Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4352. 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 21-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagainagain2.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt=noeigen freq rb3lyp/6-31g(d) geom=connectivity genchk ----------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=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; 1/11=1,14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=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 -0.25427 0.95155 1.21833 H 0.19181 1.31181 2.14518 H -1.33117 0.81468 1.29992 C 0.2604 1.43222 0. H 1.27827 1.82384 0. C -0.25427 0.95155 -1.21833 H -1.33117 0.81468 -1.29992 H 0.19181 1.31181 -2.14518 C 0.25427 -0.95155 -1.21833 H -0.19181 -1.31181 -2.14518 H 1.33117 -0.81468 -1.29992 C -0.2604 -1.43222 0. H -1.27827 -1.82384 0. C 0.25427 -0.95155 1.21833 H 1.33117 -0.81468 1.29992 H -0.19181 -1.31181 2.14518 Add virtual bond connecting atoms C9 and C6 Dist= 3.72D+00. Add virtual bond connecting atoms C14 and C1 Dist= 3.72D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 estimate D2E/DX2 ! ! R2 R(1,3) 1.0886 estimate D2E/DX2 ! ! R3 R(1,4) 1.4072 estimate D2E/DX2 ! ! R4 R(1,14) 1.9699 estimate D2E/DX2 ! ! R5 R(4,5) 1.0906 estimate D2E/DX2 ! ! R6 R(4,6) 1.4072 estimate D2E/DX2 ! ! R7 R(6,7) 1.0886 estimate D2E/DX2 ! ! R8 R(6,8) 1.0899 estimate D2E/DX2 ! ! R9 R(6,9) 1.9699 estimate D2E/DX2 ! ! R10 R(9,10) 1.0899 estimate D2E/DX2 ! ! R11 R(9,11) 1.0886 estimate D2E/DX2 ! ! R12 R(9,12) 1.4072 estimate D2E/DX2 ! ! R13 R(12,13) 1.0906 estimate D2E/DX2 ! ! R14 R(12,14) 1.4072 estimate D2E/DX2 ! ! R15 R(14,15) 1.0886 estimate D2E/DX2 ! ! R16 R(14,16) 1.0899 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.5013 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.273 estimate D2E/DX2 ! ! A3 A(2,1,14) 102.3383 estimate D2E/DX2 ! ! A4 A(3,1,4) 118.0107 estimate D2E/DX2 ! ! A5 A(3,1,14) 97.6951 estimate D2E/DX2 ! ! A6 A(4,1,14) 103.6258 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.6453 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.9424 estimate D2E/DX2 ! ! A9 A(5,4,6) 117.6453 estimate D2E/DX2 ! ! A10 A(4,6,7) 118.0107 estimate D2E/DX2 ! ! A11 A(4,6,8) 118.273 estimate D2E/DX2 ! ! A12 A(4,6,9) 103.6258 estimate D2E/DX2 ! ! A13 A(7,6,8) 112.5013 estimate D2E/DX2 ! ! A14 A(7,6,9) 97.6951 estimate D2E/DX2 ! ! A15 A(8,6,9) 102.3383 estimate D2E/DX2 ! ! A16 A(6,9,10) 102.3383 estimate D2E/DX2 ! ! A17 A(6,9,11) 97.6951 estimate D2E/DX2 ! ! A18 A(6,9,12) 103.6258 estimate D2E/DX2 ! ! A19 A(10,9,11) 112.5013 estimate D2E/DX2 ! ! A20 A(10,9,12) 118.273 estimate D2E/DX2 ! ! A21 A(11,9,12) 118.0107 estimate D2E/DX2 ! ! A22 A(9,12,13) 117.6453 estimate D2E/DX2 ! ! A23 A(9,12,14) 119.9424 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.6453 estimate D2E/DX2 ! ! A25 A(1,14,12) 103.6258 estimate D2E/DX2 ! ! A26 A(1,14,15) 97.6951 estimate D2E/DX2 ! ! A27 A(1,14,16) 102.3383 estimate D2E/DX2 ! ! A28 A(12,14,15) 118.0107 estimate D2E/DX2 ! ! A29 A(12,14,16) 118.273 estimate D2E/DX2 ! ! A30 A(15,14,16) 112.5013 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 22.5574 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 177.5408 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 163.6628 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -41.3538 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -89.778 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 65.2054 estimate D2E/DX2 ! ! D7 D(2,1,14,12) -177.5403 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -56.1825 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 58.9598 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 67.3175 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -171.3247 estimate D2E/DX2 ! ! D12 D(3,1,14,16) -56.1825 estimate D2E/DX2 ! ! D13 D(4,1,14,12) -54.0403 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 67.3175 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -177.5403 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 41.3538 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -177.5408 estimate D2E/DX2 ! ! D18 D(1,4,6,9) -65.2054 estimate D2E/DX2 ! ! D19 D(5,4,6,7) -163.6628 estimate D2E/DX2 ! ! D20 D(5,4,6,8) -22.5574 estimate D2E/DX2 ! ! D21 D(5,4,6,9) 89.778 estimate D2E/DX2 ! ! D22 D(4,6,9,10) 177.5403 estimate D2E/DX2 ! ! D23 D(4,6,9,11) -67.3175 estimate D2E/DX2 ! ! D24 D(4,6,9,12) 54.0403 estimate D2E/DX2 ! ! D25 D(7,6,9,10) 56.1825 estimate D2E/DX2 ! ! D26 D(7,6,9,11) 171.3247 estimate D2E/DX2 ! ! D27 D(7,6,9,12) -67.3175 estimate D2E/DX2 ! ! D28 D(8,6,9,10) -58.9598 estimate D2E/DX2 ! ! D29 D(8,6,9,11) 56.1825 estimate D2E/DX2 ! ! D30 D(8,6,9,12) 177.5403 estimate D2E/DX2 ! ! D31 D(6,9,12,13) 89.778 estimate D2E/DX2 ! ! D32 D(6,9,12,14) -65.2054 estimate D2E/DX2 ! ! D33 D(10,9,12,13) -22.5574 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -177.5408 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -163.6628 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 41.3538 estimate D2E/DX2 ! ! D37 D(9,12,14,1) 65.2054 estimate D2E/DX2 ! ! D38 D(9,12,14,15) -41.3538 estimate D2E/DX2 ! ! D39 D(9,12,14,16) 177.5408 estimate D2E/DX2 ! ! D40 D(13,12,14,1) -89.778 estimate D2E/DX2 ! ! D41 D(13,12,14,15) 163.6628 estimate D2E/DX2 ! ! D42 D(13,12,14,16) 22.5574 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 -0.254266 0.951555 1.218327 2 1 0 0.191813 1.311811 2.145183 3 1 0 -1.331172 0.814677 1.299923 4 6 0 0.260402 1.432222 0.000000 5 1 0 1.278273 1.823839 0.000000 6 6 0 -0.254266 0.951555 -1.218327 7 1 0 -1.331172 0.814677 -1.299923 8 1 0 0.191813 1.311811 -2.145183 9 6 0 0.254266 -0.951555 -1.218327 10 1 0 -0.191813 -1.311811 -2.145183 11 1 0 1.331172 -0.814677 -1.299923 12 6 0 -0.260402 -1.432222 0.000000 13 1 0 -1.278273 -1.823839 0.000000 14 6 0 0.254266 -0.951555 1.218327 15 1 0 1.331172 -0.814677 1.299923 16 1 0 -0.191813 -1.311811 2.145183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089878 0.000000 3 H 1.088632 1.811378 0.000000 4 C 1.407212 2.149655 2.145756 0.000000 5 H 2.143333 2.458531 3.085029 1.090607 0.000000 6 C 2.436654 3.412034 2.742270 1.407212 2.143333 7 H 2.742270 3.799393 2.599846 2.145756 3.085029 8 H 3.412034 4.290367 3.799393 2.149655 2.458531 9 C 3.133323 4.054618 3.460458 2.677079 3.199331 10 H 4.054618 5.043591 4.205811 3.512269 4.073729 11 H 3.460458 4.205811 4.062274 2.808008 2.941830 12 C 2.677079 3.512269 2.808008 2.911405 3.601312 13 H 3.199331 4.073729 2.941830 3.601312 4.454377 14 C 1.969881 2.446587 2.374836 2.677079 3.199331 15 H 2.374836 2.556278 3.121357 2.808008 2.941830 16 H 2.446587 2.651522 2.556278 3.512269 4.073729 6 7 8 9 10 6 C 0.000000 7 H 1.088632 0.000000 8 H 1.089878 1.811378 0.000000 9 C 1.969881 2.374836 2.446587 0.000000 10 H 2.446587 2.556278 2.651522 1.089878 0.000000 11 H 2.374836 3.121357 2.556278 1.088632 1.811378 12 C 2.677079 2.808008 3.512269 1.407212 2.149655 13 H 3.199331 2.941830 4.073729 2.143333 2.458531 14 C 3.133323 3.460458 4.054618 2.436654 3.412034 15 H 3.460458 4.062274 4.205811 2.742270 3.799393 16 H 4.054618 4.205811 5.043591 3.412034 4.290367 11 12 13 14 15 11 H 0.000000 12 C 2.145756 0.000000 13 H 3.085029 1.090607 0.000000 14 C 2.742270 1.407212 2.143333 0.000000 15 H 2.599846 2.145756 3.085029 1.088632 0.000000 16 H 3.799393 2.149655 2.458531 1.089878 1.811378 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.984940 1.218327 2 1 0 0.523961 1.217829 2.145183 3 1 0 -1.075738 1.130710 1.299923 4 6 0 0.621308 1.316452 0.000000 5 1 0 1.705775 1.432027 0.000000 6 6 0 0.000000 0.984940 -1.218327 7 1 0 -1.075738 1.130710 -1.299923 8 1 0 0.523961 1.217829 -2.145183 9 6 0 0.000000 -0.984940 -1.218327 10 1 0 -0.523961 -1.217829 -2.145183 11 1 0 1.075738 -1.130710 -1.299923 12 6 0 -0.621308 -1.316452 0.000000 13 1 0 -1.705775 -1.432027 0.000000 14 6 0 0.000000 -0.984940 1.218327 15 1 0 1.075738 -1.130710 1.299923 16 1 0 -0.523961 -1.217829 2.145183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5160133 4.0649535 2.4576002 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5814239685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+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= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 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. Initial guess orbital symmetries: Occupied (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BG) (BU) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AU) (AG) (BG) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (BG) (AG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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) = -234.556931556 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18654 -10.18654 -10.18652 -10.18652 -10.16941 Alpha occ. eigenvalues -- -10.16941 -0.80646 -0.74831 -0.69922 -0.62965 Alpha occ. eigenvalues -- -0.55613 -0.54151 -0.46973 -0.44901 -0.43218 Alpha occ. eigenvalues -- -0.40037 -0.37172 -0.36405 -0.35739 -0.34748 Alpha occ. eigenvalues -- -0.33455 -0.26369 -0.19379 Alpha virt. eigenvalues -- -0.01095 0.06292 0.10943 0.11175 0.13034 Alpha virt. eigenvalues -- 0.14639 0.15185 0.15425 0.18922 0.19155 Alpha virt. eigenvalues -- 0.19796 0.19914 0.22338 0.30433 0.31679 Alpha virt. eigenvalues -- 0.35251 0.35298 0.50253 0.51129 0.51629 Alpha virt. eigenvalues -- 0.52406 0.57495 0.57611 0.60935 0.62558 Alpha virt. eigenvalues -- 0.63448 0.64923 0.66883 0.74281 0.74740 Alpha virt. eigenvalues -- 0.79551 0.80651 0.81039 0.83917 0.85959 Alpha virt. eigenvalues -- 0.86132 0.87815 0.90587 0.93795 0.94170 Alpha virt. eigenvalues -- 0.94249 0.96064 0.97656 1.04840 1.16487 Alpha virt. eigenvalues -- 1.17962 1.22280 1.24379 1.37555 1.39630 Alpha virt. eigenvalues -- 1.40442 1.52908 1.56340 1.58506 1.71562 Alpha virt. eigenvalues -- 1.73430 1.74572 1.79983 1.80861 1.89170 Alpha virt. eigenvalues -- 1.95406 2.01544 2.03959 2.08453 2.08600 Alpha virt. eigenvalues -- 2.09162 2.24261 2.24491 2.26326 2.27527 Alpha virt. eigenvalues -- 2.28620 2.29621 2.30968 2.47345 2.51697 Alpha virt. eigenvalues -- 2.58601 2.59387 2.76200 2.79198 2.81388 Alpha virt. eigenvalues -- 2.84755 4.14479 4.25347 4.26653 4.42105 Alpha virt. eigenvalues -- 4.42233 4.50730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092060 0.359570 0.375373 0.552956 -0.053260 -0.047646 2 H 0.359570 0.577412 -0.041732 -0.028110 -0.007264 0.005481 3 H 0.375373 -0.041732 0.575519 -0.033081 0.005614 -0.008055 4 C 0.552956 -0.028110 -0.033081 4.830319 0.377836 0.552956 5 H -0.053260 -0.007264 0.005614 0.377836 0.616928 -0.053260 6 C -0.047646 0.005481 -0.008055 0.552956 -0.053260 5.092060 7 H -0.008055 -0.000121 0.004805 -0.033081 0.005614 0.375373 8 H 0.005481 -0.000205 -0.000121 -0.028110 -0.007264 0.359570 9 C -0.021678 0.000565 -0.000147 -0.039855 -0.001119 0.148517 10 H 0.000565 -0.000002 -0.000044 0.002157 -0.000048 -0.009386 11 H -0.000147 -0.000044 0.000066 -0.007614 0.001519 -0.023301 12 C -0.039855 0.002157 -0.007614 -0.054870 -0.000541 -0.039855 13 H -0.001119 -0.000048 0.001519 -0.000541 0.000027 -0.001119 14 C 0.148517 -0.009386 -0.023301 -0.039855 -0.001119 -0.021678 15 H -0.023301 -0.002081 0.002399 -0.007614 0.001519 -0.000147 16 H -0.009386 -0.000776 -0.002081 0.002157 -0.000048 0.000565 7 8 9 10 11 12 1 C -0.008055 0.005481 -0.021678 0.000565 -0.000147 -0.039855 2 H -0.000121 -0.000205 0.000565 -0.000002 -0.000044 0.002157 3 H 0.004805 -0.000121 -0.000147 -0.000044 0.000066 -0.007614 4 C -0.033081 -0.028110 -0.039855 0.002157 -0.007614 -0.054870 5 H 0.005614 -0.007264 -0.001119 -0.000048 0.001519 -0.000541 6 C 0.375373 0.359570 0.148517 -0.009386 -0.023301 -0.039855 7 H 0.575519 -0.041732 -0.023301 -0.002081 0.002399 -0.007614 8 H -0.041732 0.577412 -0.009386 -0.000776 -0.002081 0.002157 9 C -0.023301 -0.009386 5.092060 0.359570 0.375373 0.552956 10 H -0.002081 -0.000776 0.359570 0.577412 -0.041732 -0.028110 11 H 0.002399 -0.002081 0.375373 -0.041732 0.575519 -0.033081 12 C -0.007614 0.002157 0.552956 -0.028110 -0.033081 4.830319 13 H 0.001519 -0.000048 -0.053260 -0.007264 0.005614 0.377836 14 C -0.000147 0.000565 -0.047646 0.005481 -0.008055 0.552956 15 H 0.000066 -0.000044 -0.008055 -0.000121 0.004805 -0.033081 16 H -0.000044 -0.000002 0.005481 -0.000205 -0.000121 -0.028110 13 14 15 16 1 C -0.001119 0.148517 -0.023301 -0.009386 2 H -0.000048 -0.009386 -0.002081 -0.000776 3 H 0.001519 -0.023301 0.002399 -0.002081 4 C -0.000541 -0.039855 -0.007614 0.002157 5 H 0.000027 -0.001119 0.001519 -0.000048 6 C -0.001119 -0.021678 -0.000147 0.000565 7 H 0.001519 -0.000147 0.000066 -0.000044 8 H -0.000048 0.000565 -0.000044 -0.000002 9 C -0.053260 -0.047646 -0.008055 0.005481 10 H -0.007264 0.005481 -0.000121 -0.000205 11 H 0.005614 -0.008055 0.004805 -0.000121 12 C 0.377836 0.552956 -0.033081 -0.028110 13 H 0.616928 -0.053260 0.005614 -0.007264 14 C -0.053260 5.092060 0.375373 0.359570 15 H 0.005614 0.375373 0.575519 -0.041732 16 H -0.007264 0.359570 -0.041732 0.577412 Mulliken charges: 1 1 C -0.330075 2 H 0.144584 3 H 0.150881 4 C -0.045647 5 H 0.114867 6 C -0.330075 7 H 0.150881 8 H 0.144584 9 C -0.330075 10 H 0.144584 11 H 0.150881 12 C -0.045647 13 H 0.114867 14 C -0.330075 15 H 0.150881 16 H 0.144584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034610 4 C 0.069221 6 C -0.034610 9 C -0.034610 12 C 0.069221 14 C -0.034610 Electronic spatial extent (au): = 571.3364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9466 YY= -42.8287 ZZ= -35.5157 XY= -0.0493 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1504 YY= -4.7317 ZZ= 2.5813 XY= -0.0493 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.5660 YYYY= -374.0348 ZZZZ= -319.7354 XXXY= -29.7927 XXXZ= 0.0000 YYYX= -33.7274 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.7837 XXZZ= -71.6769 YYZZ= -110.4214 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.3219 N-N= 2.305814239685D+02 E-N=-1.003298307230D+03 KE= 2.321954439766D+02 Symmetry AG KE= 7.501900293034D+01 Symmetry BG KE= 3.954414563995D+01 Symmetry AU KE= 4.163889084913D+01 Symmetry BU KE= 7.599340455722D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056534 -0.000112592 0.000149736 2 1 -0.000022182 0.000022626 0.000004804 3 1 0.000046663 0.000027690 -0.000026200 4 6 0.000143653 0.000008808 0.000000000 5 1 -0.000068662 -0.000014597 0.000000000 6 6 -0.000056534 -0.000112592 -0.000149736 7 1 0.000046663 0.000027690 0.000026200 8 1 -0.000022182 0.000022626 -0.000004804 9 6 0.000056534 0.000112592 -0.000149736 10 1 0.000022182 -0.000022626 -0.000004804 11 1 -0.000046663 -0.000027690 0.000026200 12 6 -0.000143653 -0.000008808 0.000000000 13 1 0.000068662 0.000014597 0.000000000 14 6 0.000056534 0.000112592 0.000149736 15 1 -0.000046663 -0.000027690 -0.000026200 16 1 0.000022182 -0.000022626 0.000004804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149736 RMS 0.000068174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123554 RMS 0.000035580 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 --- 0.00752 0.01513 0.02086 0.02183 0.03251 Eigenvalues --- 0.04133 0.04443 0.05732 0.05742 0.06148 Eigenvalues --- 0.06732 0.06813 0.06947 0.07015 0.08026 Eigenvalues --- 0.08041 0.08051 0.08061 0.08385 0.09442 Eigenvalues --- 0.09450 0.11215 0.11734 0.14296 0.14648 Eigenvalues --- 0.14666 0.17060 0.22095 0.34743 0.34743 Eigenvalues --- 0.34827 0.34827 0.34827 0.34827 0.34971 Eigenvalues --- 0.34971 0.34971 0.34971 0.40778 0.41985 Eigenvalues --- 0.44446 0.44446 RFO step: Lambda=-5.80223642D-07 EMin= 7.51540294D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025254 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 3.33D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05957 0.00000 0.00000 0.00001 0.00001 2.05958 R2 2.05722 -0.00005 0.00000 -0.00015 -0.00015 2.05707 R3 2.65924 0.00012 0.00000 0.00028 0.00028 2.65952 R4 3.72254 -0.00006 0.00000 -0.00068 -0.00068 3.72186 R5 2.06095 -0.00007 0.00000 -0.00020 -0.00020 2.06075 R6 2.65924 0.00012 0.00000 0.00028 0.00028 2.65952 R7 2.05722 -0.00005 0.00000 -0.00015 -0.00015 2.05707 R8 2.05957 0.00000 0.00000 0.00001 0.00001 2.05958 R9 3.72254 -0.00006 0.00000 -0.00068 -0.00068 3.72186 R10 2.05957 0.00000 0.00000 0.00001 0.00001 2.05958 R11 2.05722 -0.00005 0.00000 -0.00015 -0.00015 2.05707 R12 2.65924 0.00012 0.00000 0.00028 0.00028 2.65952 R13 2.06095 -0.00007 0.00000 -0.00020 -0.00020 2.06075 R14 2.65924 0.00012 0.00000 0.00028 0.00028 2.65952 R15 2.05722 -0.00005 0.00000 -0.00015 -0.00015 2.05707 R16 2.05957 0.00000 0.00000 0.00001 0.00001 2.05958 A1 1.96352 0.00000 0.00000 -0.00003 -0.00003 1.96349 A2 2.06425 0.00001 0.00000 0.00015 0.00015 2.06440 A3 1.78614 0.00002 0.00000 0.00032 0.00032 1.78646 A4 2.05967 -0.00002 0.00000 -0.00030 -0.00030 2.05938 A5 1.70510 0.00003 0.00000 0.00018 0.00018 1.70528 A6 1.80861 -0.00002 0.00000 -0.00022 -0.00022 1.80839 A7 2.05330 -0.00001 0.00000 0.00005 0.00005 2.05335 A8 2.09339 0.00004 0.00000 0.00015 0.00015 2.09354 A9 2.05330 -0.00001 0.00000 0.00005 0.00005 2.05335 A10 2.05967 -0.00002 0.00000 -0.00030 -0.00030 2.05938 A11 2.06425 0.00001 0.00000 0.00015 0.00015 2.06440 A12 1.80861 -0.00002 0.00000 -0.00022 -0.00022 1.80839 A13 1.96352 0.00000 0.00000 -0.00003 -0.00003 1.96349 A14 1.70510 0.00003 0.00000 0.00018 0.00018 1.70528 A15 1.78614 0.00002 0.00000 0.00032 0.00032 1.78646 A16 1.78614 0.00002 0.00000 0.00032 0.00032 1.78646 A17 1.70510 0.00003 0.00000 0.00018 0.00018 1.70528 A18 1.80861 -0.00002 0.00000 -0.00022 -0.00022 1.80839 A19 1.96352 0.00000 0.00000 -0.00003 -0.00003 1.96349 A20 2.06425 0.00001 0.00000 0.00015 0.00015 2.06440 A21 2.05967 -0.00002 0.00000 -0.00030 -0.00030 2.05938 A22 2.05330 -0.00001 0.00000 0.00005 0.00005 2.05335 A23 2.09339 0.00004 0.00000 0.00015 0.00015 2.09354 A24 2.05330 -0.00001 0.00000 0.00005 0.00005 2.05335 A25 1.80861 -0.00002 0.00000 -0.00022 -0.00022 1.80839 A26 1.70510 0.00003 0.00000 0.00018 0.00018 1.70528 A27 1.78614 0.00002 0.00000 0.00032 0.00032 1.78646 A28 2.05967 -0.00002 0.00000 -0.00030 -0.00030 2.05938 A29 2.06425 0.00001 0.00000 0.00015 0.00015 2.06440 A30 1.96352 0.00000 0.00000 -0.00003 -0.00003 1.96349 D1 0.39370 0.00001 0.00000 0.00003 0.00003 0.39373 D2 3.09867 0.00003 0.00000 0.00068 0.00068 3.09935 D3 2.85646 -0.00002 0.00000 -0.00025 -0.00025 2.85621 D4 -0.72176 0.00001 0.00000 0.00040 0.00040 -0.72136 D5 -1.56692 -0.00001 0.00000 -0.00029 -0.00029 -1.56721 D6 1.13805 0.00002 0.00000 0.00036 0.00036 1.13841 D7 -3.09866 0.00001 0.00000 -0.00025 -0.00025 -3.09891 D8 -0.98057 -0.00001 0.00000 -0.00057 -0.00057 -0.98114 D9 1.02904 0.00000 0.00000 -0.00046 -0.00046 1.02859 D10 1.17491 0.00000 0.00000 -0.00036 -0.00036 1.17456 D11 -2.99018 -0.00002 0.00000 -0.00068 -0.00068 -2.99086 D12 -0.98057 -0.00001 0.00000 -0.00057 -0.00057 -0.98114 D13 -0.94318 0.00002 0.00000 -0.00004 -0.00004 -0.94322 D14 1.17491 0.00000 0.00000 -0.00036 -0.00036 1.17456 D15 -3.09866 0.00001 0.00000 -0.00025 -0.00025 -3.09891 D16 0.72176 -0.00001 0.00000 -0.00040 -0.00040 0.72136 D17 -3.09867 -0.00003 0.00000 -0.00068 -0.00068 -3.09935 D18 -1.13805 -0.00002 0.00000 -0.00036 -0.00036 -1.13841 D19 -2.85646 0.00002 0.00000 0.00025 0.00025 -2.85621 D20 -0.39370 -0.00001 0.00000 -0.00003 -0.00003 -0.39373 D21 1.56692 0.00001 0.00000 0.00029 0.00029 1.56721 D22 3.09866 -0.00001 0.00000 0.00025 0.00025 3.09891 D23 -1.17491 0.00000 0.00000 0.00036 0.00036 -1.17456 D24 0.94318 -0.00002 0.00000 0.00004 0.00004 0.94322 D25 0.98057 0.00001 0.00000 0.00057 0.00057 0.98114 D26 2.99018 0.00002 0.00000 0.00068 0.00068 2.99086 D27 -1.17491 0.00000 0.00000 0.00036 0.00036 -1.17456 D28 -1.02904 0.00000 0.00000 0.00046 0.00046 -1.02859 D29 0.98057 0.00001 0.00000 0.00057 0.00057 0.98114 D30 3.09866 -0.00001 0.00000 0.00025 0.00025 3.09891 D31 1.56692 0.00001 0.00000 0.00029 0.00029 1.56721 D32 -1.13805 -0.00002 0.00000 -0.00036 -0.00036 -1.13841 D33 -0.39370 -0.00001 0.00000 -0.00003 -0.00003 -0.39373 D34 -3.09867 -0.00003 0.00000 -0.00068 -0.00068 -3.09935 D35 -2.85646 0.00002 0.00000 0.00025 0.00025 -2.85621 D36 0.72176 -0.00001 0.00000 -0.00040 -0.00040 0.72136 D37 1.13805 0.00002 0.00000 0.00036 0.00036 1.13841 D38 -0.72176 0.00001 0.00000 0.00040 0.00040 -0.72136 D39 3.09867 0.00003 0.00000 0.00068 0.00068 3.09935 D40 -1.56692 -0.00001 0.00000 -0.00029 -0.00029 -1.56721 D41 2.85646 -0.00002 0.00000 -0.00025 -0.00025 2.85621 D42 0.39370 0.00001 0.00000 0.00003 0.00003 0.39373 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000742 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-2.901273D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.4072 -DE/DX = 0.0001 ! ! R4 R(1,14) 1.9699 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0906 -DE/DX = -0.0001 ! ! R6 R(4,6) 1.4072 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0886 -DE/DX = -0.0001 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,9) 1.9699 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4072 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0906 -DE/DX = -0.0001 ! ! R14 R(12,14) 1.4072 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.0886 -DE/DX = -0.0001 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.5013 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.273 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.3383 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.0107 -DE/DX = 0.0 ! ! A5 A(3,1,14) 97.6951 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.6258 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.6453 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9424 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6453 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.0107 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.273 -DE/DX = 0.0 ! ! A12 A(4,6,9) 103.6258 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.5013 -DE/DX = 0.0 ! ! A14 A(7,6,9) 97.6951 -DE/DX = 0.0 ! ! A15 A(8,6,9) 102.3383 -DE/DX = 0.0 ! ! A16 A(6,9,10) 102.3383 -DE/DX = 0.0 ! ! A17 A(6,9,11) 97.6951 -DE/DX = 0.0 ! ! A18 A(6,9,12) 103.6258 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.5013 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.273 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.0107 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.6453 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9424 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6453 -DE/DX = 0.0 ! ! A25 A(1,14,12) 103.6258 -DE/DX = 0.0 ! ! A26 A(1,14,15) 97.6951 -DE/DX = 0.0 ! ! A27 A(1,14,16) 102.3383 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.0107 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.273 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.5013 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 22.5574 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.5408 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 163.6628 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -41.3538 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -89.778 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 65.2054 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -177.5403 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -56.1825 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 58.9598 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 67.3175 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -171.3247 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -56.1825 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.0403 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 67.3175 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -177.5403 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 41.3538 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -177.5408 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -65.2054 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -163.6628 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -22.5574 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 89.778 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 177.5403 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -67.3175 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 54.0403 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 56.1825 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 171.3247 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -67.3175 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -58.9598 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 56.1825 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 177.5403 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 89.778 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -65.2054 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -22.5574 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -177.5408 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -163.6628 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 41.3538 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 65.2054 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -41.3538 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 177.5408 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -89.778 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 163.6628 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 22.5574 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254266 0.951555 1.218327 2 1 0 0.191813 1.311811 2.145183 3 1 0 -1.331172 0.814677 1.299923 4 6 0 0.260402 1.432222 0.000000 5 1 0 1.278273 1.823839 0.000000 6 6 0 -0.254266 0.951555 -1.218327 7 1 0 -1.331172 0.814677 -1.299923 8 1 0 0.191813 1.311812 -2.145183 9 6 0 0.254266 -0.951555 -1.218327 10 1 0 -0.191813 -1.311811 -2.145183 11 1 0 1.331172 -0.814677 -1.299923 12 6 0 -0.260402 -1.432222 0.000000 13 1 0 -1.278273 -1.823839 0.000000 14 6 0 0.254266 -0.951555 1.218327 15 1 0 1.331172 -0.814677 1.299923 16 1 0 -0.191813 -1.311812 2.145183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089878 0.000000 3 H 1.088632 1.811378 0.000000 4 C 1.407212 2.149655 2.145756 0.000000 5 H 2.143333 2.458531 3.085029 1.090607 0.000000 6 C 2.436654 3.412034 2.742270 1.407212 2.143333 7 H 2.742270 3.799393 2.599846 2.145756 3.085029 8 H 3.412034 4.290367 3.799393 2.149655 2.458531 9 C 3.133323 4.054618 3.460458 2.677079 3.199331 10 H 4.054618 5.043591 4.205811 3.512269 4.073729 11 H 3.460458 4.205811 4.062274 2.808008 2.941830 12 C 2.677079 3.512269 2.808008 2.911405 3.601312 13 H 3.199331 4.073729 2.941830 3.601312 4.454377 14 C 