Entering Link 1 = C:\G09W\l1.exe PID= 2828. 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 01-Feb-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Chair TS\Chair_TS_ freeze_coord_3.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=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; --------------------- Chair_TS_freeze_Coord --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.06557 0.2459 0. H -0.25949 1.16506 0.45524 H 0.2201 0.31804 -1.06058 C -0.36853 -0.9607 0.53452 C 0.06808 -2.16652 0.0001 H -0.76043 -0.96109 1.53645 H -0.25505 -3.08635 0.45533 H 0.22231 -2.23823 -1.06058 C 2.02201 -2.16468 0.51358 H 2.34666 -3.08397 0.05832 H 1.86792 -2.23665 1.57427 C 2.45643 -0.95807 -0.0209 C 2.0198 0.24763 0.5137 H 2.84818 -0.95767 -1.02289 H 2.34256 1.16766 0.05857 H 1.86557 0.31915 1.57442 The following ModRedundant input section has been read: B 1 13 F B 5 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.0742 estimate D2E/DX2 ! ! R3 R(1,4) 1.3893 estimate D2E/DX2 ! ! R4 R(1,13) 2.0206 Frozen ! ! R5 R(1,15) 2.4572 estimate D2E/DX2 ! ! R6 R(1,16) 2.3925 estimate D2E/DX2 ! ! R7 R(2,13) 2.4577 estimate D2E/DX2 ! ! R8 R(3,13) 2.3921 estimate D2E/DX2 ! ! R9 R(4,5) 1.3893 estimate D2E/DX2 ! ! R10 R(4,6) 1.0759 estimate D2E/DX2 ! ! R11 R(5,7) 1.076 estimate D2E/DX2 ! ! R12 R(5,8) 1.0742 estimate D2E/DX2 ! ! R13 R(5,9) 2.0203 Frozen ! ! R14 R(5,10) 2.457 estimate D2E/DX2 ! ! R15 R(5,11) 2.3922 estimate D2E/DX2 ! ! R16 R(7,9) 2.4572 estimate D2E/DX2 ! ! R17 R(8,9) 2.3921 estimate D2E/DX2 ! ! R18 R(9,10) 1.076 estimate D2E/DX2 ! ! R19 R(9,11) 1.0742 estimate D2E/DX2 ! ! R20 R(9,12) 1.3893 estimate D2E/DX2 ! ! R21 R(12,13) 1.3893 estimate D2E/DX2 ! ! R22 R(12,14) 1.0758 estimate D2E/DX2 ! ! R23 R(13,15) 1.076 estimate D2E/DX2 ! ! R24 R(13,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.8166 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.9959 estimate D2E/DX2 ! ! A3 A(2,1,15) 87.1003 estimate D2E/DX2 ! ! A4 A(2,1,16) 85.5676 estimate D2E/DX2 ! ! A5 A(3,1,4) 118.8909 estimate D2E/DX2 ! ! A6 A(3,1,15) 82.2439 estimate D2E/DX2 ! ! A7 A(3,1,16) 122.6451 estimate D2E/DX2 ! ! A8 A(4,1,13) 101.8376 estimate D2E/DX2 ! ! A9 A(4,1,15) 127.3149 estimate D2E/DX2 ! ! A10 A(4,1,16) 90.4865 estimate D2E/DX2 ! ! A11 A(15,1,16) 43.5858 estimate D2E/DX2 ! ! A12 A(1,4,5) 120.5046 estimate D2E/DX2 ! ! A13 A(1,4,6) 118.194 estimate D2E/DX2 ! ! A14 A(5,4,6) 118.1893 estimate D2E/DX2 ! ! A15 A(4,5,7) 119.0021 estimate D2E/DX2 ! ! A16 A(4,5,8) 118.8727 estimate D2E/DX2 ! ! A17 A(4,5,9) 101.8519 estimate D2E/DX2 ! ! A18 A(4,5,10) 127.3295 estimate D2E/DX2 ! ! A19 A(4,5,11) 90.5021 estimate D2E/DX2 ! ! A20 A(7,5,8) 113.8157 estimate D2E/DX2 ! ! A21 A(7,5,10) 87.0919 estimate D2E/DX2 ! ! A22 A(7,5,11) 85.5538 estimate D2E/DX2 ! ! A23 A(8,5,10) 82.2601 estimate D2E/DX2 ! ! A24 A(8,5,11) 122.6685 estimate D2E/DX2 ! ! A25 A(10,5,11) 43.5904 estimate D2E/DX2 ! ! A26 A(5,9,12) 101.8542 estimate D2E/DX2 ! ! A27 A(7,9,8) 43.588 estimate D2E/DX2 ! ! A28 A(7,9,10) 87.0826 estimate D2E/DX2 ! ! A29 A(7,9,11) 82.2617 estimate D2E/DX2 ! ! A30 A(7,9,12) 127.3288 estimate D2E/DX2 ! ! A31 A(8,9,10) 85.5434 estimate D2E/DX2 ! ! A32 A(8,9,11) 122.6686 estimate D2E/DX2 ! ! A33 A(8,9,12) 90.5036 estimate D2E/DX2 ! ! A34 A(10,9,11) 113.8168 estimate D2E/DX2 ! ! A35 A(10,9,12) 119.0048 estimate D2E/DX2 ! ! A36 A(11,9,12) 118.8738 estimate D2E/DX2 ! ! A37 A(9,12,13) 120.491 estimate D2E/DX2 ! ! A38 A(9,12,14) 118.1942 estimate D2E/DX2 ! ! A39 A(13,12,14) 118.1967 estimate D2E/DX2 ! ! A40 A(1,13,12) 101.8519 estimate D2E/DX2 ! ! A41 A(2,13,3) 43.583 estimate D2E/DX2 ! ! A42 A(2,13,12) 127.3203 estimate D2E/DX2 ! ! A43 A(2,13,15) 87.0735 estimate D2E/DX2 ! ! A44 A(2,13,16) 82.2698 estimate D2E/DX2 ! ! A45 A(3,13,12) 