Entering Link 1 = C:\G09W\l1.exe PID= 2148. 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_2ndOpt.chk -------------------------------------------------------- # opt=(modredundant,noeigen) rhf/3-21g geom=connectivity -------------------------------------------------------- 1/11=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=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97668 1.20641 0.25714 C 1.41249 0.0006 -0.27764 H 1.30012 2.12621 -0.19796 H 0.82206 1.27798 1.31781 H 1.80426 0.0011 -1.27962 C 0.97749 -1.20597 0.25638 H 0.82386 -1.27831 1.31709 H 1.30139 -2.12521 -0.19951 C -0.97748 1.2058 -0.25711 C -1.4125 -0.00029 0.27762 H -1.30144 2.12549 0.19783 H -0.82275 1.27739 -1.31771 H -1.80443 -0.00007 1.27954 C -0.9767 -1.20653 -0.25636 H -0.82293 -1.2787 -1.31709 H -1.30004 -2.12602 0.19944 The following ModRedundant input section has been read: B 1 9 F B 6 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 estimate D2E/DX2 ! ! R2 R(1,3) 1.076 estimate D2E/DX2 ! ! R3 R(1,4) 1.0743 estimate D2E/DX2 ! ! R4 R(1,9) 2.0207 Frozen ! ! R5 R(1,11) 2.4572 estimate D2E/DX2 ! ! R6 R(1,12) 2.3923 estimate D2E/DX2 ! ! R7 R(2,5) 1.0758 estimate D2E/DX2 ! ! R8 R(2,6) 1.3893 estimate D2E/DX2 ! ! R9 R(3,9) 2.4573 estimate D2E/DX2 ! ! R10 R(4,9) 2.3925 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) 2.0203 Frozen ! ! R14 R(6,15) 2.3922 estimate D2E/DX2 ! ! R15 R(6,16) 2.457 estimate D2E/DX2 ! ! R16 R(7,14) 2.3923 estimate D2E/DX2 ! ! R17 R(8,14) 2.457 estimate D2E/DX2 ! ! R18 R(9,10) 1.3892 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) 1.0758 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) 119.004 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.8856 estimate D2E/DX2 ! ! A3 A(2,1,9) 101.8382 estimate D2E/DX2 ! ! A4 A(2,1,11) 127.315 estimate D2E/DX2 ! ! A5 A(2,1,12) 90.4756 estimate D2E/DX2 ! ! A6 A(3,1,4) 113.8233 estimate D2E/DX2 ! ! A7 A(3,1,11) 87.062 estimate D2E/DX2 ! ! A8 A(3,1,12) 85.544 estimate D2E/DX2 ! ! A9 A(4,1,11) 82.2685 estimate D2E/DX2 ! ! A10 A(4,1,12) 122.6648 estimate D2E/DX2 ! ! A11 A(11,1,12) 43.5869 estimate D2E/DX2 ! ! A12 A(1,2,5) 118.1868 estimate D2E/DX2 ! ! A13 A(1,2,6) 120.5059 estimate D2E/DX2 ! ! A14 A(5,2,6) 118.1906 estimate D2E/DX2 ! ! A15 A(2,6,7) 118.8684 estimate D2E/DX2 ! ! A16 A(2,6,8) 119.0021 estimate D2E/DX2 ! ! A17 A(2,6,14) 101.8612 estimate D2E/DX2 ! ! A18 A(2,6,15) 90.5288 estimate D2E/DX2 ! ! A19 A(2,6,16) 127.3389 estimate D2E/DX2 ! ! A20 A(7,6,8) 113.8213 estimate D2E/DX2 ! ! A21 A(7,6,15) 122.6697 estimate D2E/DX2 ! ! A22 A(7,6,16) 82.2471 estimate D2E/DX2 ! ! A23 A(8,6,15) 85.5209 estimate D2E/DX2 ! ! A24 A(8,6,16) 87.0942 estimate D2E/DX2 ! ! A25 A(15,6,16) 43.5915 estimate D2E/DX2 ! ! A26 A(1,9,10) 101.8376 estimate D2E/DX2 ! ! A27 A(3,9,4) 43.5875 estimate D2E/DX2 ! ! A28 A(3,9,10) 127.3141 estimate D2E/DX2 ! ! A29 A(3,9,11) 87.0613 estimate D2E/DX2 ! ! A30 A(3,9,12) 82.2582 estimate D2E/DX2 ! ! A31 A(4,9,10) 90.4781 estimate D2E/DX2 ! ! A32 A(4,9,11) 85.5463 estimate D2E/DX2 ! ! A33 A(4,9,12) 122.6551 estimate D2E/DX2 ! ! A34 A(10,9,11) 119.0161 estimate D2E/DX2 ! ! A35 A(10,9,12) 118.8824 estimate D2E/DX2 ! ! A36 A(11,9,12) 113.8194 estimate D2E/DX2 ! ! A37 A(9,10,13) 118.1888 estimate D2E/DX2 ! ! A38 A(9,10,14) 120.5067 estimate D2E/DX2 ! ! A39 A(13,10,14) 118.1902 estimate D2E/DX2 ! ! A40 A(6,14,10) 101.8664 estimate D2E/DX2 ! ! A41 A(7,14,8) 43.5903 estimate D2E/DX2 ! ! A42 A(7,14,10) 90.5356 estimate D2E/DX2 ! ! A43 A(7,14,15) 122.6633 estimate D2E/DX2 ! ! A44 A(7,14,16) 85.5218 estimate D2E/DX2 ! ! A45 A(8,14,10) 127.3437 estimate D2E/DX2 ! ! A46 A(8,14,15) 82.2422 estimate D2E/DX2 ! ! A47 A(8,14,16) 87.0938 estimate