Entering Link 1 = C:\G09W\l1.exe PID= 3420. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 13-Dec-2009 ****************************************** %chk=D:\Module3\hexadiene\nm607_boat_IRC50ForceConstants_opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------- boat IRC50 with force constants optimization -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.69331 -0.8717 0.78833 C 0.44128 -0.10039 1.42 C 0.28687 0.96998 2.16946 C 0.28752 0.96986 -2.16933 C 0.44115 -0.10093 -1.42029 C -0.69412 -0.87089 -0.78817 H -1.63222 -0.45843 1.13604 H -0.65058 -1.89906 1.13569 H 1.43064 -0.48321 1.24251 H 1.12349 1.47926 2.60851 H -0.6834 1.38459 2.3728 H -0.68239 1.38568 -2.37186 H 1.12444 1.47826 -2.60883 H 1.43014 -0.48506 -1.24357 H -0.65364 -1.89798 -1.13658 H -1.6326 -0.45552 -1.13452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5104 estimate D2E/DX2 ! ! R2 R(1,6) 1.5765 estimate D2E/DX2 ! ! R3 R(1,7) 1.0832 estimate D2E/DX2 ! ! R4 R(1,8) 1.0853 estimate D2E/DX2 ! ! R5 R(2,3) 1.3158 estimate D2E/DX2 ! ! R6 R(2,9) 1.0756 estimate D2E/DX2 ! ! R7 R(3,4) 4.3388 estimate D2E/DX2 ! ! R8 R(3,10) 1.0733 estimate D2E/DX2 ! ! R9 R(3,11) 1.0745 estimate D2E/DX2 ! ! R10 R(4,5) 1.3158 estimate D2E/DX2 ! ! R11 R(4,12) 1.0745 estimate D2E/DX2 ! ! R12 R(4,13) 1.0733 estimate D2E/DX2 ! ! R13 R(5,6) 1.5104 estimate D2E/DX2 ! ! R14 R(5,14) 1.0756 estimate D2E/DX2 ! ! R15 R(6,15) 1.0853 estimate D2E/DX2 ! ! R16 R(6,16) 1.0832 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.7298 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.7873 estimate D2E/DX2 ! ! A3 A(2,1,8) 108.6607 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.6856 estimate D2E/DX2 ! ! A5 A(6,1,8) 108.6967 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.0109 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.4364 estimate D2E/DX2 ! ! A8 A(1,2,9) 116.117 estimate D2E/DX2 ! ! A9 A(3,2,9) 119.4382 estimate D2E/DX2 ! ! A10 A(2,3,4) 55.2746 estimate D2E/DX2 ! ! A11 A(2,3,10) 121.837 estimate D2E/DX2 ! ! A12 A(2,3,11) 121.8462 estimate D2E/DX2 ! ! A13 A(4,3,10) 114.1385 estimate D2E/DX2 ! ! A14 A(4,3,11) 100.9166 estimate D2E/DX2 ! ! A15 A(10,3,11) 116.3164 estimate D2E/DX2 ! ! A16 A(3,4,5) 55.3026 estimate D2E/DX2 ! ! A17 A(3,4,12) 100.8553 estimate D2E/DX2 ! ! A18 A(3,4,13) 114.1779 estimate D2E/DX2 ! ! A19 A(5,4,12) 121.8445 estimate D2E/DX2 ! ! A20 A(5,4,13) 121.8389 estimate D2E/DX2 ! ! A21 A(12,4,13) 116.3162 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.4269 estimate D2E/DX2 ! ! A23 A(4,5,14) 119.4416 estimate D2E/DX2 ! ! A24 A(6,5,14) 116.1232 estimate D2E/DX2 ! ! A25 A(1,6,5) 114.7334 estimate D2E/DX2 ! ! A26 A(1,6,15) 108.6939 estimate D2E/DX2 ! ! A27 A(1,6,16) 108.6872 estimate D2E/DX2 ! ! A28 A(5,6,15) 108.6652 estimate D2E/DX2 ! ! A29 A(5,6,16) 108.7799 estimate D2E/DX2 ! ! A30 A(15,6,16) 107.0113 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 116.3548 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -64.7009 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -5.6002 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 173.344 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -121.7711 estimate D2E/DX2 ! ! D6 D(8,1,2,9) 57.1732 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.1 estimate D2E/DX2 ! ! D8 D(2,1,6,15) 121.9607 estimate D2E/DX2 ! ! D9 D(2,1,6,16) -121.9043 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 122.1103 estimate D2E/DX2 ! ! D11 D(7,1,6,15) -116.029 estimate D2E/DX2 ! ! D12 