Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5668. 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. 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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 30-Oct-2015 ****************************************** %chk=H:\Year 3\Labs\Transition structures\jt-fri-chair_ts_guess2-freqAGAIN.chk Default route: MaxDisk=10GB --------------------------------------------------------- # freq rhf/3-21g scrf=check geom=connectivity opt=noeigen --------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=1,116=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=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=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- Molecule Name ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.9693 -1.017 0.313 H -1.223 -1.2813 1.3246 C -1.5513 0.12 -0.2336 H -1.5149 0.261 -1.2979 H -2.433 0.5283 0.2287 C 0.1957 -1.5439 -0.2304 H 0.6454 -2.4038 0.2344 H 0.3369 -1.5026 -1.2945 C 0.9693 1.017 -0.313 H 1.223 1.2813 -1.3246 C 1.5513 -0.12 0.2336 H 1.5149 -0.261 1.2979 H 2.433 -0.5283 -0.2287 C -0.1957 1.5439 0.2304 H -0.6454 2.4038 -0.2344 H -0.3369 1.5026 1.2945 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3893 estimate D2E/DX2 ! ! R3 R(1,6) 1.3893 estimate D2E/DX2 ! ! R4 R(3,4) 1.0742 estimate D2E/DX2 ! ! R5 R(3,5) 1.076 estimate D2E/DX2 ! ! R6 R(3,14) 2.02 estimate D2E/DX2 ! ! R7 R(6,7) 1.076 estimate D2E/DX2 ! ! R8 R(6,8) 1.0742 estimate D2E/DX2 ! ! R9 R(6,11) 2.02 estimate D2E/DX2 ! ! R10 R(9,10) 1.0759 estimate D2E/DX2 ! ! R11 R(9,11) 1.3893 estimate D2E/DX2 ! ! R12 R(9,14) 1.3893 estimate D2E/DX2 ! ! R13 R(11,12) 1.0742 estimate D2E/DX2 ! ! R14 R(11,13) 1.076 estimate D2E/DX2 ! ! R15 R(14,15) 1.076 estimate D2E/DX2 ! ! R16 R(14,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1754 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1855 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.5153 estimate D2E/DX2 ! ! A4 A(1,3,4) 118.8826 estimate D2E/DX2 ! ! A5 A(1,3,5) 118.9966 estimate D2E/DX2 ! ! A6 A(1,3,14) 101.8517 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.8054 estimate D2E/DX2 ! ! A8 A(4,3,14) 96.4489 estimate D2E/DX2 ! ! A9 A(5,3,14) 100.587 estimate D2E/DX2 ! ! A10 A(1,6,7) 118.987 estimate D2E/DX2 ! ! A11 A(1,6,8) 118.8875 estimate D2E/DX2 ! ! A12 A(1,6,11) 101.8624 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8099 estimate D2E/DX2 ! ! A14 A(7,6,11) 100.5818 estimate D2E/DX2 ! ! A15 A(8,6,11) 96.4437 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1754 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1855 estimate D2E/DX2 ! ! A18 A(11,9,14) 120.5153 estimate D2E/DX2 ! ! A19 A(6,11,9) 101.8517 estimate D2E/DX2 ! ! A20 A(6,11,12) 96.4489 estimate D2E/DX2 ! ! A21 A(6,11,13) 100.587 estimate D2E/DX2 ! ! A22 A(9,11,12) 118.8826 estimate D2E/DX2 ! ! A23 A(9,11,13) 118.9966 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.8054 estimate D2E/DX2 ! ! A25 A(3,14,9) 101.8624 estimate D2E/DX2 ! ! A26 A(3,14,15) 100.5818 estimate D2E/DX2 ! ! A27 A(3,14,16) 96.4437 estimate D2E/DX2 ! ! A28 A(9,14,15) 118.987 estimate D2E/DX2 ! ! A29 A(9,14,16) 118.8875 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.8099 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -164.4841 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -18.1 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 91.2259 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 35.8512 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -177.7647 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -68.4387 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 18.1044 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 164.4897 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -91.2182 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 177.7671 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -35.8477 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 68.4444 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 54.9544 estimate D2E/DX2 ! ! D14 D(1,3,14,15) 177.842 estimate D2E/DX2 ! ! D15 D(1,3,14,16) -66.411 estimate D2E/DX2 ! ! D16 D(4,3,14,9) -66.4048 estimate D2E/DX2 ! ! D17 D(4,3,14,15) 56.4828 estimate D2E/DX2 ! ! D18 D(4,3,14,16) 172.2298 estimate D2E/DX2 ! ! D19 D(5,3,14,9) 177.8505 estimate D2E/DX2 ! ! D20 D(5,3,14,15) -59.2619 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 56.4851 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -54.9544 estimate D2E/DX2 ! ! D23 D(1,6,11,12) 66.4048 estimate D2E/DX2 ! ! D24 D(1,6,11,13) -177.8505 estimate D2E/DX2 ! ! D25 D(7,6,11,9) -177.842 estimate D2E/DX2 ! ! D26 D(7,6,11,12) -56.4828 estimate D2E/DX2 ! ! D27 D(7,6,11,13) 59.2619 estimate D2E/DX2 ! ! D28 D(8,6,11,9) 66.411 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -172.2298 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -56.4851 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -91.2259 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 164.4841 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 18.1 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 68.4387 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -35.8512 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 177.7647 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 91.2182 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -18.1044 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -164.4897 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -68.4444 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -177.7671 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 35.8477 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.969300 -1.017000 0.313000 2 1 0 -1.223000 -1.281300 1.324600 3 6 0 -1.551300 0.120000 -0.233600 4 1 0 -1.514900 0.261000 -1.297900 5 1 0 -2.433000 0.528300 0.228700 6 6 0 0.195700 -1.543900 -0.230400 7 1 0 0.645400 -2.403800 0.234400 8 1 0 0.336900 -1.502600 -1.294500 9 6 0 0.969300 1.017000 -0.313000 10 1 0 1.223000 1.281300 -1.324600 11 6 0 1.551300 -0.120000 0.233600 12 1 0 1.514900 -0.261000 1.297900 13 1 0 2.433000 -0.528300 -0.228700 14 6 0 -0.195700 1.543900 0.230400 15 1 0 -0.645400 2.403800 -0.234400 16 1 0 -0.336900 1.502600 1.294500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075896 0.000000 3 C 1.389340 2.121181 0.000000 4 H 2.127431 3.056371 1.074216 0.000000 5 H 2.130135 2.437160 1.076023 1.801351 0.000000 6 C 1.389292 2.121248 2.412588 2.706173 3.378587 7 H 2.129941 2.437101 3.378473 3.757126 4.251328 8 H 2.127445 3.056460 2.706222 2.557237 3.757265 9 C 2.878750 3.573527 2.676628 2.777195 3.479642 10 H 3.573527 4.423584 3.199319 2.921955 4.043029 11 C 2.676628 3.199319 3.146745 3.448512 4.036702 12 H 2.777195 2.921955 3.448512 4.023723 4.165585 13 H 3.479642 4.043029 4.036702 4.165585 5.000357 14 C 2.676469 3.199121 2.020010 2.392033 2.457022 15 H 3.479430 4.042779 2.456908 2.545320 2.632010 16 H 2.776987 2.921674 2.391953 3.106411 2.545354 6 7 8 9 10 6 C 0.000000 7 H 1.075963 0.000000 8 H 1.074222 1.801352 0.000000 9 C 2.676469 3.479430 2.776987 0.000000 10 H 3.199121 4.042779 2.921674 1.075896 0.000000 11 C 2.020010 2.456908 2.391953 1.389340 2.121181 12 H 2.392033 2.545320 3.106411 2.127431 3.056371 13 H 2.457022 2.632010 2.545354 2.130135 2.437160 14 C 3.146433 4.036310 3.448209 1.389292 2.121248 15 H 4.036310 4.999896 4.165175 2.129941 2.437101 16 H 3.448209 4.165175 4.023451 2.127445 3.056460 11 12 13 14 15 11 C 0.000000 12 H 1.074216 0.000000 13 H 1.076023 1.801351 0.000000 14 C 2.412588 2.706173 3.378587 0.000000 15 H 3.378473 3.757126 4.251328 1.075963 0.000000 16 H 2.706222 2.557237 3.757265 1.074222 1.801352 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969300 -1.017000 0.313000 2 1 0 -1.223000 -1.281300 1.324600 3 6 0 -1.551300 0.120000 -0.233600 4 1 0 -1.514900 0.261000 -1.297900 5 1 0 -2.433000 0.528300 0.228700 6 6 0 0.195700 -1.543900 -0.230400 7 1 0 0.645400 -2.403800 0.234400 8 1 0 0.336900 -1.502600 -1.294500 9 6 0 0.969300 1.017000 -0.313000 10 1 0 1.223000 1.281300 -1.324600 11 6 0 1.551300 -0.120000 0.233600 12 1 0 1.514900 -0.261000 1.297900 13 1 0 2.433000 -0.528300 -0.228700 14 6 0 -0.195700 1.543900 0.230400 15 1 0 -0.645400 2.403800 -0.234400 16 1 0 -0.336900 1.502600 1.294500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901276 4.0347665 2.4717691 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7635913581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.619322346 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03221 -0.95529 -0.87204 Alpha occ. eigenvalues -- -0.76462 -0.74764 -0.65467 -0.63080 -0.60687 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50790 -0.50756 -0.50296 Alpha occ. eigenvalues -- -0.47898 -0.33724 -0.28099 Alpha virt. eigenvalues -- 0.14405 0.20690 0.27999 0.28798 0.30968 Alpha virt. eigenvalues -- 0.32790 0.33100 0.34117 0.37752 0.38026 Alpha virt. eigenvalues -- 0.38456 0.38818 0.41870 0.53020 0.53982 Alpha virt. eigenvalues -- 0.57303 0.57357 