798 D33 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000567 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.195663D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3393 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.4671 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0868 -DE/DX = 0.0 ! ! R4 R(2,6) 1.088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5105 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3393 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.088 -DE/DX = 0.0 ! ! R8 R(3,12) 1.5105 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0985 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0985 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5599 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0985 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0985 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.3401 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2995 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3604 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.2986 -DE/DX = 0.0 ! ! A5 A(1,2,9) 123.1626 -DE/DX = 0.0 ! ! A6 A(6,2,9) 116.5388 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.2986 -DE/DX = 0.0 ! ! A8 A(4,3,12) 123.1626 -DE/DX = 0.0 ! ! A9 A(7,3,12) 116.5388 -DE/DX = 0.0 ! ! A10 A(1,4,3) 121.3401 -DE/DX = 0.0 ! ! A11 A(1,4,8) 118.3604 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.2995 -DE/DX = 0.0 ! ! A13 A(2,9,10) 108.2672 -DE/DX = 0.0 ! ! A14 A(2,9,11) 108.2671 -DE/DX = 0.0 ! ! A15 A(2,9,12) 115.4973 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.5753 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8278 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8279 -DE/DX = 0.0 ! ! A19 A(3,12,9) 115.4973 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.2672 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.2672 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.8279 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.8278 -DE/DX = 0.0 ! ! A24 A(13,12,14) 104.5753 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.9999 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 0.0001 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0001 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) -179.9998 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0004 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.9997 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.9997 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0003 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) -123.5851 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) 123.5832 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) -0.001 -DE/DX = 0.0 ! ! D12 D(6,2,9,10) 56.4151 -DE/DX = 0.0 ! ! D13 D(6,2,9,11) -56.4166 -DE/DX = 0.0 ! ! D14 D(6,2,9,12) 179.9992 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 179.9999 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.0001 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) 0.0001 -DE/DX = 0.0 ! ! D18 D(12,3,4,8) -179.9998 -DE/DX = 0.0 ! ! D19 D(4,3,12,9) -0.001 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) 123.5832 -DE/DX = 0.0 ! ! D21 D(4,3,12,14) -123.5851 -DE/DX = 0.0 ! ! D22 D(7,3,12,9) 179.9993 -DE/DX = 0.0 ! ! D23 D(7,3,12,13) -56.4166 -DE/DX = 0.0 ! ! D24 D(7,3,12,14) 56.4151 -DE/DX = 0.0 ! ! D25 D(2,9,12,3) 0.0013 -DE/DX = 0.0 ! ! D26 D(2,9,12,13) -122.7585 -DE/DX = 0.0 ! ! D27 D(2,9,12,14) 122.7612 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) 122.7612 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 0.0014 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -114.479 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) -122.7585 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 114.4817 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 0.0014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.741005 1.225679 -0.000004 2 6 0 -5.884876 1.922260 0.000000 3 6 0 -5.884876 -0.938024 0.000002 4 6 0 -4.741005 -0.241442 0.000002 5 1 0 -3.784615 1.741944 -0.000009 6 1 0 -5.865101 3.010075 -0.000003 7 1 0 -5.865101 -2.025839 0.000004 8 1 0 -3.784615 -0.757708 0.000004 9 6 0 -7.248235 1.272051 0.000011 10 1 0 -7.807450 1.644681 -0.869028 11 1 0 -7.807426 1.644664 0.869073 12 6 0 -7.248235 -0.287814 -0.000005 13 1 0 -7.807429 -0.660427 -0.869065 14 1 0 -7.807447 -0.660444 0.869036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339279 0.000000 3 C 2.447458 2.860284 0.000000 4 C 1.467121 2.447458 1.339279 0.000000 5 H 1.086836 2.107988 3.404898 2.201932 0.000000 6 H 2.108948 1.087994 3.948149 3.440343 2.436510 7 H 3.440343 3.948149 1.087994 2.108948 4.304022 8 H 2.201932 3.404898 2.107988 1.086836 2.499652 9 C 2.507659 1.510470 2.596763 2.928629 3.495349 10 H 3.214631 2.128039 3.334946 3.703479 4.116778 11 H 3.214620 2.128038 3.334930 3.703460 4.116768 12 C 2.928629 2.596763 1.510470 2.507659 4.014547 13 H 3.703461 3.334930 2.128038 3.214620 4.765468 14 H 3.703479 3.334946 2.128039 3.214631 4.765489 6 7 8 9 10 6 H 0.000000 7 H 5.035914 0.000000 8 H 4.304022 2.436510 0.000000 9 C 2.221214 3.576190 4.014547 0.000000 10 H 2.528285 4.242717 4.765490 1.098546 0.000000 11 H 2.528293 4.242699 4.765467 1.098546 1.738101 12 C 3.576190 2.221214 3.495349 1.559865 2.191451 13 H 4.242699 2.528293 4.116768 2.191452 2.305108 14 H 4.242717 2.528286 4.116777 2.191451 2.886948 11 12 13 14 11 H 0.000000 12 C 2.191452 0.000000 13 H 2.886965 1.098546 0.000000 14 H 2.305108 1.098546 1.738101 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.282145 0.733561 -0.000005 2 6 0 0.138273 1.430142 -0.000001 3 6 0 0.138273 -1.430142 0.000001 4 6 0 1.282145 -0.733561 0.000001 5 1 0 2.238535 1.249826 -0.000010 6 1 0 0.158049 2.517957 -0.000004 7 1 0 0.158049 -2.517957 0.000003 8 1 0 2.238535 -1.249826 0.000003 9 6 0 -1.225086 0.779933 0.000010 10 1 0 -1.784300 1.152562 -0.869029 11 1 0 -1.784276 1.152546 0.869072 12 6 0 -1.225086 -0.779933 -0.000006 13 1 0 -1.784279 -1.152546 -0.869066 14 1 0 -1.784297 -1.152562 0.869035 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0072799 4.9598162 2.5688405 