D2E/DX2 ! ! A48 A(10,14,15) 118.8655 estimate D2E/DX2 ! ! A49 A(10,14,16) 119.005 estimate D2E/DX2 ! ! A50 A(15,14,16) 113.8211 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -18.0794 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -177.7677 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -164.5212 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 35.7906 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 91.2118 estimate D2E/DX2 ! ! D6 D(9,1,2,6) -68.4765 estimate D2E/DX2 ! ! D7 D(11,1,2,5) 92.3394 estimate D2E/DX2 ! ! D8 D(11,1,2,6) -67.3489 estimate D2E/DX2 ! ! D9 D(12,1,2,5) 67.0886 estimate D2E/DX2 ! ! D10 D(12,1,2,6) -92.5997 estimate D2E/DX2 ! ! D11 D(2,1,9,10) 55.0132 estimate D2E/DX2 ! ! D12 D(1,2,6,7) -35.8451 estimate D2E/DX2 ! ! D13 D(1,2,6,8) 177.7525 estimate D2E/DX2 ! ! D14 D(1,2,6,14) 68.4408 estimate D2E/DX2 ! ! D15 D(1,2,6,15) 92.5813 estimate D2E/DX2 ! ! D16 D(1,2,6,16) 67.2652 estimate D2E/DX2 ! ! D17 D(5,2,6,7) 164.4674 estimate D2E/DX2 ! ! D18 D(5,2,6,8) 18.065 estimate D2E/DX2 ! ! D19 D(5,2,6,14) -91.2467 estimate D2E/DX2 ! ! D20 D(5,2,6,15) -67.1062 estimate D2E/DX2 ! ! D21 D(5,2,6,16) -92.4222 estimate D2E/DX2 ! ! D22 D(2,6,14,10) -54.9252 estimate D2E/DX2 ! ! D23 D(1,9,10,13) 91.2224 estimate D2E/DX2 ! ! D24 D(1,9,10,14) -68.4733 estimate D2E/DX2 ! ! D25 D(3,9,10,13) 92.3568 estimate D2E/DX2 ! ! D26 D(3,9,10,14) -67.3389 estimate D2E/DX2 ! ! D27 D(4,9,10,13) 67.099 estimate D2E/DX2 ! ! D28 D(4,9,10,14) -92.5967 estimate D2E/DX2 ! ! D29 D(11,9,10,13) -18.0726 estimate D2E/DX2 ! ! D30 D(11,9,10,14) -177.7683 estimate D2E/DX2 ! ! D31 D(12,9,10,13) -164.5223 estimate D2E/DX2 ! ! D32 D(12,9,10,14) 35.782 estimate D2E/DX2 ! ! D33 D(9,10,14,6) 68.4407 estimate D2E/DX2 ! ! D34 D(9,10,14,7) 92.5804 estimate D2E/DX2 ! ! D35 D(9,10,14,8) 67.2625 estimate D2E/DX2 ! ! D36 D(9,10,14,15) -35.8416 estimate D2E/DX2 ! ! D37 D(9,10,14,16) 177.7563 estimate D2E/DX2 ! ! D38 D(13,10,14,6) -91.2547 estimate D2E/DX2 ! ! D39 D(13,10,14,7) -67.115 estimate D2E/DX2 ! ! D40 D(13,10,14,8) -92.4329 estimate D2E/DX2 ! ! D41 D(13,10,14,15) 164.463 estimate D2E/DX2 ! ! D42 D(13,10,14,16) 18.0608 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 0.976683 1.206411 0.257141 2 6 0 1.412486 0.000595 -0.277638 3 1 0 1.300124 2.126208 -0.197957 4 1 0 0.822057 1.277984 1.317809 5 1 0 1.804258 0.001102 -1.279619 6 6 0 0.977489 -1.205970 0.256375 7 1 0 0.823860 -1.278307 1.317086 8 1 0 1.301388 -2.125212 -0.199511 9 6 0 -0.977481 1.205800 -0.257107 10 6 0 -1.412496 -0.000286 0.277622 11 1 0 -1.301439 2.125489 0.197829 12 1 0 -0.822746 1.277391 -1.317709 13 1 0 -1.804431 -0.000070 1.279540 14 6 0 -0.976698 -1.206529 -0.256362 15 1 0 -0.822933 -1.278695 -1.317088 16 1 0 -1.300038 -2.126022 0.199435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389210 0.000000 3 H 1.075990 2.130072 0.000000 4 H 1.074266 2.127388 1.801549 0.000000 5 H 2.121151 1.075849 2.437257 3.056432 0.000000 6 C 2.412381 1.389313 3.378450 2.705703 2.121284 7 H 2.705672 2.127255 3.756715 2.556292 3.056296 8 H 3.378413 2.130141 4.251420 3.756829 2.437360 9 C 2.020695 2.676730 2.457262 2.392469 3.199203 10 C 2.676698 2.879034 3.479434 2.776543 3.573865 11 H 2.457247 3.479459 2.631497 2.545949 4.042428 12 H 2.392308 2.776368 2.545764 3.106659 2.920876 13 H 3.199295 3.573984 4.042563 2.921186 4.424018 14 C 3.146691 2.676901 4.036640 3.447657 3.199866 15 H 3.448560 2.777434 4.165716 4.023094 2.922570 16 H 4.036322 3.479639 5.000022 4.164289 4.043379 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.075987 1.801485 0.000000 9 C 3.146777 3.448724 4.036360 0.000000 10 C 2.676967 2.777609 3.479674 1.389178 0.000000 11 H 4.036776 4.165988 