D(7,1,6,16) 0.106 estimate D2E/DX2 ! ! D13 D(8,1,6,5) -121.7544 estimate D2E/DX2 ! ! D14 D(8,1,6,15) 0.1062 estimate D2E/DX2 ! ! D15 D(8,1,6,16) 116.2412 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -81.8588 estimate D2E/DX2 ! ! D17 D(1,2,3,10) 179.2055 estimate D2E/DX2 ! ! D18 D(1,2,3,11) -1.0224 estimate D2E/DX2 ! ! D19 D(9,2,3,4) 99.2297 estimate D2E/DX2 ! ! D20 D(9,2,3,10) 0.294 estimate D2E/DX2 ! ! D21 D(9,2,3,11) -179.9339 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0328 estimate D2E/DX2 ! ! D23 D(2,3,4,12) 121.4093 estimate D2E/DX2 ! ! D24 D(2,3,4,13) -113.0768 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 113.1569 estimate D2E/DX2 ! ! D26 D(10,3,4,12) -125.4666 estimate D2E/DX2 ! ! D27 D(10,3,4,13) 0.0473 estimate D2E/DX2 ! ! D28 D(11,3,4,5) -121.3087 estimate D2E/DX2 ! ! D29 D(11,3,4,12) 0.0678 estimate D2E/DX2 ! ! D30 D(11,3,4,13) 125.5817 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 81.7944 estimate D2E/DX2 ! ! D32 D(3,4,5,14) -99.2956 estimate D2E/DX2 ! ! D33 D(12,4,5,6) 1.0233 estimate D2E/DX2 ! ! D34 D(12,4,5,14) 179.9333 estimate D2E/DX2 ! ! D35 D(13,4,5,6) -179.2045 estimate D2E/DX2 ! ! D36 D(13,4,5,14) -0.2945 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -116.4093 estimate D2E/DX2 ! ! D38 D(4,5,6,15) 121.7145 estimate D2E/DX2 ! ! D39 D(4,5,6,16) 5.5447 estimate D2E/DX2 ! ! D40 D(14,5,6,1) 64.648 estimate D2E/DX2 ! ! D41 D(14,5,6,15) -57.2283 estimate D2E/DX2 ! ! D42 D(14,5,6,16) -173.3981 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693313 -0.871702 0.788326 2 6 0 0.441283 -0.100392 1.419997 3 6 0 0.286865 0.969979 2.169459 4 6 0 0.287517 0.969855 -2.169335 5 6 0 0.441148 -0.100927 -1.420290 6 6 0 -0.694118 -0.870888 -0.788171 7 1 0 -1.632222 -0.458427 1.136039 8 1 0 -0.650576 -1.899059 1.135688 9 1 0 1.430640 -0.483213 1.242506 10 1 0 1.123487 1.479255 2.608506 11 1 0 -0.683395 1.384586 2.372799 12 1 0 -0.682386 1.385682 -2.371860 13 1 0 1.124436 1.478262 -2.608834 14 1 0 1.430140 -0.485063 -1.243572 15 1 0 -0.653639 -1.897981 -1.136585 16 1 0 -1.632604 -0.455522 -1.134525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510375 0.000000 3 C 2.502012 1.315763 0.000000 4 C 3.619547 3.748649 4.338793 0.000000 5 C 2.599823 2.840287 3.749258 1.315768 0.000000 6 C 1.576498 2.599769 3.619211 2.501910 1.510378 7 H 1.083167 2.123263 2.605993 4.080549 3.310813 8 H 1.085333 2.123250 3.190432 4.475920 3.310311 9 H 2.206441 1.075585 2.068630 3.880566 2.866307 10 H 3.484367 2.091230 1.073341 4.877099 4.381069 11 H 2.757079 2.092341 1.074547 4.663223 4.225975 12 H 3.883642 4.224834 4.662170 1.074542 2.092324 13 H 4.513008 4.380677 4.877700 1.073346 2.091258 14 H 2.964313 2.867125 3.882396 2.068673 1.075590 15 H 2.181767 3.311538 4.476568 3.190115 2.123311 16 H 2.180098 3.309487 4.078323 2.605647 2.123169 6 7 8 9 10 6 C 0.000000 7 H 2.180079 0.000000 8 H 2.181803 1.743287 0.000000 9 H 2.964546 3.064813 2.519422 0.000000 10 H 4.512679 3.676507 4.090171 2.410723 0.000000 11 H 3.883169 2.413824 3.509109 3.038977 1.824649 12 H 2.756867 4.075326 4.805562 4.584898 5.298488 13 H 3.484316 5.037262 5.345878 4.332894 5.217341 14 H 2.206518 3.878314 3.462606 2.486078 4.334869 15 H 1.085335 2.862649 2.272275 3.464947 5.346925 16 H 1.083165 2.270565 2.863921 3.877436 5.034847 11 12 13 14 15 11 H 0.000000 12 H 4.744659 0.000000 13 H 5.300349 1.824646 0.000000 14 H 4.587020 3.038994 2.410817 0.000000 15 H 4.805404 3.508443 4.089999 2.519904 0.000000 16 H 4.072875 2.413285 