Entering Link 1 = C:\G09W\l1.exe PID= 3816. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\CHAIR_TS_3RD_OPT5.chk -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=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; 1/5=1,18=20/3(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; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97677 1.20633 -0.25731 C -1.41284 0.0004 0.2773 H -1.30149 2.12588 0.19742 H -0.82183 1.27778 -1.31788 H -1.80336 0.00104 1.27979 C -0.97712 -1.20615 -0.25611 H -0.82286 -1.27939 -1.31666 H -1.30097 -2.12524 0.20025 C 0.9771 1.20608 0.25729 C 1.41285 0.00002 -0.27729 H 1.30218 2.12553 -0.19737 H 0.82215 1.27753 1.31787 H 1.80335 0.00048 -1.27979 C 0.97678 -1.20641 0.25613 H 0.82257 -1.27965 1.31668 H 1.30026 -2.12558 -0.20034 The following ModRedundant input section has been read: B 6 14 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 estimate D2E/DX2 ! ! R2 R(1,3) 1.076 estimate D2E/DX2 ! ! R3 R(1,4) 1.0742 estimate D2E/DX2 ! ! R4 R(1,9) 2.0205 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,11) 2.4581 estimate D2E/DX2 ! ! R6 R(1,12) 2.3921 estimate D2E/DX2 ! ! R7 R(2,5) 1.0759 estimate D2E/DX2 ! ! R8 R(2,6) 1.3893 estimate D2E/DX2 ! ! R9 R(3,9) 2.458 estimate D2E/DX2 ! ! R10 R(4,9) 2.3922 estimate D2E/DX2 ! ! R11 R(6,7) 1.0742 estimate D2E/DX2 ! ! R12 R(6,8) 1.076 estimate D2E/DX2 ! ! R13 R(6,14) 2.0199 calc D2E/DXDY, step= 0.0026 ! ! R14 R(6,15) 2.3912 estimate D2E/DX2 ! ! R15 R(6,16) 2.4566 estimate D2E/DX2 ! ! R16 R(7,14) 2.3912 estimate D2E/DX2 ! ! R17 R(8,14) 2.4567 estimate D2E/DX2 ! ! R18 R(9,10) 1.3893 estimate D2E/DX2 ! ! R19 R(9,11) 1.076 estimate D2E/DX2 ! ! R20 R(9,12) 1.0742 estimate D2E/DX2 ! ! R21 R(10,13) 1.0759 estimate D2E/DX2 ! ! R22 R(10,14) 1.3893 estimate D2E/DX2 ! ! R23 R(14,15) 1.0742 estimate D2E/DX2 ! ! R24 R(14,16) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.976 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.8759 estimate D2E/DX2 ! ! A3 A(2,1,9) 101.8534 estimate D2E/DX2 ! ! A4 A(2,1,11) 127.3156 estimate D2E/DX2 ! ! A5 A(2,1,12) 90.4865 estimate D2E/DX2 ! ! A6 A(3,1,4) 113.824 estimate D2E/DX2 ! ! A7 A(3,1,11) 87.1289 estimate D2E/DX2 ! ! A8 A(3,1,12) 85.597 estimate D2E/DX2 ! ! A9 A(4,1,11) 82.2692 estimate D2E/DX2 ! ! A10 A(4,1,12) 122.6617 estimate D2E/DX2 ! ! A11 A(11,1,12) 43.5813 estimate D2E/DX2 ! ! A12 A(1,2,5) 118.1623 estimate D2E/DX2 ! ! A13 A(1,2,6) 120.507 estimate D2E/DX2 ! ! A14 A(5,2,6) 118.171 estimate D2E/DX2 ! ! A15 A(2,6,7) 118.9018 estimate D2E/DX2 ! ! A16 A(2,6,8) 118.9836 estimate D2E/DX2 ! ! A17 A(2,6,14) 101.8954 estimate D2E/DX2 ! ! A18 A(2,6,15) 90.585 estimate D2E/DX2 ! ! A19 A(2,6,16) 127.3779 estimate D2E/DX2 ! ! A20 A(7,6,8) 113.8095 estimate D2E/DX2 ! ! A21 A(7,6,15) 122.6292 estimate D2E/DX2 ! ! A22 A(7,6,16) 82.1703 estimate D2E/DX2 ! ! A23 A(8,6,15) 85.4865 estimate D2E/DX2 ! ! A24 A(8,6,16) 87.1172 estimate D2E/DX2 ! ! A25 A(15,6,16) 43.6019 estimate D2E/DX2 ! ! A26 A(1,9,10) 101.8531 estimate D2E/DX2 ! ! A27 A(3,9,4) 43.5821 estimate D2E/DX2 ! ! A28 A(3,9,10) 127.317 estimate D2E/DX2 ! ! A29 A(3,9,11) 87.1346 estimate D2E/DX2 ! ! A30 A(3,9,12) 82.2665 estimate D2E/DX2 ! ! A31 A(4,9,10) 90.4878 estimate D2E/DX2 ! ! A32 A(4,9,11) 85.6037 estimate D2E/DX2 ! ! A33 A(4,9,12) 122.659 estimate D2E/DX2 ! ! A34 A(10,9,11) 118.976 estimate D2E/DX2 ! ! A35 A(10,9,12) 118.8735 estimate D2E/DX2 ! ! A36 A(11,9,12) 113.8238 estimate D2E/DX2 ! ! A37 A(9,10,13) 118.164 estimate D2E/DX2 ! ! A38 A(9,10,14) 120.5071 estimate D2E/DX2 ! ! A39 A(13,10,14) 118.1685 estimate D2E/DX2 ! ! A40 A(6,14,10) 101.8961 estimate D2E/DX2 ! ! A41 A(7,14,8) 43.6007 estimate D2E/DX2 ! ! A42 A(7,14,10) 90.584 estimate D2E/DX2 ! ! A43 A(7,14,15) 122.6337 estimate D2E/DX2 ! ! A44 A(7,14,16) 85.4779 estimate D2E/DX2 ! ! A45 A(8,14,10) 127.3766 estimate D2E/DX2 ! ! A46 A(8,14,15) 82.1753 estimate D2E/DX2 ! ! A47 A(8,14,16) 87.1108 estimate D2E/DX2 ! ! A48 A(10,14,15) 118.9035 estimate D2E/DX2 ! ! A49 A(10,14,16) 118.9821 estimate D2E/DX2 ! ! A50 A(15,14,16) 113.8116 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -18.2475 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -177.7971 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -164.6219 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 35.8285 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 91.1119 estimate D2E/DX2 ! ! D6 D(9,1,2,6) -68.4377 estimate D2E/DX2 ! ! D7 D(11,1,2,5) 92.2459 estimate D2E/DX2 ! ! D8 D(11,1,2,6) -67.3036 estimate D2E/DX2 ! ! D9 D(12,1,2,5) 66.9882 estimate D2E/DX2 ! ! D10 D(12,1,2,6) -92.5614 estimate D2E/DX2 ! ! D11 D(2,1,9,10) 55.0138 estimate D2E/DX2 ! ! D12 D(1,2,6,7) -35.8794 estimate D2E/DX2 ! ! D13 D(1,2,6,8) 177.716 estimate D2E/DX2 ! ! D14 D(1,2,6,14) 68.385 estimate D2E/DX2 ! ! D15 D(1,2,6,15) 92.5523 estimate D2E/DX2 ! ! D16 D(1,2,6,16) 67.1782 estimate D2E/DX2 ! ! D17 D(5,2,6,7) 164.5728 estimate D2E/DX2 ! ! D18 D(5,2,6,8) 18.1682 estimate D2E/DX2 ! ! D19 D(5,2,6,14) -91.1628 estimate D2E/DX2 ! ! D20 D(5,2,6,15) -66.9955 estimate D2E/DX2 ! ! D21 D(5,2,6,16) -92.3696 estimate D2E/DX2 ! ! D22 D(2,6,14,10) -54.8846 estimate D2E/DX2 ! ! D23 D(1,9,10,13) 91.1105 estimate D2E/DX2 ! ! D24 D(1,9,10,14) -68.4366 estimate D2E/DX2 ! ! D25 D(3,9,10,13) 92.2461 estimate D2E/DX2 ! ! D26 D(3,9,10,14) -67.3011 estimate D2E/DX2 ! ! D27 D(4,9,10,13) 66.9867 estimate D2E/DX2 ! ! D28 D(4,9,10,14) -92.5604 estimate D2E/DX2 ! ! D29 D(11,9,10,13) -18.2573 estimate D2E/DX2 ! ! D30 