5.000105 1.075985 2.130169 12 H 3.447560 4.023065 4.164135 1.074218 2.127286 13 H 3.200022 2.922878 4.043505 2.121144 1.075850 14 C 2.020333 2.392258 2.457008 2.412329 1.389274 15 H 2.392194 3.106574 2.545252 2.705579 2.127208 16 H 2.457004 2.545330 2.631839 3.378389 2.130144 11 12 13 14 15 11 H 0.000000 12 H 1.801464 0.000000 13 H 2.437437 3.056356 0.000000 14 C 3.378475 2.705553 2.121245 0.000000 15 H 3.756649 2.556086 3.056255 1.074240 0.000000 16 H 4.251512 3.756695 2.437357 1.075996 1.801509 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 -0.976685 -1.206409 0.257141 2 6 0 -1.412486 -0.000593 -0.277638 3 1 0 -1.300128 -2.126206 -0.197957 4 1 0 -0.822059 -1.277983 1.317809 5 1 0 -1.804258 -0.001099 -1.279619 6 6 0 -0.977487 1.205972 0.256375 7 1 0 -0.823858 1.278308 1.317086 8 1 0 -1.301384 2.125214 -0.199511 9 6 0 0.977479 -1.205802 -0.257107 10 6 0 1.412496 0.000283 0.277622 11 1 0 1.301435 -2.125491 0.197829 12 1 0 0.822744 -1.277393 -1.317709 13 1 0 1.804431 0.000067 1.279540 14 6 0 0.976700 1.206527 -0.256362 15 1 0 0.822935 1.278693 -1.317088 16 1 0 1.300042 2.126020 0.199435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907149 4.0336175 2.4715958 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 231.7592629982 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) = -231.619322438 A.U. after 11 cycles Convg = 0.4267D-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 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03226 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52887 -0.50792 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20675 0.28001 0.28798 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34110 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41869 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57358 0.88002 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12132 1.14692 1.20027 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29577 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48851 1.61268 1.62742 1.67687 Alpha virt. eigenvalues -- 1.77723 1.95837 2.00057 2.28246 2.30805 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373147 0.438568 0.387643 0.397084 -0.042391 -0.112839 2 C 0.438568 5.303737 -0.044497 -0.049715 0.407695 0.438330 3 H 0.387643 -0.044497 0.471751 -0.024072 -0.002379 0.003386 4 H 0.397084 -0.049715 -0.024072 0.474364 0.002274 0.000557 5 H -0.042391 0.407695 -0.002379 0.002274 0.468741 -0.042374 6 C -0.112839 0.438330 0.003386 0.000557 -0.042374 5.373087 7 H 0.000554 -0.049734 -0.000042 0.001854 0.002274 0.397076 8 H 0.003386 -0.044487 -0.000062 -0.000042 -0.002379 0.387641 9 C 0.093166 -0.055804 -0.010541 -0.020987 0.000214 -0.018452 10 C -0.055807 -0.052655 0.001083 -0.006392 0.000010 -0.055783 11 H -0.010539 0.001083 -0.000292 -0.000562 -0.000016 0.000187 12 H -0.020995 -0.006395 -0.000562 0.000959 0.000399 0.000461 13 H 0.000213 0.000010 -0.000016 0.000398 0.000004 0.000220 14 C -0.018456 -0.055795 0.000187 0.000461 0.000220 0.093484 15 H 0.000460 -0.006380 -0.000011 -0.000005 0.000397 -0.021008 16 H 0.000187 0.001084 0.000000 -0.000011 -0.000016 -0.010563 7 8 9 10 11 12 1 C 0.000554 0.003386 0.093166 -0.055807 -0.010539 -0.020995 2 C -0.049734 -0.044487 -0.055804 -0.052655 0.001083 -0.006395 3 H -0.000042 -0.000062 -0.010541 0.001083 -0.000292 -0.000562 4 H 0.001854 -0.000042 -0.020987 -0.006392 -0.000562 0.000959 5 H 0.002274 -0.002379 0.000214 0.000010 -0.000016 0.000399 6 C 0.397076 0.387641 -0.018452 -0.055783 0.000187 0.000461 7 H 0.474393 -0.024074 0.000460 -0.006375 -0.000011 -0.000005 8 H -0.024074 0.471789 0.000187 0.001084 0.000000 -0.000011 9 C 0.000460 0.000187 5.373113 0.438572 0.387647 