Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4852. 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 16-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\re-optimisedch air.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt freq rb3lyp/6-31g(d,p) geom=(connectivity) genchk ------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.95973 -1.2184 0.25415 C 1.43264 0.00006 -0.26303 C 0.95966 1.2183 0.25455 H 0.81854 -1.29815 1.32951 H 1.3168 -2.1444 -0.19358 H 1.31677 2.14454 -0.19264 H 0.81797 1.2976 1.32988 H 1.82505 0.00022 -1.27979 C -0.95962 1.21828 -0.25461 C -1.4326 0.00012 0.26321 C -0.95987 -1.2183 -0.25421 H -0.8181 1.29719 -1.32999 H -1.31672 2.14463 0.19235 H -1.31678 -2.1444 0.19341 H -0.81846 -1.29793 -1.32954 H -1.82477 0.00033 1.28004 Add virtual bond connecting atoms C9 and C3 Dist= 3.75D+00. Add virtual bond connecting atoms C11 and C1 Dist= 3.75D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4056 estimate D2E/DX2 ! ! R2 R(1,4) 1.0875 estimate D2E/DX2 ! ! R3 R(1,5) 1.0888 estimate D2E/DX2 ! ! R4 R(1,11) 1.9858 estimate D2E/DX2 ! ! R5 R(2,3) 1.4056 estimate D2E/DX2 ! ! R6 R(2,8) 1.0898 estimate D2E/DX2 ! ! R7 R(3,6) 1.0888 estimate D2E/DX2 ! ! R8 R(3,7) 1.0875 estimate D2E/DX2 ! ! R9 R(3,9) 1.9857 estimate D2E/DX2 ! ! R10 R(9,10) 1.4056 estimate D2E/DX2 ! ! R11 R(9,12) 1.0875 estimate D2E/DX2 ! ! R12 R(9,13) 1.0888 estimate D2E/DX2 ! ! R13 R(10,11) 1.4056 estimate D2E/DX2 ! ! R14 R(10,16) 1.0898 estimate D2E/DX2 ! ! R15 R(11,14) 1.0888 estimate D2E/DX2 ! ! R16 R(11,15) 1.0875 estimate D2E/DX2 ! ! A1 A(2,1,4) 118.1039 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.3993 estimate D2E/DX2 ! ! A3 A(2,1,11) 103.3557 estimate D2E/DX2 ! ! A4 A(4,1,5) 112.7578 estimate D2E/DX2 ! ! A5 A(4,1,11) 97.3328 estimate D2E/DX2 ! ! A6 A(5,1,11) 102.2275 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.1726 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.68 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.6814 estimate D2E/DX2 ! ! A10 A(2,3,6) 118.406 estimate D2E/DX2 ! ! A11 A(2,3,7) 118.108 estimate D2E/DX2 ! ! A12 A(2,3,9) 103.3451 estimate D2E/DX2 ! ! A13 A(6,3,7) 112.7574 estimate D2E/DX2 ! ! A14 A(6,3,9) 102.2228 estimate D2E/DX2 ! ! A15 A(7,3,9) 97.3314 estimate D2E/DX2 ! ! A16 A(3,9,10) 103.3438 estimate D2E/DX2 ! ! A17 A(3,9,12) 97.341 estimate D2E/DX2 ! ! A18 A(3,9,13) 102.2246 estimate D2E/DX2 ! ! A19 A(10,9,12) 118.096 estimate D2E/DX2 ! ! A20 A(10,9,13) 118.4086 estimate D2E/DX2 ! ! A21 A(12,9,13) 112.7607 estimate D2E/DX2 ! ! A22 A(9,10,11) 120.1619 estimate D2E/DX2 ! ! A23 A(9,10,16) 117.6871 estimate D2E/DX2 ! ! A24 A(11,10,16) 117.6864 estimate D2E/DX2 ! ! A25 A(1,11,10) 103.3511 estimate D2E/DX2 ! ! A26 A(1,11,14) 102.216 estimate D2E/DX2 ! ! A27 A(1,11,15) 97.3211 estimate D2E/DX2 ! ! A28 A(10,11,14) 118.4071 estimate D2E/DX2 ! ! A29 A(10,11,15) 118.1115 estimate D2E/DX2 ! ! A30 A(14,11,15) 112.7596 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -40.3687 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 163.8798 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 177.6989 estimate D2E/DX2 ! ! D4 D(5,1,2,8) 21.9474 estimate D2E/DX2 ! ! D5 D(11,1,2,3) 65.6234 estimate D2E/DX2 ! ! D6 D(11,1,2,8) -90.1282 estimate D2E/DX2 ! ! D7 D(2,1,11,10) -54.0206 estimate D2E/DX2 ! ! D8 D(2,1,11,14) -177.5015 estimate D2E/DX2 ! ! D9 D(2,1,11,15) 67.2277 estimate D2E/DX2 ! ! D10 D(4,1,11,10) 67.2252 estimate D2E/DX2 ! ! D11 D(4,1,11,14) -56.2557 estimate D2E/DX2 ! ! D12 D(4,1,11,15) -171.5265 estimate D2E/DX2 ! ! D13 D(5,1,11,10) -177.4996 estimate D2E/DX2 ! ! D14 D(5,1,11,14) 59.0195 estimate D2E/DX2 ! ! D15 D(5,1,11,15) -56.2512 estimate D2E/DX2 ! ! D16 D(1,2,3,6) -177.7122 estimate D2E/DX2 ! ! D17 D(1,2,3,7) 40.3391 estimate D2E/DX2 ! ! D18 D(1,2,3,9) -65.6464 estimate D2E/DX2 ! ! D19 D(8,2,3,6) -21.961 estimate D2E/DX2 ! ! D20 D(8,2,3,7) -163.9097 estimate D2E/DX2 ! ! D21 D(8,2,3,9) 90.1048 estimate D2E/DX2 ! ! D22 D(2,3,9,10) 54.0722 estimate D2E/DX2 ! ! D23 D(2,3,9,12) -67.1646 estimate D2E/DX2 ! ! D24 D(2,3,9,13) 177.5554 estimate D2E/DX2 ! ! D25 D(6,3,9,10) 177.5523 estimate D2E/DX2 ! ! D26 D(6,3,9,12) 56.3155 estimate D2E/DX2 ! ! D27 D(6,3,9,13) -58.9645 estimate D2E/DX2 ! ! D28 D(7,3,9,10) -67.1744 estimate D2E/DX2 ! ! D29 D(7,3,9,12) 171.5888 estimate D2E/DX2 ! ! D30 D(7,3,9,13) 56.3088 estimate D2E/DX2 ! ! D31 D(3,9,10,11) -65.6673 estimate D2E/DX2 ! ! D32 D(3,9,10,16) 90.089 estimate D2E/DX2 ! ! D33 D(12,9,10,11) 40.3241 estimate D2E/DX2 ! ! D34 D(12,9,10,16) -163.9196 estimate D2E/DX2 ! ! D35 D(13,9,10,11) -177.7357 estimate D2E/DX2 ! ! D36 D(13,9,10,16) -21.9793 estimate D2E/DX2 ! ! D37 D(9,10,11,1) 65.6426 estimate D2E/DX2 ! ! D38 D(9,10,11,14) 177.7045 estimate D2E/DX2 ! ! D39 D(9,10,11,15) -40.3356 estimate D2E/DX2 ! ! D40 D(16,10,11,1) -90.114 estimate D2E/DX2 ! ! D41 D(16,10,11,14) 21.948 estimate D2E/DX2 ! ! D42 D(16,10,11,15) 163.9079 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959734 -1.218402 0.254147 2 6 0 1.432645 0.000056 -0.263034 3 6 0 0.959664 1.218304 0.254547 4 1 0 0.818539 -1.298149 1.329509 5 1 0 1.316796 -2.144400 -0.193579 6 1 0 1.316766 2.144544 -0.192645 7 1 0 0.817972 1.297600 1.329877 8 1 0 1.825053 0.000224 -1.279785 9 6 0 -0.959618 1.218279 -0.254608 10 6 0 -1.432600 0.000124 0.263213 11 6 0 -0.959873 -1.218299 -0.254206 12 1 0 -0.818102 1.297186 -1.329987 13 1 0 -1.316716 2.144627 0.192350 14 1 0 -1.316785 -2.144402 0.193413 15 1 0 -0.818465 -1.297928 -1.329544 16 1 0 -1.824769 0.000326 1.280038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405618 0.000000 3 C 2.436707 1.405607 0.000000 4 H 1.087520 2.144448 2.740073 0.000000 5 H 1.088771 2.148707 3.411179 1.812235 0.000000 6 H 3.411232 2.148770 1.088771 3.797015 4.288945 7 H 2.739993 2.144484 1.087520 2.595749 3.796987 8 H 2.141676 1.089847 2.141680 3.083384 2.457149 9 C 3.143272 2.684597 1.985669 3.464633 4.061206 10 C 2.684800 2.913171 2.684579 2.808936 3.516649 11 C 1.985779 2.684886 3.143324 2.382704 2.458569 12 H 3.463866 2.808344 2.382734 4.060453 4.206391 13 H 4.061528 3.516467 2.458423 4.207749 5.047780 14 H 2.458395 3.516591 4.061250 2.562512 2.661862 15 H 2.382518 2.808861 3.464464 3.122554 2.562473 16 H 3.207991 3.604416 3.207517 2.945430 4.079316 6 7 8 9 10 6 H 0.000000 7 H 1.812232 0.000000 8 H 2.457304 3.083462 0.000000 9 C 2.458400 2.382585 3.207653 0.000000 10 C 3.516441 2.808254 3.604601 1.405614 0.000000 11 C 4.061476 3.464073 3.208181 2.436578 1.405613 12 H 2.563050 3.122758 2.944639 1.087517 2.144356 13 H 2.661474 2.562872 4.078769 1.088766 2.148801 14 H 5.047741 4.206675 4.079323 3.411146 2.148785 15 H 4.207418 4.060445 2.945481 2.739837 2.144522 16 H 4.078689 2.944398 4.458014 2.141736 1.089829 11 12 13 14 15 11 C 0.000000 12 H 2.739538 0.000000 13 H 3.411161 1.812259 0.000000 14 H 1.088768 3.796572 4.289030 0.000000 15 H 1.087515 2.595114 3.796788 1.812247 0.000000 16 H 2.141727 3.083416 2.457481 2.457368 3.083509 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 -0.959734 1.218403 0.254147 2 6 0 -1.432645 -0.000056 -0.263034 3 6 0 -0.959664 -1.218304 0.254547 4 1 0 -0.818539 1.298149 1.329509 5 1 0 -1.316796 2.144400 -0.193579 6 1 0 -1.316766 -2.144544 -0.192645 7 1 0 -0.817972 -1.297600 1.329877 8 1 0 -1.825053 -0.000224 -1.279785 9 6 0 0.959618 -1.218279 -0.254608 10 6 0 1.432600 -0.000124 0.263213 11 6 0 0.959873 1.218299 -0.254206 12 1 0 0.818102 -1.297186 -1.329987 13 1 0 1.316716 -2.144627 0.192350 14 1 0 1.316785 2.144402 0.193413 15 1 0 0.818465 1.297928 -1.329544 16 1 0 1.824769 -0.000326 1.280038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5161729 4.0359783 2.4477793 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3353961262 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= 140 RedAO= T EigKep= 4.09D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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) = -234.572014781 A.U. after 12 cycles NFock= 12 Conv=0.65D-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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18658 -10.18657 -10.18656 -10.18655 -10.16980 Alpha occ. eigenvalues -- -10.16979 -0.80607 -0.74929 -0.69816 -0.63032 Alpha occ. eigenvalues -- -0.55509 -0.54087 -0.46910 -0.44908 -0.43137 Alpha occ. eigenvalues -- -0.40091 -0.37110 -0.36310 -0.35621 -0.34809 Alpha occ. eigenvalues -- -0.33417 -0.26138 -0.19579 Alpha virt. eigenvalues -- -0.00969 0.05766 0.10959 0.11192 0.13052 Alpha virt. eigenvalues -- 0.14421 0.15060 0.15432 0.18928 0.19164 Alpha virt. eigenvalues -- 0.19827 0.19962 0.22318 0.30325 0.31555 Alpha virt. eigenvalues -- 0.35236 0.35252 0.50043 0.50235 0.50677 Alpha virt. eigenvalues -- 0.52050 0.57292 0.57345 0.60590 0.61438 Alpha virt. eigenvalues -- 0.63095 0.64696 0.66810 0.73087 0.74113 Alpha virt. eigenvalues -- 0.78513 0.78838 0.79635 0.81589 0.83559 Alpha virt. eigenvalues -- 0.84173 0.85791 0.88783 0.91690 0.92527 Alpha virt. eigenvalues -- 0.92590 0.94719 0.95464 1.03772 1.13478 Alpha virt. eigenvalues -- 1.15636 1.19490 