Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199577/Gau-605432.inp" -scrdir="/scratch/webmo-1704971/199577/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 605433. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 19-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; ------------------------------------------ C6H10 2,3-dimethyl-1,3-butadiene gauche C2 ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 C 2 B8 1 A7 7 D6 0 H 9 B9 2 A8 3 D7 0 H 9 B10 2 A9 3 D8 0 H 9 B11 2 A10 3 D9 0 C 3 B12 4 A11 5 D10 0 H 13 B13 3 A12 4 D11 0 H 13 B14 3 A13 4 D12 0 H 13 B15 3 A14 4 D13 0 Variables: B1 1.33478 B2 1.48879 B3 1.33478 B4 1.08291 B5 1.08416 B6 1.08416 B7 1.08291 B8 1.5096 B9 1.09442 B10 1.0938 B11 1.09036 B12 1.5096 B13 1.0938 B14 1.09036 B15 1.09442 A1 121.26827 A2 121.26827 A3 121.50947 A4 121.28837 A5 121.28837 A6 121.50947 A7 121.42289 A8 111.06628 A9 111.4934 A10 110.93334 A11 121.42289 A12 111.4934 A13 110.93334 A14 111.06628 D1 -48.00128 D2 -1.77026 D3 178.96176 D4 178.96176 D5 -1.77026 D6 -1.94205 D7 -55.22673 D8 63.88739 D9 -175.83792 D10 177.32593 D11 -115.24323 D12 5.03147 D13 125.64266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3348 estimate D2E/DX2 ! ! R2 R(1,7) 1.0842 estimate D2E/DX2 ! ! R3 R(1,8) 1.0829 estimate D2E/DX2 ! ! R4 R(2,3) 1.4888 estimate D2E/DX2 ! ! R5 R(2,9) 1.5096 estimate D2E/DX2 ! ! R6 R(3,4) 1.3348 estimate D2E/DX2 ! ! R7 R(3,13) 1.5096 estimate D2E/DX2 ! ! R8 R(4,5) 1.0829 estimate D2E/DX2 ! ! R9 R(4,6) 1.0842 estimate D2E/DX2 ! ! R10 R(9,10) 1.0944 estimate D2E/DX2 ! ! R11 R(9,11) 1.0938 estimate D2E/DX2 ! ! R12 R(9,12) 1.0904 estimate D2E/DX2 ! ! R13 R(13,14) 1.0938 estimate D2E/DX2 ! ! R14 R(13,15) 1.0904 estimate D2E/DX2 ! ! R15 R(13,16) 1.0944 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.2884 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.5095 estimate D2E/DX2 ! ! A3 A(7,1,8) 117.1983 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.2683 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.4229 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.303 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.2683 estimate D2E/DX2 ! ! A8 A(2,3,13) 117.303 estimate D2E/DX2 ! ! A9 A(4,3,13) 121.4229 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.5095 estimate D2E/DX2 ! ! A11 A(3,4,6) 121.2884 estimate D2E/DX2 ! ! A12 A(5,4,6) 117.1983 estimate D2E/DX2 ! ! A13 A(2,9,10) 111.0663 estimate D2E/DX2 ! ! A14 A(2,9,11) 111.4934 estimate D2E/DX2 ! ! A15 A(2,9,12) 110.9333 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.9034 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.3843 estimate D2E/DX2 ! ! A18 A(11,9,12) 107.8918 estimate D2E/DX2 ! ! A19 A(3,13,14) 111.4934 estimate D2E/DX2 ! ! A20 A(3,13,15) 110.9333 estimate D2E/DX2 ! ! A21 A(3,13,16) 111.0663 estimate D2E/DX2 ! ! A22 A(14,13,15) 107.8918 estimate D2E/DX2 ! ! A23 A(14,13,16) 106.9034 estimate D2E/DX2 ! ! A24 A(15,13,16) 108.3843 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 178.9618 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -1.9421 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -1.7703 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 177.3259 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -48.0013 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 132.8667 estimate D2E/DX2 ! ! D7 D(9,2,3,4) 132.8667 estimate D2E/DX2 ! ! D8 D(9,2,3,13) -46.2654 estimate D2E/DX2 ! ! D9 D(1,2,9,10) 125.6427 estimate D2E/DX2 ! ! D10 D(1,2,9,11) -115.2432 estimate D2E/DX2 ! ! D11 D(1,2,9,12) 5.0315 estimate D2E/DX2 ! ! D12 D(3,2,9,10) -55.2267 estimate D2E/DX2 ! ! D13 D(3,2,9,11) 63.8874 estimate D2E/DX2 ! ! D14 D(3,2,9,12) -175.8379 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -1.7703 estimate D2E/DX2 ! ! D16 D(2,3,4,6) 178.9618 estimate D2E/DX2 ! ! D17 D(13,3,4,5) 177.3259 estimate D2E/DX2 ! ! D18 D(13,3,4,6) -1.9421 estimate D2E/DX2 ! ! D19 D(2,3,13,14) 63.8874 estimate D2E/DX2 ! ! D20 D(2,3,13,15) -175.8379 estimate D2E/DX2 ! ! D21 D(2,3,13,16) -55.2267 estimate D2E/DX2 ! ! D22 D(4,3,13,14) -115.2432 estimate D2E/DX2 ! ! D23 D(4,3,13,15) 5.0315 estimate D2E/DX2 ! ! D24 D(4,3,13,16) 125.6427 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.334779 3 6 0 1.272535 0.000000 2.107528 4 6 0 2.260948 -0.847869 1.814624 5 1 0 2.161212 -1.582423 1.025202 6 1 0 3.194155 -0.836978 2.366359 7 1 0 -0.926333 -0.016788 -0.563054 8 1 0 0.922802 0.028521 -0.565974 9 6 0 -1.288043 0.020320 2.121809 10 1 0 -1.326556 -0.809132 2.834747 11 1 0 -1.389215 0.942576 2.701117 12 1 0 -2.150668 -0.055398 1.459222 13 6 0 1.390740 0.983177 3.246946 14 1 0 0.661691 0.773092 4.034817 15 1 0 2.385322 0.945701 3.692230 16 1 0 1.203947 2.005899 2.905034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334779 0.000000 3 C 2.461914 1.488787 0.000000 4 C 3.020534 2.461914 1.334779 0.000000 5 H 2.868090 2.696430 2.113111 1.082914 0.000000 6 H 4.062366 3.459381 2.111906 1.084161 1.849693 7 H 1.084161 2.111906 3.459381 4.062366 3.808767 8 H 1.082914 2.113111 2.696430 2.868090 2.580821 9 C 2.482245 1.509597 2.560699 3.666532 3.958370 10 H 3.232683 2.159711 2.817591 3.729925 4.004617 11 H 3.180315 2.164543 2.885431 4.161161 4.667959 12 H 2.599572 2.154978 3.484493 4.496296 4.594833 13 C 3.666532 2.560699 1.509597 2.482245 3.480241 14 H 4.161161 2.885431 2.164543 3.180315 4.105460 15 H 4.496296 3.484493 2.154978 2.599572 3.681668 16 H 3.729925 2.817591 2.159711 3.232683 4.162473 6 7 8 9 10 6 H 0.000000 7 H 5.121777 0.000000 8 H 3.808767 1.849693 0.000000 9 C 4.569996 2.709373 3.480241 0.000000 10 H 4.544997 3.511844 4.162473 1.094420 0.000000 11 H 4.928099 3.433577 4.105460 1.093796 1.757915 12 H 5.477308 2.364337 3.681668 1.090356 1.771820 13 C 2.709373 4.569996 3.958370 3.060868 3.281156 14 H 3.433577 4.928099 4.667959 2.833325 2.810112 15 H 2.364337 5.477308 4.594833 4.100752 4.194373 16 H 3.511844 4.544997 4.004617 3.281156 3.785867 11 12 13 14 15 11 H 0.000000 12 H 1.765804 0.000000 13 C 2.833325 4.100752 0.000000 14 H 2.452284 3.902493 1.093796 0.000000 15 H 3.902493 5.154002 1.090356 1.765804 0.000000 16 H 2.810112 4.194373 1.094420 1.757915 1.771820 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495409 1.426701 1.166725 2 6 0 -0.016297 0.744215 0.124468 3 6 0 0.016297 -0.744215 0.124468 4 6 0 0.495409 -1.426701 1.166725 5 1 0 0.902119 -0.922681 2.034627 6 1 0 0.503996 -2.510804 1.173972 7 1 0 -0.503996 2.510804 1.173972 8 1 0 -0.902119 0.922681 2.034627 9 6 0 0.495409 1.448032 -1.109097 10 1 0 1.516281 1.133177 -1.346677 11 1 0 -0.119506 1.220304 -1.984545 12 1 0 0.492664 2.529469 -0.969952 13 6 0 -0.495409 -1.448032 -1.109097 14 1 0 0.119506 -1.220304 -1.984545 15 1 0 -0.492664 -2.529469 -0.969952 16 1 0 -1.516281 -1.133177 -1.346677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7589726 3.0728085 2.1735651 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 111 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9028821691 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.26D-05 NBF= 111 111 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 111 111 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. 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) = -234.697146137 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18401 -10.18371 -10.16802 -10.16802 -10.15832 Alpha occ. eigenvalues -- -10.15832 -0.83289 -0.76089 -0.70158 -0.67761 Alpha occ. eigenvalues -- -0.59421 -0.50432 -0.47812 -0.45049 -0.43531 Alpha occ. eigenvalues -- -0.42050 -0.41221 -0.39493 -0.38005 -0.36084 Alpha occ. eigenvalues -- -0.33749 -0.28132 -0.24015 Alpha virt. eigenvalues -- -0.02342 0.00303 0.02118 0.02469 0.02726 Alpha virt. eigenvalues -- 0.03889 0.04584 0.05461 0.06099 0.06152 Alpha virt. eigenvalues -- 0.07309 0.08546 0.09071 0.09896 0.10142 Alpha virt. eigenvalues -- 0.11342 0.12142 0.13343 0.14366 0.14787 Alpha virt. eigenvalues -- 0.15471 0.15710 0.17755 0.18541 0.19225 Alpha virt. eigenvalues -- 0.19499 0.19940 0.20546 0.20747 0.22058 Alpha virt. eigenvalues -- 0.23245 0.24293 0.24673 0.26046 0.26643 Alpha virt. eigenvalues -- 0.26925 0.28864 0.29410 0.36181 0.36645 Alpha virt. eigenvalues -- 0.38808 0.40816 0.42086 0.43187 0.46065 Alpha virt. eigenvalues -- 0.48059 0.48720 0.50312 0.51666 0.52507 Alpha virt. eigenvalues -- 0.54407 0.55284 0.56092 0.56413 0.58615 Alpha virt. eigenvalues -- 0.60137 0.60346 0.61609 0.62038 0.63574 Alpha virt. eigenvalues -- 0.64279 0.66520 0.67049 0.67107 0.68504 Alpha virt. eigenvalues -- 0.69010 0.70783 0.71912 0.72564 0.74733 Alpha virt. eigenvalues -- 0.77587 0.78324 0.79099 0.83056 0.84431 Alpha virt. eigenvalues -- 0.84887 0.86694 0.90645 0.91807 0.96999 Alpha virt. eigenvalues -- 0.97043 1.01788 1.06300 1.06796 1.09630 Alpha virt. eigenvalues -- 1.09828 1.12043 1.14534 1.15088 1.19343 Alpha virt. eigenvalues -- 1.21465 1.23844 1.27577 1.27642 1.29766 Alpha virt. eigenvalues -- 1.32371 1.35103 1.36978 1.43682 1.46755 Alpha virt. eigenvalues -- 1.47521 1.49313 1.49788 1.54347 1.55120 Alpha virt. eigenvalues -- 1.60881 1.66494 1.74277 1.74617 1.75952 Alpha virt. eigenvalues -- 1.78765 1.84972 1.88081 1.93260 1.95266 Alpha virt. eigenvalues -- 1.96878 1.97924 2.05956 2.11737 2.14469 Alpha virt. eigenvalues -- 2.16599 2.18843 2.19871 2.23501 2.25939 Alpha virt. eigenvalues -- 2.32364 2.33487 2.35713 2.35893 2.37672 Alpha virt. eigenvalues -- 2.39672 2.44062 2.44627 2.48726 2.50628 Alpha virt. eigenvalues -- 2.62090 2.66244 2.70513 2.73486 2.78530 Alpha virt. eigenvalues -- 2.80388 2.82107 2.82452 2.86872 2.88595 Alpha virt. eigenvalues -- 2.89653 2.89927 2.96182 2.98408 3.03515 Alpha virt. eigenvalues -- 3.12322 3.13580 3.15181 3.16461 3.23049 Alpha virt. eigenvalues -- 3.25128 3.29512 3.30368 3.30489 3.35794 Alpha virt. eigenvalues -- 3.35838 3.37018 3.42626 3.44923 3.45360 Alpha virt. eigenvalues -- 3.48120 3.50124 3.57702 3.59794 3.62056 Alpha virt. eigenvalues -- 3.63918 3.65505 3.67442 3.69714 3.70428 Alpha virt. eigenvalues -- 3.74662 3.76167 3.79206 3.87597 3.87815 Alpha virt. eigenvalues -- 3.97147 3.97192 4.02830 4.18423 4.20536 Alpha virt. eigenvalues -- 4.21261 4.23026 4.23550 4.31902 4.36214 Alpha virt. eigenvalues -- 4.60030 4.84154 5.00595 23.80253 23.81347 Alpha virt. eigenvalues -- 24.00382 24.03983 24.20655 24.21216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.344162 0.446128 -0.002796 -0.077383 -0.006140 0.004065 2 C 0.446128 4.920582 0.172077 -0.002796 0.003561 0.038638 3 C -0.002796 0.172077 4.920582 0.446128 -0.048901 -0.037377 4 C -0.077383 -0.002796 0.446128 5.344162 0.412716 0.376663 5 H -0.006140 0.003561 -0.048901 0.412716 0.568350 -0.039397 6 H 0.004065 0.038638 -0.037377 0.376663 -0.039397 0.585874 7 H 0.376663 -0.037377 0.038638 0.004065 -0.000199 0.000030 8 H 0.412716 -0.048901 0.003561 -0.006140 0.000899 -0.000199 9 C -0.112127 0.396146 -0.152573 -0.003345 0.001895 0.001327 10 H 0.007145 -0.039815 -0.001457 -0.011596 0.000054 -0.000114 11 H 0.002204 -0.052653 -0.006533 0.002926 0.000063 0.000009 12 H -0.010248 -0.046980 0.029592 0.003092 -0.000093 0.000028 13 C -0.003345 -0.152573 0.396146 -0.112127 0.009114 -0.020101 14 H 0.002926 -0.006533 -0.052653 0.002204 -0.000388 0.000455 15 H 0.003092 0.029592 -0.046980 -0.010248 0.000273 0.003673 16 H -0.011596 -0.001457 -0.039815 0.007145 -0.000435 0.000306 7 8 9 10 11 12 1 C 0.376663 0.412716 -0.112127 0.007145 0.002204 -0.010248 2 C -0.037377 -0.048901 0.396146 -0.039815 -0.052653 -0.046980 3 C 0.038638 0.003561 -0.152573 -0.001457 -0.006533 0.029592 4 C 0.004065 -0.006140 -0.003345 -0.011596 0.002926 0.003092 5 H -0.000199 0.000899 0.001895 0.000054 0.000063 -0.000093 6 H 0.000030 -0.000199 0.001327 -0.000114 0.000009 0.000028 7 H 0.585874 -0.039397 -0.020101 0.000306 0.000455 0.003673 8 H -0.039397 0.568350 0.009114 -0.000435 -0.000388 0.000273 9 C -0.020101 0.009114 5.326438 0.412140 0.418605 0.390933 10 H 0.000306 -0.000435 0.412140 0.570295 -0.040598 -0.024995 11 H 0.000455 -0.000388 0.418605 -0.040598 0.581491 -0.027239 12 H 0.003673 0.000273 0.390933 -0.024995 -0.027239 0.563893 13 C 0.001327 0.001895 -0.098581 -0.004503 -0.003007 0.003313 14 H 0.000009 0.000063 -0.003007 0.000767 -0.002988 0.000063 15 H 0.000028 -0.000093 0.003313 -0.000096 0.000063 -0.000011 16 H -0.000114 0.000054 -0.004503 0.000495 0.000767 -0.000096 13 14 15 16 1 C -0.003345 0.002926 0.003092 -0.011596 2 C -0.152573 -0.006533 0.029592 -0.001457 3 C 0.396146 -0.052653 -0.046980 -0.039815 4 C -0.112127 0.002204 -0.010248 0.007145 5 H 0.009114 -0.000388 0.000273 -0.000435 6 H -0.020101 0.000455 0.003673 0.000306 7 H 0.001327 0.000009 0.000028 -0.000114 8 H 0.001895 0.000063 -0.000093 0.000054 9 C -0.098581 -0.003007 0.003313 -0.004503 10 H -0.004503 0.000767 -0.000096 0.000495 11 H -0.003007 -0.002988 0.000063 0.000767 12 H 0.003313 0.000063 -0.000011 -0.000096 13 C 5.326438 0.418605 0.390933 0.412140 14 H 0.418605 0.581491 -0.027239 -0.040598 15 H 0.390933 -0.027239 0.563893 -0.024995 16 H 0.412140 -0.040598 -0.024995 0.570295 Mulliken charges: 1 1 C -0.375465 2 C 0.382360 3 C 0.382360 4 C -0.375465 5 H 0.098627 6 H 0.086119 7 H 0.086119 8 H 0.098627 9 C -0.565674 10 H 0.132408 11 H 0.126823 12 H 0.114803 13 C -0.565674 14 H 0.126823 15 H 0.114803 16 H 0.132408 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.190719 2 C 0.382360 3 C 0.382360 4 C -0.190719 9 C -0.191640 13 C -0.191640 Electronic spatial extent (au): = 649.8391 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.7044 Tot= 0.7044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0402 YY= -37.3497 ZZ= -38.0461 XY= 0.3492 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2282 YY= 1.4623 ZZ= 0.7659 XY= 0.3492 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1993 XYY= -0.0000 XXY= -0.0000 XXZ= -2.1228 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0630 XYZ= -1.7854 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -114.6602 YYYY= -459.2510 ZZZZ= -319.9460 XXXY= 2.1451 XXXZ= -0.0000 YYYX= -4.0912 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -107.9739 XXZZ= -71.3646 YYZZ= -139.4111 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -5.5476 