0.397092 10 C -0.006375 0.001084 0.438572 5.303740 -0.044478 -0.049730 11 H -0.000011 0.000000 0.387647 -0.044478 0.471724 -0.024076 12 H -0.000005 -0.000011 0.397092 -0.049730 -0.024076 0.474371 13 H 0.000396 -0.000016 -0.042385 0.407692 -0.002377 0.002274 14 C -0.021001 -0.010563 -0.112845 0.438327 0.003384 0.000558 15 H 0.000959 -0.000564 0.000555 -0.049747 -0.000042 0.001855 16 H -0.000564 -0.000292 0.003386 -0.044485 -0.000062 -0.000042 13 14 15 16 1 C 0.000213 -0.018456 0.000460 0.000187 2 C 0.000010 -0.055795 -0.006380 0.001084 3 H -0.000016 0.000187 -0.000011 0.000000 4 H 0.000398 0.000461 -0.000005 -0.000011 5 H 0.000004 0.000220 0.000397 -0.000016 6 C 0.000220 0.093484 -0.021008 -0.010563 7 H 0.000396 -0.021001 0.000959 -0.000564 8 H -0.000016 -0.010563 -0.000564 -0.000292 9 C -0.042385 -0.112845 0.000555 0.003386 10 C 0.407692 0.438327 -0.049747 -0.044485 11 H -0.002377 0.003384 -0.000042 -0.000062 12 H 0.002274 0.000558 0.001855 -0.000042 13 H 0.468733 -0.042373 0.002275 -0.002380 14 C -0.042373 5.373092 0.397083 0.387647 15 H 0.002275 0.397083 0.474413 -0.024073 16 H -0.002380 0.387647 -0.024073 0.471778 Mulliken atomic charges: 1 1 C -0.433382 2 C -0.225044 3 H 0.218423 4 H 0.223834 5 H 0.207328 6 C -0.433409 7 H 0.223840 8 H 0.218403 9 C -0.433378 10 C -0.225053 11 H 0.218431 12 H 0.223847 13 H 0.207333 14 C -0.433409 15 H 0.223833 16 H 0.218405 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008875 2 C -0.017716 6 C 0.008834 9 C 0.008900 10 C -0.017720 14 C 0.008828 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3749 YY= -35.6418 ZZ= -36.8763 XY= -0.0029 XZ= 2.0254 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3225 ZZ= 2.0881 XY= -0.0029 XZ= 2.0254 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -0.0071 ZZZ= 0.0002 XYY= 0.0004 XXY= -0.0009 XXZ= 0.0007 XZZ= -0.0008 YZZ= 0.0013 YYZ= 0.0000 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6562 YYYY= -308.2234 ZZZZ= -86.4937 XXXY= -0.0194 XXXZ= 13.2377 YYYX= -0.0076 YYYZ= 0.0048 ZZZX= 2.6532 ZZZY= 0.0010 XXYY= -111.4867 XXZZ= -73.4637 YYZZ= -68.8228 XXYZ= 0.0022 YYXZ= 4.0268 ZZXY= -0.0004 N-N= 2.317592629982D+02 E-N=-1.001859520003D+03 KE= 2.312269378210D+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 0.000056592 -0.000005911 0.000003828 2 6 -0.000006582 0.000023521 -0.000004636 3 1 -0.000004501 0.000006763 0.000007472 4 1 0.000003842 -0.000007900 -0.000025441 5 1 -0.000000795 -0.000001638 -0.000002808 6 6 -0.000057305 0.000004349 -0.000012903 7 1 -0.000013823 -0.000007407 0.000019714 8 1 0.000009855 -0.000006128 0.000010224 9 6 -0.000025148 0.000010718 -0.000002023 10 6 -0.000025724 0.000034701 0.000049830 11 1 -0.000006483 -0.000002866 0.000006872 12 1 -0.000004614 -0.000003803 -0.000013347 13 1 0.000004830 0.000001282 0.000005093 14 6 0.000071185 -0.000035318 -0.000026018 15 1 0.000009100 -0.000012333 -0.000003886 16 1 -0.000010431 0.000001970 -0.000011971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071185 RMS 0.000021424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055546 RMS 0.000008790 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 --- 0.02272 0.02281 0.03266 0.03797 0.04189 Eigenvalues --- 0.05234 0.05333 0.05373 0.05673 0.06340 Eigenvalues --- 0.06383 0.06428 0.06662 0.10179 0.11207 Eigenvalues --- 0.11240 0.12034 0.14070 0.14457 0.14586 Eigenvalues --- 0.14616 0.14902 0.15129 0.15227 0.15293 Eigenvalues --- 0.18100 0.28678 0.28691 0.29201 0.29285 Eigenvalues --- 0.31013 0.32033 0.32554 0.33480 0.36500 Eigenvalues --- 0.36501 0.41455 0.44599 0.47450 0.47451 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=-5.01925001D-08 EMin= 2.27160934D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010209 