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18769 -10.18752 -10.18072 -10.18072 -10.17677 Alpha occ. eigenvalues -- -10.17645 -0.82584 -0.73643 -0.73530 -0.61671 Alpha occ. eigenvalues -- -0.58283 -0.49703 -0.46728 -0.44908 -0.41879 Alpha occ. eigenvalues -- -0.40677 -0.38101 -0.36148 -0.32677 -0.31650 Alpha occ. eigenvalues -- -0.30228 -0.20139 Alpha virt. eigenvalues -- -0.01591 0.09165 0.10653 0.12739 0.13241 Alpha virt. eigenvalues -- 0.14689 0.16586 0.16928 0.19704 0.23050 Alpha virt. eigenvalues -- 0.23435 0.25138 0.27106 0.34235 0.44965 Alpha virt. eigenvalues -- 0.48090 0.51738 0.53225 0.53976 0.58361 Alpha virt. eigenvalues -- 0.59302 0.61215 0.62555 0.63561 0.64030 Alpha virt. eigenvalues -- 0.66185 0.68419 0.69058 0.70625 0.76334 Alpha virt. eigenvalues -- 0.83203 0.83270 0.83838 0.86107 0.86147 Alpha virt. eigenvalues -- 0.90090 0.90871 0.91470 0.91882 0.93255 Alpha virt. eigenvalues -- 0.96859 1.06813 1.11628 1.18135 1.21098 Alpha virt. eigenvalues -- 1.23683 1.31858 1.36827 1.41488 1.42472 Alpha virt. eigenvalues -- 1.47040 1.61289 1.65283 1.68937 1.79190 Alpha virt. eigenvalues -- 1.81957 1.83224 1.83416 1.84763 1.84916 Alpha virt. eigenvalues -- 1.94447 1.95125 1.99746 2.02118 2.02973 Alpha virt. eigenvalues -- 2.11452 2.16534 2.21431 2.22663 2.25526 Alpha virt. eigenvalues -- 2.28706 2.34753 2.35516 2.38793 2.38884 Alpha virt. eigenvalues -- 2.45706 2.46647 2.48089 2.49911 2.53415 Alpha virt. eigenvalues -- 2.53862 2.55446 2.58837 2.61272 2.66688 Alpha virt. eigenvalues -- 2.72098 2.72319 2.77418 2.81731 2.86959 Alpha virt. eigenvalues -- 2.93325 3.00295 3.10278 3.23093 3.25213 Alpha virt. eigenvalues -- 3.29369 3.30509 3.35411 3.39392 3.46743 Alpha virt. eigenvalues -- 3.52251 3.78328 4.12974 4.23253 4.29259 Alpha virt. eigenvalues -- 4.47918 4.54243 4.82239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.782298 0.670025 -0.035831 0.422098 0.371966 -0.034015 2 C 0.670025 4.868820 -0.030232 -0.035831 -0.049069 0.369580 3 C -0.035831 -0.030232 4.868820 0.670025 0.006253 0.000125 4 C 0.422098 -0.035831 0.670025 4.782298 -0.047232 0.005642 5 H 0.371966 -0.049069 0.006253 -0.047232 0.651607 -0.009556 6 H -0.034015 0.369580 0.000125 0.005642 -0.009556 0.639442 7 H 0.005642 0.000125 0.369580 -0.034015 -0.000164 0.000008 8 H -0.047232 0.006253 -0.049069 0.371966 -0.006368 -0.000164 9 C -0.030723 0.371618 -0.028247 -0.029586 0.006529 -0.052674 10 H -0.001194 -0.034478 0.001787 0.001368 -0.000182 -0.000992 11 H -0.001195 -0.034478 0.001787 0.001368 -0.000182 -0.000992 12 C -0.029586 -0.028247 0.371618 -0.030723 -0.000063 0.004223 13 H 0.001368 0.001787 -0.034478 -0.001195 0.000012 -0.000131 14 H 0.001368 0.001787 -0.034478 -0.001194 0.000012 -0.000131 7 8 9 10 11 12 1 C 0.005642 -0.047232 -0.030723 -0.001194 -0.001195 -0.029586 2 C 0.000125 0.006253 0.371618 -0.034478 -0.034478 -0.028247 3 C 0.369580 -0.049069 -0.028247 0.001787 0.001787 0.371618 4 C -0.034015 0.371966 -0.029586 0.001368 0.001368 -0.030723 5 H -0.000164 -0.006368 0.006529 -0.000182 -0.000182 -0.000063 6 H 0.000008 -0.000164 -0.052674 -0.000992 -0.000992 0.004223 7 H 0.639442 -0.009556 0.004223 -0.000131 -0.000131 -0.052674 8 H -0.009556 0.651607 -0.000063 0.000012 0.000012 0.006529 9 C 0.004223 -0.000063 4.947509 0.376058 0.376058 0.344523 10 H -0.000131 0.000012 0.376058 0.629606 -0.042019 -0.031151 11 H -0.000131 0.000012 0.376058 -0.042019 0.629606 -0.031151 12 C -0.052674 0.006529 0.344523 -0.031151 -0.031151 4.947509 13 H -0.000992 -0.000182 -0.031151 -0.013167 0.004732 0.376058 14 H -0.000992 -0.000182 -0.031151 0.004732 -0.013167 0.376058 13 14 1 C 0.001368 0.001368 2 C 0.001787 0.001787 3 C -0.034478 -0.034478 4 C -0.001195 -0.001194 5 H 0.000012 0.000012 6 H -0.000131 -0.000131 7 H -0.000992 -0.000992 8 H -0.000182 -0.000182 9 C -0.031151 -0.031151 10 H -0.013167 0.004732 11 H 0.004732 -0.013167 12 C 0.376058 0.376058 13 H 0.629606 -0.042019 14 H -0.042019 0.629606 Mulliken charges: 1 1 C -0.074990 2 C -0.077661 3 C -0.077661 4 C -0.074990 5 H 0.076436 6 H 0.079635 7 H 0.079635 8 H 0.076436 9 C -0.222924 10 H 0.109752 11 H 0.109752 12 C -0.222924 13 H 0.109752 14 H 0.109752 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001446 2 C 0.001974 3 C 0.001974 4 C 0.001446 9 C -0.003420 12 C -0.003420 Electronic spatial extent (au): = 519.6965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5668 Y= 0.0000 Z= 0.0000 Tot= 0.5668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1433 YY= -34.5294 ZZ= -38.5227 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5885 YY= 1.2024 ZZ= -2.7909 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8051 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.1357 XXY= 0.0000 XXZ= 0.0000 XZZ= -3.7303 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6148 YYYY= -308.0267 ZZZZ= -53.2108 XXXY= 0.0000 XXXZ= 0.0002 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0002 ZZZY= -0.0001 XXYY= -106.6082 XXZZ= -64.2774 YYZZ= -67.1456 XXYZ= -0.0002 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.171522608872D+02 E-N=-9.741396737290D+02 KE= 2.310855673262D+02 1|1| IMPERIAL COLLEGE-CHWS-115|FOpt|RB3LYP|6-31G(d,p)|C6H8|SJ1815|14-D ec-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-4.7410048795,1.2256787975,-0.0 000036192|C,-5.8848763241,1.9222603953,-0.0000003852|C,-5.8848763246,- 0.9380239953,0.0000018671|C,-4.74100488,-0.2414423973,0.0000017252|H,- 3.7846145775,1.741944032,-0.0000092759|H,-5.8651007139,3.010075035,-0. 