1.969881 2.446587 2.374836 2.677079 3.199331 15 H 2.374836 2.556278 3.121357 2.808008 2.941830 16 H 2.446587 2.651522 2.556278 3.512269 4.073729 6 7 8 9 10 6 C 0.000000 7 H 1.088632 0.000000 8 H 1.089878 1.811378 0.000000 9 C 1.969881 2.374836 2.446587 0.000000 10 H 2.446587 2.556278 2.651522 1.089878 0.000000 11 H 2.374836 3.121357 2.556278 1.088632 1.811378 12 C 2.677079 2.808008 3.512269 1.407212 2.149655 13 H 3.199331 2.941830 4.073729 2.143333 2.458531 14 C 3.133323 3.460458 4.054618 2.436654 3.412034 15 H 3.460458 4.062274 4.205811 2.742270 3.799393 16 H 4.054618 4.205811 5.043591 3.412034 4.290367 11 12 13 14 15 11 H 0.000000 12 C 2.145756 0.000000 13 H 3.085029 1.090607 0.000000 14 C 2.742270 1.407212 2.143333 0.000000 15 H 2.599846 2.145756 3.085029 1.088632 0.000000 16 H 3.799393 2.149655 2.458531 1.089878 1.811378 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.984940 1.218327 2 1 0 0.523961 1.217829 2.145183 3 1 0 -1.075738 1.130710 1.299923 4 6 0 0.621308 1.316452 0.000000 5 1 0 1.705775 1.432027 0.000000 6 6 0 0.000000 0.984940 -1.218327 7 1 0 -1.075738 1.130710 -1.299923 8 1 0 0.523961 1.217829 -2.145183 9 6 0 0.000000 -0.984940 -1.218327 10 1 0 -0.523961 -1.217829 -2.145183 11 1 0 1.075738 -1.130710 -1.299923 12 6 0 -0.621308 -1.316452 0.000000 13 1 0 -1.705775 -1.432027 0.000000 14 6 0 0.000000 -0.984940 1.218327 15 1 0 1.075738 -1.130710 1.299923 16 1 0 -0.523961 -1.217829 2.145183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5160133 4.0649535 2.4576002 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RB3LYP|6-31G(d)|C6H10|PN813|21-Oct -2015|0||# opt=noeigen freq rb3lyp/6-31g(d) geom=connectivity genchk|| Title Card Required||0,1|C,-0.25426602,0.9515547,1.21832704|H,0.191813 46,1.31181149,2.14518332|H,-1.33117169,0.81467701,1.2999232|C,0.260401 5,1.43222248,0.000000005|H,1.27827254,1.82383852,0.0000000064|C,-0.254 26602,0.9515547085,-1.2183270333|H,-1.33117169,0.8146770191,-1.2999231 943|H,0.19181346,1.311811505,-2.1451833108|C,0.25426602,-0.9515547,-1. 21832704|H,-0.19181346,-1.31181149,-2.14518332|H,1.33117169,-0.8146770 1,-1.2999232|C,-0.2604015,-1.43222248,-0.000000005|H,-1.27827254,-1.82 383852,-0.0000000064|C,0.25426602,-0.9515547085,1.2183270333|H,1.33117 169,-0.8146770191,1.2999231943|H,-0.19181346,-1.311811505,2.1451833108 ||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.5569316|RMSD=7.843e-009| RMSF=6.817e-005|Dipole=0.,0.,0.|Quadrupole=1.2760625,-3.1951801,1.9191 176,1.2443573,0.,0.|PG=C02H [SGH(C2H2),X(C4H8)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 11:45:12 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagainagain2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.25426602,0.9515547,1.21832704 H,0,0.19181346,1.31181149,2.14518332 H,0,-1.33117169,0.81467701,1.2999232 C,0,0.2604015,1.43222248,0.000000005 H,0,1.27827254,1.82383852,0.0000000064 C,0,-0.25426602,0.9515547085,-1.2183270333 H,0,-1.33117169,0.8146770191,-1.2999231943 H,0,0.19181346,1.311811505,-2.1451833108 C,0,0.25426602,-0.9515547,-1.21832704 H,0,-0.19181346,-1.31181149,-2.14518332 H,0,1.33117169,-0.81467701,-1.2999232 C,0,-0.2604015,-1.43222248,-0.000000005 H,0,-1.27827254,-1.82383852,-0.0000000064 C,0,0.25426602,-0.9515547085,1.2183270333 H,0,1.33117169,-0.8146770191,1.2999231943 H,0,-0.19181346,-1.311811505,2.1451833108 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4072 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.9699 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4072 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.9699 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4072 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0906 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.4072 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.5013 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.273 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 102.3383 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.0107 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 97.6951 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 103.6258 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.6453 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.9424 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.6453 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.0107 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.273 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 103.6258 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.5013 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 97.6951 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 102.3383 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 102.3383 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 97.6951 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 103.6258 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.5013 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.273 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.0107 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.6453 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 119.9424 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.6453 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 103.6258 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 97.6951 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 102.3383 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.0107 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.273 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.5013 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 22.5574 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.5408 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 163.6628 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -41.3538 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -89.778 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 65.2054 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -177.5403 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -56.1825 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 58.9598 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 67.3175 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -171.3247 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -56.1825 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -54.0403 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 67.3175 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -177.5403 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 41.3538 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -177.5408 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -65.2054 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -163.6628 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -22.5574 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 89.778 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) 177.5403 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -67.3175 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 54.0403 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 56.1825 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 171.3247 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -67.3175 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -58.9598 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 56.1825 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) 177.5403 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 89.778 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -65.2054 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -22.5574 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -177.5408 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -163.6628 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 41.3538 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 65.2054 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -41.3538 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 177.5408 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -89.778 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 163.6628 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 22.5574 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 -0.254266 0.951555 1.218327 2 1 0 0.191813 1.311811 2.145183 3 1 0 -1.331172 0.814677 1.299923 4 6 0 0.260402 1.432222 0.000000 5 1 0 1.278273 1.823839 0.000000 6 6 0 -0.254266 0.951555 -1.218327 7 1 0 -1.331172 0.814677 -1.299923 8 1 0 0.191813 1.311812 -2.145183 9 6 0 0.254266 -0.951555 -1.218327 10 1 0 -0.191813 -1.311811 -2.145183 11 1 0 1.331172 -0.814677 -1.299923 12 6 0 -0.260402 -1.432222 0.000000 13 1 0 -1.278273 -1.823839 0.000000 14 6 0 0.254266 -0.951555 1.218327 15 1 0 1.331172 -0.814677 1.299923 16 1 0 -0.191813 -1.311812 2.145183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089878 