1.21372 1.34348 1.35157 Alpha virt. eigenvalues -- 1.35794 1.44440 1.46295 1.49901 1.53354 Alpha virt. eigenvalues -- 1.57572 1.60491 1.67571 1.73605 1.74384 Alpha virt. eigenvalues -- 1.80538 1.88876 1.93767 1.94366 1.97354 Alpha virt. eigenvalues -- 2.00001 2.03784 2.04698 2.08159 2.11925 Alpha virt. eigenvalues -- 2.14499 2.15700 2.18080 2.21810 2.22381 Alpha virt. eigenvalues -- 2.22779 2.31819 2.33379 2.35155 2.35553 Alpha virt. eigenvalues -- 2.39549 2.42454 2.43671 2.46039 2.48487 Alpha virt. eigenvalues -- 2.50017 2.55628 2.56517 2.58844 2.59106 Alpha virt. eigenvalues -- 2.60591 2.64152 2.66014 2.82969 2.84382 Alpha virt. eigenvalues -- 2.85059 2.86633 2.88195 2.89863 3.01496 Alpha virt. eigenvalues -- 3.05059 3.21546 3.26880 3.31456 3.32230 Alpha virt. eigenvalues -- 3.41619 3.42446 3.47995 3.50894 3.63660 Alpha virt. eigenvalues -- 3.64692 4.22444 4.36562 4.42649 4.61665 Alpha virt. eigenvalues -- 4.63972 4.69126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.987768 0.548251 -0.050996 0.386602 0.369345 0.005425 2 C 0.548251 4.799498 0.548229 -0.033499 -0.027666 -0.027658 3 C -0.050996 0.548229 4.987722 -0.008665 0.005426 0.369342 4 H 0.386602 -0.033499 -0.008665 0.605632 -0.043034 -0.000110 5 H 0.369345 -0.027666 0.005426 -0.043034 0.611729 -0.000221 6 H 0.005425 -0.027658 0.369342 -0.000110 -0.000221 0.611710 7 H -0.008664 -0.033503 0.386601 0.004826 -0.000110 -0.043032 8 H -0.051806 0.388661 -0.051800 0.005763 -0.008014 -0.008010 9 C -0.021811 -0.039015 0.147053 -0.000290 0.000612 -0.009297 10 C -0.039010 -0.051557 -0.039013 -0.007554 0.002043 0.002042 11 C 0.147019 -0.039006 -0.021808 -0.022218 -0.009292 0.000612 12 H -0.000290 -0.007555 -0.022219 0.000074 -0.000044 -0.002419 13 H 0.000612 0.002042 -0.009302 -0.000044 -0.000001 -0.000858 14 H -0.009298 0.002042 0.000612 -0.002425 -0.000854 -0.000001 15 H -0.022221 -0.007552 -0.000290 0.002431 -0.002424 -0.000044 16 H -0.001226 -0.000482 -0.001232 0.001590 -0.000049 -0.000049 7 8 9 10 11 12 1 C -0.008664 -0.051806 -0.021811 -0.039010 0.147019 -0.000290 2 C -0.033503 0.388661 -0.039015 -0.051557 -0.039006 -0.007555 3 C 0.386601 -0.051800 0.147053 -0.039013 -0.021808 -0.022219 4 H 0.004826 0.005763 -0.000290 -0.007554 -0.022218 0.000074 5 H -0.000110 -0.008014 0.000612 0.002043 -0.009292 -0.000044 6 H -0.043032 -0.008010 -0.009297 0.002042 0.000612 -0.002419 7 H 0.605649 0.005763 -0.022232 -0.007561 -0.000290 0.002432 8 H 0.005763 0.645672 -0.001232 -0.000482 -0.001224 0.001594 9 C -0.022232 -0.001232 4.987755 0.548218 -0.050988 0.386600 10 C -0.007561 -0.000482 0.548218 4.799485 0.548257 -0.033509 11 C -0.000290 -0.001224 -0.050988 0.548257 4.987698 -0.008672 12 H 0.002432 0.001594 0.386600 -0.033509 -0.008672 0.605636 13 H -0.002420 -0.000049 0.369345 -0.027659 0.005425 -0.043024 14 H -0.000044 -0.000049 0.005425 -0.027663 0.369350 -0.000110 15 H 0.000074 0.001590 -0.008671 -0.033491 0.386604 0.004830 16 H 0.001594 0.000029 -0.051803 0.388664 -0.051795 0.005763 13 14 15 16 1 C 0.000612 -0.009298 -0.022221 -0.001226 2 C 0.002042 0.002042 -0.007552 -0.000482 3 C -0.009302 0.000612 -0.000290 -0.001232 4 H -0.000044 -0.002425 0.002431 0.001590 5 H -0.000001 -0.000854 -0.002424 -0.000049 6 H -0.000858 -0.000001 -0.000044 -0.000049 7 H -0.002420 -0.000044 0.000074 0.001594 8 H -0.000049 -0.000049 0.001590 0.000029 9 C 0.369345 0.005425 -0.008671 -0.051803 10 C -0.027659 -0.027663 -0.033491 0.388664 11 C 0.005425 0.369350 0.386604 -0.051795 12 H -0.043024 -0.000110 0.004830 0.005763 13 H 0.611700 -0.000222 -0.000110 -0.008004 14 H -0.000222 0.611711 -0.043033 -0.008008 15 H -0.000110 -0.043033 0.605616 0.005761 16 H -0.008004 -0.008008 0.005761 0.645640 Mulliken charges: 1 1 C -0.239702 2 C -0.021231 3 C -0.239658 4 H 0.110921 5 H 0.102555 6 H 0.102568 7 H 0.110915 8 H 0.073598 9 C -0.239671 10 C -0.021209 11 C -0.239673 12 H 0.110914 13 H 0.102570 14 H 0.102566 15 H 0.110929 16 H 0.073607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026226 2 C 0.052367 3 C -0.026174 9 C -0.026186 10 C 0.052398 11 C -0.026178 Electronic spatial extent (au): = 572.8603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0003 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2602 YY= -35.5128 ZZ= -36.4064 XY= -0.0001 XZ= 1.6251 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2004 YY= 2.5470 ZZ= 1.6534 XY= -0.0001 XZ= 1.6251 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -0.0025 ZZZ= 0.0004 XYY= 0.0006 XXY= -0.0017 XXZ= -0.0006 XZZ= 0.0008 YZZ= 0.0018 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.1060 YYYY= -319.8159 ZZZZ= -91.7611 XXXY= -0.0009 XXXZ= 9.9769 YYYX= -0.0004 YYYZ= -0.0011 ZZZX= 1.3749 ZZZY= -0.0007 XXYY= -111.7760 XXZZ= -73.6809 YYZZ= -70.7722 XXYZ= 0.0006 YYXZ= 3.2441 ZZXY= -0.0004 N-N= 2.303353961262D+02 E-N=-1.002864219217D+03 KE= 2.322229871876D+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 0.000036559 0.000027368 0.000002531 2 6 -0.000005560 -0.000018471 0.000006021 3 6 -0.000002032 -0.000001877 -0.000012944 4 1 -0.000013068 0.000000069 0.000001118 5 1 -0.000011406 -0.000002733 -0.000001649 6 1 -0.000004189 -0.000002021 -0.000004688 7 1 0.000002475 -0.000002329 0.000001849 8 1 -0.000005669 0.000003599 0.000005309 9 6 -0.000012734 -0.000018179 0.000018801 10 6 0.000007469 -0.000015487 -0.000050905 11 6 0.000002052 0.000010094 0.000031081 12 1 0.000004980 0.000010558 -0.000002588 13 1 0.000010799 0.000001571 0.000008446 14 1 0.000001844 0.000000750 0.000001414 15 1 -0.000009662 0.000007777 -0.000003927 16 1 -0.000001860 -0.000000688 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050905 RMS 0.000013258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032099 RMS 0.000006427 Search for a local minimum. Step number 1 out of a maximum of 98 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 --- 0.00753 0.01527 0.02103 0.02191 0.03264 Eigenvalues --- 0.04169 0.04421 0.05755 0.05763 0.06154 Eigenvalues --- 0.06717 0.06849 0.06937 0.06981 0.08011 Eigenvalues --- 0.08024 0.08034 0.08047 0.08428 0.09136 Eigenvalues --- 0.09415 0.10979 0.11694 0.14376 0.14604 Eigenvalues --- 0.14727 0.17058 0.22093 0.34830 0.34832 Eigenvalues --- 0.34955 0.34955 0.34955 0.34956 0.35101 Eigenvalues --- 0.35101 0.35101 0.35101 0.40994 0.42234 Eigenvalues --- 0.44702 0.44703 RFO step: Lambda=-4.50209238D-08 EMin= 7.52618620D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019346 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65623 -0.00002 0.00000 -0.00006 -0.00006 2.65617 R2 2.05511 0.00000 0.00000 0.00001 0.00001 2.05512 R3 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R4 3.75258 0.00000 0.00000 -0.00001 -0.00001 3.75257 R5 2.65621 -0.00001 0.00000 -0.00002 -0.00002 2.65619 R6 2.05951 -0.00001 0.00000 -0.00002 -0.00002 2.05949 R7 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R8 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R9 3.75237 -0.00001 0.00000 -0.00003 -0.00003 3.75234 R10 2.65623 -0.00002 0.00000 -0.00002 -0.00002 2.65621 R11 2.05511 0.00000 0.00000 0.00001 0.00001 2.05512 R12 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 R13 2.65622 -0.00003 0.00000 -0.00007 -0.00007 2.65615 R14 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R15 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 R16 2.05511 0.00000 0.00000 0.00001 0.00001 2.05511 A1 2.06130 0.00000 0.00000 0.00006 0.00006 2.06136 A2 2.06646 0.00000 0.00000 0.00006 0.00006 2.06652 A3 1.80390 0.00000 0.00000 -0.00006 -0.00006 1.80384 A4 1.96799 0.00000 0.00000 0.00003 0.00003 1.96803 A5 1.69878 -0.00001 0.00000 -0.00006 -0.00006 1.69871 A6 1.78421 -0.00001 0.00000 -0.00012 -0.00012 1.78409 A7 2.09741 -0.00001 0.00000 -0.00002 -0.00002 2.09739 A8 2.05390 0.00001 0.00000 0.00002 0.00002 2.05392 A9 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05392 A10 2.06658 0.00000 0.00000 -0.00001 -0.00001 2.06657 A11 2.06137 -0.00001 0.00000 -0.00004 -0.00004 2.06134 A12 1.80371 0.00000 0.00000 0.00008 0.00008 1.80379 A13 1.96799 0.00000 0.00000 0.00002 0.00002 1.96801 A14 1.78413 -0.00001 0.00000 -0.00005 -0.00005 1.78408 A15 1.69875 0.00000 0.00000 0.00000 0.00000 1.69876 A16 1.80369 0.00000 0.00000 0.00010 0.00010 1.80379 A17 1.69892 -0.00001 0.00000 -0.00010 -0.00010 1.69883 A18 1.78416 -0.00001 0.00000 -0.00010 -0.00010 1.78406 A19 2.06116 0.00000 0.00000 0.00008 0.00008 2.06125 A20 2.06662 0.00000 0.00000 -0.00002 -0.00002 2.06661 A21 1.96804 0.00000 0.00000 -0.00001 -0.00001 1.96803 A22 2.09722 0.00001 0.00000 0.00011 0.00011 2.09733 A23 2.05403 -0.00001 0.00000 -0.00007 -0.00007 2.05396 A24 2.05402 -0.00001 0.00000 -0.00010 -0.00010 2.05392 A25 1.80382 0.00000 0.00000 0.00001 0.00001 1.80383 A26 1.78401 0.00000 0.00000 -0.00001 -0.00001 1.78399 A27 1.69857 0.00001 0.00000 0.00009 0.00009 1.69866 A28 2.06659 0.00000 0.00000 0.00000 0.00000 2.06660 A29 2.06143 -0.00001 0.00000 -0.00008 -0.00008 2.06135 A30 1.96803 0.00000 0.00000 0.00003 0.00003 1.96805 D1 -0.70457 0.00001 0.00000 0.00024 0.00024 -0.70433 D2 2.86024 0.00001 0.00000 0.00028 0.00028 