Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8128. 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 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_chair_OPT+freq_631G.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) 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=1,11=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=1,11=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 -1.49159 -0.10499 -0.46928 H -1.37391 -0.21978 -1.54873 C -2.25064 -0.97716 0.19424 H -2.39394 -0.90701 1.27093 C -0.76054 1.05773 0.14481 H -1.17748 1.99765 -0.24706 H -2.75918 -1.79476 -0.30979 H -0.93029 1.06983 1.22969 C 1.49131 -0.10525 0.46919 H 1.37298 -0.22077 1.54849 C 2.25105 -0.97676 -0.1944 H 2.39504 -0.90588 -1.27096 C 0.76036 1.05771 -0.14458 H 1.17737 1.99748 0.2476 H 2.7595 -1.79453 0.30945 H 0.93016 1.07015 -1.22945 Add virtual bond connecting atoms C13 and C5 Dist= 2.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 estimate D2E/DX2 ! ! R2 R(1,3) 1.3331 estimate D2E/DX2 ! ! R3 R(1,5) 1.5045 estimate D2E/DX2 ! ! R4 R(3,4) 1.0885 estimate D2E/DX2 ! ! R5 R(3,7) 1.0868 estimate D2E/DX2 ! ! R6 R(5,6) 1.1004 estimate D2E/DX2 ! ! R7 R(5,8) 1.0982 estimate D2E/DX2 ! ! R8 R(5,13) 1.5482 estimate D2E/DX2 ! ! R9 R(9,10) 1.0919 estimate D2E/DX2 ! ! R10 R(9,11) 1.3331 estimate D2E/DX2 ! ! R11 R(9,13) 1.5045 estimate D2E/DX2 ! ! R12 R(11,12) 1.0885 estimate D2E/DX2 ! ! R13 R(11,15) 1.0868 estimate D2E/DX2 ! ! R14 R(13,14) 1.1004 estimate D2E/DX2 ! ! R15 R(13,16) 1.0981 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.9892 estimate D2E/DX2 ! ! A2 A(2,1,5) 115.6199 estimate D2E/DX2 ! ! A3 A(3,1,5) 125.3909 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.6782 estimate D2E/DX2 ! ! A5 A(1,3,7) 121.8565 estimate D2E/DX2 ! ! A6 A(4,3,7) 116.4653 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.3091 estimate D2E/DX2 ! ! A8 A(1,5,8) 109.6727 estimate D2E/DX2 ! ! A9 A(1,5,13) 113.6437 estimate D2E/DX2 ! ! A10 A(6,5,8) 106.489 estimate D2E/DX2 ! ! A11 A(6,5,13) 107.7984 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.6649 estimate D2E/DX2 ! ! A13 A(10,9,11) 118.9886 estimate D2E/DX2 ! ! A14 A(10,9,13) 115.6191 estimate D2E/DX2 ! ! A15 A(11,9,13) 125.3923 estimate D2E/DX2 ! ! A16 A(9,11,12) 121.6793 estimate D2E/DX2 ! ! A17 A(9,11,15) 121.8556 estimate D2E/DX2 ! ! A18 A(12,11,15) 116.4652 estimate D2E/DX2 ! ! A19 A(5,13,9) 113.643 estimate D2E/DX2 ! ! A20 A(5,13,14) 107.7975 estimate D2E/DX2 ! ! A21 A(5,13,16) 109.6669 estimate D2E/DX2 ! ! A22 A(9,13,14) 109.3084 estimate D2E/DX2 ! ! A23 A(9,13,16) 109.6734 estimate D2E/DX2 ! ! A24 A(14,13,16) 106.4885 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 179.6846 estimate D2E/DX2 ! ! D2 D(2,1,3,7) -0.3452 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -0.3679 estimate D2E/DX2 ! ! D4 D(5,1,3,7) 179.6023 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 64.6448 estimate D2E/DX2 ! ! D6 D(2,1,5,8) -178.9539 estimate D2E/DX2 ! ! D7 D(2,1,5,13) -55.8168 estimate D2E/DX2 ! ! D8 D(3,1,5,6) -115.3043 estimate D2E/DX2 ! ! D9 D(3,1,5,8) 1.097 estimate D2E/DX2 ! ! D10 D(3,1,5,13) 124.2342 estimate D2E/DX2 ! ! D11 D(1,5,13,9) -64.9251 estimate D2E/DX2 ! ! D12 D(1,5,13,14) 173.7676 estimate D2E/DX2 ! ! D13 D(1,5,13,16) 58.2183 estimate D2E/DX2 ! ! D14 D(6,5,13,9) 173.7656 estimate D2E/DX2 ! ! D15 D(6,5,13,14) 52.4582 estimate D2E/DX2 ! ! D16 D(6,5,13,16) -63.091 estimate D2E/DX2 ! ! D17 D(8,5,13,9) 58.2163 estimate D2E/DX2 ! ! D18 D(8,5,13,14) -63.091 estimate D2E/DX2 ! ! D19 D(8,5,13,16) -178.6403 estimate D2E/DX2 ! ! D20 D(10,9,11,12) 179.6856 estimate D2E/DX2 ! ! D21 D(10,9,11,15) -0.3444 estimate D2E/DX2 ! ! D22 D(13,9,11,12) -0.3718 estimate D2E/DX2 ! ! D23 D(13,9,11,15) 179.5983 estimate D2E/DX2 ! ! D24 D(10,9,13,5) -55.7716 estimate D2E/DX2 ! ! D25 D(10,9,13,14) 64.6878 estimate D2E/DX2 ! ! D26 D(10,9,13,16) -178.9115 estimate D2E/DX2 ! ! D27 D(11,9,13,5) 124.284 estimate D2E/DX2 ! ! D28 D(11,9,13,14) -115.2565 estimate D2E/DX2 ! ! D29 D(11,9,13,16) 1.1441 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491585 -0.104993 -0.469281 2 1 0 -1.373907 -0.219783 -1.548730 3 6 0 -2.250641 -0.977164 0.194237 4 1 0 -2.393939 -0.907005 1.270935 5 6 0 -0.760536 1.057729 0.144807 6 1 0 -1.177476 1.997649 -0.247064 7 1 0 -2.759176 -1.794760 -0.309793 8 1 0 -0.930290 1.069834 1.229690 9 6 0 1.491307 -0.105249 0.469188 10 1 0 1.372982 -0.220772 1.548488 11 6 0 2.251052 -0.976764 -0.194400 12 1 0 2.395039 -0.905884 -1.270958 13 6 0 0.760361 1.057711 -0.144578 14 1 0 1.177365 1.997480 0.247598 15 1 0 2.759499 -1.794528 0.309447 16 1 0 0.930155 1.070146 -1.229450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091895 0.000000 3 C 1.333080 2.092898 0.000000 4 H 2.117974 3.076239 1.088455 0.000000 5 C 1.504480 2.208241 2.522627 2.792195 0.000000 6 H 2.137557 2.578744 3.193109 3.495872 1.100387 7 H 2.118380 2.436081 1.086792 1.849380 3.512537 8 H 2.140507 3.095081 2.646826 2.460054 1.098150 9 C 3.127038 3.506359 3.852013 4.047313 2.555100 10 H 3.505787 4.139826 3.941671 3.838964 2.856008 11 C 3.852646 3.943039 4.518437 4.871141 3.650190 12 H 4.048451 3.840943 4.871777 5.421764 3.977162 13 C 2.555108 2.856349 3.649883 3.976606 1.548183 14 H 3.472406 3.827798 4.539006 4.715662 2.156191 15 H 4.640330 4.797675 5.077683 5.316961 4.533555 16 H 2.797077 2.659804 4.041760 4.605503 2.178801 6 7 8 9 10 6 H 0.000000 7 H 4.109511 0.000000 8 H 1.761461 3.731050 0.000000 9 C 3.472405 4.639812 2.797018 0.000000 10 H 3.827563 4.796392 2.659390 1.091896 0.000000 11 C 4.539241 5.077875 4.041971 1.333079 2.092891 12 H 4.716113 5.317881 4.605921 2.117984 3.076241 13 C 2.156200 4.533324 2.178774 1.504482 2.208234 14 H 2.406235 5.494372 2.503445 2.137552 2.578996 15 H 5.494550 5.553308 4.760878 2.118370 2.436054 16 H 2.503488 4.760737 3.083606 2.140518 3.095078 11 12 13 14 15 11 C 0.000000 12 H 1.088455 0.000000 13 C 2.522644 2.792241 0.000000 14 H 3.192850 3.495463 1.100390 0.000000 15 H 1.086792 1.849379 3.512543 4.109293 0.000000 16 H 2.646874 2.460143 1.098150 1.761457 3.731094 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.491585 -0.104993 0.469281 2 1 0 1.373907 -0.219783 1.548730 3 6 0 2.250641 -0.977164 -0.194237 4 1 0 2.393939 -0.907005 -1.270934 5 6 0 0.760536 1.057729 -0.144807 6 1 0 1.177476 1.997649 0.247064 7 1 0 2.759176 -1.794760 0.309793 8 1 0 0.930290 1.069834 -1.229690 9 6 0 -1.491307 -0.105249 -0.469188 10 1 0 -1.372982 -0.220772 -1.548488 11 6 0 -2.251052 -0.976764 0.194400 12 1 0 -2.395039 -0.905884 1.270958 13 6 0 -0.760361 1.057711 0.144578 14 1 0 -1.177365 1.997480 -0.247598 15 1 0 -2.759499 -1.794528 -0.309447 16 1 0 -0.930155 1.070146 1.229450 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8257665 2.0862100 1.7264049 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6370059451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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=19629291. 