0.000000 3 H 1.088632 1.811378 0.000000 4 C 1.407212 2.149655 2.145756 0.000000 5 H 2.143333 2.458531 3.085029 1.090607 0.000000 6 C 2.436654 3.412034 2.742270 1.407212 2.143333 7 H 2.742270 3.799393 2.599846 2.145756 3.085029 8 H 3.412034 4.290367 3.799393 2.149655 2.458531 9 C 3.133323 4.054618 3.460458 2.677079 3.199331 10 H 4.054618 5.043591 4.205811 3.512269 4.073729 11 H 3.460458 4.205811 4.062274 2.808008 2.941830 12 C 2.677079 3.512269 2.808008 2.911405 3.601312 13 H 3.199331 4.073729 2.941830 3.601312 4.454377 14 C 1.969881 2.446587 2.374836 2.677079 3.199331 15 H 2.374836 2.556278 3.121357 2.808008 2.941830 16 H 2.446587 2.651522 2.556278 3.512269 4.073729 6 7 8 9 10 6 C 0.000000 7 H 1.088632 0.000000 8 H 1.089878 1.811378 0.000000 9 C 1.969881 2.374836 2.446587 0.000000 10 H 2.446587 2.556278 2.651522 1.089878 0.000000 11 H 2.374836 3.121357 2.556278 1.088632 1.811378 12 C 2.677079 2.808008 3.512269 1.407212 2.149655 13 H 3.199331 2.941830 4.073729 2.143333 2.458531 14 C 3.133323 3.460458 4.054618 2.436654 3.412034 15 H 3.460458 4.062274 4.205811 2.742270 3.799393 16 H 4.054618 4.205811 5.043591 3.412034 4.290367 11 12 13 14 15 11 H 0.000000 12 C 2.145756 0.000000 13 H 3.085029 1.090607 0.000000 14 C 2.742270 1.407212 2.143333 0.000000 15 H 2.599846 2.145756 3.085029 1.088632 0.000000 16 H 3.799393 2.149655 2.458531 1.089878 1.811378 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.984940 1.218327 2 1 0 0.523961 1.217829 2.145183 3 1 0 -1.075738 1.130710 1.299923 4 6 0 0.621308 1.316452 0.000000 5 1 0 1.705775 1.432027 0.000000 6 6 0 0.000000 0.984940 -1.218327 7 1 0 -1.075738 1.130710 -1.299923 8 1 0 0.523961 1.217829 -2.145183 9 6 0 0.000000 -0.984940 -1.218327 10 1 0 -0.523961 -1.217829 -2.145183 11 1 0 1.075738 -1.130710 -1.299923 12 6 0 -0.621308 -1.316452 0.000000 13 1 0 -1.705775 -1.432027 0.000000 14 6 0 0.000000 -0.984940 1.218327 15 1 0 1.075738 -1.130710 1.299923 16 1 0 -0.523961 -1.217829 2.145183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5160133 4.0649535 2.4576002 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5814239956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+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= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\againagainagain2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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) = -234.556931556 A.U. after 1 cycles NFock= 1 Conv=0.65D-08 -V/T= 2.0102 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 symmetry-blocked form, NReq=23326266. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 8.63D+01 5.44D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 2.10D+01 1.17D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.09D+00 2.04D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.23D-02 2.36D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.19D-04 1.58D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 5.47D-07 1.05D-04. 8 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 1.03D-09 4.79D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.77D-12 2.18D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 3.05D-15 7.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 120 with 18 vectors. Isotropic polarizability for W= 0.000000 67.34 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 (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18654 -10.18654 -10.18652 -10.18652 -10.16941 Alpha occ. eigenvalues -- -10.16941 -0.80646 -0.74831 -0.69922 -0.62965 Alpha occ. eigenvalues -- -0.55613 -0.54151 -0.46973 -0.44901 -0.43218 Alpha occ. eigenvalues -- -0.40037 -0.37172 -0.36405 -0.35739 -0.34748 Alpha occ. eigenvalues -- -0.33455 -0.26369 -0.19379 Alpha virt. eigenvalues -- -0.01095 0.06292 0.10943 0.11175 0.13034 Alpha virt. eigenvalues -- 0.14639 0.15185 0.15425 0.18922 0.19155 Alpha virt. eigenvalues -- 0.19796 0.19914 0.22338 0.30433 0.31679 Alpha virt. eigenvalues -- 0.35251 0.35298 0.50253 0.51129 0.51629 Alpha virt. eigenvalues -- 0.52406 0.57495 0.57611 0.60935 0.62558 Alpha virt. eigenvalues -- 0.63449 0.64923 0.66883 0.74281 0.74740 Alpha virt. eigenvalues -- 0.79551 0.80651 0.81039 0.83917 0.85959 Alpha virt. eigenvalues -- 0.86132 0.87815 0.90587 0.93795 0.94170 Alpha virt. eigenvalues -- 0.94249 0.96064 0.97656 1.04840 1.16487 Alpha virt. eigenvalues -- 1.17962 1.22280 1.24379 1.37555 1.39630 Alpha virt. eigenvalues -- 1.40442 1.52908 1.56340 1.58506 1.71562 Alpha virt. eigenvalues -- 1.73430 1.74572 1.79983 1.80861 1.89170 Alpha virt. eigenvalues -- 1.95406 2.01544 2.03959 2.08453 2.08600 Alpha virt. eigenvalues -- 2.09162 2.24261 2.24491 2.26326 2.27527 Alpha virt. eigenvalues -- 2.28620 2.29621 2.30968 2.47345 2.51697 Alpha virt. eigenvalues -- 2.58601 2.59387 2.76200 2.79198 2.81388 Alpha virt. eigenvalues -- 2.84755 4.14479 4.25347 4.26653 4.42105 Alpha virt. eigenvalues -- 4.42233 4.50730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092059 0.359570 0.375373 0.552956 -0.053260 -0.047646 2 H 0.359570 0.577412 -0.041732 -0.028110 -0.007264 0.005481 3 H 0.375373 -0.041732 0.575519 -0.033081 0.005614 -0.008055 4 C 0.552956 -0.028110 -0.033081 4.830320 0.377836 0.552956 5 H -0.053260 -0.007264 0.005614 0.377836 0.616928 -0.053260 6 C -0.047646 0.005481 -0.008055 0.552956 -0.053260 5.092059 7 H -0.008055 -0.000121 0.004805 -0.033081 0.005614 0.375373 8 H 0.005481 -0.000205 -0.000121 -0.028110 -0.007264 0.359570 9 C -0.021678 0.000565 -0.000147 -0.039855 -0.001119 0.148517 10 H 0.000565 -0.000002 -0.000044 0.002157 -0.000048 -0.009386 11 H -0.000147 -0.000044 0.000066 -0.007614 0.001519 -0.023301 12 C -0.039855 0.002157 -0.007614 -0.054870 -0.000541 -0.039855 13 H -0.001119 -0.000048 0.001519 -0.000541 0.000027 -0.001119 14 C 0.148517 -0.009386 -0.023301 -0.039855 -0.001119 -0.021678 15 H -0.023301 -0.002081 0.002399 -0.007614 0.001519 -0.000147 16 H -0.009386 -0.000776 -0.002081 0.002157 -0.000048 0.000565 7 8 9 10 11 12 1 C -0.008055 0.005481 -0.021678 0.000565 -0.000147 -0.039855 2 H -0.000121 -0.000205 0.000565 -0.000002 -0.000044 0.002157 3 H 0.004805 -0.000121 -0.000147 -0.000044 0.000066 -0.007614 4 C -0.033081 -0.028110 -0.039855 0.002157 -0.007614 -0.054870 5 H 0.005614 -0.007264 -0.001119 -0.000048 0.001519 -0.000541 6 C 0.375373 0.359570 0.148517 -0.009386 -0.023301 -0.039855 7 H 0.575519 -0.041732 -0.023301 -0.002081 0.002399 -0.007614 8 H -0.041732 0.577412 -0.009386 -0.000776 -0.002081 0.002157 9 C -0.023301 -0.009386 5.092059 0.359570 0.375373 0.552956 10 H -0.002081 -0.000776 0.359570 0.577412 -0.041732 -0.028110 11 H 0.002399 -0.002081 0.375373 -0.041732 0.575519 -0.033081 12 C -0.007614 0.002157 0.552956 -0.028110 -0.033081 4.830320 13 H 0.001519 -0.000048 -0.053260 -0.007264 0.005614 0.377836 14 C -0.000147 0.000565 -0.047646 0.005481 -0.008055 0.552956 15 H 0.000066 -0.000044 -0.008055 -0.000121 0.004805 -0.033081 16 H -0.000044 -0.000002 0.005481 -0.000205 -0.000121 -0.028110 13 14 15 16 1 C -0.001119 0.148517 -0.023301 -0.009386 2 H -0.000048 -0.009386 -0.002081 -0.000776 3 H 0.001519 -0.023301 0.002399 -0.002081 4 C -0.000541 -0.039855 -0.007614 0.002157 5 H 0.000027 -0.001119 0.001519 -0.000048 6 C -0.001119 -0.021678 -0.000147 0.000565 7 H 0.001519 -0.000147 0.000066 -0.000044 8 H -0.000048 0.000565 -0.000044 -0.000002 9 C -0.053260 -0.047646 -0.008055 0.005481 10 H -0.007264 0.005481 -0.000121 -0.000205 11 H 0.005614 -0.008055 0.004805 -0.000121 12 C 0.377836 0.552956 -0.033081 -0.028110 13 H 0.616928 -0.053260 0.005614 -0.007264 14 C -0.053260 5.092059 0.375373 0.359570 15 H 0.005614 0.375373 0.575519 -0.041732 16 H -0.007264 0.359570 -0.041732 0.577412 Mulliken charges: 1 1 C -0.330074 2 H 0.144584 3 H 0.150881 4 C -0.045648 5 H 0.114867 6 C -0.330074 7 H 0.150881 8 H 0.144584 9 C -0.330074 10 H 0.144584 11 H 0.150881 12 C -0.045648 13 H 0.114867 14 C -0.330074 15 H 0.150881 16 H 0.144584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034610 4 C 0.069220 6 C -0.034610 9 C -0.034610 12 C 0.069220 14 C -0.034610 APT charges: 1 1 C 0.125937 2 H -0.001928 3 H -0.029187 4 C -0.198877 5 H 0.009233 6 C 0.125937 7 H -0.029187 8 H -0.001928 9 C 0.125937 10 H -0.001928 11 H -0.029187 12 C -0.198877 13 H 0.009233 14 C 0.125937 15 H -0.029187 16 H -0.001928 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094822 4 C -0.189644 6 C 0.094822 9 C 0.094822 12 C -0.189644 14 C 0.094822 Electronic spatial extent (au): = 571.3365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9466 YY= -42.8287 ZZ= -35.5157 XY= -0.0493 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1504 YY= -4.7317 ZZ= 2.5813 XY= -0.0493 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.5660 YYYY= -374.0349 ZZZZ= -319.7355 XXXY= -29.7927 XXXZ= 0.0000 YYYX= -33.7274 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.7838 