2.86052 D3 3.10143 -0.00001 0.00000 -0.00002 -0.00002 3.10141 D4 0.38305 -0.00001 0.00000 0.00002 0.00002 0.38308 D5 1.14534 0.00000 0.00000 0.00015 0.00015 1.14549 D6 -1.57303 0.00000 0.00000 0.00019 0.00019 -1.57285 D7 -0.94284 0.00000 0.00000 -0.00019 -0.00019 -0.94303 D8 -3.09799 0.00000 0.00000 -0.00019 -0.00019 -3.09818 D9 1.17335 -0.00001 0.00000 -0.00024 -0.00024 1.17311 D10 1.17330 0.00000 0.00000 -0.00016 -0.00016 1.17314 D11 -0.98185 0.00000 0.00000 -0.00016 -0.00016 -0.98201 D12 -2.99370 0.00000 0.00000 -0.00021 -0.00021 -2.99392 D13 -3.09795 0.00000 0.00000 -0.00018 -0.00018 -3.09813 D14 1.03008 0.00000 0.00000 -0.00018 -0.00018 1.02991 D15 -0.98177 -0.00001 0.00000 -0.00023 -0.00023 -0.98200 D16 -3.10166 0.00000 0.00000 0.00008 0.00008 -3.10158 D17 0.70405 0.00000 0.00000 0.00011 0.00011 0.70416 D18 -1.14575 0.00000 0.00000 0.00007 0.00007 -1.14567 D19 -0.38329 0.00000 0.00000 0.00005 0.00005 -0.38325 D20 -2.86076 0.00000 0.00000 0.00008 0.00008 -2.86069 D21 1.57263 0.00000 0.00000 0.00004 0.00004 1.57266 D22 0.94374 -0.00001 0.00000 -0.00035 -0.00035 0.94339 D23 -1.17224 -0.00001 0.00000 -0.00043 -0.00043 -1.17267 D24 3.09893 0.00000 0.00000 -0.00036 -0.00036 3.09856 D25 3.09887 0.00000 0.00000 -0.00034 -0.00034 3.09853 D26 0.98289 -0.00001 0.00000 -0.00043 -0.00043 0.98246 D27 -1.02912 0.00000 0.00000 -0.00036 -0.00036 -1.02949 D28 -1.17241 0.00000 0.00000 -0.00033 -0.00033 -1.17275 D29 2.99479 0.00000 0.00000 -0.00042 -0.00042 2.99437 D30 0.98277 0.00000 0.00000 -0.00035 -0.00035 0.98242 D31 -1.14611 0.00001 0.00000 0.00033 0.00033 -1.14578 D32 1.57235 0.00000 0.00000 0.00016 0.00016 1.57251 D33 0.70379 0.00000 0.00000 0.00031 0.00031 0.70410 D34 -2.86094 0.00000 0.00000 0.00014 0.00014 -2.86080 D35 -3.10207 0.00001 0.00000 0.00039 0.00039 -3.10168 D36 -0.38361 0.00001 0.00000 0.00022 0.00022 -0.38339 D37 1.14568 -0.00001 0.00000 -0.00009 -0.00009 1.14559 D38 3.10153 -0.00001 0.00000 -0.00010 -0.00010 3.10143 D39 -0.70399 -0.00001 0.00000 -0.00017 -0.00017 -0.70416 D40 -1.57279 0.00000 0.00000 0.00008 0.00008 -1.57271 D41 0.38306 0.00000 0.00000 0.00007 0.00007 0.38313 D42 2.86073 0.00000 0.00000 0.00000 0.00000 2.86073 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000791 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-2.251256D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4056 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0888 -DE/DX = 0.0 ! ! R4 R(1,11) 1.9858 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4056 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0898 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0888 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0875 -DE/DX = 0.0 ! ! R9 R(3,9) 1.9857 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4056 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0875 -DE/DX = 0.0 ! ! R12 R(9,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4056 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0888 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1039 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.3993 -DE/DX = 0.0 ! ! A3 A(2,1,11) 103.3557 -DE/DX = 0.0 ! ! A4 A(4,1,5) 112.7578 -DE/DX = 0.0 ! ! A5 A(4,1,11) 97.3328 -DE/DX = 0.0 ! ! A6 A(5,1,11) 102.2275 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.1726 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.68 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.6814 -DE/DX = 0.0 ! ! A10 A(2,3,6) 118.406 -DE/DX = 0.0 ! ! A11 A(2,3,7) 118.108 -DE/DX = 0.0 ! ! A12 A(2,3,9) 103.3451 -DE/DX = 0.0 ! ! A13 A(6,3,7) 112.7574 -DE/DX = 0.0 ! ! A14 A(6,3,9) 102.2228 -DE/DX = 0.0 ! ! A15 A(7,3,9) 97.3314 -DE/DX = 0.0 ! ! A16 A(3,9,10) 103.3438 -DE/DX = 0.0 ! ! A17 A(3,9,12) 97.341 -DE/DX = 0.0 ! ! A18 A(3,9,13) 102.2246 -DE/DX = 0.0 ! ! A19 A(10,9,12) 118.096 -DE/DX = 0.0 ! ! A20 A(10,9,13) 118.4086 -DE/DX = 0.0 ! ! A21 A(12,9,13) 112.7607 -DE/DX = 0.0 ! ! A22 A(9,10,11) 120.1619 -DE/DX = 0.0 ! ! A23 A(9,10,16) 117.6871 -DE/DX = 0.0 ! ! A24 A(11,10,16) 117.6864 -DE/DX = 0.0 ! ! A25 A(1,11,10) 103.3511 -DE/DX = 0.0 ! ! A26 A(1,11,14) 102.216 -DE/DX = 0.0 ! ! A27 A(1,11,15) 97.3211 -DE/DX = 0.0 ! ! A28 A(10,11,14) 118.4071 -DE/DX = 0.0 ! ! A29 A(10,11,15) 118.1115 -DE/DX = 0.0 ! ! A30 A(14,11,15) 112.7596 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -40.3687 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 163.8798 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 177.6989 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 21.9474 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 65.6234 -DE/DX = 0.0 ! ! D6 D(11,1,2,8) -90.1282 -DE/DX = 0.0 ! ! D7 D(2,1,11,10) -54.0206 -DE/DX = 0.0 ! ! D8 D(2,1,11,14) -177.5015 -DE/DX = 0.0 ! ! D9 D(2,1,11,15) 67.2277 -DE/DX = 0.0 ! ! D10 D(4,1,11,10) 67.2252 -DE/DX = 0.0 ! ! D11 D(4,1,11,14) -56.2557 -DE/DX = 0.0 ! ! D12 D(4,1,11,15) -171.5265 -DE/DX = 0.0 ! ! D13 D(5,1,11,10) -177.4996 -DE/DX = 0.0 ! ! D14 D(5,1,11,14) 59.0195 -DE/DX = 0.0 ! ! D15 D(5,1,11,15) -56.2512 -DE/DX = 0.0 ! ! D16 D(1,2,3,6) -177.7122 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 40.3391 -DE/DX = 0.0 ! ! D18 D(1,2,3,9) -65.6464 -DE/DX = 0.0 ! ! D19 D(8,2,3,6) -21.961 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) -163.9097 -DE/DX = 0.0 ! ! D21 D(8,2,3,9) 90.1048 -DE/DX = 0.0 ! ! D22 D(2,3,9,10) 54.0722 -DE/DX = 0.0 ! ! D23 D(2,3,9,12) -67.1646 -DE/DX = 0.0 ! ! D24 D(2,3,9,13) 177.5554 -DE/DX = 0.0 ! ! D25 D(6,3,9,10) 177.5523 -DE/DX = 0.0 ! ! D26 D(6,3,9,12) 56.3155 -DE/DX = 0.0 ! ! D27 D(6,3,9,13) -58.9645 -DE/DX = 0.0 ! ! D28 D(7,3,9,10) -67.1744 -DE/DX = 0.0 ! ! D29 D(7,3,9,12) 171.5888 -DE/DX = 0.0 ! ! D30 D(7,3,9,13) 56.3088 -DE/DX = 0.0 ! ! D31 D(3,9,10,11) -65.6673 -DE/DX = 0.0 ! ! D32 D(3,9,10,16) 90.089 -DE/DX = 0.0 ! ! D33 D(12,9,10,11) 40.3241 -DE/DX = 0.0 ! ! D34 D(12,9,10,16) -163.9196 -DE/DX = 0.0 ! ! D35 D(13,9,10,11) -177.7357 -DE/DX = 0.0 ! ! D36 D(13,9,10,16) -21.9793 -DE/DX = 0.0 ! ! D37 D(9,10,11,1) 65.6426 -DE/DX = 0.0 ! ! D38 D(9,10,11,14) 177.7045 -DE/DX = 0.0 ! ! D39 D(9,10,11,15) -40.3356 -DE/DX = 0.0 ! ! D40 D(16,10,11,1) -90.114 -DE/DX = 0.0 ! ! D41 D(16,10,11,14) 21.948 -DE/DX = 0.0 ! ! D42 D(16,10,11,15) 163.9079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959734 -1.218402 0.254147 2 6 0 1.432645 0.000056 -0.263034 3 6 0 0.959664 1.218304 0.254547 4 1 0 0.818539 -1.298149 1.329509 5 1 0 1.316796 -2.144400 -0.193579 6 1 0 1.316766 2.144544 -0.192645 7 1 0 0.817972 1.297600 1.329877 8 1 0 1.825053 0.000224 -1.279785 9 6 0 -0.959618 1.218279 -0.254608 10 6 0 -1.432600 0.000124 0.263213 11 6 0 -0.959873 -1.218299 -0.254206 12 1 0 -0.818102 1.297186 -1.329987 13 1 0 -1.316716 2.144627 0.192350 14 1 0 -1.316785 -2.144402 0.193413 15 1 0 -0.818465 -1.297928 -1.329544 16 1 0 -1.824769 0.000326 1.280038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405618 0.000000 3 C 2.436707 1.405607 0.000000 4 H 1.087520 2.144448 2.740073 0.000000 5 H 1.088771 2.148707 3.411179 1.812235 0.000000 6 H 3.411232 2.148770 1.088771 3.797015 4.288945 7 H 2.739993 2.144484 1.087520 2.595749 3.796987 8 H 2.141676 1.089847 2.141680 3.083384 2.457149 9 C 3.143272 2.684597 1.985669 3.464633 4.061206 10 C 2.684800 2.913171 2.684579 2.808936 3.516649 11 C 1.985779 2.684886 3.143324 2.382704 2.458569 12 H 3.463866 2.808344 2.382734 4.060453 4.206391 13 H 4.061528 3.516467 2.458423 4.207749 5.047780 14 H 2.458395 3.516591 4.061250 2.562512 2.661862 15 H 2.382518 2.808861 3.464464 3.122554 2.562473 16 H 3.207991 3.604416 3.207517 2.945430 4.079316 6 7 8 9 10 6 H 0.000000 7 H 1.812232 0.000000 8 H 2.457304 3.083462 0.000000 9 C 2.458400 2.382585 3.207653 0.000000 10 C 3.516441 2.808254 3.604601 1.405614 0.000000 11 C 4.061476 3.464073 3.208181 2.436578 1.405613 12 H 2.563050 3.122758 2.944639 1.087517 2.144356 13 H 2.661474 2.562872 4.078769 1.088766 2.148801 14 H 5.047741 4.206675 4.079323 3.411146 2.148785 15 H 4.207418 4.060445 2.945481 2.739837 2.144522 16 H 4.078689 2.944398 4.458014 2.141736 1.089829 11 12 13 14 15 11 C 0.000000 12 H 2.739538 0.000000 13 H 3.411161 1.812259 0.000000 14 H 1.088768 3.796572 4.289030 0.000000 15 H 1.087515 2.595114 3.796788 1.812247 0.000000 16 H 2.141727 3.083416 2.457481 2.457368 3.083509 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 -0.959734 1.218403 0.254147 2 6 0 -1.432645 -0.000056 -0.263034 3 6 0 -0.959664 -1.218304 0.254547 4 1 0 -0.818539 1.298149 1.329509 5 1 0 -1.316796 2.144400 -0.193579 6 1 0 -1.316766 -2.144544 -0.192645 7 1 0 -0.817972 -1.297600 1.329877 8 1 0 -1.825053 -0.000224 -1.279785 9 6 0 0.959618 -1.218279 -0.254608 10 6 0 1.432600 -0.000124 0.263213 11 6 0 0.959873 1.218299 -0.254206 12 1 0 0.818102 -1.297186 -1.329987 13 1 0 1.316716 -2.144627 0.192350 14 1 0 1.316785 2.144402 0.193413 15 1 0 0.818465 1.297928 -1.329544 16 1 0 1.824769 -0.000326 1.280038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5161729 4.0359783 2.4477793 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RB3LYP|6-31G(d,p)|C6H10|CAH12|16-N ov-2015|0||# opt freq rb3lyp/6-31g(d,p) geom=(connectivity) genchk||Ti tle Card Required||0,1|C,0.95973438,-1.21840248,0.25414717|C,1.4326449 4,0.00005631,-0.26303438|C,0.95966357,1.21830447,0.2545468|H,0.8185388 8,-1.29814907,1.32950916|H,1.3167957,-2.1444004,-0.19357859|H,1.316765 69,2.1445444,-0.19264493|H,0.81797173,1.29760019,1.32987746|H,1.825053 01,0.00022379,-1.27978509|C,-0.95961822,1.21827881,-0.25460802|C,-1.43 259968,0.00012389,0.26321339|C,-0.95987316,-1.21829891,-0.25420623|H,- 0.8181023,1.29718574,-1.32998702|H,-1.31671561,2.14462708,0.19234966|H ,-1.31678476,-2.14440238,0.19341324|H,-0.81846466,-1.29792782,-1.32954 395|H,-1.82476868,0.00032589,1.28003762||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-234.5720148|RMSD=6.523e-009|RMSF=1.326e-005|Dipole=-0.000078 1,0.0001005,-0.0000207|Quadrupole=-3.1228814,1.893649,1.2292324,-0.000 0786,-1.2082074,0.0002244|PG=C01 [X(C6H10)]||@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 16 15:09:22 2015. 