3.676191 3.064827 1.743292 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788377 1.101883 -0.122300 2 6 0 1.419951 -0.151390 0.435962 3 6 0 2.169443 -0.979952 -0.259006 4 6 0 -2.169351 -0.980025 -0.258767 5 6 0 -1.420335 -0.150756 0.435880 6 6 0 -0.788120 1.101674 -0.123551 7 1 0 1.136184 1.245096 -1.138061 8 1 0 1.135720 1.952662 0.455174 9 1 0 1.242361 -0.347068 1.478581 10 1 0 2.608418 -1.853531 0.183962 11 1 0 2.372880 -0.821353 -1.302131 12 1 0 -2.371778 -0.822636 -1.302267 13 1 0 -2.608922 -1.852989 0.184835 14 1 0 -1.243716 -0.345138 1.478912 15 1 0 -1.136552 1.953445 0.451804 16 1 0 -1.134380 1.242913 -1.140115 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6457959 2.2255081 1.7939576 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6512815570 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.683025245 A.U. after 11 cycles Convg = 0.5858D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17053 -11.16994 -11.16891 -11.16853 -11.15425 Alpha occ. eigenvalues -- -11.15423 -1.09484 -1.04820 -0.97380 -0.86742 Alpha occ. eigenvalues -- -0.77443 -0.73383 -0.65968 -0.62211 -0.60855 Alpha occ. eigenvalues -- -0.58571 -0.56073 -0.52203 -0.49427 -0.48274 Alpha occ. eigenvalues -- -0.45682 -0.35932 -0.35716 Alpha virt. eigenvalues -- 0.18073 0.20812 0.27381 0.27746 0.30869 Alpha virt. eigenvalues -- 0.31413 0.33355 0.33518 0.35619 0.38016 Alpha virt. eigenvalues -- 0.41239 0.43377 0.45788 0.46631 0.58419 Alpha virt. eigenvalues -- 0.58884 0.63455 0.84346 0.92993 0.94777 Alpha virt. eigenvalues -- 0.95184 0.97843 1.01086 1.01925 1.08069 Alpha virt. eigenvalues -- 1.08242 1.08945 1.10381 1.12357 1.13138 Alpha virt. eigenvalues -- 1.17510 1.20602 1.27051 1.31013 1.32944 Alpha virt. eigenvalues -- 1.34757 1.35942 1.37636 1.40320 1.41670 Alpha virt. eigenvalues -- 1.42742 1.46248 1.59595 1.69120 1.69360 Alpha virt. eigenvalues -- 1.76543 1.92037 1.96117 2.14989 2.23763 Alpha virt. eigenvalues -- 2.65458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449553 0.272967 -0.080418 0.001347 -0.065306 0.219764 2 C 0.272967 5.264880 0.549212 0.000066 -0.015194 -0.065324 3 C -0.080418 0.549212 5.188375 -0.000242 0.000061 0.001351 4 C 0.001347 0.000066 -0.000242 5.188355 0.549218 -0.080438 5 C -0.065306 -0.015194 0.000061 0.549218 5.264932 0.272981 6 C 0.219764 -0.065324 0.001351 -0.080438 0.272981 5.449509 7 H 0.394185 -0.051259 0.001153 -0.000008 0.002645 -0.038784 8 H 0.386949 -0.050373 0.001039 -0.000034 0.002737 -0.045232 9 H -0.040192 0.399272 -0.040905 -0.000009 0.000228 0.000000 10 H 0.002690 -0.051123 0.395927 0.000005 0.000013 -0.000067 11 H -0.001793 -0.055165 0.400198 -0.000006 0.000024 0.000012 12 H 0.000013 0.000024 -0.000006 0.400201 -0.055166 -0.001794 13 H -0.000067 0.000014 0.000005 0.395921 -0.051121 0.002690 14 H 0.000005 0.000220 -0.000010 -0.040897 0.399266 -0.040184 15 H -0.045229 0.002744 -0.000034 0.001035 -0.050370 0.386933 16 H -0.038793 0.002640 -0.000007 0.001155 -0.051281 0.394195 7 8 9 10 11 12 1 C 0.394185 0.386949 -0.040192 0.002690 -0.001793 0.000013 2 C -0.051259 -0.050373 0.399272 -0.051123 -0.055165 0.000024 3 C 0.001153 0.001039 -0.040905 0.395927 0.400198 -0.000006 4 C -0.000008 -0.000034 -0.000009 0.000005 -0.000006 0.400201 5 C 0.002645 0.002737 0.000228 0.000013 0.000024 -0.055166 6 C -0.038784 -0.045232 0.000000 -0.000067 0.000012 -0.001794 7 H 0.491303 -0.024109 0.002230 0.000067 0.002465 -0.000005 8 H -0.024109 0.508848 -0.000632 -0.000069 0.000068 -0.000001 9 H 