90.5015 estimate D2E/DX2 ! ! A46 A(3,13,15) 85.5346 estimate D2E/DX2 ! ! A47 A(3,13,16) 122.6731 estimate D2E/DX2 ! ! A48 A(12,13,15) 119.014 estimate D2E/DX2 ! ! A49 A(12,13,16) 118.8712 estimate D2E/DX2 ! ! A50 A(15,13,16) 113.8152 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -177.7931 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -18.0907 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 35.7845 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -164.5131 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -68.4655 estimate D2E/DX2 ! ! D6 D(13,1,4,6) 91.2368 estimate D2E/DX2 ! ! D7 D(15,1,4,5) -67.3239 estimate D2E/DX2 ! ! D8 D(15,1,4,6) 92.3785 estimate D2E/DX2 ! ! D9 D(16,1,4,5) -92.5917 estimate D2E/DX2 ! ! D10 D(16,1,4,6) 67.1106 estimate D2E/DX2 ! ! D11 D(4,1,13,12) 54.9845 estimate D2E/DX2 ! ! D12 D(1,4,5,7) 177.7949 estimate D2E/DX2 ! ! D13 D(1,4,5,8) -35.8069 estimate D2E/DX2 ! ! D14 D(1,4,5,9) 68.4688 estimate D2E/DX2 ! ! D15 D(1,4,5,10) 67.3194 estimate D2E/DX2 ! ! D16 D(1,4,5,11) 92.601 estimate D2E/DX2 ! ! D17 D(6,4,5,7) 18.0916 estimate D2E/DX2 ! ! D18 D(6,4,5,8) 164.4899 estimate D2E/DX2 ! ! D19 D(6,4,5,9) -91.2344 estimate D2E/DX2 ! ! D20 D(6,4,5,10) -92.3838 estimate D2E/DX2 ! ! D21 D(6,4,5,11) -67.1023 estimate D2E/DX2 ! ! D22 D(4,5,9,12) -54.9757 estimate D2E/DX2 ! ! D23 D(5,9,12,13) 68.4623 estimate D2E/DX2 ! ! D24 D(5,9,12,14) -91.2227 estimate D2E/DX2 ! ! D25 D(7,9,12,13) 67.3134 estimate D2E/DX2 ! ! D26 D(7,9,12,14) -92.3717 estimate D2E/DX2 ! ! D27 D(8,9,12,13) 92.5939 estimate D2E/DX2 ! ! D28 D(8,9,12,14) -67.0912 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 177.7767 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 18.0916 estimate D2E/DX2 ! ! D31 D(11,9,12,13) -35.8156 estimate D2E/DX2 ! ! D32 D(11,9,12,14) 164.4993 estimate D2E/DX2 ! ! D33 D(9,12,13,1) -68.4654 estimate D2E/DX2 ! ! D34 D(9,12,13,2) -67.3174 estimate D2E/DX2 ! ! D35 D(9,12,13,3) -92.5976 estimate D2E/DX2 ! ! D36 D(9,12,13,15) -177.7688 estimate D2E/DX2 ! ! D37 D(9,12,13,16) 35.8148 estimate D2E/DX2 ! ! D38 D(14,12,13,1) 91.2192 estimate D2E/DX2 ! ! D39 D(14,12,13,2) 92.3672 estimate D2E/DX2 ! ! D40 D(14,12,13,3) 67.087 estimate D2E/DX2 ! ! D41 D(14,12,13,15) -18.0842 estimate D2E/DX2 ! ! D42 D(14,12,13,16) -164.5006 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065574 0.245902 0.000000 2 1 0 -0.259487 1.165061 0.455236 3 1 0 0.220096 0.318040 -1.060577 4 6 0 -0.368533 -0.960697 0.534515 5 6 0 0.068078 -2.166517 0.000096 6 1 0 -0.760432 -0.961094 1.536454 7 1 0 -0.255053 -3.086354 0.455329 8 1 0 0.222309 -2.238228 -1.060581 9 6 0 2.022012 -2.164676 0.513579 10 1 0 2.346659 -3.083968 0.058316 11 1 0 1.867920 -2.236646 1.574273 12 6 0 2.456428 -0.958068 -0.020901 13 6 0 2.019801 0.247634 0.513695 14 1 0 2.848180 -0.957674 -1.022888 15 1 0 2.342556 1.167661 0.058574 16 1 0 1.865574 0.319152 1.574421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 H 1.074199 1.801425 0.000000 4 C 1.389257 2.130029 2.127433 0.000000 5 C 2.412420 3.378441 2.705764 1.389329 0.000000 6 H 2.121277 2.437317 3.056499 1.075856 2.121290 7 H 3.378470 4.251417 3.756812 2.130156 1.075988 8 H 2.705605 3.756621 2.556269 2.127325 1.074228 9 C 3.146792 4.036804 3.448006 2.676697 2.020279 10 H 4.036680 5.000379 4.165075 3.479556 2.457038 11 H 3.448163 4.165299 4.022957 2.776844 2.392150 12 C 2.676969 3.480025 2.776789 2.879045 2.676753 13 C 2.020616 2.457691 2.392118 2.676684 3.146606 14 H 3.199655 4.043321 2.921591 3.573899 3.199494 15 H 2.457177 2.632105 2.545426 3.479430 4.036510 16 H 2.392523 2.546374 3.106576 2.776806 3.447904 6 7 8 9 10 6 H 0.000000 7 H 2.437410 0.000000 8 H 3.056377 1.801437 0.000000 9 C 3.199512 2.457216 2.392137 0.000000 10 H 4.042957 2.631830 2.545598 1.075992 