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=-5,116=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: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\re-optimisedchair.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.95973438,-1.21840248,0.25414717 C,0,1.43264494,0.00005631,-0.26303438 C,0,0.95966357,1.21830447,0.2545468 H,0,0.81853888,-1.29814907,1.32950916 H,0,1.3167957,-2.1444004,-0.19357859 H,0,1.31676569,2.1445444,-0.19264493 H,0,0.81797173,1.29760019,1.32987746 H,0,1.82505301,0.00022379,-1.27978509 C,0,-0.95961822,1.21827881,-0.25460802 C,0,-1.43259968,0.00012389,0.26321339 C,0,-0.95987316,-1.21829891,-0.25420623 H,0,-0.8181023,1.29718574,-1.32998702 H,0,-1.31671561,2.14462708,0.19234966 H,0,-1.31678476,-2.14440238,0.19341324 H,0,-0.81846466,-1.29792782,-1.32954395 H,0,-1.82476868,0.00032589,1.28003762 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4056 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0875 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.9858 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4056 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0898 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0888 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.9857 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4056 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0875 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.4056 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0875 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1039 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.3993 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 103.3557 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 112.7578 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 97.3328 calculate D2E/DX2 analytically ! ! A6 A(5,1,11) 102.2275 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.1726 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.68 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.6814 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 118.406 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 118.108 calculate D2E/DX2 analytically ! ! A12 A(2,3,9) 103.3451 calculate D2E/DX2 analytically ! ! A13 A(6,3,7) 112.7574 calculate D2E/DX2 analytically ! ! A14 A(6,3,9) 102.2228 calculate D2E/DX2 analytically ! ! A15 A(7,3,9) 97.3314 calculate D2E/DX2 analytically ! ! A16 A(3,9,10) 103.3438 calculate D2E/DX2 analytically ! ! A17 A(3,9,12) 97.341 calculate D2E/DX2 analytically ! ! A18 A(3,9,13) 102.2246 calculate D2E/DX2 analytically ! ! A19 A(10,9,12) 118.096 calculate D2E/DX2 analytically ! ! A20 A(10,9,13) 118.4086 calculate D2E/DX2 analytically ! ! A21 A(12,9,13) 112.7607 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 120.1619 calculate D2E/DX2 analytically ! ! A23 A(9,10,16) 117.6871 calculate D2E/DX2 analytically ! ! A24 A(11,10,16) 117.6864 calculate D2E/DX2 analytically ! ! A25 A(1,11,10) 103.3511 calculate D2E/DX2 analytically ! ! A26 A(1,11,14) 102.216 calculate D2E/DX2 analytically ! ! A27 A(1,11,15) 97.3211 calculate D2E/DX2 analytically ! ! A28 A(10,11,14) 118.4071 calculate D2E/DX2 analytically ! ! A29 A(10,11,15) 118.1115 calculate D2E/DX2 analytically ! ! A30 A(14,11,15) 112.7596 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -40.3687 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 163.8798 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 177.6989 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 21.9474 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) 65.6234 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,8) -90.1282 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,10) -54.0206 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,14) -177.5015 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,15) 67.2277 calculate D2E/DX2 analytically ! ! D10 D(4,1,11,10) 67.2252 calculate D2E/DX2 analytically ! ! D11 D(4,1,11,14) -56.2557 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,15) -171.5265 calculate D2E/DX2 analytically ! ! D13 D(5,1,11,10) -177.4996 calculate D2E/DX2 analytically ! ! D14 D(5,1,11,14) 59.0195 calculate D2E/DX2 analytically ! ! D15 D(5,1,11,15) -56.2512 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,6) -177.7122 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 40.3391 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,9) -65.6464 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,6) -21.961 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,7) -163.9097 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,9) 90.1048 calculate D2E/DX2 analytically ! ! D22 D(2,3,9,10) 54.0722 calculate D2E/DX2 analytically ! ! D23 D(2,3,9,12) -67.1646 calculate D2E/DX2 analytically ! ! D24 D(2,3,9,13) 177.5554 calculate D2E/DX2 analytically ! ! D25 D(6,3,9,10) 177.5523 calculate D2E/DX2 analytically ! ! D26 D(6,3,9,12) 56.3155 calculate D2E/DX2 analytically ! ! D27 D(6,3,9,13) -58.9645 calculate D2E/DX2 analytically ! ! D28 D(7,3,9,10) -67.1744 calculate D2E/DX2 analytically ! ! D29 D(7,3,9,12) 171.5888 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,13) 56.3088 calculate D2E/DX2 analytically ! ! D31 D(3,9,10,11) -65.6673 calculate D2E/DX2 analytically ! ! D32 D(3,9,10,16) 90.089 calculate D2E/DX2 analytically ! ! D33 D(12,9,10,11) 40.3241 calculate D2E/DX2 analytically ! ! D34 D(12,9,10,16) -163.9196 calculate D2E/DX2 analytically ! ! D35 D(13,9,10,11) -177.7357 calculate D2E/DX2 analytically ! ! D36 D(13,9,10,16) -21.9793 calculate D2E/DX2 analytically ! ! D37 D(9,10,11,1) 65.6426 calculate D2E/DX2 analytically ! ! D38 D(9,10,11,14) 177.7045 calculate D2E/DX2 analytically ! ! D39 D(9,10,11,15) -40.3356 calculate D2E/DX2 analytically ! ! D40 D(16,10,11,1) -90.114 calculate D2E/DX2 analytically ! ! D41 D(16,10,11,14) 21.948 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,15) 163.9079 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 0.959734 -1.218402 0.254147 2 6 0 1.432645 0.000056 -0.263034 3 6 0 0.959664 1.218304 0.254547 4 1 0 0.818539 -1.298149 1.329509 5 1 0 1.316796 -2.144400 -0.193579 6 1 0 1.316766 2.144544 -0.192645 7 1 0 0.817972 1.297600 1.329877 8 1 0 1.825053 0.000224 -1.279785 9 6 0 -0.959618 1.218279 -0.254608 10 6 0 -1.432600 0.000124 0.263213 11 6 0 -0.959873 -1.218299 -0.254206 12 1 0 -0.818102 1.297186 -1.329987 13 1 0 -1.316716 2.144627 0.192350 14 1 0 -1.316785 -2.144402 0.193413 15 1 0 -0.818465 -1.297928 -1.329544 16 1 0 -1.824769 0.000326 1.280038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405618 0.000000 3 C 2.436707 1.405607 0.000000 4 H 1.087520 2.144448 2.740073 0.000000 5 H 1.088771 2.148707 3.411179 1.812235 0.000000 6 H 3.411232 2.148770 1.088771 3.797015 4.288945 7 H 2.739993 2.144484 1.087520 2.595749 3.796987 8 H 2.141676 1.089847 2.141680 3.083384 2.457149 9 C 3.143272 2.684597 1.985669 3.464633 4.061206 10 C 2.684800 2.913171 2.684579 2.808936 3.516649 11 C 1.985779 2.684886 3.143324 2.382704 2.458569 12 H 3.463866 2.808344 2.382734 4.060453 4.206391 13 H 4.061528 3.516467 2.458423 4.207749 5.047780 14 H 2.458395 3.516591 4.061250 2.562512 2.661862 15 H 2.382518 2.808861 3.464464 3.122554 2.562473 16 H 3.207991 3.604416 3.207517 2.945430 4.079316 6 7 8 9 10 6 H 0.000000 7 H 1.812232 0.000000 8 H 2.457304 3.083462 0.000000 9 C 2.458400 2.382585 3.207653 0.000000 10 C 3.516441 2.808254 3.604601 1.405614 0.000000 11 C 4.061476 3.464073 3.208181 2.436578 1.405613 12 H 2.563050 3.122758 2.944639 1.087517 2.144356 13 H 2.661474 2.562872 4.078769 1.088766 2.148801 14 H 5.047741 4.206675 4.079323 3.411146 2.148785 15 H 4.207418 4.060445 2.945481 2.739837 2.144522 16 H 4.078689 2.944398 4.458014 2.141736 1.089829 11 12 13 14 15 11 C 0.000000 12 H 2.739538 0.000000 13 H 3.411161 1.812259 0.000000 14 H 1.088768 3.796572 4.289030 0.000000 15 H 1.087515 2.595114 3.796788 1.812247 0.000000 16 H 2.141727 3.083416 2.457481 2.457368 3.083509 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 -0.959734 1.218403 0.254147 2 6 0 -1.432645 -0.000056 -0.263034 3 6 0 -0.959664 -1.218304 0.254547 4 1 0 -0.818539 1.298149 1.329509 5 1 0 -1.316796 2.144400 -0.193579 6 1 0 -1.316766 -2.144544 -0.192645 7 1 0 -0.817972 -1.297600 1.329877 8 1 0 -1.825053 -0.000224 -1.279785 9 6 0 0.959618 -1.218279 -0.254608 10 6 0 1.432600 -0.000124 0.263213 11 6 0 0.959873 1.218299 -0.254206 12 1 0 0.818102 -1.297186 -1.329987 13 1 0 1.316716 -2.144627 0.192350 14 1 0 1.316785 2.144402 0.193413 15 1 0 0.818465 1.297928 -1.329544 16 1 0 1.824769 -0.000326 1.280038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5161729 4.0359783 2.4477793 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3353961262 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= 140 RedAO= T EigKep= 4.09D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\re-optimisedchair.