0.002230 -0.000632 0.460051 -0.002062 0.002322 0.000001 10 H 0.000067 -0.000069 -0.002062 0.467957 -0.021776 0.000000 11 H 0.002465 0.000068 0.002322 -0.021776 0.470793 0.000000 12 H -0.000005 -0.000001 0.000001 0.000000 0.000000 0.470774 13 H 0.000001 0.000001 -0.000002 0.000000 0.000000 -0.021775 14 H -0.000007 0.000061 0.001097 -0.000002 0.000001 0.002321 15 H 0.001905 -0.003614 0.000060 0.000001 -0.000001 0.000068 16 H -0.004437 0.001911 -0.000007 0.000001 -0.000005 0.002467 13 14 15 16 1 C -0.000067 0.000005 -0.045229 -0.038793 2 C 0.000014 0.000220 0.002744 0.002640 3 C 0.000005 -0.000010 -0.000034 -0.000007 4 C 0.395921 -0.040897 0.001035 0.001155 5 C -0.051121 0.399266 -0.050370 -0.051281 6 C 0.002690 -0.040184 0.386933 0.394195 7 H 0.000001 -0.000007 0.001905 -0.004437 8 H 0.000001 0.000061 -0.003614 0.001911 9 H -0.000002 0.001097 0.000060 -0.000007 10 H 0.000000 -0.000002 0.000001 0.000001 11 H 0.000000 0.000001 -0.000001 -0.000005 12 H -0.021775 0.002321 0.000068 0.002467 13 H 0.467961 -0.002060 -0.000069 0.000068 14 H -0.002060 0.460047 -0.000629 0.002230 15 H -0.000069 -0.000629 0.508839 -0.024108 16 H 0.000068 0.002230 -0.024108 0.491326 Mulliken atomic charges: 1 1 C -0.455674 2 C -0.203602 3 C -0.415698 4 C -0.415667 5 C -0.203667 6 C -0.455613 7 H 0.222654 8 H 0.222449 9 H 0.218549 10 H 0.208439 11 H 0.202864 12 H 0.202879 13 H 0.208436 14 H 0.218541 15 H 0.222468 16 H 0.222642 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010571 2 C 0.014947 3 C -0.004395 4 C -0.004352 5 C 0.014874 6 C -0.010503 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 732.4989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.3530 Z= 0.0889 Tot= 0.3640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5772 YY= -38.2602 ZZ= -36.4824 XY= 0.0013 XZ= -0.0033 YZ= -0.5806 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8039 YY= 0.5130 ZZ= 2.2909 XY= 0.0013 XZ= -0.0033 YZ= -0.5806 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= 0.2923 ZZZ= -0.5614 XYY= 0.0000 XXY= -7.5703 XXZ= -4.6575 XZZ= -0.0030 YZZ= -0.2606 YYZ= 1.9913 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -701.0198 YYYY= -256.7995 ZZZZ= -92.0804 XXXY= 0.0171 XXXZ= -0.0409 YYYX= -0.0113 YYYZ= -0.7004 ZZZX= -0.0052 ZZZY= -2.0954 XXYY= -137.0084 XXZZ= -118.7124 YYZZ= -59.5446 XXYZ= -0.4849 YYXZ= -0.0008 ZZXY= 0.0104 N-N= 2.186512815570D+02 E-N=-9.755581378086D+02 KE= 2.312655876046D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008307 -0.000003577 0.000001907 2 6 0.000000955 0.000011359 0.000001527 3 6 -0.000014307 -0.000009863 0.000020951 4 6 0.000005399 -0.000011390 -0.000019772 5 6 -0.000000834 -0.000000318 -0.000007182 6 6 -0.000008110 0.000012997 0.000001436 7 1 0.000002722 -0.000003040 0.000000417 8 1 0.000002600 0.000001638 -0.000001795 9 1 -0.000000007 0.000003019 -0.000001413 10 1 0.000001520 0.000001558 0.000003252 11 1 0.000003087 -0.000004520 0.000002640 12 1 0.000001363 -0.000001075 -0.000001806 13 1 -0.000000272 -0.000002303 -0.000001972 14 1 -0.000001549 0.000000078 -0.000000540 15 1 -0.000002669 0.000003404 0.000000230 16 1 0.000001796 0.000002035 0.000002120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020951 RMS 0.000006356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027821 RMS 0.000004922 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. Eigenvalues --- 0.00362 0.01233 0.01393 0.01918 0.02012 Eigenvalues --- 0.02809 0.02939 0.03770 0.03789 0.03958 Eigenvalues --- 0.04165 0.05299 0.05337 