N-N= 2.249028821691D+02 E-N=-9.930565720869D+02 KE= 2.335591636588D+02 Symmetry A KE= 1.179040159890D+02 Symmetry B KE= 1.156551476698D+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 0.000085196 -0.000121640 -0.000028455 2 6 -0.000023218 0.000221999 -0.000053683 3 6 -0.000033103 -0.000173687 0.000146430 4 6 0.000021106 0.000030453 -0.000146600 5 1 0.000014214 0.000035170 0.000048897 6 1 0.000005757 0.000005818 0.000014440 7 1 -0.000016106 0.000003059 0.000002601 8 1 -0.000057597 0.000002045 0.000022545 9 6 0.000010733 -0.000010510 0.000004780 10 1 0.000000529 -0.000000506 -0.000000222 11 1 0.000008005 0.000008764 0.000002109 12 1 -0.000001655 -0.000001169 0.000000747 13 6 -0.000005393 0.000005928 -0.000013575 14 1 -0.000009347 -0.000007613 0.000000103 15 1 0.000000809 0.000001895 0.000000647 16 1 0.000000069 -0.000000006 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221999 RMS 0.000057762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095463 RMS 0.000025178 Search for a local minimum. Step number 1 out of a maximum of 73 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 --- 0.00639 0.00639 0.00914 0.01415 0.01415 Eigenvalues --- 0.02952 0.02952 0.02952 0.02952 0.07114 Eigenvalues --- 0.07114 0.07148 0.07148 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.24997 0.24997 Eigenvalues --- 0.24998 0.24998 0.31391 0.31391 0.33583 Eigenvalues --- 0.34307 0.34307 0.34378 0.34378 0.34772 Eigenvalues --- 0.34772 0.35496 0.35496 0.35645 0.35645 Eigenvalues --- 0.58391 0.58391 RFO step: Lambda=-2.32015723D-06 EMin= 6.38994942D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00481266 RMS(Int)= 0.00000476 Iteration 2 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 8.62D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52237 0.00000 0.00000 0.00001 0.00001 2.52237 R2 2.04877 0.00001 0.00000 0.00003 0.00003 2.04880 R3 2.04641 -0.00006 0.00000 -0.00017 -0.00017 2.04624 R4 2.81340 0.00002 0.00000 0.00006 0.00006 2.81346 R5 2.85273 -0.00001 0.00000 -0.00004 -0.00004 2.85269 R6 2.52237 0.00000 0.00000 0.00001 0.00001 2.52237 R7 2.85273 -0.00001 0.00000 -0.00004 -0.00004 2.85269 R8 2.04641 -0.00006 0.00000 -0.00017 -0.00017 2.04624 R9 2.04877 0.00001 0.00000 0.00003 0.00003 2.04880 R10 2.06815 0.00000 0.00000 0.00000 0.00000 2.06815 R11 2.06698 0.00001 0.00000 0.00002 0.00002 2.06700 R12 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R13 2.06698 0.00001 0.00000 0.00002 0.00002 2.06700 R14 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R15 2.06815 0.00000 0.00000 0.00000 0.00000 2.06815 A1 2.11688 -0.00002 0.00000 -0.00014 -0.00014 2.11675 A2 2.12074 0.00002 0.00000 0.00014 0.00014 2.12088 A3 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04549 A4 2.11653 0.00003 0.00000 0.00012 0.00012 2.11665 A5 2.11923 0.00001 0.00000 0.00007 0.00007 2.11930 A6 2.04732 -0.00004 0.00000 -0.00016 -0.00016 2.04716 A7 2.11653 0.00003 0.00000 0.00012 0.00012 2.11665 A8 2.04732 -0.00004 0.00000 -0.00016 -0.00016 2.04716 A9 2.11923 0.00001 0.00000 0.00007 0.00007 2.11930 A10 2.12074 0.00002 0.00000 0.00014 0.00014 2.12088 A11 2.11688 -0.00002 0.00000 -0.00014 -0.00014 2.11675 A12 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04549 A13 1.93847 0.00000 0.00000 0.00000 0.00000 1.93848 A14 1.94593 -0.00001 0.00000 -0.00010 -0.00010 1.94583 A15 1.93615 0.00001 0.00000 0.00004 0.00004 1.93619 A16 1.86582 0.00000 0.00000 0.00001 0.00001 1.86583 A17 1.89166 -0.00000 0.00000 0.00001 0.00001 1.89167 A18 1.88307 0.00000 0.00000 0.00003 0.00003 1.88310 A19 1.94593 -0.00001 0.00000 -0.00010 -0.00010 1.94583 A20 1.93615 0.00001 0.00000 0.00004 0.00004 1.93619 A21 1.93847 0.00000 0.00000 0.00000 0.00000 1.93848 A22 1.88307 0.00000 0.00000 0.00003 0.00003 1.88310 A23 1.86582 0.00000 0.00000 0.00001 0.00001 1.86583 A24 1.89166 -0.00000 0.00000 0.00001 0.00001 1.89167 D1 3.12347 -0.00001 0.00000 -0.00111 -0.00111 3.12237 D2 -0.03390 0.00002 0.00000 0.00132 0.00132 -0.03257 D3 -0.03090 -0.00002 0.00000 -0.00133 -0.00133 -0.03223 D4 3.09492 0.00001 0.00000 0.00110 0.00110 3.09602 D5 -0.83778 0.00010 0.00000 0.00915 0.00915 -0.82863 D6 2.31896 0.00006 0.00000 0.00682 0.00682 2.32578 D7 2.31896 0.00006 0.00000 0.00682 0.00682 2.32578 D8 -0.80748 0.00003 0.00000 0.00449 0.00449 -0.80299 D9 2.19288 -0.00001 0.00000 -0.00118 -0.00118 2.19170 D10 -2.01137 -0.00002 0.00000 -0.00123 -0.00123 -2.01260 D11 0.08782 -0.00002 0.00000 -0.00123 -0.00123 0.08659 D12 -0.96389 0.00002 0.00000 0.00115 0.00115 -0.96274 D13 1.11505 0.00002 0.00000 0.00111 0.00111 1.11615 D14 -3.06895 0.00002 0.00000 0.00111 0.00111 -3.06784 D15 -0.03090 -0.00002 0.00000 -0.00133 -0.00133 -0.03223 D16 3.12347 -0.00001 0.00000 -0.00111 -0.00111 3.12237 D17 3.09492 0.00001 0.00000 0.00110 0.00110 3.09602 D18 -0.03390 0.00002 0.00000 0.00132 0.00132 -0.03257 D19 1.11505 0.00002 0.00000 0.00111 0.00111 1.11615 D20 -3.06895 0.00002 0.00000 0.00111 0.00111 -3.06784 D21 -0.96389 0.00002 0.00000 0.00115 0.00115 -0.96274 D22 -2.01137 -0.00002 0.00000 -0.00123 -0.00123 -2.01260 D23 0.08782 -0.00002 0.00000 -0.00123 -0.00123 0.08659 D24 2.19288 -0.00001 0.00000 -0.00118 -0.00118 2.19170 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.014850 0.001800 NO RMS Displacement 0.004813 0.001200 NO Predicted change in Energy=-1.160063D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000108 -0.004425 0.000007 2 6 0 -0.000020 0.000450 1.334781 3 6 0 1.272371 -0.000293 2.107829 4 6 0 2.262590 -0.844945 1.811734 5 1 0 2.164273 -1.577233 1.020157 6 1 0 3.195956 -0.833648 2.363229 7 1 0 -0.926291 -0.021699 -0.562960 8 1 0 0.922851 0.020663 -0.566051 9 6 0 -1.288060 0.024129 2.121685 10 1 0 -1.327432 -0.803396 2.836813 11 1 0 -1.388229 0.948037 2.698553 12 1 0 -2.150760 -0.052437 1.459292 13 6 0 1.389372 0.980556 3.249351 14 1 0 0.660940 0.767429 4.036993 15 1 0 2.384179 0.943800 3.694195 16 1 0 1.200687 2.003711 2.909780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334782 0.000000 3 C 2.462028 1.488820 0.000000 4 C 3.017889 2.462028 1.334782 0.000000 5 H 2.863222 2.696709 2.113117 1.082824 0.000000 6 H 4.060280 3.459435 2.111845 1.084180 1.849630 7 H 1.084180 2.111845 3.459435 4.060280 3.804935 8 H 1.082824 2.113117 2.696709 2.863222 2.571081 9 C 2.482279 1.509578 2.560585 3.668580 3.961860 10 H 3.232365 2.159697 2.816979 3.733735 4.011368 11 H 3.180694 2.164467 2.885667 4.162897 4.670576 12 H 2.599625 2.154991 3.484415 4.497772 4.597538 13 C 3.668580 2.560585 1.509578 2.482279 3.480240 14 H 4.162897 2.885667 2.164467 3.180694 4.105942 15 H 4.497772 3.484415 2.154991 2.599625 3.681637 16 H 3.733735 2.816979 2.159697 3.232365 4.162011 6 7 8 9 10 6 H 0.000000 7 H 5.120036 0.000000 8 H 3.804935 1.849630 0.000000 9 C 4.571709 2.709298 3.480240 0.000000 10 H 4.548213 3.511470 4.162011 1.094420 0.000000 11 H 4.929665 3.433838 4.105942 1.093808 1.757933 12 H 5.478574 2.364270 3.681637 1.090357 1.771827 13 C 2.709298 4.571709 3.961860 3.058598 3.276232 14 H 3.433838 4.929665 4.670576 2.831872 2.803845 15 H 2.364270 5.478574 4.597538 4.099259 4.190926 16 H 3.511470 4.548213 4.011368 3.276232 3.778434 11 12 13 14 15 11 H 0.000000 12 H 1.765834 0.000000 13 C 2.831872 4.099259 0.000000 14 H 2.454207 3.901587 1.093808 0.000000 15 H 3.901587 5.152956 1.090357 1.765834 0.000000 16 H 2.803845 4.190926 1.094420 1.757933 1.771827 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491636 1.426607 1.168529 2 6 0 -0.016834 0.744219 0.124233 3 6 0 0.016834 -0.744219 0.124233 4 6 0 0.491636 -1.426607 1.168529 5 1 0 0.895141 -0.922679 2.037866 6 1 0 0.499924 -2.510730 1.175875 7 1 0 -0.499924 2.510730 1.175875 8 1 0 -0.895141 0.922679 2.037866 9 6 0 0.491636 1.448120 -1.110599 10 1 0 1.511753 1.133024 -1.351080 11 1 0 -0.125818 1.220636 -1.984338 12 1 0 0.489559 2.529540 -0.971296 13 6 0 -0.491636 -1.448120 -1.110599 14 1 0 0.125818 -1.220636 -1.984338 15 1 0 -0.489559 -2.529540 -0.971296 16 1 0 -1.511753 -1.133024 -1.351080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7589408 3.0773338 2.1712949 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 111 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9132630984 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.25D-05 NBF= 111 111 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 111 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199577/Gau-605433.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000071 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) 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) = -234.697147470 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0049 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 -0.000023646 -0.000036996 -0.000026869 2 6 0.000011408 -0.000050541 0.000022530 3 6 -0.000003467 0.000043729 -0.000035608 4 6 0.000047180 0.000016808 -0.000011886 5 1 0.000002594 -0.000018080 0.000029836 6 1 -0.000004127 0.000002261 -0.000001417 7 1 0.000002448 -0.000000821 0.000004181 8 1 -0.000016547 0.000030050 -0.000006858 9 6 -0.000000004 0.000057551 -0.000016764 10 1 -0.000000556 -0.000000075 -0.000005853 11 1 -0.000006494 -0.000000554 0.000005756 12 1 0.000000046 0.000000249 0.000004220 13 6 -0.000009783 -0.000049155 0.000032882 14 1 -0.000000475 0.000006532 0.000005720 15 1 -0.000003247 0.000002497 0.000001050 16 1 0.000004669 -0.000003454 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057551 RMS 0.000021224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071731 RMS 0.000021557 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.33D-06 DEPred=-1.16D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 5.0454D-01 4.5059D-02 Trust test= 1.15D+00 RLast= 1.50D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00536 0.00639 0.00646 0.01415 0.01845 Eigenvalues --- 0.02950 0.02952 0.02952 0.03163 0.07114 Eigenvalues --- 0.07117 0.07148 0.07155 0.15918 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.24773 0.24998 Eigenvalues --- 0.24999 0.25814 0.31391 0.31395 0.33575 Eigenvalues --- 0.34307 0.34308 0.34375 0.34378 0.34772 Eigenvalues --- 0.34773 0.35496 0.35506 0.35637 0.35645 Eigenvalues --- 0.58391 0.58465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-7.25865622D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52220 -0.52220 Iteration 1 RMS(Cart)= 0.00336983 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 1.29D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52237 0.00003 0.00000 0.00006 0.00006 2.52243 R2 2.04880 -0.00000 0.00002 -0.00002 -0.00000 2.04880 R3 2.04624 -0.00001 -0.00009 0.00001 -0.00008 2.04616 R4 2.81346 0.00004 0.00003 0.00012 0.00015 2.81362 R5 2.85269 0.00000 -0.00002 0.00001 -0.00001 2.85268 R6 2.52237 0.00003 0.00000 0.00006 0.00006 2.52243 R7 2.85269 0.00000 -0.00002 0.00001 -0.00001 2.85268 R8 2.04624 -0.00001 -0.00009 0.00001 -0.00008 2.04616 R9 2.04880 -0.00000 0.00002 -0.00002 -0.00000 2.04880 R10 2.06815 -0.00000 0.00000 -0.00001 -0.00001 2.06814 R11 2.06700 0.00000 0.00001 0.00001 0.00002 2.06702 R12 2.06048 -0.00000 0.00000 -0.00001 -0.00001 2.06047 R13 2.06700 0.00000 0.00001 0.00001 0.00002 2.06702 R14 2.06048 -0.00000 0.00000 -0.00001 -0.00001 2.06047 R15 2.06815 -0.00000 0.00000 -0.00001 -0.00001 2.06814 A1 2.11675 -0.00001 -0.00007 -0.00006 -0.00013 2.11661 A2 2.12088 0.00002 0.00007 0.00011 0.00019 2.12106 A3 2.04549 -0.00001 -0.00000 -0.00006 -0.00006 2.04543 A4 2.11665 0.00007 0.00006 0.00030 0.00037 2.11702 A5 2.11930 -0.00006 0.00004 -0.00029 -0.00025 2.11904 A6 2.04716 -0.00001 -0.00008 -0.00004 -0.00012 2.04704 A7 2.11665 0.00007 0.00006 0.00030 0.00037 2.11702 A8 2.04716 -0.00001 -0.00008 -0.00004 -0.00012 2.04704 A9 2.11930 -0.00006 0.00004 -0.00029 -0.00025 2.11904 A10 2.12088 0.00002 0.00007 0.00011 0.00019 2.12106 A11 2.11675 -0.00001 -0.00007 -0.00006 -0.00013 2.11661 A12 2.04549 -0.00001 -0.00000 -0.00006 -0.00006 2.04543 A13 1.93848 -0.00001 0.00000 -0.00005 -0.00005 1.93843 A14 1.94583 0.00001 -0.00005 0.00013 0.00008 1.94591 A15 1.93619 0.00000 0.00002 0.00000 0.00003 1.93622 A16 1.86583 -0.00000 0.00001 -0.00001 -0.00000 1.86582 A17 1.89167 -0.00000 0.00001 -0.00005 -0.00004 1.89163 A18 1.88310 -0.00001 0.00002 -0.00003 -0.00001 1.88309 A19 1.94583 0.00001 -0.00005 0.00013 0.00008 1.94591 A20 1.93619 0.00000 0.00002 0.00000 0.00003 1.93622 A21 1.93848 -0.00001 0.00000 -0.00005 -0.00005 1.93843 A22 1.88310 -0.00001 0.00002 -0.00003 -0.00001 1.88309 A23 1.86583 -0.00000 0.00001 -0.00001 -0.00000 1.86582 A24 1.89167 -0.00000 0.00001 -0.00005 -0.00004 1.89163 D1 3.12237 0.00001 -0.00058 0.00095 0.00037 3.12274 D2 -0.03257 -0.00001 0.00069 -0.00105 -0.00036 -0.03293 D3 -0.03223 -0.00002 -0.00069 -0.00004 -0.00073 -0.03296 D4 3.09602 -0.00004 0.00057 -0.00204 -0.00146 3.09456 D5 -0.82863 0.00000 0.00478 -0.00077 0.00401 -0.82462 D6 2.32578 0.00002 0.00356 0.00115 0.00471 2.33050 D7 2.32578 0.00002 0.00356 0.00115 0.00471 2.33050 D8 -0.80299 0.00004 0.00235 0.00307 0.00542 -0.79757 D9 2.19170 0.00000 -0.00062 0.00056 -0.00006 2.19164 D10 -2.01260 0.00001 -0.00064 0.00060 -0.00004 -2.01264 D11 0.08659 0.00001 -0.00064 0.00065 0.00001 0.08660 D12 -0.96274 -0.00001 0.00060 -0.00136 -0.00076 -0.96349 D13 1.11615 -0.00001 0.00058 -0.00132 -0.00074 1.11541 D14 -3.06784 -0.00001 0.00058 -0.00127 -0.00069 -3.06853 D15 -0.03223 -0.00002 -0.00069 -0.00004 -0.00073 -0.03296 D16 3.12237 0.00001 -0.00058 0.00095 0.00037 3.12274 D17 3.09602 -0.00004 0.00057 -0.00204 -0.00146 3.09456 D18 -0.03257 -0.00001 0.00069 -0.00105 -0.00036 -0.03293 D19 1.11615 -0.00001 0.00058 -0.00132 -0.00074 1.11541 D20 -3.06784 -0.00001 0.00058 -0.00127 -0.00069 -3.06853 D21 -0.96274 -0.00001 0.00060 -0.00136 -0.00076 -0.96349 D22 -2.01260 0.00001 -0.00064 0.00060 -0.00004 -2.01264 D23 0.08659 0.00001 -0.00064 0.00065 0.00001 0.08660 D24 2.19170 0.00000 -0.00062 0.00056 -0.00006 2.19164 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008497 0.001800 NO RMS Displacement 0.003370 0.001200 NO Predicted change in Energy=-3.629337D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000459 -0.007577 -0.000391 2 6 0 0.000162 -0.000118 1.334403 3 6 0 1.272771 -0.000223 2.107250 4 6 0 2.264413 -0.842871 1.810065 5 1 0 2.167283 -1.574733 1.018005 6 1 0 3.197547 -0.830911 2.361933 7 1 0 -0.927263 -0.024967 -0.562684 8 1 0 0.921824 0.016461 -0.567164 9 6 0 -1.287602 0.026899 2.121641 10 1 0 -1.327902 -0.799227 2.838323 11 1 0 -1.386352 0.952026 2.696816 12 1 0 -2.150622 -0.049749 1.459681 13 6 0 1.388084 0.978498 3.250762 14 1 0 0.659655 0.762933 4.037756 15 1 0 2.382778 0.942195 3.695885 16 1 0 1.198219 2.002062 2.913108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334815 0.000000 3 C 2.462381 1.488901 0.000000 4 C 3.017468 2.462381 1.334815 0.000000 5 H 2.862205 2.697394 2.113218 1.082781 0.000000 6 H 4.060259 3.459669 2.111794 1.084177 1.849556 7 H 1.084177 2.111794 3.459669 4.060259 3.804808 8 H 1.082781 2.113218 2.697394 2.862205 2.568234 9 C 2.482125 1.509573 2.560557 3.670203 3.964779 10 H 3.232199 2.159654 2.817157 3.736837 4.016378 11 H 3.180638 2.164525 2.885359 4.163660 4.672391 12 H 2.599382 2.155001 3.484453 4.499372 4.600539 13 C 3.670203 2.560557 1.509573 2.482125 3.480135 14 H 4.163660 2.885359 2.164525 3.180638 4.105669 15 H 4.499372 3.484453 2.155001 2.599382 3.681359 16 H 3.736837 2.817157 2.159654 3.232199 4.162206 6 7 8 9 10 6 H 0.000000 7 H 5.120253 0.000000 8 H 3.804808 1.849556 0.000000 9 C 4.572761 2.708899 3.480135 0.000000 10 H 4.550566 3.510960 4.162206 1.094413 0.000000 11 H 4.929822 3.433601 4.105669 1.093818 1.757932 12 H 5.479707 2.363722 3.681359 1.090353 1.771790 13 C 2.708899 4.572761 3.964779 3.056101 3.272154 14 H 3.433601 4.929822 4.672391 2.829320 2.798100 15 H 2.363722 5.479707 4.600539 4.097280 4.187734 16 H 3.510960 4.550566 4.016378 3.272154 3.772810 11 12 13 14 15 11 H 0.000000 12 H 1.765832 0.000000 13 C 2.829320 4.097280 0.000000 14 H 2.453573 3.899305 1.093818 0.000000 15 H 3.899305 5.151338 1.090353 1.765832 0.000000 16 H 2.798100 4.187734 1.094413 1.757932 1.771790 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488896 1.427326 1.169622 2 6 0 -0.016540 0.744267 0.124615 3 6 0 0.016540 -0.744267 0.124615 4 6 0 0.488896 -1.427326 1.169622 5 1 0 0.891574 -0.924150 2.039725 6 1 0 0.496837 -2.511454 1.176297 7 1 0 -0.496837 2.511454 1.176297 8 1 0 -0.891574 0.924150 2.039725 9 6 0 0.488896 1.447729 -1.111705 10 1 0 1.508495 1.132682 -1.354408 11 1 0 -0.130534 1.219822 -1.983944 12 1 0 0.487032 2.529203 -0.972858 13 6 0 -0.488896 -1.447729 -1.111705 14 1 0 0.130534 -1.219822 -1.983944 15 1 0 -0.487032 -2.529203 -0.972858 16 1 0 -1.508495 -1.132682 -1.354408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7593560 3.0800164 2.1695442 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 111 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9159386537 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.24D-05 NBF= 111 111 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 111 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199577/Gau-605433.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000017 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) 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) = -234.697147816 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0049 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 -0.000035597 0.000023143 -0.000004729 2 6 0.000060348 0.000002765 0.000043973 3 6 -0.000066840 0.000002804 -0.000033283 4 6 0.000014165 -0.000004759 0.000040022 5 1 0.000004665 -0.000010559 -0.000015328 6 1 -0.000001133 0.000007327 -0.000013869 7 1 0.000008067 -0.000013275 0.000002450 8 1 0.000012856 -0.000004471 -0.000013525 9 6 -0.000012708 0.000005270 -0.000013047 10 1 -0.000015325 -0.000002421 0.000007838 11 1 0.000001439 -0.000009532 -0.000010090 12 1 0.000002448 -0.000003294 0.000001149 13 6 0.000014623 -0.000006912 0.000009895 14 1 0.000010357 -0.000000587 -0.000009334 15 1 -0.000000928 0.000001990 -0.000003653 16 1 0.000003563 0.000012510 0.000011531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066840 RMS 0.000019255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048681 RMS 0.000014909 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.46D-07 DEPred=-3.63D-07 R= 9.52D-01 Trust test= 9.52D-01 RLast= 9.98D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00488 0.00639 0.00645 0.01415 0.01845 Eigenvalues --- 0.02952 0.02952 0.02995 0.03283 0.07113 Eigenvalues --- 0.07143 0.07148 0.07163 0.15820 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16051 0.16281 0.24968 0.24998 Eigenvalues --- 0.24999 0.26575 0.31391 0.31462 0.33866 Eigenvalues --- 0.34307 0.34325 0.34378 0.34529 0.34772 Eigenvalues --- 0.34772 0.35496 0.35500 0.35645 0.36035 Eigenvalues --- 0.58364 0.58391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.42386595D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98841 0.07894 -0.06735 Iteration 1 RMS(Cart)= 0.00046153 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.23D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52243 0.00002 -0.00000 0.00003 0.00003 2.52246 R2 2.04880 -0.00001 0.00000 -0.00002 -0.00002 2.04878 R3 2.04616 0.00002 -0.00001 0.00005 0.00004 2.04620 R4 2.81362 -0.00003 0.00000 -0.00006 -0.00006 2.81356 R5 2.85268 0.00001 -0.00000 0.00004 0.00004 2.85272 R6 2.52243 0.00002 -0.00000 0.00003 0.00003 2.52246 R7 2.85268 0.00001 -0.00000 0.00004 0.00004 2.85272 R8 2.04616 0.00002 -0.00001 0.00005 0.00004 2.04620 R9 2.04880 -0.00001 0.00000 -0.00002 -0.00002 2.04878 R10 2.06814 0.00001 0.00000 0.00002 0.00002 2.06816 R11 2.06702 -0.00001 0.00000 -0.00003 -0.00003 2.06698 R12 2.06047 -0.00000 0.00000 -0.00001 -0.00001 2.06046 R13 2.06702 -0.00001 0.00000 -0.00003 -0.00003 2.06698 R14 2.06047 -0.00000 0.00000 -0.00001 -0.00001 2.06046 R15 2.06814 0.00001 0.00000 0.00002 0.00002 2.06816 A1 2.11661 -0.00000 -0.00001 -0.00000 -0.00001 2.11660 A2 2.12106 0.00001 0.00001 0.00004 0.00005 2.12111 A3 2.04543 -0.00000 0.00000 -0.00003 -0.00003 2.04540 A4 2.11702 -0.00000 0.00000 0.00001 0.00002 2.11704 A5 2.11904 -0.00005 0.00001 -0.00019 -0.00018 2.11886 A6 2.04704 0.00005 -0.00001 0.00017 0.00016 2.04721 A7 2.11702 -0.00000 0.00000 0.00001 0.00002 2.11704 A8 2.04704 0.00005 -0.00001 0.00017 0.00016 2.04721 A9 2.11904 -0.00005 0.00001 -0.00019 -0.00018 2.11886 A10 2.12106 0.00001 0.00001 0.00004 0.00005 2.12111 A11 2.11661 -0.00000 -0.00001 -0.00000 -0.00001 2.11660 A12 2.04543 -0.00000 0.00000 -0.00003 -0.00003 2.04540 A13 1.93843 0.00002 0.00000 0.00015 0.00015 1.93858 A14 1.94591 -0.00001 -0.00001 -0.00002 -0.00003 1.94588 A15 1.93622 -0.00001 0.00000 -0.00005 -0.00005 1.93617 A16 1.86582 -0.00000 0.00000 -0.00000 -0.00000 1.86582 A17 1.89163 -0.00001 0.00000 -0.00006 -0.00005 1.89157 A18 1.88309 0.00000 0.00000 -0.00002 -0.00002 1.88307 A19 1.94591 -0.00001 -0.00001 -0.00002 -0.00003 1.94588 A20 1.93622 -0.00001 0.00000 -0.00005 -0.00005 1.93617 A21 1.93843 0.00002 0.00000 0.00015 0.00015 1.93858 A22 1.88309 0.00000 0.00000 -0.00002 -0.00002 1.88307 A23 1.86582 -0.00000 0.00000 -0.00000 -0.00000 1.86582 A24 1.89163 -0.00001 0.00000 -0.00006 -0.00005 1.89157 D1 3.12274 -0.00001 -0.00008 -0.00032 -0.00040 3.12234 D2 -0.03293 -0.00001 0.00009 -0.00039 -0.00030 -0.03323 D3 -0.03296 0.00000 -0.00008 0.00007 -0.00002 -0.03297 D4 3.09456 0.00001 0.00009 -0.00000 0.00009 3.09464 D5 -0.82462 0.00000 0.00057 -0.00005 0.00052 -0.82410 D6 2.33050 -0.00000 0.00040 0.00002 0.00042 2.33092 D7 2.33050 -0.00000 0.00040 0.00002 0.00042 2.33092 D8 -0.79757 -0.00000 0.00024 0.00009 0.00033 -0.79725 D9 2.19164 -0.00000 -0.00008 0.00013 0.00005 2.19169 D10 -2.01264 0.00000 -0.00008 0.00021 0.00013 -2.01251 D11 0.08660 -0.00000 -0.00008 0.00014 0.00005 0.08666 D12 -0.96349 0.00000 0.00009 0.00006 0.00015 -0.96334 D13 1.11541 0.00001 0.00008 0.00015 0.00023 1.11564 D14 -3.06853 -0.00000 0.00008 0.00007 0.00015 -3.06838 D15 -0.03296 0.00000 -0.00008 0.00007 -0.00002 -0.03297 D16 3.12274 -0.00001 -0.00008 -0.00032 -0.00040 3.12234 D17 3.09456 0.00001 0.00009 -0.00000 0.00009 3.09464 D18 -0.03293 -0.00001 0.00009 -0.00039 -0.00030 -0.03323 D19 1.11541 0.00001 0.00008 0.00015 0.00023 1.11564 D20 -3.06853 -0.00000 0.00008 0.00007 0.00015 -3.06838 D21 -0.96349 0.00000 0.00009 0.00006 0.00015 -0.96334 D22 -2.01264 0.00000 -0.00008 0.00021 0.00013 -2.01251 D23 0.08660 -0.00000 -0.00008 0.00014 0.00005 0.08666 D24 2.19164 -0.00000 -0.00008 0.00013 0.00005 2.19169 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001253 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-3.694404D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3348 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0842 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0828 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4889 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5096 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3348 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5096 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0842 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0938 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0904 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.2729 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5278 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.1946 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2962 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4123 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.2869 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.2962 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.2869 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.4123 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5278 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.2729 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.1946 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.0639 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.4923 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.9371 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.9039 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.3824 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.893 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.4923 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.9371 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.0639 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.893 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.9039 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.3824 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.9198 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -1.887 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -1.8883 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 177.305 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -47.247 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 133.5277 -DE/DX = 0.0 ! ! D7 D(9,2,3,4) 133.5277 -DE/DX = 0.0 ! ! D8 D(9,2,3,13) -45.6976 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) 125.5716 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) -115.316 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) 4.9619 -DE/DX = 0.0 ! ! D12 D(3,2,9,10) -55.2041 -DE/DX = 0.0 ! ! D13 D(3,2,9,11) 63.9083 -DE/DX = 0.0 ! ! D14 D(3,2,9,12) -175.8137 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.8883 -DE/DX = 0.0 ! ! D16 D(2,3,4,6) 178.9198 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) 177.305 -DE/DX = 0.0 ! ! D18 D(13,3,4,6) -1.887 -DE/DX = 0.0 ! ! D19 D(2,3,13,14) 63.9083 -DE/DX = 0.0 ! ! D20 D(2,3,13,15) -175.8137 -DE/DX = 0.0 ! ! D21 D(2,3,13,16) -55.2041 -DE/DX = 0.0 ! ! D22 D(4,3,13,14) -115.316 -DE/DX = 0.0 ! ! D23 D(4,3,13,15) 4.9619 -DE/DX = 0.0 ! ! D24 D(4,3,13,16) 125.5716 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000459 -0.007577 -0.000391 2 6 0 0.000162 -0.000118 1.334403 3 6 0 1.272771 -0.000223 2.107250 4 6 0 2.264413 -0.842871 1.810065 5 1 0 2.167283 -1.574733 1.018005 6 1 0 3.197547 -0.830911 2.361933 7 1 0 -0.927263 -0.024967 -0.562684 8 1 0 0.921824 0.016461 -0.567164 9 6 0 -1.287602 0.026899 2.121641 10 1 0 -1.327902 -0.799227 2.838323 11 1 0 -1.386352 0.952026 2.696816 12 1 0 -2.150622 -0.049749 1.459681 13 6 0 1.388084 0.978498 3.250762 14 1 0 0.659655 0.762933 4.037756 15 1 0 2.382778 0.942195 3.695885 16 1 0 1.198219 2.002062 2.913108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334815 0.000000 3 C 2.462381 1.488901 0.000000 4 C 3.017468 2.462381 1.334815 0.000000 5 H 2.862205 2.697394 2.113218 1.082781 0.000000 6 H 4.060259 3.459669 2.111794 1.084177 1.849556 7 H 1.084177 2.111794 3.459669 4.060259 3.804808 8 H 1.082781 2.113218 2.697394 2.862205 2.568234 9 C 2.482125 1.509573 2.560557 3.670203 3.964779 10 H 3.232199 2.159654 2.817157 3.736837 4.016378 11 H 3.180638 2.164525 2.885359 4.163660 4.672391 12 H 2.599382 2.155001 3.484453 4.499372 4.600539 13 C 3.670203 2.560557 1.509573 2.482125 3.480135 14 H 4.163660 2.885359 2.164525 3.180638 4.105669 15 H 4.499372 3.484453 2.155001 2.599382 3.681359 16 H 3.736837 2.817157 2.159654 3.232199 4.162206 6 7 8 9 10 6 H 0.000000 7 H 5.120253 0.000000 8 H 3.804808 1.849556 0.000000 9 C 4.572761 2.708899 3.480135 0.000000 10 H 4.550566 3.510960 4.162206 1.094413 0.000000 11 H 4.929822 3.433601 4.105669 1.093818 1.757932 12 H 5.479707 2.363722 3.681359 1.090353 1.771790 13 C 2.708899 4.572761 3.964779 3.056101 3.272154 14 H 3.433601 4.929822 4.672391 2.829320 2.798100 15 H 2.363722 5.479707 4.600539 4.097280 4.187734 16 H 3.510960 4.550566 4.016378 3.272154 3.772810 11 12 13 14 15 11 H 0.000000 12 H 1.765832 0.000000 13 C 2.829320 4.097280 0.000000 14 H 2.453573 3.899305 1.093818 0.000000 15 H 3.899305 5.151338 1.090353 1.765832 0.000000 16 H 2.798100 4.187734 1.094413 1.757932 1.771790 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488896 1.427326 1.169622 2 6 0 -0.016540 0.744267 0.124615 3 6 0 0.016540 -0.744267 0.124615 4 6 0 0.488896 -1.427326 1.169622 5 1 0 0.891574 -0.924150 2.039725 6 1 0 0.496837 -2.511454 1.176297 7 1 0 -0.496837 2.511454 1.176297 8 1 0 -0.891574 0.924150 2.039725 9 6 0 0.488896 1.447729 -1.111705 10 1 0 1.508495 1.132682 -1.354408 11 1 0 -0.130534 1.219822 -1.983944 12 1 0 0.487032 2.529203 -0.972858 13 6 0 -0.488896 -1.447729 -1.111705 14 1 0 0.130534 -1.219822 -1.983944 15 1 0 -0.487032 -2.529203 -0.972858 16 1 0 -1.508495 -1.132682 -1.354408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7593560 3.0800164 2.1695442 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18402 -10.18372 -10.16801 -10.16800 -10.15833 Alpha occ. eigenvalues -- -10.15832 -0.83289 -0.76089 -0.70171 -0.67747 Alpha occ. eigenvalues -- -0.59424 -0.50429 -0.47829 -0.45057 -0.43524 Alpha occ. eigenvalues -- -0.42045 -0.41210 -0.39482 -0.38018 -0.36068 Alpha occ. eigenvalues -- -0.33758 -0.28176 -0.23988 Alpha virt. eigenvalues -- -0.02385 0.00303 0.02118 0.02498 0.02746 Alpha virt. eigenvalues -- 0.03900 0.04574 0.05452 0.06116 0.06149 Alpha virt. eigenvalues -- 0.07327 0.08536 0.09080 0.09928 0.10153 Alpha virt. eigenvalues -- 0.11349 0.12168 0.13332 0.14366 0.14782 Alpha virt. eigenvalues -- 0.15447 0.15705 0.17780 0.18540 0.19237 Alpha virt. eigenvalues -- 0.19514 0.19939 0.20546 0.20716 0.22060 Alpha virt. eigenvalues -- 0.23231 0.24313 0.24662 0.26049 0.26632 Alpha virt. eigenvalues -- 0.26922 0.28905 0.29402 0.36145 0.36644 Alpha virt. eigenvalues -- 0.38821 0.40853 0.42045 0.43180 0.46141 Alpha virt. eigenvalues -- 0.48072 0.48629 0.50309 0.51635 0.52534 Alpha virt. eigenvalues -- 0.54399 0.55328 0.56078 0.56357 0.58615 Alpha virt. eigenvalues -- 0.60102 0.60388 0.61600 0.62027 0.63613 Alpha virt. eigenvalues -- 0.64259 0.66527 0.67066 0.67129 0.68496 Alpha virt. eigenvalues -- 0.68989 0.70835 0.71917 0.72497 0.74703 Alpha virt. eigenvalues -- 0.77586 0.78328 0.79078 0.83030 0.84445 Alpha virt. eigenvalues -- 0.84863 0.86551 0.90765 0.91853 0.97019 Alpha virt. eigenvalues -- 0.97148 1.01737 1.06303 1.06711 1.09625 Alpha virt. eigenvalues -- 1.09820 1.12068 1.14500 1.15097 1.19448 Alpha virt. eigenvalues -- 1.21370 1.23758 1.27490 1.27523 1.29779 Alpha virt. eigenvalues -- 1.32328 1.35122 1.37036 1.43677 1.46739 Alpha virt. eigenvalues -- 1.47493 1.49343 1.49720 1.54311 1.55000 Alpha virt. eigenvalues -- 1.61140 1.66611 1.74280 1.74643 1.75917 Alpha virt. eigenvalues -- 1.78778 1.84982 1.88134 1.93313 1.95325 Alpha virt. eigenvalues -- 1.96880 1.97906 2.05968 2.11721 2.14417 Alpha virt. eigenvalues -- 2.16684 2.18849 2.19821 2.23439 2.26027 Alpha virt. eigenvalues -- 2.32389 2.33507 2.35650 2.35860 2.37691 Alpha virt. eigenvalues -- 2.39657 2.44010 2.44737 2.48764 2.50528 Alpha virt. eigenvalues -- 2.62055 2.66256 2.70594 2.73565 2.78471 Alpha virt. eigenvalues -- 2.80452 2.82125 2.82484 2.86906 2.88558 Alpha virt. eigenvalues -- 2.89640 2.89919 2.96181 2.98450 3.03565 Alpha virt. eigenvalues -- 3.12323 3.13648 3.15203 3.16453 3.23123 Alpha virt. eigenvalues -- 3.25103 3.29360 3.30374 3.30465 3.35822 Alpha virt. eigenvalues -- 3.35866 3.36975 3.42660 3.45049 3.45631 Alpha virt. eigenvalues -- 3.48118 3.50077 3.57728 3.59727 3.62057 Alpha virt. eigenvalues -- 3.63888 3.65568 3.67352 3.69665 3.70418 Alpha virt. eigenvalues -- 3.74665 3.76145 3.79194 3.87601 3.88033 Alpha virt. eigenvalues -- 3.96884 3.97182 4.03073 4.18453 4.20546 Alpha virt. eigenvalues -- 4.21235 4.22983 4.23548 4.31894 4.36226 Alpha virt. eigenvalues -- 4.60154 4.84199 5.00637 23.80317 23.81345 Alpha virt. eigenvalues -- 24.00503 24.03927 24.20545 24.21330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346939 0.444068 -0.002481 -0.077299 -0.006036 0.004053 2 C 0.444068 4.920644 0.170856 -0.002481 0.003482 0.038679 3 C -0.002481 0.170856 4.920644 0.444068 -0.049371 -0.037220 4 C -0.077299 -0.002481 0.444068 5.346939 0.413334 0.376459 5 H -0.006036 0.003482 -0.049371 0.413334 0.568516 -0.039385 6 H 0.004053 0.038679 -0.037220 0.376459 -0.039385 0.585744 7 H 0.376459 -0.037220 0.038679 0.004053 -0.000195 0.000029 8 H 0.413334 -0.049371 0.003482 -0.006036 0.000924 -0.000195 9 C -0.113314 0.395721 -0.150674 -0.002967 0.001847 0.001321 10 H 0.007328 -0.040580 -0.001262 -0.011659 0.000050 -0.000112 11 H 0.002120 -0.052432 -0.006380 0.003243 0.000063 0.000009 12 H -0.010508 -0.046769 0.029612 0.002968 -0.000092 0.000028 13 C -0.002967 -0.150674 0.395721 -0.113314 0.008908 -0.019993 14 H 0.003243 -0.006380 -0.052432 0.002120 -0.000388 0.000459 15 H 0.002968 0.029612 -0.046769 -0.010508 0.000272 0.003669 16 H -0.011659 -0.001262 -0.040580 0.007328 -0.000437 0.000306 7 8 9 10 11 12 1 C 0.376459 0.413334 -0.113314 0.007328 0.002120 -0.010508 2 C -0.037220 -0.049371 0.395721 -0.040580 -0.052432 -0.046769 3 C 0.038679 0.003482 -0.150674 -0.001262 -0.006380 0.029612 4 C 0.004053 -0.006036 -0.002967 -0.011659 0.003243 0.002968 5 H -0.000195 0.000924 0.001847 0.000050 0.000063 -0.000092 6 H 0.000029 -0.000195 0.001321 -0.000112 0.000009 0.000028 7 H 0.585744 -0.039385 -0.019993 0.000306 0.000459 0.003669 8 H -0.039385 0.568516 0.008908 -0.000437 -0.000388 0.000272 9 C -0.019993 0.008908 5.327969 0.412165 0.418819 0.390929 10 H 0.000306 -0.000437 0.412165 0.570506 -0.040632 -0.024951 11 H 0.000459 -0.000388 0.418819 -0.040632 0.581325 -0.027223 12 H 0.003669 0.000272 0.390929 -0.024951 -0.027223 0.563859 13 C 0.001321 0.001847 -0.099749 -0.004227 -0.003673 0.003462 14 H 0.000009 0.000063 -0.003673 0.000764 -0.003060 0.000069 15 H 0.000028 -0.000092 0.003462 -0.000097 0.000069 -0.000011 16 H -0.000112 0.000050 -0.004227 0.000512 0.000764 -0.000097 13 14 15 16 1 C -0.002967 0.003243 0.002968 -0.011659 2 C -0.150674 -0.006380 0.029612 -0.001262 3 C 0.395721 -0.052432 -0.046769 -0.040580 4 C -0.113314 0.002120 -0.010508 0.007328 5 H 0.008908 -0.000388 0.000272 -0.000437 6 H -0.019993 0.000459 0.003669 0.000306 7 H 0.001321 0.000009 0.000028 -0.000112 8 H 0.001847 0.000063 -0.000092 0.000050 9 C -0.099749 -0.003673 0.003462 -0.004227 10 H -0.004227 0.000764 -0.000097 0.000512 11 H -0.003673 -0.003060 0.000069 0.000764 12 H 0.003462 0.000069 -0.000011 -0.000097 13 C 5.327969 0.418819 0.390929 0.412165 14 H 0.418819 0.581325 -0.027223 -0.040632 15 H 0.390929 -0.027223 0.563859 -0.024951 16 H 0.412165 -0.040632 -0.024951 0.570506 Mulliken charges: 1 1 C -0.376247 2 C 0.384107 3 C 0.384107 4 C -0.376247 5 H 0.098507 6 H 0.086150 7 H 0.086150 8 H 0.098507 9 C -0.566544 10 H 0.132326 11 H 0.126915 12 H 0.114786 13 C -0.566544 14 H 0.126915 15 H 0.114786 16 H 0.132326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.191590 2 C 0.384107 3 C 0.384107 4 C -0.191590 9 C -0.192517 13 C -0.192517 Electronic spatial extent (au): = 649.8731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7043 Tot= 0.7043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0594 YY= -37.3496 ZZ= -38.0255 XY= 0.3449 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2479 YY= 1.4619 ZZ= 0.7860 XY= 0.3449 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1174 XYY= 0.0000 XXY= 0.0000 XXZ= -2.1908 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0646 XYZ= -1.7648 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.3815 YYYY= -459.3199 ZZZZ= -321.0775 XXXY= 2.1818 XXXZ= -0.0000 YYYX= -3.9788 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -107.8120 XXZZ= -71.3950 YYZZ= -139.6082 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -5.5082 N-N= 2.249159386537D+02 E-N=-9.930825456577D+02 KE= 2.335593842231D+02 Symmetry A KE= 1.179017785936D+02 Symmetry B KE= 1.156576056296D+02 B after Tr= -0.000058 0.000558 0.000333 Rot= 1.000000 -0.000033 0.000029 0.000055 Ang= -0.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 C,2,B8,1,A7,7,D6,0 H,9,B9,2,A8,3,D7,0 H,9,B10,2,A9,3,D8,0 H,9,B11,2,A10,3,D9,0 C,3,B12,4,A11,5,D10,0 H,13,B13,3,A12,4,D11,0 H,13,B14,3,A13,4,D12,0 H,13,B15,3,A14,4,D13,0 Variables: B1=1.33481481 B2=1.48890095 B3=1.33481481 B4=1.08278108 B5=1.08417733 B6=1.08417733 B7=1.08278108 B8=1.50957298 B9=1.09441336 B10=1.09381758 B11=1.09035299 B12=1.50957298 B13=1.09381758 B14=1.09035299 B15=1.09441336 A1=121.29616201 A2=121.29616201 A3=121.5278368 A4=121.27290039 A5=121.27290039 A6=121.5278368 A7=121.41225521 A8=111.06386617 A9=111.49234038 A10=110.93708858 A11=121.41225521 A12=111.49234038 A13=110.93708858 A14=111.06386617 D1=-47.2470456 D2=-1.88828196 D3=178.91978675 D4=178.91978675 D5=-1.88828196 D6=-1.8869622 D7=-55.20411343 D8=63.90828463 D9=-175.81373107 D10=177.3049691 D11=-115.31603952 D12=4.96194478 D13=125.57156242 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C6H10\ESSELMAN\19-Jan-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H10 2,3-dimethyl-1,3-butadie ne gauche C2\\0,1\C,-0.000459273,-0.007576746,-0.000391262\C,0.0001620 01,-0.0001181709,1.3344025644\C,1.2727705344,-0.0002226722,2.107250255 6\C,2.2644133134,-0.8428709388,1.8100650053\H,2.1672832872,-1.57473251 98,1.018004876\H,3.1975474655,-0.8309108499,2.3619328225\H,-0.92726276 99,-0.0249673258,-0.5626841776\H,0.9218237256,0.0164614591,-0.56716379 08\C,-1.287602069,0.0268990229,2.1216409946\H,-1.3279024641,-0.7992265 011,2.8383229953\H,-1.3863519527,0.9520257268,2.6968156931\H,-2.150621 8488,-0.0497486565,1.45968055\C,1.3880841,0.9784983447,3.2507617454\H, 0.6596551543,0.7629328144,4.0377558145\H,2.3827783555,0.9421945169,3.6 958853319\H,1.1982193263,2.0020615466,2.9131075838\\Version=ES64L-G16R evC.01\State=1-A\HF=-234.6971478\RMSD=3.021e-09\RMSF=1.926e-05\Dipole= -0.1313894,0.1127069,0.2163673\Quadrupole=0.9567527,-1.2874708,0.33071 81,-0.1848622,0.3224443,0.8627783\PG=C02 [X(C6H10)]\\@ The archive entry for this job was punched. A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 3 minutes 1.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 4.1 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 19 08:21:45 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199577/Gau-605433.chk" ------------------------------------------ C6H10 2,3-dimethyl-1,3-butadiene gauche C2 ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.000459273,-0.007576746,-0.000391262 C,0,0.000162001,-0.0001181709,1.3344025644 C,0,1.2727705344,-0.0002226722,2.1072502556 C,0,2.2644133134,-0.8428709388,1.8100650053 H,0,2.1672832872,-1.5747325198,1.018004876 H,0,3.1975474655,-0.8309108499,2.3619328225 H,0,-0.9272627699,-0.0249673258,-0.5626841776 H,0,0.9218237256,0.0164614591,-0.5671637908 C,0,-1.287602069,0.0268990229,2.1216409946 H,0,-1.3279024641,-0.7992265011,2.8383229953 H,0,-1.3863519527,0.9520257268,2.6968156931 H,0,-2.1506218488,-0.0497486565,1.45968055 C,0,1.3880841,0.9784983447,3.2507617454 H,0,0.6596551543,0.7629328144,4.0377558145 H,0,2.3827783555,0.9421945169,3.6958853319 H,0,1.1982193263,2.0020615466,2.9131075838 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3348 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0842 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0828 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4889 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5096 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3348 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.5096 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.0842 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0938 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0938 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0944 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 121.2729 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5278 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 117.1946 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.2962 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4123 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.2869 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.2962 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 117.2869 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 121.4123 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.5278 calculate D2E/DX2 analytically ! ! A11 A(3,4,6) 121.2729 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 117.1946 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 111.0639 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 111.4923 calculate D2E/DX2 analytically ! ! A15 A(2,9,12) 110.9371 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.9039 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 108.3824 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 107.893 calculate D2E/DX2 analytically ! ! A19 A(3,13,14) 111.4923 calculate D2E/DX2 analytically ! ! A20 A(3,13,15) 110.9371 calculate D2E/DX2 analytically ! ! A21 A(3,13,16) 111.0639 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 107.893 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 106.9039 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 108.3824 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 178.9198 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,9) -1.887 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -1.8883 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 177.305 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -47.247 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) 133.5277 calculate D2E/DX2 analytically ! ! D7 D(9,2,3,4) 133.5277 calculate D2E/DX2 analytically ! ! D8 D(9,2,3,13) -45.6976 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,10) 125.5716 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,11) -115.316 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,12) 4.9619 calculate D2E/DX2 analytically ! ! D12 D(3,2,9,10) -55.2041 calculate D2E/DX2 analytically ! ! D13 D(3,2,9,11) 63.9083 calculate D2E/DX2 analytically ! ! D14 D(3,2,9,12) -175.8137 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -1.8883 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,6) 178.9198 calculate D2E/DX2 analytically ! ! D17 D(13,3,4,5) 177.305 calculate D2E/DX2 analytically ! ! D18 D(13,3,4,6) -1.887 calculate D2E/DX2 analytically ! ! D19 D(2,3,13,14) 63.9083 calculate D2E/DX2 analytically ! ! D20 D(2,3,13,15) -175.8137 calculate D2E/DX2 analytically ! ! D21 D(2,3,13,16) -55.2041 calculate D2E/DX2 analytically ! ! D22 D(4,3,13,14) -115.316 calculate D2E/DX2 analytically ! ! D23 D(4,3,13,15) 4.9619 calculate D2E/DX2 analytically ! ! D24 D(4,3,13,16) 