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 2.62523 -0.00001 0.00000 -0.00003 -0.00003 2.62520 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.03007 -0.00002 0.00000 -0.00006 -0.00006 2.03000 R4 3.81856 0.00001 0.00000 0.00000 0.00000 3.81856 R5 4.64352 0.00001 0.00000 0.00005 0.00005 4.64357 R6 4.52081 0.00001 0.00000 0.00004 0.00004 4.52085 R7 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R8 2.62542 0.00002 0.00000 0.00004 0.00004 2.62547 R9 4.64355 0.00000 0.00000 0.00000 0.00000 4.64355 R10 4.52111 -0.00001 0.00000 -0.00007 -0.00007 4.52104 R11 2.02998 0.00002 0.00000 0.00006 0.00006 2.03004 R12 2.03332 0.00001 0.00000 0.00001 0.00001 2.03334 R13 3.81788 -0.00002 0.00000 0.00000 0.00000 3.81788 R14 4.52059 -0.00001 0.00000 -0.00007 -0.00007 4.52053 R15 4.64306 0.00000 0.00000 0.00010 0.00010 4.64316 R16 4.52071 -0.00001 0.00000 -0.00007 -0.00007 4.52065 R17 4.64307 -0.00001 0.00000 0.00008 0.00008 4.64315 R18 2.62517 0.00001 0.00000 0.00002 0.00002 2.62519 R19 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R20 2.02998 0.00001 0.00000 0.00004 0.00004 2.03001 R21 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R22 2.62535 0.00006 0.00000 0.00012 0.00012 2.62546 R23 2.03002 0.00001 0.00000 0.00002 0.00002 2.03004 R24 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 2.07701 0.00001 0.00000 0.00013 0.00013 2.07714 A2 2.07494 -0.00001 0.00000 -0.00012 -0.00012 2.07482 A3 1.77741 0.00000 0.00000 0.00003 0.00003 1.77744 A4 2.22207 0.00000 0.00000 0.00002 0.00002 2.22209 A5 1.57910 0.00000 0.00000 0.00007 0.00007 1.57917 A6 1.98659 0.00000 0.00000 -0.00001 -0.00001 1.98658 A7 1.51952 -0.00001 0.00000 0.00000 0.00000 1.51952 A8 1.49303 0.00000 0.00000 0.00001 0.00001 1.49304 A9 1.43586 0.00000 0.00000 -0.00002 -0.00002 1.43583 A10 2.14090 0.00000 0.00000 -0.00002 -0.00002 2.14089 A11 0.76074 0.00000 0.00000 0.00001 0.00001 0.76074 A12 2.06275 0.00001 0.00000 0.00004 0.00004 2.06279 A13 2.10322 0.00000 0.00000 -0.00002 -0.00002 2.10320 A14 2.06282 -0.00001 0.00000 -0.00001 -0.00001 2.06281 A15 2.07464 0.00001 0.00000 0.00010 0.00010 2.07475 A16 2.07698 0.00000 0.00000 -0.00001 -0.00001 2.07697 A17 1.77781 0.00000 0.00000 -0.00004 -0.00004 1.77778 A18 1.58003 0.00000 0.00000 -0.00008 -0.00008 1.57995 A19 2.22248 0.00000 0.00000 -0.00005 -0.00005 2.22243 A20 1.98656 -0.00001 0.00000 -0.00006 -0.00006 1.98650 A21 2.14099 0.00000 0.00000 -0.00004 -0.00004 2.14095 A22 1.43548 0.00000 0.00000 -0.00001 -0.00001 1.43547 A23 1.49262 0.00000 0.00000 0.00006 0.00006 1.49269 A24 1.52008 0.00000 0.00000 -0.00001 -0.00001 1.52007 A25 0.76082 0.00000 0.00000 -0.00002 -0.00002 0.76080 A26 1.77740 0.00000 0.00000 0.00005 0.00005 1.77745 A27 0.76075 0.00000 0.00000 -0.00001 -0.00001 0.76074 A28 2.22205 0.00000 0.00000 0.00005 0.00005 2.22210 A29 1.51951 0.00000 0.00000 0.00003 0.00003 1.51953 A30 1.43568 0.00000 0.00000 0.00003 0.00003 1.43570 A31 1.57914 0.00000 0.00000 0.00005 0.00005 1.57919 A32 1.49307 0.00001 0.00000 0.00002 0.00002 1.49309 A33 2.14073 -0.00001 0.00000 0.00001 0.00001 2.14074 A34 2.07722 0.00000 0.00000 -0.00004 -0.00004 2.07718 A35 2.07489 0.00000 0.00000 -0.00004 -0.00004 2.07485 A36 1.98652 0.00001 0.00000 0.00004 0.00004 1.98656 A37 2.06278 0.00001 0.00000 0.00003 0.00003 2.06281 A38 2.10324 -0.00001 0.00000 -0.00005 -0.00005 2.10318 A39 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A40 1.77790 -0.00001 0.00000 -0.00007 -0.00007 1.77783 A41 0.76079 0.00000 0.00000 0.00000 0.00000 0.76079 A42 1.58014 -0.00001 0.00000 -0.00013 -0.00013 1.58001 A43 2.14088 0.00001 0.00000 -0.00002 -0.00002 2.14086 A44 1.49264 0.00000 0.00000 0.00008 0.00008 1.49271 A45 