0.87993 0.88839 0.89378 Alpha virt. eigenvalues -- 0.93604 0.97944 0.98263 1.06955 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09170 1.12131 1.14707 1.20028 Alpha virt. eigenvalues -- 1.26124 1.28949 1.29576 1.31541 1.33173 Alpha virt. eigenvalues -- 1.34294 1.38371 1.40630 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45962 1.48823 1.61271 1.62720 1.67686 Alpha virt. eigenvalues -- 1.77727 1.95868 2.00071 2.28252 2.30806 Alpha virt. eigenvalues -- 2.75377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303760 0.407701 0.438434 -0.049693 -0.044484 0.438453 2 H 0.407701 0.468807 -0.042413 0.002275 -0.002382 -0.042399 3 C 0.438434 -0.042413 5.373278 0.397062 0.387626 -0.112788 4 H -0.049693 0.002275 0.397062 0.474402 -0.024094 0.000554 5 H -0.044484 -0.002382 0.387626 -0.024094 0.471800 0.003385 6 C 0.438453 -0.042399 -0.112788 0.000554 0.003385 5.373269 7 H -0.044506 -0.002383 0.003387 -0.000042 -0.000062 0.387635 8 H -0.049685 0.002274 0.000553 0.001851 -0.000042 0.397072 9 C -0.052742 0.000010 -0.055848 -0.006387 0.001086 -0.055873 10 H 0.000010 0.000004 0.000218 0.000398 -0.000016 0.000219 11 C -0.055848 0.000218 -0.018434 0.000460 0.000187 0.093321 12 H -0.006387 0.000398 0.000460 -0.000005 -0.000011 -0.021023 13 H 0.001086 -0.000016 0.000187 -0.000011 0.000000 -0.010549 14 C -0.055873 0.000219 0.093321 -0.021023 -0.010549 -0.018445 15 H 0.001086 -0.000016 -0.010552 -0.000564 -0.000292 0.000187 16 H -0.006391 0.000398 -0.021029 0.000960 -0.000564 0.000461 7 8 9 10 11 12 1 C -0.044506 -0.049685 -0.052742 0.000010 -0.055848 -0.006387 2 H -0.002383 0.002274 0.000010 0.000004 0.000218 0.000398 3 C 0.003387 0.000553 -0.055848 0.000218 -0.018434 0.000460 4 H -0.000042 0.001851 -0.006387 0.000398 0.000460 -0.000005 5 H -0.000062 -0.000042 0.001086 -0.000016 0.000187 -0.000011 6 C 0.387635 0.397072 -0.055873 0.000219 0.093321 -0.021023 7 H 0.471793 -0.024088 0.001086 -0.000016 -0.010552 -0.000564 8 H -0.024088 0.474386 -0.006391 0.000398 -0.021029 0.000960 9 C 0.001086 -0.006391 5.303760 0.407701 0.438434 -0.049693 10 H -0.000016 0.000398 0.407701 0.468807 -0.042413 0.002275 11 C -0.010552 -0.021029 0.438434 -0.042413 5.373278 0.397062 12 H -0.000564 0.000960 -0.049693 0.002275 0.397062 0.474402 13 H -0.000292 -0.000564 -0.044484 -0.002382 0.387626 -0.024094 14 C 0.000187 0.000461 0.438453 -0.042399 -0.112788 0.000554 15 H 0.000000 -0.000011 -0.044506 -0.002383 0.003387 -0.000042 16 H -0.000011 -0.000005 -0.049685 0.002274 0.000553 0.001851 13 14 15 16 1 C 0.001086 -0.055873 0.001086 -0.006391 2 H -0.000016 0.000219 -0.000016 0.000398 3 C 0.000187 0.093321 -0.010552 -0.021029 4 H -0.000011 -0.021023 -0.000564 0.000960 5 H 0.000000 -0.010549 -0.000292 -0.000564 6 C -0.010549 -0.018445 0.000187 0.000461 7 H -0.000292 0.000187 0.000000 -0.000011 8 H -0.000564 0.000461 -0.000011 -0.000005 9 C -0.044484 0.438453 -0.044506 -0.049685 10 H -0.002382 -0.042399 -0.002383 0.002274 11 C 0.387626 -0.112788 0.003387 0.000553 12 H -0.024094 0.000554 -0.000042 0.001851 13 H 0.471800 0.003385 -0.000062 -0.000042 14 C 0.003385 5.373269 0.387635 0.397072 15 H -0.000062 0.387635 0.471793 -0.024088 16 H -0.000042 0.397072 -0.024088 0.474386 Mulliken charges: 1 1 C -0.224922 2 H 0.207304 3 C -0.433462 4 H 0.223855 5 H 0.218413 6 C -0.433478 7 H 0.218429 8 H 0.223860 9 C -0.224922 10 H 0.207304 11 C -0.433462 12 H 0.223855 13 H 0.218413 14 C -0.433478 15 H 0.218429 16 H 0.223860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017617 3 C 0.008806 6 C 0.008811 9 C -0.017617 11 C 0.008806 14 C 0.008811 Electronic spatial extent (au): = 569.8669 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= -39.8391 YY= -40.2751 ZZ= -36.7799 XY= -4.4103 XZ= -1.2634 YZ= -1.3285 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8744 YY= -1.3104 ZZ= 2.1848 XY= -4.4103 XZ= -1.2634 YZ= -1.3285 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= -343.6185 YYYY= -348.3599 ZZZZ= -86.3891 XXXY= -23.7820 XXXZ= -6.1027 YYYX= -24.8474 YYYZ= -6.1864 ZZZX= 0.3719 ZZZY= 0.6226 XXYY= -122.6407 XXZZ= -70.7070 YYZZ= -70.8917 XXYZ= -2.0058 YYXZ= -1.9602 ZZXY= -2.1496 N-N= 2.317635913581D+02 E-N=-1.001867853609D+03 KE= 2.312267516707D+02 Symmetry AG KE= 1.142143153616D+02 Symmetry AU KE= 1.170124363091D+02 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 -0.000032122 0.000046179 0.000035920 2 1 0.000007817 -0.000010839 -0.000031677 3 6 -0.000010464 -0.000057366 0.000009119 4 1 0.000025375 -0.000007854 -0.000024219 5 1 0.000023277 0.000004526 0.000004878 6 6 -0.000037575 -0.000023454 0.000003222 7 1 0.000032045 -0.000017499 0.000009051 8 1 -0.000018337 0.000018886 -0.000017905 9 6 0.000032122 -0.000046179 -0.000035920 10 1 -0.000007817 0.000010839 0.000031677 11 6 0.000010464 0.000057366 -0.000009119 12 1 -0.000025375 0.000007854 0.000024219 13 1 -0.000023277 -0.000004526 -0.000004878 14 6 0.000037575 0.000023454 -0.000003222 15 1 -0.000032045 0.000017499 -0.000009051 16 1 0.000018337 -0.000018886 0.000017905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057366 RMS 0.000025331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046617 RMS 0.000014530 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 --- 0.00787 0.01614 0.02296 0.02346 0.03457 Eigenvalues --- 0.04454 0.04463 0.05979 0.05989 0.06169 Eigenvalues --- 0.06637 0.06934 0.06948 0.07007 0.07983 Eigenvalues --- 0.07989 0.08000 0.08006 0.08501 0.08684 Eigenvalues --- 0.09237 0.10535 0.11494 0.14268 0.14736 Eigenvalues --- 0.15079 0.16959 0.22074 0.36479 0.36479 Eigenvalues --- 0.36486 0.36486 0.36495 0.36495 0.36702 Eigenvalues --- 0.36702 0.36702 0.36702 0.43183 0.44690 Eigenvalues --- 0.47434 0.47442 RFO step: Lambda=-1.90094718D-07 EMin= 7.87197588D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025099 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.64D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 -0.00003 0.00000 -0.00008 -0.00008 2.03307 R2 2.62547 -0.00005 0.00000 -0.00010 -0.00010 2.62537 R3 2.62538 -0.00002 0.00000 -0.00003 -0.00003 2.62535 R4 2.02997 0.00002 0.00000 0.00006 0.00006 2.03004 R5 2.03339 -0.00002 0.00000 -0.00004 -0.00004 2.03335 R6 3.81726 0.00002 0.00000 0.00025 0.00025 3.81752 R7 2.03328 0.00003 0.00000 0.00009 0.00009 2.03336 R8 2.02998 0.00002 0.00000 0.00004 0.00004 2.03003 R9 3.81726 0.00002 0.00000 0.00025 0.00025 3.81752 R10 2.03315 -0.00003 0.00000 -0.00008 -0.00008 2.03307 R11 2.62547 -0.00005 0.00000 -0.00010 -0.00010 2.62537 R12 2.62538 -0.00002 0.00000 -0.00003 -0.00003 2.62535 R13 2.02997 0.00002 0.00000 0.00006 0.00006 2.03004 R14 2.03339 -0.00002 0.00000 -0.00004 -0.00004 2.03335 R15 2.03328 0.00003 0.00000 0.00009 0.00009 2.03336 R16 2.02998 0.00002 0.00000 0.00004 0.00004 2.03003 A1 2.06255 0.00002 0.00000 0.00025 0.00025 2.06280 A2 2.06273 0.00000 0.00000 0.00009 0.00009 2.06281 A3 2.10339 -0.00001 0.00000 -0.00027 -0.00027 2.10312 A4 2.07489 0.00000 0.00000 -0.00014 -0.00014 2.07475 A5 2.07688 -0.00001 0.00000 0.00005 0.00005 2.07694 A6 1.77765 0.00001 0.00000 0.00009 0.00009 1.77774 A7 1.98628 0.00001 0.00000 0.00016 0.00016 1.98644 A8 1.68335 -0.00001 0.00000 -0.00007 -0.00007 1.68328 A9 1.75557 -0.00002 0.00000 -0.00015 -0.00015 1.75542 A10 2.07671 0.00001 0.00000 0.00024 0.00024 2.07695 A11 2.07498 -0.00001 0.00000 -0.00024 -0.00024 2.07474 A12 1.77783 -0.00001 0.00000 -0.00008 -0.00008 1.77776 A13 1.98636 0.00000 0.00000 0.00009 0.00009 1.98645 A14 1.75548 0.00000 0.00000 -0.00009 -0.00009 1.75540 A15 1.68326 0.00000 0.00000 -0.00001 -0.00001 1.68325 A16 2.06255 0.00002 0.00000 0.00025 0.00025 2.06280 A17 2.06273 0.00000 0.00000 0.00009 0.00009 2.06281 A18 2.10339 -0.00001 0.00000 -0.00027 -0.00027 2.10312 A19 1.77765 0.00001 0.00000 0.00009 0.00009 1.77774 A20 1.68335 -0.00001 0.00000 -0.00007 -0.00007 1.68328 A21 1.75557 -0.00002 0.00000 -0.00015 -0.00015 1.75542 A22 2.07489 0.00000 0.00000 -0.00014 -0.00014 2.07475 A23 2.07688 -0.00001 0.00000 0.00005 0.00005 2.07694 A24 1.98628 0.00001 0.00000 0.00016 0.00016 1.98644 A25 1.77783 -0.00001 0.00000 -0.00008 -0.00008 1.77776 A26 1.75548 0.00000 0.00000 -0.00009 -0.00009 1.75540 A27 1.68326 0.00000 0.00000 -0.00001 -0.00001 1.68325 A28 2.07671 0.00001 0.00000 0.00024 0.00024 2.07695 A29 2.07498 -0.00001 0.00000 -0.00024 -0.00024 2.07474 A30 1.98636 0.00000 0.00000 0.00009 0.00009 1.98645 D1 -2.87079 0.00000 0.00000 -0.00001 -0.00001 -2.87080 D2 -0.31591 0.00001 0.00000 0.00017 0.00017 -0.31573 D3 1.59219 -0.00001 0.00000 0.00007 0.00007 1.59226 D4 0.62572 0.00000 0.00000 -0.00024 -0.00024 0.62549 D5 -3.10258 0.00001 0.00000 -0.00005 -0.00005 -3.10263 D6 -1.19448 -0.00001 0.00000 -0.00015 -0.00015 -1.19464 D7 0.31598 -0.00001 0.00000 -0.00024 -0.00024 0.31574 D8 2.87089 0.00000 0.00000 -0.00005 -0.00005 2.87084 D9 -1.59206 -0.00001 0.00000 -0.00019 -0.00019 -1.59225 D10 3.10262 -0.00001 0.00000 0.00001 0.00001 3.10263 D11 -0.62566 0.00000 0.00000 0.00021 0.00021 -0.62545 D12 1.19458 -0.00001 0.00000 0.00007 0.00007 1.19465 D13 0.95913 0.00001 