0.06387 0.07389 Eigenvalues --- 0.09649 0.09676 0.09999 0.10882 0.11371 Eigenvalues --- 0.11658 0.13253 0.13280 0.15983 0.15997 Eigenvalues --- 0.16129 0.19406 0.24969 0.29445 0.30935 Eigenvalues --- 0.35357 0.35358 0.35614 0.35615 0.36532 Eigenvalues --- 0.36533 0.36661 0.36662 0.36810 0.36811 Eigenvalues --- 0.60503 0.608511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.21594270D-07 EMin= 3.61966733D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057312 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85420 -0.00001 0.00000 0.00002 0.00002 2.85422 R2 2.97915 0.00000 0.00000 0.00007 0.00007 2.97922 R3 2.04689 0.00000 0.00000 -0.00001 -0.00001 2.04688 R4 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05098 R5 2.48643 -0.00001 0.00000 0.00000 0.00000 2.48643 R6 2.03256 0.00000 0.00000 0.00000 0.00000 2.03256 R7 8.19913 0.00003 0.00000 0.00184 0.00184 8.20098 R8 2.02832 0.00000 0.00000 0.00001 0.00001 2.02833 R9 2.03060 0.00000 0.00000 -0.00001 -0.00001 2.03059 R10 2.48644 -0.00001 0.00000 0.00000 0.00000 2.48644 R11 2.03059 0.00000 0.00000 0.00000 0.00000 2.03059 R12 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 R13 2.85420 0.00000 0.00000 0.00000 0.00000 2.85420 R14 2.03257 0.00000 0.00000 0.00000 0.00000 2.03257 R15 2.05099 0.00000 0.00000 -0.00001 -0.00001 2.05098 R16 2.04689 0.00000 0.00000 0.00000 0.00000 2.04688 A1 2.00241 0.00001 0.00000 0.00021 0.00021 2.00263 A2 1.89870 -0.00001 0.00000 -0.00008 -0.00008 1.89861 A3 1.89649 0.00000 0.00000 -0.00002 -0.00002 1.89647 A4 1.89692 0.00000 0.00000 -0.00006 -0.00006 1.89686 A5 1.89712 0.00000 0.00000 -0.00003 -0.00003 1.89709 A6 1.86769 0.00000 0.00000 -0.00003 -0.00003 1.86766 A7 2.17183 0.00000 0.00000 -0.00006 -0.00006 2.17177 A8 2.02662 0.00000 0.00000 0.00004 0.00004 2.02666 A9 2.08459 0.00000 0.00000 0.00002 0.00002 2.08461 A10 0.96472 -0.00001 0.00000 -0.00025 -0.00025 0.96447 A11 2.12646 0.00000 0.00000 0.00001 0.00001 2.12646 A12 2.12662 0.00000 0.00000 -0.00003 -0.00003 2.12659 A13 1.99209 0.00000 0.00000 0.00003 0.00003 1.99212 A14 1.76133 0.00000 0.00000 0.00011 0.00011 1.76144 A15 2.03010 0.00000 0.00000 0.00002 0.00002 2.03013 A16 0.96521 0.00000 0.00000 -0.00016 -0.00016 0.96505 A17 1.76026 0.00000 0.00000 -0.00002 -0.00002 1.76024 A18 1.99278 0.00001 0.00000 0.00012 0.00012 1.99290 A19 2.12659 0.00000 0.00000 0.00001 0.00001 2.12660 A20 2.12649 0.00000 0.00000 -0.00003 -0.00003 2.12646 A21 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 A22 2.17166 0.00000 0.00000 0.00003 0.00003 2.17169 A23 2.08465 0.00000 0.00000 -0.00001 -0.00001 2.08464 A24 2.02673 0.00000 0.00000 -0.00001 -0.00001 2.02672 A25 2.00248 0.00000 0.00000 0.00014 0.00014 2.00262 A26 1.89707 0.00000 0.00000 -0.00008 -0.00008 1.89698 A27 1.89695 0.00000 0.00000 0.00002 0.00002 1.89696 A28 1.89657 0.00000 0.00000 -0.00008 -0.00008 1.89649 A29 1.89857 0.00000 0.00000 0.00002 0.00002 1.89859 A30 1.86770 0.00000 0.00000 -0.00002 -0.00002 1.86768 D1 2.03078 0.00000 0.00000 -0.00032 -0.00032 2.03045 D2 -1.12924 0.00000 0.00000 -0.00028 -0.00028 -1.12952 D3 -0.09774 0.00000 0.00000 -0.00032 -0.00032 -0.09806 D4 3.02542 0.00000 0.00000 -0.00028 -0.00028 3.02515 D5 -2.12531 0.00000 0.00000 -0.00022 -0.00022 -2.12553 D6 0.99786 0.00000 0.00000 -0.00018 -0.00018 0.99768 D7 0.00175 0.00001 0.00000 0.00106 0.00106 0.00281 D8 2.12862 0.00000 0.00000 0.00099 0.00099 2.12961 D9 -2.12763 0.00000 0.00000 0.00093 0.00093 -2.12670 D10 2.13123 0.00001 0.00000 0.00105 