2.22257 0.00000 0.00000 -0.00008 -0.00008 2.22249 A46 1.43540 0.00000 0.00000 -0.00001 -0.00001 1.43539 A47 1.52007 0.00001 0.00000 0.00001 0.00001 1.52008 A48 2.07460 0.00001 0.00000 0.00015 0.00015 2.07474 A49 2.07703 -0.00001 0.00000 -0.00005 -0.00005 2.07698 A50 1.98655 -0.00001 0.00000 -0.00007 -0.00007 1.98649 D1 -0.31555 0.00000 0.00000 0.00002 0.00002 -0.31552 D2 -3.10263 0.00000 0.00000 -0.00001 -0.00001 -3.10264 D3 -2.87144 0.00000 0.00000 0.00004 0.00004 -2.87139 D4 0.62466 0.00000 0.00000 0.00001 0.00001 0.62467 D5 1.59195 0.00001 0.00000 0.00009 0.00009 1.59204 D6 -1.19514 0.00001 0.00000 0.00006 0.00006 -1.19508 D7 1.61163 0.00001 0.00000 0.00017 0.00017 1.61180 D8 -1.17546 0.00001 0.00000 0.00014 0.00014 -1.17532 D9 1.17092 0.00001 0.00000 0.00007 0.00007 1.17098 D10 -1.61617 0.00000 0.00000 0.00003 0.00003 -1.61614 D11 0.96016 0.00000 0.00000 -0.00013 -0.00013 0.96003 D12 -0.62561 0.00000 0.00000 0.00018 0.00018 -0.62543 D13 3.10237 0.00001 0.00000 0.00015 0.00015 3.10252 D14 1.19452 0.00001 0.00000 0.00013 0.00013 1.19464 D15 1.61585 0.00001 0.00000 0.00012 0.00012 1.61597 D16 1.17400 0.00001 0.00000 0.00022 0.00022 1.17422 D17 2.87050 0.00000 0.00000 0.00014 0.00014 2.87064 D18 0.31529 0.00001 0.00000 0.00011 0.00011 0.31540 D19 -1.59255 0.00000 0.00000 0.00008 0.00008 -1.59247 D20 -1.17122 0.00001 0.00000 0.00008 0.00008 -1.17115 D21 -1.61307 0.00001 0.00000 0.00017 0.00017 -1.61290 D22 -0.95863 -0.00001 0.00000 -0.00022 -0.00022 -0.95885 D23 1.59213 0.00000 0.00000 0.00004 0.00004 1.59217 D24 -1.19508 0.00001 0.00000 0.00005 0.00005 -1.19503 D25 1.61193 0.00000 0.00000 0.00003 0.00003 1.61196 D26 -1.17528 0.00000 0.00000 0.00004 0.00004 -1.17524 D27 1.17110 0.00001 0.00000 0.00004 0.00004 1.17114 D28 -1.61612 0.00001 0.00000 0.00006 0.00006 -1.61606 D29 -0.31543 0.00000 0.00000 -0.00001 -0.00001 -0.31544 D30 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D31 -2.87146 0.00000 0.00000 0.00007 0.00007 -2.87139 D32 0.62451 0.00000 0.00000 0.00008 0.00008 0.62459 D33 1.19452 0.00000 0.00000 0.00010 0.00010 1.19462 D34 1.61583 0.00001 0.00000 0.00010 0.00010 1.61593 D35 1.17395 0.00001 0.00000 0.00022 0.00022 1.17417 D36 -0.62555 0.00000 0.00000 0.00015 0.00015 -0.62540 D37 3.10243 0.00001 0.00000 0.00011 0.00011 3.10254 D38 -1.59269 0.00000 0.00000 0.00011 0.00011 -1.59258 D39 -1.17138 0.00001 0.00000 0.00011 0.00011 -1.17127 D40 -1.61326 0.00001 0.00000 0.00023 0.00023 -1.61303 D41 2.87042 0.00000 0.00000 0.00016 0.00016 2.87058 D42 0.31522 0.00001 0.00000 0.00012 0.00012 0.31534 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000407 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-2.509552D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(1,11) 2.4572 -DE/DX = 0.0 ! ! R6 R(1,12) 2.3923 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0758 -DE/DX = 0.0 ! ! R8 R(2,6) 1.3893 -DE/DX = 0.0 ! ! R9 R(3,9) 2.4573 -DE/DX = 0.0 ! ! R10 R(4,9) 2.3925 -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) 2.0203 -DE/DX = 0.0 ! ! R14 R(6,15) 2.3922 -DE/DX = 0.0 ! ! R15 R(6,16) 2.457 -DE/DX = 0.0 ! ! R16 R(7,14) 2.3923 -DE/DX = 0.0 ! ! R17 R(8,14) 2.457 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3892 -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) 1.0758 -DE/DX = 0.0 ! ! R22 R(10,14) 1.3893 -DE/DX = 0.0001 ! ! 