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) = -234.610701628 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0103 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18791 -10.18772 -10.18451 -10.18450 -10.17334 Alpha occ. eigenvalues -- -10.17333 -0.80810 -0.76347 -0.70968 -0.62942 Alpha occ. eigenvalues -- -0.55325 -0.54872 -0.46608 -0.45444 -0.42901 Alpha occ. eigenvalues -- -0.42860 -0.39369 -0.36683 -0.35615 -0.33407 Alpha occ. eigenvalues -- -0.32992 -0.25124 -0.24812 Alpha virt. eigenvalues -- 0.02488 0.02687 0.11235 0.11334 0.12985 Alpha virt. eigenvalues -- 0.14316 0.15284 0.17487 0.17985 0.18979 Alpha virt. eigenvalues -- 0.19556 0.19996 0.23968 0.29269 0.31377 Alpha virt. eigenvalues -- 0.36530 0.38770 0.48944 0.49552 0.51485 Alpha virt. eigenvalues -- 0.53732 0.53898 0.58333 0.62160 0.63041 Alpha virt. eigenvalues -- 0.65140 0.66094 0.68131 0.68242 0.71041 Alpha virt. eigenvalues -- 0.75278 0.77498 0.80877 0.85471 0.85724 Alpha virt. eigenvalues -- 0.85976 0.87874 0.89509 0.91412 0.92694 Alpha virt. eigenvalues -- 0.93918 0.95242 0.98146 0.98456 1.10935 Alpha virt. eigenvalues -- 1.12491 1.16421 1.24009 1.33572 1.34259 Alpha virt. eigenvalues -- 1.38524 1.48509 1.49225 1.61323 1.62604 Alpha virt. eigenvalues -- 1.66848 1.71055 1.75785 1.86737 1.88735 Alpha virt. eigenvalues -- 1.89329 1.95106 1.98665 1.98685 2.02346 Alpha virt. eigenvalues -- 2.12204 2.16627 2.20096 2.22310 2.25632 Alpha virt. eigenvalues -- 2.32560 2.36181 2.44868 2.46307 2.50948 Alpha virt. eigenvalues -- 2.59539 2.60956 2.76737 2.80210 2.87482 Alpha virt. eigenvalues -- 2.89968 4.08546 4.14662 4.18871 4.35809 Alpha virt. eigenvalues -- 4.38740 4.51022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.751786 0.367087 0.686442 -0.035089 0.398224 -0.035529 2 H 0.367087 0.613462 -0.046709 0.006194 -0.059281 -0.001348 3 C 0.686442 -0.046709 5.006073 0.368447 -0.032953 0.000284 4 H -0.035089 0.006194 0.368447 0.577619 -0.012902 0.000180 5 C 0.398224 -0.059281 -0.032953 -0.012902 5.065663 0.361452 6 H -0.035529 -0.001348 0.000284 0.000180 0.361452 0.603559 7 H -0.023793 -0.008363 0.364663 -0.044170 0.005052 -0.000210 8 H -0.039816 0.005467 -0.006554 0.007160 0.367779 -0.034722 9 C 0.002753 -0.000465 0.001438 -0.000008 -0.046710 0.004962 10 H -0.000465 0.000040 0.000219 0.000017 -0.001748 -0.000054 11 C 0.001434 0.000218 -0.000159 0.000006 -0.000633 -0.000106 12 H -0.000008 0.000017 0.000006 0.000000 0.000213 -0.000007 13 C -0.046724 -0.001745 -0.000641 0.000213 0.338086 -0.037184 14 H 0.004963 -0.000054 -0.000106 -0.000007 -0.037184 -0.003255 15 H -0.000024 0.000001 0.000010 0.000000 -0.000135 0.000003 16 H -0.005602 0.003994 0.000154 0.000015 -0.037214 -0.002659 7 8 9 10 11 12 1 C -0.023793 -0.039816 0.002753 -0.000465 0.001434 -0.000008 2 H -0.008363 0.005467 -0.000465 0.000040 0.000218 0.000017 3 C 0.364663 -0.006554 0.001438 0.000219 -0.000159 0.000006 4 H -0.044170 0.007160 -0.000008 0.000017 0.000006 0.000000 5 C 0.005052 0.367779 -0.046710 -0.001748 -0.000633 0.000213 6 H -0.000210 -0.034722 0.004962 -0.000054 -0.000106 -0.000007 7 H 0.569665 0.000050 -0.000024 0.000001 0.000010 0.000000 8 H 0.000050 0.598445 -0.005604 0.003997 0.000154 0.000015 9 C -0.000024 -0.005604 4.751771 0.367089 0.686436 -0.035087 10 H 0.000001 0.003997 0.367089 0.613468 -0.046709 0.006194 11 C 0.000010 0.000154 0.686436 -0.046709 5.006098 0.368446 12 H 0.000000 0.000015 -0.035087 0.006194 0.368446 0.577621 13 C -0.000135 -0.037217 0.398216 -0.059291 -0.032951 -0.012902 14 H 0.000003 -0.002660 -0.035535 -0.001342 0.000277 0.000180 15 H 0.000000 0.000004 -0.023789 -0.008364 0.364661 -0.044171 16 H 0.000004 0.005248 -0.039813 0.005467 -0.006552 0.007159 13 14 15 16 1 C -0.046724 0.004963 -0.000024 -0.005602 2 H -0.001745 -0.000054 0.000001 0.003994 3 C -0.000641 -0.000106 0.000010 0.000154 4 H 0.000213 -0.000007 0.000000 0.000015 5 C 0.338086 -0.037184 -0.000135 -0.037214 6 H -0.037184 -0.003255 0.000003 -0.002659 7 H -0.000135 0.000003 0.000000 0.000004 8 H -0.037217 -0.002660 0.000004 0.005248 9 C 0.398216 -0.035535 -0.023789 -0.039813 10 H -0.059291 -0.001342 -0.008364 0.005467 11 C -0.032951 0.000277 0.364661 -0.006552 12 H -0.012902 0.000180 -0.044171 0.007159 13 C 5.065682 0.361451 0.005052 0.367775 14 H 0.361451 0.603553 -0.000210 -0.034720 15 H 0.005052 -0.000210 0.569668 0.000050 16 H 0.367775 -0.034720 0.000050 0.598438 Mulliken charges: 1 1 C -0.025640 2 H 0.121486 3 C -0.340614 4 H 0.132326 5 C -0.307708 6 H 0.144634 7 H 0.137248 8 H 0.138256 9 C -0.025629 10 H 0.121481 11 C -0.340629 12 H 0.132325 13 C -0.307686 14 H 0.144647 15 H 0.137246 16 H 0.138258 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095847 3 C -0.071040 5 C -0.024818 9 C 0.095852 11 C -0.071059 13 C -0.024782 Electronic spatial extent (au): = 754.5085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.4393 Z= 0.0000 Tot= 0.4393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4143 YY= -37.5879 ZZ= -35.8823 XY= -0.0002 XZ= -0.3499 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4528 YY= 0.3736 ZZ= 2.0792 XY= -0.0002 XZ= -0.3499 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0051 YYY= 1.6945 ZZZ= 0.0006 XYY= 0.0014 XXY= -6.9499 XXZ= 0.0065 XZZ= 0.0014 YZZ= -0.6325 YYZ= -0.0017 XYZ= -0.5274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.1333 YYYY= -247.2356 ZZZZ= -99.6237 XXXY= 0.0044 XXXZ= -5.1658 YYYX= -0.0018 YYYZ= 0.0014 ZZZX= -2.0810 ZZZY= 0.0040 XXYY= -141.9627 XXZZ= -125.4658 YYZZ= -59.4965 XXYZ= 0.0005 YYXZ= 3.9804 ZZXY= -0.0020 N-N= 2.166370059451D+02 E-N=-9.753042567011D+02 KE= 2.322191442618D+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 0.000008126 0.000005290 0.000000619 2 1 -0.000001537 -0.000000701 0.000002116 3 6 0.000000545 -0.000000817 0.000000310 4 1 -0.000001209 -0.000000198 -0.000002092 5 6 -0.000005700 -0.000004522 -0.000005619 6 1 0.000001836 -0.000002346 0.000002078 7 1 0.000000665 0.000002038 0.000001412 8 1 0.000002311 0.000000795 0.000000419 9 6 -0.000006700 0.000006730 0.000000247 10 1 0.000002657 0.000000190 -0.000001890 11 6 -0.000001842 -0.000002320 -0.000000928 12 1 -0.000000469 -0.000000269 0.000001846 13 6 0.000005363 -0.000004865 0.000005062 14 1 -0.000002387 -0.000002403 -0.000001527 15 1 0.000000067 0.000002192 -0.000001773 16 1 -0.000001725 0.000001206 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008126 RMS 0.000003020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008741 RMS 0.000002179 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00707 0.00707 0.01647 0.01647 Eigenvalues --- 0.02974 0.02974 0.02974 0.02974 0.03942 Eigenvalues --- 0.03942 0.05386 0.05386 0.09509 0.09509 Eigenvalues --- 0.12954 0.12954 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27806 0.31912 0.31912 Eigenvalues --- 0.33639 0.33639 0.33888 0.33888 0.34594 Eigenvalues --- 0.34595 0.34992 0.34992 0.35186 0.35186 Eigenvalues --- 0.58784 0.58784 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013799 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06338 0.00000 0.00000 -0.00001 -0.00001 2.06338 R2 2.51916 0.00000 0.00000 0.00000 0.00000 2.51915 R3 2.84305 -0.00001 0.00000 -0.00003 -0.00003 2.84303 R4 2.05688 0.00000 0.00000 -0.00001 -0.00001 2.05688 R5 2.05374 0.00000 0.00000 -0.00001 -0.00001 2.05373 R6 2.07943 0.00000 0.00000 -0.00001 -0.00001 2.07942 R7 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 R8 2.92564 -0.00001 0.00000 -0.00002 -0.00002 2.92562 R9 2.06338 0.00000 0.00000 -0.00001 -0.00001 2.06338 R10 2.51915 0.00000 0.00000 0.00000 0.00000 2.51915 R11 2.84306 -0.00001 0.00000 -0.00003 -0.00003 2.84303 R12 2.05688 0.00000 0.00000 -0.00001 -0.00001 2.05688 R13 2.05374 0.00000 0.00000 -0.00001 -0.00001 2.05373 R14 2.07944 0.00000 0.00000 -0.00001 -0.00001 2.07943 R15 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A1 2.07675 0.00000 0.00000 -0.00001 -0.00001 2.07674 A2 2.01795 0.00000 0.00000 0.00001 0.00001 2.01795 A3 2.18848 0.00000 0.00000 0.00000 0.00000 2.18849 A4 2.12369 0.00000 0.00000 0.00001 0.00001 2.12369 A5 2.12680 0.00000 0.00000 0.00000 0.00000 2.12679 A6 2.03270 0.00000 0.00000 0.00000 0.00000 2.03270 A7 1.90780 0.00000 0.00000 0.00001 0.00001 1.90781 A8 1.91415 0.00000 0.00000 0.00003 0.00003 1.91418 A9 1.98346 0.00000 0.00000 -0.00002 -0.00002 1.98343 A10 1.85858 0.00000 0.00000 0.00000 0.00000 1.85859 A11 1.88144 0.00000 0.00000 -0.00001 -0.00001 1.88143 A12 1.91401 0.00000 0.00000 -0.00001 -0.00001 1.91401 A13 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A14 2.01793 0.00000 0.00000 0.00001 0.00001 2.01795 A15 2.18851 0.00000 0.00000 -0.00001 -0.00001 2.18850 A16 2.12370 0.00000 0.00000 0.00000 0.00000 2.12370 A17 2.12678 0.00000 0.00000 0.00001 0.00001 2.12679 A18 2.03270 0.00000 0.00000 0.00000 0.00000 2.03270 A19 1.98344 0.00000 0.00000 -0.00001 -0.00001 1.98344 A20 1.88142 0.00000 0.00000 0.00001 0.00001 1.88143 A21 1.91405 0.00000 0.00000 -0.00003 -0.00003 1.91402 A22 1.90779 0.00000 0.00000 0.00001 0.00001 1.90781 A23 1.91416 0.00000 0.00000 0.00001 0.00001 1.91417 A24 1.85858 0.00000 0.00000 0.00000 0.00000 1.85857 D1 3.13609 0.00000 0.00000 0.00006 0.00006 3.13615 D2 -0.00602 0.00000 0.00000 0.00001 0.00001 -0.00602 D3 -0.00642 0.00000 0.00000 0.00002 0.00002 -0.00640 D4 3.13465 0.00000 0.00000 -0.00003 -0.00003 3.13462 D5 1.12826 0.00000 0.00000 0.00005 0.00005 1.12831 