D(11,9,10,14) -177.8045 estimate D2E/DX2 ! ! D31 D(12,9,10,13) -164.6269 estimate D2E/DX2 ! ! D32 D(12,9,10,14) 35.826 estimate D2E/DX2 ! ! D33 D(9,10,14,6) 68.3845 estimate D2E/DX2 ! ! D34 D(9,10,14,7) 92.552 estimate D2E/DX2 ! ! D35 D(9,10,14,8) 67.1801 estimate D2E/DX2 ! ! D36 D(9,10,14,15) -35.8852 estimate D2E/DX2 ! ! D37 D(9,10,14,16) 177.7055 estimate D2E/DX2 ! ! D38 D(13,10,14,6) -91.1617 estimate D2E/DX2 ! ! D39 D(13,10,14,7) -66.9942 estimate D2E/DX2 ! ! D40 D(13,10,14,8) -92.3661 estimate D2E/DX2 ! ! D41 D(13,10,14,15) 164.5686 estimate D2E/DX2 ! ! D42 D(13,10,14,16) 18.1592 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976768 1.206333 -0.257311 2 6 0 -1.412841 0.000404 0.277296 3 1 0 -1.301488 2.125881 0.197418 4 1 0 -0.821834 1.277782 -1.317883 5 1 0 -1.803359 0.001036 1.279785 6 6 0 -0.977116 -1.206149 -0.256110 7 1 0 -0.822859 -1.279394 -1.316662 8 1 0 -1.300971 -2.125236 0.200251 9 6 0 0.977103 1.206077 0.257293 10 6 0 1.412846 0.000015 -0.277289 11 1 0 1.302184 2.125529 -0.197373 12 1 0 0.822147 1.277532 1.317865 13 1 0 1.803347 0.000483 -1.279786 14 6 0 0.976777 -1.206410 0.256128 15 1 0 0.822568 -1.279654 1.316683 16 1 0 1.300259 -2.125575 -0.200340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389327 0.000000 3 H 1.076007 2.129890 0.000000 4 H 1.074208 2.127341 1.801521 0.000000 5 H 2.121004 1.075867 2.436875 3.056362 0.000000 6 C 2.412482 1.389298 3.378362 2.705806 2.121072 7 H 2.706428 2.127596 3.757316 2.557176 3.056537 8 H 3.378435 2.129976 4.251118 3.756971 2.436969 9 C 2.020502 2.676916 2.457967 2.392174 3.198216 10 C 2.676912 2.879596 3.480268 2.776566 3.573298 11 H 2.458076 3.480349 2.633433 2.546698 4.042260 12 H 2.392142 2.776511 2.546551 3.106419 2.919619 13 H 3.198213 3.573286 4.042208 2.919678 4.422639 14 C 3.146631 2.677148 4.037091 3.447277 3.199212 15 H 3.448942 2.777756 4.166778 4.023118 2.921818 16 H 4.036051 3.479775 5.000218 4.163535 4.042980 6 7 8 9 10 6 C 0.000000 7 H 1.074212 0.000000 8 H 1.076043 1.801406 0.000000 9 C 3.146647 3.448879 4.036152 0.000000 10 C 2.677162 2.777690 3.479876 1.389329 0.000000 11 H 4.037169 4.166787 5.000352 1.076007 2.129893 12 H 3.447233 4.023015 4.163595 1.074211 2.127320 13 H 3.199195 2.921712 4.043016 2.121025 1.075868 14 C 2.019922 2.391168 2.456725 2.412487 1.389299 15 H 2.391222 3.105147 2.543786 2.706482 2.127611 16 H 2.456602 2.543585 2.631895 3.378426 2.129960 11 12 13 14 15 11 H 0.000000 12 H 1.801522 0.000000 13 H 2.436925 3.056370 0.000000 14 C 3.378368 2.705765 2.121047 0.000000 15 H 3.757349 2.557186 3.056522 1.074208 0.000000 16 H 4.251105 3.756950 2.436888 1.076043 1.801424 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 0.976768 -1.206333 -0.257311 2 6 0 1.412841 -0.000404 0.277296 3 1 0 1.301489 -2.125881 0.197418 4 1 0 0.821834 -1.277782 -1.317883 5 1 0 1.803359 -0.001035 1.279785 6 6 0 0.977116 1.206149 -0.256110 7 1 0 0.822859 1.279394 -1.316662 8 1 0 1.300970 2.125236 0.200251 9 6 0 -0.977103 -1.206077 0.257293 10 6 0 -1.412846 -0.000015 -0.277289 11 1 0 -1.302183 -2.125529 -0.197373 12 1 0 -0.822147 -1.277532 1.317865 13 1 0 -1.803347 -0.000483 -1.279786 14 6 0 -0.976777 1.206410 0.256128 15 1 0 -0.822568 1.279654 1.316683 16 1 0 -1.300260 2.125575 -0.200340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905537 4.0336599 2.4714272 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7567882949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.619321477 A.U. after 11 cycles Convg = 0.3089D-08 -V/T = 2.0017 ********************************************************************** 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 -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10055 -1.03226 -0.95527 -0.87206 Alpha occ. eigenvalues -- -0.76463 -0.74766 -0.65465 -0.63081 -0.60689 Alpha occ. eigenvalues -- -0.57226 -0.52884 -0.50788 -0.50745 -0.50295 Alpha occ. eigenvalues -- -0.47911 -0.33719 -0.28112 Alpha virt. eigenvalues -- 0.14401 0.20682 0.28004 0.28796 0.30965 Alpha virt. eigenvalues -- 0.32788 0.33100 0.34110 0.37749 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38820 0.41874 0.53003 0.53985 Alpha virt. eigenvalues -- 0.57297 0.57359 0.87988 0.88835 0.89383 Alpha virt. eigenvalues -- 0.93595 0.97949 0.98265 1.06942 1.07131 Alpha virt. eigenvalues -- 1.07500 1.09166 1.12105 1.14714 1.20022 Alpha virt. eigenvalues -- 1.26129 1.28949 1.29565 1.31541 1.33168 Alpha virt. eigenvalues -- 1.34296 1.38367 1.40641 1.41954 1.43376 Alpha virt. eigenvalues -- 1.45944 1.48824 1.61256 1.62708 1.67706 Alpha virt. eigenvalues -- 1.77695 1.95862 2.00064 2.28265 2.30767 Alpha virt. eigenvalues -- 2.75365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373155 0.438452 0.387653 0.397034 -0.042460 -0.112797 2 C 0.438452 5.303421 -0.044517 -0.049705 0.407702 0.438402 3 H 0.387653 -0.044517 0.471769 -0.024071 -0.002385 0.003389 4 H 0.397034 -0.049705 -0.024071 0.474411 0.002278 0.000550 5 H -0.042460 0.407702 -0.002385 0.002278 0.468949 -0.042447 6 C -0.112797 0.438402 0.003389 0.000550 -0.042447 5.373446 7 H 0.000546 -0.049642 -0.000042 0.001852 0.002275 0.397039 8 H 0.003389 -0.044510 -0.000062 -0.000042 -0.002385 0.387638 9 C 0.093360 -0.055787 -0.010526 -0.021007 0.000214 -0.018449 10 C -0.055789 -0.052616 0.001079 -0.006381 0.000011 -0.055782 11 H -0.010523 0.001079 -0.000289 -0.000562 -0.000016 0.000187 12 H -0.021011 -0.006381 -0.000562 0.000961 0.000402 0.000462 13 H 0.000214 0.000011 -0.000016 0.000402 0.000004 0.000224 14 C -0.018452 -0.055785 