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) 119.004 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8856 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8382 -DE/DX = 0.0 ! ! A4 A(2,1,11) 127.315 -DE/DX = 0.0 ! ! A5 A(2,1,12) 90.4756 -DE/DX = 0.0 ! ! A6 A(3,1,4) 113.8233 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.062 -DE/DX = 0.0 ! ! A8 A(3,1,12) 85.544 -DE/DX = 0.0 ! ! A9 A(4,1,11) 82.2685 -DE/DX = 0.0 ! ! A10 A(4,1,12) 122.6648 -DE/DX = 0.0 ! ! A11 A(11,1,12) 43.5869 -DE/DX = 0.0 ! ! A12 A(1,2,5) 118.1868 -DE/DX = 0.0 ! ! A13 A(1,2,6) 120.5059 -DE/DX = 0.0 ! ! A14 A(5,2,6) 118.1906 -DE/DX = 0.0 ! ! A15 A(2,6,7) 118.8684 -DE/DX = 0.0 ! ! A16 A(2,6,8) 119.0021 -DE/DX = 0.0 ! ! A17 A(2,6,14) 101.8612 -DE/DX = 0.0 ! ! A18 A(2,6,15) 90.5288 -DE/DX = 0.0 ! ! A19 A(2,6,16) 127.3389 -DE/DX = 0.0 ! ! A20 A(7,6,8) 113.8213 -DE/DX = 0.0 ! ! A21 A(7,6,15) 122.6697 -DE/DX = 0.0 ! ! A22 A(7,6,16) 82.2471 -DE/DX = 0.0 ! ! A23 A(8,6,15) 85.5209 -DE/DX = 0.0 ! ! A24 A(8,6,16) 87.0942 -DE/DX = 0.0 ! ! A25 A(15,6,16) 43.5915 -DE/DX = 0.0 ! ! A26 A(1,9,10) 101.8376 -DE/DX = 0.0 ! ! A27 A(3,9,4) 43.5875 -DE/DX = 0.0 ! ! A28 A(3,9,10) 127.3141 -DE/DX = 0.0 ! ! A29 A(3,9,11) 87.0613 -DE/DX = 0.0 ! ! A30 A(3,9,12) 82.2582 -DE/DX = 0.0 ! ! A31 A(4,9,10) 90.4781 -DE/DX = 0.0 ! ! A32 A(4,9,11) 85.5463 -DE/DX = 0.0 ! ! A33 A(4,9,12) 122.6551 -DE/DX = 0.0 ! ! A34 A(10,9,11) 119.0161 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.8824 -DE/DX = 0.0 ! ! A36 A(11,9,12) 113.8194 -DE/DX = 0.0 ! ! A37 A(9,10,13) 118.1888 -DE/DX = 0.0 ! ! A38 A(9,10,14) 120.5067 -DE/DX = 0.0 ! ! A39 A(13,10,14) 118.1902 -DE/DX = 0.0 ! ! A40 A(6,14,10) 101.8664 -DE/DX = 0.0 ! ! A41 A(7,14,8) 43.5903 -DE/DX = 0.0 ! ! A42 A(7,14,10) 90.5356 -DE/DX = 0.0 ! ! A43 A(7,14,15) 122.6633 -DE/DX = 0.0 ! ! A44 A(7,14,16) 85.5218 -DE/DX = 0.0 ! ! A45 A(8,14,10) 127.3437 -DE/DX = 0.0 ! ! A46 A(8,14,15) 82.2422 -DE/DX = 0.0 ! ! A47 A(8,14,16) 87.0938 -DE/DX = 0.0 ! ! A48 A(10,14,15) 118.8655 -DE/DX = 0.0 ! ! A49 A(10,14,16) 119.005 -DE/DX = 0.0 ! ! A50 A(15,14,16) 113.8211 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -18.0794 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.7677 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -164.5212 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 35.7906 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 91.2118 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -68.4765 -DE/DX = 0.0 ! ! D7 D(11,1,2,5) 92.3394 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) -67.3489 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) 67.0886 -DE/DX = 0.0 ! ! D10 D(12,1,2,6) -92.5997 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) 55.0132 -DE/DX = 0.0 ! ! D12 D(1,2,6,7) -35.8451 -DE/DX = 0.0 ! ! D13 D(1,2,6,8) 177.7525 -DE/DX = 0.0 ! ! D14 D(1,2,6,14) 68.4408 -DE/DX = 0.0 ! ! D15 D(1,2,6,15) 92.5813 -DE/DX = 0.0 ! ! D16 D(1,2,6,16) 67.2652 -DE/DX = 0.0 ! ! D17 D(5,2,6,7) 164.4674 -DE/DX = 0.0 ! ! D18 D(5,2,6,8) 18.065 -DE/DX = 0.0 ! ! D19 D(5,2,6,14) -91.2467 -DE/DX = 0.0 ! ! D20 D(5,2,6,15) -67.1062 -DE/DX = 0.0 ! ! D21 D(5,2,6,16) -92.4222 -DE/DX = 0.0 ! ! D22 D(2,6,14,10) -54.9252 -DE/DX = 0.0 ! ! D23 D(1,9,10,13) 91.2224 -DE/DX = 0.0 ! ! D24 D(1,9,10,14) -68.4733 -DE/DX = 0.0 ! ! D25 D(3,9,10,13) 92.3568 -DE/DX = 0.0 ! ! D26 D(3,9,10,14) -67.3389 -DE/DX = 0.0 ! ! D27 D(4,9,10,13) 67.099 -DE/DX = 0.0 ! ! D28 D(4,9,10,14) -92.5967 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) -18.0726 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) -177.7683 -DE/DX = 0.0 ! ! D31 D(12,9,10,13) -164.5223 -DE/DX = 0.0 ! ! D32 D(12,9,10,14) 35.782 -DE/DX = 0.0 ! ! D33 D(9,10,14,6) 68.4407 -DE/DX = 0.0 ! ! D34 D(9,10,14,7) 92.5804 -DE/DX = 0.0 ! ! D35 D(9,10,14,8) 67.2625 -DE/DX = 0.0 ! ! D36 D(9,10,14,15) -35.8416 -DE/DX = 0.0 ! ! D37 D(9,10,14,16) 177.7563 -DE/DX = 0.0 ! ! D38 D(13,10,14,6) -91.2547 -DE/DX = 0.0 ! ! D39 D(13,10,14,7) -67.115 -DE/DX = 0.0 ! ! D40 D(13,10,14,8) -92.4329 -DE/DX = 0.0 ! ! D41 D(13,10,14,15) 164.463 -DE/DX = 0.0 ! ! D42 D(13,10,14,16) 18.0608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976683 1.206411 0.257141 2 6 0 1.412486 0.000595 -0.277638 3 1 0 1.300124 2.126208 -0.197957 4 1 0 0.822057 1.277984 1.317809 5 1 0 1.804258 0.001102 -1.279619 6 6 0 0.977489 -1.205970 0.256375 7 1 0 0.823860 -1.278307 1.317086 8 1 0 1.301388 -2.125212 -0.199511 9 6 0 -0.977481 1.205800 -0.257107 10 6 0 -1.412496 -0.000286 0.277622 11 1 0 -1.301439 2.125489 0.197829 12 1 0 -0.822746 1.277391 -1.317709 13 1 0 -1.804431 -0.000070 1.279540 14 6 0 -0.976698 -1.206529 -0.256362 15 1 0 -0.822933 -1.278695 -1.317088 16 1 0 -1.300038 -2.126022 0.199435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389210 0.000000 3 H 1.075990 2.130072 0.000000 4 H 1.074266 2.127388 1.801549 0.000000 5 H 2.121151 1.075849 2.437257 3.056432 0.000000 6 C 2.412381 1.389313 3.378450 2.705703 2.121284 7 H 2.705672 2.127255 3.756715 2.556292 3.056296 8 H 3.378413 2.130141 4.251420 3.756829 2.437360 9 C 2.020695 2.676730 2.457262 2.392469 3.199203 10 C 2.676698 2.879034 3.479434 2.776543 3.573865 11 H 2.457247 3.479459 2.631497 2.545949 4.042428 12 H 2.392308 2.776368 2.545764 3.106659 2.920876 13 H 3.199295 3.573984 4.042563 2.921186 4.424018 14 C 3.146691 2.676901 4.036640 3.447657 3.199866 15 H 3.448560 2.777434 4.165716 4.023094 2.922570 16 H 4.036322 3.479639 5.000022 4.164289 4.043379 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.075987 1.801485 0.000000 9 C 3.146777 3.448724 4.036360 0.000000 10 C 2.676967 2.777609 3.479674 1.389178 0.000000 11 H 4.036776 4.165988 5.000105 1.075985 2.130169 12 H 3.447560 4.023065 4.164135 1.074218 2.127286 13 H 3.200022 2.922878 4.043505 2.121144 1.075850 14 C 2.020333 2.392258 2.457008 2.412329 1.389274 15 H 2.392194 3.106574 2.545252 2.705579 2.127208 16 H 2.457004 2.545330 2.631839 3.378389 2.130144 11 12 13 14 15 11 H 0.000000 12 H 1.801464 0.000000 13 H 2.437437 3.056356 0.000000 14 C 3.378475 2.705553 2.121245 0.000000 15 H 3.756649 2.556086 3.056255 1.074240 0.000000 16 H 4.251512 3.756695 2.437357 1.075996 1.801509 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 -0.976685 -1.206409 0.257141 2 6 0 -1.412486 -0.000593 -0.277638 3 1 0 -1.300128 -2.126206 -0.197957 4 1 0 -0.822059 -1.277983 1.317809 5 1 0 -1.804258 -0.001099 -1.279619 6 6 0 -0.977487 1.205972 0.256375 7 1 0 -0.823858 1.278308 1.317086 8 1 0 -1.301384 2.125214 -0.199511 9 6 0 0.977479 -1.205802 -0.257107 10 6 0 1.412496 0.000283 0.277622 11 1 0 1.301435 -2.125491 0.197829 12 1 0 0.822744 -1.277393 -1.317709 13 1 0 1.804431 0.000067 1.279540 14 6 0 0.976700 1.206527 -0.256362 15 1 0 0.822935 1.278693 -1.317088 16 1 0 1.300042 2.126020 0.199435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907149 4.0336175 2.4715958 1|1|UNPC-CHWS-271|FOpt|RHF|3-21G|C6H10|MF2310|05-Mar-2013|0||# opt=(mo dredundant,noeigen) rhf/3-21g geom=connectivity||Title Card Required|| 0,1|C,0.976683,1.206411,0.257141|C,1.412486,0.000595,-0.277638|H,1.300 124,2.126208,-0.197957|H,0.822057,1.277984,1.317809|H,1.804258,0.00110 2,-1.279619|C,0.977489,-1.20597,0.256375|H,0.82386,-1.278307,1.317086| H,1.301388,-2.125212,-0.199511|C,-0.977481,1.2058,-0.257107|C,-1.41249 6,-0.000286,0.277622|H,-1.301439,2.125489,0.197829|H,-0.822746,1.27739 1,-1.317709|H,-1.804431,-0.00007,1.27954|C,-0.976698,-1.206529,-0.2563 62|H,-0.822933,-1.278695,-1.317088|H,-1.300038,-2.126022,0.199435||Ver sion=EM64W-G09RevC.01|State=1-A|HF=-231.6193224|RMSD=4.267e-009|RMSF=2 .142e-005|Dipole=-0.0000196,0.0003224,-0.0000108|Quadrupole=-4.0226418 ,2.470226,1.5524159,-0.0021448,-1.5058114,-0.0006324|PG=C01 [X(C6H10)] ||@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 15:32:53 2013.