0.00105 2.13228 D11 -2.02509 0.00000 0.00000 0.00098 0.00098 -2.02411 D12 0.00185 0.00000 0.00000 0.00092 0.00092 0.00277 D13 -2.12502 0.00001 0.00000 0.00096 0.00096 -2.12406 D14 0.00185 0.00000 0.00000 0.00089 0.00089 0.00275 D15 2.02879 0.00000 0.00000 0.00083 0.00083 2.02962 D16 -1.42871 0.00000 0.00000 -0.00009 -0.00009 -1.42879 D17 3.12773 0.00000 0.00000 0.00001 0.00001 3.12774 D18 -0.01784 0.00000 0.00000 -0.00009 -0.00009 -0.01793 D19 1.73189 0.00000 0.00000 -0.00013 -0.00013 1.73176 D20 0.00513 0.00000 0.00000 -0.00003 -0.00003 0.00510 D21 -3.14044 0.00000 0.00000 -0.00013 -0.00013 -3.14057 D22 0.00057 0.00001 0.00000 0.00049 0.00049 0.00106 D23 2.11899 0.00000 0.00000 0.00055 0.00055 2.11954 D24 -1.97356 0.00001 0.00000 0.00062 0.00062 -1.97294 D25 1.97496 0.00000 0.00000 0.00043 0.00043 1.97539 D26 -2.18981 0.00000 0.00000 0.00049 0.00049 -2.18931 D27 0.00082 0.00000 0.00000 0.00056 0.00056 0.00139 D28 -2.11724 0.00000 0.00000 0.00055 0.00055 -2.11668 D29 0.00118 0.00000 0.00000 0.00061 0.00061 0.00180 D30 2.19181 0.00000 0.00000 0.00068 0.00068 2.19250 D31 1.42758 -0.00001 0.00000 -0.00034 -0.00034 1.42725 D32 -1.73304 -0.00001 0.00000 -0.00022 -0.00022 -1.73326 D33 0.01786 0.00000 0.00000 -0.00017 -0.00017 0.01769 D34 3.14043 0.00000 0.00000 -0.00006 -0.00006 3.14036 D35 -3.12771 0.00000 0.00000 -0.00024 -0.00024 -3.12795 D36 -0.00514 0.00000 0.00000 -0.00013 -0.00013 -0.00527 D37 -2.03173 -0.00001 0.00000 -0.00064 -0.00064 -2.03237 D38 2.12432 0.00000 0.00000 -0.00057 -0.00057 2.12375 D39 0.09677 0.00000 0.00000 -0.00051 -0.00051 0.09626 D40 1.12832 -0.00001 0.00000 -0.00075 -0.00075 1.12757 D41 -0.99882 0.00000 0.00000 -0.00068 -0.00068 -0.99950 D42 -3.02637 0.00000 0.00000 -0.00062 -0.00062 -3.02699 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001779 0.001800 YES RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-6.080907D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5104 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5765 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0832 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0853 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3158 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0756 -DE/DX = 0.0 ! ! R7 R(3,4) 4.3388 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0733 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0745 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3158 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0745 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0733 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5104 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0756 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0853 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.7298 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.7873 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.6607 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.6856 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.6967 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.0109 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.4364 -DE/DX = 0.0 ! ! A8 A(1,2,9) 116.117 -DE/DX = 0.0 ! ! A9 A(3,2,9) 119.4382 -DE/DX = 0.0 ! ! A10 A(2,3,4) 55.2746 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.837 -DE/DX = 0.0 ! ! A12 A(2,3,11) 121.8462 -DE/DX = 0.0 ! ! A13 A(4,3,10) 114.1385 -DE/DX = 0.0 ! ! A14 A(4,3,11) 100.9166 -DE/DX = 0.0 ! ! A15 A(10,3,11) 116.3164 -DE/DX = 0.0 ! ! A16 A(3,4,5) 55.3026 -DE/DX = 0.0 ! ! A17 A(3,4,12) 100.8553 -DE/DX = 0.0 ! ! A18 A(3,4,13) 114.1779 -DE/DX = 0.0 ! ! A19 A(5,4,12) 121.8445 -DE/DX = 0.0 ! ! A20 A(5,4,13) 121.8389 -DE/DX = 0.0 ! ! A21 A(12,4,13) 116.3162 -DE/DX = 0.0 ! ! A22 A(4,5,6) 124.4269 -DE/DX = 0.0 ! ! A23 A(4,5,14) 119.4416 -DE/DX = 0.0 ! ! A24 A(6,5,14) 116.1232 -DE/DX = 0.0 ! ! A25 A(1,6,5) 114.7334 -DE/DX = 0.0 ! ! A26 A(1,6,15) 108.6939 -DE/DX = 0.0 ! ! A27 A(1,6,16) 108.6872 -DE/DX = 0.0 ! ! A28 A(5,6,15) 108.6652 -DE/DX = 0.0 ! ! A29 A(5,6,16) 108.7799 -DE/DX = 0.0 ! ! A30 A(15,6,16) 107.0113 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 116.3548 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -64.7009 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -5.6002 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 173.344 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -121.7711 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 57.1732 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.1 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 121.9607 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -121.9043 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 122.1103 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) -116.029 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 0.106 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -121.7544 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 0.1062 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 116.2412 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -81.8588 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 179.2055 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) -1.0224 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 99.2297 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) 0.294 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) -179.9339 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0328 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 121.4093 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -113.0768 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 113.1569 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) -125.4666 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0473 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -121.3087 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0678 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) 125.5817 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 81.7944 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -99.2956 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) 1.0233 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 179.9333 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) -179.2045 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) -0.2945 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -116.4093 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 121.7145 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 5.5447 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 64.648 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) -57.2283 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) -173.3981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693313 -0.871702 0.788326 2 6 0 0.441283 -0.100392 1.419997 3 6 0 0.286865 0.969979 2.169459 4 6 0 0.287517 0.969855 -2.169335 5 6 0 0.441148 -0.100927 -1.420290 6 6 0 -0.694118 -0.870888 -0.788171 7 1 0 -1.632222 -0.458427 1.136039 8 1 0 -0.650576 -1.899059 1.135688 9 1 0 1.430640 -0.483213 1.242506 10 1 0 1.123487 1.479255 2.608506 11 1 0 -0.683395 1.384586 2.372799 12 1 0 -0.682386 1.385682 -2.371860 13 1 0 1.124436 1.478262 -2.608834 14 1 0 1.430140 -0.485063 -1.243572 15 1 0 -0.653639 -1.897981 -1.136585 16 1 0 -1.632604 -0.455522 -1.134525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510375 0.000000 3 C 2.502012 1.315763 0.000000 4 C 3.619547 3.748649 4.338793 0.000000 5 C 2.599823 2.840287 3.749258 1.315768 0.000000 6 C 1.576498 2.599769 3.619211 2.501910 1.510378 7 H 1.083167 2.123263 2.605993 4.080549 3.310813 8 H 1.085333 2.123250 3.190432 4.475920 3.310311 9 H 2.206441 1.075585 2.068630 3.880566 2.866307 10 H 3.484367 2.091230 1.073341 4.877099 4.381069 11 H 2.757079 2.092341 1.074547 4.663223 4.225975 12 H 3.883642 4.224834 4.662170 1.074542 2.092324 13 H 4.513008 4.380677 4.877700 1.073346 2.091258 14 H 2.964313 2.867125 3.882396 2.068673 1.075590 15 H 2.181767 3.311538 4.476568 3.190115 2.123311 16 H 2.180098 3.309487 4.078323 2.605647 2.123169 6 7 8 9 10 6 C 0.000000 7 H 2.180079 0.000000 8 H 2.181803 1.743287 0.000000 9 H 2.964546 3.064813 2.519422 0.000000 10 H 4.512679 3.676507 4.090171 2.410723 0.000000 11 H 3.883169 2.413824 3.509109 3.038977 1.824649 12 H 2.756867 4.075326 4.805562 4.584898 5.298488 13 H 3.484316 5.037262 5.345878 4.332894 5.217341 14 H 2.206518 3.878314 3.462606 2.486078 4.334869 15 H 1.085335 2.862649 2.272275 3.464947 5.346925 16 H 1.083165 2.270565 2.863921 3.877436 5.034847 11 12 13 14 15 11 H 0.000000 12 H 4.744659 0.000000 13 H 5.300349 1.824646 0.000000 14 H 4.587020 3.038994 2.410817 0.000000 15 H 4.805404 3.508443 4.089999 2.519904 0.000000 16 H 4.072875 2.413285 3.676191 3.064827 1.743292 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788377 1.101883 -0.122300 2 6 0 1.419951 -0.151390 0.435962 3 6 0 2.169443 -0.979952 -0.259006 4 6 0 -2.169351 -0.980025 -0.258767 5 6 0 -1.420335 -0.150756 0.435880 6 6 0 -0.788120 1.101674 -0.123551 7 1 0 1.136184 1.245096 -1.138061 8 1 0 1.135720 1.952662 0.455174 9 1 0 1.242361 -0.347068 1.478581 10 1 0 2.608418 -1.853531 0.183962 11 1 0 2.372880 -0.821353 -1.302131 12 1 0 -2.371778 -0.822636 -1.302267 13 1 0 -2.608922 -1.852989 0.184835 14 1 0 -1.243716 -0.345138 1.478912 15 1 0 -1.136552 1.953445 0.451804 16 1 0 -1.134380 1.242913 -1.140115 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6457959 2.2255081 1.7939576 1|1|UNPC-CH-LAPTOP-09|FOpt|RHF|3-21G|C6H10|NM607|13-Dec-2009|0||# opt hf/3-21g geom=connectivity||boat IRC50 with force constants optimizati on||0,1|C,-0.69331326,-0.8717019,0.78832641|C,0.44128262,-0.10039208,1 .41999666|C,0.28686547,0.96997886,2.1694586|C,0.28751678,0.96985506,-2 .16933465|C,0.44114793,-0.1009273,-1.42028981|C,-0.6941176,-0.87088753 ,-0.78817079|H,-1.63222237,-0.45842717,1.1360386|H,-0.65057583,-1.8990 5891,1.13568768|H,1.43064027,-0.4832134,1.24250575|H,1.12348673,1.4792 5513,2.60850637|H,-0.68339507,1.38458581,2.37279879|H,-0.6823859,1.385 68179,-2.3718598|H,1.12443624,1.47826194,-2.60883438|H,1.43013972,-0.4 8506273,-1.24357199|H,-0.65363866,-1.89798134,-1.13658452|H,-1.6326040 4,-0.45552211,-1.13452476||Version=IA32W-G09RevA.02|State=1-A|HF=-231. 6830252|RMSD=5.858e-009|RMSF=6.356e-006|Dipole=-0.0434073,-0.1364795,- 0.000107|Quadrupole=1.7230475,0.3615871,-2.0846346,-0.3996449,-0.00223 43,0.0003838|PG=C01 [X(C6H10)]||@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 13 12:09:06 2009.