D6 -3.12333 0.00000 0.00000 0.00007 0.00007 -3.12327 D7 -0.97419 0.00000 0.00000 0.00006 0.00006 -0.97412 D8 -2.01244 0.00000 0.00000 0.00009 0.00009 -2.01235 D9 0.01915 0.00000 0.00000 0.00011 0.00011 0.01925 D10 2.16830 0.00000 0.00000 0.00010 0.00010 2.16840 D11 -1.13316 0.00000 0.00000 -0.00010 -0.00010 -1.13326 D12 3.03282 0.00000 0.00000 -0.00012 -0.00012 3.03270 D13 1.01610 0.00000 0.00000 -0.00011 -0.00011 1.01599 D14 3.03278 0.00000 0.00000 -0.00009 -0.00009 3.03269 D15 0.91557 0.00000 0.00000 -0.00011 -0.00011 0.91546 D16 -1.10115 0.00000 0.00000 -0.00010 -0.00010 -1.10125 D17 1.01607 0.00000 0.00000 -0.00009 -0.00009 1.01598 D18 -1.10115 0.00000 0.00000 -0.00011 -0.00011 -1.10125 D19 -3.11786 0.00000 0.00000 -0.00010 -0.00010 -3.11796 D20 3.13610 0.00000 0.00000 0.00000 0.00000 3.13611 D21 -0.00601 0.00000 0.00000 -0.00002 -0.00002 -0.00604 D22 -0.00649 0.00000 0.00000 -0.00001 -0.00001 -0.00650 D23 3.13458 0.00000 0.00000 -0.00004 -0.00004 3.13454 D24 -0.97340 0.00000 0.00000 -0.00021 -0.00021 -0.97361 D25 1.12902 0.00000 0.00000 -0.00019 -0.00019 1.12882 D26 -3.12260 0.00000 0.00000 -0.00018 -0.00018 -3.12277 D27 2.16917 0.00000 0.00000 -0.00019 -0.00019 2.16897 D28 -2.01161 0.00000 0.00000 -0.00018 -0.00018 -2.01178 D29 0.01997 0.00000 0.00000 -0.00016 -0.00016 0.01981 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-1.723034D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3331 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5045 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0885 -DE/DX = 0.0 ! ! R5 R(3,7) 1.0868 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1004 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0982 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3331 -DE/DX = 0.0 ! ! R11 R(9,13) 1.5045 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,15) 1.0868 -DE/DX = 0.0 ! ! R14 R(13,14) 1.1004 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9892 -DE/DX = 0.0 ! ! A2 A(2,1,5) 115.6199 -DE/DX = 0.0 ! ! A3 A(3,1,5) 125.3909 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.6782 -DE/DX = 0.0 ! ! A5 A(1,3,7) 121.8565 -DE/DX = 0.0 ! ! A6 A(4,3,7) 116.4653 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.3091 -DE/DX = 0.0 ! ! A8 A(1,5,8) 109.6727 -DE/DX = 0.0 ! ! A9 A(1,5,13) 113.6437 -DE/DX = 0.0 ! ! A10 A(6,5,8) 106.489 -DE/DX = 0.0 ! ! A11 A(6,5,13) 107.7984 -DE/DX = 0.0 ! ! A12 A(8,5,13) 109.6649 -DE/DX = 0.0 ! ! A13 A(10,9,11) 118.9886 -DE/DX = 0.0 ! ! A14 A(10,9,13) 115.6191 -DE/DX = 0.0 ! ! A15 A(11,9,13) 125.3923 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.6793 -DE/DX = 0.0 ! ! A17 A(9,11,15) 121.8556 -DE/DX = 0.0 ! ! A18 A(12,11,15) 116.4652 -DE/DX = 0.0 ! ! A19 A(5,13,9) 113.643 -DE/DX = 0.0 ! ! A20 A(5,13,14) 107.7975 -DE/DX = 0.0 ! ! A21 A(5,13,16) 109.6669 -DE/DX = 0.0 ! ! A22 A(9,13,14) 109.3084 -DE/DX = 0.0 ! ! A23 A(9,13,16) 109.6734 -DE/DX = 0.0 ! ! A24 A(14,13,16) 106.4885 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 179.6846 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -0.3452 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -0.3679 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 179.6023 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 64.6448 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) -178.9539 -DE/DX = 0.0 ! ! D7 D(2,1,5,13) -55.8168 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -115.3043 -DE/DX = 0.0 ! ! D9 D(3,1,5,8) 1.097 -DE/DX = 0.0 ! ! D10 D(3,1,5,13) 124.2342 -DE/DX = 0.0 ! ! D11 D(1,5,13,9) -64.9251 -DE/DX = 0.0 ! ! D12 D(1,5,13,14) 173.7676 -DE/DX = 0.0 ! ! D13 D(1,5,13,16) 58.2183 -DE/DX = 0.0 ! ! D14 D(6,5,13,9) 173.7656 -DE/DX = 0.0 ! ! D15 D(6,5,13,14) 52.4582 -DE/DX = 0.0 ! ! D16 D(6,5,13,16) -63.091 -DE/DX = 0.0 ! ! D17 D(8,5,13,9) 58.2163 -DE/DX = 0.0 ! ! D18 D(8,5,13,14) -63.091 -DE/DX = 0.0 ! ! D19 D(8,5,13,16) -178.6403 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) 179.6856 -DE/DX = 0.0 ! ! D21 D(10,9,11,15) -0.3444 -DE/DX = 0.0 ! ! D22 D(13,9,11,12) -0.3718 -DE/DX = 0.0 ! ! D23 D(13,9,11,15) 179.5983 -DE/DX = 0.0 ! ! D24 D(10,9,13,5) -55.7716 -DE/DX = 0.0 ! ! D25 D(10,9,13,14) 64.6878 -DE/DX = 0.0 ! ! D26 D(10,9,13,16) -178.9115 -DE/DX = 0.0 ! ! D27 D(11,9,13,5) 124.284 -DE/DX = 0.0 ! ! D28 D(11,9,13,14) -115.2565 -DE/DX = 0.0 ! ! D29 D(11,9,13,16) 1.1441 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491585 -0.104993 -0.469281 2 1 0 -1.373907 -0.219783 -1.548730 3 6 0 -2.250641 -0.977164 0.194237 4 1 0 -2.393939 -0.907005 1.270935 5 6 0 -0.760536 1.057729 0.144807 6 1 0 -1.177476 1.997649 -0.247064 7 1 0 -2.759176 -1.794760 -0.309793 8 1 0 -0.930290 1.069834 1.229690 9 6 0 1.491307 -0.105249 0.469188 10 1 0 1.372982 -0.220772 1.548488 11 6 0 2.251052 -0.976764 -0.194400 12 1 0 2.395039 -0.905884 -1.270958 13 6 0 0.760361 1.057711 -0.144578 14 1 0 1.177365 1.997480 0.247598 15 1 0 2.759499 -1.794528 0.309447 16 1 0 0.930155 1.070146 -1.229450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091895 0.000000 3 C 1.333080 2.092898 0.000000 4 H 2.117974 3.076239 1.088455 0.000000 5 C 1.504480 2.208241 2.522627 2.792195 0.000000 6 H 2.137557 2.578744 3.193109 3.495872 1.100387 7 H 2.118380 2.436081 1.086792 1.849380 3.512537 8 H 2.140507 3.095081 2.646826 2.460054 1.098150 9 C 3.127038 3.506359 3.852013 4.047313 2.555100 10 H 3.505787 4.139826 3.941671 3.838964 2.856008 11 C 3.852646 3.943039 4.518437 4.871141 3.650190 12 H 4.048451 3.840943 4.871777 5.421764 3.977162 13 C 2.555108 2.856349 3.649883 3.976606 1.548183 14 H 3.472406 3.827798 4.539006 4.715662 2.156191 15 H 4.640330 4.797675 5.077683 5.316961 4.533555 16 H 2.797077 2.659804 4.041760 4.605503 2.178801 6 7 8 9 10 6 H 0.000000 7 H 4.109511 0.000000 8 H 1.761461 3.731050 0.000000 9 C 3.472405 4.639812 2.797018 0.000000 10 H 3.827563 4.796392 2.659390 1.091896 0.000000 11 C 4.539241 5.077875 4.041971 1.333079 2.092891 12 H 4.716113 5.317881 4.605921 2.117984 3.076241 13 C 2.156200 4.533324 2.178774 1.504482 2.208234 14 H 2.406235 5.494372 2.503445 2.137552 2.578996 15 H 5.494550 5.553308 4.760878 2.118370 2.436054 16 H 2.503488 4.760737 3.083606 2.140518 3.095078 11 12 13 14 15 11 C 0.000000 12 H 1.088455 0.000000 13 C 2.522644 2.792241 0.000000 14 H 3.192850 3.495463 1.100390 0.000000 15 H 1.086792 1.849379 3.512543 4.109293 0.000000 16 H 2.646874 2.460143 1.098150 1.761457 3.731094 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.491585 -0.104993 0.469281 2 1 0 1.373907 -0.219783 1.548730 3 6 0 2.250641 -0.977164 -0.194237 4 1 0 2.393939 -0.907005 -1.270934 5 6 0 0.760536 1.057729 -0.144807 6 1 0 1.177476 1.997649 0.247064 7 1 0 2.759176 -1.794760 0.309793 8 1 0 0.930290 1.069834 -1.229690 9 6 0 -1.491307 -0.105249 -0.469188 10 1 0 -1.372982 -0.220772 -1.548488 11 6 0 -2.251052 -0.976764 0.194400 12 1 0 -2.395039 -0.905884 1.270958 13 6 0 -0.760361 1.057711 0.144578 14 1 0 -1.177365 1.997480 -0.247598 15 1 0 -2.759499 -1.794528 -0.309447 16 1 0 -0.930155 1.070146 1.229450 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8257665 2.0862100 1.7264049 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|6-31G(d)|C6H10|SHP13|15-Oct -2015|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-1.4915854,-0.10499279,-0.46928075| H,-1.37390652,-0.2197827,-1.54872997|C,-2.25064091,-0.97716366,0.19423 707|H,-2.39393908,-0.9070054,1.2709345|C,-0.76053575,1.0577289,0.14480 68|H,-1.17747553,1.99764921,-0.24706429|H,-2.75917561,-1.79476008,-0.3 0979314|H,-0.93028952,1.06983404,1.22968973|C,1.49130667,-0.10524895,0 .46918763|H,1.37298205,-0.22077174,1.54848847|C,2.25105193,-0.97676426 ,-0.19439984|H,2.3950386,-0.9058839,-1.27095804|C,0.76036111,1.0577111 8,-0.14457797|H,1.17736537,1.99747952,0.24759806|H,2.75949913,-1.79452 785,0.30944742|H,0.9301552,1.07014632,-1.22945029||Version=EM64W-G09Re vD.01|State=1-A|HF=-234.6107016|RMSD=5.830e-009|RMSF=3.020e-006|Dipole =-0.000028,0.1728442,0.0000051|Quadrupole=-1.8235871,0.2777468,1.54584 03,0.000135,-0.2601225,-0.0010519|PG=C01 [X(C6H10)]||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 16:22:16 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_chair_OPT+freq_631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4915854,-0.10499279,-0.46928075 