0.00000 0.00029 0.00029 0.95942 D14 3.10393 0.00002 0.00000 0.00049 0.00049 3.10442 D15 -1.15909 0.00002 0.00000 0.00056 0.00056 -1.15853 D16 -1.15898 0.00001 0.00000 0.00044 0.00044 -1.15855 D17 0.98581 0.00001 0.00000 0.00064 0.00064 0.98645 D18 3.00598 0.00002 0.00000 0.00071 0.00071 3.00669 D19 3.10408 0.00000 0.00000 0.00032 0.00032 3.10440 D20 -1.03432 0.00000 0.00000 0.00052 0.00052 -1.03379 D21 0.98585 0.00001 0.00000 0.00060 0.00060 0.98645 D22 -0.95913 -0.00001 0.00000 -0.00029 -0.00029 -0.95942 D23 1.15898 -0.00001 0.00000 -0.00044 -0.00044 1.15855 D24 -3.10408 0.00000 0.00000 -0.00032 -0.00032 -3.10440 D25 -3.10393 -0.00002 0.00000 -0.00049 -0.00049 -3.10442 D26 -0.98581 -0.00001 0.00000 -0.00064 -0.00064 -0.98645 D27 1.03432 0.00000 0.00000 -0.00052 -0.00052 1.03379 D28 1.15909 -0.00002 0.00000 -0.00056 -0.00056 1.15853 D29 -3.00598 -0.00002 0.00000 -0.00071 -0.00071 -3.00669 D30 -0.98585 -0.00001 0.00000 -0.00060 -0.00060 -0.98645 D31 -1.59219 0.00001 0.00000 -0.00007 -0.00007 -1.59226 D32 2.87079 0.00000 0.00000 0.00001 0.00001 2.87080 D33 0.31591 -0.00001 0.00000 -0.00017 -0.00017 0.31573 D34 1.19448 0.00001 0.00000 0.00015 0.00015 1.19464 D35 -0.62572 0.00000 0.00000 0.00024 0.00024 -0.62549 D36 3.10258 -0.00001 0.00000 0.00005 0.00005 3.10263 D37 1.59206 0.00001 0.00000 0.00019 0.00019 1.59225 D38 -0.31598 0.00001 0.00000 0.00024 0.00024 -0.31574 D39 -2.87089 0.00000 0.00000 0.00005 0.00005 -2.87084 D40 -1.19458 0.00001 0.00000 -0.00007 -0.00007 -1.19465 D41 -3.10262 0.00001 0.00000 -0.00001 -0.00001 -3.10263 D42 0.62566 0.00000 0.00000 -0.00021 -0.00021 0.62545 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000832 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-9.505130D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,14) 2.02 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.02 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R14 R(11,13) 1.076 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1754 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1855 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5153 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8826 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.9966 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8517 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8054 -DE/DX = 0.0 ! ! A8 A(4,3,14) 96.4489 -DE/DX = 0.0 ! ! A9 A(5,3,14) 100.587 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.987 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8875 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8624 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8099 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5818 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4437 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1754 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1855 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5153 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8517 -DE/DX = 0.0 ! ! A20 A(6,11,12) 96.4489 -DE/DX = 0.0 ! ! A21 A(6,11,13) 100.587 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8826 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.9966 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8054 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8624 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5818 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4437 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.987 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8875 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8099 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -164.4841 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -18.1 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2259 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 35.8512 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -177.7647 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4387 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.1044 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.4897 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2182 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7671 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.8477 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4444 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9544 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 177.842 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -66.411 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -66.4048 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.4828 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 172.2298 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 177.8505 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -59.2619 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.4851 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9544 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 66.4048 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -177.8505 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.842 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.4828 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 59.2619 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 66.411 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -172.2298 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.4851 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2259 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 164.4841 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 18.1 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4387 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -35.8512 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 177.7647 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2182 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.1044 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.4897 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4444 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.7671 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 35.8477 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969300 -1.017000 0.313000 2 1 0 -1.223000 -1.281300 1.324600 3 6 0 -1.551300 0.120000 -0.233600 4 1 0 -1.514900 0.261000 -1.297900 5 1 0 -2.433000 0.528300 0.228700 6 6 0 0.195700 -1.543900 -0.230400 7 1 0 0.645400 -2.403800 0.234400 8 1 0 0.336900 -1.502600 -1.294500 9 6 0 0.969300 1.017000 -0.313000 10 1 0 1.223000 1.281300 -1.324600 11 6 0 1.551300 -0.120000 0.233600 12 1 0 1.514900 -0.261000 1.297900 13 1 0 2.433000 -0.528300 -0.228700 14 6 0 -0.195700 1.543900 0.230400 15 1 0 -0.645400 2.403800 -0.234400 16 1 0 -0.336900 1.502600 1.294500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075896 0.000000 3 C 1.389340 2.121181 0.000000 4 H 2.127431 3.056371 1.074216 0.000000 5 H 2.130135 2.437160 1.076023 1.801351 0.000000 6 C 1.389292 2.121248 2.412588 2.706173 3.378587 7 H 2.129941 2.437101 3.378473 3.757126 4.251328 8 H 2.127445 3.056460 2.706222 2.557237 3.757265 9 C 2.878750 3.573527 2.676628 2.777195 3.479642 10 H 3.573527 4.423584 3.199319 2.921955 4.043029 11 C 2.676628 3.199319 3.146745 3.448512 4.036702 12 H 2.777195 2.921955 3.448512 4.023723 4.165585 13 H 3.479642 4.043029 4.036702 4.165585 5.000357 14 C 2.676469 3.199121 2.020010 2.392033 2.457022 15 H 3.479430 4.042779 2.456908 2.545320 2.632010 16 H 2.776987 2.921674 2.391953 3.106411 2.545354 6 7 8 9 10 6 C 0.000000 7 H 1.075963 0.000000 8 H 1.074222 1.801352 0.000000 9 C 2.676469 3.479430 2.776987 0.000000 10 H 3.199121 4.042779 2.921674 1.075896 0.000000 11 C 2.020010 2.456908 2.391953 1.389340 2.121181 12 H 2.392033 2.545320 3.106411 2.127431 3.056371 13 H 2.457022 2.632010 2.545354 2.130135 2.437160 14 C 3.146433 4.036310 3.448209 1.389292 2.121248 15 H 4.036310 4.999896 4.165175 2.129941 2.437101 16 H 3.448209 4.165175 4.023451 2.127445 3.056460 11 12 13 14 15 11 C 0.000000 12 H 1.074216 0.000000 13 H 1.076023 1.801351 0.000000 14 C 2.412588 2.706173 3.378587 0.000000 15 H 3.378473 3.757126 4.251328 1.075963 0.000000 16 H 2.706222 2.557237 3.757265 1.074222 1.801352 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969300 -1.017000 0.313000 2 1 0 -1.223000 -1.281300 1.324600 3 6 0 -1.551300 0.120000 -0.233600 4 1 0 -1.514900 0.261000 -1.297900 5 1 0 -2.433000 0.528300 0.228700 6 6 0 0.195700 -1.543900 -0.230400 7 1 0 0.645400 -2.403800 0.234400 8 1 0 0.336900 -1.502600 -1.294500 9 6 0 0.969300 1.017000 -0.313000 10 1 0 1.223000 1.281300 -1.324600 11 6 0 1.551300 -0.120000 0.233600 12 1 0 1.514900 -0.261000 1.297900 13 1 0 2.433000 -0.528300 -0.228700 14 6 0 -0.195700 1.543900 0.230400 15 1 0 -0.645400 2.403800 -0.234400 16 1 0 -0.336900 1.502600 1.294500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901276 4.0347665 2.4717691 1|1| IMPERIAL COLLEGE-CHWS-148|FOpt|RHF|3-21G|C6H10|JMT12|30-Oct-2015| 0||# freq rhf/3-21g scrf=check geom=connectivity opt=noeigen||Molecule Name||0,1|C,-0.9693,-1.017,0.313|H,-1.223,-1.2813,1.3246|C,-1.5513,0. 