0000025432|H,-5.8651007139,-2.0258386348,0.0000035612|H,-3.7846145783, -0.7577076324,0.0000042752|C,-7.2482352355,1.2720507583,0.0000110751|H ,-7.8074499496,1.6446806908,-0.8690278556|H,-7.80742581,1.6446637222,0 .8690730749|C,-7.2482352354,-0.2878143582,-0.0000049697|H,-7.807428902 ,-0.660427417,-0.8690649316|H,-7.8074468557,-0.6604441963,0.8690360016 ||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4279286|RMSD=2.003e-009|R MSF=6.581e-005|Dipole=-0.2229968,0.,0.0000004|Quadrupole=1.1810138,0.8 93971,-2.0749848,0.,-0.0000053,-0.0000026|PG=C01 [X(C6H8)]||@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 14:27:43 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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: "H:\Exercise 2 TS comp\CyclohexadieneB3LYPopt+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.7410048795,1.2256787975,-0.0000036192 C,0,-5.8848763241,1.9222603953,-0.0000003852 C,0,-5.8848763246,-0.9380239953,0.0000018671 C,0,-4.74100488,-0.2414423973,0.0000017252 H,0,-3.7846145775,1.741944032,-0.0000092759 H,0,-5.8651007139,3.010075035,-0.0000025432 H,0,-5.8651007139,-2.0258386348,0.0000035612 H,0,-3.7846145783,-0.7577076324,0.0000042752 C,0,-7.2482352355,1.2720507583,0.0000110751 H,0,-7.8074499496,1.6446806908,-0.8690278556 H,0,-7.80742581,1.6446637222,0.8690730749 C,0,-7.2482352354,-0.2878143582,-0.0000049697 H,0,-7.807428902,-0.660427417,-0.8690649316 H,0,-7.8074468557,-0.6604441963,0.8690360016 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3393 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4671 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0868 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5105 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3393 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.088 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.5105 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0985 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0985 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5599 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0985 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0985 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.3401 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2995 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3604 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.2986 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 123.1626 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 116.5388 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.2986 calculate D2E/DX2 analytically ! ! A8 A(4,3,12) 123.1626 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 116.5388 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 121.3401 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 118.3604 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 120.2995 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 108.2672 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 108.2671 calculate D2E/DX2 analytically ! ! A15 A(2,9,12) 115.4973 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 104.5753 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.8278 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.8279 calculate D2E/DX2 analytically ! ! A19 A(3,12,9) 115.4973 calculate D2E/DX2 analytically ! ! A20 A(3,12,13) 108.2672 calculate D2E/DX2 analytically ! ! A21 A(3,12,14) 108.2672 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.8279 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.8278 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 104.5753 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 179.9999 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 0.0001 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -0.0001 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) -179.9998 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0004 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -179.9997 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -179.9997 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.0003 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,10) -123.5851 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,11) 123.5832 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,12) -0.001 calculate D2E/DX2 analytically ! ! D12 D(6,2,9,10) 56.4151 calculate D2E/DX2 analytically ! ! D13 D(6,2,9,11) -56.4166 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,12) 179.9992 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,1) 179.9999 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,8) -0.0001 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) 0.0001 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,8) -179.9998 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,9) -0.001 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,13) 123.5832 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,14) -123.5851 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,9) 179.9993 calculate D2E/DX2 analytically ! ! D23 D(7,3,12,13) -56.4166 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,14) 56.4151 calculate D2E/DX2 analytically ! ! D25 D(2,9,12,3) 0.0013 calculate D2E/DX2 analytically ! ! D26 D(2,9,12,13) -122.7585 calculate D2E/DX2 analytically ! ! D27 D(2,9,12,14) 122.7612 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,3) 122.7612 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 0.0014 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -114.479 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,3) -122.7585 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 114.4817 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 0.0014 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 -4.741005 1.225679 -0.000004 2 6 0 -5.884876 1.922260 0.000000 3 6 0 -5.884876 -0.938024 0.000002 4 6 0 -4.741005 -0.241442 0.000002 5 1 0 -3.784615 1.741944 -0.000009 6 1 0 -5.865101 3.010075 -0.000003 7 1 0 -5.865101 -2.025839 0.000004 8 1 0 -3.784615 -0.757708 0.000004 9 6 0 -7.248235 1.272051 0.000011 10 1 0 -7.807450 1.644681 -0.869028 11 1 0 -7.807426 1.644664 0.869073 12 6 0 -7.248235 -0.287814 -0.000005 13 1 0 -7.807429 -0.660427 -0.869065 14 1 0 -7.807447 -0.660444 0.869036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339279 0.000000 3 C 2.447458 2.860284 0.000000 4 C 1.467121 2.447458 1.339279 0.000000 5 H 1.086836 2.107988 3.404898 2.201932 0.000000 6 H 2.108948 1.087994 3.948149 3.440343 2.436510 7 H 3.440343 3.948149 1.087994 2.108948 4.304022 8 H 2.201932 3.404898 2.107988 1.086836 2.499652 9 C 2.507659 1.510470 2.596763 2.928629 3.495349 10 H 3.214631 2.128039 3.334946 3.703479 4.116778 11 H 3.214620 2.128038 3.334930 3.703460 