0.000000 11 H 2.921763 2.545791 3.106524 1.074242 1.801464 12 C 3.574011 3.479731 2.776874 1.389348 2.130205 13 C 3.199493 4.036563 3.448019 2.412311 3.378428 14 H 4.424062 4.043075 2.921718 2.121353 2.437550 15 H 4.042804 5.000163 4.165097 3.378498 4.251631 16 H 2.921708 4.164961 4.022903 2.705413 3.756493 11 12 13 14 15 11 H 0.000000 12 C 2.127365 0.000000 13 C 2.705465 1.389300 0.000000 14 H 3.056456 1.075847 2.121336 0.000000 15 H 3.756585 2.130260 1.075991 2.437676 0.000000 16 H 2.555799 2.127311 1.074263 3.056438 1.801464 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 0.978305 -1.205307 -0.256836 2 1 0 1.303365 -2.124466 0.198400 3 1 0 0.823783 -1.277445 -1.317413 4 6 0 1.412413 0.001292 0.277679 5 6 0 0.975803 1.207112 -0.256740 6 1 0 1.804312 0.001688 1.279618 7 1 0 1.298935 2.126949 0.198493 8 1 0 0.821572 1.278823 -1.317417 9 6 0 -0.978131 1.205273 0.256743 10 1 0 -1.302777 2.124565 -0.198520 11 1 0 -0.824039 1.277243 1.317437 12 6 0 -1.412548 -0.001335 -0.277737 13 6 0 -0.975922 -1.207037 0.256859 14 1 0 -1.804300 -0.001728 -1.279724 15 1 0 -1.298678 -2.127064 -0.198262 16 1 0 -0.821695 -1.278555 1.317585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905892 4.0336658 2.4716429 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 231.7573348006 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) = -231.619322434 A.U. after 10 cycles Convg = 0.8145D-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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03223 -0.95521 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65469 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50794 -0.50752 -0.50296 Alpha occ. eigenvalues -- -0.47903 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14412 0.20678 0.28003 0.28801 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41866 0.53025 0.53981 Alpha virt. eigenvalues -- 0.57308 0.57353 0.87999 0.88843 0.89371 Alpha virt. eigenvalues -- 0.93603 0.97945 0.98265 1.06955 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12133 1.14697 1.20023 Alpha virt. eigenvalues -- 1.26121 1.28947 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40631 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45972 1.48857 1.61264 1.62733 1.67682 Alpha virt. eigenvalues -- 1.77718 1.95840 2.00061 2.28234 2.30808 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373062 0.387646 0.397090 0.438537 -0.112826 -0.042371 2 H 0.387646 0.471775 -0.024084 -0.044505 0.003386 -0.002379 3 H 0.397090 -0.024084 0.474345 -0.049699 0.000554 0.002273 4 C 0.438537 -0.044505 -0.049699 5.303731 0.438349 0.407691 5 C -0.112826 0.003386 0.000554 0.438349 5.373200 -0.042376 6 H -0.042371 -0.002379 0.002273 0.407691 -0.042376 0.468709 7 H 0.003385 -0.000062 -0.000042 -0.044484 0.387641 -0.002378 8 H 0.000553 -0.000042 0.001853 -0.049723 0.397082 0.002274 9 C -0.018433 0.000187 0.000461 -0.055815 0.093425 0.000218 10 H 0.000187 0.000000 -0.000011 0.001084 -0.010560 -0.000016 11 H 0.000460 -0.000011 -0.000005 -0.006388 -0.021016 0.000398 12 C -0.055783 0.001082 -0.006388 -0.052662 -0.055831 0.000011 13 C 0.093206 -0.010516 -0.021007 -0.055810 -0.018447 0.000216 14 H 0.000216 -0.000016 0.000398 0.000010 0.000217 0.000004 15 H -0.010545 -0.000292 -0.000563 0.001083 0.000187 -0.000016 16 H -0.020985 -0.000561 0.000959 -0.006391 0.000460 0.000398 7 8 9 10 11 12 1 C 0.003385 0.000553 -0.018433 0.000187 0.000460 -0.055783 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001082 3 H -0.000042 0.001853 0.000461 -0.000011 -0.000005 -0.006388 4 C -0.044484 -0.049723 -0.055815 0.001084 -0.006388 -0.052662 5 C 0.387641 0.397082 0.093425 -0.010560 -0.021016 -0.055831 6 H -0.002378 0.002274 0.000218 -0.000016 0.000398 0.000011 7 H 0.471775 -0.024080 -0.010547 -0.000292 -0.000563 0.001084 8 H -0.024080 0.474395 -0.021011 -0.000563 0.000960 -0.006385 9 C -0.010547 -0.021011 5.373120 0.387636 0.397074 0.438372 10 H -0.000292 -0.000563 0.387636 0.471766 -0.024076 -0.044476 11 H -0.000563 0.000960 0.397074 -0.024076 0.474397 -0.049716 12 C 0.001084 -0.006385 0.438372 -0.044476 -0.049716 5.303767 13 C 0.000187 0.000461 -0.112878 0.003386 0.000554 0.438552 14 H -0.000016 0.000398 -0.042370 -0.002377 0.002273 0.407687 15 H 0.000000 -0.000011 0.003386 -0.000062 -0.000042 -0.044469 16 H -0.000011 -0.000005 0.000552 -0.000042 0.001855 -0.049732 13 14 15 16 1 C 0.093206 0.000216 -0.010545 -0.020985 2 H -0.010516 -0.000016 -0.000292 -0.000561 3 H -0.021007 0.000398 -0.000563 0.000959 4 C -0.055810 0.000010 0.001083 -0.006391 5 C -0.018447 0.000217 0.000187 0.000460 6 H 0.000216 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112878 -0.042370 0.003386 0.000552 10 H 0.003386 -0.002377 -0.000062 -0.000042 11 H 0.000554 0.002273 -0.000042 0.001855 12 C 0.438552 0.407687 -0.044469 -0.049732 13 C 5.373094 -0.042366 0.387634 0.397084 14 H -0.042366 0.468719 -0.002376 0.002274 15 H 0.387634 -0.002376 0.471758 -0.024083 16 H 0.397084 0.002274 -0.024083 0.474403 Mulliken atomic charges: 1 1 C -0.433398 2 H 0.218394 3 H 0.223867 4 C -0.225006 5 C -0.433444 6 H 0.207348 7 H 0.218404 8 H 0.223846 9 C -0.433375 10 H 0.218416 11 H 0.223845 12 C -0.225111 13 C -0.433350 14 H 0.207327 15 H 0.218413 16 H 0.223825 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008863 4 C -0.017658 5 C 0.008805 9 C 0.008886 12 C -0.017785 13 C 0.008888 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= -0.0001 Z= 0.0001 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3741 YY= -35.6424 ZZ= -36.8764 XY= -0.0090 XZ= 2.0258 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4097 YY= 3.3219 ZZ= 2.0879 XY= -0.0090 XZ= 2.0258 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0079 YYY= -0.0020 ZZZ= 0.0001 XYY= 0.0020 XXY= 0.0001 XXZ= 0.0019 XZZ= -0.0006 YZZ= -0.0002 YYZ= -0.0018 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6425 YYYY= -308.2263 ZZZZ= -86.4996 XXXY= -0.0628 XXXZ= 13.2391 YYYX= -0.0195 YYYZ= 0.0140 ZZZX= 2.6562 ZZZY= 0.0040 XXYY= -111.4759 XXZZ= -73.4641 YYZZ= -68.8270 XXYZ= 0.0036 YYXZ= 4.0237 ZZXY= -0.0016 N-N= 2.317573348006D+02 E-N=-1.001855240745D+03 KE= 2.312263670478D+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 -0.000043715 -0.000039535 0.000062818 2 1 0.000039014 0.000014119 0.000009653 3 1 -0.000015763 -0.000022847 -0.000026685 4 6 -0.000005090 0.000002217 -0.000057018 5 6 0.000031284 0.000019492 0.000016270 6 1 -0.000001298 0.000008686 -0.000008668 7 1 0.000013145 -0.000007023 0.000008538 8 1 -0.000006089 0.000003219 -0.000011500 9 6 -0.000027289 0.000007571 -0.000025560 10 1 0.000000149 -0.000003159 0.000000029 11 1 0.000010292 0.000004469 0.000000988 12 6 -0.000053806 0.000044238 0.000052264 13 6 0.000066298 -0.000025165 0.000004717 14 1 0.000000708 0.000000719 0.000002817 15 1 0.000005366 -0.000004518 -0.000008459 16 1 -0.000013207 -0.000002482 -0.000020203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066298 RMS 0.000025493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072969 RMS 0.000011335 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02271 0.02281 0.03266 0.03797 0.04189 Eigenvalues --- 0.05234 0.05333 0.05373 0.05673 0.06340 Eigenvalues --- 0.06384 0.06429 0.06662 0.10178 0.11206 Eigenvalues --- 0.11240 0.12032 0.14070 0.14457 0.14586 Eigenvalues --- 0.14616 0.14902 0.15129 0.15226 0.15293 Eigenvalues --- 0.18100 0.28678 0.28691 0.29199 0.29283 Eigenvalues --- 0.31012 0.32031 0.32552 0.33480 0.36500 Eigenvalues --- 0.36501 0.41446 0.44588 0.47438 0.47440 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.00000 