12,-0.2336|H,-1.5149,0.261,-1.2979|H,-2.433,0.5283,0.2287|C,0.1957,-1. 5439,-0.2304|H,0.6454,-2.4038,0.2344|H,0.3369,-1.5026,-1.2945|C,0.9693 ,1.017,-0.313|H,1.223,1.2813,-1.3246|C,1.5513,-0.12,0.2336|H,1.5149,-0 .261,1.2979|H,2.433,-0.5283,-0.2287|C,-0.1957,1.5439,0.2304|H,-0.6454, 2.4038,-0.2344|H,-0.3369,1.5026,1.2945||Version=EM64W-G09RevD.01|State =1-AG|HF=-231.6193223|RMSD=5.501e-009|RMSF=2.533e-005|Dipole=0.,0.,0.| Quadrupole=-0.6501017,-0.9742217,1.6243235,-3.2789677,-0.9393026,-0.98 77288|PG=CI [X(C6H10)]||@ ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 14:48:36 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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: "H:\Year 3\Labs\Transition structures\jt-fri-chair_ts_guess2-freqAGAIN.chk" ------------- Molecule Name ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9693,-1.017,0.313 H,0,-1.223,-1.2813,1.3246 C,0,-1.5513,0.12,-0.2336 H,0,-1.5149,0.261,-1.2979 H,0,-2.433,0.5283,0.2287 C,0,0.1957,-1.5439,-0.2304 H,0,0.6454,-2.4038,0.2344 H,0,0.3369,-1.5026,-1.2945 C,0,0.9693,1.017,-0.313 H,0,1.223,1.2813,-1.3246 C,0,1.5513,-0.12,0.2336 H,0,1.5149,-0.261,1.2979 H,0,2.433,-0.5283,-0.2287 C,0,-0.1957,1.5439,0.2304 H,0,-0.6454,2.4038,-0.2344 H,0,-0.3369,1.5026,1.2945 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.02 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.02 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.076 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1754 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1855 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5153 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8826 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.9966 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8517 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8054 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 96.4489 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 100.587 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.987 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8875 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8624 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8099 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 100.5818 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 96.4437 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1754 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1855 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5153 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8517 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 96.4489 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 100.587 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.8826 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.9966 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8054 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8624 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 100.5818 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 96.4437 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.987 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8875 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8099 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -164.4841 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -18.1 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2259 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 35.8512 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -177.7647 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.4387 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 18.1044 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.4897 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2182 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.7671 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -35.8477 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.4444 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.9544 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 177.842 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -66.411 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -66.4048 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 56.4828 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 172.2298 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 177.8505 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -59.2619 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 56.4851 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.9544 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 66.4048 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -177.8505 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -177.842 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -56.4828 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 59.2619 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 66.411 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -172.2298 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -56.4851 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.2259 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 164.4841 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 18.1 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4387 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -35.8512 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 177.7647 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2182 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -18.1044 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -164.4897 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.4444 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.7671 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 35.8477 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 -0.969300 -1.017000 0.313000 2 1 0 -1.223000 -1.281300 1.324600 3 6 0 -1.551300 0.120000 -0.233600 4 1 0 -1.514900 0.261000 -1.297900 5 1 0 -2.433000 0.528300 0.228700 6 6 0 0.195700 -1.543900 -0.230400 7 1 0 0.645400 -2.403800 0.234400 8 1 0 0.336900 -1.502600 -1.294500 9 6 0 0.969300 1.017000 -0.313000 10 1 0 1.223000 1.281300 -1.324600 11 6 0 1.551300 -0.120000 0.233600 12 1 0 1.514900 -0.261000 1.297900 13 1 0 2.433000 -0.528300 -0.228700 14 6 0 -0.195700 1.543900 0.230400 15 1 0 -0.645400 2.403800 -0.234400 16 1 0 -0.336900 1.502600 1.294500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075896 0.000000 3 C 1.389340 2.121181 0.000000 4 H 2.127431 3.056371 1.074216 0.000000 5 H 2.130135 2.437160 1.076023 1.801351 0.000000 6 C 1.389292 2.121248 2.412588 2.706173 3.378587 7 H 2.129941 2.437101 3.378473 3.757126 4.251328 8 H 2.127445 3.056460 2.706222 2.557237 3.757265 9 C 2.878750 3.573527 2.676628 2.777195 3.479642 10 H 3.573527 4.423584 3.199319 2.921955 4.043029 11 C 2.676628 3.199319 3.146745 3.448512 4.036702 12 H 2.777195 2.921955 3.448512 4.023723 4.165585 13 H 3.479642 4.043029 4.036702 4.165585 5.000357 14 C 2.676469 3.199121 2.020010 2.392033 2.457022 15 H 3.479430 4.042779 2.456908 2.545320 2.632010 16 H 2.776987 2.921674 2.391953 3.106411 2.545354 6 7 8 9 10 6 C 0.000000 7 H 1.075963 0.000000 8 H 1.074222 1.801352 0.000000 9 C 2.676469 3.479430 2.776987 0.000000 10 H 3.199121 4.042779 2.921674 1.075896 0.000000 11 C 2.020010 2.456908 2.391953 1.389340 2.121181 12 H 2.392033 2.545320 3.106411 2.127431 3.056371 13 H 2.457022 2.632010 2.545354 2.130135 2.437160 14 C 3.146433 4.036310 3.448209 1.389292 2.121248 15 H 4.036310 4.999896 4.165175 2.129941 2.437101 16 H 3.448209 4.165175 4.023451 2.127445 3.056460 11 12 13 14 15 11 C 0.000000 12 H 1.074216 0.000000 13 H 1.076023 1.801351 0.000000 14 C 2.412588 2.706173 3.378587 0.000000 15 H 3.378473 3.757126 4.251328 1.075963 0.000000 16 H 2.706222 2.557237 3.757265 1.074222 1.801352 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969300 -1.017000 0.313000 2 1 0 -1.223000 -1.281300 1.324600 3 6 0 -1.551300 0.120000 -0.233600 4 1 0 -1.514900 0.261000 -1.297900 5 1 0 -2.433000 0.528300 0.228700 6 6 0 0.195700 -1.543900 -0.230400 7 1 0 0.645400 -2.403800 0.234400 8 1 0 0.336900 -1.502600 -1.294500 9 6 0 0.969300 1.017000 -0.313000 10 1 0 1.223000 1.281300 -1.324600 11 6 0 1.551300 -0.120000 0.233600 12 1 0 1.514900 -0.261000 1.297900 13 1 0 2.433000 -0.528300 -0.228700 14 6 0 -0.195700 1.543900 0.230400 15 1 0 -0.645400 2.403800 -0.234400 16 1 0 -0.336900 1.502600 1.294500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901276 4.0347665 2.4717691 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7635913581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Year 3\Labs\Transition structures\jt-fri-chair_ts_guess2-freqAGAIN.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) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.619322346 A.U. after 1 cycles NFock= 1 Conv=0.60D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.68D+01 2.