H,0,-1.37390652,-0.2197827,-1.54872997 C,0,-2.25064091,-0.97716366,0.19423707 H,0,-2.39393908,-0.9070054,1.2709345 C,0,-0.76053575,1.0577289,0.1448068 H,0,-1.17747553,1.99764921,-0.24706429 H,0,-2.75917561,-1.79476008,-0.30979314 H,0,-0.93028952,1.06983404,1.22968973 C,0,1.49130667,-0.10524895,0.46918763 H,0,1.37298205,-0.22077174,1.54848847 C,0,2.25105193,-0.97676426,-0.19439984 H,0,2.3950386,-0.9058839,-1.27095804 C,0,0.76036111,1.05771118,-0.14457797 H,0,1.17736537,1.99747952,0.24759806 H,0,2.75949913,-1.79452785,0.30944742 H,0,0.9301552,1.07014632,-1.22945029 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3331 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5045 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0885 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.0868 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1004 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0982 calculate D2E/DX2 analytically ! ! R8 R(5,13) 1.5482 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0919 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.3331 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.5045 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.0868 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.1004 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0981 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.9892 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 115.6199 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 125.3909 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.6782 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 121.8565 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 116.4653 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.3091 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 109.6727 calculate D2E/DX2 analytically ! ! A9 A(1,5,13) 113.6437 calculate D2E/DX2 analytically ! ! A10 A(6,5,8) 106.489 calculate D2E/DX2 analytically ! ! A11 A(6,5,13) 107.7984 calculate D2E/DX2 analytically ! ! A12 A(8,5,13) 109.6649 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 118.9886 calculate D2E/DX2 analytically ! ! A14 A(10,9,13) 115.6191 calculate D2E/DX2 analytically ! ! A15 A(11,9,13) 125.3923 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 121.6793 calculate D2E/DX2 analytically ! ! A17 A(9,11,15) 121.8556 calculate D2E/DX2 analytically ! ! A18 A(12,11,15) 116.4652 calculate D2E/DX2 analytically ! ! A19 A(5,13,9) 113.643 calculate D2E/DX2 analytically ! ! A20 A(5,13,14) 107.7975 calculate D2E/DX2 analytically ! ! A21 A(5,13,16) 109.6669 calculate D2E/DX2 analytically ! ! A22 A(9,13,14) 109.3084 calculate D2E/DX2 analytically ! ! A23 A(9,13,16) 109.6734 calculate D2E/DX2 analytically ! ! A24 A(14,13,16) 106.4885 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 179.6846 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -0.3452 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -0.3679 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 179.6023 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 64.6448 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,8) -178.9539 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,13) -55.8168 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -115.3043 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,8) 1.097 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,13) 124.2342 calculate D2E/DX2 analytically ! ! D11 D(1,5,13,9) -64.9251 calculate D2E/DX2 analytically ! ! D12 D(1,5,13,14) 173.7676 calculate D2E/DX2 analytically ! ! D13 D(1,5,13,16) 58.2183 calculate D2E/DX2 analytically ! ! D14 D(6,5,13,9) 173.7656 calculate D2E/DX2 analytically ! ! D15 D(6,5,13,14) 52.4582 calculate D2E/DX2 analytically ! ! D16 D(6,5,13,16) -63.091 calculate D2E/DX2 analytically ! ! D17 D(8,5,13,9) 58.2163 calculate D2E/DX2 analytically ! ! D18 D(8,5,13,14) -63.091 calculate D2E/DX2 analytically ! ! D19 D(8,5,13,16) -178.6403 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,12) 179.6856 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,15) -0.3444 calculate D2E/DX2 analytically ! ! D22 D(13,9,11,12) -0.3718 calculate D2E/DX2 analytically ! ! D23 D(13,9,11,15) 179.5983 calculate D2E/DX2 analytically ! ! D24 D(10,9,13,5) -55.7716 calculate D2E/DX2 analytically ! ! D25 D(10,9,13,14) 64.6878 calculate D2E/DX2 analytically ! ! D26 D(10,9,13,16) -178.9115 calculate D2E/DX2 analytically ! ! D27 D(11,9,13,5) 124.284 calculate D2E/DX2 analytically ! ! D28 D(11,9,13,14) -115.2565 calculate D2E/DX2 analytically ! ! D29 D(11,9,13,16) 1.1441 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491585 -0.104993 -0.469281 2 1 0 -1.373907 -0.219783 -1.548730 3 6 0 -2.250641 -0.977164 0.194237 4 1 0 -2.393939 -0.907005 1.270935 5 6 0 -0.760536 1.057729 0.144807 6 1 0 -1.177476 1.997649 -0.247064 7 1 0 -2.759176 -1.794760 -0.309793 8 1 0 -0.930290 1.069834 1.229690 9 6 0 1.491307 -0.105249 0.469188 10 1 0 1.372982 -0.220772 1.548488 11 6 0 2.251052 -0.976764 -0.194400 12 1 0 2.395039 -0.905884 -1.270958 13 6 0 0.760361 1.057711 -0.144578 14 1 0 1.177365 1.997480 0.247598 15 1 0 2.759499 -1.794528 0.309447 16 1 0 0.930155 1.070146 -1.229450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091895 0.000000 3 C 1.333080 2.092898 0.000000 4 H 2.117974 3.076239 1.088455 0.000000 5 C 1.504480 2.208241 2.522627 2.792195 0.000000 6 H 2.137557 2.578744 3.193109 3.495872 1.100387 7 H 2.118380 2.436081 1.086792 1.849380 3.512537 8 H 2.140507 3.095081 2.646826 2.460054 1.098150 9 C 3.127038 3.506359 3.852013 4.047313 2.555100 10 H 3.505787 4.139826 3.941671 3.838964 2.856008 11 C 3.852646 3.943039 4.518437 4.871141 3.650190 12 H 4.048451 3.840943 4.871777 5.421764 3.977162 13 C 2.555108 2.856349 3.649883 3.976606 1.548183 14 H 3.472406 3.827798 4.539006 4.715662 2.156191 15 H 4.640330 4.797675 5.077683 5.316961 4.533555 16 H 2.797077 2.659804 4.041760 4.605503 2.178801 6 7 8 9 10 6 H 0.000000 7 H 4.109511 0.000000 8 H 1.761461 3.731050 0.000000 9 C 3.472405 4.639812 2.797018 0.000000 10 H 3.827563 4.796392 2.659390 1.091896 0.000000 11 C 4.539241 5.077875 4.041971 1.333079 2.092891 12 H 4.716113 5.317881 4.605921 2.117984 3.076241 13 C 2.156200 4.533324 2.178774 1.504482 2.208234 14 H 2.406235 5.494372 2.503445 2.137552 2.578996 15 H 5.494550 5.553308 4.760878 2.118370 2.436054 16 H 2.503488 4.760737 3.083606 2.140518 3.095078 11 12 13 14 15 11 C 0.000000 12 H 1.088455 0.000000 13 C 2.522644 2.792241 0.000000 14 H 3.192850 3.495463 1.100390 0.000000 15 H 1.086792 1.849379 3.512543 4.109293 0.000000 16 H 2.646874 2.460143 1.098150 1.761457 3.731094 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.491585 -0.104993 0.469281 2 1 0 1.373907 -0.219783 1.548730 3 6 0 2.250641 -0.977164 -0.194237 4 1 0 2.393939 -0.907005 -1.270934 5 6 0 0.760536 1.057729 -0.144807 6 1 0 1.177476 1.997649 0.247064 7 1 0 2.759176 -1.794760 0.309793 8 1 0 0.930290 1.069834 -1.229690 9 6 0 -1.491307 -0.105249 -0.469188 10 1 0 -1.372982 -0.220772 -1.548488 11 6 0 -2.251052 -0.976764 0.194400 12 1 0 -2.395039 -0.905884 1.270958 13 6 0 -0.760361 1.057711 0.144578 14 1 0 -1.177365 1.997480 -0.247598 15 1 0 -2.759499 -1.794528 -0.309447 16 1 0 -0.930155 1.070146 1.229450 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8257665 2.0862100 1.7264049 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6370059451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_chair_OPT+freq_631G.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=19629291. 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) = -234.610701628 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.38D+01 4.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.48D+00 6.67D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.32D-02 3.18D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.64D-05 8.21D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.09D-08 2.00D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.00D-11 4.41D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.43D-15 9.