RFO step: Lambda=-7.27494366D-08 EMin= 2.27075855D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007297 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00001 0.00000 0.00002 0.00002 2.03335 R2 2.02994 0.00001 0.00000 0.00006 0.00006 2.03000 R3 2.62532 -0.00004 0.00000 -0.00008 -0.00008 2.62524 R4 3.81841 0.00001 0.00000 0.00000 0.00000 3.81841 R5 4.64339 0.00001 0.00000 0.00008 0.00008 4.64347 R6 4.52121 -0.00001 0.00000 -0.00012 -0.00012 4.52109 R7 4.64436 -0.00002 0.00000 -0.00033 -0.00033 4.64403 R8 4.52045 0.00002 0.00000 0.00014 0.00014 4.52058 R9 2.62545 -0.00001 0.00000 -0.00002 -0.00002 2.62543 R10 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R11 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R12 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R13 3.81777 -0.00001 0.00000 0.00000 0.00000 3.81777 R14 4.64313 0.00000 0.00000 0.00001 0.00001 4.64314 R15 4.52051 0.00000 0.00000 0.00010 0.00010 4.52061 R16 4.64346 -0.00001 0.00000 -0.00013 -0.00013 4.64333 R17 4.52048 0.00000 0.00000 0.00009 0.00009 4.52058 R18 2.03333 0.00001 0.00000 0.00001 0.00001 2.03333 R19 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R20 2.62549 -0.00002 0.00000 -0.00006 -0.00006 2.62543 R21 2.62540 -0.00007 0.00000 -0.00016 -0.00016 2.62524 R22 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R23 2.03333 -0.00001 0.00000 -0.00001 -0.00001 2.03332 R24 2.03006 -0.00001 0.00000 -0.00006 -0.00006 2.03001 A1 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A2 2.07687 0.00003 0.00000 0.00019 0.00019 2.07706 A3 1.52019 -0.00002 0.00000 -0.00018 -0.00018 1.52001 A4 1.49344 -0.00001 0.00000 -0.00016 -0.00016 1.49328 A5 2.07504 -0.00003 0.00000 -0.00020 -0.00020 2.07484 A6 1.43543 0.00001 0.00000 0.00006 0.00006 1.43549 A7 2.14056 0.00000 0.00000 0.00007 0.00007 2.14063 A8 1.77740 0.00001 0.00000 0.00008 0.00008 1.77748 A9 2.22206 0.00000 0.00000 0.00006 0.00006 2.22213 A10 1.57929 0.00001 0.00000 0.00010 0.00010 1.57939 A11 0.76072 0.00000 0.00000 0.00002 0.00002 0.76074 A12 2.10320 -0.00001 0.00000 0.00001 0.00001 2.10321 A13 2.06287 0.00000 0.00000 -0.00007 -0.00007 2.06280 A14 2.06279 0.00001 0.00000 0.00003 0.00003 2.06283 A15 2.07698 0.00000 0.00000 0.00002 0.00002 2.07700 A16 2.07472 -0.00001 0.00000 -0.00002 -0.00002 2.07470 A17 1.77765 0.00000 0.00000 0.00001 0.00001 1.77766 A18 2.22232 0.00000 0.00000 0.00001 0.00001 2.22233 A19 1.57956 0.00000 0.00000 0.00002 0.00002 1.57958 A20 1.98646 0.00000 0.00000 0.00002 0.00002 1.98648 A21 1.52004 0.00000 0.00000 -0.00006 -0.00006 1.51998 A22 1.49319 0.00000 0.00000 -0.00008 -0.00008 1.49312 A23 1.43571 0.00000 0.00000 0.00003 0.00003 1.43574 A24 2.14097 0.00000 0.00000 0.00003 0.00003 2.14100 A25 0.76080 0.00000 0.00000 -0.00001 -0.00001 0.76079 A26 1.77769 0.00000 0.00000 -0.00002 -0.00002 1.77767 A27 0.76075 0.00000 0.00000 0.00002 0.00002 0.76077 A28 1.51988 0.00000 0.00000 0.00001 0.00001 1.51989 A29 1.43574 0.00000 0.00000 0.00004 0.00004 1.43578 A30 2.22231 0.00000 0.00000 0.00001 0.00001 2.22231 A31 1.49301 0.00000 0.00000 -0.00001 -0.00001 1.49301 A32 2.14097 0.00001 0.00000 0.00006 0.00006 2.14103 A33 1.57959 0.00000 0.00000 0.00001 0.00001 1.57959 A34 1.98648 0.00000 0.00000 0.00002 0.00002 1.98650 A35 2.07703 0.00000 0.00000 0.00001 0.00001 2.07704 A36 2.07474 -0.00001 0.00000 -0.00006 -0.00006 2.07468 A37 2.10297 0.00002 0.00000 0.00011 0.00011 2.10308 A38 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A39 2.06292 -0.00001 0.00000 -0.00005 -0.00005 2.06287 A40 1.77765 -0.00001 0.00000 -0.00005 -0.00005 1.77761 A41 0.76067 0.00001 0.00000 0.00005 0.00005 0.76071 A42 2.22216 0.00000 0.00000 0.00001 0.00001 2.22217 A43 1.51972 0.00000 0.00000 0.00002 0.00002 1.51974 A44 1.43588 0.00000 0.00000 -0.00005 -0.00005 