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.44D+00 3.95D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.67D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.40D-03 1.84D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.27D-05 2.36D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.10D-06 6.23D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.51D-08 4.82D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.19D-10 3.96D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.55D-12 4.92D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.29D-14 7.91D-08. InvSVY: IOpt=1 It= 1 EMax= 7.42D-16 Solved reduced A of dimension 29 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.44D+00 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=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 5.42D-02 9.05D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.76D-03 2.17D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 5.03D-05 1.66D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.35D-07 1.32D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.72D-09 1.46D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 3.84D-11 1.12D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.83D-13 1.20D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.96D-15 7.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 61.62 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) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03221 -0.95529 -0.87204 Alpha occ. eigenvalues -- -0.76462 -0.74764 -0.65467 -0.63080 -0.60687 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50790 -0.50756 -0.50296 Alpha occ. eigenvalues -- -0.47898 -0.33724 -0.28099 Alpha virt. eigenvalues -- 0.14405 0.20690 0.27999 0.28798 0.30968 Alpha virt. eigenvalues -- 0.32790 0.33100 0.34117 0.37752 0.38026 Alpha virt. eigenvalues -- 0.38456 0.38818 0.41870 0.53020 0.53982 Alpha virt. eigenvalues -- 0.57303 0.57357 0.87993 0.88839 0.89378 Alpha virt. eigenvalues -- 0.93604 0.97944 0.98263 1.06955 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09170 1.12131 1.14707 1.20028 Alpha virt. eigenvalues -- 1.26124 1.28949 1.29576 1.31541 1.33173 Alpha virt. eigenvalues -- 1.34294 1.38371 1.40630 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45962 1.48823 1.61271 1.62720 1.67686 Alpha virt. eigenvalues -- 1.77727 1.95868 2.00071 2.28252 2.30806 Alpha virt. eigenvalues -- 2.75377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303760 0.407701 0.438434 -0.049693 -0.044484 0.438453 2 H 0.407701 0.468807 -0.042413 0.002275 -0.002382 -0.042399 3 C 0.438434 -0.042413 5.373278 0.397062 0.387626 -0.112788 4 H -0.049693 0.002275 0.397062 0.474402 -0.024094 0.000554 5 H -0.044484 -0.002382 0.387626 -0.024094 0.471800 0.003385 6 C 0.438453 -0.042399 -0.112788 0.000554 0.003385 5.373269 7 H -0.044506 -0.002383 0.003387 -0.000042 -0.000062 0.387635 8 H -0.049685 0.002274 0.000553 0.001851 -0.000042 0.397072 9 C -0.052742 0.000010 -0.055848 -0.006387 0.001086 -0.055873 10 H 0.000010 0.000004 0.000218 0.000398 -0.000016 0.000219 11 C -0.055848 0.000218 -0.018434 0.000460 0.000187 0.093321 12 H -0.006387 0.000398 0.000460 -0.000005 -0.000011 -0.021023 13 H 0.001086 -0.000016 0.000187 -0.000011 0.000000 -0.010549 14 C -0.055873 0.000219 0.093321 -0.021023 -0.010549 -0.018445 15 H 0.001086 -0.000016 -0.010552 -0.000564 -0.000292 0.000187 16 H -0.006391 0.000398 -0.021029 0.000960 -0.000564 0.000461 7 8 9 10 11 12 1 C -0.044506 -0.049685 -0.052742 0.000010 -0.055848 -0.006387 2 H -0.002383 0.002274 0.000010 0.000004 0.000218 0.000398 3 C 0.003387 0.000553 -0.055848 0.000218 -0.018434 0.000460 4 H -0.000042 0.001851 -0.006387 0.000398 0.000460 -0.000005 5 H -0.000062 -0.000042 0.001086 -0.000016 0.000187 -0.000011 6 C 0.387635 0.397072 -0.055873 0.000219 0.093321 -0.021023 7 H 0.471793 -0.024088 0.001086 -0.000016 -0.010552 -0.000564 8 H -0.024088 0.474386 -0.006391 0.000398 -0.021029 0.000960 9 C 0.001086 -0.006391 5.303760 0.407701 0.438434 -0.049693 10 H -0.000016 0.000398 0.407701 0.468807 -0.042413 0.002275 11 C -0.010552 -0.021029 0.438434 -0.042413 5.373278 0.397062 12 H -0.000564 0.000960 -0.049693 0.002275 0.397062 0.474402 13 H -0.000292 -0.000564 -0.044484 -0.002382 0.387626 -0.024094 14 C 0.000187 0.000461 0.438453 -0.042399 -0.112788 0.000554 15 H 0.000000 -0.000011 -0.044506 -0.002383 0.003387 -0.000042 16 H -0.000011 -0.000005 -0.049685 0.002274 0.000553 0.001851 13 14 15 16 1 C 0.001086 -0.055873 0.001086 -0.006391 2 H -0.000016 0.000219 -0.000016 0.000398 3 C 0.000187 0.093321 -0.010552 -0.021029 4 H -0.000011 -0.021023 -0.000564 0.000960 5 H 0.000000 -0.010549 -0.000292 -0.000564 6 C -0.010549 -0.018445 0.000187 0.000461 7 H -0.000292 0.000187 0.000000 -0.000011 8 H -0.000564 0.000461 -0.000011 -0.000005 9 C -0.044484 0.438453 -0.044506 -0.049685 10 H -0.002382 -0.042399 -0.002383 0.002274 11 C 0.387626 -0.112788 0.003387 0.000553 12 H -0.024094 0.000554 -0.000042 0.001851 13 H 0.471800 0.003385 -0.000062 -0.000042 14 C 0.003385 5.373269 0.387635 0.397072 15 H -0.000062 0.387635 0.471793 -0.024088 16 H -0.000042 0.397072 -0.024088 0.474386 Mulliken charges: 1 1 C -0.224921 2 H 0.207304 3 C -0.433462 4 H 0.223855 5 H 0.218413 6 C -0.433478 7 H 0.218429 8 H 0.223860 9 C -0.224921 10 H 0.207304 11 C -0.433462 12 H 0.223855 13 H 0.218413 14 C -0.433478 15 H 0.218429 16 H 0.223860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017617 3 C 0.008806 6 C 0.008811 9 C -0.017617 11 C 0.008806 14 C 0.008811 APT charges: 1 1 C -0.212667 2 H 0.027424 3 C 0.084374 4 H -0.009747 5 H 0.018019 6 C 0.084285 7 H 0.018040 8 H -0.009728 9 C -0.212667 10 H 0.027424 11 C 0.084374 12 H -0.009747 13 H 0.018019 14 C 0.084285 15 H 0.018040 16 H -0.009728 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185243 3 C 0.092647 6 C 0.092596 9 C -0.185243 11 C 0.092647 14 C 0.092596 Electronic spatial extent (au): = 569.8669 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= -39.8391 YY= -40.2751 ZZ= -36.7799 XY= -4.4103 XZ= -1.2634 YZ= -1.3285 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8744 YY= -1.3104 ZZ= 2.1848 XY= -4.4103 XZ= -1.2634 YZ= -1.3285 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= -343.6185 YYYY= -348.3599 ZZZZ= -86.3891 XXXY= -23.7820 XXXZ= -6.1027 YYYX= -24.8474 YYYZ= -6.1864 ZZZX= 0.3719 ZZZY= 0.6226 XXYY= -122.6407 XXZZ= -70.7070 YYZZ= -70.8917 XXYZ= -2.0058 YYXZ= -1.9602 ZZXY= -2.1496 N-N= 2.317635913581D+02 E-N=-1.001867853672D+03 KE= 2.312267516998D+02 Symmetry AG KE= 1.142143153743D+02 Symmetry AU KE= 1.170124363255D+02 Exact polarizability: 67.585 -3.532 67.215 -4.233 -4.486 50.063 Approx polarizability: 66.492 -2.840 66.186 -5.390 -5.704 46.259 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 --- -818.0003 -3.7625 0.0008 0.0011 0.0013 2.3140 Low frequencies --- 3.6962 209.5462 396.1733 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.1709968 5.4358849 0.4655320 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 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 -- -818.0003 209.5462 396.1733 Red. masses -- 9.8835 2.2185 6.7667 Frc consts -- 3.8964 0.0574 0.6257 IR Inten -- 5.8867 1.5739 0.0000 Raman Activ -- 0.0000 0.0000 16.8562 Depolar (P) -- 0.0000 0.0000 0.3858 Depolar (U) -- 0.0000 0.0000 0.5568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 0.00 0.04 -0.04 0.00 0.14 0.14 0.01 2 1 -0.04 0.04 0.00 0.16 -0.15 0.00 0.18 0.19 0.03 3 6 -0.25 -0.36 -0.05 -0.04 -0.01 0.15 0.23 0.24 0.04 4 1 0.17 0.11 0.05 -0.25 0.02 0.15 0.10 0.12 0.01 5 1 -0.01 0.02 0.04 0.03 -0.04 0.33 0.18 0.17 0.01 6 6 0.35 0.27 0.05 0.01 0.04 -0.15 0.23 0.24 0.03 7 1 -0.02 0.01 -0.04 0.04 -0.03 -0.33 0.16 0.19 0.01 8 1 -0.11 -0.18 -0.05 -0.03 0.25 -0.15 0.12 0.10 0.01 9 6 -0.09 0.09 0.00 0.04 -0.04 0.00 -0.14 -0.14 -0.01 10 1 -0.04 0.04 0.00 0.16 -0.15 0.00 -0.18 -0.19 -0.03 11 6 -0.25 -0.36 -0.05 -0.04 -0.01 0.15 -0.23 -0.24 -0.04 12 1 0.17 0.11 0.05 -0.25 0.02 0.15 -0.10 -0.12 -0.01 13 1 -0.01 0.02 0.04 0.03 -0.04 0.33 -0.18 -0.17 -0.01 14 6 0.35 0.27 0.05 0.01 0.04 -0.15 -0.23 -0.24 -0.03 15 1 -0.02 0.01 -0.04 0.04 -0.03 -0.33 -0.16 -0.19 -0.01 16 1 -0.11 -0.18 -0.05 -0.03 0.25 -0.15 -0.12 -0.10 -0.01 4 5 6 AG AU AG Frequencies -- 419.2882 421.9150 496.8792 Red. masses -- 4.3769 1.9982 1.8036 Frc consts -- 0.4534 0.2096 0.2624 IR Inten -- 0.0000 6.3682 0.0000 Raman Activ -- 17.1991 0.0000 3.8763 Depolar (P) -- 0.7500 0.0000 0.5416 Depolar (U) -- 0.8571 0.0000 0.7027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 0.00 0.06 0.07 0.14 0.00 0.00 0.11 2 1 -0.08 0.07 0.00 0.26 0.27 0.24 0.07 0.07 0.15 3 6 -0.26 -0.02 -0.03 0.01 -0.07 -0.06 0.06 -0.06 -0.06 4 1 -0.34 -0.03 -0.04 0.05 -0.30 -0.09 0.27 -0.23 -0.08 5 1 -0.21 -0.02 0.05 0.00 0.03 -0.16 0.01 0.06 -0.28 6 6 0.01 0.26 0.03 -0.07 0.00 -0.06 -0.07 0.06 -0.06 7 1 0.01 0.21 -0.05 0.03 0.00 -0.16 0.06 0.01 -0.28 8 1 0.01 0.34 0.04 -0.30 0.03 -0.09 -0.24 0.26 -0.08 9 6 0.09 -0.09 0.00 0.06 0.07 0.14 0.00 0.00 -0.11 10 1 0.08 -0.07 0.00 0.26 0.27 