0.000187 0.000462 0.000224 0.093291 15 H 0.000460 -0.006370 -0.000011 -0.000005 0.000400 -0.021055 16 H 0.000187 0.001085 0.000000 -0.000011 -0.000017 -0.010574 7 8 9 10 11 12 1 C 0.000546 0.003389 0.093360 -0.055789 -0.010523 -0.021011 2 C -0.049642 -0.044510 -0.055787 -0.052616 0.001079 -0.006381 3 H -0.000042 -0.000062 -0.010526 0.001079 -0.000289 -0.000562 4 H 0.001852 -0.000042 -0.021007 -0.006381 -0.000562 0.000961 5 H 0.002275 -0.002385 0.000214 0.000011 -0.000016 0.000402 6 C 0.397039 0.387638 -0.018449 -0.055782 0.000187 0.000462 7 H 0.474362 -0.024088 0.000460 -0.006371 -0.000011 -0.000005 8 H -0.024088 0.471848 0.000187 0.001085 0.000000 -0.000011 9 C 0.000460 0.000187 5.373151 0.438444 0.387654 0.397033 10 C -0.006371 0.001085 0.438444 5.303423 -0.044515 -0.049710 11 H -0.000011 0.000000 0.387654 -0.044515 0.471766 -0.024071 12 H -0.000005 -0.000011 0.397033 -0.049710 -0.024071 0.474420 13 H 0.000400 -0.000017 -0.042458 0.407703 -0.002385 0.002278 14 C -0.021060 -0.010570 -0.112796 0.438408 0.003389 0.000550 15 H 0.000964 -0.000571 0.000545 -0.049638 -0.000042 0.001852 16 H -0.000571 -0.000291 0.003389 -0.044515 -0.000062 -0.000042 13 14 15 16 1 C 0.000214 -0.018452 0.000460 0.000187 2 C 0.000011 -0.055785 -0.006370 0.001085 3 H -0.000016 0.000187 -0.000011 0.000000 4 H 0.000402 0.000462 -0.000005 -0.000011 5 H 0.000004 0.000224 0.000400 -0.000017 6 C 0.000224 0.093291 -0.021055 -0.010574 7 H 0.000400 -0.021060 0.000964 -0.000571 8 H -0.000017 -0.010570 -0.000571 -0.000291 9 C -0.042458 -0.112796 0.000545 0.003389 10 C 0.407703 0.438408 -0.049638 -0.044515 11 H -0.002385 0.003389 -0.000042 -0.000062 12 H 0.002278 0.000550 0.001852 -0.000042 13 H 0.468954 -0.042452 0.002275 -0.002386 14 C -0.042452 5.373455 0.397039 0.387636 15 H 0.002275 0.397039 0.474351 -0.024085 16 H -0.002386 0.387636 -0.024085 0.471852 Mulliken atomic charges: 1 1 C -0.433417 2 C -0.224838 3 H 0.218404 4 H 0.223833 5 H 0.207251 6 C -0.433523 7 H 0.223892 8 H 0.218401 9 C -0.433414 10 C -0.224836 11 H 0.218402 12 H 0.223832 13 H 0.207248 14 C -0.433527 15 H 0.223891 16 H 0.218403 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008820 2 C -0.017588 6 C 0.008769 9 C 0.008819 10 C -0.017589 14 C 0.008768 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3828 YY= -35.6431 ZZ= -36.8767 XY= 0.0016 XZ= 2.0272 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4153 YY= 3.3244 ZZ= 2.0909 XY= 0.0016 XZ= 2.0272 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 0.0002 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0168 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0061 YYZ= -0.0002 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7254 YYYY= -308.2913 ZZZZ= -86.4793 XXXY= 0.0112 XXXZ= 13.2189 YYYX= 0.0053 YYYZ= -0.0027 ZZZX= 2.6615 ZZZY= -0.0002 XXYY= -111.4785 XXZZ= -73.4845 YYZZ= -68.8210 XXYZ= -0.0008 YYXZ= 4.0322 ZZXY= -0.0005 N-N= 2.317567882949D+02 E-N=-1.001853552164D+03 KE= 2.312266609162D+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 -0.000097785 -0.000035889 -0.000019968 2 6 0.000284302 0.000046800 0.000071557 3 1 0.000093391 0.000029135 -0.000001980 4 1 -0.000028059 0.000006087 -0.000027652 5 1 -0.000110378 -0.000009576 -0.000040398 6 6 -0.000012343 -0.000086085 -0.000040913 7 1 -0.000071805 0.000047737 -0.000036257 8 1 0.000024009 0.000009909 -0.000025930 9 6 0.000106980 -0.000046810 0.000027633 10 6 -0.000288076 0.000041367 -0.000074197 11 1 -0.000102032 0.000029809 -0.000001773 12 1 0.000029865 0.000008540 0.000025953 13 1 0.000110826 -0.000004066 0.000041173 14 6 0.000007659 -0.000092924 0.000031454 15 1 0.000068562 0.000047051 0.000037660 16 1 -0.000015116 0.000008915 0.000033639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288076 RMS 0.000078367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047845 RMS 0.000021899 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00016467 RMS(Int)= 0.00038054 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00038054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976334 1.206348 -0.257255 2 6 0 -1.412550 0.000388 0.277275 3 1 0 -1.301456 2.125969 0.197571 4 1 0 -0.821715 1.277826 -1.317988 5 1 0 -1.803087 0.001074 1.279757 6 6 0 -0.977043 -1.206188 -0.256145 7 1 0 -0.822801 -1.279473 -1.316711 8 1 0 -1.301009 -2.125287 0.200191 9 6 0 0.976669 1.206092 0.257237 10 6 0 1.412555 -0.000001 -0.277268 11 1 0 1.302152 2.125617 -0.197526 12 1 0 0.822028 1.277576 1.317970 13 1 0 1.803075 0.000521 -1.279758 14 6 0 0.976704 -1.206449 0.256163 15 1 0 0.822510 -1.279733 1.316732 16 1 0 1.300297 -2.125626 -0.200280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389369 0.000000 3 H 1.076232 2.129974 0.000000 4 H 1.074323 2.127393 1.801782 0.000000 5 H 2.120994 1.075867 2.436789 3.056381 0.000000 6 C 2.412536 1.389255 3.378516 2.705913 2.121043 7 H 2.706534 2.127590 3.757552 2.557300 3.056535 8 H 3.378530 2.129995 4.251257 3.757097 2.436997 9 C 2.019634 2.676283 2.457557 2.391791 3.197602 10 C 2.676279 2.879017 3.480098 2.776311 3.572770 11 H 2.457666 3.480179 2.633416 2.546565 4.042099 12 H 2.391759 2.776255 2.546418 3.106471 2.919272 13 H 3.197600 3.572758 4.042047 2.919331 4.422163 14 C 3.146354 2.676833 4.037134 3.447301 3.198920 15 H 3.448750 2.777531 4.166841 4.023224 2.921574 16 H 4.035883 3.479589 5.000347 4.163616 4.042816 6 7 8 9 10 6 C 0.000000 7 H 1.074225 0.000000 8 H 1.076077 1.801409 0.000000 9 C 3.146370 3.448687 4.035983 0.000000 10 C 2.676847 2.777465 3.479690 1.389372 