1.43583 A45 1.57955 -0.00002 0.00000 -0.00007 -0.00007 1.57948 A46 1.49286 0.00001 0.00000 0.00005 0.00005 1.49291 A47 2.14105 0.00000 0.00000 -0.00005 -0.00005 2.14100 A48 2.07719 -0.00001 0.00000 -0.00009 -0.00009 2.07710 A49 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A50 1.98645 0.00001 0.00000 0.00012 0.00012 1.98657 D1 -3.10307 0.00001 0.00000 0.00021 0.00021 -3.10287 D2 -0.31574 0.00001 0.00000 0.00013 0.00013 -0.31562 D3 0.62456 0.00000 0.00000 0.00014 0.00014 0.62470 D4 -2.87130 0.00000 0.00000 0.00006 0.00006 -2.87124 D5 -1.19495 0.00000 0.00000 0.00009 0.00009 -1.19486 D6 1.59238 0.00000 0.00000 0.00001 0.00001 1.59239 D7 -1.17502 0.00001 0.00000 0.00019 0.00019 -1.17484 D8 1.61231 0.00001 0.00000 0.00011 0.00011 1.61241 D9 -1.61603 0.00000 0.00000 0.00007 0.00007 -1.61596 D10 1.17130 0.00000 0.00000 -0.00001 -0.00001 1.17129 D11 0.95966 -0.00001 0.00000 -0.00009 -0.00009 0.95957 D12 3.10311 -0.00001 0.00000 -0.00018 -0.00018 3.10293 D13 -0.62495 -0.00001 0.00000 -0.00014 -0.00014 -0.62509 D14 1.19501 0.00000 0.00000 -0.00009 -0.00009 1.19492 D15 1.17495 -0.00001 0.00000 -0.00011 -0.00011 1.17483 D16 1.61619 0.00000 0.00000 -0.00010 -0.00010 1.61609 D17 0.31576 0.00000 0.00000 -0.00007 -0.00007 0.31568 D18 2.87089 0.00000 0.00000 -0.00004 -0.00004 2.87085 D19 -1.59234 0.00000 0.00000 0.00001 0.00001 -1.59233 D20 -1.61240 0.00000 0.00000 -0.00001 -0.00001 -1.61241 D21 -1.17116 0.00000 0.00000 0.00000 0.00000 -1.17116 D22 -0.95951 0.00001 0.00000 0.00006 0.00006 -0.95945 D23 1.19489 0.00000 0.00000 0.00003 0.00003 1.19492 D24 -1.59214 0.00000 0.00000 0.00000 0.00000 -1.59214 D25 1.17484 0.00000 0.00000 -0.00001 -0.00001 1.17484 D26 -1.61219 0.00000 0.00000 -0.00003 -0.00003 -1.61222 D27 1.61607 0.00000 0.00000 0.00003 0.00003 1.61610 D28 -1.17096 0.00000 0.00000 0.00000 0.00000 -1.17096 D29 3.10279 0.00000 0.00000 0.00003 0.00003 3.10282 D30 0.31576 0.00000 0.00000 0.00000 0.00000 0.31576 D31 -0.62510 0.00000 0.00000 -0.00002 -0.00002 -0.62512 D32 2.87105 0.00000 0.00000 -0.00005 -0.00005 2.87101 D33 -1.19495 0.00001 0.00000 0.00003 0.00003 -1.19492 D34 -1.17491 0.00000 0.00000 -0.00001 -0.00001 -1.17492 D35 -1.61613 0.00001 0.00000 0.00005 0.00005 -1.61609 D36 -3.10265 0.00001 0.00000 0.00003 0.00003 -3.10262 D37 0.62509 -0.00001 0.00000 -0.00007 -0.00007 0.62502 D38 1.59208 0.00001 0.00000 0.00006 0.00006 1.59213 D39 1.61211 0.00000 0.00000 0.00002 0.00002 1.61213 D40 1.17089 0.00001 0.00000 0.00008 0.00008 1.17096 D41 -0.31563 0.00001 0.00000 0.00006 0.00006 -0.31557 D42 -2.87108 -0.00001 0.00000 -0.00004 -0.00004 -2.87112 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000420 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-3.637521D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0206 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4572 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3925 -DE/DX = 0.0 ! ! R7 R(2,13) 2.4577 -DE/DX = 0.0 ! ! R8 R(3,13) 2.3921 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R11 R(5,7) 1.076 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R13 R(5,9) 2.0203 -DE/DX = 0.0 ! ! R14 R(5,10) 2.457 -DE/DX = 0.0 ! ! R15 R(5,11) 2.3922 -DE/DX = 0.0 ! ! R16 R(7,9) 2.4572 -DE/DX = 0.0 ! ! R17 R(8,9) 2.3921 -DE/DX = 0.0 ! ! R18 R(9,10) 1.076 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R20 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3893 -DE/DX = -0.0001 ! ! R22 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R23 R(13,15) 1.076 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8166 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9959 -DE/DX = 0.0 ! ! A3 A(2,1,15) 87.1003 -DE/DX = 0.0 ! ! A4 A(2,1,16) 85.5676 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.8909 -DE/DX = 0.0 ! ! A6 