0.24 -0.07 -0.07 -0.15 11 6 0.26 0.02 0.03 0.01 -0.07 -0.06 -0.06 0.06 0.06 12 1 0.34 0.03 0.04 0.05 -0.30 -0.09 -0.27 0.23 0.08 13 1 0.21 0.02 -0.05 0.00 0.03 -0.16 -0.01 -0.06 0.28 14 6 -0.01 -0.26 -0.03 -0.07 0.00 -0.06 0.07 -0.06 0.06 15 1 -0.01 -0.21 0.05 0.03 0.00 -0.16 -0.06 -0.01 0.28 16 1 -0.01 -0.34 -0.04 -0.30 0.03 -0.09 0.24 -0.26 0.08 7 8 9 AU AG AU Frequencies -- 528.0799 574.9636 876.1822 Red. masses -- 1.5771 2.6377 1.6034 Frc consts -- 0.2591 0.5138 0.7252 IR Inten -- 1.2976 0.0000 172.1295 Raman Activ -- 0.0000 36.2463 0.0000 Depolar (P) -- 0.0000 0.7496 0.0000 Depolar (U) -- 0.0000 0.8569 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 0.05 -0.15 -0.16 0.02 0.10 0.11 0.01 2 1 -0.25 -0.26 -0.05 -0.40 -0.42 -0.11 -0.23 -0.24 -0.17 3 6 0.08 -0.01 0.00 0.08 0.02 0.08 -0.05 -0.01 0.01 4 1 0.33 -0.05 0.00 0.16 0.01 0.09 0.12 0.08 0.03 5 1 -0.03 0.02 -0.24 0.03 0.05 -0.02 -0.23 -0.28 -0.10 6 6 -0.02 0.08 0.00 0.01 0.08 0.08 -0.01 -0.05 0.01 7 1 0.02 -0.03 -0.24 0.05 0.04 -0.02 -0.27 -0.25 -0.11 8 1 -0.07 0.33 0.00 0.00 0.16 0.09 0.07 0.12 0.03 9 6 -0.07 -0.07 0.05 0.15 0.16 -0.02 0.10 0.11 0.01 10 1 -0.25 -0.26 -0.05 0.40 0.42 0.11 -0.23 -0.24 -0.17 11 6 0.08 -0.01 0.00 -0.08 -0.02 -0.08 -0.05 -0.01 0.01 12 1 0.33 -0.05 0.00 -0.16 -0.01 -0.09 0.12 0.08 0.03 13 1 -0.03 0.02 -0.24 -0.03 -0.05 0.02 -0.23 -0.28 -0.10 14 6 -0.02 0.08 0.00 -0.01 -0.08 -0.08 -0.01 -0.05 0.01 15 1 0.02 -0.03 -0.24 -0.05 -0.04 0.02 -0.27 -0.25 -0.11 16 1 -0.07 0.33 0.00 0.00 -0.16 -0.09 0.07 0.12 0.03 10 11 12 AG AU AG Frequencies -- 876.6447 905.4030 909.6202 Red. masses -- 1.3913 1.1817 1.1448 Frc consts -- 0.6300 0.5707 0.5581 IR Inten -- 0.0000 30.2574 0.0000 Raman Activ -- 9.7598 0.0000 0.7396 Depolar (P) -- 0.7220 0.0000 0.7500 Depolar (U) -- 0.8386 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 -0.05 0.04 -0.04 0.00 0.01 -0.01 0.00 2 1 0.29 0.30 0.15 0.08 -0.08 0.00 -0.05 0.04 0.00 3 6 0.03 -0.02 -0.02 -0.04 0.01 -0.01 0.03 0.00 -0.04 4 1 -0.14 -0.06 -0.03 -0.10 -0.15 -0.04 -0.34 -0.07 -0.07 5 1 0.23 0.21 0.15 -0.28 -0.32 -0.16 0.22 0.08 0.25 6 6 -0.02 0.03 -0.02 -0.01 0.04 0.01 0.01 -0.03 0.04 7 1 0.20 0.24 0.15 0.31 0.29 0.16 -0.07 -0.23 -0.25 8 1 -0.05 -0.14 -0.03 0.15 0.11 0.04 0.06 0.34 0.07 9 6 0.08 0.08 0.05 0.04 -0.04 0.00 -0.01 0.01 0.00 10 1 -0.29 -0.30 -0.15 0.08 -0.08 0.00 0.05 -0.04 0.00 11 6 -0.03 0.02 0.02 -0.04 0.01 -0.01 -0.03 0.00 0.04 12 1 0.14 0.06 0.03 -0.10 -0.15 -0.04 0.34 0.07 0.07 13 1 -0.23 -0.21 -0.15 -0.28 -0.32 -0.16 -0.22 -0.08 -0.25 14 6 0.02 -0.03 0.02 -0.01 0.04 0.01 -0.01 0.03 -0.04 15 1 -0.20 -0.24 -0.15 0.31 0.29 0.16 0.07 0.23 0.25 16 1 0.05 0.14 0.03 0.15 0.11 0.04 -0.06 -0.34 -0.07 13 14 15 AU AG AU Frequencies -- 1019.1621 1087.0746 1097.1122 Red. masses -- 1.2976 1.9489 1.2741 Frc consts -- 0.7941 1.3569 0.9035 IR Inten -- 3.4694 0.0000 38.3580 Raman Activ -- 0.0000 36.5758 0.0000 Depolar (P) -- 0.0000 0.1279 0.0000 Depolar (U) -- 0.0000 0.2267 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.07 -0.07 0.01 -0.03 -0.03 -0.03 2 1 0.14 -0.14 0.00 0.23 0.24 0.18 0.29 0.31 0.15 3 6 -0.01 0.01 0.08 -0.07 0.11 0.02 -0.05 0.04 0.02 4 1 0.37 -0.03 0.09 0.05 -0.08 -0.01 0.23 0.12 0.04 5 1 -0.12 0.09 -0.23 -0.26 0.04 -0.28 -0.18 0.01 -0.20 6 6 -0.01 0.01 -0.08 0.11 -0.06 0.02 0.04 -0.05 0.02 7 1 -0.10 0.12 0.22 0.06 -0.26 -0.28 0.02 -0.18 -0.20 8 1 0.05 -0.37 -0.09 -0.08 0.04 -0.01 0.11 0.23 0.04 9 6 -0.01 0.01 0.00 0.07 0.07 -0.01 -0.03 -0.03 -0.03 10 1 0.14 -0.14 0.00 -0.23 -0.24 -0.18 0.29 0.31 0.15 11 6 -0.01 0.01 0.08 0.07 -0.11 -0.02 -0.05 0.04 0.02 12 1 0.37 -0.03 0.09 -0.05 0.08 0.01 0.23 0.12 0.04 13 1 -0.12 0.09 -0.23 0.26 -0.04 0.28 -0.18 0.01 -0.20 14 6 -0.01 0.01 -0.08 -0.11 0.06 -0.02 0.04 -0.05 0.02 15 1 -0.10 0.12 0.22 -0.06 0.26 0.28 0.02 -0.18 -0.20 16 1 0.05 -0.37 -0.09 0.08 -0.04 0.01 0.11 0.23 0.04 16 17 18 AG AU AU Frequencies -- 1107.4584 1135.2998 1137.3862 Red. masses -- 1.0524 1.7021 1.0262 Frc consts -- 0.7605 1.2926 0.7821 IR Inten -- 0.0000 4.3635 2.7789 Raman Activ -- 3.5591 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.07 0.00 0.00 0.00 2 1 0.19 -0.18 0.00 0.22 0.23 0.05 -0.12 0.11 0.00 3 6 -0.02 0.00 0.03 0.09 -0.06 0.02 0.02 0.00 0.01 4 1 0.02 -0.34 -0.02 0.01 0.05 0.04 0.12 0.38 0.07 5 1 0.06 0.29 -0.10 -0.02 -0.41 0.10 -0.07 -0.25 0.06 6 6 0.00 0.02 -0.03 -0.07 0.09 0.02 0.00 -0.02 -0.01 7 1 -0.29 -0.07 0.10 -0.41 -0.04 0.10 0.25 0.09 -0.06 8 1 0.34 -0.01 0.02 0.04 0.02 0.04 -0.37 -0.13 -0.07 9 6 0.00 0.00 0.00 -0.01 -0.01 -0.07 0.00 0.00 0.00 10 1 -0.19 0.18 0.00 0.22 0.23 0.05 -0.12 0.11 0.00 11 6 0.02 0.00 -0.03 0.09 -0.06 0.02 0.02 0.00 0.01 12 1 -0.02 0.34 0.02 0.01 0.05 0.04 0.12 0.38 0.07 13 1 -0.06 -0.29 0.10 -0.02 -0.41 0.10 -0.07 -0.25 0.06 14 6 0.00 -0.02 0.03 -0.07 0.09 0.02 0.00 -0.02 -0.01 15 1 0.29 0.07 -0.10 -0.41 -0.04 0.10 0.25 0.09 -0.06 16 1 -0.34 0.01 -0.02 0.04 0.02 0.04 -0.37 -0.13 -0.07 19 20 21 AG AG AG Frequencies -- 1165.0093 1222.0291 1247.5193 Red. masses -- 1.2570 1.1710 1.2330 Frc consts -- 1.0051 1.0303 1.1306 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0246 12.6806 7.7125 Depolar (P) -- 0.6664 0.0870 0.7500 Depolar (U) -- 0.7998 0.1601 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 0.00 0.00 0.04 0.02 -0.01 0.00 2 1 0.14 0.14 0.04 -0.19 -0.20 -0.07 -0.01 0.01 0.00 3 6 0.06 -0.02 0.02 0.00 0.04 -0.04 -0.03 -0.06 -0.02 4 1 -0.11 -0.12 0.00 -0.32 -0.30 -0.11 0.20 0.27 0.04 5 1 -0.13 -0.42 0.01 0.01 0.04 -0.01 0.19 0.30 0.08 6 6 -0.02 0.06 0.02 0.04 0.00 -0.04 0.06 0.04 0.02 7 1 -0.42 -0.15 0.01 0.04 0.01 -0.01 -0.29 -0.21 -0.08 8 1 -0.12 -0.11 0.00 -0.28 -0.33 -0.11 -0.26 -0.21 -0.04 9 6 0.02 0.02 0.04 0.00 0.00 -0.04 -0.02 0.01 0.00 10 1 -0.14 -0.14 -0.04 0.19 0.20 0.07 0.01 -0.01 0.00 11 6 -0.06 0.02 -0.02 0.00 -0.04 0.04 0.03 0.06 0.02 12 1 0.11 0.12 0.00 0.32 0.30 0.11 -0.20 -0.27 -0.04 13 1 0.13 0.42 -0.01 -0.01 -0.04 0.01 -0.19 -0.30 -0.08 14 6 0.02 -0.06 -0.02 -0.04 0.00 0.04 -0.06 -0.04 -0.02 15 1 0.42 0.15 -0.01 -0.04 -0.01 0.01 0.29 0.21 0.08 16 1 0.12 0.11 0.00 0.28 0.33 0.11 0.26 0.21 0.04 22 23 24 AU AU AG Frequencies -- 1267.2799 1367.9147 1391.3801 Red. masses -- 1.3421 1.4597 1.8711 Frc consts -- 1.2699 1.6092 2.1342 IR Inten -- 6.1962 2.9552 0.0000 Raman Activ -- 0.0000 0.0000 23.8968 Depolar (P) -- 0.0000 0.0000 0.2112 Depolar (U) -- 0.0000 0.0000 0.3488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.07 0.00 -0.04 -0.05 0.14 2 1 -0.02 -0.02 0.00 0.38 -0.36 0.00 -0.01 -0.01 0.17 3 6 0.02 0.08 0.02 -0.04 0.02 -0.06 0.01 0.02 -0.08 4 1 -0.22 -0.34 -0.05 -0.01 0.27 -0.03 -0.15 0.41 -0.03 5 1 -0.18 -0.15 -0.13 0.03 0.16 -0.02 -0.01 -0.15 0.06 6 6 0.08 0.02 0.02 -0.03 0.04 0.06 0.02 0.01 -0.08 7 1 -0.14 -0.19 -0.13 -0.16 -0.04 0.02 -0.15 -0.02 0.06 8 1 -0.33 -0.24 -0.05 -0.27 -0.01 0.03 0.41 -0.13 -0.03 9 6 -0.02 -0.02 -0.01 0.07 -0.07 0.00 0.04 0.05 -0.14 10 1 -0.02 -0.02 0.00 0.38 -0.36 0.00 0.01 0.01 -0.17 11 6 0.02 0.08 0.02 -0.04 0.02 -0.06 -0.01 -0.02 0.08 12 1 -0.22 -0.34 -0.05 -0.01 0.27 -0.03 0.15 -0.41 0.03 13 1 -0.18 -0.15 -0.13 0.03 0.16 -0.02 0.01 0.15 -0.06 14 6 0.08 0.02 0.02 -0.03 0.04 0.06 -0.02 -0.01 0.08 15 1 -0.14 -0.19 -0.13 -0.16 -0.04 0.02 0.15 0.02 -0.06 16 1 -0.33 -0.24 -0.05 -0.27 -0.01 0.03 -0.41 0.13 0.03 25 26 27 AG AU AU Frequencies -- 1411.9716 1414.2872 1575.3137 Red. masses -- 1.3658 1.9614 1.4004 Frc consts -- 1.6043 2.3115 2.0476 IR Inten -- 0.0000 1.1685 4.8986 Raman Activ -- 26.1061 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 -0.05 -0.05 0.15 0.09 -0.09 0.00 2 1 -0.45 0.42 0.00 -0.02 -0.02 0.17 -0.36 0.35 0.00 3 6 0.01 -0.05 0.05 0.01 0.05 -0.08 -0.03 -0.01 0.02 4 1 0.09 -0.19 0.04 -0.19 0.35 -0.05 -0.10 0.10 0.03 5 1 0.05 0.01 0.06 -0.08 -0.21 0.01 -0.06 0.21 -0.21 6 6 0.05 -0.01 -0.05 0.05 0.01 -0.08 0.01 0.03 -0.02 7 1 -0.01 -0.05 -0.06 -0.21 -0.09 0.01 -0.22 0.05 0.21 8 1 0.19 -0.08 -0.04 0.36 -0.18 -0.05 -0.10 0.10 -0.03 9 6 0.05 -0.05 0.00 -0.05 -0.05 0.15 0.09 -0.09 0.00 10 1 0.45 -0.42 0.00 -0.02 -0.02 0.17 -0.36 0.35 0.00 11 6 -0.01 0.05 -0.05 0.01 0.05 -0.08 -0.03 -0.01 0.02 12 1 -0.09 0.19 -0.04 -0.19 0.35 -0.05 -0.10 0.10 0.03 13 1 -0.05 -0.01 -0.06 -0.08 -0.21 0.01 -0.06 0.21 -0.21 14 6 -0.05 0.01 0.05 0.05 0.01 -0.08 0.01 0.03 -0.02 15 1 0.01 0.05 0.06 -0.21 -0.09 0.01 -0.22 0.05 0.21 16 1 -0.19 0.08 0.04 0.36 -0.18 -0.05 -0.10 0.10 -0.03 28 29 30 AG AU AU Frequencies -- 1606.0428 1677.7204 1679.4384 Red. masses -- 1.2440 1.4319 1.2230 Frc consts -- 1.8905 2.3747 2.0324 IR Inten -- 0.0000 0.2004 11.5109 Raman Activ -- 18.2730 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.00 -0.06 0.06 0.00 -0.02 -0.02 0.02 2 1 0.22 -0.21 0.00 0.15 -0.15 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.06 -0.04 0.03 -0.03 0.05 -0.03 4 1 0.24 -0.12 -0.02 -0.32 0.16 0.03 0.29 -0.17 -0.05 5 1 0.09 -0.18 0.30 -0.07 0.04 -0.29 0.07 -0.15 0.32 6 6 0.00 0.00 0.02 0.04 -0.06 -0.03 0.05 -0.03 -0.03 7 1 0.18 -0.09 -0.30 -0.05 0.07 0.29 -0.15 0.06 0.32 8 1 0.13 -0.24 0.02 -0.17 0.31 -0.04 -0.19 0.28 -0.05 