0.000000 11 H 4.037213 4.166850 5.000482 1.076232 2.129976 12 H 3.447256 4.023122 4.163676 1.074326 2.127372 13 H 3.198903 2.921468 4.042852 2.121015 1.075868 14 C 2.019798 2.391126 2.456700 2.412541 1.389256 15 H 2.391180 3.105168 2.543808 2.706588 2.127605 16 H 2.456576 2.543608 2.631953 3.378521 2.129980 11 12 13 14 15 11 H 0.000000 12 H 1.801783 0.000000 13 H 2.436839 3.056389 0.000000 14 C 3.378522 2.705871 2.121018 0.000000 15 H 3.757585 2.557310 3.056520 1.074221 0.000000 16 H 4.251245 3.757075 2.436916 1.076077 1.801427 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 0.976333 -1.206357 -0.257255 2 6 0 1.412550 -0.000398 0.277275 3 1 0 1.301455 -2.125979 0.197571 4 1 0 0.821714 -1.277836 -1.317988 5 1 0 1.803087 -0.001084 1.279757 6 6 0 0.977044 1.206179 -0.256145 7 1 0 0.822802 1.279464 -1.316711 8 1 0 1.301011 2.125278 0.200191 9 6 0 -0.976670 -1.206100 0.257237 10 6 0 -1.412555 -0.000007 -0.277268 11 1 0 -1.302154 -2.125624 -0.197526 12 1 0 -0.822029 -1.277584 1.317970 13 1 0 -1.803075 -0.000528 -1.279758 14 6 0 -0.976703 1.206441 0.256163 15 1 0 -0.822509 1.279725 1.316732 16 1 0 -1.300296 2.125619 -0.200280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903377 4.0351357 2.4719240 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7683371687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) (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) 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. 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=4687320. SCF Done: E(RHF) = -231.619321406 A.U. after 8 cycles Convg = 0.4460D-08 -V/T = 2.0017 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 -0.000079241 0.000140129 -0.000043954 2 6 0.000201093 -0.000051280 0.000087641 3 1 0.000149266 -0.000102191 -0.000080086 4 1 -0.000048220 0.000013249 0.000049949 5 1 -0.000108536 -0.000015515 -0.000038718 6 6 -0.000127383 -0.000062149 -0.000044419 7 1 -0.000059663 0.000051569 -0.000023511 8 1 0.000037161 0.000034325 -0.000025754 9 6 0.000088512 0.000129229 0.000051602 10 6 -0.000204889 -0.000056739 -0.000090277 11 1 -0.000157970 -0.000101520 0.000076335 12 1 0.000050030 0.000015696 -0.000051635 13 1 0.000108977 -0.000010004 0.000039491 14 6 0.000122705 -0.000069020 0.000034959 15 1 0.000056418 0.000050888 0.000024913 16 1 -0.000028260 0.000033333 0.000033466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204889 RMS 0.000084083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116263 RMS 0.000029173 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00016476 RMS(Int)= 0.00038054 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00038054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976694 1.206372 -0.257346 2 6 0 -1.412550 0.000420 0.277275 3 1 0 -1.301526 2.125932 0.197358 4 1 0 -0.821776 1.277862 -1.317932 5 1 0 -1.803087 0.000998 1.279757 6 6 0 -0.976682 -1.206164 -0.256055 7 1 0 -0.822740 -1.279439 -1.316767 8 1 0 -1.300939 -2.125324 0.200404 9 6 0 0.977029 1.206116 0.257328 10 6 0 1.412555 0.000031 -0.277268 11 1 0 1.302222 2.125580 -0.197313 12 1 0 0.822089 1.277612 1.317914 13 1 0 1.803075 0.000445 -1.279758 14 6 0 0.976343 -1.206425 0.256073 15 1 0 0.822449 -1.279699 1.316788 16 1 0 1.300227 -2.125663 -0.200493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389284 0.000000 3 H 1.076041 2.129910 0.000000 4 H 1.074221 2.127335 1.801524 0.000000 5 H 2.120975 1.075867 2.436903 3.056360 0.000000 6 C 2.412537 1.389341 3.378458 2.705912 2.121062 7 H 2.706535 2.127648 3.757442 2.557301 3.056556 8 H 3.378590 2.130059 4.251258 3.757208 2.436883 9 C 2.020378 2.676601 2.457941 2.392132 3.197924 10 C 2.676596 2.879017 3.480081 2.776341 3.572769 11 H 2.458050 3.480162 2.633491 2.546720 4.042095 12 H 2.392100 2.776285 2.546573 3.106441 2.919374 13 H 3.197921 3.572757 4.042043 2.919433 4.422162 14 C 3.146354 2.676515 4.036922 3.447086 3.198598 15 H 3.448966 2.777501 4.166860 4.023225 2.921471 16 H 4.036095 3.479605 5.000347 4.163598 4.042819 6 7 8 9 10 6 C 0.000000 7 H 1.074326 0.000000 8 H 1.076268 1.801667 0.000000 9 C 3.146370 3.448903 4.036195 0.000000 10 C 2.676529 2.777435 3.479706 1.389286 0.000000 11 H 4.037001 4.166869 5.000482 1.076041 2.129912 12 H 3.447042 4.023122 4.163658 1.074225 2.127314 13 H 3.198581 2.921366 4.042855 2.120996 1.075868 14 C 2.019054 2.390785 2.456316 2.412542 1.389342 15 H 2.390839 3.105198 2.543653 2.706590 2.127663 16 H 2.456192 2.543452 2.631878 3.378581 2.130044 11 12 13 14 15 11 H 0.000000 12 H 1.801525 0.000000 13 H 2.436953 3.056368 0.000000 14 C 3.378464 2.705871 2.121037 0.000000 15 H 3.757475 2.557311 3.056542 1.074322 0.000000 16 H 4.251245 3.757187 2.436802 1.076268 1.801685 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 0.976693 -1.206364 -0.257346 2 6 0 1.412550 -0.000412 0.277275 3 1 0 1.301524 -2.125925 0.197358 4 1 0 0.821775 -1.277854 -1.317932 5 1 0 1.803087 -0.000991 1.279757 6 6 0 0.976683 1.206172 -0.256055 7 1 0 0.822741 1.279447 -1.316767 8 1 0 1.300941 2.125332 0.200404 9 6 0 -0.977031 -1.206106 0.257328 10 6 0 -1.412555 -0.000021 -0.277268 11 1 0 -1.302224 -2.125571 -0.197313 12 1 0 -0.822090 -1.277602 1.317914 13 1 0 -1.803075 -0.000435 -1.279758 14 6 0 -0.976342 1.206435 0.256073 15 1 0 -0.822448 1.279709 1.316788 16 1 0 -1.300225 2.125673 -0.200493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903365 4.0351365 2.4719241 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7683397320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) (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) 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. 