125.5716 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.000459 -0.007577 -0.000391 2 6 0 0.000162 -0.000118 1.334403 3 6 0 1.272771 -0.000223 2.107250 4 6 0 2.264413 -0.842871 1.810065 5 1 0 2.167283 -1.574733 1.018005 6 1 0 3.197547 -0.830911 2.361933 7 1 0 -0.927263 -0.024967 -0.562684 8 1 0 0.921824 0.016461 -0.567164 9 6 0 -1.287602 0.026899 2.121641 10 1 0 -1.327902 -0.799227 2.838323 11 1 0 -1.386352 0.952026 2.696816 12 1 0 -2.150622 -0.049749 1.459681 13 6 0 1.388084 0.978498 3.250762 14 1 0 0.659655 0.762933 4.037756 15 1 0 2.382778 0.942195 3.695885 16 1 0 1.198219 2.002062 2.913108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334815 0.000000 3 C 2.462381 1.488901 0.000000 4 C 3.017468 2.462381 1.334815 0.000000 5 H 2.862205 2.697394 2.113218 1.082781 0.000000 6 H 4.060259 3.459669 2.111794 1.084177 1.849556 7 H 1.084177 2.111794 3.459669 4.060259 3.804808 8 H 1.082781 2.113218 2.697394 2.862205 2.568234 9 C 2.482125 1.509573 2.560557 3.670203 3.964779 10 H 3.232199 2.159654 2.817157 3.736837 4.016378 11 H 3.180638 2.164525 2.885359 4.163660 4.672391 12 H 2.599382 2.155001 3.484453 4.499372 4.600539 13 C 3.670203 2.560557 1.509573 2.482125 3.480135 14 H 4.163660 2.885359 2.164525 3.180638 4.105669 15 H 4.499372 3.484453 2.155001 2.599382 3.681359 16 H 3.736837 2.817157 2.159654 3.232199 4.162206 6 7 8 9 10 6 H 0.000000 7 H 5.120253 0.000000 8 H 3.804808 1.849556 0.000000 9 C 4.572761 2.708899 3.480135 0.000000 10 H 4.550566 3.510960 4.162206 1.094413 0.000000 11 H 4.929822 3.433601 4.105669 1.093818 1.757932 12 H 5.479707 2.363722 3.681359 1.090353 1.771790 13 C 2.708899 4.572761 3.964779 3.056101 3.272154 14 H 3.433601 4.929822 4.672391 2.829320 2.798100 15 H 2.363722 5.479707 4.600539 4.097280 4.187734 16 H 3.510960 4.550566 4.016378 3.272154 3.772810 11 12 13 14 15 11 H 0.000000 12 H 1.765832 0.000000 13 C 2.829320 4.097280 0.000000 14 H 2.453573 3.899305 1.093818 0.000000 15 H 3.899305 5.151338 1.090353 1.765832 0.000000 16 H 2.798100 4.187734 1.094413 1.757932 1.771790 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488896 1.427326 1.169622 2 6 0 -0.016540 0.744267 0.124615 3 6 0 0.016540 -0.744267 0.124615 4 6 0 0.488896 -1.427326 1.169622 5 1 0 0.891574 -0.924150 2.039725 6 1 0 0.496837 -2.511454 1.176297 7 1 0 -0.496837 2.511454 1.176297 8 1 0 -0.891574 0.924150 2.039725 9 6 0 0.488896 1.447729 -1.111705 10 1 0 1.508495 1.132682 -1.354408 11 1 0 -0.130534 1.219822 -1.983944 12 1 0 0.487032 2.529203 -0.972858 13 6 0 -0.488896 -1.447729 -1.111705 14 1 0 0.130534 -1.219822 -1.983944 15 1 0 -0.487032 -2.529203 -0.972858 16 1 0 -1.508495 -1.132682 -1.354408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7593560 3.0800164 2.1695442 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 111 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9159386537 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.24D-05 NBF= 111 111 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 111 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199577/Gau-605433.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 (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) 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) = -234.697147816 A.U. after 1 cycles NFock= 1 Conv=0.77D-09 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 222 NOA= 23 NOB= 23 NVA= 199 NVB= 199 **** Warning!!: The largest alpha MO coefficient is 0.72337493D+02 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. CalDSu exits because no D1Ps are significant. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 1.70D-14 3.70D-09 XBig12= 7.75D+01 4.65D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.70D-14 3.70D-09 XBig12= 1.86D+01 8.69D-01. 27 vectors produced by pass 2 Test12= 1.70D-14 3.70D-09 XBig12= 3.88D-01 1.16D-01. 27 vectors produced by pass 3 Test12= 1.70D-14 3.70D-09 XBig12= 2.48D-03 8.67D-03. 27 vectors produced by pass 4 Test12= 1.70D-14 3.70D-09 XBig12= 1.65D-05 5.51D-04. 25 vectors produced by pass 5 Test12= 1.70D-14 3.70D-09 XBig12= 4.04D-08 3.20D-05. 12 vectors produced by pass 6 Test12= 1.70D-14 3.70D-09 XBig12= 6.58D-11 1.25D-06. 3 vectors produced by pass 7 Test12= 1.70D-14 3.70D-09 XBig12= 9.95D-14 3.45D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 175 with 27 vectors. Isotropic polarizability for W= 0.000000 75.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18402 -10.18372 -10.16801 -10.16800 -10.15833 Alpha occ. eigenvalues -- -10.15832 -0.83289 -0.76089 -0.70171 -0.67747 Alpha occ. eigenvalues -- -0.59424 -0.50429 -0.47829 -0.45057 -0.43524 Alpha occ. eigenvalues -- -0.42045 -0.41210 -0.39482 -0.38018 -0.36068 Alpha occ. eigenvalues -- -0.33758 -0.28176 -0.23988 Alpha virt. eigenvalues -- -0.02385 0.00303 0.02118 0.02498 0.02746 Alpha virt. eigenvalues -- 0.03900 0.04574 0.05452 0.06116 0.06149 Alpha virt. eigenvalues -- 0.07327 0.08536 0.09080 0.09928 0.10153 Alpha virt. eigenvalues -- 0.11349 0.12168 0.13332 0.14366 0.14782 Alpha virt. eigenvalues -- 0.15447 0.15705 0.17780 0.18540 0.19237 Alpha virt. eigenvalues -- 0.19514 0.19939 0.20546 0.20716 0.22060 Alpha virt. eigenvalues -- 0.23231 0.24313 0.24662 0.26049 0.26632 Alpha virt. eigenvalues -- 0.26922 0.28905 0.29402 0.36145 0.36644 Alpha virt. eigenvalues -- 0.38821 0.40853 0.42045 0.43180 0.46141 Alpha virt. eigenvalues -- 0.48072 0.48629 0.50309 0.51635 0.52534 Alpha virt. eigenvalues -- 0.54399 0.55328 0.56078 0.56357 0.58615 Alpha virt. eigenvalues -- 0.60102 0.60388 0.61600 0.62027 0.63613 Alpha virt. eigenvalues -- 0.64259 0.66527 0.67066 0.67129 0.68496 Alpha virt. eigenvalues -- 0.68989 0.70835 0.71917 0.72497 0.74703 Alpha virt. eigenvalues -- 0.77586 0.78328 0.79078 0.83030 0.84445 Alpha virt. eigenvalues -- 0.84863 0.86551 0.90765 0.91853 0.97019 Alpha virt. eigenvalues -- 0.97148 1.01737 1.06303 1.06711 1.09625 Alpha virt. eigenvalues -- 1.09820 1.12068 1.14500 1.15097 1.19448 Alpha virt. eigenvalues -- 1.21370 1.23758 1.27490 1.27523 1.29779 Alpha virt. eigenvalues -- 1.32328 1.35122 1.37036 1.43677 1.46739 Alpha virt. eigenvalues -- 1.47493 1.49343 1.49720 1.54311 1.55000 Alpha virt. eigenvalues -- 1.61140 1.66611 1.74280 1.74643 1.75917 Alpha virt. eigenvalues -- 1.78778 1.84982 1.88134 1.93313 1.95325 Alpha virt. eigenvalues -- 1.96880 1.97906 2.05968 2.11721 2.14417 Alpha virt. eigenvalues -- 2.16684 2.18849 2.19821 2.23439 2.26027 Alpha virt. eigenvalues -- 2.32389 2.33507 2.35650 2.35860 2.37691 Alpha virt. eigenvalues -- 2.39657 2.44010 2.44737 2.48764 2.50528 Alpha virt. eigenvalues -- 2.62055 2.66256 2.70594 2.73565 2.78471 Alpha virt. eigenvalues -- 2.80452 2.82125 2.82484 2.86906 2.88558 Alpha virt. eigenvalues -- 2.89640 2.89919 2.96181 2.98450 3.03565 Alpha virt. eigenvalues -- 3.12323 3.13648 3.15203 3.16453 3.23123 Alpha virt. eigenvalues -- 3.25103 3.29360 3.30374 3.30465 3.35822 Alpha virt. eigenvalues -- 3.35866 3.36975 3.42660 3.45049 3.45631 Alpha virt. eigenvalues -- 3.48118 3.50077 3.57728 3.59727 3.62057 Alpha virt. eigenvalues -- 3.63888 3.65568 3.67352 3.69665 3.70418 Alpha virt. eigenvalues -- 3.74665 3.76145 3.79194 3.87601 3.88033 Alpha virt. eigenvalues -- 3.96884 3.97182 4.03073 4.18453 4.20546 Alpha virt. eigenvalues -- 4.21235 4.22983 4.23548 4.31894 4.36226 Alpha virt. eigenvalues -- 4.60154 4.84199 5.00637 23.80317 23.81345 Alpha virt. eigenvalues -- 24.00503 24.03927 24.20545 24.21330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346939 0.444068 -0.002481 -0.077299 -0.006036 0.004053 2 C 0.444068 4.920644 0.170856 -0.002481 0.003482 0.038679 3 C -0.002481 0.170856 4.920644 0.444068 -0.049371 -0.037220 4 C -0.077299 -0.002481 0.444068 5.346939 0.413334 0.376459 5 H -0.006036 0.003482 -0.049371 0.413334 0.568516 -0.039385 6 H 0.004053 0.038679 -0.037220 0.376459 -0.039385 0.585744 7 H 0.376459 -0.037220 0.038679 0.004053 -0.000195 0.000029 8 H 0.413334 -0.049371 0.003482 -0.006036 0.000924 -0.000195 9 C -0.113314 0.395721 -0.150674 -0.002967 0.001847 0.001321 10 H 0.007328 -0.040580 -0.001262 -0.011659 0.000050 -0.000112 11 H 0.002120 -0.052432 -0.006380 0.003243 0.000063 0.000009 12 H -0.010508 -0.046769 0.029612 0.002968 -0.000092 0.000028 13 C -0.002967 -0.150674 0.395721 -0.113314 0.008908 -0.019993 14 H 0.003243 -0.006380 -0.052432 0.002120 -0.000388 0.000459 15 H 0.002968 0.029612 -0.046769 -0.010508 0.000272 0.003669 16 H -0.011659 -0.001262 -0.040580 0.007328 -0.000437 0.000306 7 8 9 10 11 12 1 C 0.376459 0.413334 -0.113314 0.007328 0.002120 -0.010508 2 C -0.037220 -0.049371 0.395721 -0.040580 -0.052432 -0.046769 3 C 0.038679 0.003482 -0.150674 -0.001262 -0.006380 0.029612 4 C 0.004053 -0.006036 -0.002967 -0.011659 0.003243 0.002968 5 H -0.000195 0.000924 0.001847 0.000050 0.000063 -0.000092 6 H 0.000029 -0.000195 0.001321 -0.000112 0.000009 0.000028 7 H 0.585744 -0.039385 -0.019993 0.000306 0.000459 0.003669 8 H -0.039385 0.568516 0.008908 -0.000437 -0.000388 0.000272 9 C -0.019993 0.008908 5.327968 0.412165 0.418819 0.390929 10 H 0.000306 -0.000437 0.412165 0.570506 -0.040632 -0.024951 11 H 0.000459 -0.000388 0.418819 -0.040632 0.581326 -0.027223 12 H 0.003669 0.000272 0.390929 -0.024951 -0.027223 0.563859 13 C 0.001321 0.001847 -0.099749 -0.004227 -0.003673 0.003462 14 H 0.000009 0.000063 -0.003673 0.000764 -0.003060 0.000069 15 H 0.000028 -0.000092 0.003462 -0.000097 0.000069 -0.000011 16 H -0.000112 0.000050 -0.004227 0.000512 0.000764 -0.000097 13 14 15 16 1 C -0.002967 0.003243 0.002968 -0.011659 2 C -0.150674 -0.006380 0.029612 -0.001262 3 C 0.395721 -0.052432 -0.046769 -0.040580 4 C -0.113314 0.002120 -0.010508 0.007328 5 H 0.008908 -0.000388 0.000272 -0.000437 6 H -0.019993 0.000459 0.003669 0.000306 7 H 0.001321 0.000009 0.000028 -0.000112 8 H 0.001847 0.000063 -0.000092 0.000050 9 C -0.099749 -0.003673 0.003462 -0.004227 10 H -0.004227 0.000764 -0.000097 0.000512 11 H -0.003673 -0.003060 0.000069 0.000764 12 H 0.003462 0.000069 -0.000011 -0.000097 13 C 5.327968 0.418819 0.390929 0.412165 14 H 0.418819 0.581326 -0.027223 -0.040632 15 H 0.390929 -0.027223 0.563859 -0.024951 16 H 0.412165 -0.040632 -0.024951 0.570506 Mulliken charges: 1 1 C -0.376247 2 C 0.384107 3 C 0.384107 4 C -0.376247 5 H 0.098507 6 H 0.086150 7 H 0.086150 8 H 0.098507 9 C -0.566543 10 H 0.132326 11 H 0.126915 12 H 0.114786 13 C -0.566543 14 H 0.126915 15 H 0.114786 16 H 0.132326 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.191590 2 C 0.384107 3 C 0.384107 4 C -0.191590 9 C -0.192517 13 C -0.192517 APT charges: 1 1 C -0.180975 2 C 0.110494 3 C 0.110494 4 C -0.180975 5 H 0.033938 6 H 0.027107 7 H 0.027107 8 H 0.033938 9 C 0.039618 10 H -0.008540 11 H -0.008223 12 H -0.013420 13 C 0.039618 14 H -0.008223 15 H -0.013420 16 H -0.008540 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.119929 2 C 0.110494 3 C 0.110494 4 C -0.119929 9 C 0.009436 13 C 0.009436 Electronic spatial extent (au): = 649.8731 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.7043 Tot= 0.7043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0594 YY= -37.3496 ZZ= -38.0255 XY= 0.3449 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2479 YY= 1.4619 ZZ= 0.7860 XY= 0.3449 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1174 XYY= -0.0000 XXY= 0.0000 XXZ= -2.1908 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0646 XYZ= -1.7648 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.3815 YYYY= -459.3200 ZZZZ= -321.0776 XXXY= 2.1818 XXXZ= 0.0000 YYYX= -3.9788 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -107.8120 XXZZ= -71.3950 YYZZ= -139.6082 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -5.5082 N-N= 2.249159386537D+02 E-N=-9.930825426740D+02 KE= 2.335593832443D+02 Symmetry A KE= 1.179017780836D+02 Symmetry B KE= 1.156576051607D+02 Exact polarizability: 59.339 -4.874 84.557 -0.000 -0.000 82.263 Approx polarizability: 89.425 -11.328 114.390 0.000 0.000 121.741 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 --- -7.7027 -4.2134 -0.0008 0.0009 0.0009 4.4966 Low frequencies --- 75.2513 176.6344 207.2414 Diagonal vibrational polarizability: 4.9898142 1.4561816 1.8370325 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 75.2513 176.6344 207.2413 Red. masses -- 2.7224 1.0207 1.1541 Frc consts -- 0.0091 0.0188 0.0292 IR Inten -- 0.0027 0.0772 0.2937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.02 -0.07 -0.01 0.01 -0.01 -0.06 0.01 -0.01 2 6 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.02 3 6 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.02 4 6 0.18 0.02 -0.07 -0.01 0.01 0.01 0.06 -0.01 -0.01 5 1 0.29 0.05 -0.14 -0.05 0.02 0.02 0.09 -0.03 -0.02 6 1 0.21 0.02 -0.06 0.02 0.01 0.01 0.07 -0.01 -0.04 7 1 -0.21 -0.02 -0.06 0.02 0.01 -0.01 -0.07 0.01 -0.04 8 1 -0.29 -0.05 -0.14 -0.05 0.02 -0.02 -0.09 0.03 -0.02 9 6 0.18 0.01 0.07 0.02 -0.01 0.00 -0.01 -0.05 -0.00 10 1 0.24 0.03 0.26 -0.13 -0.31 -0.23 -0.16 -0.35 -0.24 11 1 0.35 -0.02 -0.04 -0.22 0.32 0.08 -0.26 0.23 0.10 12 1 0.13 0.01 0.06 0.39 -0.03 0.15 0.36 -0.06 0.10 13 6 -0.18 -0.01 0.07 0.02 -0.01 -0.00 0.01 0.05 -0.00 14 1 -0.35 0.02 -0.04 -0.22 0.32 -0.08 0.26 -0.23 0.10 15 1 -0.13 -0.01 0.06 0.39 -0.03 -0.15 -0.36 0.06 0.10 16 1 -0.24 -0.03 0.26 -0.13 -0.31 0.23 0.16 0.35 -0.24 4 5 6 A B A Frequencies -- 262.4562 282.0062 367.9501 Red. masses -- 2.1866 2.7668 2.4355 Frc consts -- 0.0887 0.1296 0.1943 IR Inten -- 0.0326 5.8073 0.5050 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 0.02 -0.08 -0.10 -0.10 0.00 0.19 -0.08 2 6 0.01 0.00 -0.07 0.19 -0.02 -0.03 0.01 0.02 0.02 3 6 -0.01 -0.00 -0.07 0.19 -0.02 0.03 -0.01 -0.02 0.02 4 6 -0.04 0.12 0.02 -0.08 -0.10 0.10 -0.00 -0.19 -0.08 5 1 -0.03 0.24 -0.05 -0.06 -0.18 0.14 0.04 -0.38 0.01 6 1 -0.08 0.12 0.18 -0.34 -0.10 0.12 -0.06 -0.19 -0.29 7 1 0.08 -0.12 0.18 -0.34 -0.10 -0.12 0.06 0.19 -0.29 8 1 0.03 -0.24 -0.05 -0.06 -0.18 -0.14 -0.04 0.38 0.01 9 6 0.04 0.17 0.03 -0.05 0.10 -0.07 -0.02 0.14 0.06 10 1 -0.02 0.08 -0.11 -0.06 0.24 -0.29 -0.02 0.20 -0.02 11 1 -0.06 0.43 0.02 -0.19 0.10 0.03 -0.05 0.24 0.05 12 1 0.19 0.14 0.26 -0.15 0.09 0.01 -0.04 0.12 0.21 13 6 -0.04 -0.17 0.03 -0.05 0.10 0.07 0.02 -0.14 0.06 14 1 0.06 -0.43 0.02 -0.19 0.10 -0.03 0.05 -0.24 0.05 15 1 -0.19 -0.14 0.26 -0.15 0.09 -0.01 0.04 -0.12 0.21 16 1 0.02 -0.08 -0.11 -0.06 0.24 0.29 0.02 -0.20 -0.02 7 8 9 B B A Frequencies -- 463.1291 533.4371 570.6007 Red. masses -- 2.0923 2.7160 1.9409 Frc consts -- 0.2644 0.4553 0.3723 IR Inten -- 0.7139 9.2307 4.2450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.11 -0.04 0.09 0.03 -0.02 -0.02 -0.02 2 6 0.04 0.14 0.03 0.14 -0.01 0.16 0.19 -0.00 0.06 3 6 0.04 0.14 -0.03 0.14 -0.01 -0.16 -0.19 0.00 0.06 4 6 -0.06 -0.03 -0.11 -0.04 0.09 -0.03 0.02 0.02 -0.02 5 1 -0.03 -0.26 0.00 -0.25 0.28 -0.03 0.38 0.07 -0.22 6 1 -0.19 -0.03 -0.33 0.01 0.10 0.17 -0.09 0.02 0.08 7 1 -0.19 -0.03 0.33 0.01 0.10 -0.17 0.09 -0.02 0.08 8 1 -0.03 -0.26 -0.00 -0.25 0.28 0.03 -0.38 -0.07 -0.22 9 6 0.03 -0.05 -0.08 -0.04 -0.08 0.12 0.01 0.01 -0.01 10 1 -0.01 -0.21 -0.07 -0.08 -0.05 -0.07 -0.00 0.19 -0.28 11 1 -0.03 -0.23 0.01 -0.22 -0.27 0.29 -0.20 -0.14 0.17 12 1 0.13 -0.02 -0.35 -0.12 -0.06 -0.05 -0.19 0.02 -0.07 13 6 0.03 -0.05 0.08 -0.04 -0.08 -0.12 -0.01 -0.01 -0.01 14 1 -0.03 -0.23 -0.01 -0.22 -0.27 -0.29 0.20 0.14 0.17 15 1 0.13 -0.02 0.35 -0.12 -0.06 0.05 0.19 -0.02 -0.07 16 1 -0.01 -0.21 0.07 -0.08 -0.05 0.07 0.00 -0.19 -0.28 10 11 12 B A A Frequencies -- 707.0789 719.7782 780.7968 Red. masses -- 1.0368 3.1068 1.2255 Frc consts -- 0.3054 0.9483 0.4402 IR Inten -- 0.8139 0.0724 2.1301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.06 -0.09 -0.13 0.02 -0.03 -0.02 2 6 -0.01 -0.00 -0.01 -0.00 -0.14 -0.05 0.09 -0.01 0.02 3 6 -0.01 -0.00 0.01 0.00 0.14 -0.05 -0.09 0.01 0.02 4 6 0.00 -0.01 0.01 -0.06 0.09 -0.13 -0.02 0.03 -0.02 5 1 -0.40 -0.03 0.20 0.09 -0.06 -0.12 -0.38 0.05 0.13 6 1 0.45 -0.01 -0.23 -0.27 0.10 -0.28 0.51 0.03 -0.23 7 1 0.45 -0.01 0.23 0.27 -0.10 -0.28 -0.51 -0.03 -0.23 8 1 -0.40 -0.03 -0.20 -0.09 0.06 -0.12 0.38 -0.05 0.13 9 6 0.01 0.01 -0.03 -0.07 -0.11 0.16 0.01 -0.00 0.01 10 1 0.01 0.09 -0.13 -0.04 0.01 0.13 0.02 0.05 -0.03 11 1 -0.07 -0.02 0.04 -0.05 0.01 0.12 -0.01 0.02 0.01 12 1 -0.09 0.01 -0.03 -0.16 -0.14 0.37 -0.00 -0.01 0.08 13 6 0.01 0.01 0.03 0.07 0.11 0.16 -0.01 0.00 0.01 14 1 -0.07 -0.02 -0.04 0.05 -0.01 0.12 0.01 -0.02 0.01 15 1 -0.09 0.01 0.03 0.16 0.14 0.37 0.00 0.01 0.08 16 1 0.01 0.09 0.13 0.04 -0.01 0.13 -0.02 -0.05 -0.03 13 14 15 B A B Frequencies -- 924.9176 928.7261 931.6125 Red. masses -- 1.7875 1.3556 1.5229 Frc consts -- 0.9010 0.6889 0.7787 IR Inten -- 29.6683 11.2055 42.9775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.11 0.10 -0.00 0.06 -0.12 -0.01 0.01 2 6 0.03 0.06 -0.06 -0.04 -0.01 -0.01 0.02 -0.04 0.05 3 6 0.03 0.06 0.06 0.04 0.01 -0.01 0.02 -0.04 -0.05 4 6 -0.04 0.02 0.11 -0.10 0.00 0.06 -0.12 -0.01 -0.01 5 1 0.40 -0.29 0.09 0.49 -0.05 -0.18 0.36 0.19 -0.35 6 1 0.21 0.02 -0.33 0.38 0.01 -0.22 0.41 -0.01 -0.01 7 1 0.21 0.02 0.33 -0.38 -0.01 -0.22 0.41 -0.01 0.01 8 1 0.40 -0.29 -0.09 -0.49 0.05 -0.18 0.36 0.19 0.35 9 6 -0.04 -0.04 0.10 -0.01 0.00 -0.02 0.03 0.03 -0.06 10 1 -0.05 -0.07 0.09 0.01 -0.00 0.03 0.03 0.05 -0.10 11 1 -0.06 -0.08 0.13 0.04 0.04 -0.06 0.01 0.02 -0.04 12 1 -0.05 -0.04 0.09 0.02 -0.00 0.01 0.02 0.03 -0.07 13 6 -0.04 -0.04 -0.10 0.01 -0.00 -0.02 0.03 0.03 0.06 14 1 -0.06 -0.08 -0.13 -0.04 -0.04 -0.06 0.01 0.02 0.04 15 1 -0.05 -0.04 -0.09 -0.02 0.00 0.01 0.02 0.03 0.07 16 1 -0.05 -0.07 -0.09 -0.01 0.00 0.03 0.03 0.05 0.10 16 17 18 A A B Frequencies -- 976.1249 1015.4335 1037.6108 Red. masses -- 1.7244 1.2867 1.3833 Frc consts -- 0.9681 0.7817 0.8775 IR Inten -- 2.9113 3.5461 2.4361 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 -0.06 -0.01 0.06 0.01 -0.02 0.07 0.04 2 6 0.01 0.09 -0.06 -0.00 -0.02 0.02 -0.00 -0.01 0.02 3 6 -0.01 -0.09 -0.06 0.00 0.02 0.02 -0.00 -0.01 -0.02 4 6 -0.05 -0.08 -0.06 0.01 -0.06 0.01 -0.02 0.07 -0.04 5 1 -0.04 0.35 -0.30 -0.01 0.14 -0.09 0.07 -0.08 0.00 6 1 0.24 -0.07 0.33 0.05 -0.05 0.26 -0.16 0.07 -0.20 7 1 -0.24 0.07 0.33 -0.05 0.05 0.26 -0.16 0.07 0.20 8 1 0.04 -0.35 -0.30 0.01 -0.14 -0.09 0.07 -0.08 -0.00 9 6 -0.04 -0.01 0.09 -0.00 -0.08 -0.05 0.04 -0.09 -0.04 10 1 -0.07 -0.14 0.12 0.09 0.22 -0.03 0.11 0.30 -0.21 11 1 -0.04 -0.13 0.13 0.07 0.28 -0.19 -0.05 0.21 -0.05 12 1 0.03 0.01 -0.07 -0.13 -0.13 0.41 -0.21 -0.14 0.37 13 6 0.04 0.01 0.09 0.00 0.08 -0.05 0.04 -0.09 0.04 14 1 0.04 0.13 0.13 -0.07 -0.28 -0.19 -0.05 0.21 0.05 15 1 -0.03 -0.01 -0.07 0.13 0.13 0.41 -0.21 -0.14 -0.37 16 1 0.07 0.14 0.12 -0.09 -0.22 -0.03 0.11 0.30 0.21 19 20 21 B A B Frequencies -- 1067.7939 1076.3397 1218.7899 Red. masses -- 1.4781 1.5758 2.2601 Frc consts -- 0.9930 1.0756 1.9780 IR Inten -- 0.0417 0.0165 7.6507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.01 -0.01 -0.02 -0.01 -0.11 0.03 2 6 0.08 0.01 0.04 0.10 0.00 0.04 0.02 0.17 -0.09 3 6 0.08 0.01 -0.04 -0.10 -0.00 0.04 0.02 0.17 0.09 4 6 -0.02 0.01 -0.01 0.01 0.01 -0.02 -0.01 -0.11 -0.03 5 1 -0.12 0.00 0.05 0.07 -0.00 -0.04 -0.10 0.25 -0.19 6 1 0.12 0.02 -0.10 -0.10 0.01 -0.00 0.19 -0.10 0.39 7 1 0.12 0.02 0.10 0.10 -0.01 -0.00 0.19 -0.10 -0.39 8 1 -0.12 0.00 -0.05 -0.07 0.00 -0.04 -0.10 0.25 0.19 9 6 -0.10 -0.03 -0.04 -0.11 0.02 -0.03 0.00 -0.08 0.02 10 1 -0.01 -0.09 0.38 -0.06 -0.20 0.43 0.04 0.07 0.03 11 1 0.26 0.20 -0.35 0.26 0.10 -0.30 -0.08 0.07 0.04 12 1 0.15 -0.05 0.19 0.24 0.02 0.00 -0.14 -0.11 0.28 13 6 -0.10 -0.03 0.04 0.11 -0.02 -0.03 0.00 -0.08 -0.02 14 1 0.26 0.20 0.35 -0.26 -0.10 -0.30 -0.08 0.07 -0.04 15 1 0.15 -0.05 -0.19 -0.24 -0.02 0.00 -0.14 -0.11 -0.28 16 1 -0.01 -0.09 -0.38 0.06 0.20 0.43 0.04 0.07 -0.03 22 23 24 A B A Frequencies -- 1313.2214 1406.5075 1413.7327 Red. masses -- 3.2999 1.2083 1.2478 Frc consts -- 3.3529 1.4083 1.4694 IR Inten -- 3.5321 5.7255 4.3593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.08 0.00 0.00 -0.00 0.00 0.00 -0.01 2 6 0.08 0.23 -0.16 0.01 -0.02 -0.02 -0.00 -0.03 0.00 3 6 -0.08 -0.23 -0.16 0.01 -0.02 0.02 0.00 0.03 0.00 4 6 0.04 0.05 0.08 0.00 0.00 0.00 -0.00 -0.00 -0.01 5 1 0.13 -0.38 0.28 -0.03 0.14 -0.07 0.01 -0.05 0.02 6 1 -0.03 0.02 -0.12 -0.08 0.01 -0.17 0.04 -0.00 0.09 7 1 0.03 -0.02 -0.12 -0.08 0.01 0.17 -0.04 0.00 0.09 8 1 -0.13 0.38 0.28 -0.03 0.14 0.07 -0.01 0.05 0.02 9 6 -0.02 -0.08 0.03 0.03 0.05 -0.07 0.03 0.05 -0.08 10 1 0.04 0.03 0.11 0.01 -0.24 0.29 0.04 -0.23 0.35 11 1 -0.09 0.05 0.05 -0.22 -0.26 0.20 -0.28 -0.23 0.23 12 1 -0.11 -0.11 0.29 -0.11 -0.02 0.35 -0.12 -0.02 0.33 13 6 0.02 0.08 0.03 0.03 0.05 0.07 -0.03 -0.05 -0.08 14 1 0.09 -0.05 0.05 -0.22 -0.26 -0.20 0.28 0.23 0.23 15 1 0.11 0.11 0.29 -0.11 -0.02 -0.35 0.12 0.02 0.33 16 1 -0.04 -0.03 0.11 0.01 -0.24 -0.29 -0.04 0.23 0.35 25 26 27 B A B Frequencies -- 1437.6647 1450.1826 1478.3727 Red. masses -- 1.2538 1.2208 1.0433 Frc consts -- 1.5268 1.5126 1.3435 IR Inten -- 0.8647 0.9402 16.1600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 2 6 0.03 -0.02 -0.08 0.03 -0.07 -0.05 0.01 -0.01 0.00 3 6 0.03 -0.02 0.08 -0.03 0.07 -0.05 0.01 -0.01 -0.00 4 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 5 1 -0.10 0.40 -0.20 0.08 -0.36 0.18 -0.01 0.05 -0.02 6 1 -0.16 0.00 -0.39 0.20 -0.01 0.42 -0.03 -0.00 -0.06 7 1 -0.16 0.00 0.39 -0.20 0.01 0.42 -0.03 -0.00 0.06 8 1 -0.10 0.40 0.20 -0.08 0.36 0.18 -0.01 0.05 0.02 9 6 -0.02 -0.00 0.05 -0.01 0.02 0.03 0.03 -0.01 0.01 10 1 -0.08 -0.03 -0.21 -0.09 -0.13 -0.18 -0.01 -0.23 0.18 11 1 0.19 -0.04 -0.10 0.18 -0.11 -0.08 -0.13 0.41 -0.00 12 1 0.01 0.01 -0.06 -0.03 0.01 0.02 -0.39 0.03 -0.26 13 6 -0.02 -0.00 -0.05 0.01 -0.02 0.03 0.03 -0.01 -0.01 14 1 0.19 -0.04 0.10 -0.18 0.11 -0.08 -0.13 0.41 0.00 15 1 0.01 0.01 0.06 0.03 -0.01 0.02 -0.39 0.03 0.26 16 1 -0.08 -0.03 0.21 0.09 0.13 -0.18 -0.01 -0.23 -0.18 28 29 30 A B A Frequencies -- 1482.4523 1496.3187 1501.9269 Red. masses -- 1.0470 1.0530 1.0628 Frc consts -- 1.3557 1.3891 1.4125 IR Inten -- 4.4998 17.2037 4.1329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.02 2 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.02 -0.00 3 6 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.01 0.02 -0.00 4 6 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.01 0.01 -0.02 5 1 0.01 -0.05 0.02 -0.02 0.13 -0.05 0.03 -0.16 0.06 6 1 0.02 0.00 0.06 -0.06 -0.01 -0.13 0.09 0.01 0.18 7 1 -0.02 -0.00 0.06 -0.06 -0.01 0.13 -0.09 -0.01 0.18 8 1 -0.01 0.05 0.02 -0.02 0.13 0.05 -0.03 0.16 0.06 9 6 -0.04 -0.01 -0.01 -0.01 -0.03 -0.01 0.01 -0.03 0.00 10 1 0.10 0.38 0.01 0.17 0.36 0.27 0.12 0.15 0.29 11 1 -0.06 -0.27 0.09 -0.27 0.11 0.15 -0.27 0.34 0.10 12 1 0.49 -0.02 0.10 0.29 0.00 -0.19 0.00 0.02 -0.33 13 6 0.04 0.01 -0.01 -0.01 -0.03 0.01 -0.01 0.03 0.00 14 1 0.06 0.27 0.09 -0.27 0.11 -0.15 0.27 -0.34 0.10 15 1 -0.49 0.02 0.10 0.29 0.00 0.19 -0.00 -0.02 -0.33 16 1 -0.10 -0.38 0.01 0.17 0.36 -0.27 -0.12 -0.15 0.29 31 32 33 A B B Frequencies -- 1668.9402 1692.7475 3017.1842 Red. masses -- 4.8694 4.7219 1.0375 Frc consts -- 7.9912 7.9717 5.5647 IR Inten -- 18.5297 14.9364 8.5185 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.15 -0.21 0.09 -0.13 -0.21 -0.00 -0.00 0.00 2 6 -0.11 0.20 0.22 -0.10 0.13 0.27 -0.00 0.00 -0.00 3 6 0.11 -0.20 0.22 -0.10 0.13 -0.27 -0.00 0.00 0.00 4 6 -0.10 0.15 -0.21 0.09 -0.13 0.21 -0.00 -0.00 -0.00 5 1 0.05 -0.38 -0.00 0.02 0.35 0.00 0.00 0.01 0.01 6 1 0.09 0.18 0.28 -0.17 -0.17 -0.29 -0.00 -0.01 -0.00 7 1 -0.09 -0.18 0.28 -0.17 -0.17 0.29 -0.00 -0.01 0.00 8 1 -0.05 0.38 -0.00 0.02 0.35 -0.00 0.00 0.01 -0.01 9 6 0.01 -0.00 -0.03 0.01 -0.01 -0.03 -0.02 -0.00 0.03 10 1 -0.02 0.01 -0.14 -0.02 0.00 -0.15 0.44 -0.14 -0.09 11 1 0.11 -0.02 -0.09 0.11 0.00 -0.10 -0.26 -0.10 -0.34 12 1 -0.05 -0.02 0.14 -0.06 -0.03 0.13 -0.00 0.28 0.04 13 6 -0.01 0.00 -0.03 0.01 -0.01 0.03 -0.02 -0.00 -0.03 14 1 -0.11 0.02 -0.09 0.11 0.00 0.10 -0.26 -0.10 0.34 15 1 0.05 0.02 0.14 -0.06 -0.03 -0.13 -0.00 0.28 -0.04 16 1 0.02 -0.01 -0.14 -0.02 0.00 0.15 0.44 -0.14 0.09 34 35 36 A B A Frequencies -- 3019.6661 3061.0286 3064.7300 Red. masses -- 1.0378 1.0995 1.0986 Frc consts -- 5.5756 6.0698 6.0794 IR Inten -- 35.6966 27.8275 5.2506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 -0.02 -0.00 0.03 -0.06 0.00 -0.02 -0.06 0.01 -0.03 10 1 0.48 -0.15 -0.10 0.44 -0.14 -0.11 0.41 -0.13 -0.11 11 1 -0.23 -0.08 -0.31 0.29 0.12 0.41 0.30 0.12 0.43 12 1 -0.00 0.28 0.04 -0.01 0.01 -0.01 -0.01 -0.05 -0.01 13 6 0.02 0.00 0.03 -0.06 0.00 0.02 0.06 -0.01 -0.03 14 1 0.23 0.08 -0.31 0.29 0.12 -0.41 -0.30 -0.12 0.43 15 1 0.00 -0.28 0.04 -0.01 0.01 0.01 0.01 0.05 -0.01 16 1 -0.48 0.15 -0.10 0.44 -0.14 0.11 -0.41 0.13 -0.11 37 38 39 B A B Frequencies -- 3102.3470 3103.8143 3131.8519 Red. masses -- 1.0997 1.1000 1.0597 Frc consts -- 6.2359 6.2435 6.1239 IR Inten -- 40.0660 1.2735 13.8470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.03 -0.03 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.03 0.03 5 1 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.16 -0.22 -0.36 6 1 -0.00 -0.04 -0.00 0.00 0.04 0.00 -0.00 0.54 0.00 7 1 -0.00 -0.04 0.00 -0.00 -0.04 0.00 -0.00 0.54 -0.00 8 1 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.16 -0.22 0.36 9 6 0.01 -0.06 -0.02 0.00 -0.06 -0.02 0.00 -0.00 -0.00 10 1 -0.19 0.05 0.04 -0.18 0.04 0.03 -0.00 0.00 -0.00 11 1 0.11 0.03 0.14 0.13 0.03 0.17 0.00 0.00 -0.00 12 1 -0.00 0.64 0.09 -0.00 0.64 0.09 -0.00 0.04 0.01 13 6 0.01 -0.06 0.02 -0.00 0.06 -0.02 0.00 -0.00 0.00 14 1 0.11 0.03 -0.14 -0.13 -0.03 0.17 0.00 0.00 0.00 15 1 -0.00 0.64 -0.09 0.00 -0.64 0.09 -0.00 0.04 -0.01 16 1 -0.19 0.05 -0.04 0.18 -0.04 0.03 -0.00 0.00 0.00 40 41 42 A B A Frequencies -- 3133.2547 3215.1243 3216.5516 Red. masses -- 1.0588 1.1156 1.1154 Frc consts -- 6.1242 6.7948 6.7995 IR Inten -- 4.2312 19.6774 3.4740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 -0.02 -0.06 0.04 0.02 0.06 -0.04 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.02 -0.03 0.03 -0.02 -0.06 -0.04 -0.02 -0.06 -0.04 5 1 -0.16 -0.21 -0.35 0.20 0.25 0.44 0.21 0.25 0.44 6 1 -0.00 0.55 0.00 -0.00 0.44 -0.01 -0.00 0.44 -0.01 7 1 0.00 -0.55 0.00 -0.00 0.44 0.01 0.00 -0.44 -0.01 8 1 0.16 0.21 -0.35 0.20 0.25 -0.44 -0.21 -0.25 0.44 9 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.00 -0.04 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 13 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 0.00 0.04 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 379.198616 585.951813 831.852688 X 0.010841 -0.000000 0.999941 Y 0.999941 -0.000000 -0.010841 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22841 0.14782 0.10412 Rotational constants (GHZ): 4.75936 3.08002 2.16954 Zero-point vibrational energy 369235.3 (Joules/Mol) 88.24937 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.27 254.14 298.17 377.62 405.74 (Kelvin) 529.40 666.34 767.50 820.97 1017.33 1035.60 1123.39 1330.75 1336.23 1340.38 1404.43 1460.98 1492.89 1536.32 1548.61 1753.57 1889.43 2023.65 2034.05 2068.48 2086.49 2127.05 2132.92 2152.87 2160.94 2401.23 2435.49 4341.06 4344.63 4404.14 4409.46 4463.59 4465.70 4506.04 4508.05 4625.85 4627.90 Zero-point correction= 0.140634 (Hartree/Particle) Thermal correction to Energy= 0.147967 Thermal correction to Enthalpy= 0.148911 Thermal correction to Gibbs Free Energy= 0.110528 Sum of electronic and zero-point Energies= -234.556513 Sum of electronic and thermal Energies= -234.549181 Sum of electronic and thermal Enthalpies= -234.548236 Sum of electronic and thermal Free Energies= -234.586619 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.851 26.719 80.784 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.339 Vibrational 91.073 20.757 16.316 Vibration 1 0.599 1.966 4.011 Vibration 2 0.628 1.871 2.364 Vibration 3 0.641 1.830 2.068 Vibration 4 0.670 1.742 1.645 Vibration 5 0.681 1.707 1.521 Vibration 6 0.741 1.538 1.088 Vibration 7 0.821 1.332 0.757 Vibration 8 0.888 1.176 0.580 Vibration 9 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.144722D-50 -50.839464 -117.062193 Total V=0 0.704325D+14 13.847773 31.885676 Vib (Bot) 0.643482D-63 -63.191464 -145.503722 Vib (Bot) 1 0.273870D+01 0.437544 1.007482 Vib (Bot) 2 0.113841D+01 0.056297 0.129629 Vib (Bot) 3 0.959434D+00 -0.017985 -0.041412 Vib (Bot) 4 0.739155D+00 -0.131264 -0.302247 Vib (Bot) 5 0.681040D+00 -0.166827 -0.384134 Vib (Bot) 6 0.495483D+00 -0.304971 -0.702222 Vib (Bot) 7 0.366306D+00 -0.436156 -1.004287 Vib (Bot) 8 0.298847D+00 -0.524551 -1.207823 Vib (Bot) 9 0.269565D+00 -0.569337 -1.310947 Vib (V=0) 0.313166D+02 1.495774 3.444147 Vib (V=0) 1 0.328396D+01 0.516398 1.189051 Vib (V=0) 2 0.174337D+01 0.241390 0.555820 Vib (V=0) 3 0.158190D+01 0.199180 0.458628 Vib (V=0) 4 0.139238D+01 0.143759 0.331018 Vib (V=0) 5 0.134488D+01 0.128682 0.296302 Vib (V=0) 6 0.120392D+01 0.080598 0.185583 Vib (V=0) 7 0.111982D+01 0.049149 0.113170 Vib (V=0) 8 0.108250D+01 0.034429 0.079276 Vib (V=0) 9 0.106804D+01 0.028586 0.065822 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292278D+08 7.465796 17.190631 Rotational 0.769490D+05 4.886203 11.250899 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035592 0.000023144 -0.000004712 2 6 0.000060353 0.000002763 0.000043962 3 6 -0.000066833 0.000002797 -0.000033290 4 6 0.000014149 -0.000004750 0.000040024 5 1 0.000004667 -0.000010552 -0.000015321 6 1 -0.000001136 0.000007326 -0.000013871 7 1 0.000008071 -0.000013275 0.000002451 8 1 0.000012847 -0.000004472 -0.000013521 9 6 -0.000012701 0.000005271 -0.000013043 10 1 -0.000015325 -0.000002416 0.000007834 11 1 0.000001439 -0.000009539 -0.000010094 12 1 0.000002449 -0.000003294 0.000001150 13 6 0.000014615 -0.000006913 0.000009891 14 1 0.000010362 -0.000000584 -0.000009340 15 1 -0.000000929 0.000001990 -0.000003653 16 1 0.000003565 0.000012504 0.000011533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066833 RMS 0.000019254 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048682 RMS 0.000014909 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 --- 0.00215 0.00296 0.00511 0.01798 0.01966 Eigenvalues --- 0.02928 0.03167 0.03749 0.03855 0.05673 Eigenvalues --- 0.05715 0.05791 0.05925 0.10445 0.10548 Eigenvalues --- 0.12033 0.12128 0.12595 0.12792 0.13811 Eigenvalues --- 0.14315 0.14427 0.14736 0.18105 0.18528 Eigenvalues --- 0.20056 0.22993 0.30838 0.31192 0.32650 Eigenvalues --- 0.32651 0.33105 0.33376 0.34166 0.34287 Eigenvalues --- 0.34305 0.35543 0.35677 0.35905 0.36248 Eigenvalues --- 0.59951 0.60608 Angle between quadratic step and forces= 62.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056191 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.08D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52243 0.00002 0.00000 0.00005 0.00005 2.52248 R2 2.04880 -0.00001 0.00000 -0.00003 -0.00003 2.04877 R3 2.04616 0.00002 0.00000 0.00005 0.00005 2.04621 R4 2.81362 -0.00003 0.00000 -0.00018 -0.00018 2.81343 R5 2.85268 0.00001 0.00000 0.00006 0.00006 2.85274 R6 2.52243 0.00002 0.00000 0.00005 0.00005 2.52248 R7 2.85268 0.00001 0.00000 0.00006 0.00006 2.85274 R8 2.04616 0.00002 0.00000 0.00005 0.00005 2.04621 R9 2.04880 -0.00001 0.00000 -0.00003 -0.00003 2.04877 R10 2.06814 0.00001 0.00000 0.00002 0.00002 2.06816 R11 2.06702 -0.00001 0.00000 -0.00003 -0.00003 2.06699 R12 2.06047 -0.00000 0.00000 -0.00001 -0.00001 2.06046 R13 2.06702 -0.00001 0.00000 -0.00003 -0.00003 2.06699 R14 2.06047 -0.00000 0.00000 -0.00001 -0.00001 2.06046 R15 2.06814 0.00001 0.00000 0.00002 0.00002 2.06816 A1 2.11661 -0.00000 0.00000 -0.00000 -0.00000 2.11661 A2 2.12106 0.00001 0.00000 0.00005 0.00005 2.12111 A3 2.04543 -0.00000 0.00000 -0.00005 -0.00005 2.04539 A4 2.11702 -0.00000 0.00000 0.00002 0.00002 2.11704 A5 2.11904 -0.00005 0.00000 -0.00025 -0.00025 2.11879 A6 2.04704 0.00005 0.00000 0.00023 0.00023 2.04727 A7 2.11702 -0.00000 0.00000 0.00002 0.00002 2.11704 A8 2.04704 0.00005 0.00000 0.00023 0.00023 2.04727 A9 2.11904 -0.00005 0.00000 -0.00025 -0.00025 2.11879 A10 2.12106 0.00001 0.00000 0.00005 0.00005 2.12111 A11 2.11661 -0.00000 0.00000 -0.00000 -0.00000 2.11661 A12 2.04543 -0.00000 0.00000 -0.00005 -0.00005 2.04539 A13 1.93843 0.00002 0.00000 0.00022 0.00022 1.93865 A14 1.94591 -0.00001 0.00000 -0.00006 -0.00006 1.94584 A15 1.93622 -0.00001 0.00000 -0.00007 -0.00007 1.93614 A16 1.86582 -0.00000 0.00000 -0.00001 -0.00001 1.86581 A17 1.89163 -0.00001 0.00000 -0.00006 -0.00006 1.89157 A18 1.88309 0.00000 0.00000 -0.00001 -0.00001 1.88307 A19 1.94591 -0.00001 0.00000 -0.00006 -0.00006 1.94584 A20 1.93622 -0.00001 0.00000 -0.00007 -0.00007 1.93614 A21 1.93843 0.00002 0.00000 0.00022 0.00022 1.93865 A22 1.88309 0.00000 0.00000 -0.00001 -0.00001 1.88307 A23 1.86582 -0.00000 0.00000 -0.00001 -0.00001 1.86581 A24 1.89163 -0.00001 0.00000 -0.00006 -0.00006 1.89157 D1 3.12274 -0.00001 0.00000 -0.00037 -0.00037 3.12237 D2 -0.03293 -0.00001 0.00000 -0.00044 -0.00044 -0.03337 D3 -0.03296 0.00000 0.00000 0.00002 0.00002 -0.03293 D4 3.09456 0.00001 0.00000 -0.00005 -0.00005 3.09451 D5 -0.82462 0.00000 0.00000 0.00038 0.00038 -0.82424 D6 2.33050 -0.00000 0.00000 0.00045 0.00045 2.33095 D7 2.33050 -0.00000 0.00000 0.00045 0.00045 2.33095 D8 -0.79757 -0.00000 0.00000 0.00052 0.00052 -0.79706 D9 2.19164 -0.00000 0.00000 0.00030 0.00030 2.19193 D10 -2.01264 0.00000 0.00000 0.00039 0.00039 -2.01226 D11 0.08660 -0.00000 0.00000 0.00028 0.00028 0.08688 D12 -0.96349 0.00000 0.00000 0.00023 0.00023 -0.96327 D13 1.11541 0.00001 0.00000 0.00032 0.00032 1.11573 D14 -3.06853 -0.00000 0.00000 0.00021 0.00021 -3.06832 D15 -0.03296 0.00000 0.00000 0.00002 0.00002 -0.03293 D16 3.12274 -0.00001 0.00000 -0.00037 -0.00037 3.12237 D17 3.09456 0.00001 0.00000 -0.00005 -0.00005 3.09451 D18 -0.03293 -0.00001 0.00000 -0.00044 -0.00044 -0.03337 D19 1.11541 0.00001 0.00000 0.00032 0.00032 1.11573 D20 -3.06853 -0.00000 0.00000 0.00021 0.00021 -3.06832 D21 -0.96349 0.00000 0.00000 0.00023 0.00023 -0.96327 D22 -2.01264 0.00000 0.00000 0.00039 0.00039 -2.01226 D23 0.08660 -0.00000 0.00000 0.00028 0.00028 0.08688 D24 2.19164 -0.00000 0.00000 0.00030 0.00030 2.19193 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001635 0.001800 YES RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-4.672129D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3348 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0842 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0828 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4889 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5096 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3348 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5096 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0842 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0938 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0904 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.2729 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5278 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.1946 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2962 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4123 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.2869 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.2962 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.2869 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.4123 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5278 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.2729 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.1946 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.0639 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.4923 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.9371 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.9039 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.3824 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.893 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.4923 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.9371 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.0639 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.893 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.9039 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.3824 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.9198 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -1.887 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -1.8883 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 177.305 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -47.247 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 133.5277 -DE/DX = 0.0 ! ! D7 D(9,2,3,4) 133.5277 -DE/DX = 0.0 ! ! D8 D(9,2,3,13) -45.6976 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) 125.5716 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) -115.316 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) 4.9619 -DE/DX = 0.0 ! ! D12 D(3,2,9,10) -55.2041 -DE/DX = 0.0 ! ! D13 D(3,2,9,11) 63.9083 -DE/DX = 0.0 ! ! D14 D(3,2,9,12) -175.8137 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.8883 -DE/DX = 0.0 ! ! D16 D(2,3,4,6) 178.9198 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) 177.305 -DE/DX = 0.0 ! ! D18 D(13,3,4,6) -1.887 -DE/DX = 0.0 ! ! D19 D(2,3,13,14) 63.9083 -DE/DX = 0.0 ! ! D20 D(2,3,13,15) -175.8137 -DE/DX = 0.0 ! ! D21 D(2,3,13,16) -55.2041 -DE/DX = 0.0 ! ! D22 D(4,3,13,14) -115.316 -DE/DX = 0.0 ! ! D23 D(4,3,13,15) 4.9619 -DE/DX = 0.0 ! ! D24 D(4,3,13,16) 125.5716 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.277094D+00 0.704301D+00 0.234930D+01 x -0.131389D+00 -0.333958D+00 -0.111397D+01 y 0.112707D+00 0.286472D+00 0.955569D+00 z 0.216367D+00 0.549951D+00 0.183444D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.753863D+02 0.111711D+02 0.124295D+02 aniso 0.255862D+02 0.379149D+01 0.421860D+01 xx 0.815008D+02 0.120772D+02 0.134377D+02 yx -0.782711D+01 -0.115986D+01 -0.129052D+01 yy 0.629617D+02 0.932996D+01 0.103810D+02 zx 0.361401D+01 0.535542D+00 0.595871D+00 zy 0.530141D+01 0.785588D+00 0.874084D+00 zz 0.816966D+02 0.121062D+02 0.134699D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00265956 -0.01278107 -0.00598960 6 1.19593578 -1.02584479 1.96878798 6 3.98968360 -1.35961509 1.96878798 6 5.18827894 -2.37267880 -0.00598960 1 4.16839535 -3.03828181 -1.65024614 1 7.22596602 -2.58539081 -0.01860450 1 -2.04034664 0.19993093 -0.01860450 1 1.01722403 0.65282194 -1.65024614 6 -0.21941167 -1.84818814 4.30509346 1 0.18715620 -3.82342446 4.76373640 1 0.32225927 -0.72467795 5.95338687 1 -2.25321738 -1.64739039 4.04270985 6 5.40503105 -0.53727174 4.30509346 1 4.86336011 -1.66078193 5.95338687 1 7.43883676 -0.73806948 4.04270985 1 4.99846318 1.43796458 4.76373640 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.277094D+00 0.704301D+00 0.234930D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.277094D+00 0.704301D+00 0.234930D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.753863D+02 0.111711D+02 0.124295D+02 aniso 0.255862D+02 0.379149D+01 0.421860D+01 xx 0.833851D+02 0.123564D+02 0.137483D+02 yx -0.720652D+01 -0.106790D+01 -0.118820D+01 yy 0.605104D+02 0.896672D+01 0.997682D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.822635D+02 0.121902D+02 0.135634D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C6H10\ESSELMAN\19-Jan-2 025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\C6H10 2,3-dimethyl-1,3-butadiene gauche C2\\0,1\C,-0.00045 9273,-0.007576746,-0.000391262\C,0.000162001,-0.0001181709,1.334402564 4\C,1.2727705344,-0.0002226722,2.1072502556\C,2.2644133134,-0.84287093 88,1.8100650053\H,2.1672832872,-1.5747325198,1.018004876\H,3.197547465 5,-0.8309108499,2.3619328225\H,-0.9272627699,-0.0249673258,-0.56268417 76\H,0.9218237256,0.0164614591,-0.5671637908\C,-1.287602069,0.02689902 29,2.1216409946\H,-1.3279024641,-0.7992265011,2.8383229953\H,-1.386351 9527,0.9520257268,2.6968156931\H,-2.1506218488,-0.0497486565,1.4596805 5\C,1.3880841,0.9784983447,3.2507617454\H,0.6596551543,0.7629328144,4. 0377558145\H,2.3827783555,0.9421945169,3.6958853319\H,1.1982193263,2.0 020615466,2.9131075838\\Version=ES64L-G16RevC.01\State=1-A\HF=-234.697 1478\RMSD=7.652e-10\RMSF=1.925e-05\ZeroPoint=0.1406343\Thermal=0.14796 72\ETot=-234.5491806\HTot=-234.5482365\GTot=-234.5866195\Dipole=-0.131 3893,0.1127069,0.2163673\DipoleDeriv=-0.0201378,0.0357335,0.0045621,0. 0293146,-0.2985606,0.0211067,0.0013153,0.0122008,-0.2242257,0.2606927, -0.0139786,-0.0643626,-0.0140471,-0.1887435,-0.0774401,-0.07135,-0.069 2407,0.2595318,0.0900316,-0.1359047,0.1189574,-0.1375529,0.1473686,0.2 097689,0.126839,0.202612,0.0940808,-0.1477587,0.0413124,0.0899103,0.04 85611,-0.2259478,0.0964784,0.0927249,0.1048803,-0.1692174,0.0602128,-0 .0111948,-0.0497906,0.0244488,0.0317296,-0.0897876,-0.021763,-0.119415 3,0.0098722,-0.0711138,0.0334323,-0.0985595,-0.0133036,0.0942626,-0.06 50072,-0.1080518,-0.030296,0.0581729,-0.0827605,-0.0032916,-0.1046115, -0.0332215,0.1514207,-0.0105631,-0.0551835,0.0012811,0.0126617,-0.0577 32,-0.0101359,0.083906,0.0018217,0.137019,-0.0006024,0.0310826,0.00011 93,0.0225276,-0.0301777,0.0197873,0.0304284,0.0245807,0.1492595,-0.035 8951,0.0237242,0.0080729,-0.0002268,0.0402232,0.0298942,0.0361587,-0.0 18092,-0.0321393,0.1177003,0.039361,0.0809895,-0.0337037,0.0474112,-0. 02347,0.0588422,0.0191729,-0.0636857,-0.0983987,0.0429258,-0.0697398,- 0.0083934,-0.0917606,-0.0001677,-0.042291,-0.0138715,0.0712833,-0.0039 063,-0.1278904,-0.0136568,-0.0197833,0.0364841,0.0521028,-0.0401536,0. 0248546,0.0722519,-0.0699675,-0.0217526,-0.1002998,0.0101191,-0.007186 ,-0.0269678,0.1075361,-0.028722,0.0205739,0.0158275,0.1021533,-0.03766 11,-0.038056,-0.1053817,-0.0214569,-0.1138163,0.0371301,0.0558187,-0.0 072977,-0.0515967,-0.0248025,0.0093025,0.0789532,0.0343055,-0.0167163, 0.0489259,-0.1219107,-0.0020159,-0.0025381,0.0549563,0.0173377\Polar=8 1.5007633,-7.8271124,62.961661,3.6140145,5.3014076,81.6965801\Quadrupo le=0.9567519,-1.2874701,0.3307182,-0.1848623,0.3224436,0.8627781\PG=C0 2 [X(C6H10)]\NImag=0\\0.64671652,0.00993742,0.10522453,-0.00249702,-0. 00051356,0.81602722,-0.10785797,0.00166743,0.00585202,0.50027010,0.000 49603,-0.05381951,-0.00357821,-0.01144681,0.18731654,-0.00358329,0.000 56003,-0.51150540,0.00047330,0.02200812,0.79447590,0.00040723,-0.00321 388,-0.01893182,-0.17010585,0.00369440,-0.04113667,0.62313198,0.000820 69,0.00700515,0.00302968,0.00032401,-0.07809919,-0.00954196,-0.2195980 9,0.45401832,-0.03209218,-0.00119352,-0.02522804,-0.04878449,-0.008531 83,-0.12038489,0.01759253,0.17654344,0.40491223,-0.00208260,0.00217589 ,0.00587881,-0.03344504,0.02118979,-0.00648566,-0.32063602,0.20525963, 0.05793110,0.66087955,-0.00023298,-0.00134491,-0.00328790,0.00881749,0 .00412145,0.00484815,0.20258764,-0.24524892,-0.08250366,-0.21423052,0. 