9 6 0.07 -0.07 0.00 -0.06 0.06 0.00 -0.02 -0.02 0.02 10 1 -0.22 0.21 0.00 0.15 -0.15 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.06 -0.04 0.03 -0.03 0.05 -0.03 12 1 -0.24 0.12 0.02 -0.32 0.16 0.03 0.29 -0.17 -0.05 13 1 -0.09 0.18 -0.30 -0.07 0.04 -0.29 0.07 -0.15 0.32 14 6 0.00 0.00 -0.02 0.04 -0.06 -0.03 0.05 -0.03 -0.03 15 1 -0.18 0.09 0.30 -0.05 0.07 0.29 -0.15 0.06 0.32 16 1 -0.13 0.24 -0.02 -0.17 0.31 -0.04 -0.19 0.28 -0.05 31 32 33 AG AG AU Frequencies -- 1680.7066 1731.9149 3299.1755 Red. masses -- 1.2184 2.5158 1.0606 Frc consts -- 2.0278 4.4460 6.8019 IR Inten -- 0.0000 0.0000 18.8977 Raman Activ -- 18.7839 3.2968 0.0000 Depolar (P) -- 0.7471 0.7500 0.0000 Depolar (U) -- 0.8552 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.14 0.14 0.00 -0.01 -0.01 0.02 2 1 0.01 0.01 -0.03 0.25 -0.23 0.00 0.07 0.07 -0.27 3 6 0.03 -0.05 0.03 0.07 -0.09 0.03 0.03 -0.02 0.01 4 1 -0.28 0.17 0.05 -0.26 0.20 0.06 0.02 0.04 -0.26 5 1 -0.08 0.14 -0.33 0.00 0.03 -0.22 -0.31 0.15 0.17 6 6 -0.05 0.03 0.03 0.10 -0.06 -0.03 -0.02 0.02 0.01 7 1 0.14 -0.07 -0.33 -0.03 0.00 0.22 0.16 -0.29 0.16 8 1 0.18 -0.27 0.05 -0.21 0.25 -0.06 0.03 0.02 -0.25 9 6 -0.01 -0.01 0.02 0.14 -0.14 0.00 -0.01 -0.01 0.02 10 1 -0.01 -0.01 0.03 -0.25 0.23 0.00 0.07 0.07 -0.27 11 6 -0.03 0.05 -0.03 -0.07 0.09 -0.03 0.03 -0.02 0.01 12 1 0.28 -0.17 -0.05 0.26 -0.20 -0.06 0.02 0.04 -0.26 13 1 0.08 -0.14 0.33 0.00 -0.03 0.22 -0.31 0.15 0.17 14 6 0.05 -0.03 -0.03 -0.10 0.06 0.03 -0.02 0.02 0.01 15 1 -0.14 0.07 0.33 0.03 0.00 -0.22 0.16 -0.29 0.16 16 1 -0.18 0.27 -0.05 0.21 -0.25 0.06 0.03 0.02 -0.25 34 35 36 AG AG AU Frequencies -- 3299.7781 3303.9026 3306.1662 Red. masses -- 1.0589 1.0638 1.0571 Frc consts -- 6.7931 6.8419 6.8079 IR Inten -- 0.0000 0.0000 42.2451 Raman Activ -- 49.0388 145.4625 0.0000 Depolar (P) -- 0.7472 0.2823 0.0000 Depolar (U) -- 0.8553 0.4403 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 -0.10 -0.10 0.37 0.00 0.00 -0.01 3 6 0.03 -0.02 0.01 -0.02 0.01 -0.01 -0.02 0.02 -0.02 4 1 0.02 0.04 -0.33 -0.02 -0.03 0.21 -0.02 -0.04 0.33 5 1 -0.31 0.15 0.18 0.27 -0.13 -0.15 0.29 -0.14 -0.16 6 6 0.02 -0.02 -0.01 0.02 -0.02 -0.01 -0.02 0.02 0.02 7 1 -0.15 0.29 -0.17 -0.15 0.28 -0.16 0.16 -0.29 0.17 8 1 -0.04 -0.02 0.31 -0.03 -0.02 0.24 0.04 0.02 -0.34 9 6 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.10 0.10 -0.37 0.00 0.00 -0.01 11 6 -0.03 0.02 -0.01 0.02 -0.01 0.01 -0.02 0.02 -0.02 12 1 -0.02 -0.04 0.33 0.02 0.03 -0.21 -0.02 -0.04 0.33 13 1 0.31 -0.15 -0.18 -0.27 0.13 0.15 0.29 -0.14 -0.16 14 6 -0.02 0.02 0.01 -0.02 0.02 0.01 -0.02 0.02 0.02 15 1 0.15 -0.29 0.17 0.15 -0.28 0.16 0.16 -0.29 0.17 16 1 0.04 0.02 -0.31 0.03 0.02 -0.24 0.04 0.02 -0.34 37 38 39 AU AG AU Frequencies -- 3316.5600 3319.2359 3372.5627 Red. masses -- 1.0875 1.0831 1.1146 Frc consts -- 7.0478 7.0309 7.4695 IR Inten -- 26.7560 0.0000 6.1876 Raman Activ -- 0.0000 323.7251 0.0000 Depolar (P) -- 0.0000 0.1374 0.0000 Depolar (U) -- 0.0000 0.2416 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.01 0.01 -0.05 0.00 0.00 0.00 2 1 -0.15 -0.15 0.58 -0.13 -0.14 0.52 0.00 0.00 0.00 3 6 0.01 -0.01 0.02 0.01 -0.01 0.02 -0.02 0.01 0.04 4 1 0.01 0.03 -0.22 0.01 0.04 -0.26 0.01 0.05 -0.37 5 1 -0.07 0.04 0.04 -0.12 0.06 0.07 0.28 -0.13 -0.14 6 6 -0.01 0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 -0.04 7 1 0.04 -0.07 0.04 0.06 -0.12 0.07 0.14 -0.27 0.14 8 1 0.03 0.01 -0.22 0.04 0.02 -0.27 -0.05 -0.02 0.36 9 6 0.01 0.01 -0.05 -0.01 -0.01 0.05 0.00 0.00 0.00 10 1 -0.15 -0.15 0.58 0.13 0.14 -0.52 0.00 0.00 0.00 11 6 0.01 -0.01 0.02 -0.01 0.01 -0.02 -0.02 0.01 0.04 12 1 0.01 0.03 -0.22 -0.01 -0.04 0.26 0.01 0.05 -0.37 13 1 -0.07 0.04 0.04 0.12 -0.06 -0.07 0.28 -0.13 -0.14 14 6 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.02 -0.04 15 1 0.04 -0.07 0.04 -0.06 0.12 -0.07 0.14 -0.27 0.14 16 1 0.03 0.01 -0.22 -0.04 -0.02 0.27 -0.05 -0.02 0.36 40 41 42 AG AG AU Frequencies -- 3378.1253 3378.6086 3383.0627 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4934 7.4897 7.4997 IR Inten -- 0.0000 0.0000 43.2716 Raman Activ -- 122.5099 95.3196 0.0000 Depolar (P) -- 0.6514 0.7401 0.0000 Depolar (U) -- 0.7889 0.8507 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 -0.04 -0.04 0.15 0.01 0.01 -0.04 -0.04 -0.04 0.16 3 6 0.03 -0.01 -0.05 0.02 0.00 -0.03 0.02 -0.01 -0.04 4 1 -0.02 -0.07 0.43 -0.01 -0.04 0.28 -0.01 -0.05 0.36 5 1 -0.33 0.16 0.17 -0.19 0.09 0.10 -0.25 0.12 0.13 6 6 -0.01 0.02 -0.03 0.01 -0.03 0.05 -0.01 0.02 -0.04 7 1 0.10 -0.19 0.10 -0.17 0.32 -0.17 0.14 -0.25 0.13 8 1 -0.04 -0.01 0.24 0.06 0.02 -0.45 -0.05 -0.01 0.37 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.04 0.04 -0.15 -0.01 -0.01 0.04 -0.04 -0.04 0.16 11 6 -0.03 0.01 0.05 -0.02 0.00 0.03 0.02 -0.01 -0.04 12 1 0.02 0.07 -0.43 0.01 0.04 -0.28 -0.01 -0.05 0.36 13 1 0.33 -0.16 -0.17 0.19 -0.09 -0.10 -0.25 0.12 0.13 14 6 0.01 -0.02 0.03 -0.01 0.03 -0.05 -0.01 0.02 -0.04 15 1 -0.10 0.19 -0.10 0.17 -0.32 0.17 0.14 -0.25 0.13 16 1 0.04 0.01 -0.24 -0.06 -0.02 0.45 -0.05 -0.01 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 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 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 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 -- 393.17887 447.29756 730.14151 X 0.69006 0.72372 0.00688 Y 0.72366 -0.69010 0.00916 Z -0.01138 0.00134 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22029 0.19364 0.11863 Rotational constants (GHZ): 4.59013 4.03477 2.47177 1 imaginary frequencies ignored. Zero-point vibrational energy 400712.5 (Joules/Mol) 95.77258 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.49 570.00 603.26 607.04 714.90 (Kelvin) 759.79 827.24 1260.63 1261.29 1302.67 1308.74 1466.35 1564.06 1578.50 1593.38 1633.44 1636.44 1676.19 1758.23 1794.90 1823.33 1968.12 2001.88 2031.51 2034.84 2266.52 2310.73 2413.86 2416.33 2418.16 2491.84 4746.77 4747.64 4753.57 4756.83 4771.78 4775.63 4852.36 4860.36 4861.06 4867.47 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812804D-57 -57.090014 -131.454616 Total V=0 0.129327D+14 13.111690 30.190783 Vib (Bot) 0.216793D-69 -69.663955 -160.407184 Vib (Bot) 1 0.948012D+00 -0.023186 -0.053388 Vib (Bot) 2 0.451152D+00 -0.345678 -0.795952 Vib (Bot) 3 0.419007D+00 -0.377778 -0.869867 Vib (Bot) 4 0.415563D+00 -0.381364 -0.878122 Vib (Bot) 5 0.331686D+00 -0.479273 -1.103567 Vib (Bot) 6 0.303391D+00 -0.517997 -1.192732 Vib (Bot) 7 0.266365D+00 -0.574523 -1.322889 Vib (V=0) 0.344945D+01 0.537750 1.238215 Vib (V=0) 1 0.157179D+01 0.196394 0.452213 Vib (V=0) 2 0.117345D+01 0.069465 0.159950 Vib (V=0) 3 0.115236D+01 0.061586 0.141808 Vib (V=0) 4 0.115015D+01 0.060754 0.139891 Vib (V=0) 5 0.110001D+01 0.041398 0.095322 Vib (V=0) 6 0.108485D+01 0.035369 0.081439 Vib (V=0) 7 0.106652D+01 0.027971 0.064405 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128275D+06 5.108143 11.761935 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032122 0.000046179 0.000035918 2 1 0.000007817 -0.000010839 -0.000031677 3 6 -0.000010463 -0.000057367 0.000009120 4 1 0.000025375 -0.000007854 -0.000024220 5 1 0.000023276 0.000004527 0.000004878 6 6 -0.000037575 -0.000023452 0.000003223 7 1 0.000032045 -0.000017500 0.000009052 8 1 -0.000018337 0.000018886 -0.000017905 9 6 0.000032122 -0.000046179 -0.000035918 10 1 -0.000007817 0.000010839 0.000031677 11 6 0.000010463 0.000057367 -0.000009120 12 1 -0.000025375 0.000007854 0.000024220 13 1 -0.000023276 -0.000004527 -0.000004878 14 6 0.000037575 0.000023452 -0.000003223 15 1 -0.000032045 0.000017500 -0.000009052 16 1 0.000018337 -0.000018886 0.000017905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057367 RMS 0.000025330 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046617 RMS 0.000014530 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 --- -0.07447 0.00547 0.01087 0.01453 0.01664 Eigenvalues --- 0.02072 0.02897 0.03080 0.04510 0.04664 Eigenvalues --- 0.04988 0.05231 0.06164 0.06299 0.06412 Eigenvalues --- 0.06668 0.06716 0.06839 0.07154 0.08326 Eigenvalues --- 0.08365 0.08704 0.10416 0.12715 0.13932 Eigenvalues --- 0.16259 0.17260 0.18083 0.36651 0.38823 Eigenvalues --- 0.38918 0.39061 0.39133 0.39257 0.39260 Eigenvalues --- 0.39644 0.39721 0.39826 0.39826 0.47150 Eigenvalues --- 0.51465 0.54383 Eigenvalue 1 is -7.45D-02 should be greater than 0.000000 Eigenvector: R9 R6 R11 R2 R3 1 -0.55166 0.55166 0.14753 -0.14753 0.14750 R12 D41 D10 D36 D5 1 -0.14750 0.11263 0.11263 0.11257 0.11257 Angle between quadratic step and forces= 59.