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=4687320. SCF Done: E(RHF) = -231.619321473 A.U. after 8 cycles Convg = 0.2291D-08 -V/T = 2.0017 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 -0.000212853 -0.000059858 -0.000023453 2 6 0.000201039 0.000144775 0.000087563 3 1 0.000106582 0.000004653 -0.000001776 4 1 -0.000015918 0.000002328 -0.000015009 5 1 -0.000108587 -0.000003657 -0.000038740 6 6 0.000006271 -0.000261901 -0.000064665 7 1 -0.000091970 0.000040765 0.000041211 8 1 0.000079675 0.000141034 -0.000104155 9 6 0.000222039 -0.000070810 0.000031120 10 6 -0.000204791 0.000139312 -0.000090211 11 1 -0.000115231 0.000005329 -0.000001978 12 1 0.000017725 0.000004786 0.000013311 13 1 0.000109042 0.000001856 0.000039516 14 6 -0.000011031 -0.000268717 0.000055228 15 1 0.000088721 0.000040074 -0.000039827 16 1 -0.000070715 0.000140032 0.000111866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268717 RMS 0.000106163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139480 RMS 0.000033887 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.03391 0.01384 0.02271 0.02298 0.03265 Eigenvalues --- 0.03812 0.04365 0.05249 0.05335 0.05438 Eigenvalues --- 0.05674 0.06341 0.06386 0.06646 0.06662 Eigenvalues --- 0.10177 0.11202 0.11237 0.12900 0.14136 Eigenvalues --- 0.14490 0.14577 0.14760 0.14977 0.15127 Eigenvalues --- 0.15289 0.15299 0.18101 0.28677 0.28691 Eigenvalues --- 0.30413 0.31168 0.31689 0.32024 0.32544 Eigenvalues --- 0.33504 0.36498 0.36499 0.41449 0.45354 Eigenvalues --- 0.47438 0.47503 Eigenvectors required to have negative eigenvalues: R13 R4 R17 R15 R5 1 -0.36938 0.35390 -0.23655 -0.23652 0.22514 R9 R14 R16 R10 R6 1 0.22512 -0.16561 -0.16560 0.15249 0.15248 RFO step: Lambda0=1.828869511D-08 Lambda=-8.76400515D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022734 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62545 -0.00003 0.00000 0.00001 0.00001 2.62546 R2 2.03336 0.00001 0.00000 0.00000 0.00000 2.03336 R3 2.02996 0.00001 0.00000 0.00003 0.00003 2.02999 R4 3.81820 -0.00001 0.00000 -0.00015 -0.00015 3.81805 R5 4.64509 -0.00004 0.00000 -0.00078 -0.00078 4.64431 R6 4.52049 0.00002 0.00000 0.00030 0.00030 4.52080 R7 2.03309 0.00000 0.00000 0.00001 0.00001 2.03310 R8 2.62539 0.00001 0.00000 -0.00005 -0.00005 2.62534 R9 4.64488 -0.00004 0.00000 -0.00068 -0.00068 4.64420 R10 4.52055 0.00002 0.00000 0.00029 0.00029 4.52085 R11 2.02997 0.00000 0.00000 0.00002 0.00002 2.02998 R12 2.03343 -0.00001 0.00000 -0.00004 -0.00004 2.03339 R13 3.81710 -0.00002 0.00000 0.00037 0.00037 3.81747 R14 4.51875 0.00003 0.00000 0.00076 0.00076 4.51951 R15 4.64230 -0.00002 0.00000 0.00019 0.00019 4.64249 R16 4.51865 0.00003 0.00000 0.00077 0.00077 4.51942 R17 4.64254 -0.00002 0.00000 0.00009 0.00009 4.64263 R18 2.62545 -0.00003 0.00000 0.00001 0.00001 2.62546 R19 2.03336 0.00002 0.00000 0.00001 0.00001 2.03336 R20 2.02997 0.00001 0.00000 0.00002 0.00002 2.02999 R21 2.03310 0.00000 0.00000 0.00000 0.00000 2.03310 R22 2.62539 0.00001 0.00000 -0.00006 -0.00006 2.62534 R23 2.02996 0.00000 0.00000 0.00002 0.00002 2.02998 R24 2.03343 -0.00001 0.00000 -0.00004 -0.00004 2.03339 A1 2.07652 0.00004 0.00000 0.00027 0.00026 2.07679 A2 2.07478 -0.00001 0.00000 -0.00006 -0.00006 2.07472 A3 1.77768 -0.00001 0.00000 -0.00014 -0.00014 1.77753 A4 2.22208 0.00000 0.00000 -0.00003 -0.00003 2.22205 A5 1.57929 -0.00001 0.00000 -0.00006 -0.00006 1.57923 A6 1.98660 -0.00002 0.00000 -0.00008 -0.00008 1.98653 A7 1.52069 -0.00004 0.00000 -0.00040 -0.00040 1.52028 A8 1.49395 -0.00001 0.00000 -0.00030 -0.00030 1.49365 A9 1.43587 0.00001 0.00000 0.00016 0.00016 1.43603 A10 2.14085 0.00001 0.00000 0.00019 0.00019 2.14104 A11 0.76064 0.00000 0.00000 0.00003 0.00003 0.76067 A12 2.06232 0.00001 0.00000 0.00018 0.00018 2.06250 A13 2.10324 0.00002 0.00000 0.00015 0.00015 2.10339 A14 2.06247 -0.00002 0.00000 0.00004 0.00004 2.06252 A15 2.07523 -0.00004 0.00000 -0.00017 -0.00017 2.07506 A16 2.07666 0.00002 0.00000 0.00017 0.00017 2.07683 A17 1.77841 -0.00002 0.00000 -0.00029 -0.00029 1.77812 A18 1.58101 -0.00003 0.00000 -0.00037 -0.00037 1.58064 A19 2.22316 -0.00002 0.00000 -0.00031 -0.00031 2.22286 A20 1.98635 0.00002 0.00000 0.00010 0.00010 1.98645 A21 2.14028 0.00003 0.00000 0.00020 0.00020 2.14048 A22 1.43414 0.00005 0.00000 0.00039 0.00039 1.43453 A23 1.49202 0.00002 0.00000 0.00007 0.00007 1.49209 A24 1.52048 -0.00001 0.00000 -0.00021 -0.00021 1.52028 A25 0.76100 0.00000 0.00000 -0.00006 -0.00006 0.76094 A26 1.77767 -0.00001 0.00000 -0.00014 -0.00014 1.77754 A27 0.76065 0.00000 0.00000 0.00003 0.00003 0.76068 A28 2.22210 0.00000 0.00000 -0.00004 -0.00004 2.22207 A29 1.52079 -0.00005 0.00000 -0.00045 -0.00045 1.52034 A30 1.43582 0.00001 0.00000 0.00016 0.00016 1.43598 A31 1.57931 -0.00001 0.00000 -0.00007 -0.00007 1.57924 A32 1.49407 -0.00002 0.00000 -0.00035 -0.00035 1.49372 A33 2.14080 0.00001 0.00000 0.00020 0.00020 2.14100 A34 2.07652 0.00004 0.00000 0.00027 0.00027 2.07679 A35 2.07473 -0.00001 0.00000 -0.00002 -0.00002 2.07471 A36 1.98660 -0.00002 0.00000 -0.00009 -0.00009 1.98651 A37 2.06235 0.00000 0.00000 0.00015 0.00015 2.06250 A38 2.10325 0.00002 0.00000 0.00015 0.00015 2.10339 A39 2.06243 -0.00001 0.00000 0.00008 0.00008 2.06251 A40 1.77842 -0.00002 0.00000 -0.00030 -0.00030 1.77812 A41 0.76098 0.00000 0.00000 -0.00005 -0.00005 0.76093 A42 1.58099 -0.00003 0.00000 -0.00036 -0.00036 1.58063 