47938927,-0.00272787,0.00012813,-0.00373068,-0.01109960,0.01058803,0.0 1150792,0.04927745,-0.07745419,-0.10729796,0.10374767,0.25749381,0.427 69945,0.00038071,-0.00020978,-0.00073014,0.00041333,-0.00139086,0.0037 9981,0.00400986,0.01679859,0.01696293,-0.05643119,-0.01661271,-0.02909 660,0.05175545,0.00124339,-0.00020106,-0.00012241,-0.00225349,-0.00230 323,0.00353062,-0.00452681,-0.00982837,-0.01714143,-0.01145470,-0.1735 0195,-0.14709298,0.01127417,0.17912298,-0.00132560,0.00113246,0.000750 63,-0.00008900,0.00382629,-0.00460366,-0.00047860,-0.00561850,-0.00212 789,-0.02580085,-0.14861886,-0.19587387,0.02784990,0.16349147,0.203335 06,-0.00091971,0.00006070,0.00024104,0.00042784,0.00517919,-0.00094663 ,-0.01801061,-0.00076630,-0.01412191,-0.25427996,0.00227390,-0.1261652 2,0.00091135,0.00109006,0.00042901,0.27105357,-0.00121950,0.00061099,0 .00006068,0.00435031,0.00311991,-0.00762280,0.01841131,0.00333047,0.01 059725,-0.00157031,-0.04644105,-0.01517792,-0.01600691,0.00254567,-0.0 0849607,-0.00462155,0.04022845,0.00117512,-0.00000948,0.00042790,-0.00 194822,-0.00526403,0.00544919,0.00573710,-0.00260559,0.00538214,-0.129 37820,-0.01272301,-0.12125325,-0.01704261,0.00108798,-0.00687473,0.139 37108,0.01555812,0.11895548,-0.26236958,-0.00376252,-0.12222426,0.0006 0358,-0.00035028,0.00167651,0.00074409,-0.00007874,0.00012387,0.000392 76,-0.00016608,-0.00034900,-0.00002202,-0.00029122,0.00017732,0.000028 29,0.00005425,-0.00010793,0.27382488,-0.00438305,-0.03289753,-0.002499 12,0.00102014,0.00419491,-0.00061020,-0.00137109,0.01230537,0.00043398 ,-0.00098839,-0.00035848,-0.00166775,-0.00005231,0.00031145,-0.0001703 0,-0.00038709,-0.00034884,0.00062573,0.00456431,0.02242980,-0.11668558 ,-0.00224281,-0.12670714,-0.02888609,0.00011482,-0.01409649,0.00223042 ,-0.00063666,-0.00405251,-0.00018788,-0.00032084,0.00008490,0.00005254 ,0.00030992,-0.00002962,-0.00019741,-0.00002430,0.00017311,0.13252655, 0.00238769,0.13398283,-0.26311036,-0.00724192,0.12560352,0.00140685,0. 00017730,-0.00099451,0.00009809,0.00048833,-0.00128296,0.00016716,0.00 025130,-0.00065011,-0.00014807,-0.00003283,-0.00036961,0.00008406,-0.0 0010099,-0.00000061,-0.01516794,-0.00004386,0.01296940,0.27470960,-0.0 0707362,-0.03321652,0.00494613,-0.00195607,0.00413970,-0.00229376,0.00 255031,-0.00780399,0.00042524,0.00001919,0.00061068,0.00212657,0.00043 773,-0.00036542,0.00007529,0.00012293,-0.00008011,-0.00047635,-0.00029 324,0.00187075,0.00033513,0.00657009,0.02313576,0.11953327,0.00323761, -0.12948013,0.02866682,0.00042868,-0.01349295,0.00198111,-0.00059874,0 .00121234,-0.00069071,0.00013021,0.00015244,-0.00008585,0.00060679,-0. 00026265,-0.00011758,0.00001297,0.00025587,-0.01327822,-0.00031153,0.0 0987948,-0.13539371,-0.00367724,0.13636813,-0.00207760,0.00016250,0.00 891944,-0.16752068,0.00055780,0.05187815,-0.02938473,0.00153915,0.0114 7809,-0.00087027,-0.00202857,-0.00225515,-0.00022072,-0.00032415,0.000 68459,0.00005209,0.00144246,-0.00069089,0.00095088,0.00011598,-0.00219 914,0.00089866,0.00009706,-0.00204047,0.50531497,0.00034159,0.00820977 ,0.00175981,-0.00242038,-0.07364649,-0.00542402,0.00304689,0.00215830, 0.00195699,-0.00085110,0.00108998,-0.00014970,0.00019043,0.00036715,-0 .00027857,-0.00000261,-0.00007132,0.00047241,0.00014576,-0.00785144,-0 .00005657,-0.00017461,0.01246983,0.00008685,0.00189569,0.52705329,0.03 334577,-0.00129499,-0.02380512,0.04096201,-0.00361413,-0.11304906,-0.0 1048820,0.00132267,0.01336824,-0.00374561,0.00021124,-0.00238254,-0.00 014955,-0.00015027,0.00035627,-0.00036889,0.00145655,-0.00061344,0.001 52152,0.00047302,0.00104951,-0.00041820,-0.00060202,-0.00378730,0.0545 2837,0.00013094,0.54175879,-0.00343294,0.00044235,0.00096560,-0.000693 51,-0.02269621,0.01932476,0.00123740,-0.00016014,0.00030553,0.00003024 ,0.00055762,-0.00021267,0.00002779,-0.00004091,0.00002941,-0.00005478, -0.00010744,0.00009699,0.00013049,-0.00063392,0.00019947,0.00010568,0. 00179307,0.00085173,-0.04852391,-0.00585009,0.00264429,0.05031485,-0.0 0009966,0.00010865,-0.00067054,-0.00049190,0.00268891,-0.00138195,0.00 011050,0.00062475,0.00052818,-0.00039568,0.00006560,-0.00012736,0.0000 4863,-0.00004439,-0.00006908,-0.00008552,-0.00003695,0.00000859,0.0000 3170,0.00021515,-0.00004654,0.00009322,-0.00036831,-0.00011530,-0.0053 5681,-0.19194910,0.12640130,0.00543625,0.20838177,0.00290261,0.0001574 3,-0.00006564,0.00281152,0.01180724,-0.01417457,-0.00152022,-0.0004342 5,0.00006226,0.00055887,-0.00045796,0.00010421,-0.00002697,-0.00002423 ,0.00005605,0.00012511,0.00009123,-0.00010508,0.00012648,0.00111739,0. 00021609,0.00034153,-0.00153035,-0.00062134,0.00129755,0.12701380,-0.1 5186461,-0.00712204,-0.13959256,0.16668319,-0.00274835,-0.00026211,-0. 00010474,-0.00111964,0.02494100,0.01653032,0.00056350,-0.00022753,0.00 018854,0.00025044,-0.00023265,-0.00007587,0.00000857,-0.00019376,-0.00 001830,-0.00003363,-0.00005419,-0.00014291,0.00007522,0.00064199,0.000 18195,0.00005253,-0.00179869,0.00067694,-0.04880028,0.01846216,0.01024 937,-0.00048092,-0.00024515,-0.00080715,0.05106356,0.00022584,0.000129 89,0.00083505,0.00140851,0.00264413,0.00011612,0.00008566,-0.00013948, -0.00105990,0.00010694,0.00008444,0.00019644,0.00000279,0.00006653,0.0 0003954,0.00004277,-0.00005462,0.00002768,-0.00000340,0.00014299,0.000 08915,-0.00004223,-0.00033791,0.00004893,0.01708158,-0.22978344,-0.113 59276,0.00146833,-0.02229350,-0.01286900,-0.01848991,0.25046654,0.0026 4227,0.00010415,0.00038307,0.00333827,-0.01394954,-0.01330417,-0.00064 509,0.00013948,-0.00019259,0.00018277,-0.00014507,-0.00000582,-0.00002 672,0.00004780,0.00004260,0.00005760,0.00001671,0.00004535,0.00011528, -0.00121543,0.00010959,0.00023494,0.00177734,-0.00054490,0.00872369,-0 .11497943,-0.11230836,-0.00191954,0.01833740,0.01174026,-0.01350358,0. 12626340,0.12429528,0.00153351,0.00007050,-0.00187708,-0.02392619,-0.0 0221727,-0.01810133,-0.00260490,0.00021520,0.00456006,-0.00097035,-0.0 0034739,-0.00085451,-0.00008119,-0.00010344,0.00021668,-0.00006613,0.0 0059755,-0.00026863,0.00068153,-0.00007378,0.00119243,0.00058307,0.000 12407,0.00001505,-0.20855766,-0.01516729,-0.12652429,0.00143014,0.0010 2657,0.00115486,0.00269428,-0.00072804,0.00213348,0.22889268,0.0000229 9,-0.00037939,0.00020427,0.00143871,-0.00113543,-0.00029183,0.00029510 ,0.00133130,-0.00049825,-0.00020097,0.00020192,-0.00009699,0.00006548, 0.00007237,-0.00003560,-0.00008597,-0.00007901,0.00016861,-0.00001132, 0.00040134,0.00005605,0.00000351,-0.00024363,0.00001901,-0.01545037,-0 .04837935,-0.01054681,0.02002362,0.00276152,0.01465719,-0.02219173,-0. 00111540,-0.01664183,0.01633783,0.04653434,0.00159830,0.00011117,0.000 82747,0.01480612,0.00176519,0.01073571,0.00251491,-0.00044922,-0.00225 612,0.00055784,-0.00005097,0.00063911,0.00005162,0.00011131,-0.0000896 6,0.00005786,-0.00030366,0.00018521,-0.00002625,-0.00010385,-0.0000650 7,-0.00014397,0.00007136,0.00026948,-0.13015926,-0.01112622,-0.1484283 6,-0.01503070,-0.00289558,-0.01233233,-0.01200487,-0.00009743,-0.01022 779,0.13809863,0.01291842,0.16061833,-0.00444700,0.00020346,-0.0016368 0,0.00106591,-0.01778119,-0.02226890,-0.08882633,-0.00844481,-0.014383 53,0.00500249,0.01832001,0.01871897,-0.00111477,0.00547473,-0.00186464 ,-0.00040637,-0.00080227,0.00302403,0.00009353,0.00155406,-0.00121058, 0.00025031,-0.00049894,-0.00014050,-0.00044460,0.00035345,-0.00077098, -0.00012317,-0.00019792,0.00011626,-0.00064504,-0.00048896,-0.00060212 ,0.00026991,-0.00018327,-0.00006700,0.57385588,0.00114133,0.00009809,0 .00109134,-0.00302733,0.00153531,-0.00210657,-0.00350451,-0.12290011,- 0.05796323,0.00510548,-0.01666219,-0.02449271,0.00489475,0.00498984,-0 .00556781,-0.00355132,-0.00289366,0.00346842,0.00030365,-0.00046027,0. 00035530,0.00004883,0.00029195,-0.00000299,0.00063562,-0.00007922,0.00 031803,-0.00010769,-0.00018076,-0.00011293,0.00015064,0.00040344,-0.00 009588,0.00029798,0.00011966,0.00005308,-0.01400517,0.50389824,-0.0012 4822,-0.00055414,0.00218609,-0.00877336,-0.01134713,-0.01645940,-0.004 48947,-0.06096462,-0.14248979,0.00108287,-0.01352212,-0.00601325,-0.00 304327,-0.00436177,0.00570612,0.00071985,0.00459010,-0.00255103,-0.000 12849,0.00100799,-0.00026594,0.00014024,-0.00077640,-0.00003955,-0.000 97036,0.00095372,-0.00029497,0.00017854,0.00022982,0.00037424,-0.00040 141,-0.00097858,-0.00011409,0.00042279,-0.00023135,-0.00050736,0.01187 331,-0.03391570,0.49637293,0.00011677,-0.00003334,0.00035519,-0.000434 77,0.00018181,0.00004672,0.00249794,0.00433115,-0.00087265,0.00069169, -0.00015465,0.00028392,0.00016931,0.00021075,0.00001637,0.00003913,-0. 00041753,0.00035783,-0.00001795,0.00001175,0.00006211,0.00000191,-0.00 005922,0.00001053,-0.00098558,0.00016419,-0.00068927,-0.00007356,-0.00 007399,0.00003376,-0.00076420,-0.00039346,-0.00079634,0.00010238,-0.00 010857,-0.00012520,-0.16056550,-0.03772755,0.12033522,0.17416489,0.000 12977,-0.00000775,-0.00002210,-0.00010808,0.00041014,0.00079097,0.0179 6265,0.00346121,-0.01732647,-0.00125128,-0.00122651,-0.00192531,-0.000 40294,-0.00183813,0.00104462,0.00044925,0.00069012,-0.00075614,-0.0000 8622,-0.00001207,0.00004208,-0.00001686,-0.00002713,0.00005657,-0.0005 0232,0.00065386,-0.00022861,-0.00023986,-0.00025559,0.00006335,0.00004 915,-0.00019418,-0.00000588,0.00002817,-0.00024047,-0.00001365,-0.0360 3454,-0.05377910,0.03732495,0.03994684,0.05962909,-0.00016532,0.000014 14,0.00022004,0.00086821,-0.00042256,0.00025607,0.01747688,0.00275157, -0.01773883,-0.00214603,-0.00082479,-0.00170056,-0.00013689,-0.0013777 3,0.00083854,0.00030917,0.00041401,-0.00040145,-0.00013787,0.00005366, -0.00001287,-0.00010551,-0.00009677,0.00014291,0.00019180,-0.00031818, -0.00002398,-0.00023259,-0.00037062,-0.00004166,-0.00073097,0.00066693 ,0.00000513,-0.00008818,0.00023999,0.00044989,0.12169814,0.03852190,-0 .17654748,-0.13542947,-0.03927313,0.19203139,-0.00019295,-0.00015575,- 0.00004346,0.00089291,-0.00000120,0.00006977,-0.00261557,0.00047874,-0 .00053135,0.00085807,0.00098552,0.00159889,0.00028847,-0.00003534,0.00 009521,0.00067397,-0.00023951,0.00009824,0.00005390,0.00000436,-0.0000 7840,0.00005991,0.00001814,-0.00002859,-0.00006024,0.00032534,-0.00008 658,0.00003685,0.00006657,0.00004669,0.00020255,-0.00032823,-0.0000852 2,0.00002814,-0.00014782,-0.00014321,-0.26904662,0.00929700,-0.0980964 1,-0.01862796,0.00137948,-0.00843708,0.29119356,-0.00105484,0.00019794 ,-0.00048476,0.00127914,-0.00190100,-0.00320795,-0.02114547,0.00024370 ,-0.00827625,-0.00116357,0.00035056,0.00013068,0.00000045,0.00011252,0 .00037145,0.00066672,-0.00003255,-0.00011123,-0.00000331,0.00027060,-0 .00030026,0.00005127,-0.00012357,-0.00000114,0.00032024,-0.00009278,-0 .00015719,0.00002585,0.00011314,0.00007821,-0.00014691,0.00002444,0.00 015907,-0.00000225,0.00003917,-0.00001478,0.01197291,-0.04837903,0.005 35505,-0.00660088,-0.00060755,-0.00312877,-0.01209872,0.04947737,-0.00 106374,-0.00007372,-0.00013432,0.00140636,-0.00408298,-0.00252163,-0.0 2407906,0.00057796,-0.01195405,-0.00073228,0.00155767,0.00077296,0.000 29838,0.00037057,0.00020793,0.00081232,-0.00053957,0.00037638,-0.00004 485,0.00059173,-0.00028444,0.00003122,-0.00027074,-0.00003483,0.000656 56,-0.00014628,0.00003524,-0.00010095,-0.00014639,-0.00002778,-0.00007 143,0.00038564,0.00008482,-0.00005711,0.00015107,0.00016113,-0.0957078 8,0.00448141,-0.08793973,0.02103883,-0.00179323,0.01058659,0.10661091, -0.00124962,0.09537442,0.00008433,0.00015906,0.00022969,0.00002314,-0. 00053351,-0.00028234,-0.00050610,-0.00097989,0.00292642,0.00044303,0.0 0021209,-0.00014030,0.00005313,-0.00003643,0.00044812,0.00050089,0.000 28432,-0.00028039,-0.00000165,0.00002090,0.00003019,0.00000853,-0.0000 5282,0.00004019,0.00022967,-0.00045942,-0.00000975,0.00006936,0.000133 19,-0.00003884,-0.00031857,0.00005183,0.00015031,-0.00000920,0.0001927 6,0.00001518,-0.05491862,0.04004831,-0.01760184,0.00368551,-0.02130321 ,0.00706571,-0.00374501,0.02789938,-0.00899729,0.05440155,-0.00029541, 0.00028167,-0.00074836,0.00139831,0.00073384,0.00062703,0.00461538,-0. 02045853,0.00400945,-0.00175038,-0.00112990,-0.00247876,0.00096250,0.0 0049404,-0.00112634,-0.00038515,-0.00048751,0.00052830,-0.00005335,-0. 00021374,-0.00006215,-0.00003056,0.00004793,0.00007931,-0.00018584,-0. 00014904,-0.00012698,0.00008916,0.00016911,0.00003545,-0.00040232,-0.0 0004388,0.00018771,-0.00005840,0.00011106,0.00002485,0.04055846,-0.266 00220,0.07719019,0.00072273,-0.00665594,0.00315035,0.00045144,0.000307 05,0.00018648,-0.04563657,0.29299605,0.00019148,0.00043711,-0.00016595 ,0.00039614,0.00025202,0.00116744,0.00495872,-0.02606107,0.00878544,-0 .00077272,-0.00178588,-0.00270307,0.00132343,0.00071435,-0.00143115,-0 .00020539,-0.00063329,0.00054834,0.00002933,-0.00011301,0.00001857,0.0 0003834,-0.00003343,-0.00001700,-0.00004297,0.00010444,-0.00001031,0.0 0002216,-0.00008938,-0.00000329,0.00003412,-0.00007120,-0.00000837,-0. 00002283,-0.00007195,0.00002036,-0.01677779,0.07596835,-0.07141680,-0. 00462755,0.02202198,-0.00806373,-0.00098940,0.01083750,-0.00470270,0.0 1644494,-0.08147651,0.07798220\\0.00003559,-0.00002314,0.00000471,-0.0 0006035,-0.00000276,-0.00004396,0.00006683,-0.00000280,0.00003329,-0.0 0001415,0.00000475,-0.00004002,-0.00000467,0.00001055,0.00001532,0.000 00114,-0.00000733,0.00001387,-0.00000807,0.00001328,-0.00000245,-0.000 01285,0.00000447,0.00001352,0.00001270,-0.00000527,0.00001304,0.000015 33,0.00000242,-0.00000783,-0.00000144,0.00000954,0.00001009,-0.0000024 5,0.00000329,-0.00000115,-0.00001462,0.00000691,-0.00000989,-0.0000103 6,0.00000058,0.00000934,0.00000093,-0.00000199,0.00000365,-0.00000356, -0.00001250,-0.00001153\\\@ The archive entry for this job was punched. NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 10 minutes 45.3 seconds. Elapsed time: 0 days 0 hours 10 minutes 46.9 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 19 08:32:32 2025.