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=50194181. 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) = -234.572014781 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 140 NOA= 23 NOB= 23 NVA= 117 NVB= 117 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=50119901. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.28D-15 1.96D-09 XBig12= 1.20D+02 8.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 2.16D+01 9.86D-01. 48 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 1.19D-01 8.08D-02. 48 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 1.50D-04 2.57D-03. 48 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 9.80D-08 7.15D-05. 24 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 7.25D-11 1.80D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 1.96D-09 XBig12= 4.19D-14 3.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 267 with 51 vectors. Isotropic polarizability for W= 0.000000 68.00 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) (A) (A) (A) (A) (A) (A) (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 -- -10.18658 -10.18657 -10.18656 -10.18655 -10.16980 Alpha occ. eigenvalues -- -10.16979 -0.80607 -0.74929 -0.69816 -0.63032 Alpha occ. eigenvalues -- -0.55509 -0.54087 -0.46910 -0.44908 -0.43137 Alpha occ. eigenvalues -- -0.40091 -0.37110 -0.36310 -0.35621 -0.34809 Alpha occ. eigenvalues -- -0.33417 -0.26138 -0.19579 Alpha virt. eigenvalues -- -0.00969 0.05766 0.10959 0.11192 0.13052 Alpha virt. eigenvalues -- 0.14421 0.15060 0.15432 0.18928 0.19164 Alpha virt. eigenvalues -- 0.19827 0.19962 0.22318 0.30325 0.31555 Alpha virt. eigenvalues -- 0.35236 0.35252 0.50043 0.50235 0.50677 Alpha virt. eigenvalues -- 0.52050 0.57292 0.57345 0.60590 0.61438 Alpha virt. eigenvalues -- 0.63095 0.64696 0.66810 0.73087 0.74113 Alpha virt. eigenvalues -- 0.78513 0.78838 0.79635 0.81589 0.83559 Alpha virt. eigenvalues -- 0.84173 0.85791 0.88783 0.91690 0.92527 Alpha virt. eigenvalues -- 0.92590 0.94719 0.95464 1.03772 1.13478 Alpha virt. eigenvalues -- 1.15636 1.19490 1.21372 1.34348 1.35157 Alpha virt. eigenvalues -- 1.35794 1.44440 1.46295 1.49901 1.53354 Alpha virt. eigenvalues -- 1.57572 1.60491 1.67571 1.73604 1.74384 Alpha virt. eigenvalues -- 1.80538 1.88876 1.93767 1.94366 1.97354 Alpha virt. eigenvalues -- 2.00001 2.03784 2.04698 2.08159 2.11925 Alpha virt. eigenvalues -- 2.14499 2.15700 2.18080 2.21810 2.22381 Alpha virt. eigenvalues -- 2.22779 2.31819 2.33379 2.35155 2.35553 Alpha virt. eigenvalues -- 2.39549 2.42454 2.43671 2.46039 2.48487 Alpha virt. eigenvalues -- 2.50017 2.55628 2.56517 2.58844 2.59106 Alpha virt. eigenvalues -- 2.60591 2.64152 2.66014 2.82969 2.84382 Alpha virt. eigenvalues -- 2.85059 2.86633 2.88195 2.89863 3.01496 Alpha virt. eigenvalues -- 3.05059 3.21546 3.26880 3.31456 3.32230 Alpha virt. eigenvalues -- 3.41619 3.42446 3.47995 3.50894 3.63660 Alpha virt. eigenvalues -- 3.64692 4.22444 4.36562 4.42649 4.61665 Alpha virt. eigenvalues -- 4.63972 4.69126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.987769 0.548251 -0.050996 0.386602 0.369345 0.005425 2 C 0.548251 4.799497 0.548229 -0.033499 -0.027666 -0.027658 3 C -0.050996 0.548229 4.987723 -0.008665 0.005426 0.369342 4 H 0.386602 -0.033499 -0.008665 0.605632 -0.043034 -0.000110 5 H 0.369345 -0.027666 0.005426 -0.043034 0.611729 -0.000221 6 H 0.005425 -0.027658 0.369342 -0.000110 -0.000221 0.611709 7 H -0.008664 -0.033503 0.386601 0.004826 -0.000110 -0.043032 8 H -0.051806 0.388661 -0.051800 0.005763 -0.008014 -0.008010 9 C -0.021811 -0.039015 0.147052 -0.000290 0.000612 -0.009297 10 C -0.039010 -0.051557 -0.039013 -0.007554 0.002043 0.002042 11 C 0.147019 -0.039006 -0.021808 -0.022218 -0.009292 0.000612 12 H -0.000290 -0.007555 -0.022219 0.000074 -0.000044 -0.002419 13 H 0.000612 0.002042 -0.009302 -0.000044 -0.000001 -0.000858 14 H -0.009298 0.002042 0.000612 -0.002425 -0.000854 -0.000001 15 H -0.022221 -0.007552 -0.000290 0.002431 -0.002424 -0.000044 16 H -0.001226 -0.000482 -0.001232 0.001590 -0.000049 -0.000049 7 8 9 10 11 12 1 C -0.008664 -0.051806 -0.021811 -0.039010 0.147019 -0.000290 2 C -0.033503 0.388661 -0.039015 -0.051557 -0.039006 -0.007555 3 C 0.386601 -0.051800 0.147052 -0.039013 -0.021808 -0.022219 4 H 0.004826 0.005763 -0.000290 -0.007554 -0.022218 0.000074 5 H -0.000110 -0.008014 0.000612 0.002043 -0.009292 -0.000044 6 H -0.043032 -0.008010 -0.009297 0.002042 0.000612 -0.002419 7 H 0.605649 0.005763 -0.022232 -0.007561 -0.000290 0.002432 8 H 0.005763 0.645672 -0.001232 -0.000482 -0.001224 0.001594 9 C -0.022232 -0.001232 4.987755 0.548218 -0.050988 0.386600 10 C -0.007561 -0.000482 0.548218 4.799484 0.548257 -0.033509 11 C -0.000290 -0.001224 -0.050988 0.548257 4.987699 -0.008672 12 H 0.002432 0.001594 0.386600 -0.033509 -0.008672 0.605636 13 H -0.002420 -0.000049 0.369345 -0.027659 0.005425 -0.043024 14 H -0.000044 -0.000049 0.005425 -0.027663 0.369350 -0.000110 15 H 0.000074 0.001590 -0.008671 -0.033491 0.386604 0.004830 16 H 0.001594 0.000029 -0.051803 0.388664 -0.051795 0.005763 13 14 15 16 1 C 0.000612 -0.009298 -0.022221 -0.001226 2 C 0.002042 0.002042 -0.007552 -0.000482 3 C -0.009302 0.000612 -0.000290 -0.001232 4 H -0.000044 -0.002425 0.002431 0.001590 5 H -0.000001 -0.000854 -0.002424 -0.000049 6 H -0.000858 -0.000001 -0.000044 -0.000049 7 H -0.002420 -0.000044 0.000074 0.001594 8 H -0.000049 -0.000049 0.001590 0.000029 9 C 0.369345 0.005425 -0.008671 -0.051803 10 C -0.027659 -0.027663 -0.033491 0.388664 11 C 0.005425 0.369350 0.386604 -0.051795 12 H -0.043024 -0.000110 0.004830 0.005763 13 H 0.611699 -0.000222 -0.000110 -0.008004 14 H -0.000222 0.611710 -0.043033 -0.008008 15 H -0.000110 -0.043033 0.605616 0.005761 16 H -0.008004 -0.008008 0.005761 0.645640 Mulliken charges: 1 1 C -0.239703 2 C -0.021230 3 C -0.239659 4 H 0.110921 5 H 0.102556 6 H 0.102569 7 H 0.110915 8 H 0.073598 9 C -0.239671 10 C -0.021208 11 C -0.239674 12 H 0.110915 13 H 0.102570 14 H 0.102566 15 H 0.110929 16 H 0.073607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026227 2 C 0.052368 3 C -0.026175 9 C -0.026187 10 C 0.052399 11 C -0.026179 APT charges: 1 1 C 0.119408 2 C -0.193992 3 C 0.119414 4 H -0.026952 5 H -0.000537 6 H -0.000507 7 H -0.026955 8 H 0.010100 9 C 0.119401 10 C -0.194019 11 C 0.119379 12 H -0.026951 13 H -0.000495 14 H -0.000511 15 H -0.026922 16 H 0.010140 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.091920 2 C -0.183892 3 C 0.091952 9 C 0.091954 10 C -0.183880 11 C 0.091946 Electronic spatial extent (au): = 572.8603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0003 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2602 YY= -35.5128 ZZ= -36.4064 XY= -0.0001 XZ= 1.6251 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2004 YY= 2.5470 ZZ= 1.6534 XY= -0.0001 XZ= 1.6251 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -0.0025 ZZZ= 0.0004 XYY= 0.0006 XXY= -0.0017 XXZ= -0.0006 XZZ= 0.0008 YZZ= 0.0018 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.1059 YYYY= -319.8159 ZZZZ= -91.7610 XXXY= -0.0009 XXXZ= 9.9769 YYYX= -0.0004 YYYZ= -0.0011 ZZZX= 1.3749 ZZZY= -0.0007 XXYY= -111.7760 XXZZ= -73.6809 YYZZ= -70.7722 XXYZ= 0.0006 YYXZ= 3.2441 ZZXY= -0.0004 N-N= 2.303353961262D+02 E-N=-1.002864226250D+03 KE= 2.322229893525D+02 Exact polarizability: 73.220 0.000 76.890 5.904 -0.001 53.896 Approx polarizability: 136.047 0.000 122.389 14.075 -0.002 80.540 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 --- -568.2398 -0.0010 -0.0008 -0.0008 22.0066 27.0177 Low frequencies --- 41.3575 192.8430 260.0762 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.9273309 1.9261619 0.3785130 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 -- -568.2398 192.8430 260.0383 Red. masses -- 10.4080 2.1589 7.9211 Frc consts -- 1.9801 0.0473 0.3156 IR Inten -- 0.0102 0.8302 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 2 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 3 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 4 1 -0.12 0.03 0.01 0.17 -0.20 0.15 0.14 0.04 -0.04 5 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.03 6 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.03 7 1 0.12 0.03 -0.01 -0.17 -0.20 -0.15 0.14 -0.04 -0.04 8 