A43 2.14036 0.00003 0.00000 0.00019 0.00019 2.14055 A44 1.49187 0.00003 0.00000 0.00013 0.00013 1.49200 A45 2.22314 -0.00002 0.00000 -0.00030 -0.00030 2.22284 A46 1.43423 0.00005 0.00000 0.00037 0.00037 1.43460 A47 1.52037 -0.00001 0.00000 -0.00016 -0.00016 1.52021 A48 2.07526 -0.00005 0.00000 -0.00020 -0.00020 2.07506 A49 2.07663 0.00002 0.00000 0.00019 0.00019 2.07682 A50 1.98639 0.00001 0.00000 0.00009 0.00009 1.98648 D1 -0.31848 0.00004 0.00000 0.00126 0.00126 -0.31722 D2 -3.10314 0.00001 0.00000 0.00008 0.00008 -3.10307 D3 -2.87319 0.00002 0.00000 0.00104 0.00104 -2.87215 D4 0.62533 -0.00001 0.00000 -0.00014 -0.00014 0.62519 D5 1.59020 0.00002 0.00000 0.00086 0.00086 1.59106 D6 -1.19446 -0.00001 0.00000 -0.00032 -0.00032 -1.19478 D7 1.60999 0.00002 0.00000 0.00088 0.00088 1.61088 D8 -1.17467 -0.00002 0.00000 -0.00030 -0.00030 -1.17497 D9 1.16916 0.00002 0.00000 0.00087 0.00087 1.17004 D10 -1.61550 -0.00001 0.00000 -0.00031 -0.00031 -1.61581 D11 0.96017 -0.00002 0.00000 -0.00012 -0.00012 0.96005 D12 -0.62621 0.00001 0.00000 0.00033 0.00033 -0.62588 D13 3.10173 0.00002 0.00000 0.00011 0.00011 3.10184 D14 1.19354 0.00002 0.00000 0.00039 0.00039 1.19393 D15 1.61534 0.00001 0.00000 0.00024 0.00024 1.61558 D16 1.17248 0.00003 0.00000 0.00051 0.00051 1.17299 D17 2.87234 -0.00003 0.00000 -0.00088 -0.00088 2.87146 D18 0.31710 -0.00002 0.00000 -0.00110 -0.00110 0.31599 D19 -1.59109 -0.00002 0.00000 -0.00082 -0.00082 -1.59191 D20 -1.16929 -0.00003 0.00000 -0.00097 -0.00097 -1.17026 D21 -1.61215 -0.00001 0.00000 -0.00069 -0.00069 -1.61285 D22 -0.95792 0.00001 0.00000 -0.00015 -0.00015 -0.95807 D23 1.59018 0.00002 0.00000 0.00087 0.00087 1.59105 D24 -1.19444 -0.00001 0.00000 -0.00034 -0.00034 -1.19478 D25 1.61000 0.00001 0.00000 0.00088 0.00088 1.61088 D26 -1.17462 -0.00002 0.00000 -0.00032 -0.00032 -1.17495 D27 1.16914 0.00002 0.00000 0.00088 0.00088 1.17002 D28 -1.61548 -0.00001 0.00000 -0.00032 -0.00032 -1.61580 D29 -0.31865 0.00004 0.00000 0.00133 0.00133 -0.31732 D30 -3.10327 0.00001 0.00000 0.00012 0.00012 -3.10315 D31 -2.87328 0.00002 0.00000 0.00107 0.00107 -2.87221 D32 0.62528 -0.00001 0.00000 -0.00013 -0.00013 0.62515 D33 1.19353 0.00002 0.00000 0.00040 0.00040 1.19393 D34 1.61534 0.00001 0.00000 0.00025 0.00025 1.61559 D35 1.17251 0.00003 0.00000 0.00050 0.00050 1.17302 D36 -0.62632 0.00001 0.00000 0.00037 0.00037 -0.62595 D37 3.10155 0.00002 0.00000 0.00018 0.00018 3.10173 D38 -1.59107 -0.00002 0.00000 -0.00082 -0.00082 -1.59189 D39 -1.16927 -0.00003 0.00000 -0.00097 -0.00097 -1.17024 D40 -1.61209 -0.00001 0.00000 -0.00072 -0.00072 -1.61281 D41 2.87226 -0.00002 0.00000 -0.00085 -0.00085 2.87141 D42 0.31694 -0.00001 0.00000 -0.00103 -0.00103 0.31591 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000826 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-4.290834D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,11) 2.4581 -DE/DX = 0.0 ! ! R6 R(1,12) 2.3921 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R8 R(2,6) 1.3893 -DE/DX = 0.0 ! ! R9 R(3,9) 2.458 -DE/DX = 0.0 ! ! R10 R(4,9) 2.3922 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,8) 1.076 -DE/DX = 0.0 ! ! R13 R(6,14) 2.0199 -DE/DX = 0.0 ! ! R14 R(6,15) 2.3912 -DE/DX = 0.0 ! ! R15 R(6,16) 2.4566 -DE/DX = 0.0 ! ! R16 R(7,14) 2.3912 -DE/DX = 0.0 ! ! R17 R(8,14) 2.4567 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R19 R(9,11) 1.076 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0759 -DE/DX = 0.0 ! ! R22 R(10,14) 1.3893 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R24 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.976 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8759 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8534 -DE/DX = 0.0 ! ! A4 A(2,1,11) 127.3156 -DE/DX = 0.0 ! ! A5 A(2,1,12) 90.4865 -DE/DX = 0.0 ! ! A6 A(3,1,4) 113.824 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.1289 -DE/DX = 0.0 ! ! A8 A(3,1,12) 85.597 -DE/DX = 0.0 ! ! A9 A(4,1,11) 82.2692 -DE/DX = 0.0 ! ! A10 A(4,1,12) 122.6617 -DE/DX = 0.0 ! ! A11 A(11,1,12) 43.5813 -DE/DX = 0.0 ! ! A12 A(1,2,5) 118.1623 -DE/DX = 0.0 ! ! A13 A(1,2,6) 120.507 -DE/DX = 0.0 ! ! A14 A(5,2,6) 118.171 -DE/DX = 0.0 ! ! A15 A(2,6,7) 118.9018 -DE/DX = 0.0 ! ! A16 A(2,6,8) 118.9836 -DE/DX = 0.0 ! ! A17 A(2,6,14) 101.8954 -DE/DX = 0.0 ! ! A18 A(2,6,15) 90.585 -DE/DX = 0.0 ! ! A19 A(2,6,16) 127.3779 -DE/DX = 0.0 ! ! A20 A(7,6,8) 113.8095 -DE/DX = 0.0 ! ! A21 A(7,6,15) 122.6292 -DE/DX = 0.0 ! ! A22 A(7,6,16) 82.1703 -DE/DX = 0.0 ! ! A23 A(8,6,15) 85.4865 -DE/DX = 0.0 ! ! A24 A(8,6,16) 87.1172 -DE/DX = 0.0 ! ! A25 A(15,6,16) 43.6019 -DE/DX = 0.0 ! ! A26 A(1,9,10) 101.8531 -DE/DX = 0.0 ! ! A27 A(3,9,4) 43.5821 -DE/DX = 0.0 ! ! A28 A(3,9,10) 127.317 -DE/DX = 0.0 ! ! A29 A(3,9,11) 87.1346 -DE/DX = 0.0 ! ! A30 A(3,9,12) 82.2665 -DE/DX = 0.0 ! ! A31 A(4,9,10) 90.4878 -DE/DX = 0.0 ! ! A32 A(4,9,11) 85.6037 -DE/DX = 0.0 ! ! A33 A(4,9,12) 122.659 -DE/DX = 0.0 ! ! A34 A(10,9,11) 118.976 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.8735 -DE/DX = 0.0 ! ! A36 A(11,9,12) 113.8238 -DE/DX = 0.0 ! ! A37 A(9,10,13) 118.164 -DE/DX = 0.0 ! ! A38 A(9,10,14) 120.5071 -DE/DX = 0.0 ! ! A39 A(13,10,14) 118.1685 -DE/DX = 0.0 ! ! A40 A(6,14,10) 101.8961 -DE/DX = 0.0 ! ! A41 A(7,14,8) 43.6007 -DE/DX = 0.0 ! ! A42 A(7,14,10) 90.584 -DE/DX = 0.0 ! ! A43 A(7,14,15) 122.6337 -DE/DX = 0.0 ! ! A44 A(7,14,16) 85.4779 -DE/DX = 0.0 ! ! A45 A(8,14,10) 127.3766 -DE/DX = 0.0 ! ! A46 A(8,14,15) 82.1753 -DE/DX = 0.0 ! ! A47 A(8,14,16) 