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 260 with 51 vectors. Isotropic polarizability for W= 0.000000 61.44 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18791 -10.18772 -10.18451 -10.18450 -10.17334 Alpha occ. eigenvalues -- -10.17333 -0.80810 -0.76347 -0.70967 -0.62942 Alpha occ. eigenvalues -- -0.55325 -0.54872 -0.46608 -0.45444 -0.42901 Alpha occ. eigenvalues -- -0.42860 -0.39369 -0.36683 -0.35615 -0.33407 Alpha occ. eigenvalues -- -0.32992 -0.25124 -0.24812 Alpha virt. eigenvalues -- 0.02488 0.02687 0.11235 0.11334 0.12986 Alpha virt. eigenvalues -- 0.14316 0.15284 0.17487 0.17985 0.18979 Alpha virt. eigenvalues -- 0.19556 0.19996 0.23968 0.29269 0.31377 Alpha virt. eigenvalues -- 0.36530 0.38770 0.48944 0.49552 0.51485 Alpha virt. eigenvalues -- 0.53732 0.53898 0.58333 0.62160 0.63041 Alpha virt. eigenvalues -- 0.65140 0.66094 0.68131 0.68242 0.71041 Alpha virt. eigenvalues -- 0.75278 0.77498 0.80877 0.85471 0.85724 Alpha virt. eigenvalues -- 0.85976 0.87874 0.89509 0.91412 0.92694 Alpha virt. eigenvalues -- 0.93918 0.95242 0.98146 0.98456 1.10935 Alpha virt. eigenvalues -- 1.12491 1.16421 1.24009 1.33572 1.34259 Alpha virt. eigenvalues -- 1.38524 1.48509 1.49225 1.61323 1.62604 Alpha virt. eigenvalues -- 1.66848 1.71055 1.75785 1.86737 1.88735 Alpha virt. eigenvalues -- 1.89329 1.95106 1.98665 1.98685 2.02346 Alpha virt. eigenvalues -- 2.12204 2.16627 2.20096 2.22310 2.25632 Alpha virt. eigenvalues -- 2.32560 2.36181 2.44868 2.46307 2.50948 Alpha virt. eigenvalues -- 2.59539 2.60956 2.76738 2.80210 2.87482 Alpha virt. eigenvalues -- 2.89968 4.08546 4.14662 4.18871 4.35809 Alpha virt. eigenvalues -- 4.38740 4.51022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.751786 0.367087 0.686442 -0.035089 0.398224 -0.035529 2 H 0.367087 0.613462 -0.046709 0.006194 -0.059281 -0.001348 3 C 0.686442 -0.046709 5.006073 0.368447 -0.032953 0.000284 4 H -0.035089 0.006194 0.368447 0.577619 -0.012902 0.000180 5 C 0.398224 -0.059281 -0.032953 -0.012902 5.065663 0.361452 6 H -0.035529 -0.001348 0.000284 0.000180 0.361452 0.603559 7 H -0.023793 -0.008363 0.364663 -0.044170 0.005052 -0.000210 8 H -0.039816 0.005467 -0.006554 0.007160 0.367779 -0.034722 9 C 0.002753 -0.000465 0.001438 -0.000008 -0.046710 0.004962 10 H -0.000465 0.000040 0.000219 0.000017 -0.001748 -0.000054 11 C 0.001434 0.000218 -0.000159 0.000006 -0.000633 -0.000106 12 H -0.000008 0.000017 0.000006 0.000000 0.000213 -0.000007 13 C -0.046724 -0.001745 -0.000641 0.000213 0.338086 -0.037184 14 H 0.004963 -0.000054 -0.000106 -0.000007 -0.037184 -0.003255 15 H -0.000024 0.000001 0.000010 0.000000 -0.000135 0.000003 16 H -0.005602 0.003994 0.000154 0.000015 -0.037214 -0.002659 7 8 9 10 11 12 1 C -0.023793 -0.039816 0.002753 -0.000465 0.001434 -0.000008 2 H -0.008363 0.005467 -0.000465 0.000040 0.000218 0.000017 3 C 0.364663 -0.006554 0.001438 0.000219 -0.000159 0.000006 4 H -0.044170 0.007160 -0.000008 0.000017 0.000006 0.000000 5 C 0.005052 0.367779 -0.046710 -0.001748 -0.000633 0.000213 6 H -0.000210 -0.034722 0.004962 -0.000054 -0.000106 -0.000007 7 H 0.569665 0.000050 -0.000024 0.000001 0.000010 0.000000 8 H 0.000050 0.598445 -0.005604 0.003997 0.000154 0.000015 9 C -0.000024 -0.005604 4.751770 0.367089 0.686436 -0.035087 10 H 0.000001 0.003997 0.367089 0.613468 -0.046709 0.006194 11 C 0.000010 0.000154 0.686436 -0.046709 5.006098 0.368446 12 H 0.000000 0.000015 -0.035087 0.006194 0.368446 0.577621 13 C -0.000135 -0.037217 0.398216 -0.059291 -0.032951 -0.012902 14 H 0.000003 -0.002660 -0.035535 -0.001342 0.000277 0.000180 15 H 0.000000 0.000004 -0.023789 -0.008364 0.364661 -0.044171 16 H 0.000004 0.005248 -0.039813 0.005467 -0.006552 0.007159 13 14 15 16 1 C -0.046724 0.004963 -0.000024 -0.005602 2 H -0.001745 -0.000054 0.000001 0.003994 3 C -0.000641 -0.000106 0.000010 0.000154 4 H 0.000213 -0.000007 0.000000 0.000015 5 C 0.338086 -0.037184 -0.000135 -0.037214 6 H -0.037184 -0.003255 0.000003 -0.002659 7 H -0.000135 0.000003 0.000000 0.000004 8 H -0.037217 -0.002660 0.000004 0.005248 9 C 0.398216 -0.035535 -0.023789 -0.039813 10 H -0.059291 -0.001342 -0.008364 0.005467 11 C -0.032951 0.000277 0.364661 -0.006552 12 H -0.012902 0.000180 -0.044171 0.007159 13 C 5.065682 0.361451 0.005052 0.367775 14 H 0.361451 0.603554 -0.000210 -0.034720 15 H 0.005052 -0.000210 0.569668 0.000050 16 H 0.367775 -0.034720 0.000050 0.598438 Mulliken charges: 1 1 C -0.025639 2 H 0.121486 3 C -0.340614 4 H 0.132326 5 C -0.307708 6 H 0.144634 7 H 0.137248 8 H 0.138256 9 C -0.025629 10 H 0.121480 11 C -0.340629 12 H 0.132325 13 C -0.307686 14 H 0.144647 15 H 0.137246 16 H 0.138258 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095847 3 C -0.071041 5 C -0.024818 9 C 0.095852 11 C -0.071059 13 C -0.024782 APT charges: 1 1 C 0.048644 2 H -0.010881 3 C -0.093379 4 H 0.016777 5 C 0.129593 6 H -0.067275 7 H 0.017718 8 H -0.041199 9 C 0.048648 10 H -0.010878 11 C -0.093379 12 H 0.016775 13 C 0.129620 14 H -0.067296 15 H 0.017710 16 H -0.041197 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.037763 3 C -0.058884 5 C 0.021119 9 C 0.037770 11 C -0.058895 13 C 0.021127 Electronic spatial extent (au): = 754.5085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.4393 Z= 0.0000 Tot= 0.4393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4143 YY= -37.5880 ZZ= -35.8823 XY= -0.0002 XZ= -0.3499 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4528 YY= 0.3736 ZZ= 2.0792 XY= -0.0002 XZ= -0.3499 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0051 YYY= 1.6945 ZZZ= 0.0006 XYY= 0.0014 XXY= -6.9498 XXZ= 0.0065 XZZ= 0.0014 YZZ= -0.6325 YYZ= -0.0017 XYZ= -0.5274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.1334 YYYY= -247.2357 ZZZZ= -99.6237 XXXY= 0.0044 XXXZ= -5.1658 YYYX= -0.0018 YYYZ= 0.0014 ZZZX= -2.0810 ZZZY= 0.0040 XXYY= -141.9627 XXZZ= -125.4658 YYZZ= -59.4965 XXYZ= 0.0005 YYXZ= 3.9804 ZZXY= -0.0020 N-N= 2.166370059451D+02 E-N=-9.753042497869D+02 KE= 2.322191420419D+02 Exact polarizability: 62.595 0.000 63.747 -7.823 0.006 57.971 Approx polarizability: 78.093 0.000 92.234 -15.967 0.012 87.431 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 --- -7.3632 -2.6244 -2.5870 -0.0009 -0.0009 -0.0006 Low frequencies --- 65.1266 100.8731 108.1612 Diagonal vibrational polarizability: 3.3609770 1.9370745 0.6987846 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 -- 65.1265 100.8723 108.1610 Red. masses -- 2.6867 2.2061 2.0236 Frc consts -- 0.0067 0.0132 0.0139 IR Inten -- 0.0210 0.0298 0.0186 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.03 -0.12 -0.12 -0.02 0.12 0.07 0.00 2 1 -0.16 -0.24 -0.07 -0.37 -0.28 -0.07 0.28 0.27 0.04 3 6 0.23 0.12 -0.03 0.13 0.03 0.05 0.09 -0.01 0.07 4 1 0.41 0.29 0.01 0.39 0.19 0.10 -0.06 -0.21 0.04 5 6 0.00 -0.05 0.01 -0.02 -0.07 -0.03 -0.02 -0.07 -0.10 6 1 -0.01 -0.07 0.06 0.05 -0.10 -0.02 0.00 0.01 -0.29 7 1 0.24 0.11 -0.06 0.07 0.01 0.07 0.20 0.12 0.16 8 1 0.03 0.00 0.02 0.00 -0.07 -0.03 -0.15 -0.22 -0.12 9 6 -0.01 -0.07 0.03 -0.12 0.12 -0.02 -0.12 0.07 0.00 10 1 0.16 -0.24 0.07 -0.37 0.28 -0.07 -0.28 0.27 -0.04 11 6 -0.23 0.12 0.03 0.13 -0.03 0.05 -0.09 -0.01 -0.07 12 1 -0.41 0.29 -0.01 0.39 -0.19 0.10 0.06 -0.21 -0.04 13 6 0.00 -0.05 -0.01 -0.02 0.07 -0.03 0.02 -0.07 0.10 14 1 0.01 -0.07 -0.06 0.05 0.10 -0.02 0.00 0.01 0.29 15 1 -0.24 0.11 0.06 0.07 -0.01 0.07 -0.20 0.12 -0.16 16 1 -0.03 0.00 -0.02 0.00 0.07 -0.03 0.15 -0.22 0.12 4 5 6 A A A Frequencies -- 264.2460 346.1745 422.9214 Red. masses -- 2.1320 1.7061 2.1042 Frc consts -- 0.0877 0.1205 0.2217 IR Inten -- 0.1329 1.9532 0.3654 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.10 -0.02 0.06 -0.06 -0.07 -0.01 0.12 2 1 0.36 0.04 0.13 -0.27 -0.05 -0.10 -0.07 -0.02 0.11 3 6 0.01 0.02 -0.06 -0.03 -0.02 0.04 -0.08 0.11 -0.02 4 1 -0.26 0.03 -0.10 0.24 0.02 0.08 -0.21 0.31 -0.03 5 6 0.03 -0.03 0.14 0.07 0.13 -0.01 -0.04 -0.10 -0.04 6 1 -0.10 -0.03 0.27 -0.07 0.10 0.21 0.02 -0.02 -0.29 7 1 0.17 0.04 -0.19 -0.30 -0.14 0.12 0.05 0.07 -0.23 8 1 0.21 0.07 0.16 0.17 0.33 0.01 -0.10 -0.37 -0.05 9 6 -0.13 0.00 -0.10 -0.02 -0.06 -0.06 0.07 -0.01 -0.12 10 1 -0.36 0.04 -0.13 -0.27 0.05 -0.10 0.07 -0.02 -0.11 11 6 -0.01 0.02 0.06 -0.03 0.02 