A(3,1,15) 82.2439 -DE/DX = 0.0 ! ! A7 A(3,1,16) 122.6451 -DE/DX = 0.0 ! ! A8 A(4,1,13) 101.8376 -DE/DX = 0.0 ! ! A9 A(4,1,15) 127.3149 -DE/DX = 0.0 ! ! A10 A(4,1,16) 90.4865 -DE/DX = 0.0 ! ! A11 A(15,1,16) 43.5858 -DE/DX = 0.0 ! ! A12 A(1,4,5) 120.5046 -DE/DX = 0.0 ! ! A13 A(1,4,6) 118.194 -DE/DX = 0.0 ! ! A14 A(5,4,6) 118.1893 -DE/DX = 0.0 ! ! A15 A(4,5,7) 119.0021 -DE/DX = 0.0 ! ! A16 A(4,5,8) 118.8727 -DE/DX = 0.0 ! ! A17 A(4,5,9) 101.8519 -DE/DX = 0.0 ! ! A18 A(4,5,10) 127.3295 -DE/DX = 0.0 ! ! A19 A(4,5,11) 90.5021 -DE/DX = 0.0 ! ! A20 A(7,5,8) 113.8157 -DE/DX = 0.0 ! ! A21 A(7,5,10) 87.0919 -DE/DX = 0.0 ! ! A22 A(7,5,11) 85.5538 -DE/DX = 0.0 ! ! A23 A(8,5,10) 82.2601 -DE/DX = 0.0 ! ! A24 A(8,5,11) 122.6685 -DE/DX = 0.0 ! ! A25 A(10,5,11) 43.5904 -DE/DX = 0.0 ! ! A26 A(5,9,12) 101.8542 -DE/DX = 0.0 ! ! A27 A(7,9,8) 43.588 -DE/DX = 0.0 ! ! A28 A(7,9,10) 87.0826 -DE/DX = 0.0 ! ! A29 A(7,9,11) 82.2617 -DE/DX = 0.0 ! ! A30 A(7,9,12) 127.3288 -DE/DX = 0.0 ! ! A31 A(8,9,10) 85.5434 -DE/DX = 0.0 ! ! A32 A(8,9,11) 122.6686 -DE/DX = 0.0 ! ! A33 A(8,9,12) 90.5036 -DE/DX = 0.0 ! ! A34 A(10,9,11) 113.8168 -DE/DX = 0.0 ! ! A35 A(10,9,12) 119.0048 -DE/DX = 0.0 ! ! A36 A(11,9,12) 118.8738 -DE/DX = 0.0 ! ! A37 A(9,12,13) 120.491 -DE/DX = 0.0 ! ! A38 A(9,12,14) 118.1942 -DE/DX = 0.0 ! ! A39 A(13,12,14) 118.1967 -DE/DX = 0.0 ! ! A40 A(1,13,12) 101.8519 -DE/DX = 0.0 ! ! A41 A(2,13,3) 43.583 -DE/DX = 0.0 ! ! A42 A(2,13,12) 127.3203 -DE/DX = 0.0 ! ! A43 A(2,13,15) 87.0735 -DE/DX = 0.0 ! ! A44 A(2,13,16) 82.2698 -DE/DX = 0.0 ! ! A45 A(3,13,12) 90.5015 -DE/DX = 0.0 ! ! A46 A(3,13,15) 85.5346 -DE/DX = 0.0 ! ! A47 A(3,13,16) 122.6731 -DE/DX = 0.0 ! ! A48 A(12,13,15) 119.014 -DE/DX = 0.0 ! ! A49 A(12,13,16) 118.8712 -DE/DX = 0.0 ! ! A50 A(15,13,16) 113.8152 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7931 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0907 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.7845 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.5131 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -68.4655 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 91.2368 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) -67.3239 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) 92.3785 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) -92.5917 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) 67.1106 -DE/DX = 0.0 ! ! D11 D(4,1,13,12) 54.9845 -DE/DX = 0.0 ! ! D12 D(1,4,5,7) 177.7949 -DE/DX = 0.0 ! ! D13 D(1,4,5,8) -35.8069 -DE/DX = 0.0 ! ! D14 D(1,4,5,9) 68.4688 -DE/DX = 0.0 ! ! D15 D(1,4,5,10) 67.3194 -DE/DX = 0.0 ! ! D16 D(1,4,5,11) 92.601 -DE/DX = 0.0 ! ! D17 D(6,4,5,7) 18.0916 -DE/DX = 0.0 ! ! D18 D(6,4,5,8) 164.4899 -DE/DX = 0.0 ! ! D19 D(6,4,5,9) -91.2344 -DE/DX = 0.0 ! ! D20 D(6,4,5,10) -92.3838 -DE/DX = 0.0 ! ! D21 D(6,4,5,11) -67.1023 -DE/DX = 0.0 ! ! D22 D(4,5,9,12) -54.9757 -DE/DX = 0.0 ! ! D23 D(5,9,12,13) 68.4623 -DE/DX = 0.0 ! ! D24 D(5,9,12,14) -91.2227 -DE/DX = 0.0 ! ! D25 D(7,9,12,13) 67.3134 -DE/DX = 0.0 ! ! D26 D(7,9,12,14) -92.3717 -DE/DX = 0.0 ! ! D27 D(8,9,12,13) 92.5939 -DE/DX = 0.0 ! ! D28 D(8,9,12,14) -67.0912 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 177.7767 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 18.0916 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) -35.8156 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) 164.4993 -DE/DX = 0.0 ! ! D33 D(9,12,13,1) -68.4654 -DE/DX = 0.0 ! ! D34 D(9,12,13,2) -67.3174 -DE/DX = 0.0 ! ! D35 D(9,12,13,3) -92.5976 -DE/DX = 0.0 ! ! D36 D(9,12,13,15) -177.7688 -DE/DX = 0.0 ! ! D37 D(9,12,13,16) 35.8148 -DE/DX = 0.0 ! ! D38 D(14,12,13,1) 91.2192 -DE/DX = 0.0 ! ! D39 D(14,12,13,2) 92.3672 -DE/DX = 0.0 ! ! D40 D(14,12,13,3) 67.087 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -18.0842 