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 9 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 10 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 11 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 12 1 -0.11 0.03 0.01 0.17 -0.20 0.15 -0.14 -0.04 0.04 13 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.03 14 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.03 15 1 0.12 0.03 -0.01 -0.17 -0.20 -0.15 -0.14 0.04 0.04 16 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.01 4 5 6 A A A Frequencies -- 376.6068 384.2950 439.7263 Red. masses -- 1.9538 4.3054 1.7838 Frc consts -- 0.1633 0.3746 0.2032 IR Inten -- 3.4940 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.06 -0.19 0.17 0.04 0.01 -0.09 0.06 2 6 -0.07 0.00 0.15 0.00 0.12 0.00 0.02 0.00 -0.11 3 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 0.01 0.09 0.06 4 1 0.17 0.26 -0.09 -0.26 0.24 0.05 0.03 -0.35 0.08 5 1 -0.03 -0.02 -0.17 -0.15 0.14 -0.06 0.07 0.04 0.27 6 1 -0.03 0.02 -0.17 0.15 0.14 0.06 0.07 -0.04 0.27 7 1 0.17 -0.26 -0.09 0.26 0.24 -0.05 0.03 0.35 0.08 8 1 -0.35 0.00 0.25 0.00 0.11 0.00 0.15 0.00 -0.16 9 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 -0.01 0.09 -0.06 10 6 -0.07 0.00 0.15 0.00 -0.12 0.00 -0.02 0.00 0.11 11 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 -0.01 -0.09 -0.06 12 1 0.17 0.26 -0.09 0.26 -0.24 -0.05 -0.03 0.35 -0.08 13 1 -0.03 -0.02 -0.17 0.15 -0.14 0.06 -0.07 -0.04 -0.27 14 1 -0.03 0.02 -0.17 -0.15 -0.14 -0.06 -0.07 0.04 -0.27 15 1 0.17 -0.26 -0.09 -0.26 -0.24 0.05 -0.03 -0.35 -0.08 16 1 -0.35 0.00 0.25 0.00 -0.11 0.00 -0.15 0.00 0.16 7 8 9 A A A Frequencies -- 483.5198 514.2830 777.7399 Red. masses -- 1.5407 2.7363 1.3896 Frc consts -- 0.2122 0.4264 0.4952 IR Inten -- 1.2694 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.01 -0.04 0.06 0.08 0.00 -0.03 0.02 2 6 0.10 0.00 0.03 0.24 0.00 0.02 -0.11 0.00 0.05 3 6 -0.05 -0.06 0.01 -0.04 -0.06 0.08 0.00 0.03 0.02 4 1 -0.20 0.26 0.01 -0.07 0.14 0.08 -0.13 0.07 0.03 5 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 0.28 -0.01 -0.16 6 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 0.28 0.01 -0.16 7 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 -0.13 -0.07 0.03 8 1 0.38 0.00 -0.08 0.58 0.00 -0.11 0.45 0.00 -0.17 9 6 -0.05 0.06 0.01 0.04 -0.06 -0.08 0.00 0.03 -0.02 10 6 0.10 0.00 0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 11 6 -0.05 -0.06 0.01 0.04 0.06 -0.08 0.00 -0.03 -0.02 12 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 0.13 -0.07 -0.03 13 1 0.00 -0.03 -0.23 0.05 0.01 0.04 -0.28 0.01 0.16 14 1 0.00 0.03 -0.23 0.05 -0.01 0.04 -0.28 -0.01 0.16 15 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 0.13 0.07 -0.03 16 1 0.38 0.00 -0.08 -0.58 0.00 0.11 -0.45 0.00 0.17 10 11 12 A A A Frequencies -- 789.0891 822.6128 873.7323 Red. masses -- 1.7188 1.1651 1.1129 Frc consts -- 0.6306 0.4645 0.5005 IR Inten -- 150.4680 0.0002 30.4911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 2 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 3 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 0.04 0.02 4 1 0.12 -0.04 -0.02 -0.28 0.21 0.07 -0.11 -0.11 0.01 5 1 -0.34 -0.03 0.12 0.19 -0.11 -0.27 -0.40 0.00 0.22 6 1 -0.34 0.03 0.12 -0.19 -0.11 0.27 0.40 0.00 -0.22 7 1 0.12 0.04 -0.02 0.28 0.21 -0.07 0.11 -0.11 -0.01 8 1 -0.38 0.00 0.19 0.00 0.07 0.00 0.00 -0.16 0.00 9 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 0.04 -0.02 10 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 11 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 12 1 0.12 -0.04 -0.02 0.28 -0.21 -0.07 -0.11 -0.11 0.01 13 1 -0.34 -0.03 0.12 -0.19 0.11 0.27 -0.40 0.00 0.22 14 1 -0.34 0.03 0.12 0.19 0.11 -0.27 0.40 0.00 -0.22 15 1 0.12 0.04 -0.02 -0.28 -0.21 0.07 0.11 -0.11 -0.01 16 1 -0.38 0.00 0.19 0.00 -0.07 0.00 0.00 -0.16 0.00 13 14 15 A A A Frequencies -- 932.3138 986.6614 987.7131 Red. masses -- 1.2604 1.6165 1.1766 Frc consts -- 0.6455 0.9272 0.6763 IR Inten -- 0.6960 0.0076 21.6599 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 -0.03 -0.09 0.03 0.01 -0.04 0.03 2 6 0.00 -0.03 0.00 0.09 0.00 -0.01 0.03 0.00 -0.05 3 6 -0.01 0.00 -0.07 -0.03 0.09 0.03 0.01 0.04 0.03 4 1 -0.21 0.29 0.09 0.09 0.09 -0.01 -0.24 0.07 0.05 5 1 -0.17 -0.18 -0.16 0.26 -0.12 -0.26 0.19 -0.07 -0.19 6 1 0.17 -0.18 0.16 0.26 0.12 -0.26 0.19 0.07 -0.19 7 1 0.21 0.29 -0.09 0.09 -0.09 -0.01 -0.24 -0.07 0.05 8 1 0.00 0.19 0.00 -0.32 0.00 0.16 -0.45 0.00 0.14 9 6 0.01 0.00 0.07 0.03 0.09 -0.03 0.01 -0.04 0.03 10 6 0.00 -0.03 0.00 -0.09 0.00 0.02 0.03 0.00 -0.05 11 6 -0.01 0.00 -0.07 0.03 -0.09 -0.03 0.01 0.04 0.03 12 1 -0.21 0.29 0.09 -0.07 -0.09 0.01 -0.24 0.07 0.05 13 1 -0.17 -0.18 -0.16 -0.27 0.13 0.26 0.18 -0.07 -0.18 14 1 0.17 -0.18 0.16 -0.27 -0.13 0.26 0.18 0.07 -0.18 15 1 0.21 0.29 -0.09 -0.08 0.10 0.01 -0.24 -0.07 0.05 16 1 0.00 0.19 0.00 0.34 0.00 -0.16 -0.43 0.00 0.14 16 17 18 A A A Frequencies -- 992.4708 1033.2538 1038.6252 Red. masses -- 1.0411 1.6248 1.0414 Frc consts -- 0.6042 1.0220 0.6619 IR Inten -- 0.0000 0.2672 1.5337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.03 0.11 0.01 0.01 -0.01 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.01 0.00 3 6 0.01 0.01 0.02 -0.03 -0.11 0.01 -0.01 -0.01 0.02 4 1 -0.24 -0.24 0.03 0.09 -0.04 0.01 0.40 0.13 -0.09 5 1 0.26 0.16 0.08 0.34 0.30 0.12 -0.20 -0.10 -0.03 6 1 -0.26 0.16 -0.08 0.33 -0.30 0.12 0.20 -0.10 0.03 7 1 0.24 -0.24 -0.03 0.09 0.04 0.01 -0.40 0.13 0.09 8 1 0.00 -0.27 0.00 -0.16 0.00 0.01 0.00 0.16 0.00 9 6 0.01 -0.01 0.02 -0.03 0.11 0.01 0.01 -0.01 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.01 0.00 11 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 -0.01 -0.01 0.02 12 1 0.24 0.24 -0.03 0.09 -0.04 0.01 0.40 0.13 -0.09 13 1 -0.26 -0.16 -0.08 0.33 0.30 0.12 -0.20 -0.10 -0.03 14 1 0.26 -0.16 0.08 0.33 -0.30 0.12 0.20 -0.10 0.03 15 1 -0.24 0.24 0.03 0.09 0.04 0.01 -0.40 0.13 0.09 16 1 0.00 0.27 0.00 -0.16 0.00 0.01 0.00 0.16 0.00 19 20 21 A A A Frequencies -- 1044.9506 1111.0097 1114.6287 Red. masses -- 1.3033 1.2310 1.1999 Frc consts -- 0.8385 0.8953 0.8783 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.00 -0.06 -0.02 0.02 -0.02 -0.04 -0.04 2 6 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 0.04 3 6 -0.02 -0.08 0.00 0.06 -0.02 -0.02 -0.02 0.04 -0.04 4 1 0.21 -0.02 -0.02 0.33 0.06 -0.04 0.42 -0.01 -0.12 5 1 0.36 0.25 0.07 0.34 0.08 -0.09 -0.09 -0.06 -0.02 6 1 0.36 -0.25 0.07 -0.34 0.08 0.09 -0.09 0.06 -0.02 7 1 0.21 0.02 -0.03 -0.33 0.06 0.04 0.42 0.01 -0.12 8 1 -0.07 0.00 -0.01 0.00 0.03 0.00 0.28 0.00 -0.07 9 6 0.02 -0.08 0.00 0.06 0.02 -0.02 0.02 0.04 0.04 10 6 0.00 0.00 0.03 0.00 0.03 0.00 0.00 0.00 -0.04 11 6 0.02 0.08 0.00 -0.06 0.02 0.02 0.02 -0.04 0.04 12 1 -0.21 0.02 0.03 -0.33 -0.06 0.04 -0.42 0.01 0.12 13 1 -0.36 -0.25 -0.07 -0.34 -0.08 0.09 0.09 0.06 0.02 14 1 -0.36 0.25 -0.07 0.34 -0.08 -0.09 0.09 -0.06 0.02 15 1 -0.21 -0.02 0.03 0.33 -0.06 -0.04 -0.42 -0.01 0.12 16 1 0.07 0.00 0.01 0.00 -0.03 0.00 -0.28 0.00 0.07 22 23 24 A A A Frequencies -- 1144.7542 1254.4966 1264.9789 Red. masses -- 1.3953 1.4021 1.9134 Frc consts -- 1.0773 1.3000 1.8039 IR Inten -- 0.5444 1.2865 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.02 -0.08 2 6 -0.03 0.00 0.02 0.00 0.09 0.00 0.08 0.00 0.15 3 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.02 -0.08 4 1 -0.41 -0.11 0.06 -0.17 -0.21 -0.02 -0.19 -0.40 -0.03 5 1 -0.17 0.07 0.16 -0.09 -0.07 -0.03 0.12 0.08 0.02 6 1 -0.17 -0.07 0.16 0.09 -0.07 0.03 0.12 -0.08 0.02 7 1 -0.41 0.11 0.06 0.17 -0.21 0.02 -0.19 0.40 -0.03 8 1 -0.05 0.00 0.02 0.00 0.55 0.00 0.04 0.00 0.17 9 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.02 0.08 10 6 -0.03 0.00 0.02 0.00 0.09 0.00 -0.08 0.00 -0.14 11 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.02 0.08 12 1 -0.41 -0.11 0.06 -0.17 -0.21 -0.02 0.19 0.40 0.03 13 1 -0.17 0.07 0.16 -0.09 -0.07 -0.03 -0.12 -0.08 -0.02 14 1 -0.17 -0.07 0.16 0.09 -0.07 0.03 -0.12 0.08 -0.02 15 1 -0.41 0.11 0.06 0.17 -0.21 0.02 0.19 -0.40 0.03 16 1 -0.05 0.00 0.02 0.00 0.55 0.00 -0.04 0.00 -0.17 25 26 27 A A A Frequencies -- 1291.4836 1294.7089 1430.3398 Red. masses -- 1.2746 2.0307 1.3775 Frc consts -- 1.2526 2.0056 1.6604 IR Inten -- 0.0000 1.8560 0.7238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 2 6 0.00 0.05 0.00 0.08 0.00 0.15 0.00 0.12 0.00 3 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 4 1 -0.08 -0.20 -0.04 -0.09 -0.39 -0.05 0.03 -0.18 0.02 5 1 0.05 -0.02 -0.05 0.21 0.06 -0.05 -0.10 -0.20 -0.25 6 1 -0.05 -0.02 0.05 0.21 -0.06 -0.05 0.10 -0.20 0.25 7 1 0.08 -0.20 0.04 -0.09 0.39 -0.05 -0.03 -0.18 -0.02 8 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.44 0.00 9 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 10 6 0.00 -0.05 0.00 0.08 0.00 0.15 0.00 0.12 0.00 11 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 12 1 0.08 0.20 0.04 -0.09 -0.39 -0.05 0.03 -0.18 0.02 13 1 -0.05 0.02 0.05 0.21 0.06 -0.05 -0.10 -0.20 -0.25 14 1 0.05 0.02 -0.05 0.21 -0.06 -0.05 0.10 -0.20 0.25 15 1 -0.08 0.20 -0.04 -0.09 0.39 -0.05 -0.03 -0.18 -0.02 16 