XXZZ= -71.6769 YYZZ= -110.4214 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.3219 N-N= 2.305814239956D+02 E-N=-1.003298302236D+03 KE= 2.321954421793D+02 Symmetry AG KE= 7.501900267933D+01 Symmetry BG KE= 3.954414503050D+01 Symmetry AU KE= 4.163889009446D+01 Symmetry BU KE= 7.599340437498D+01 Exact polarizability: 57.544 10.094 68.544 0.000 0.000 75.937 Approx polarizability: 90.022 26.834 125.333 0.000 0.000 119.705 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -569.3414 -22.7842 -0.0006 0.0004 0.0009 2.6530 Low frequencies --- 24.9194 194.8861 261.8138 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.9831805 7.9388240 1.9368291 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 AU AU AG Frequencies -- -569.3414 194.8861 261.8047 Red. masses -- 10.5041 2.1514 7.9799 Frc consts -- 2.0061 0.0481 0.3223 IR Inten -- 0.0742 0.8672 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.46 -0.04 0.15 0.00 0.03 0.02 0.39 0.00 2 1 0.04 0.14 0.03 0.32 -0.07 -0.05 0.03 0.24 0.02 3 1 -0.02 -0.11 -0.03 0.18 0.13 0.20 -0.01 0.15 -0.04 4 6 0.00 0.00 0.07 0.00 0.00 -0.06 0.03 0.13 0.00 5 1 0.00 0.00 0.03 0.00 0.00 -0.21 0.04 0.14 0.00 6 6 -0.04 -0.46 -0.04 -0.15 0.00 0.03 0.02 0.39 0.00 7 1 0.02 0.11 -0.03 -0.18 -0.13 0.20 -0.01 0.15 0.04 8 1 -0.04 -0.14 0.03 -0.32 0.07 -0.05 0.03 0.24 -0.02 9 6 0.04 0.46 -0.04 0.15 0.00 0.03 -0.02 -0.39 0.00 10 1 0.04 0.14 0.03 0.32 -0.07 -0.05 -0.03 -0.24 -0.02 11 1 -0.02 -0.11 -0.03 0.18 0.13 0.20 0.01 -0.15 0.04 12 6 0.00 0.00 0.07 0.00 0.00 -0.06 -0.03 -0.13 0.00 13 1 0.00 0.00 0.03 0.00 0.00 -0.21 -0.04 -0.14 0.00 14 6 -0.04 -0.46 -0.04 -0.15 0.00 0.03 -0.02 -0.39 0.00 15 1 0.02 0.11 -0.03 -0.18 -0.13 0.20 0.01 -0.15 -0.04 16 1 -0.04 -0.14 0.03 -0.32 0.07 -0.05 -0.03 -0.24 0.02 4 5 6 BU BG AG Frequencies -- 374.2020 389.2669 438.6309 Red. masses -- 1.9698 4.3263 1.7851 Frc consts -- 0.1625 0.3862 0.2024 IR Inten -- 3.4719 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.06 0.01 0.20 0.17 -0.06 0.01 -0.09 2 1 0.18 -0.02 -0.02 0.09 0.12 0.14 -0.28 0.01 0.03 3 1 0.05 -0.17 0.27 0.02 0.26 0.24 -0.09 -0.01 -0.34 4 6 -0.12 0.11 0.00 0.00 0.00 0.12 0.10 -0.04 0.00 5 1 -0.15 0.39 0.00 0.00 0.00 0.11 0.12 -0.19 0.00 6 6 0.05 -0.05 -0.06 -0.01 -0.20 0.17 -0.06 0.01 0.09 7 1 0.05 -0.17 -0.27 -0.02 -0.26 0.24 -0.09 -0.01 0.34 8 1 0.18 -0.02 0.02 -0.09 -0.12 0.14 -0.28 0.01 -0.03 9 6 0.05 -0.05 0.06 -0.01 -0.20 -0.17 0.06 -0.01 0.09 10 1 0.18 -0.02 -0.02 -0.09 -0.12 -0.14 0.28 -0.01 -0.03 11 1 0.05 -0.17 0.27 -0.02 -0.26 -0.24 0.09 0.01 0.34 12 6 -0.12 0.11 0.00 0.00 0.00 -0.12 -0.10 0.04 0.00 13 1 -0.15 0.39 0.00 0.00 0.00 -0.11 -0.12 0.19 0.00 14 6 0.05 -0.05 -0.06 0.01 0.20 -0.17 0.06 -0.01 -0.09 15 1 0.05 -0.17 -0.27 0.02 0.26 -0.24 0.09 0.01 -0.34 16 1 0.18 -0.02 0.02 0.09 0.12 -0.14 0.28 -0.01 0.03 7 8 9 BU AG AG Frequencies -- 486.9169 514.3867 781.2321 Red. masses -- 1.5401 2.7675 1.3910 Frc consts -- 0.2151 0.4314 0.5002 IR Inten -- 1.3426 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.06 0.07 -0.05 -0.06 -0.02 0.00 -0.03 2 1 0.22 -0.06 -0.03 -0.05 -0.04 0.01 0.08 -0.30 -0.02 3 1 0.04 0.20 0.25 0.06 -0.09 -0.14 0.00 0.13 0.08 4 6 -0.05 -0.09 0.00 0.08 0.23 0.00 -0.02 0.12 0.00 5 1 -0.02 -0.40 0.00 0.04 0.59 0.00 0.05 -0.49 0.00 6 6 0.01 0.05 -0.06 0.07 -0.05 0.06 -0.02 0.00 0.03 7 1 0.04 0.20 -0.25 0.06 -0.09 0.14 0.00 0.13 -0.08 8 1 0.22 -0.06 0.03 -0.05 -0.04 -0.01 0.08 -0.30 0.02 9 6 0.01 0.05 0.06 -0.07 0.05 0.06 0.02 0.00 0.03 10 1 0.22 -0.06 -0.03 0.05 0.04 -0.01 -0.08 0.30 0.02 11 1 0.04 0.20 0.25 -0.06 0.09 0.14 0.00 -0.13 -0.08 12 6 -0.05 -0.09 0.00 -0.08 -0.23 0.00 0.02 -0.12 0.00 13 1 -0.02 -0.40 0.00 -0.04 -0.59 0.00 -0.05 0.49 0.00 14 6 0.01 0.05 -0.06 -0.07 0.05 -0.06 0.02 0.00 -0.03 15 1 0.04 0.20 -0.25 -0.06 0.09 -0.14 0.00 -0.13 0.08 16 1 0.22 -0.06 0.03 0.05 0.04 0.01 -0.08 0.30 -0.02 10 11 12 BU BG AU Frequencies -- 790.7460 829.9933 883.3446 Red. masses -- 1.7359 1.1710 1.1207 Frc consts -- 0.6395 0.4753 0.5152 IR Inten -- 166.1718 0.0000 30.1462 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 0.05 0.01 0.03 -0.02 0.00 -0.04 2 1 -0.02 0.35 -0.03 -0.21 0.25 0.12 0.11 -0.44 -0.01 3 1 -0.01 -0.12 -0.04 0.00 -0.28 -0.21 -0.02 -0.10 0.12 4 6 -0.01 -0.16 0.00 0.00 0.00 0.02 0.00 0.00 0.04 5 1 -0.08 0.43 0.00 0.00 0.00 -0.07 0.00 0.00 0.17 6 6 0.01 0.04 -0.03 -0.05 -0.01 0.03 0.02 0.00 -0.04 7 1 -0.01 -0.12 0.04 0.00 0.28 -0.21 0.02 0.10 0.12 8 1 -0.02 0.35 0.03 0.21 -0.25 0.12 -0.11 0.44 -0.01 9 6 0.01 0.04 0.03 -0.05 -0.01 -0.03 -0.02 0.00 -0.04 10 1 -0.02 0.35 -0.03 0.21 -0.25 -0.12 0.11 -0.44 -0.01 11 1 -0.01 -0.12 -0.04 0.00 0.28 0.21 -0.02 -0.10 0.12 12 6 -0.01 -0.16 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 13 1 -0.08 0.43 0.00 0.00 0.00 0.07 0.00 0.00 0.17 14 6 0.01 0.04 -0.03 0.05 0.01 -0.03 0.02 0.00 -0.04 15 1 -0.01 -0.12 0.04 0.00 -0.28 0.21 0.02 0.10 0.12 16 1 -0.02 0.35 0.03 -0.21 0.25 -0.12 -0.11 0.44 -0.01 13 14 15 AU AG BU Frequencies -- 940.7198 988.6187 990.8280 Red. masses -- 1.2540 1.6867 1.1778 Frc consts -- 0.6539 0.9713 0.6813 IR Inten -- 1.1475 0.0000 19.4828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.00 -0.02 0.03 -0.10 0.03 0.00 0.04 2 1 0.20 0.15 -0.19 0.20 -0.31 -0.15 -0.13 0.24 0.07 3 1 -0.03 0.21 0.29 -0.01 -0.06 0.10 -0.01 -0.25 -0.07 4 6 0.00 0.00 -0.03 -0.01 -0.09 0.00 -0.04 0.04 0.00 5 1 0.00 0.00 0.19 -0.07 0.36 0.00 0.02 -0.45 0.00 6 6 0.07 -0.01 0.00 -0.02 0.03 0.10 0.03 0.00 -0.04 7 1 0.03 -0.21 0.29 -0.01 -0.06 -0.10 -0.01 -0.25 0.07 8 1 -0.20 -0.15 -0.19 0.20 -0.31 0.15 -0.13 0.24 -0.07 9 6 -0.07 0.01 0.00 0.02 -0.03 0.10 0.03 0.00 0.04 10 1 0.20 0.15 -0.19 -0.20 0.31 0.15 -0.13 0.24 0.07 11 1 -0.03 0.21 0.29 0.01 0.06 -0.10 -0.01 -0.25 -0.07 12 6 0.00 0.00 -0.03 0.01 0.09 0.00 -0.04 0.04 0.00 13 1 0.00 0.00 0.19 0.07 -0.36 0.00 0.02 -0.45 0.00 14 6 0.07 -0.01 0.00 0.02 -0.03 -0.10 0.03 0.00 -0.04 15 1 0.03 -0.21 0.29 0.01 0.06 0.10 -0.01 -0.25 0.07 16 1 -0.20 -0.15 -0.19 -0.20 0.31 -0.15 -0.13 0.24 -0.07 16 17 18 BG BU AG Frequencies -- 1002.5918 1036.9972 1053.5455 Red. masses -- 1.0375 1.6590 1.2791 Frc consts -- 0.6145 1.0511 0.8365 IR Inten -- 0.0000 0.2421 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.01 0.03 0.11 0.00 -0.02 -0.07 2 1 -0.14 -0.24 0.16 -0.20 -0.29 0.30 0.15 0.35 -0.24 3 1 0.04 0.23 -0.23 -0.03 -0.07 -0.04 0.03 0.18 0.01 4 6 0.00 0.00 0.00 0.05 -0.01 0.00 -0.03 0.01 0.00 5 1 0.00 0.00 -0.28 0.04 0.15 0.00 -0.02 -0.10 0.00 6 6 -0.02 0.00 0.01 -0.01 0.03 -0.11 0.00 -0.02 0.07 7 1 -0.04 -0.23 -0.23 -0.03 -0.07 0.04 0.03 0.18 -0.01 8 1 0.14 0.24 0.16 -0.20 -0.29 -0.30 0.15 0.35 0.24 9 6 -0.02 0.00 -0.01 -0.01 0.03 0.11 0.00 0.02 0.07 10 1 0.14 0.24 -0.16 -0.20 -0.29 0.30 -0.15 -0.35 0.24 11 1 -0.04 -0.23 0.23 -0.03 -0.07 -0.04 -0.03 -0.18 -0.01 12 6 0.00 0.00 0.00 0.05 -0.01 0.00 0.03 -0.01 0.00 13 1 0.00 0.00 0.28 0.04 0.15 0.00 0.02 0.10 0.00 14 6 0.02 0.00 -0.01 -0.01 0.03 -0.11 0.00 0.02 -0.07 15 1 0.04 0.23 0.23 -0.03 -0.07 0.04 -0.03 -0.18 0.01 16 1 -0.14 -0.24 -0.16 -0.20 -0.29 -0.30 -0.15 -0.35 -0.24 19 20 21 AU BG AG Frequencies -- 1057.6574 1127.4697 1128.2218 Red. masses -- 1.0488 1.2299 1.2086 Frc consts -- 0.6912 0.9211 0.9064 IR Inten -- 1.4245 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.00 -0.07 0.02 -0.05 -0.01 0.03 2 1 -0.07 -0.18 0.09 0.01 0.35 -0.08 -0.03 -0.07 0.04 3 1 0.01 0.42 -0.12 0.04 0.33 -0.06 0.00 0.45 0.02 4 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.04 0.00 0.00 5 1 0.00 0.00 -0.16 0.00 0.00 -0.03 0.01 0.27 0.00 6 6 0.02 -0.02 0.01 0.00 0.07 0.02 -0.05 -0.01 -0.03 7 1 -0.01 -0.42 -0.12 -0.04 -0.33 -0.06 0.00 0.45 -0.02 8 1 0.07 0.18 0.09 -0.01 -0.35 -0.08 -0.03 -0.07 -0.04 9 6 -0.02 0.02 0.01 0.00 0.07 -0.02 0.05 0.01 -0.03 10 1 -0.07 -0.18 0.09 -0.01 -0.35 0.08 0.03 0.07 -0.04 11 1 0.01 0.42 -0.12 -0.04 -0.33 0.06 0.00 -0.45 -0.02 12 6 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.04 0.00 0.00 13 1 0.00 0.00 -0.16 0.00 0.00 0.03 -0.01 -0.27 0.00 14 6 0.02 -0.02 0.01 0.00 -0.07 -0.02 0.05 0.01 0.03 15 1 -0.01 -0.42 -0.12 0.04 0.33 0.06 0.00 -0.45 0.02 16 1 0.07 0.18 0.09 0.01 0.35 0.08 0.03 0.07 0.04 22 23 24 BU AU AG Frequencies -- 1159.4399 1260.5525 1272.7636 Red. masses -- 1.3738 1.4094 1.8648 Frc consts -- 1.0881 1.3195 1.7798 IR Inten -- 0.5485 1.4889 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.06 0.05 -0.02 -0.04 -0.08 -0.01 0.01 2 1 -0.10 0.22 0.06 0.05 0.08 -0.07 0.06 0.11 -0.08 3 1 0.05 0.41 -0.11 0.07 0.17 -0.21 -0.08 -0.19 0.39 4 6 -0.01 0.03 0.00 0.00 0.00 0.09 0.16 0.04 0.00 5 1 0.00 0.04 0.00 0.00 0.00 0.54 0.17 -0.01 0.00 6 6 0.01 -0.07 -0.06 -0.05 0.02 -0.04 -0.08 -0.01 -0.01 7 1 0.05 0.41 0.11 -0.07 -0.17 -0.21 -0.08 -0.19 -0.39 8 1 -0.10 0.22 -0.06 -0.05 -0.08 -0.07 0.06 0.11 0.08 9 6 0.01 -0.07 0.06 0.05 -0.02 -0.04 0.08 0.01 -0.01 10 1 -0.10 0.22 0.06 0.05 0.08 -0.07 -0.06 -0.11 0.08 11 1 0.05 0.41 -0.11 0.07 0.17 -0.21 0.08 0.19 -0.39 12 6 -0.01 0.03 0.00 0.00 0.00 0.09 -0.16 -0.04 0.00 13 1 0.00 0.04 0.00 0.00 0.00 0.54 -0.17 0.01 0.00 14 6 0.01 -0.07 -0.06 -0.05 0.02 -0.04 0.08 0.01 0.01 15 1 0.05 0.41 0.11 -0.07 -0.17 -0.21 0.08 0.19 0.39 16 1 -0.10 0.22 -0.06 -0.05 -0.08 -0.07 -0.06 -0.11 -0.08 25 26 27 BG BU AU Frequencies -- 1297.1163 1302.2882 1439.7340 Red. masses -- 1.2886 2.0177 1.4138 Frc consts -- 1.2774 2.0162 1.7267 IR Inten -- 0.0000 1.6586 0.6023 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 -0.08 -0.03 0.04 -0.03 -0.01 -0.01 2 1 0.04 -0.06 -0.02 0.02 0.22 -0.06 0.26 0.04 -0.20 3 1 0.06 0.08 -0.20 -0.07 -0.08 0.38 -0.03 -0.02 -0.17 4 6 0.00 0.00 0.06 0.16 0.04 0.00 0.00 0.00 0.13 5 1 0.00 0.00 0.61 0.17 0.00 0.00 0.00 0.00 -0.46 6 6 -0.05 -0.01 -0.04 -0.08 -0.03 -0.04 0.03 0.01 -0.01 7 1 -0.06 -0.08 -0.20 -0.07 -0.08 -0.38 0.03 0.02 -0.17 8 1 -0.04 0.06 -0.02 0.02 0.22 0.06 -0.26 -0.04 -0.20 9 6 -0.05 -0.01 0.04 -0.08 -0.03 0.04 -0.03 -0.01 -0.01 10 1 -0.04 0.06 0.02 0.02 0.22 -0.06 0.26 0.04 -0.20 11 1 -0.06 -0.08 0.20 -0.07 -0.08 0.38 -0.03 -0.02 -0.17 12 6 0.00 0.00 -0.06 0.16 0.04 0.00 0.00 0.00 0.13 13 1 0.00 0.00 -0.61 0.17 0.00 0.00 0.00 0.00 -0.46 14 6 0.05 0.01 0.04 -0.08 -0.03 -0.04 0.03 0.01 -0.01 15 1 0.06 0.08 0.20 -0.07 -0.08 -0.38 0.03 0.02 -0.17 16 1 0.04 -0.06 0.02 0.02 0.22 0.06 -0.26 -0.04 -0.20 28 29 30 BG BU AG Frequencies -- 1472.6503 1549.5940 1550.4249 Red. masses -- 1.2304 1.2599 1.2361 Frc consts -- 1.5721 1.7825 1.7506 IR Inten -- 0.0000 7.2907 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.04 0.00 0.06 0.04 0.00 -0.06 2 1 -0.31 0.02 0.19 0.33 -0.01 -0.15 -0.33 0.04 0.15 3 1 0.04 0.10 0.27 -0.07 -0.07 -0.32 0.07 0.07 0.32 4 6 0.00 0.00 -0.09 0.03 0.02 0.00 -0.03 -0.02 0.00 5 1 0.00 0.00 0.26 0.04 0.00 0.00 -0.04 -0.01 0.00 6 6 -0.02 0.01 0.00 -0.04 0.00 -0.06 0.04 0.00 0.06 7 1 -0.04 -0.10 0.27 -0.07 -0.07 0.32 0.07 0.07 -0.32 8 1 0.31 -0.02 0.19 0.33 -0.01 0.15 -0.33 0.04 -0.15 9 6 -0.02 0.01 0.00 -0.04 0.00 0.06 -0.04 0.00 0.06 10 1 0.31 -0.02 -0.19 0.33 -0.01 -0.15 0.33 -0.04 -0.15 11 1 -0.04 -0.10 -0.27 -0.07 -0.07 -0.32 -0.07 -0.07 -0.32 12 6 0.00 0.00 0.09 0.03 0.02 0.00 0.03 0.02 0.00 13 1 0.00 0.00 -0.26 0.04 0.00 0.00 0.04 0.01 0.00 14 6 0.02 -0.01 0.00 -0.04 0.00 -0.06 -0.04 0.00 -0.06 15 1 0.04 0.10 -0.27 -0.07 -0.07 0.32 -0.07 -0.07 0.32 16 1 -0.31 0.02 -0.19 0.33 -0.01 0.15 0.33 -0.04 0.15 31 32 33 AU BG BG Frequencies -- 1556.6302 1610.2217 3127.8496 Red. masses -- 1.6096 2.9188 1.0584 Frc consts -- 2.2980 4.4590 6.1010 IR Inten -- 0.0014 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.08 0.04 0.02 -0.13 -0.01 0.01 0.03 2 1 -0.27 0.08 0.07 -0.22 0.02 0.01 -0.18 -0.07 -0.30 3 1 0.07 0.09 0.34 0.08 0.02 0.31 0.35 -0.04 -0.02 4 6 0.00 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 5 1 0.00 0.00 -0.22 0.00 0.00 -0.32 0.00 0.00 0.00 6 6 -0.03 0.01 -0.08 -0.04 -0.02 -0.13 0.01 -0.01 0.03 7 1 -0.07 -0.09 0.34 -0.08 -0.02 0.31 -0.35 0.04 -0.02 8 1 0.27 -0.08 0.07 0.22 -0.02 0.01 0.18 0.07 -0.30 9 6 0.03 -0.01 -0.08 -0.04 -0.02 0.13 0.01 -0.01 -0.03 10 1 -0.27 0.08 0.07 0.22 -0.02 -0.01 0.18 0.07 0.30 11 1 0.07 0.09 0.34 -0.08 -0.02 -0.31 -0.35 0.04 0.02 12 6 0.00 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 13 1 0.00 0.00 -0.22 0.00 0.00 0.32 0.00 0.00 0.00 14 6 -0.03 0.01 -0.08 0.04 0.02 0.13 -0.01 0.01 -0.03 15 1 -0.07 -0.09 0.34 0.08 0.02 -0.31 0.35 -0.04 0.02 16 1 0.27 -0.08 0.07 -0.22 0.02 -0.01 -0.18 -0.07 0.30 34 35 36 BU AU AG Frequencies -- 3128.9427 3131.9533 3132.5102 Red. masses -- 1.0588 1.0574 1.0606 Frc consts -- 6.1072 6.1109 6.1320 IR Inten -- 25.4249 52.4540 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.02 -0.01 -0.03 0.01 -0.01 -0.03 2 1 -0.18 -0.07 -0.31 0.17 0.07 0.29 0.17 0.07 0.29 3 1 0.30 -0.03 -0.01 -0.36 0.04 0.02 -0.28 0.03 0.01 4 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 5 1 0.22 0.03 0.00 0.00 0.00 0.00 -0.31 -0.04 0.00 6 6 -0.01 0.01 -0.03 -0.02 0.01 -0.03 0.01 -0.01 0.03 7 1 0.30 -0.03 0.01 0.36 -0.04 0.02 -0.28 0.03 -0.01 8 1 -0.18 -0.07 0.31 -0.17 -0.07 0.29 0.17 0.07 -0.29 9 6 -0.01 0.01 0.03 0.02 -0.01 -0.03 -0.01 0.01 0.03 10 1 -0.18 -0.07 -0.31 0.17 0.07 0.29 -0.17 -0.07 -0.29 11 1 0.30 -0.03 -0.01 -0.36 0.04 0.02 0.28 -0.03 -0.01 12 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 13 1 0.22 0.03 0.00 0.00 0.00 0.00 0.31 0.04 0.00 14 6 -0.01 0.01 -0.03 -0.02 0.01 -0.03 -0.01 0.01 -0.03 15 1 0.30 -0.03 0.01 0.36 -0.04 0.02 0.28 -0.03 0.01 16 1 -0.18 -0.07 0.31 -0.17 -0.07 0.29 -0.17 -0.07 0.29 37 38 39 BU AG AU Frequencies -- 3142.9672 3144.3143 3196.1842 Red. masses -- 1.0883 1.0856 1.1148 Frc consts -- 6.3343 6.3236 6.7099 IR Inten -- 21.7590 0.0000 11.5274 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.00 -0.02 2 1 0.02 0.01 0.04 0.05 0.02 0.08 0.17 0.07 0.31 3 1 -0.19 0.02 0.01 -0.23 0.03 0.02 0.34 -0.04 -0.03 4 6 -0.06 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 5 1 0.64 0.07 0.00 0.60 0.07 0.00 0.00 0.00 0.00 6 6 0.02 0.00 0.01 0.02 0.00 0.01 0.04 0.00 -0.02 7 1 -0.19 0.02 -0.01 -0.23 0.03 -0.02 -0.34 0.04 -0.03 8 1 0.02 0.01 -0.04 0.05 0.02 -0.08 -0.17 -0.07 0.31 9 6 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.00 -0.02 10 1 0.02 0.01 0.04 -0.05 -0.02 -0.08 0.17 0.07 0.31 11 1 -0.19 0.02 0.01 0.23 -0.03 -0.02 0.34 -0.04 -0.03 12 6 -0.06 -0.01 0.00 0.05 0.01 0.00 0.00 0.00 0.00 13 1 0.64 0.07 0.00 -0.60 -0.07 0.00 0.00 0.00 0.00 14 6 0.02 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 -0.02 15 1 -0.19 0.02 -0.01 0.23 -0.03 0.02 -0.34 0.04 -0.03 16 1 0.02 0.01 -0.04 -0.05 -0.02 0.08 -0.17 -0.07 0.31 40 41 42 AG BG BU Frequencies -- 3199.5936 3200.2379 3202.5739 Red. masses -- 1.1144 1.1139 1.1120 Frc consts -- 6.7215 6.7215 6.7199 IR Inten -- 0.0000 0.0000 61.8357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 0.04 0.00 0.02 0.04 0.00 0.02 2 1 0.16 0.07 0.30 -0.16 -0.07 -0.30 -0.16 -0.07 -0.28 3 1 0.34 -0.04 -0.03 -0.35 0.05 0.03 -0.35 0.04 0.03 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.15 0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 6 6 -0.04 0.00 0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 7 1 0.34 -0.04 0.03 0.35 -0.05 0.03 -0.35 0.04 -0.03 8 1 0.16 0.07 -0.30 0.16 0.07 -0.30 -0.16 -0.07 0.28 9 6 0.04 0.00 0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 10 1 -0.16 -0.07 -0.30 0.16 0.07 0.30 -0.16 -0.07 -0.28 11 1 -0.34 0.04 0.03 0.35 -0.05 -0.03 -0.35 0.04 0.03 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 -0.15 -0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 14 6 0.04 0.00 -0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 15 1 -0.34 0.04 -0.03 -0.35 0.05 -0.03 -0.35 0.04 -0.03 16 1 -0.16 -0.07 0.30 -0.16 -0.07 0.30 -0.16 -0.07 0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 399.63150 443.97585 734.35101 X 0.24451 0.00000 0.96965 Y 0.96965 0.00000 -0.24451 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21673 0.19509 0.11795 Rotational constants (GHZ): 4.51601 4.06495 2.45760 1 imaginary frequencies ignored. Zero-point vibrational energy 372939.4 (Joules/Mol) 89.13466 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.40 376.68 538.39 560.07 631.09 (Kelvin) 700.56 740.09 1124.02 1137.71 1194.17 1270.93 1353.48 1422.40 1425.58 1442.50 1492.01 1515.82 1521.73 1622.18 1623.26 1668.17 1813.65 1831.22 1866.26 1873.70 2071.45 2118.81 2229.52 2230.71 2239.64 2316.75 4500.27 4501.84 4506.18 4506.98 4522.02 4523.96 4598.59 4603.50 4604.42 4607.78 Zero-point correction= 0.142045 (Hartree/Particle) Thermal correction to Energy= 0.147976 Thermal correction to Enthalpy= 0.148920 Thermal correction to Gibbs Free Energy= 0.113802 Sum of electronic and zero-point Energies= -234.414886 Sum of electronic and thermal Energies= -234.408956 Sum of electronic and thermal Enthalpies= -234.408012 Sum of electronic and thermal Free Energies= -234.443129 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.856 23.291 73.912 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.991 Vibrational 91.079 17.330 9.791 Vibration 1 0.636 1.847 2.181 Vibration 2 0.669 1.743 1.650 Vibration 3 0.745 1.525 1.063 Vibration 4 0.757 1.493 1.003 Vibration 5 0.799 1.386 0.831 Vibration 6 0.843 1.279 0.692 Vibration 7 0.869 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.451610D-52 -52.345237 -120.529362 Total V=0 0.979141D+13 12.990845 29.912527 Vib (Bot) 0.239160D-64 -64.621312 -148.796070 Vib (Bot) 1 0.102512D+01 0.010773 0.024805 Vib (Bot) 2 0.741235D+00 -0.130044 -0.299437 Vib (Bot) 3 0.485126D+00 -0.314146 -0.723347 Vib (Bot) 4 0.461445D+00 -0.335880 -0.773392 Vib (Bot) 5 0.394544D+00 -0.403904 -0.930024 Vib (Bot) 6 0.341437D+00 -0.466689 -1.074592 Vib (Bot) 7 0.315411D+00 -0.501124 -1.153880 Vib (V=0) 0.518526D+01 0.714770 1.645819 Vib (V=0) 1 0.164055D+01 