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -164.5006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065574 0.245902 0.000000 2 1 0 -0.259487 1.165061 0.455236 3 1 0 0.220096 0.318040 -1.060577 4 6 0 -0.368533 -0.960697 0.534515 5 6 0 0.068078 -2.166517 0.000096 6 1 0 -0.760432 -0.961094 1.536454 7 1 0 -0.255053 -3.086354 0.455329 8 1 0 0.222309 -2.238228 -1.060581 9 6 0 2.022012 -2.164676 0.513579 10 1 0 2.346659 -3.083968 0.058316 11 1 0 1.867920 -2.236646 1.574273 12 6 0 2.456428 -0.958068 -0.020901 13 6 0 2.019801 0.247634 0.513695 14 1 0 2.848180 -0.957674 -1.022888 15 1 0 2.342556 1.167661 0.058574 16 1 0 1.865574 0.319152 1.574421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 H 1.074199 1.801425 0.000000 4 C 1.389257 2.130029 2.127433 0.000000 5 C 2.412420 3.378441 2.705764 1.389329 0.000000 6 H 2.121277 2.437317 3.056499 1.075856 2.121290 7 H 3.378470 4.251417 3.756812 2.130156 1.075988 8 H 2.705605 3.756621 2.556269 2.127325 1.074228 9 C 3.146792 4.036804 3.448006 2.676697 2.020279 10 H 4.036680 5.000379 4.165075 3.479556 2.457038 11 H 3.448163 4.165299 4.022957 2.776844 2.392150 12 C 2.676969 3.480025 2.776789 2.879045 2.676753 13 C 2.020616 2.457691 2.392118 2.676684 3.146606 14 H 3.199655 4.043321 2.921591 3.573899 3.199494 15 H 2.457177 2.632105 2.545426 3.479430 4.036510 16 H 2.392523 2.546374 3.106576 2.776806 3.447904 6 7 8 9 10 6 H 0.000000 7 H 2.437410 0.000000 8 H 3.056377 1.801437 0.000000 9 C 3.199512 2.457216 2.392137 0.000000 10 H 4.042957 2.631830 2.545598 1.075992 0.000000 11 H 2.921763 2.545791 3.106524 1.074242 1.801464 12 C 3.574011 3.479731 2.776874 1.389348 2.130205 13 C 3.199493 4.036563 3.448019 2.412311 3.378428 14 H 4.424062 4.043075 2.921718 2.121353 2.437550 15 H 4.042804 5.000163 4.165097 3.378498 4.251631 16 H 2.921708 4.164961 4.022903 2.705413 3.756493 11 12 13 14 15 11 H 0.000000 12 C 2.127365 0.000000 13 C 2.705465 1.389300 0.000000 14 H 3.056456 1.075847 2.121336 0.000000 15 H 3.756585 2.130260 1.075991 2.437676 0.000000 16 H 2.555799 2.127311 1.074263 3.056438 1.801464 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 0.978305 -1.205307 -0.256836 2 1 0 1.303365 -2.124466 0.198400 3 1 0 0.823783 -1.277445 -1.317413 4 6 0 1.412413 0.001292 0.277679 5 6 0 0.975803 1.207112 -0.256740 6 1 0 1.804312 0.001688 1.279618 7 1 0 1.298935 2.126949 0.198493 8 1 0 0.821572 1.278823 -1.317417 9 6 0 -0.978131 1.205273 0.256743 10 1 0 -1.302777 2.124565 -0.198520 11 1 0 -0.824039 1.277243 1.317437 12 6 0 -1.412548 -0.001335 -0.277737 13 6 0 -0.975922 -1.207037 0.256859 14 1 0 -1.804300 -0.001728 -1.279724 15 1 0 -1.298678 -2.127064 -0.198262 16 1 0 -0.821695 -1.278555 1.317585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905892 4.0336658 2.4716429 1|1|UNPC-CHWS-109|FOpt|RHF|3-21G|C6H10|LKB110|01-Feb-2013|0||# opt=mod redundant hf/3-21g geom=connectivity||Chair_TS_freeze_Coord||0,1|C,0.0 6557377,0.24590164,0.|H,-0.25948723,1.16506064,0.455236|H,0.22009577,0 .31803964,-1.060577|C,-0.36853323,-0.96069736,0.534515|C,0.06807777,-2 .16651736,0.000096|H,-0.76043223,-0.96109436,1.536454|H,-0.25505323,-3 .08635436,0.455329|H,0.22230877,-2.23822836,-1.060581|C,2.02201177,-2. 16467636,0.513579|H,2.34665877,-3.08396836,0.058316|H,1.86791977,-2.23 664636,1.574273|C,2.45642777,-0.95806836,-0.020901|C,2.01980077,0.2476 3364,0.513695|H,2.84817977,-0.95767436,-1.022888|H,2.34255577,1.167660 64,0.058574|H,1.86557377,0.31915164,1.574421||Version=EM64W-G09RevC.01 |State=1-A|HF=-231.6193224|RMSD=8.145e-009|RMSF=2.549e-005|Dipole=-0.0 003251,0.0000423,0.0000344|Quadrupole=-4.0220133,2.4697328,1.5522805,- 0.0066746,-1.5061409,-0.0018934|PG=C01 [X(C6H10)]||@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 01 16:53:22 2013.