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.44 0.00 28 29 30 A A A Frequencies -- 1460.0625 1537.5825 1538.2754 Red. masses -- 1.2093 1.2734 1.2489 Frc consts -- 1.5189 1.7737 1.7412 IR Inten -- 0.0000 7.2369 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 0.01 0.06 0.04 2 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 3 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.04 4 1 -0.10 0.27 -0.02 -0.09 0.32 -0.05 0.09 -0.32 0.05 5 1 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 6 1 -0.06 0.19 -0.31 0.07 -0.15 0.32 -0.05 0.15 -0.33 7 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 0.09 0.32 0.05 8 1 0.00 0.25 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 9 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.04 10 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 11 6 0.01 0.00 -0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.04 12 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 -0.09 0.32 -0.05 13 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 14 1 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 15 1 -0.10 -0.27 -0.02 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 16 1 0.00 -0.25 0.00 0.01 0.00 0.04 0.02 0.00 0.03 31 32 33 A A A Frequencies -- 1547.8766 1606.7537 3125.8078 Red. masses -- 1.6927 3.1287 1.0586 Frc consts -- 2.3894 4.7590 6.0942 IR Inten -- 0.0009 0.0000 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.03 0.03 0.13 0.04 0.00 0.03 0.02 2 6 0.00 0.12 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 3 6 -0.01 -0.08 0.03 -0.03 0.13 -0.04 0.00 0.03 -0.02 4 1 -0.11 0.33 -0.04 0.04 -0.30 0.07 -0.05 -0.02 -0.34 5 1 -0.01 0.06 0.28 -0.03 0.00 -0.21 0.11 -0.31 0.16 6 1 0.01 0.06 -0.28 0.03 0.00 0.21 -0.11 -0.30 -0.16 7 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 8 1 0.00 -0.24 0.00 0.00 0.34 0.00 0.00 0.00 0.00 9 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.04 0.00 -0.03 -0.02 10 6 0.00 0.12 0.00 0.00 0.24 0.00 0.00 0.00 0.00 11 6 -0.01 -0.08 0.03 0.03 -0.13 0.04 0.00 -0.03 0.02 12 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 13 1 -0.01 0.06 0.28 0.03 0.00 0.21 -0.11 0.30 -0.16 14 1 0.01 0.06 -0.28 -0.03 0.00 -0.21 0.11 0.30 0.16 15 1 0.11 0.33 0.04 0.04 0.30 0.07 -0.05 0.02 -0.34 16 1 0.00 -0.24 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3126.8509 3129.5348 3130.3962 Red. masses -- 1.0584 1.0574 1.0592 Frc consts -- 6.0969 6.1017 6.1157 IR Inten -- 23.7891 48.5108 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 3 6 0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 4 1 0.05 0.02 0.30 0.05 0.02 0.35 -0.05 -0.01 -0.29 5 1 -0.12 0.31 -0.16 -0.11 0.29 -0.15 0.11 -0.30 0.15 6 1 -0.12 -0.31 -0.16 0.11 0.30 0.15 0.11 0.30 0.15 7 1 0.05 -0.01 0.30 -0.05 0.02 -0.35 -0.05 0.01 -0.29 8 1 0.07 0.00 0.19 0.00 0.00 0.00 -0.09 0.00 -0.24 9 6 0.00 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 11 6 0.00 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 12 1 0.05 0.01 0.30 0.05 0.02 0.35 0.05 0.01 0.30 13 1 -0.12 0.31 -0.16 -0.11 0.30 -0.15 -0.11 0.30 -0.15 14 1 -0.12 -0.31 -0.16 0.11 0.30 0.15 -0.11 -0.30 -0.15 15 1 0.05 -0.01 0.30 -0.05 0.02 -0.35 0.05 -0.02 0.30 16 1 0.07 0.00 0.18 0.00 0.00 0.00 0.09 0.00 0.24 37 38 39 A A A Frequencies -- 3143.2781 3144.2458 3199.8852 Red. masses -- 1.0890 1.0874 1.1151 Frc consts -- 6.3391 6.3337 6.7270 IR Inten -- 20.1359 0.1460 9.5222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.02 -0.04 2 6 0.02 0.00 0.06 -0.02 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 0.02 0.04 4 1 0.03 0.01 0.19 -0.03 -0.01 -0.18 0.05 0.03 0.35 5 1 -0.01 0.03 -0.02 0.02 -0.06 0.03 0.11 -0.30 0.14 6 1 -0.01 -0.03 -0.02 0.02 0.06 0.03 -0.11 -0.30 -0.14 7 1 0.03 -0.01 0.19 -0.03 0.01 -0.18 -0.05 0.03 -0.35 8 1 -0.26 0.00 -0.66 0.21 0.00 0.54 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 6 0.02 0.00 0.05 0.02 0.00 0.05 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 0.02 0.04 12 1 0.03 0.01 0.16 0.03 0.01 0.21 0.05 0.03 0.34 13 1 -0.01 0.02 -0.01 -0.02 0.06 -0.03 0.11 -0.30 0.14 14 1 -0.01 -0.02 -0.01 -0.02 -0.06 -0.03 -0.11 -0.30 -0.14 15 1 0.03 -0.01 0.16 0.03 -0.01 0.21 -0.05 0.03 -0.35 16 1 -0.22 0.00 -0.56 -0.25 0.00 -0.64 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3202.9909 3203.6365 3205.5648 Red. masses -- 1.1147 1.1141 1.1124 Frc consts -- 6.7377 6.7367 6.7347 IR Inten -- 0.0079 0.0005 55.3877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 1 0.05 0.03 0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 5 1 0.11 -0.30 0.14 0.11 -0.29 0.14 -0.10 0.28 -0.13 6 1 0.11 0.30 0.14 -0.11 -0.29 -0.14 -0.10 -0.28 -0.13 7 1 0.05 -0.03 0.35 -0.05 0.03 -0.35 -0.05 0.03 -0.34 8 1 0.05 0.00 0.14 0.00 0.00 0.00 -0.06 0.00 -0.15 9 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.05 -0.03 -0.33 -0.05 -0.03 -0.36 -0.05 -0.03 -0.35 13 1 -0.11 0.29 -0.14 -0.11 0.30 -0.14 -0.11 0.29 -0.14 14 1 -0.11 -0.29 -0.14 0.11 0.29 0.14 -0.11 -0.29 -0.14 15 1 -0.05 0.03 -0.34 0.05 -0.03 0.36 -0.05 0.03 -0.35 16 1 -0.05 0.00 -0.13 0.00 0.00 0.00 -0.06 0.00 -0.15 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 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 -- 399.61739 447.16326 737.29735 X 0.99990 -0.00002 0.01402 Y 0.00002 1.00000 0.00000 Z -0.01402 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21674 0.19370 0.11747 Rotational constants (GHZ): 4.51617 4.03598 2.44778 1 imaginary frequencies ignored. Zero-point vibrational energy 371677.4 (Joules/Mol) 88.83304 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 277.46 374.14 541.85 552.91 632.67 (Kelvin) 695.68 739.94 1118.99 1135.32 1183.55 1257.10 1341.39 1419.58 1421.10 1427.94 1486.62 1494.35 1503.45 1598.49 1603.70 1647.04 1804.94 1820.02 1858.15 1862.80 2057.94 2100.70 2212.24 2213.23 2227.05 2311.76 4497.33 4498.84 4502.70 4503.94 4522.47 4523.86 4603.92 4608.38 4609.31 4612.09 Zero-point correction= 0.141564 (Hartree/Particle) Thermal correction to Energy= 0.147525 Thermal correction to Enthalpy= 0.148469 Thermal correction to Gibbs Free Energy= 0.112644 Sum of electronic and zero-point Energies= -234.430450 Sum of electronic and thermal Energies= -234.424490 Sum of electronic and thermal Enthalpies= -234.423546 Sum of electronic and thermal Free Energies= -234.459370 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.573 23.464 75.399 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.380 Vibrational 90.796 17.503 9.889 Vibration 1 0.635 1.850 2.200 Vibration 2 0.668 1.746 1.662 Vibration 3 0.747 1.520 1.053 Vibration 4 0.753 1.504 1.022 Vibration 5 0.800 1.384 0.827 Vibration 6 0.840 1.287 0.701 Vibration 7 0.869 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.153902D-51 -51.812757 -119.303282 Total V=0 0.200557D+14 13.302237 30.629533 Vib (Bot) 0.405250D-64 -64.392277 -148.268698 Vib (Bot) 1 0.103676D+01 0.015679 0.036101 Vib (Bot) 2 0.746921D+00 -0.126725 -0.291796 Vib (Bot) 3 0.481227D+00 -0.317650 -0.731416 Vib (Bot) 4 0.469069D+00 -0.328764 -0.757006 Vib (Bot) 5 0.393219D+00 -0.405365 -0.933388 Vib (Bot) 6 0.344848D+00 -0.462372 -1.064651 Vib (Bot) 7 0.315504D+00 -0.500995 -1.153584 Vib (V=0) 0.528101D+01 0.722717 1.664117 Vib (V=0) 1 0.165103D+01 0.217755 0.501400 Vib (V=0) 2 0.139883D+01 0.145764 0.335634 Vib (V=0) 3 0.119396D+01 0.076989 0.177275 Vib (V=0) 4 0.118558D+01 0.073932 0.170236 Vib (V=0) 5 0.113610D+01 0.055416 0.127600 Vib (V=0) 6 0.110739D+01 0.044300 0.102004 Vib (V=0) 7 0.109122D+01 0.037913 0.087298 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129934D+06 5.113723 11.774782 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036600 0.000027406 0.000002502 2 6 -0.000005556 -0.000018453 0.000005947 3 6 -0.000001990 -0.000001917 -0.000012970 4 1 -0.000013080 0.000000059 0.000001160 5 1 -0.000011402 -0.000002756 -0.000001654 6 1 -0.000004190 -0.000002010 -0.000004689 7 1 0.000002465 -0.000002322 0.000001883 8 1 -0.000005684 0.000003597 0.000005354 9 6 -0.000012754 -0.000018196 0.000018817 10 6 0.000007436 -0.000015468 -0.000050834 11 6 0.000002033 0.000010110 0.000031100 12 1 0.000004988 0.000010564 -0.000002621 13 1 0.000010798 0.000001585 0.000008451 14 1 0.000001838 0.000000725 0.000001423 15 1 -0.000009652 0.000007769 -0.000003969 16 1 -0.000001850 -0.000000691 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050834 RMS 0.000013259 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032074 RMS 0.000006426 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 --- -0.04044 0.00451 0.00743 0.00930 0.01152 Eigenvalues --- 0.01526 0.02421 0.02518 0.03775 0.03933 Eigenvalues --- 0.04186 0.04449 0.05130 0.05252 0.05350 Eigenvalues --- 0.05588 0.05638 0.05720 0.05930 0.07018 Eigenvalues --- 0.07070 0.07374 0.08475 0.10480 0.11409 Eigenvalues --- 0.13663 0.14810 0.15133 0.34228 0.34819 Eigenvalues --- 0.34943 0.35124 0.35195 0.35295 0.35323 Eigenvalues --- 0.35492 0.35551 0.35634 0.35789 0.41831 Eigenvalues --- 0.45097 0.47275 Eigenvalue 1 is -4.04D-02 should be greater than 0.000000 Eigenvector: R9 R4 R13 R10 R1 1 -0.56655 0.56652 -0.11250 0.11250 -0.11250 R5 D35 D38 D16 D3 1 0.11250 -0.10725 -0.10723 -0.10720 -0.10714 Angle between quadratic step and forces= 63.