4.116768 12 C 2.928629 2.596763 1.510470 2.507659 4.014547 13 H 3.703461 3.334930 2.128038 3.214620 4.765468 14 H 3.703479 3.334946 2.128039 3.214631 4.765489 6 7 8 9 10 6 H 0.000000 7 H 5.035914 0.000000 8 H 4.304022 2.436510 0.000000 9 C 2.221214 3.576190 4.014547 0.000000 10 H 2.528285 4.242717 4.765490 1.098546 0.000000 11 H 2.528293 4.242699 4.765467 1.098546 1.738101 12 C 3.576190 2.221214 3.495349 1.559865 2.191451 13 H 4.242699 2.528293 4.116768 2.191452 2.305108 14 H 4.242717 2.528286 4.116777 2.191451 2.886948 11 12 13 14 11 H 0.000000 12 C 2.191452 0.000000 13 H 2.886965 1.098546 0.000000 14 H 2.305108 1.098546 1.738101 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.282145 0.733561 -0.000005 2 6 0 0.138273 1.430142 -0.000001 3 6 0 0.138273 -1.430142 0.000001 4 6 0 1.282145 -0.733561 0.000001 5 1 0 2.238535 1.249826 -0.000010 6 1 0 0.158049 2.517957 -0.000004 7 1 0 0.158049 -2.517957 0.000003 8 1 0 2.238535 -1.249826 0.000003 9 6 0 -1.225086 0.779933 0.000010 10 1 0 -1.784300 1.152562 -0.869029 11 1 0 -1.784276 1.152546 0.869072 12 6 0 -1.225086 -0.779933 -0.000006 13 1 0 -1.784279 -1.152546 -0.869066 14 1 0 -1.784297 -1.152562 0.869035 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0072799 4.9598162 2.5688405 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1522608872 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 130 RedAO= T EigKep= 9.44D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\CyclohexadieneB3LYPopt+freq.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=37452126. 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) = -233.427928642 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 130 NOA= 22 NOB= 22 NVA= 108 NVB= 108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=37386520. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.28D-15 2.22D-09 XBig12= 8.02D+01 7.11D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.28D-15 2.22D-09 XBig12= 1.18D+01 1.16D+00. 42 vectors produced by pass 2 Test12= 5.28D-15 2.22D-09 XBig12= 9.20D-02 9.95D-02. 42 vectors produced by pass 3 Test12= 5.28D-15 2.22D-09 XBig12= 2.19D-04 3.51D-03. 42 vectors produced by pass 4 Test12= 5.28D-15 2.22D-09 XBig12= 2.25D-07 9.24D-05. 22 vectors produced by pass 5 Test12= 5.28D-15 2.22D-09 XBig12= 1.55D-10 2.08D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 2.22D-09 XBig12= 1.24D-13 4.86D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 235 with 45 vectors. Isotropic polarizability for W= 0.000000 58.30 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18769 -10.18752 -10.18072 -10.18072 -10.17677 Alpha occ. eigenvalues -- -10.17645 -0.82584 -0.73643 -0.73530 -0.61671 Alpha occ. eigenvalues -- -0.58283 -0.49703 -0.46728 -0.44908 -0.41879 Alpha occ. eigenvalues -- -0.40677 -0.38101 -0.36148 -0.32677 -0.31650 Alpha occ. eigenvalues -- -0.30228 -0.20139 Alpha virt. eigenvalues -- -0.01591 0.09165 0.10653 0.12739 0.13241 Alpha virt. eigenvalues -- 0.14689 0.16586 0.16928 0.19704 0.23050 Alpha virt. eigenvalues -- 0.23435 0.25138 0.27106 0.34235 0.44965 Alpha virt. eigenvalues -- 0.48090 0.51738 0.53225 0.53976 0.58361 Alpha virt. eigenvalues -- 0.59302 0.61215 0.62555 0.63561 0.64030 Alpha virt. eigenvalues -- 0.66185 0.68419 0.69058 0.70625 0.76334 Alpha virt. eigenvalues -- 0.83203 0.83270 0.83838 0.86107 0.86147 Alpha virt. eigenvalues -- 0.90090 0.90871 0.91470 0.91882 0.93255 Alpha virt. eigenvalues -- 0.96859 1.06813 1.11628 1.18135 1.21098 Alpha virt. eigenvalues -- 1.23683 1.31858 1.36827 1.41488 1.42472 Alpha virt. eigenvalues -- 1.47040 1.61289 1.65283 1.68937 1.79190 Alpha virt. eigenvalues -- 1.81957 1.83224 1.83416 1.84763 1.84916 Alpha virt. eigenvalues -- 1.94447 1.95125 1.99746 2.02118 2.02973 Alpha virt. eigenvalues -- 2.11452 2.16534 2.21431 2.22663 2.25526 Alpha virt. eigenvalues -- 2.28706 2.34753 2.35516 2.38793 2.38884 Alpha virt. eigenvalues -- 2.45706 2.46647 2.48089 2.49911 2.53415 Alpha virt. eigenvalues -- 2.53862 2.55446 2.58837 2.61272 2.66688 Alpha virt. eigenvalues -- 2.72098 2.72319 2.77418 2.81731 2.86959 Alpha virt. eigenvalues -- 2.93325 3.00295 3.10278 3.23093 3.25213 Alpha virt. eigenvalues -- 3.29369 3.30509 3.35411 3.39392 3.46743 Alpha virt. eigenvalues -- 3.52251 3.78328 4.12974 4.23253 4.29259 Alpha virt. eigenvalues -- 4.47918 4.54243 4.82239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.782298 0.670025 -0.035831 0.422098 0.371966 -0.034015 2 C 0.670025 4.868820 -0.030232 -0.035831 -0.049069 0.369580 3 C -0.035831 -0.030232 4.868820 0.670025 0.006253 0.000125 4 C 0.422098 -0.035831 0.670025 4.782298 -0.047232 0.005642 5 H 0.371966 -0.049069 0.006253 -0.047232 0.651607 -0.009556 6 H -0.034015 0.369580 0.000125 0.005642 -0.009556 0.639442 7 H 0.005642 0.000125 0.369580 -0.034015 -0.000164 0.000008 8 H -0.047232 0.006253 -0.049069 0.371966 -0.006368 -0.000164 9 C -0.030723 0.371618 -0.028247 -0.029586 0.006529 -0.052674 10 H -0.001194 -0.034478 0.001787 0.001368 -0.000182 -0.000992 11 H -0.001195 -0.034478 0.001787 0.001368 -0.000182 -0.000992 12 C -0.029586 -0.028247 0.371618 -0.030723 -0.000063 0.004223 13 H 0.001368 0.001787 -0.034478 -0.001195 0.000012 -0.000131 14 H 0.001368 0.001787 -0.034478 -0.001194 0.000012 -0.000131 7 8 9 10 11 12 1 C 0.005642 -0.047232 -0.030723 -0.001194 -0.001195 -0.029586 2 C 0.000125 0.006253 0.371618 -0.034478 -0.034478 -0.028247 3 C 0.369580 -0.049069 -0.028247 0.001787 0.001787 0.371618 4 C -0.034015 0.371966 -0.029586 0.001368 0.001368 -0.030723 5 H -0.000164 -0.006368 0.006529 -0.000182 -0.000182 -0.000063 6 H 0.000008 -0.000164 -0.052674 -0.000992 -0.000992 0.004223 7 H 0.639442 -0.009556 0.004223 -0.000131 -0.000131 -0.052674 8 H -0.009556 0.651607 -0.000063 0.000012 0.000012 0.006529 9 C 0.004223 -0.000063 4.947509 0.376058 0.376058 0.344523 10 H -0.000131 0.000012 0.376058 0.629606 -0.042019 -0.031151 11 H -0.000131 0.000012 0.376058 -0.042019 0.629606 -0.031151 12 C -0.052674 0.006529 0.344523 -0.031151 -0.031151 4.947509 13 H -0.000992 -0.000182 -0.031151 -0.013167 0.004732 0.376058 14 H -0.000992 -0.000182 -0.031151 0.004732 -0.013167 0.376058 13 