0.04 0.08 0.11 0.02 12 1 0.26 0.03 0.10 0.24 -0.02 0.08 0.21 0.31 0.03 13 6 -0.03 -0.03 -0.14 0.07 -0.13 -0.01 0.04 -0.10 0.04 14 1 0.10 -0.03 -0.27 -0.07 -0.10 0.21 -0.02 -0.02 0.29 15 1 -0.17 0.04 0.19 -0.30 0.14 0.12 -0.05 0.07 0.23 16 1 -0.21 0.07 -0.16 0.17 -0.33 0.01 0.10 -0.37 0.05 7 8 9 A A A Frequencies -- 438.0313 624.0329 663.4534 Red. masses -- 1.9868 1.4736 1.4006 Frc consts -- 0.2246 0.3381 0.3632 IR Inten -- 0.0635 5.8455 8.9813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.11 0.12 0.05 0.04 0.09 0.04 0.00 2 1 -0.20 -0.10 0.08 -0.16 -0.18 -0.01 -0.08 -0.18 -0.04 3 6 -0.08 0.09 -0.03 0.00 -0.03 -0.01 0.01 -0.04 -0.01 4 1 -0.06 0.39 0.00 0.25 0.21 0.04 0.27 0.06 0.03 5 6 0.11 -0.01 -0.05 0.04 0.01 -0.01 -0.07 0.00 0.04 6 1 0.11 0.06 -0.21 -0.05 0.11 -0.16 -0.05 0.12 -0.26 7 1 -0.17 -0.10 -0.26 -0.37 -0.33 -0.13 -0.30 -0.24 -0.02 8 1 0.15 -0.23 -0.04 0.00 -0.13 -0.02 -0.29 -0.22 0.00 9 6 -0.02 -0.02 0.11 -0.12 0.05 -0.04 0.09 -0.04 0.00 10 1 -0.20 0.10 0.08 0.16 -0.18 0.01 -0.08 0.18 -0.04 11 6 -0.08 -0.09 -0.03 0.00 -0.03 0.01 0.01 0.04 -0.01 12 1 -0.06 -0.40 0.00 -0.25 0.21 -0.04 0.27 -0.06 0.03 13 6 0.11 0.01 -0.05 -0.04 0.01 0.01 -0.07 0.00 0.04 14 1 0.11 -0.06 -0.21 0.05 0.11 0.16 -0.05 -0.12 -0.26 15 1 -0.17 0.10 -0.26 0.37 -0.33 0.13 -0.30 0.24 -0.02 16 1 0.15 0.23 -0.04 0.00 -0.13 0.02 -0.29 0.22 0.00 10 11 12 A A A Frequencies -- 834.0033 878.6427 936.5971 Red. masses -- 2.2818 1.7595 1.3426 Frc consts -- 0.9351 0.8003 0.6939 IR Inten -- 0.0857 1.0761 52.4832 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.06 0.07 -0.03 0.08 0.03 0.01 0.01 2 1 -0.10 0.06 -0.08 -0.05 0.01 0.07 -0.01 -0.01 0.00 3 6 -0.05 0.06 0.00 0.04 -0.06 0.02 -0.09 -0.08 -0.02 4 1 0.13 -0.03 0.02 -0.11 0.22 0.02 0.37 0.29 0.07 5 6 -0.09 -0.17 0.02 -0.09 0.00 -0.10 0.00 0.02 0.00 6 1 -0.39 -0.15 0.31 -0.31 -0.02 0.20 -0.02 0.03 -0.02 7 1 -0.28 0.02 0.16 0.05 -0.25 -0.30 0.42 0.28 0.05 8 1 0.01 0.16 0.04 0.19 0.25 -0.05 -0.01 0.00 0.00 9 6 -0.01 0.10 0.06 0.07 0.03 0.08 0.03 -0.01 0.01 10 1 0.10 0.06 0.08 -0.05 -0.01 0.07 -0.01 0.01 0.00 11 6 0.05 0.06 0.00 0.04 0.06 0.02 -0.09 0.08 -0.02 12 1 -0.13 -0.03 -0.02 -0.11 -0.22 0.02 0.37 -0.29 0.07 13 6 0.09 -0.17 -0.02 -0.09 0.00 -0.10 0.00 -0.02 0.00 14 1 0.39 -0.15 -0.31 -0.31 0.02 0.20 -0.02 -0.03 -0.02 15 1 0.28 0.02 -0.16 0.05 0.25 -0.30 0.42 -0.28 0.05 16 1 -0.01 0.16 -0.04 0.19 -0.25 -0.05 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 937.9174 949.6063 992.7879 Red. masses -- 1.3511 1.2889 1.8908 Frc consts -- 0.7003 0.6848 1.0980 IR Inten -- 21.2938 3.9390 1.0458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.02 0.00 -0.01 -0.04 -0.07 0.01 2 1 0.00 0.04 0.01 0.16 -0.23 -0.01 -0.11 -0.06 0.01 3 6 0.10 0.07 0.02 0.00 0.04 -0.05 0.05 -0.04 0.02 4 1 -0.41 -0.25 -0.07 0.15 -0.31 -0.05 -0.29 -0.04 -0.03 5 6 0.00 0.00 -0.01 -0.02 0.01 0.09 0.02 0.17 0.01 6 1 0.01 -0.02 0.02 0.05 0.10 -0.20 -0.02 0.30 -0.29 7 1 -0.38 -0.31 -0.11 -0.18 0.13 0.28 0.29 -0.02 -0.17 8 1 0.00 0.04 -0.01 -0.01 -0.32 0.09 -0.25 -0.06 -0.04 9 6 0.03 -0.02 0.00 0.02 0.00 0.01 -0.04 0.07 0.01 10 1 0.00 0.04 -0.01 -0.16 -0.23 0.01 -0.11 0.06 0.01 11 6 -0.10 0.07 -0.02 0.00 0.04 0.05 0.05 0.04 0.02 12 1 0.41 -0.25 0.07 -0.15 -0.31 0.05 -0.29 0.04 -0.03 13 6 0.00 0.00 0.01 0.02 0.01 -0.09 0.02 -0.17 0.01 14 1 -0.01 -0.02 -0.02 -0.05 0.10 0.20 -0.02 -0.30 -0.29 15 1 0.38 -0.31 0.11 0.18 0.13 -0.28 0.29 0.02 -0.17 16 1 0.00 0.04 0.01 0.01 -0.32 -0.09 -0.25 0.06 -0.04 16 17 18 A A A Frequencies -- 1033.1352 1033.3876 1043.4316 Red. masses -- 1.4815 1.1258 1.6423 Frc consts -- 0.9317 0.7084 1.0535 IR Inten -- 5.0170 8.9572 0.7052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.02 -0.05 -0.03 -0.03 0.03 0.05 -0.01 2 1 0.36 0.32 0.05 0.34 0.41 0.06 -0.40 -0.21 -0.09 3 6 -0.02 0.03 -0.01 0.01 -0.01 0.02 -0.02 0.03 -0.01 4 1 0.25 0.14 0.04 0.16 0.28 0.06 -0.21 -0.20 -0.05 5 6 0.12 -0.04 -0.03 0.01 0.01 0.01 0.14 -0.05 -0.04 6 1 0.20 -0.12 0.07 0.11 -0.03 0.00 0.18 -0.09 0.04 7 1 -0.22 -0.05 0.06 -0.11 -0.18 -0.13 0.10 0.19 0.12 8 1 0.17 -0.05 -0.02 -0.17 0.04 -0.02 0.27 -0.03 -0.02 9 6 0.05 -0.02 0.02 -0.05 0.03 -0.03 -0.03 0.05 0.01 10 1 -0.37 0.33 -0.06 0.33 -0.41 0.06 0.40 -0.21 0.09 11 6 0.02 0.03 0.01 0.01 0.01 0.02 0.02 0.03 0.01 12 1 -0.26 0.15 -0.04 0.15 -0.28 0.06 0.21 -0.20 0.05 13 6 -0.12 -0.04 0.03 0.01 -0.01 0.01 -0.14 -0.05 0.04 14 1 -0.21 -0.12 -0.07 0.10 0.03 0.00 -0.18 -0.09 -0.04 15 1 0.22 -0.06 -0.05 -0.11 0.18 -0.13 -0.10 0.19 -0.12 16 1 -0.17 -0.05 0.02 -0.17 -0.04 -0.02 -0.27 -0.03 0.02 19 20 21 A A A Frequencies -- 1062.1265 1203.7537 1252.1682 Red. masses -- 1.3217 2.1092 1.1763 Frc consts -- 0.8785 1.8007 1.0867 IR Inten -- 12.3657 0.0335 0.0066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.06 -0.02 0.07 -0.13 0.04 0.02 0.01 2 1 0.40 -0.12 0.10 -0.18 0.26 -0.13 -0.03 -0.05 0.00 3 6 0.00 0.02 -0.04 0.02 -0.04 0.05 -0.01 0.01 0.00 4 1 0.25 -0.15 -0.02 -0.17 0.22 0.04 0.02 0.03 0.01 5 6 -0.01 0.06 -0.03 0.02 -0.03 0.15 -0.07 0.00 0.02 6 1 -0.24 0.17 -0.06 0.13 0.03 -0.12 0.58 -0.32 0.11 7 1 -0.14 0.05 0.16 0.13 -0.13 -0.20 -0.07 -0.01 0.02 8 1 0.26 -0.11 0.01 0.00 -0.36 0.14 -0.17 0.07 0.00 9 6 -0.03 0.06 0.06 0.02 0.07 0.13 -0.04 0.02 -0.01 10 1 0.40 0.12 0.10 0.18 0.26 0.13 0.03 -0.05 0.00 11 6 0.00 -0.02 -0.04 -0.02 -0.04 -0.05 0.01 0.01 0.00 12 1 0.25 0.15 -0.02 0.17 0.22 -0.04 -0.02 0.03 -0.01 13 6 -0.01 -0.06 -0.03 -0.02 -0.03 -0.15 0.07 0.00 -0.02 14 1 -0.24 -0.17 -0.06 -0.13 0.03 0.12 -0.58 -0.32 -0.11 15 1 -0.14 -0.05 0.16 -0.13 -0.13 0.20 0.07 -0.01 -0.03 16 1 0.26 0.11 0.01 0.00 -0.36 -0.14 0.17 0.07 0.00 22 23 24 A A A Frequencies -- 1260.8501 1335.5479 1335.9665 Red. masses -- 1.3918 1.2064 1.2618 Frc consts -- 1.3036 1.2679 1.3269 IR Inten -- 2.6014 2.9858 0.1838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.09 -0.01 -0.01 0.05 0.00 -0.01 0.06 2 1 0.01 0.04 -0.08 -0.36 0.49 0.06 -0.37 0.49 0.08 3 6 0.02 -0.03 0.04 0.02 -0.02 -0.07 0.02 -0.01 -0.08 4 1 -0.09 0.12 0.03 0.16 -0.21 -0.07 0.18 -0.24 -0.07 5 6 -0.02 -0.01 0.06 0.02 -0.02 0.02 0.00 0.00 0.02 6 1 -0.13 0.09 -0.05 -0.20 0.09 0.00 0.01 0.02 -0.02 7 1 0.10 -0.10 -0.15 0.01 0.00 -0.02 0.00 0.01 -0.01 8 1 0.48 -0.37 0.13 0.02 -0.08 0.03 -0.06 0.00 0.01 9 6 -0.03 -0.05 -0.09 -0.01 0.01 0.04 0.00 -0.01 -0.06 10 1 0.01 -0.04 -0.08 -0.35 -0.48 0.06 0.38 0.49 -0.08 11 6 0.02 0.03 0.04 0.02 0.02 -0.07 -0.02 -0.01 0.08 12 1 -0.09 -0.12 0.03 0.16 0.21 -0.07 -0.19 -0.24 0.07 13 6 -0.02 0.01 0.06 0.02 0.02 0.02 0.00 0.00 -0.02 14 1 -0.13 -0.09 -0.05 -0.20 -0.09 0.00 -0.01 0.02 0.02 15 1 0.10 0.10 -0.15 0.01 0.00 -0.02 0.00 0.01 0.01 16 1 0.48 0.37 0.13 0.02 0.08 0.03 0.06 -0.01 -0.02 25 26 27 A A A Frequencies -- 1367.2510 1381.1970 1473.6599 Red. masses -- 1.3106 1.3718 1.1713 Frc consts -- 1.4435 1.5419 1.4987 IR Inten -- 1.2672 6.7628 0.8469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 -0.02 -0.04 0.04 -0.06 -0.01 2 1 0.01 0.01 0.01 0.06 -0.06 -0.05 -0.09 0.15 -0.01 3 6 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.01 -0.01 -0.02 4 1 0.09 -0.08 -0.01 -0.13 0.15 0.02 -0.23 0.33 -0.02 5 6 -0.10 0.02 -0.05 0.08 -0.08 0.02 -0.03 0.00 0.01 6 1 0.07 -0.07 0.02 -0.56 0.22 -0.02 0.02 0.07 -0.19 7 1 0.05 -0.08 -0.13 -0.03 0.05 0.10 -0.18 0.14 0.39 8 1 0.63 -0.18 0.06 -0.22 0.09 -0.03 0.20 0.11 0.03 9 6 0.01 0.03 -0.01 0.00 0.02 -0.04 -0.04 -0.06 0.01 10 1 -0.01 0.01 -0.01 0.06 0.06 -0.05 0.09 0.15 0.01 11 6 -0.01 -0.02 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.02 12 1 -0.09 -0.08 0.01 -0.13 -0.15 0.02 0.23 0.33 0.02 13 6 0.10 0.02 0.05 0.08 0.08 0.02 0.03 0.00 -0.01 14 1 -0.07 -0.07 -0.02 -0.56 -0.22 -0.02 -0.02 0.07 0.19 15 1 -0.05 -0.08 0.13 -0.03 -0.05 0.10 0.18 0.14 -0.39 16 1 -0.63 -0.18 -0.06 -0.22 -0.09 -0.03 -0.20 0.11 -0.03 28 29 30 A A A Frequencies -- 1478.5111 1505.4229 1515.8242 Red. masses -- 1.2022 1.0976 1.1227 Frc consts -- 1.5483 1.4655 1.5199 IR Inten -- 1.7547 10.2781 0.1704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.01 0.01 -0.01 0.00 -0.02 0.02 0.00 2 1 0.11 -0.17 0.00 -0.02 -0.01 -0.01 0.05 -0.04 0.00 3 6 -0.01 0.01 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 4 1 0.24 -0.34 