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032767 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65623 -0.00002 0.00000 -0.00012 -0.00012 2.65612 R2 2.05511 0.00000 0.00000 0.00000 0.00000 2.05512 R3 2.05748 0.00000 0.00000 -0.00001 -0.00001 2.05747 R4 3.75258 0.00000 0.00000 0.00026 0.00026 3.75283 R5 2.65621 -0.00001 0.00000 0.00001 0.00001 2.65622 R6 2.05951 -0.00001 0.00000 -0.00002 -0.00002 2.05949 R7 2.05748 0.00000 0.00000 -0.00001 -0.00001 2.05747 R8 2.05512 0.00000 0.00000 0.00001 0.00001 2.05512 R9 3.75237 -0.00001 0.00000 -0.00005 -0.00005 3.75232 R10 2.65623 -0.00002 0.00000 -0.00001 -0.00001 2.65622 R11 2.05511 0.00000 0.00000 0.00001 0.00001 2.05512 R12 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 R13 2.65622 -0.00003 0.00000 -0.00011 -0.00011 2.65612 R14 2.05948 0.00000 0.00000 0.00001 0.00001 2.05949 R15 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 R16 2.05511 0.00000 0.00000 0.00001 0.00001 2.05512 A1 2.06130 0.00000 0.00000 0.00008 0.00008 2.06139 A2 2.06646 0.00000 0.00000 0.00015 0.00015 2.06660 A3 1.80390 0.00000 0.00000 -0.00014 -0.00014 1.80376 A4 1.96799 0.00000 0.00000 0.00006 0.00006 1.96806 A5 1.69878 -0.00001 0.00000 -0.00012 -0.00012 1.69866 A6 1.78421 -0.00001 0.00000 -0.00021 -0.00021 1.78400 A7 2.09741 -0.00001 0.00000 -0.00001 -0.00001 2.09739 A8 2.05390 0.00001 0.00000 0.00002 0.00002 2.05392 A9 2.05393 0.00000 0.00000 -0.00002 -0.00002 2.05391 A10 2.06658 0.00000 0.00000 -0.00001 -0.00001 2.06656 A11 2.06137 -0.00001 0.00000 -0.00004 -0.00004 2.06133 A12 1.80371 0.00000 0.00000 0.00013 0.00013 1.80384 A13 1.96799 0.00000 0.00000 0.00005 0.00005 1.96803 A14 1.78413 -0.00001 0.00000 -0.00013 -0.00013 1.78400 A15 1.69875 0.00000 0.00000 0.00000 0.00000 1.69876 A16 1.80369 0.00000 0.00000 0.00015 0.00015 1.80384 A17 1.69892 -0.00001 0.00000 -0.00017 -0.00017 1.69876 A18 1.78416 -0.00001 0.00000 -0.00016 -0.00016 1.78400 A19 2.06116 0.00000 0.00000 0.00017 0.00017 2.06133 A20 2.06662 0.00000 0.00000 -0.00006 -0.00006 2.06656 A21 1.96804 0.00000 0.00000 -0.00001 -0.00001 1.96803 A22 2.09722 0.00001 0.00000 0.00017 0.00017 2.09739 A23 2.05403 -0.00001 0.00000 -0.00012 -0.00012 2.05391 A24 2.05402 -0.00001 0.00000 -0.00009 -0.00009 2.05392 A25 1.80382 0.00000 0.00000 -0.00006 -0.00006 1.80376 A26 1.78401 0.00000 0.00000 -0.00001 -0.00001 1.78400 A27 1.69857 0.00001 0.00000 0.00008 0.00008 1.69866 A28 2.06659 0.00000 0.00000 0.00001 0.00001 2.06660 A29 2.06143 -0.00001 0.00000 -0.00005 -0.00005 2.06139 A30 1.96803 0.00000 0.00000 0.00003 0.00003 1.96806 D1 -0.70457 0.00001 0.00000 0.00046 0.00046 -0.70411 D2 2.86024 0.00001 0.00000 0.00050 0.00050 2.86074 D3 3.10143 -0.00001 0.00000 -0.00002 -0.00002 3.10141 D4 0.38305 -0.00001 0.00000 0.00002 0.00002 0.38307 D5 1.14534 0.00000 0.00000 0.00026 0.00026 1.14560 D6 -1.57303 0.00000 0.00000 0.00030 0.00030 -1.57273 D7 -0.94284 0.00000 0.00000 -0.00034 -0.00034 -0.94317 D8 -3.09799 0.00000 0.00000 -0.00032 -0.00032 -3.09830 D9 1.17335 -0.00001 0.00000 -0.00037 -0.00037 1.17297 D10 1.17330 0.00000 0.00000 -0.00033 -0.00033 1.17297 D11 -0.98185 0.00000 0.00000 -0.00031 -0.00031 -0.98216 D12 -2.99370 0.00000 0.00000 -0.00037 -0.00037 -2.99407 D13 -3.09795 0.00000 0.00000 -0.00035 -0.00035 -3.09830 D14 1.03008 0.00000 0.00000 -0.00034 -0.00034 1.02975 D15 -0.98177 -0.00001 0.00000 -0.00039 -0.00039 -0.98216 D16 -3.10166 0.00000 0.00000 0.00016 0.00016 -3.10151 D17 0.70405 0.00000 0.00000 0.00015 0.00015 0.70420 D18 -1.14575 0.00000 0.00000 0.00008 0.00008 -1.14566 D19 -0.38329 0.00000 0.00000 0.00013 0.00013 -0.38317 D20 -2.86076 0.00000 0.00000 0.00012 0.00012 -2.86064 D21 1.57263 0.00000 0.00000 0.00005 0.00005 1.57268 D22 0.94374 -0.00001 0.00000 -0.00056 -0.00056 0.94318 D23 -1.17224 -0.00001 0.00000 -0.00072 -0.00072 -1.17297 D24 3.09893 0.00000 0.00000 -0.00062 -0.00062 3.09830 D25 3.09887 0.00000 0.00000 -0.00057 -0.00057 3.09830 D26 0.98289 -0.00001 0.00000 -0.00074 -0.00074 0.98215 D27 -1.02912 0.00000 0.00000 -0.00064 -0.00064 -1.02976 D28 -1.17241 0.00000 0.00000 -0.00055 -0.00055 -1.17297 D29 2.99479 0.00000 0.00000 -0.00072 -0.00072 2.99407 D30 0.98277 0.00000 0.00000 -0.00062 -0.00062 0.98215 D31 -1.14611 0.00001 0.00000 0.00045 0.00045 -1.14566 D32 1.57235 0.00000 0.00000 0.00033 0.00033 1.57268 D33 0.70379 0.00000 0.00000 0.00041 0.00041 0.70420 D34 -2.86094 0.00000 0.00000 0.00029 0.00029 -2.86064 D35 -3.10207 0.00001 0.00000 0.00057 0.00057 -3.10151 D36 -0.38361 0.00001 0.00000 0.00044 0.00044 -0.38317 D37 1.14568 -0.00001 0.00000 -0.00008 -0.00008 1.14560 D38 3.10153 -0.00001 0.00000 -0.00012 -0.00012 3.10141 D39 -0.70399 -0.00001 0.00000 -0.00012 -0.00012 -0.70411 D40 -1.57279 0.00000 0.00000 0.00005 0.00005 -1.57273 D41 0.38306 0.00000 0.00000 0.00001 0.00001 0.38307 D42 2.86073 0.00000 0.00000 0.00001 0.00001 2.86074 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001356 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-3.729596D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4056 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0888 -DE/DX = 0.0 ! ! R4 R(1,11) 1.9858 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4056 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0898 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0888 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0875 -DE/DX = 0.0 ! ! R9 R(3,9) 1.9857 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4056 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0875 -DE/DX = 0.0 ! ! R12 R(9,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4056 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0888 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1039 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.3993 -DE/DX = 0.0 ! ! A3 A(2,1,11) 103.3557 -DE/DX = 0.0 ! ! A4 A(4,1,5) 112.7578 -DE/DX = 0.0 ! ! A5 A(4,1,11) 97.3328 -DE/DX = 0.0 ! ! A6 A(5,1,11) 102.2275 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.1726 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.68 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.6814 -DE/DX = 0.0 ! ! A10 A(2,3,6) 118.406 -DE/DX = 0.0 ! ! A11 A(2,3,7) 118.108 -DE/DX = 0.0 ! ! A12 A(2,3,9) 103.3451 -DE/DX = 0.0 ! ! A13 A(6,3,7) 112.7574 -DE/DX = 0.0 ! ! A14 A(6,3,9) 102.2228 -DE/DX = 0.0 ! ! A15 A(7,3,9) 97.3314 -DE/DX = 0.0 ! ! A16 A(3,9,10) 103.3438 -DE/DX = 0.0 ! ! A17 A(3,9,12) 97.341 -DE/DX = 0.0 ! ! A18 A(3,9,13) 102.2246 -DE/DX = 0.0 ! ! A19 A(10,9,12) 118.096 -DE/DX = 0.0 ! ! A20 A(10,9,13) 118.4086 -DE/DX = 0.0 ! ! A21 A(12,9,13) 112.7607 -DE/DX = 0.0 ! ! A22 A(9,10,11) 120.1619 -DE/DX = 0.0 ! ! A23 A(9,10,16) 117.6871 -DE/DX = 0.0 ! ! A24 A(11,10,16) 117.6864 -DE/DX = 0.0 ! ! A25 A(1,11,10) 103.3511 -DE/DX = 0.0 ! ! A26 A(1,11,14) 102.216 -DE/DX = 0.0 ! ! A27 A(1,11,15) 97.3211 -DE/DX = 0.0 ! ! A28 A(10,11,14) 118.4071 -DE/DX = 0.0 ! ! A29 A(10,11,15) 118.1115 -DE/DX = 0.0 ! ! A30 A(14,11,15) 112.7596 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -40.3687 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 163.8798 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 177.6989 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 21.9474 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 65.6234 -DE/DX = 0.0 ! ! D6 D(11,1,2,8) -90.1282 -DE/DX = 0.0 ! ! D7 D(2,1,11,10) -54.0206 -DE/DX = 0.0 ! ! D8 D(2,1,11,14) -177.5015 -DE/DX = 0.0 ! ! D9 D(2,1,11,15) 67.2277 -DE/DX = 0.0 ! ! D10 D(4,1,11,10) 67.2252 -DE/DX = 0.0 ! ! D11 D(4,1,11,14) -56.2557 -DE/DX = 0.0 ! ! D12 D(4,1,11,15) -171.5265 -DE/DX = 0.0 ! ! D13 D(5,1,11,10) -177.4996 -DE/DX = 0.0 ! ! D14 D(5,1,11,14) 59.0195 -DE/DX = 0.0 ! ! D15 D(5,1,11,15) -56.2512 -DE/DX = 0.0 ! ! D16 D(1,2,3,6) -177.7122 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 40.3391 -DE/DX = 0.0 ! ! D18 D(1,2,3,9) -65.6464 -DE/DX = 0.0 ! ! D19 D(8,2,3,6) -21.961 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) -163.9097 -DE/DX = 0.0 ! ! D21 D(8,2,3,9) 90.1048 -DE/DX = 0.0 ! ! D22 D(2,3,9,10) 54.0722 -DE/DX = 0.0 ! ! D23 D(2,3,9,12) -67.1646 -DE/DX = 0.0 ! ! D24 D(2,3,9,13) 177.5554 -DE/DX = 0.0 ! ! D25 D(6,3,9,10) 177.5523 -DE/DX = 0.0 ! ! D26 D(6,3,9,12) 56.3155 -DE/DX = 0.0 ! ! D27 D(6,3,9,13) -58.9645 -DE/DX = 0.0 ! ! D28 D(7,3,9,10) -67.1744 -DE/DX = 0.0 ! ! D29 D(7,3,9,12) 171.5888 -DE/DX = 0.0 ! ! D30 D(7,3,9,13) 56.3088 -DE/DX = 0.0 ! ! D31 D(3,9,10,11) -65.6673 -DE/DX = 0.0 ! ! D32 D(3,9,10,16) 90.089 -DE/DX = 0.0 ! ! D33 D(12,9,10,11) 40.3241 -DE/DX = 0.0 ! ! D34 D(12,9,10,16) -163.9196 -DE/DX = 0.0 ! ! D35 D(13,9,10,11) -177.7357 -DE/DX = 0.0 ! ! D36 D(13,9,10,16) -21.9793 -DE/DX = 0.0 ! ! D37 D(9,10,11,1) 65.6426 -DE/DX = 0.0 ! ! D38 D(9,10,11,14) 177.7045 -DE/DX = 0.0 ! ! D39 D(9,10,11,15) -40.3356 -DE/DX = 0.0 ! ! D40 D(16,10,11,1) -90.114 -DE/DX = 0.0 ! ! D41 D(16,10,11,14) 21.948 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 16 15:11:12 2015.