14 1 C 0.001368 0.001368 2 C 0.001787 0.001787 3 C -0.034478 -0.034478 4 C -0.001195 -0.001194 5 H 0.000012 0.000012 6 H -0.000131 -0.000131 7 H -0.000992 -0.000992 8 H -0.000182 -0.000182 9 C -0.031151 -0.031151 10 H -0.013167 0.004732 11 H 0.004732 -0.013167 12 C 0.376058 0.376058 13 H 0.629606 -0.042019 14 H -0.042019 0.629606 Mulliken charges: 1 1 C -0.074990 2 C -0.077661 3 C -0.077661 4 C -0.074990 5 H 0.076436 6 H 0.079635 7 H 0.079635 8 H 0.076436 9 C -0.222924 10 H 0.109752 11 H 0.109752 12 C -0.222924 13 H 0.109752 14 H 0.109752 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001446 2 C 0.001974 3 C 0.001974 4 C 0.001446 9 C -0.003420 12 C -0.003420 APT charges: 1 1 C 0.004961 2 C -0.012731 3 C -0.012731 4 C 0.004961 5 H 0.001433 6 H -0.008145 7 H -0.008145 8 H 0.001433 9 C 0.082683 10 H -0.034100 11 H -0.034101 12 C 0.082683 13 H -0.034101 14 H -0.034100 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006394 2 C -0.020876 3 C -0.020876 4 C 0.006394 9 C 0.014482 12 C 0.014482 Electronic spatial extent (au): = 519.6965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5668 Y= 0.0000 Z= 0.0000 Tot= 0.5668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1433 YY= -34.5294 ZZ= -38.5227 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5885 YY= 1.2024 ZZ= -2.7909 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8051 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.1357 XXY= 0.0000 XXZ= 0.0000 XZZ= -3.7303 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6147 YYYY= -308.0267 ZZZZ= -53.2108 XXXY= 0.0000 XXXZ= 0.0002 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0002 ZZZY= -0.0001 XXYY= -106.6082 XXZZ= -64.2774 YYZZ= -67.1456 XXYZ= -0.0002 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.171522608872D+02 E-N=-9.741396766378D+02 KE= 2.310855681596D+02 Exact polarizability: 70.564 0.000 70.808 0.000 0.000 33.529 Approx polarizability: 107.062 0.000 106.704 0.000 0.000 49.514 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 --- -154.1874 -9.0800 -3.5210 -0.0007 -0.0004 0.0001 Low frequencies --- 1.1409 291.7816 478.7145 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4614025 1.0509665 3.7313336 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 -- -154.1864 291.7815 478.7145 Red. masses -- 1.6700 2.2969 2.1356 Frc consts -- 0.0234 0.1152 0.2883 IR Inten -- 0.0000 0.1191 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 0.18 2 6 0.00 0.00 0.07 0.00 0.00 0.19 0.00 0.00 -0.14 3 6 0.00 0.00 -0.07 0.00 0.00 0.19 0.00 0.00 0.14 4 6 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 -0.18 5 1 0.00 0.00 0.16 0.00 0.00 -0.13 0.00 0.00 0.56 6 1 0.00 0.00 0.15 0.00 0.00 0.47 0.00 0.00 0.06 7 1 0.00 0.00 -0.15 0.00 0.00 0.47 0.00 0.00 -0.06 8 1 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 -0.56 9 6 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.04 10 1 0.24 -0.15 -0.36 0.24 -0.03 -0.22 -0.23 -0.01 0.12 11 1 -0.24 0.15 -0.36 -0.24 0.03 -0.22 0.23 0.01 0.12 12 6 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 0.04 13 1 -0.24 -0.15 0.36 0.24 0.03 -0.22 0.23 -0.01 -0.12 14 1 0.24 0.15 0.36 -0.24 -0.03 -0.22 -0.23 0.01 -0.12 4 5 6 A A A Frequencies -- 523.7694 583.7237 652.9000 Red. masses -- 5.6839 6.4574 1.0744 Frc consts -- 0.9187 1.2964 0.2698 IR Inten -- 2.8463 0.3450 52.4065 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.20 0.00 -0.23 0.04 0.00 0.00 0.00 -0.03 2 6 0.16 0.05 0.00 0.01 0.38 0.00 0.00 0.00 -0.03 3 6 -0.16 0.05 0.00 0.01 -0.38 0.00 0.00 0.00 -0.03 4 6 -0.21 0.20 0.00 -0.23 -0.04 0.00 0.00 0.00 -0.03 5 1 0.30 0.04 0.00 -0.07 -0.26 0.00 0.00 0.00 0.41 6 1 -0.17 0.06 0.00 0.07 0.38 0.00 0.00 0.00 0.46 7 1 0.17 0.06 0.00 0.07 -0.38 0.00 0.00 0.00 0.46 8 1 -0.30 0.04 0.00 -0.07 0.26 0.00 0.00 0.00 0.41 9 6 0.22 -0.23 0.00 0.21 0.07 0.00 0.00 0.00 -0.03 10 1 0.24 -0.15 0.02 0.09 -0.08 0.01 -0.19 0.07 0.13 11 1 0.24 -0.15 -0.02 0.09 -0.08 -0.01 0.19 -0.07 0.13 12 6 -0.22 -0.23 0.00 0.21 -0.07 0.00 0.00 0.00 -0.03 13 1 -0.24 -0.15 -0.02 0.09 0.08 0.01 -0.19 -0.07 0.13 14 1 -0.24 -0.15 0.02 0.09 0.08 -0.01 0.19 0.07 0.13 7 8 9 A A A Frequencies -- 785.0367 828.9813 835.0560 Red. masses -- 1.4800 4.2690 1.3553 Frc consts -- 0.5374 1.7285 0.5568 IR Inten -- 0.0000 0.9215 4.8479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.11 0.02 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.02 0.12 0.15 0.00 0.00 0.00 0.08 3 6 0.00 0.00 -0.02 0.12 -0.15 0.00 0.00 0.00 0.08 4 6 0.00 0.00 -0.14 0.11 -0.02 0.00 0.00 0.00 0.01 5 1 0.00 0.00 -0.27 0.16 -0.05 0.00 0.00 0.00 -0.26 6 1 0.00 0.00 -0.62 0.35 0.15 0.00 0.00 0.00 -0.14 7 1 0.00 0.00 0.62 0.35 -0.15 0.00 0.00 0.00 -0.14 8 1 0.00 0.00 0.27 0.16 0.05 0.00 0.00 0.00 -0.26 9 6 0.00 0.00 0.04 -0.23 0.22 0.00 0.00 0.00 -0.09 10 1 0.12 0.00 -0.03 -0.20 0.22 -0.02 -0.21 0.34 0.19 11 1 -0.12 0.00 -0.03 -0.20 0.22 0.02 0.21 -0.34 0.19 12 6 0.00 0.00 -0.04 -0.23 -0.22 0.00 0.00 0.00 -0.09 13 1 -0.12 0.00 0.03 -0.20 -0.22 -0.02 -0.21 -0.34 0.19 14 1 0.12 0.00 0.03 -0.20 -0.22 0.02 0.21 0.34 0.19 10 11 12 A A A Frequencies -- 917.7396 962.6781 970.3359 Red. masses -- 2.2268 2.9053 6.0976 Frc consts -- 1.1050 1.5864 3.3826 IR Inten -- 10.9639 0.7039 4.5316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.12 0.22 0.00 -0.28 -0.15 0.00 2 6 -0.09 -0.15 0.00 -0.05 0.11 0.00 -0.02 0.25 0.00 3 6 0.09 -0.15 0.00 -0.05 -0.11 0.00 0.02 0.25 0.00 4 6 0.04 0.04 0.00 0.12 -0.22 0.00 0.28 -0.15 0.00 5 1 -0.16 0.25 0.00 0.05 0.38 0.00 -0.31 -0.08 0.00 6 1 -0.24 -0.15 0.00 -0.45 0.12 0.00 0.09 0.24 0.00 7 1 0.24 -0.15 0.00 -0.45 -0.12 0.00 -0.09 0.24 0.00 8 1 0.16 0.25 0.00 0.05 -0.38 0.00 0.31 -0.08 0.00 9 6 0.14 0.05 0.00 -0.03 -0.10 0.00 0.25 -0.10 0.00 10 1 0.26 0.27 0.01 -0.08 -0.14 0.01 0.19 -0.10 0.03 11 1 0.26 0.27 -0.01 -0.08 -0.14 -0.01 0.19 -0.10 -0.03 12 6 -0.14 0.05 0.00 -0.03 0.10 0.00 -0.25 -0.10 0.00 13 1 -0.26 0.27 -0.01 -0.08 0.14 0.01 -0.19 -0.10 -0.03 14 1 -0.26 0.27 0.01 -0.08 0.14 -0.01 -0.19 -0.10 0.03 13 14 15 A A A Frequencies -- 984.4213 996.9942 1033.3095 Red. masses -- 1.2397 1.2137 1.9579 Frc consts -- 0.7078 0.7108 1.2317 IR Inten -- 0.3668 