0.214990 0.495033 Vib (V=0) 2 0.139411D+01 0.144296 0.332255 Vib (V=0) 3 0.119667D+01 0.077974 0.179541 Vib (V=0) 4 0.118039D+01 0.072026 0.165845 Vib (V=0) 5 0.113692D+01 0.055729 0.128322 Vib (V=0) 6 0.110546D+01 0.043542 0.100260 Vib (V=0) 7 0.109117D+01 0.037893 0.087252 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.646067D+05 4.810278 11.076074 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056550 -0.000112641 0.000149812 2 1 -0.000022187 0.000022623 0.000004778 3 1 0.000046681 0.000027699 -0.000026212 4 6 0.000143620 0.000008814 0.000000000 5 1 -0.000068639 -0.000014586 0.000000000 6 6 -0.000056550 -0.000112641 -0.000149812 7 1 0.000046681 0.000027699 0.000026212 8 1 -0.000022187 0.000022623 -0.000004778 9 6 0.000056550 0.000112641 -0.000149812 10 1 0.000022187 -0.000022623 -0.000004778 11 1 -0.000046681 -0.000027699 0.000026212 12 6 -0.000143620 -0.000008814 0.000000000 13 1 0.000068639 0.000014586 0.000000000 14 6 0.000056550 0.000112641 0.000149812 15 1 -0.000046681 -0.000027699 -0.000026212 16 1 0.000022187 -0.000022623 0.000004778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149812 RMS 0.000068193 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000123587 RMS 0.000035589 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 --- -0.04065 0.00458 0.00736 0.00927 0.01138 Eigenvalues --- 0.01542 0.02385 0.02564 0.03864 0.04029 Eigenvalues --- 0.04286 0.04565 0.05222 0.05368 0.05483 Eigenvalues --- 0.05717 0.05806 0.05829 0.06028 0.07180 Eigenvalues --- 0.07349 0.07582 0.08818 0.10575 0.11479 Eigenvalues --- 0.13894 0.15081 0.15233 0.34266 0.34794 Eigenvalues --- 0.34934 0.35051 0.35135 0.35227 0.35276 Eigenvalues --- 0.35526 0.35582 0.35684 0.35884 0.41742 Eigenvalues --- 0.45076 0.47128 Eigenvalue 1 is -4.07D-02 should be greater than 0.000000 Eigenvector: R4 R9 R12 R6 R14 1 0.56596 -0.56596 0.11358 0.11358 -0.11358 R3 D2 D39 D17 D34 1 -0.11358 -0.10809 -0.10809 -0.10809 -0.10809 Angle between quadratic step and forces= 65.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057589 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000039 ClnCor: largest displacement from symmetrization is 7.73D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05957 0.00000 0.00000 0.00006 0.00006 2.05963 R2 2.05722 -0.00005 0.00000 -0.00008 -0.00008 2.05713 R3 2.65924 0.00012 0.00000 0.00061 0.00061 2.65986 R4 3.72254 -0.00006 0.00000 -0.00445 -0.00445 3.71808 R5 2.06095 -0.00007 0.00000 -0.00022 -0.00022 2.06073 R6 2.65924 0.00012 0.00000 0.00061 0.00061 2.65986 R7 2.05722 -0.00005 0.00000 -0.00008 -0.00008 2.05713 R8 2.05957 0.00000 0.00000 0.00006 0.00006 2.05963 R9 3.72254 -0.00006 0.00000 -0.00445 -0.00445 3.71808 R10 2.05957 0.00000 0.00000 0.00006 0.00006 2.05963 R11 2.05722 -0.00005 0.00000 -0.00008 -0.00008 2.05713 R12 2.65924 0.00012 0.00000 0.00061 0.00061 2.65986 R13 2.06095 -0.00007 0.00000 -0.00022 -0.00022 2.06073 R14 2.65924 0.00012 0.00000 0.00061 0.00061 2.65986 R15 2.05722 -0.00005 0.00000 -0.00008 -0.00008 2.05713 R16 2.05957 0.00000 0.00000 0.00006 0.00006 2.05963 A1 1.96352 0.00000 0.00000 -0.00042 -0.00042 1.96309 A2 2.06425 0.00001 0.00000 -0.00030 -0.00030 2.06395 A3 1.78614 0.00002 0.00000 0.00097 0.00097 1.78711 A4 2.05967 -0.00002 0.00000 -0.00075 -0.00076 2.05892 A5 1.70510 0.00003 0.00000 0.00098 0.00098 1.70608 A6 1.80861 -0.00002 0.00000 0.00037 0.00037 1.80898 A7 2.05330 -0.00001 0.00000 0.00012 0.00012 2.05342 A8 2.09339 0.00004 0.00000 -0.00047 -0.00047 2.09292 A9 2.05330 -0.00001 0.00000 0.00012 0.00012 2.05342 A10 2.05967 -0.00002 0.00000 -0.00075 -0.00076 2.05892 A11 2.06425 0.00001 0.00000 -0.00030 -0.00030 2.06395 A12 1.80861 -0.00002 0.00000 0.00037 0.00037 1.80898 A13 1.96352 0.00000 0.00000 -0.00042 -0.00042 1.96309 A14 1.70510 0.00003 0.00000 0.00098 0.00098 1.70608 A15 1.78614 0.00002 0.00000 0.00097 0.00097 1.78711 A16 1.78614 0.00002 0.00000 0.00097 0.00097 1.78711 A17 1.70510 0.00003 0.00000 0.00098 0.00098 1.70608 A18 1.80861 -0.00002 0.00000 0.00037 0.00037 1.80898 A19 1.96352 0.00000 0.00000 -0.00042 -0.00042 1.96309 A20 2.06425 0.00001 0.00000 -0.00030 -0.00030 2.06395 A21 2.05967 -0.00002 0.00000 -0.00075 -0.00076 2.05892 A22 2.05330 -0.00001 0.00000 0.00012 0.00012 2.05342 A23 2.09339 0.00004 0.00000 -0.00047 -0.00047 2.09292 A24 2.05330 -0.00001 0.00000 0.00012 0.00012 2.05342 A25 1.80861 -0.00002 0.00000 0.00037 0.00037 1.80898 A26 1.70510 0.00003 0.00000 0.00098 0.00098 1.70608 A27 1.78614 0.00002 0.00000 0.00097 0.00097 1.78711 A28 2.05967 -0.00002 0.00000 -0.00075 -0.00076 2.05892 A29 2.06425 0.00001 0.00000 -0.00030 -0.00030 2.06395 A30 1.96352 0.00000 0.00000 -0.00042 -0.00042 1.96309 D1 0.39370 0.00001 0.00000 0.00132 0.00132 0.39502 D2 3.09867 0.00003 0.00000 0.00081 0.00081 3.09948 D3 2.85646 -0.00002 0.00000 -0.00108 -0.00108 2.85538 D4 -0.72176 0.00001 0.00000 -0.00159 -0.00159 -0.72335 D5 -1.56692 -0.00001 0.00000 0.00002 0.00002 -1.56690 D6 1.13805 0.00002 0.00000 -0.00049 -0.00050 1.13755 D7 -3.09866 0.00001 0.00000 -0.00042 -0.00042 -3.09908 D8 -0.98057 -0.00001 0.00000 -0.00076 -0.00076 -0.98133 D9 1.02904 0.00000 0.00000 -0.00066 -0.00066 1.02838 D10 1.17491 0.00000 0.00000 -0.00052 -0.00052 1.17439 D11 -2.99018 -0.00002 0.00000 -0.00086 -0.00086 -2.99104 D12 -0.98057 -0.00001 0.00000 -0.00076 -0.00076 -0.98133 D13 -0.94318 0.00002 0.00000 -0.00018 -0.00018 -0.94336 D14 1.17491 0.00000 0.00000 -0.00052 -0.00052 1.17439 D15 -3.09866 0.00001 0.00000 -0.00042 -0.00042 -3.09908 D16 0.72176 -0.00001 0.00000 0.00159 0.00159 0.72335 D17 -3.09867 -0.00003 0.00000 -0.00081 -0.00081 -3.09948 D18 -1.13805 -0.00002 0.00000 0.00049 0.00050 -1.13755 D19 -2.85646 0.00002 0.00000 0.00108 0.00108 -2.85538 D20 -0.39370 -0.00001 0.00000 -0.00132 -0.00132 -0.39502 D21 1.56692 0.00001 0.00000 -0.00002 -0.00002 1.56690 D22 3.09866 -0.00001 0.00000 0.00042 0.00042 3.09908 D23 -1.17491 0.00000 0.00000 0.00052 0.00052 -1.17439 D24 0.94318 -0.00002 0.00000 0.00018 0.00018 0.94336 D25 0.98057 0.00001 0.00000 0.00076 0.00076 0.98133 D26 2.99018 0.00002 0.00000 0.00086 0.00086 2.99104 D27 -1.17491 0.00000 0.00000 0.00052 0.00052 -1.17439 D28 -1.02904 0.00000 0.00000 0.00066 0.00066 -1.02838 D29 0.98057 0.00001 0.00000 0.00076 0.00076 0.98133 D30 3.09866 -0.00001 0.00000 0.00042 0.00042 3.09908 D31 1.56692 0.00001 0.00000 -0.00002 -0.00002 1.56690 D32 -1.13805 -0.00002 0.00000 0.00049 0.00050 -1.13755 D33 -0.39370 -0.00001 0.00000 -0.00132 -0.00132 -0.39502 D34 -3.09867 -0.00003 0.00000 -0.00081 -0.00081 -3.09948 D35 -2.85646 0.00002 0.00000 0.00108 0.00108 -2.85538 D36 0.72176 -0.00001 0.00000 0.00159 0.00159 0.72335 D37 1.13805 0.00002 0.00000 -0.00049 -0.00050 1.13755 D38 -0.72176 0.00001 0.00000 -0.00159 -0.00159 -0.72335 D39 3.09867 0.00003 0.00000 0.00081 0.00081 3.09948 D40 -1.56692 -0.00001 0.00000 0.00002 0.00002 -1.56690 D41 2.85646 -0.00002 0.00000 -0.00108 -0.00108 2.85538 D42 0.39370 0.00001 0.00000 0.00132 0.00132 0.39502 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002169 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-6.274388D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RB3LYP|6-31G(d)|C6H10|PN813|21-Oct -2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.25426602,0.9515547,1.21832704|H ,0.19181346,1.31181149,2.14518332|H,-1.33117169,0.81467701,1.2999232|C ,0.2604015,1.43222248,0.0000000053|H,1.27827254,1.82383852,0.000000006 7|C,-0.25426602,0.951554709,-1.218327033|H,-1.33117169,0.8146770196,-1 .299923194|H,0.19181346,1.3118115058,-2.1451833103|C,0.25426602,-0.951 5547,-1.21832704|H,-0.19181346,-1.31181149,-2.14518332|H,1.33117169,-0 .81467701,-1.2999232|C,-0.2604015,-1.43222248,-0.0000000053|H,-1.27827 254,-1.82383852,-0.0000000067|C,0.25426602,-0.951554709,1.218327033|H, 1.33117169,-0.8146770196,1.299923194|H,-0.19181346,-1.3118115058,2.145 1833103||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.5569316|RMSD=6.48 3e-009|RMSF=6.819e-005|ZeroPoint=0.1420451|Thermal=0.1479758|Dipole=0. ,0.,0.|DipoleDeriv=0.1128749,-0.0794763,-0.0781724,0.046088,0.2124021, 0.0452652,0.0642603,0.1355064,0.0525347,0.0187991,-0.0191104,-0.029953 ,-0.011442,0.0576657,-0.1227034,-0.0343909,-0.058287,-0.0822483,-0.109 4415,0.0184434,0.0424133,-0.0275788,0.0098049,-0.0097714,-0.0127833,-0 .028786,0.012075,0.0711483,0.2979965,0.,0.0267715,-0.6904884,0.,0.,0., 0.0227081,-0.1156134,-0.1377098,0.,-0.040906,0.130743,0.,0.,0.,0.01256 92,0.1128749,-0.0794763,0.0781724,0.046088,0.2124021,-0.0452652,-0.064 2603,-0.1355064,0.0525347,-0.1094415,0.0184434,-0.0424133,-0.0275788,0 .0098049,0.0097714,0.0127833,0.028786,0.012075,0.0187991,-0.0191104,0. 029953,-0.011442,0.0576657,0.1227034,0.0343909,0.058287,-0.0822483,0.1 128749,-0.0794764,-0.0781724,0.046088,0.2124021,0.0452652,0.0642603,0. 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 11:45:45 2015.