0.02 -0.05 0.05 0.00 0.09 -0.11 0.02 5 6 0.03 -0.02 -0.01 0.02 0.05 -0.03 0.00 -0.06 0.04 6 1 -0.09 -0.02 0.10 -0.08 -0.13 0.46 0.12 0.10 -0.44 7 1 0.19 -0.15 -0.42 -0.03 0.03 0.07 0.06 -0.05 -0.15 8 1 -0.14 0.00 -0.03 -0.19 -0.45 -0.06 0.12 0.46 0.05 9 6 -0.05 -0.06 0.01 0.01 0.01 0.00 0.02 0.02 0.00 10 1 0.11 0.17 0.00 -0.02 0.01 -0.01 -0.05 -0.04 0.00 11 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 12 1 0.24 0.34 0.02 -0.05 -0.05 0.00 -0.09 -0.11 -0.02 13 6 0.03 0.02 -0.01 0.02 -0.05 -0.03 0.00 -0.06 -0.04 14 1 -0.09 0.02 0.10 -0.08 0.13 0.46 -0.12 0.10 0.44 15 1 0.19 0.15 -0.42 -0.03 -0.03 0.07 -0.06 -0.05 0.15 16 1 -0.14 0.00 -0.03 -0.19 0.46 -0.06 -0.12 0.46 -0.05 31 32 33 A A A Frequencies -- 1734.4275 1734.4667 3013.4527 Red. masses -- 4.5255 4.4759 1.0638 Frc consts -- 8.0210 7.9335 5.6919 IR Inten -- 7.1106 6.7141 14.9152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.23 0.11 0.16 -0.20 -0.10 0.00 0.00 0.00 2 1 0.14 -0.23 0.13 -0.13 0.22 -0.12 0.00 0.00 0.00 3 6 0.16 -0.19 -0.13 -0.14 0.17 0.12 0.00 0.00 0.00 4 1 -0.17 0.29 -0.18 0.16 -0.26 0.16 0.00 0.00 -0.01 5 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 0.02 0.04 0.00 6 1 0.06 -0.06 0.01 -0.04 0.05 -0.05 -0.24 -0.55 -0.24 7 1 -0.03 -0.06 0.33 0.02 0.05 -0.30 0.00 0.00 0.00 8 1 -0.07 0.11 -0.01 0.09 -0.08 0.02 -0.04 0.01 0.28 9 6 0.17 0.20 -0.10 0.18 0.22 -0.11 0.00 0.00 0.00 10 1 -0.13 -0.21 -0.12 -0.15 -0.24 -0.13 0.00 0.00 0.00 11 6 -0.14 -0.17 0.12 -0.16 -0.18 0.13 0.00 0.00 0.00 12 1 0.16 0.26 0.16 0.18 0.28 0.17 0.00 0.00 -0.01 13 6 -0.02 -0.04 0.00 -0.03 -0.04 0.01 0.02 -0.04 0.00 14 1 -0.06 -0.05 0.00 -0.04 -0.06 -0.05 -0.24 0.55 -0.24 15 1 0.02 -0.05 -0.30 0.02 -0.05 -0.33 0.00 0.00 0.00 16 1 0.06 0.10 0.01 0.10 0.09 0.03 -0.04 -0.01 0.28 34 35 36 A A A Frequencies -- 3024.8204 3058.0333 3073.1313 Red. masses -- 1.0631 1.0993 1.0976 Frc consts -- 5.7307 6.0570 6.1076 IR Inten -- 62.2245 5.4469 36.4690 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 0.00 0.00 -0.01 2 1 0.00 0.00 -0.01 0.01 0.01 -0.05 -0.01 -0.01 0.10 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 -0.02 -0.04 0.01 0.00 -0.02 -0.06 0.00 0.02 0.06 6 1 0.23 0.52 0.23 0.13 0.29 0.11 -0.10 -0.23 -0.09 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 8 1 0.05 -0.01 -0.34 -0.09 -0.01 0.61 0.10 0.00 -0.64 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 0.01 -0.01 0.01 0.05 -0.01 0.01 0.10 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 13 6 0.02 -0.04 -0.01 0.00 -0.02 0.06 0.00 -0.02 0.06 14 1 -0.23 0.52 -0.23 -0.13 0.29 -0.11 -0.10 0.23 -0.09 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 16 1 -0.05 -0.01 0.34 0.09 -0.01 -0.61 0.10 0.00 -0.64 37 38 39 A A A Frequencies -- 3134.0917 3135.4807 3155.1081 Red. masses -- 1.0833 1.0839 1.0659 Frc consts -- 6.2694 6.2785 6.2515 IR Inten -- 0.0936 52.4259 8.8946 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 0.01 0.00 -0.06 -0.01 0.00 0.02 2 1 -0.07 -0.07 0.67 -0.07 -0.07 0.67 0.02 0.01 -0.15 3 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.03 -0.03 -0.03 4 1 -0.01 -0.01 0.09 -0.01 -0.01 0.08 -0.07 -0.04 0.55 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.01 0.03 0.01 0.01 0.03 0.01 0.00 -0.01 0.00 7 1 -0.08 0.12 -0.08 -0.07 0.12 -0.08 -0.19 0.31 -0.20 8 1 0.00 0.00 0.04 -0.02 0.00 0.09 0.00 0.00 0.00 9 6 -0.01 0.01 0.06 0.01 0.00 -0.06 -0.01 0.00 0.02 10 1 0.07 -0.07 -0.67 -0.07 0.07 0.66 0.02 -0.01 -0.15 11 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.03 0.03 -0.03 12 1 0.01 -0.01 -0.10 -0.01 0.01 0.08 -0.07 0.04 0.55 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 0.03 -0.01 0.01 -0.03 0.01 0.00 0.01 0.00 15 1 0.08 0.12 0.08 -0.07 -0.12 -0.08 -0.19 -0.30 -0.20 16 1 0.00 0.00 -0.04 -0.02 0.00 0.09 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3155.3957 3233.1942 3233.4157 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2559 6.8703 6.8713 IR Inten -- 4.0719 10.3626 32.4718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 2 1 0.02 0.02 -0.16 -0.01 -0.01 0.07 0.01 0.01 -0.08 3 6 0.02 -0.03 -0.03 -0.02 0.04 -0.06 0.02 -0.04 0.06 4 1 -0.07 -0.04 0.55 -0.06 -0.02 0.42 0.06 0.02 -0.42 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.19 0.30 -0.20 0.26 -0.42 0.26 -0.26 0.42 -0.26 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 9 6 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 10 1 -0.02 0.02 0.16 0.01 -0.01 -0.07 0.01 -0.01 -0.08 11 6 -0.03 -0.03 0.03 0.02 0.04 0.06 0.02 0.04 0.06 12 1 0.07 -0.04 -0.55 0.06 -0.02 -0.42 0.06 -0.02 -0.42 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.19 0.30 0.20 -0.26 -0.42 -0.26 -0.26 -0.42 -0.25 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 309.78605 865.081281045.37538 X 0.99996 0.00000 -0.00881 Y 0.00000 1.00000 0.00003 Z 0.00881 -0.00003 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27959 0.10012 0.08285 Rotational constants (GHZ): 5.82577 2.08621 1.72640 Zero-point vibrational energy 374011.4 (Joules/Mol) 89.39087 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.70 145.13 155.62 380.19 498.07 (Kelvin) 608.49 630.23 897.84 954.56 1199.94 1264.17 1347.55 1349.45 1366.27 1428.40 1486.45 1486.81 1501.26 1528.16 1731.93 1801.59 1814.08 1921.55 1922.16 1967.17 1987.23 2120.27 2127.25 2165.97 2180.93 2495.45 2495.51 4335.68 4352.04 4399.82 4421.55 4509.25 4511.25 4539.49 4539.90 4651.84 4652.16 Zero-point correction= 0.142453 (Hartree/Particle) Thermal correction to Energy= 0.149743 Thermal correction to Enthalpy= 0.150687 Thermal correction to Gibbs Free Energy= 0.110806 Sum of electronic and zero-point Energies= -234.468248 Sum of electronic and thermal Energies= -234.460958 Sum of electronic and thermal Enthalpies= -234.460014 Sum of electronic and thermal Free Energies= -234.499896 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.965 25.426 83.938 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.129 Vibrational 92.188 19.464 17.679 Vibration 1 0.597 1.971 4.296 Vibration 2 0.604 1.948 3.437 Vibration 3 0.606 1.943 3.302 Vibration 4 0.671 1.738 1.634 Vibration 5 0.724 1.583 1.184 Vibration 6 0.785 1.420 0.882 Vibration 7 0.798 1.387 0.833 Q Log10(Q) Ln(Q) Total Bot 0.107904D-50 -50.966962 -117.355766 Total V=0 0.360516D+15 14.556924 33.518557 Vib (Bot) 0.194849D-63 -63.710301 -146.698390 Vib (Bot) 1 0.316883D+01 0.500898 1.153361 Vib (Bot) 2 0.203419D+01 0.308391 0.710096 Vib (Bot) 3 0.189432D+01 0.277453 0.638858 Vib (Bot) 4 0.733496D+00 -0.134602 -0.309933 Vib (Bot) 5 0.534285D+00 -0.272227 -0.626826 Vib (Bot) 6 0.414253D+00 -0.382734 -0.881277 Vib (Bot) 7 0.395272D+00 -0.403103 -0.928180 Vib (V=0) 0.651006D+02 1.813585 4.175934 Vib (V=0) 1 0.370803D+01 0.569143 1.310501 Vib (V=0) 2 0.259473D+01 0.414093 0.953484 Vib (V=0) 3 0.245919D+01 0.390793 0.899833 Vib (V=0) 4 0.138770D+01 0.142297 0.327650 Vib (V=0) 5 0.123175D+01 0.090523 0.208437 Vib (V=0) 6 0.114931D+01 0.060438 0.139163 Vib (V=0) 7 0.113737D+01 0.055902 0.128718 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.189471D+06 5.277542 12.151989 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008106 0.000005273 0.000000659 2 1 -0.000001540 -0.000000702 0.000002123 3 6 0.000000591 -0.000000764 0.000000270 4 1 -0.000001213 -0.000000204 -0.000002090 5 6 -0.000005703 -0.000004549 -0.000005641 6 1 0.000001835 -0.000002347 0.000002081 7 1 0.000000660 0.000002033 0.000001415 8 1 0.000002310 0.000000800 0.000000418 9 6 -0.000006682 0.000006715 0.000000208 10 1 0.000002660 0.000000189 -0.000001898 11 6 -0.000001888 -0.000002266 -0.000000887 12 1 -0.000000465 -0.000000275 0.000001843 13 6 0.000005368 -0.000004894 0.000005085 14 1 -0.000002386 -0.000002404 -0.000001532 15 1 0.000000073 0.000002185 -0.000001776 16 1 -0.000001725 0.000001210 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008106 RMS 0.000003020 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008773 RMS 0.000002184 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 --- 0.00187 0.00229 0.00305 0.01843 0.01881 Eigenvalues --- 0.03122 0.03191 0.03852 0.03907 0.04026 Eigenvalues --- 0.04319 0.04457 0.04526 0.07773 0.08303 Eigenvalues --- 0.10570 0.10804 0.10938 0.11298 0.11519 Eigenvalues --- 0.11858 0.13286 0.13746 0.16094 0.16914 Eigenvalues --- 0.18852 0.20374 0.26974 0.30992 0.31029 Eigenvalues --- 0.32658 0.32699 0.33552 0.33948 0.34950 Eigenvalues --- 0.34958 0.35853 0.35859 0.36357 0.36364 Eigenvalues --- 0.64300 0.64396 Angle between quadratic step and forces= 75.