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.02 2 6 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.12 3 6 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.12 4 6 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.02 5 1 0.00 0.00 -0.52 0.00 0.00 0.57 0.00 0.00 0.06 6 1 0.00 0.00 0.46 0.00 0.00 -0.38 0.00 0.00 0.29 7 1 0.00 0.00 0.46 0.00 0.00 0.38 0.00 0.00 -0.29 8 1 0.00 0.00 -0.52 0.00 0.00 -0.57 0.00 0.00 -0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.17 10 1 -0.02 -0.04 -0.01 0.09 0.00 -0.02 0.40 -0.10 -0.14 11 1 0.02 0.04 -0.01 -0.09 0.00 -0.02 -0.40 0.10 -0.14 12 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.17 13 1 -0.02 0.04 -0.01 -0.09 0.00 0.02 -0.40 -0.10 0.14 14 1 0.02 -0.04 -0.01 0.09 0.00 0.02 0.40 0.10 0.14 16 17 18 A A A Frequencies -- 1092.0157 1199.4031 1215.7198 Red. masses -- 1.9326 1.0172 1.0905 Frc consts -- 1.3578 0.8621 0.9496 IR Inten -- 2.3978 0.5010 0.0303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 -0.01 0.01 0.00 0.01 -0.03 0.00 2 6 -0.06 -0.05 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 3 6 -0.06 0.05 0.00 0.00 0.00 0.00 0.04 0.03 0.00 4 6 -0.01 -0.07 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.00 5 1 -0.20 0.41 0.00 -0.22 0.39 0.00 0.21 -0.38 0.00 6 1 -0.12 -0.05 0.00 0.45 -0.01 0.00 -0.54 0.05 0.00 7 1 -0.12 0.05 0.00 0.45 0.01 0.00 0.54 0.05 0.00 8 1 -0.20 -0.41 0.00 -0.22 -0.39 0.00 -0.21 -0.38 0.00 9 6 0.07 0.16 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 10 1 0.17 0.29 -0.01 -0.11 -0.19 0.00 0.02 0.07 0.00 11 1 0.17 0.29 0.01 -0.11 -0.19 0.00 0.02 0.07 0.00 12 6 0.07 -0.16 0.00 0.01 0.01 0.00 0.01 0.01 0.00 13 1 0.17 -0.29 -0.01 -0.11 0.19 0.00 -0.02 0.07 0.00 14 1 0.17 -0.29 0.01 -0.11 0.19 0.00 -0.02 0.07 0.00 19 20 21 A A A Frequencies -- 1229.8172 1291.6644 1358.7938 Red. masses -- 1.1097 1.0811 1.6523 Frc consts -- 0.9889 1.0627 1.7974 IR Inten -- 2.4105 0.0000 0.0053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 0.03 0.06 0.04 0.00 3 6 0.00 0.00 -0.05 0.00 0.00 -0.03 0.06 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 5 1 0.00 0.00 0.07 0.00 0.00 -0.03 -0.14 0.18 0.00 6 1 0.00 0.00 0.07 0.00 0.00 -0.02 0.17 0.04 0.00 7 1 0.00 0.00 0.07 0.00 0.00 0.02 0.17 -0.04 0.00 8 1 0.00 0.00 0.07 0.00 0.00 0.03 -0.14 -0.18 0.00 9 6 0.00 0.00 0.04 0.00 0.00 0.05 -0.07 -0.14 0.00 10 1 0.31 0.38 0.00 -0.18 -0.46 -0.02 0.28 0.34 -0.02 11 1 -0.31 -0.38 0.00 0.18 0.46 -0.02 0.28 0.34 0.02 12 6 0.00 0.00 0.04 0.00 0.00 -0.05 -0.07 0.14 0.00 13 1 0.31 -0.38 0.00 0.18 -0.46 0.02 0.28 -0.34 -0.02 14 1 -0.31 0.38 0.00 -0.18 0.46 0.02 0.28 -0.34 0.02 22 23 24 A A A Frequencies -- 1366.7728 1407.9482 1454.4351 Red. masses -- 1.3231 1.5757 1.6610 Frc consts -- 1.4562 1.8403 2.0702 IR Inten -- 1.2220 0.8373 0.0170 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 -0.01 0.07 0.00 0.00 0.14 0.00 2 6 0.04 -0.01 0.00 -0.09 -0.04 0.00 -0.10 -0.04 0.00 3 6 -0.04 -0.01 0.00 0.09 -0.04 0.00 -0.10 0.04 0.00 4 6 -0.02 -0.04 0.00 0.01 0.07 0.00 0.00 -0.14 0.00 5 1 -0.13 0.25 0.00 0.25 -0.42 0.00 0.28 -0.35 0.00 6 1 -0.33 -0.01 0.00 0.33 -0.06 0.00 0.50 -0.04 0.00 7 1 0.33 -0.01 0.00 -0.33 -0.06 0.00 0.50 0.04 0.00 8 1 0.13 0.25 0.00 -0.25 -0.42 0.00 0.28 0.35 0.00 9 6 0.07 0.08 0.00 0.09 0.05 0.00 0.01 -0.01 0.00 10 1 -0.22 -0.32 0.02 -0.16 -0.19 0.06 0.10 0.04 -0.03 11 1 -0.22 -0.32 -0.02 -0.16 -0.19 -0.06 0.10 0.04 0.03 12 6 -0.07 0.08 0.00 -0.09 0.05 0.00 0.01 0.01 0.00 13 1 0.22 -0.32 -0.02 0.16 -0.19 -0.06 0.10 -0.04 -0.03 14 1 0.22 -0.32 0.02 0.16 -0.19 0.06 0.10 -0.04 0.03 25 26 27 A A A Frequencies -- 1485.4079 1508.6603 1684.6866 Red. masses -- 1.0776 1.0974 6.9196 Frc consts -- 1.4009 1.4716 11.5709 IR Inten -- 0.5029 4.2710 4.2657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.00 0.00 -0.25 0.27 0.00 2 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.33 -0.16 0.00 3 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.33 0.16 0.00 4 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.25 -0.27 0.00 5 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.06 -0.16 0.00 6 1 0.00 -0.01 0.00 0.06 0.00 0.00 -0.24 -0.18 0.00 7 1 0.00 -0.01 0.00 0.06 0.00 0.00 -0.24 0.18 0.00 8 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.06 0.16 0.00 9 6 -0.03 0.04 0.00 0.05 -0.04 0.00 -0.02 0.03 0.00 10 1 0.30 -0.24 -0.31 -0.30 0.24 0.32 -0.21 -0.09 0.07 11 1 0.30 -0.24 0.31 -0.30 0.24 -0.32 -0.21 -0.09 -0.07 12 6 0.03 0.04 0.00 0.05 0.04 0.00 -0.02 -0.03 0.00 13 1 -0.30 -0.24 0.31 -0.30 -0.24 0.32 -0.21 0.09 0.07 14 1 -0.30 -0.24 -0.31 -0.30 -0.24 -0.32 -0.21 0.09 -0.07 28 29 30 A A A Frequencies -- 1740.0960 3010.6066 3023.6027 Red. masses -- 5.5547 1.0608 1.1033 Frc consts -- 9.9097 5.6649 5.9426 IR Inten -- 1.0959 29.9090 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.26 0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 7 1 -0.26 0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 8 1 -0.01 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.04 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 -0.07 10 1 0.12 -0.01 -0.06 -0.24 0.16 -0.41 0.26 -0.17 0.39 11 1 0.12 -0.01 0.06 -0.24 0.16 0.41 -0.26 0.17 0.39 12 6 -0.04 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 0.07 13 1 -0.12 -0.01 0.06 0.24 0.16 0.41 -0.26 -0.17 -0.39 14 1 -0.12 -0.01 -0.06 0.24 0.16 -0.41 0.26 0.17 -0.39 31 32 33 A A A Frequencies -- 3025.9537 3049.4537 3159.2462 Red. masses -- 1.0610 1.1016 1.0838 Frc consts -- 5.7238 6.0356 6.3736 IR Inten -- 50.6499 50.1266 5.1718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 -0.20 0.00 6 1 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.56 0.00 7 1 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.56 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 -0.20 0.00 9 6 -0.04 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 10 1 0.24 -0.16 0.41 -0.26 0.17 -0.39 -0.01 0.00 -0.01 11 1 0.24 -0.16 -0.41 0.26 -0.16 -0.39 -0.01 0.00 0.01 12 6 -0.04 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 13 1 0.24 0.16 0.41 -0.26 -0.16 -0.39 0.01 0.00 0.01 14 1 0.24 0.16 -0.41 0.26 0.17 -0.39 