87.1108 -DE/DX = 0.0 ! ! A48 A(10,14,15) 118.9035 -DE/DX = 0.0 ! ! A49 A(10,14,16) 118.9821 -DE/DX = 0.0 ! ! A50 A(15,14,16) 113.8116 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -18.2475 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.7971 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -164.6219 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 35.8285 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 91.1119 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -68.4377 -DE/DX = 0.0 ! ! D7 D(11,1,2,5) 92.2459 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) -67.3036 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) 66.9882 -DE/DX = 0.0 ! ! D10 D(12,1,2,6) -92.5614 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) 55.0138 -DE/DX = 0.0 ! ! D12 D(1,2,6,7) -35.8794 -DE/DX = 0.0 ! ! D13 D(1,2,6,8) 177.716 -DE/DX = 0.0 ! ! D14 D(1,2,6,14) 68.385 -DE/DX = 0.0 ! ! D15 D(1,2,6,15) 92.5523 -DE/DX = 0.0 ! ! D16 D(1,2,6,16) 67.1782 -DE/DX = 0.0 ! ! D17 D(5,2,6,7) 164.5728 -DE/DX = 0.0 ! ! D18 D(5,2,6,8) 18.1682 -DE/DX = 0.0 ! ! D19 D(5,2,6,14) -91.1628 -DE/DX = 0.0 ! ! D20 D(5,2,6,15) -66.9955 -DE/DX = 0.0 ! ! D21 D(5,2,6,16) -92.3696 -DE/DX = 0.0 ! ! D22 D(2,6,14,10) -54.8846 -DE/DX = 0.0 ! ! D23 D(1,9,10,13) 91.1105 -DE/DX = 0.0 ! ! D24 D(1,9,10,14) -68.4366 -DE/DX = 0.0 ! ! D25 D(3,9,10,13) 92.2461 -DE/DX = 0.0 ! ! D26 D(3,9,10,14) -67.3011 -DE/DX = 0.0 ! ! D27 D(4,9,10,13) 66.9867 -DE/DX = 0.0 ! ! D28 D(4,9,10,14) -92.5604 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) -18.2573 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) -177.8045 -DE/DX = 0.0 ! ! D31 D(12,9,10,13) -164.6269 -DE/DX = 0.0 ! ! D32 D(12,9,10,14) 35.826 -DE/DX = 0.0 ! ! D33 D(9,10,14,6) 68.3845 -DE/DX = 0.0 ! ! D34 D(9,10,14,7) 92.552 -DE/DX = 0.0 ! ! D35 D(9,10,14,8) 67.1801 -DE/DX = 0.0 ! ! D36 D(9,10,14,15) -35.8852 -DE/DX = 0.0 ! ! D37 D(9,10,14,16) 177.7055 -DE/DX = 0.0 ! ! D38 D(13,10,14,6) -91.1617 -DE/DX = 0.0 ! ! D39 D(13,10,14,7) -66.9942 -DE/DX = 0.0 ! ! D40 D(13,10,14,8) -92.3661 -DE/DX = 0.0 ! ! D41 D(13,10,14,15) 164.5686 -DE/DX = 0.0 ! ! D42 D(13,10,14,16) 18.1592 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976694 1.206372 -0.257346 2 6 0 -1.412550 0.000420 0.277275 3 1 0 -1.301526 2.125932 0.197358 4 1 0 -0.821776 1.277862 -1.317932 5 1 0 -1.803087 0.000998 1.279757 6 6 0 -0.976682 -1.206164 -0.256055 7 1 0 -0.822740 -1.279439 -1.316767 8 1 0 -1.300939 -2.125324 0.200404 9 6 0 0.977029 1.206116 0.257328 10 6 0 1.412555 0.000031 -0.277268 11 1 0 1.302222 2.125580 -0.197313 12 1 0 0.822089 1.277612 1.317914 13 1 0 1.803075 0.000445 -1.279758 14 6 0 0.976343 -1.206425 0.256073 15 1 0 0.822449 -1.279699 1.316788 16 1 0 1.300227 -2.125663 -0.200493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389284 0.000000 3 H 1.076041 2.129910 0.000000 4 H 1.074221 2.127335 1.801524 0.000000 5 H 2.120975 1.075867 2.436903 3.056360 0.000000 6 C 2.412537 1.389341 3.378458 2.705912 2.121062 7 H 2.706535 2.127648 3.757442 2.557301 3.056556 8 H 3.378590 2.130059 4.251258 3.757208 2.436883 9 C 2.020378 2.676601 2.457941 2.392132 3.197924 10 C 2.676596 2.879017 3.480081 2.776341 3.572769 11 H 2.458050 3.480162 2.633491 2.546720 4.042095 12 H 2.392100 2.776285 2.546573 3.106441 2.919374 13 H 3.197921 3.572757 4.042043 2.919433 4.422162 14 C 3.146354 2.676515 4.036922 3.447086 3.198598 15 H 3.448966 2.777501 4.166860 4.023225 2.921471 16 H 4.036095 3.479605 5.000347 4.163598 4.042819 6 7 8 9 10 6 C 0.000000 7 H 1.074326 0.000000 8 H 1.076268 1.801667 0.000000 9 C 3.146370 3.448903 4.036195 0.000000 10 C 2.676529 2.777435 3.479706 1.389286 0.000000 11 H 4.037001 4.166869 5.000482 1.076041 2.129912 12 H 3.447042 4.023122 4.163658 1.074225 2.127314 13 H 3.198581 2.921366 4.042855 2.120996 1.075868 14 C 2.019054 2.390785 2.456316 2.412542 1.389342 15 H 2.390839 3.105198 2.543653 2.706590 2.127663 16 H 2.456192 2.543452 2.631878 3.378581 2.130044 11 12 13 14 15 11 H 0.000000 12 H 1.801525 0.000000 13 H 2.436953 3.056368 0.000000 14 C 3.378464 2.705871 2.121037 0.000000 15 H 3.757475 2.557311 3.056542 1.074322 0.000000 16 H 4.251245 3.757187 2.436802 1.076268 1.801685 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 0.976693 -1.206364 -0.257346 2 6 0 1.412550 -0.000412 0.277275 3 1 0 1.301524 -2.125925 0.197358 4 1 0 0.821775 -1.277854 -1.317932 5 1 0 1.803087 -0.000991 1.279757 6 6 0 0.976683 1.206172 -0.256055 7 1 0 0.822741 1.279447 -1.316767 8 1 0 1.300941 2.125332 0.200404 9 6 0 -0.977031 -1.206106 0.257328 10 6 0 -1.412555 -0.000021 -0.277268 11 1 0 -1.302224 -2.125571 -0.197313 12 1 0 -0.822090 -1.277602 1.317914 13 1 0 -1.803075 -0.000435 -1.279758 14 6 0 -0.976342 1.206435 0.256073 15 1 0 -0.822448 1.279709 1.316788 16 1 0 -1.300225 2.125673 -0.200493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903365 4.0351365 2.4719241 ********************************************************************** 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 -- -11.17066 -11.17004 -11.16996 -11.16975 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10059 -1.03223 -0.95531 -0.87202 Alpha occ. eigenvalues -- -0.76462 -0.74765 -0.65464 -0.63076 -0.60689 Alpha occ. eigenvalues -- -0.57224 -0.52882 -0.50786 -0.50750 -0.50291 Alpha occ. eigenvalues -- -0.47908 -0.33731 -0.28104 Alpha virt. eigenvalues -- 0.14395 0.20697 0.28000 0.28794 0.30963 Alpha virt. eigenvalues -- 0.32786 0.33100 0.34117 0.37744 0.38024 Alpha virt. eigenvalues -- 0.38452 