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035149 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R2 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R3 2.84305 -0.00001 0.00000 -0.00003 -0.00003 2.84302 R4 2.05688 0.00000 0.00000 -0.00001 -0.00001 2.05688 R5 2.05374 0.00000 0.00000 -0.00001 -0.00001 2.05373 R6 2.07943 0.00000 0.00000 -0.00001 -0.00001 2.07942 R7 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 R8 2.92564 -0.00001 0.00000 0.00000 0.00000 2.92564 R9 2.06338 0.00000 0.00000 -0.00001 -0.00001 2.06338 R10 2.51915 0.00000 0.00000 0.00000 0.00000 2.51916 R11 2.84306 -0.00001 0.00000 -0.00004 -0.00004 2.84302 R12 2.05688 0.00000 0.00000 -0.00001 -0.00001 2.05688 R13 2.05374 0.00000 0.00000 -0.00001 -0.00001 2.05373 R14 2.07944 0.00000 0.00000 -0.00001 -0.00001 2.07942 R15 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A1 2.07675 0.00000 0.00000 -0.00002 -0.00002 2.07673 A2 2.01795 0.00000 0.00000 0.00000 0.00000 2.01795 A3 2.18848 0.00000 0.00000 0.00002 0.00002 2.18850 A4 2.12369 0.00000 0.00000 0.00001 0.00001 2.12370 A5 2.12680 0.00000 0.00000 -0.00001 -0.00001 2.12679 A6 2.03270 0.00000 0.00000 -0.00001 -0.00001 2.03270 A7 1.90780 0.00000 0.00000 0.00001 0.00001 1.90781 A8 1.91415 0.00000 0.00000 0.00003 0.00003 1.91418 A9 1.98346 0.00000 0.00000 -0.00002 -0.00002 1.98344 A10 1.85858 0.00000 0.00000 0.00000 0.00000 1.85858 A11 1.88144 0.00000 0.00000 -0.00001 -0.00001 1.88143 A12 1.91401 0.00000 0.00000 0.00000 0.00000 1.91401 A13 2.07674 0.00000 0.00000 -0.00001 -0.00001 2.07673 A14 2.01793 0.00000 0.00000 0.00002 0.00002 2.01795 A15 2.18851 0.00000 0.00000 -0.00001 -0.00001 2.18850 A16 2.12370 0.00000 0.00000 -0.00001 -0.00001 2.12370 A17 2.12678 0.00000 0.00000 0.00001 0.00001 2.12679 A18 2.03270 0.00000 0.00000 0.00000 0.00000 2.03270 A19 1.98344 0.00000 0.00000 -0.00001 -0.00001 1.98344 A20 1.88142 0.00000 0.00000 0.00001 0.00001 1.88143 A21 1.91405 0.00000 0.00000 -0.00004 -0.00004 1.91401 A22 1.90779 0.00000 0.00000 0.00002 0.00002 1.90781 A23 1.91416 0.00000 0.00000 0.00002 0.00002 1.91418 A24 1.85858 0.00000 0.00000 0.00001 0.00001 1.85858 D1 3.13609 0.00000 0.00000 0.00003 0.00003 3.13612 D2 -0.00602 0.00000 0.00000 0.00001 0.00001 -0.00602 D3 -0.00642 0.00000 0.00000 -0.00001 -0.00001 -0.00643 D4 3.13465 0.00000 0.00000 -0.00004 -0.00004 3.13461 D5 1.12826 0.00000 0.00000 0.00018 0.00018 1.12844 D6 -3.12333 0.00000 0.00000 0.00019 0.00019 -3.12314 D7 -0.97419 0.00000 0.00000 0.00020 0.00020 -0.97399 D8 -2.01244 0.00000 0.00000 0.00022 0.00022 -2.01222 D9 0.01915 0.00000 0.00000 0.00024 0.00024 0.01938 D10 2.16830 0.00000 0.00000 0.00024 0.00024 2.16854 D11 -1.13316 0.00000 0.00000 -0.00014 -0.00014 -1.13329 D12 3.03282 0.00000 0.00000 -0.00016 -0.00016 3.03265 D13 1.01610 0.00000 0.00000 -0.00015 -0.00015 1.01595 D14 3.03278 0.00000 0.00000 -0.00013 -0.00013 3.03265 D15 0.91557 0.00000 0.00000 -0.00015 -0.00015 0.91542 D16 -1.10115 0.00000 0.00000 -0.00014 -0.00014 -1.10129 D17 1.01607 0.00000 0.00000 -0.00012 -0.00012 1.01595 D18 -1.10115 0.00000 0.00000 -0.00014 -0.00014 -1.10129 D19 -3.11786 0.00000 0.00000 -0.00013 -0.00013 -3.11799 D20 3.13610 0.00000 0.00000 0.00002 0.00002 3.13612 D21 -0.00601 0.00000 0.00000 -0.00001 -0.00001 -0.00602 D22 -0.00649 0.00000 0.00000 0.00005 0.00005 -0.00643 D23 3.13458 0.00000 0.00000 0.00003 0.00003 3.13461 D24 -0.97340 0.00000 0.00000 -0.00059 -0.00059 -0.97399 D25 1.12902 0.00000 0.00000 -0.00058 -0.00058 1.12844 D26 -3.12260 0.00000 0.00000 -0.00055 -0.00055 -3.12314 D27 2.16917 0.00000 0.00000 -0.00063 -0.00063 2.16854 D28 -2.01161 0.00000 0.00000 -0.00061 -0.00061 -2.01222 D29 0.01997 0.00000 0.00000 -0.00059 -0.00059 0.01938 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001518 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-3.561311D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3331 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5045 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0885 -DE/DX = 0.0 ! ! R5 R(3,7) 1.0868 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1004 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0982 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3331 -DE/DX = 0.0 ! ! R11 R(9,13) 1.5045 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,15) 1.0868 -DE/DX = 0.0 ! ! R14 R(13,14) 1.1004 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9892 -DE/DX = 0.0 ! ! A2 A(2,1,5) 115.6199 -DE/DX = 0.0 ! ! A3 A(3,1,5) 125.3909 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.6782 -DE/DX = 0.0 ! ! A5 A(1,3,7) 121.8565 -DE/DX = 0.0 ! ! A6 A(4,3,7) 116.4653 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.3091 -DE/DX = 0.0 ! ! A8 A(1,5,8) 109.6727 -DE/DX = 0.0 ! ! A9 A(1,5,13) 113.6437 -DE/DX = 0.0 ! ! A10 A(6,5,8) 106.489 -DE/DX = 0.0 ! ! A11 A(6,5,13) 107.7984 -DE/DX = 0.0 ! ! A12 A(8,5,13) 109.6649 -DE/DX = 0.0 ! ! A13 A(10,9,11) 118.9886 -DE/DX = 0.0 ! ! A14 A(10,9,13) 115.6191 -DE/DX = 0.0 ! ! A15 A(11,9,13) 125.3923 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.6793 -DE/DX = 0.0 ! ! A17 A(9,11,15) 121.8556 -DE/DX = 0.0 ! ! A18 A(12,11,15) 116.4652 -DE/DX = 0.0 ! ! A19 A(5,13,9) 113.643 -DE/DX = 0.0 ! ! A20 A(5,13,14) 107.7975 -DE/DX = 0.0 ! ! A21 A(5,13,16) 109.6669 -DE/DX = 0.0 ! ! A22 A(9,13,14) 109.3084 -DE/DX = 0.0 ! ! A23 A(9,13,16) 109.6734 -DE/DX = 0.0 ! ! A24 A(14,13,16) 106.4885 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 179.6846 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -0.3452 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -0.3679 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 179.6023 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 64.6448 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) -178.9539 -DE/DX = 0.0 ! ! D7 D(2,1,5,13) -55.8168 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -115.3043 -DE/DX = 0.0 ! ! D9 D(3,1,5,8) 1.097 -DE/DX = 0.0 ! ! D10 D(3,1,5,13) 124.2342 -DE/DX = 0.0 ! ! D11 D(1,5,13,9) -64.9251 -DE/DX = 0.0 ! ! D12 D(1,5,13,14) 173.7676 -DE/DX = 0.0 ! ! D13 D(1,5,13,16) 58.2183 -DE/DX = 0.0 ! ! D14 D(6,5,13,9) 173.7656 -DE/DX = 0.0 ! ! D15 D(6,5,13,14) 52.4582 -DE/DX = 0.0 ! ! D16 D(6,5,13,16) -63.091 -DE/DX = 0.0 ! ! D17 D(8,5,13,9) 58.2163 -DE/DX = 0.0 ! ! D18 D(8,5,13,14) -63.091 -DE/DX = 0.0 ! ! D19 D(8,5,13,16) -178.6403 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) 179.6856 -DE/DX = 0.0 ! ! D21 D(10,9,11,15) -0.3444 -DE/DX = 0.0 ! ! D22 D(13,9,11,12) -0.3718 -DE/DX = 0.0 ! ! D23 D(13,9,11,15) 179.5983 -DE/DX = 0.0 ! ! D24 D(10,9,13,5) -55.7716 -DE/DX = 0.0 ! ! D25 D(10,9,13,14) 64.6878 -DE/DX = 0.0 ! ! D26 D(10,9,13,16) -178.9115 -DE/DX = 0.0 ! ! D27 D(11,9,13,5) 124.284 -DE/DX = 0.0 ! ! D28 D(11,9,13,14) -115.2565 -DE/DX = 0.0 ! ! D29 D(11,9,13,16) 1.1441 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RB3LYP|6-31G(d)|C6H10|SHP13|15-Oct -2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-1.4915854,-0.10499279,-0.46928075 |H,-1.37390652,-0.2197827,-1.54872997|C,-2.25064091,-0.97716366,0.1942 3707|H,-2.39393908,-0.9070054,1.2709345|C,-0.76053575,1.0577289,0.1448 068|H,-1.17747553,1.99764921,-0.24706429|H,-2.75917561,-1.79476008,-0. 30979314|H,-0.93028952,1.06983404,1.22968973|C,1.49130667,-0.10524895, 0.46918763|H,1.37298205,-0.22077174,1.54848847|C,2.25105193,-0.9767642 6,-0.19439984|H,2.3950386,-0.9058839,-1.27095804|C,0.76036111,1.057711 18,-0.14457797|H,1.17736537,1.99747952,0.24759806|H,2.75949913,-1.7945 2785,0.30944742|H,0.9301552,1.07014632,-1.22945029||Version=EM64W-G09R 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000508,0.00000239,0.00000240,0.00000153,-0.00000007,-0.00000219,0.0000 0178,0.00000172,-0.00000121,0.00000028|||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 2 minutes 38.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 16:24:54 2015.