0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 3163.3896 3181.2847 3193.5652 Red. masses -- 1.0861 1.0959 1.0982 Frc consts -- 6.4038 6.5347 6.5988 IR Inten -- 2.6608 54.0674 25.3498 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.03 0.00 2 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 3 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 4 6 0.02 -0.01 0.00 0.05 -0.02 0.00 -0.05 0.03 0.00 5 1 -0.26 -0.14 0.00 0.49 0.26 0.00 0.56 0.31 0.00 6 1 0.01 0.64 0.00 0.01 0.43 0.00 0.00 0.29 0.00 7 1 0.01 -0.64 0.00 -0.01 0.43 0.00 0.00 -0.29 0.00 8 1 -0.26 0.14 0.00 -0.49 0.26 0.00 0.56 -0.31 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 11 1 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 14 1 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 360.42347 363.87260 702.55090 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24031 0.23803 0.12328 Rotational constants (GHZ): 5.00728 4.95982 2.56884 1 imaginary frequencies ignored. Zero-point vibrational energy 321125.3 (Joules/Mol) 76.75080 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 419.81 688.76 753.59 839.85 939.38 (Kelvin) 1129.49 1192.72 1201.46 1320.42 1385.08 1396.10 1416.36 1434.45 1486.70 1571.17 1725.67 1749.15 1769.43 1858.41 1955.00 1966.48 2025.72 2092.61 2137.17 2170.62 2423.89 2503.61 4331.59 4350.28 4353.67 4387.48 4545.44 4551.41 4577.15 4594.82 Zero-point correction= 0.122310 (Hartree/Particle) Thermal correction to Energy= 0.126917 Thermal correction to Enthalpy= 0.127862 Thermal correction to Gibbs Free Energy= 0.094495 Sum of electronic and zero-point Energies= -233.305618 Sum of electronic and thermal Energies= -233.301011 Sum of electronic and thermal Enthalpies= -233.300067 Sum of electronic and thermal Free Energies= -233.333434 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.642 18.112 70.226 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.024 Vibrational 77.864 12.150 5.146 Vibration 1 0.687 1.689 1.464 Vibration 2 0.835 1.297 0.714 Vibration 3 0.879 1.197 0.601 Vibration 4 0.941 1.067 0.479 Q Log10(Q) Ln(Q) Total Bot 0.343100D-43 -43.464579 -100.080893 Total V=0 0.622414D+13 12.794079 29.459457 Vib (Bot) 0.112138D-55 -55.950246 -128.830202 Vib (Bot) 1 0.654761D+00 -0.183917 -0.423485 Vib (Bot) 2 0.349751D+00 -0.456241 -1.050534 Vib (Bot) 3 0.307111D+00 -0.512705 -1.180547 Vib (Bot) 4 0.260078D+00 -0.584897 -1.346775 Vib (V=0) 0.203429D+01 0.308413 0.710147 Vib (V=0) 1 0.132384D+01 0.121835 0.280536 Vib (V=0) 2 0.111019D+01 0.045395 0.104527 Vib (V=0) 3 0.108679D+01 0.036144 0.083224 Vib (V=0) 4 0.106360D+01 0.026777 0.061656 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.108659D+06 5.036067 11.595972 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092942 -0.000173858 0.000000045 2 6 -0.000138461 -0.000005900 -0.000000043 3 6 -0.000138461 0.000005901 0.000000042 4 6 0.000092942 0.000173858 -0.000000052 5 1 -0.000022057 0.000034596 -0.000000014 6 1 0.000001127 0.000012930 -0.000000032 7 1 0.000001127 -0.000012930 0.000000040 8 1 -0.000022057 -0.000034596 0.000000013 9 6 0.000110278 0.000132180 0.000000021 10 1 -0.000021954 0.000011858 -0.000008747 11 1 -0.000021875 0.000011856 0.000008846 12 6 0.000110278 -0.000132180 -0.000000010 13 1 -0.000021873 -0.000011853 -0.000008851 14 1 -0.000021956 -0.000011860 0.000008741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173858 RMS 0.000065811 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111643 RMS 0.000028738 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 --- -0.00144 0.00699 0.01136 0.01748 0.01761 Eigenvalues --- 0.02543 0.02564 0.03666 0.04102 0.04277 Eigenvalues --- 0.04709 0.08120 0.08326 0.10291 0.11058 Eigenvalues --- 0.11087 0.11215 0.12426 0.12428 0.17567 Eigenvalues --- 0.17734 0.20875 0.25640 0.26837 0.29082 Eigenvalues --- 0.31802 0.32271 0.33084 0.33396 0.33691 Eigenvalues --- 0.35522 0.35523 0.35830 0.35855 0.58007 Eigenvalues --- 0.58695 Eigenvalue 1 is -1.44D-03 should be greater than 0.000000 Eigenvector: D32 D29 D33 D30 D26 1 -0.26702 -0.26702 -0.26702 -0.26702 -0.26420 D31 D28 D27 D25 D19 1 -0.26420 -0.26420 -0.26420 -0.26137 0.18963 Angle between quadratic step and forces= 33.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014574 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53087 0.00009 0.00000 0.00020 0.00020 2.53107 R2 2.77246 -0.00009 0.00000 -0.00037 -0.00037 2.77209 R3 2.05382 0.00000 0.00000 -0.00001 -0.00001 2.05381 R4 2.05601 0.00001 0.00000 0.00004 0.00004 2.05605 R5 2.85437 -0.00008 0.00000 -0.00036 -0.00036 2.85401 R6 2.53087 0.00009 0.00000 0.00020 0.00020 2.53107 R7 2.05601 0.00001 0.00000 0.00004 0.00004 2.05605 R8 2.85437 -0.00008 0.00000 -0.00036 -0.00036 2.85401 R9 2.05382 0.00000 0.00000 -0.00001 -0.00001 2.05381 R10 2.07595 0.00002 0.00000 0.00008 0.00008 2.07603 R11 2.07595 0.00002 0.00000 0.00008 0.00008 2.07603 R12 2.94772 0.00011 0.00000 0.00051 0.00051 2.94823 R13 2.07595 0.00002 0.00000 0.00008 0.00008 2.07603 R14 2.07595 0.00002 0.00000 0.00008 0.00008 2.07603 A1 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11777 A2 2.09962 -0.00004 0.00000 -0.00042 -0.00042 2.09920 A3 2.06578 0.00004 0.00000 0.00044 0.00044 2.06622 A4 2.09961 -0.00001 0.00000 -0.00014 -0.00014 2.09947 A5 2.14959 0.00001 0.00000 0.00010 0.00010 2.14969 A6 2.03399 -0.00001 0.00000 0.00004 0.00004 2.03402 A7 2.09961 -0.00001 0.00000 -0.00014 -0.00014 2.09947 A8 2.14959 0.00001 0.00000 0.00010 0.00010 2.14969 A9 2.03399 -0.00001 0.00000 0.00004 0.00004 2.03402 A10 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11777 A11 2.06578 0.00004 0.00000 0.00044 0.00044 2.06622 A12 2.09962 -0.00004 0.00000 -0.00042 -0.00042 2.09920 A13 1.88962 0.00001 0.00000 0.00017 0.00017 1.88978 A14 1.88962 0.00001 0.00000 0.00016 0.00016 1.88978 A15 2.01581 -0.00001 0.00000 -0.00008 -0.00008 2.01573 A16 1.82518 -0.00001 0.00000 -0.00017 -0.00017 1.82502 A17 1.91686 0.00000 0.00000 -0.00004 -0.00004 1.91681 A18 1.91686 0.00000 0.00000 -0.00004 -0.00004 1.91682 A19 2.01581 -0.00001 0.00000 -0.00008 -0.00008 2.01573 A20 1.88962 0.00001 0.00000 0.00016 0.00016 1.88978 A21 1.88962 