0.38817 0.41873 0.53002 0.53985 Alpha virt. eigenvalues -- 0.57297 0.57358 0.87991 0.88843 0.89385 Alpha virt. eigenvalues -- 0.93596 0.97946 0.98263 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07500 1.09169 1.12104 1.14719 1.20024 Alpha virt. eigenvalues -- 1.26133 1.28949 1.29559 1.31537 1.33160 Alpha virt. eigenvalues -- 1.34288 1.38366 1.40640 1.41943 1.43370 Alpha virt. eigenvalues -- 1.45938 1.48817 1.61251 1.62708 1.67719 Alpha virt. eigenvalues -- 1.77703 1.95893 2.00087 2.28258 2.30799 Alpha virt. eigenvalues -- 2.75378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373291 0.438634 0.387649 0.397047 -0.042460 -0.112793 2 C 0.438634 5.303643 -0.044512 -0.049705 0.407709 0.438167 3 H 0.387649 -0.044512 0.471746 -0.024077 -0.002385 0.003388 4 H 0.397047 -0.049705 -0.024077 0.474412 0.002278 0.000550 5 H -0.042460 0.407709 -0.002385 0.002278 0.468955 -0.042458 6 C -0.112793 0.438167 0.003388 0.000550 -0.042458 5.373778 7 H 0.000548 -0.049640 -0.000042 0.001852 0.002275 0.397031 8 H 0.003389 -0.044508 -0.000062 -0.000042 -0.002388 0.387626 9 C 0.093089 -0.055838 -0.010509 -0.021013 0.000214 -0.018440 10 C -0.055840 -0.052722 0.001080 -0.006392 0.000011 -0.055909 11 H -0.010506 0.001080 -0.000290 -0.000562 -0.000016 0.000187 12 H -0.021017 -0.006392 -0.000562 0.000961 0.000403 0.000462 13 H 0.000214 0.000011 -0.000016 0.000403 0.000004 0.000226 14 C -0.018443 -0.055912 0.000187 0.000462 0.000225 0.093496 15 H 0.000461 -0.006379 -0.000011 -0.000005 0.000400 -0.021106 16 H 0.000187 0.001089 0.000000 -0.000011 -0.000017 -0.010602 7 8 9 10 11 12 1 C 0.000548 0.003389 0.093089 -0.055840 -0.010506 -0.021017 2 C -0.049640 -0.044508 -0.055838 -0.052722 0.001080 -0.006392 3 H -0.000042 -0.000062 -0.010509 0.001080 -0.000290 -0.000562 4 H 0.001852 -0.000042 -0.021013 -0.006392 -0.000562 0.000961 5 H 0.002275 -0.002388 0.000214 0.000011 -0.000016 0.000403 6 C 0.397031 0.387626 -0.018440 -0.055909 0.000187 0.000462 7 H 0.474413 -0.024073 0.000461 -0.006379 -0.000011 -0.000005 8 H -0.024073 0.471890 0.000187 0.001088 0.000000 -0.000011 9 C 0.000461 0.000187 5.373287 0.438625 0.387650 0.397046 10 C -0.006379 0.001088 0.438625 5.303645 -0.044510 -0.049710 11 H -0.000011 0.000000 0.387650 -0.044510 0.471743 -0.024077 12 H -0.000005 -0.000011 0.397046 -0.049710 -0.024077 0.474421 13 H 0.000401 -0.000017 -0.042458 0.407709 -0.002385 0.002278 14 C -0.021111 -0.010598 -0.112792 0.438173 0.003388 0.000550 15 H 0.000966 -0.000572 0.000547 -0.049637 -0.000042 0.001853 16 H -0.000572 -0.000293 0.003389 -0.044513 -0.000062 -0.000042 13 14 15 16 1 C 0.000214 -0.018443 0.000461 0.000187 2 C 0.000011 -0.055912 -0.006379 0.001089 3 H -0.000016 0.000187 -0.000011 0.000000 4 H 0.000403 0.000462 -0.000005 -0.000011 5 H 0.000004 0.000225 0.000400 -0.000017 6 C 0.000226 0.093496 -0.021106 -0.010602 7 H 0.000401 -0.021111 0.000966 -0.000572 8 H -0.000017 -0.010598 -0.000572 -0.000293 9 C -0.042458 -0.112792 0.000547 0.003389 10 C 0.407709 0.438173 -0.049637 -0.044513 11 H -0.002385 0.003388 -0.000042 -0.000062 12 H 0.002278 0.000550 0.001853 -0.000042 13 H 0.468960 -0.042463 0.002275 -0.002388 14 C -0.042463 5.373788 0.397031 0.387625 15 H 0.002275 0.397031 0.474403 -0.024071 16 H -0.002388 0.387625 -0.024071 0.471894 Mulliken atomic charges: 1 1 C -0.433449 2 C -0.224724 3 H 0.218418 4 H 0.223842 5 H 0.207249 6 C -0.433602 7 H 0.223886 8 H 0.218383 9 C -0.433447 10 C -0.224722 11 H 0.218415 12 H 0.223841 13 H 0.207246 14 C -0.433607 15 H 0.223885 16 H 0.218386 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008810 2 C -0.017475 6 C 0.008666 9 C 0.008810 10 C -0.017476 14 C 0.008665 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3838 YY= -35.6436 ZZ= -36.8774 XY= 0.0016 XZ= 2.0266 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4155 YY= 3.3247 ZZ= 2.0909 XY= 0.0016 XZ= 2.0266 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0092 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0155 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0051 YYZ= -0.0002 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5928 YYYY= -308.3191 ZZZZ= -86.4833 XXXY= 0.0112 XXXZ= 13.2116 YYYX= 0.0053 YYYZ= -0.0027 ZZZX= 2.6591 ZZZY= -0.0002 XXYY= -111.4572 XXZZ= -73.4661 YYZZ= -68.8263 XXYZ= -0.0008 YYXZ= 4.0331 ZZXY= -0.0005 N-N= 2.317683397320D+02 E-N=-1.001876340222D+03 KE= 2.312262413066D+02 1|1|UNPC-CHWS-271|FTS|RHF|3-21G|C6H10|MF2310|05-Mar-2013|0||# opt=(ts, modredundant) hf/3-21g geom=connectivity||Title Card Required||0,1|C,- 0.9766944829,1.2063720471,-0.2573461862|C,-1.412550001,0.0004199079,0. 277275124|H,-1.3015263512,2.1259324975,0.1973582383|H,-0.821776341,1.2 778615391,-1.3179315708|H,-1.8030866751,0.0009983982,1.2797568816|C,-0 .9766817312,-1.2061642192,-0.2560548159|H,-0.8227399274,-1.2794393458, -1.316766734|H,-1.3009390616,-2.1253239886,0.2004043265|C,0.9770294913 ,1.2061160688,0.2573281873|C,1.4125550092,0.0000309896,-0.2772681208|H ,1.3022223621,2.1255804776,-0.1973132358|H,0.8220893552,1.2776115602,1 .3179135702|H,1.8030746677,0.0004454738,-1.2797578761|C,0.9763427339,- 1.2064251066,0.2560728111|H,0.8224489204,-1.279699314,1.3167877285|H,1 .3002270316,-2.1256629855,-0.2004933279||Version=EM64W-G09RevC.01|Stat e=1-A|HF=-231.6193215|RMSD=2.291e-009|RMSF=1.062e-004|Dipole=-0.000017 ,0.0001568,-0.0000027|Quadrupole=-4.0263062,2.4718071,1.5544992,0.0011 655,-1.5067256,0.000362|PG=C01 [X(C6H10)]||@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 15:46:47 2013.