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031725 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 4.08D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 -0.00003 0.00000 -0.00009 -0.00009 2.03306 R2 2.62547 -0.00005 0.00000 -0.00013 -0.00013 2.62534 R3 2.62538 -0.00002 0.00000 -0.00004 -0.00004 2.62534 R4 2.02997 0.00002 0.00000 0.00005 0.00005 2.03002 R5 2.03339 -0.00002 0.00000 -0.00006 -0.00006 2.03333 R6 3.81726 0.00002 0.00000 0.00080 0.00080 3.81806 R7 2.03328 0.00003 0.00000 0.00005 0.00005 2.03333 R8 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 R9 3.81726 0.00002 0.00000 0.00080 0.00080 3.81806 R10 2.03315 -0.00003 0.00000 -0.00009 -0.00009 2.03306 R11 2.62547 -0.00005 0.00000 -0.00013 -0.00013 2.62534 R12 2.62538 -0.00002 0.00000 -0.00004 -0.00004 2.62534 R13 2.02997 0.00002 0.00000 0.00005 0.00005 2.03002 R14 2.03339 -0.00002 0.00000 -0.00006 -0.00006 2.03333 R15 2.03328 0.00003 0.00000 0.00005 0.00005 2.03333 R16 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 A1 2.06255 0.00002 0.00000 0.00028 0.00028 2.06283 A2 2.06273 0.00000 0.00000 0.00010 0.00010 2.06283 A3 2.10339 -0.00001 0.00000 -0.00025 -0.00025 2.10314 A4 2.07489 0.00000 0.00000 -0.00015 -0.00015 2.07474 A5 2.07688 -0.00001 0.00000 0.00019 0.00019 2.07707 A6 1.77765 0.00001 0.00000 -0.00002 -0.00002 1.77762 A7 1.98628 0.00001 0.00000 0.00023 0.00023 1.98651 A8 1.68335 -0.00001 0.00000 -0.00019 -0.00019 1.68316 A9 1.75557 -0.00002 0.00000 -0.00029 -0.00029 1.75528 A10 2.07671 0.00001 0.00000 0.00036 0.00036 2.07707 A11 2.07498 -0.00001 0.00000 -0.00023 -0.00023 2.07474 A12 1.77783 -0.00001 0.00000 -0.00021 -0.00021 1.77762 A13 1.98636 0.00000 0.00000 0.00015 0.00015 1.98651 A14 1.75548 0.00000 0.00000 -0.00020 -0.00020 1.75528 A15 1.68326 0.00000 0.00000 -0.00010 -0.00010 1.68316 A16 2.06255 0.00002 0.00000 0.00028 0.00028 2.06283 A17 2.06273 0.00000 0.00000 0.00010 0.00010 2.06283 A18 2.10339 -0.00001 0.00000 -0.00025 -0.00025 2.10314 A19 1.77765 0.00001 0.00000 -0.00002 -0.00002 1.77762 A20 1.68335 -0.00001 0.00000 -0.00019 -0.00019 1.68316 A21 1.75557 -0.00002 0.00000 -0.00029 -0.00029 1.75528 A22 2.07489 0.00000 0.00000 -0.00015 -0.00015 2.07474 A23 2.07688 -0.00001 0.00000 0.00019 0.00019 2.07707 A24 1.98628 0.00001 0.00000 0.00023 0.00023 1.98651 A25 1.77783 -0.00001 0.00000 -0.00021 -0.00021 1.77762 A26 1.75548 0.00000 0.00000 -0.00020 -0.00020 1.75528 A27 1.68326 0.00000 0.00000 -0.00010 -0.00010 1.68316 A28 2.07671 0.00001 0.00000 0.00036 0.00036 2.07707 A29 2.07498 -0.00001 0.00000 -0.00023 -0.00023 2.07474 A30 1.98636 0.00000 0.00000 0.00015 0.00015 1.98651 D1 -2.87079 0.00000 0.00000 -0.00025 -0.00025 -2.87103 D2 -0.31591 0.00001 0.00000 0.00034 0.00034 -0.31556 D3 1.59219 -0.00001 0.00000 0.00005 0.00005 1.59224 D4 0.62572 0.00000 0.00000 -0.00069 -0.00069 0.62503 D5 -3.10258 0.00001 0.00000 -0.00010 -0.00010 -3.10268 D6 -1.19448 -0.00001 0.00000 -0.00039 -0.00039 -1.19487 D7 0.31598 -0.00001 0.00000 -0.00042 -0.00042 0.31556 D8 2.87089 0.00000 0.00000 0.00015 0.00015 2.87103 D9 -1.59206 -0.00001 0.00000 -0.00019 -0.00019 -1.59224 D10 3.10262 -0.00001 0.00000 0.00006 0.00006 3.10268 D11 -0.62566 0.00000 0.00000 0.00063 0.00063 -0.62503 D12 1.19458 -0.00001 0.00000 0.00029 0.00029 1.19487 D13 0.95913 0.00001 0.00000 0.00037 0.00037 0.95950 D14 3.10393 0.00002 0.00000 0.00061 0.00061 3.10453 D15 -1.15909 0.00002 0.00000 0.00070 0.00070 -1.15839 D16 -1.15898 0.00001 0.00000 0.00059 0.00059 -1.15839 D17 0.98581 0.00001 0.00000 0.00083 0.00083 0.98664 D18 3.00598 0.00002 0.00000 0.00092 0.00092 3.00690 D19 3.10408 0.00000 0.00000 0.00046 0.00046 3.10453 D20 -1.03432 0.00000 0.00000 0.00070 0.00070 -1.03362 D21 0.98585 0.00001 0.00000 0.00079 0.00079 0.98664 D22 -0.95913 -0.00001 0.00000 -0.00037 -0.00037 -0.95950 D23 1.15898 -0.00001 0.00000 -0.00059 -0.00059 1.15839 D24 -3.10408 0.00000 0.00000 -0.00046 -0.00046 -3.10453 D25 -3.10393 -0.00002 0.00000 -0.00061 -0.00061 -3.10453 D26 -0.98581 -0.00001 0.00000 -0.00083 -0.00083 -0.98664 D27 1.03432 0.00000 0.00000 -0.00070 -0.00070 1.03362 D28 1.15909 -0.00002 0.00000 -0.00070 -0.00070 1.15839 D29 -3.00598 -0.00002 0.00000 -0.00092 -0.00092 -3.00690 D30 -0.98585 -0.00001 0.00000 -0.00079 -0.00079 -0.98664 D31 -1.59219 0.00001 0.00000 -0.00005 -0.00005 -1.59224 D32 2.87079 0.00000 0.00000 0.00025 0.00025 2.87103 D33 0.31591 -0.00001 0.00000 -0.00034 -0.00034 0.31556 D34 1.19448 0.00001 0.00000 0.00039 0.00039 1.19487 D35 -0.62572 0.00000 0.00000 0.00069 0.00069 -0.62503 D36 3.10258 -0.00001 0.00000 0.00010 0.00010 3.10268 D37 1.59206 0.00001 0.00000 0.00019 0.00019 1.59224 D38 -0.31598 0.00001 0.00000 0.00042 0.00042 -0.31556 D39 -2.87089 0.00000 0.00000 -0.00015 -0.00015 -2.87103 D40 -1.19458 0.00001 0.00000 -0.00029 -0.00029 -1.19487 D41 -3.10262 0.00001 0.00000 -0.00006 -0.00006 -3.10268 D42 0.62566 0.00000 0.00000 -0.00063 -0.00063 0.62503 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001001 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-1.313788D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,14) 2.02 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.02 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R14 R(11,13) 1.076 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1754 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1855 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5153 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8826 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.9966 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8517 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8054 -DE/DX = 0.0 ! ! A8 A(4,3,14) 96.4489 -DE/DX = 0.0 ! ! A9 A(5,3,14) 100.587 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.987 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8875 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8624 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8099 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5818 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4437 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1754 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1855 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5153 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8517 -DE/DX = 0.0 ! ! A20 A(6,11,12) 96.4489 -DE/DX = 0.0 ! ! A21 A(6,11,13) 100.587 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8826 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.9966 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8054 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8624 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5818 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4437 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.987 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8875 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8099 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -164.4841 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -18.1 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2259 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 35.8512 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -177.7647 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4387 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.1044 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.4897 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2182 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7671 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.8477 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4444 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9544 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 177.842 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -66.411 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -66.4048 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.4828 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 172.2298 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 177.8505 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -59.2619 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.4851 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9544 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 66.4048 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -177.8505 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.842 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.4828 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 59.2619 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 66.411 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -172.2298 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.4851 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2259 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 164.4841 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 18.1 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4387 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -35.8512 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 177.7647 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2182 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.1044 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.4897 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4444 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.7671 -DE/DX = 0.0 ! ! 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DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 14:48:44 2015.