0.00001 0.00000 0.00017 0.00017 1.88978 A22 1.91686 0.00000 0.00000 -0.00004 -0.00004 1.91682 A23 1.91686 0.00000 0.00000 -0.00004 -0.00004 1.91681 A24 1.82518 -0.00001 0.00000 -0.00017 -0.00017 1.82502 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 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D6 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D9 -2.15697 0.00000 0.00000 -0.00003 -0.00003 -2.15700 D10 2.15693 0.00000 0.00000 0.00000 0.00000 2.15693 D11 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D12 0.98463 0.00000 0.00000 -0.00003 -0.00003 0.98460 D13 -0.98466 0.00000 0.00000 0.00000 0.00000 -0.98465 D14 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D20 2.15693 0.00000 0.00000 0.00000 0.00000 2.15693 D21 -2.15697 0.00000 0.00000 -0.00003 -0.00003 -2.15700 D22 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D23 -0.98466 0.00000 0.00000 0.00000 0.00000 -0.98465 D24 0.98463 0.00000 0.00000 -0.00003 -0.00003 0.98460 D25 0.00002 0.00000 0.00000 0.00002 0.00002 0.00005 D26 -2.14254 0.00000 0.00000 -0.00010 -0.00010 -2.14264 D27 2.14259 0.00000 0.00000 0.00015 0.00015 2.14273 D28 2.14259 0.00000 0.00000 0.00015 0.00015 2.14273 D29 0.00002 0.00000 0.00000 0.00002 0.00002 0.00005 D30 -1.99804 0.00001 0.00000 0.00027 0.00027 -1.99776 D31 -2.14254 0.00000 0.00000 -0.00010 -0.00010 -2.14264 D32 1.99808 -0.00001 0.00000 -0.00022 -0.00022 1.99786 D33 0.00002 0.00000 0.00000 0.00002 0.00002 0.00005 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000598 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-1.400126D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3393 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.4671 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0868 -DE/DX = 0.0 ! ! R4 R(2,6) 1.088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5105 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3393 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.088 -DE/DX = 0.0 ! ! R8 R(3,12) 1.5105 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0985 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0985 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5599 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0985 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0985 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.3401 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2995 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3604 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.2986 -DE/DX = 0.0 ! ! A5 A(1,2,9) 123.1626 -DE/DX = 0.0 ! ! A6 A(6,2,9) 116.5388 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.2986 -DE/DX = 0.0 ! ! A8 A(4,3,12) 123.1626 -DE/DX = 0.0 ! ! A9 A(7,3,12) 116.5388 -DE/DX = 0.0 ! ! A10 A(1,4,3) 121.3401 -DE/DX = 0.0 ! ! A11 A(1,4,8) 118.3604 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.2995 -DE/DX = 0.0 ! ! A13 A(2,9,10) 108.2672 -DE/DX = 0.0 ! ! A14 A(2,9,11) 108.2671 -DE/DX = 0.0 ! ! A15 A(2,9,12) 115.4973 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.5753 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8278 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8279 -DE/DX = 0.0 ! ! A19 A(3,12,9) 115.4973 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.2672 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.2672 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.8279 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.8278 -DE/DX = 0.0 ! ! A24 A(13,12,14) 104.5753 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.9999 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 0.0001 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0001 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) -179.9998 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0004 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.9997 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.9997 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0003 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) -123.5851 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) 123.5832 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) -0.001 -DE/DX = 0.0 ! ! D12 D(6,2,9,10) 56.4151 -DE/DX = 0.0 ! ! D13 D(6,2,9,11) -56.4166 -DE/DX = 0.0 ! ! D14 D(6,2,9,12) 179.9992 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 179.9999 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.0001 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) 0.0001 -DE/DX = 0.0 ! ! D18 D(12,3,4,8) -179.9998 -DE/DX = 0.0 ! ! D19 D(4,3,12,9) -0.001 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) 123.5832 -DE/DX = 0.0 ! ! D21 D(4,3,12,14) -123.5851 -DE/DX = 0.0 ! ! D22 D(7,3,12,9) 179.9993 -DE/DX = 0.0 ! ! D23 D(7,3,12,13) -56.4166 -DE/DX = 0.0 ! ! D24 D(7,3,12,14) 56.4151 -DE/DX = 0.0 ! ! D25 D(2,9,12,3) 0.0013 -DE/DX = 0.0 ! ! D26 D(2,9,12,13) -122.7585 -DE/DX = 0.0 ! ! D27 D(2,9,12,14) 122.7612 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) 122.7612 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 0.0014 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -114.479 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) -122.7585 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 114.4817 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 0.0014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-115|Freq|RB3LYP|6-31G(d,p)|C6H8|SJ1815|14-D ec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|C,-4.7410048795,1.2256787975,-0. 0000036192|C,-5.8848763241,1.9222603953,-0.0000003852|C,-5.8848763246, -0.9380239953,0.0000018671|C,-4.74100488,-0.2414423973,0.0000017252|H, -3.7846145775,1.741944032,-0.0000092759|H,-5.8651007139,3.010075035,-0 .0000025432|H,-5.8651007139,-2.0258386348,0.0000035612|H,-3.7846145783 ,-0.7577076324,0.0000042752|C,-7.2482352355,1.2720507583,0.0000110751| H,-7.8074499496,1.6446806908,-0.8690278556|H,-7.80742581,1.6446637222, 0.8690730749|C,-7.2482352354,-0.2878143582,-0.0000049697|H,-7.80742890 2,-0.660427417,-0.8690649316|H,-7.8074468557,-0.6604441963,0.869036001 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 14:30:14 2017.