Entering Link 1 = C:\G09W\l1.exe PID= 5460. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 15-Feb-2011 ****************************************** %chk=F:\ines\computational labs\module 3\cope rearangement\reactants and product s\chairboatts\chairts\opt=noeigen\opt_chair_ts631gd.chk --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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; ---------------------- opt_chair_ts_guess631g ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41222 -0.00075 0.27763 H 1.80368 -0.00128 1.27973 C 0.97755 1.20575 -0.25663 C 0.97598 -1.20658 -0.25701 H 0.82332 1.27772 -1.31726 H 1.30187 2.12509 0.19879 H 0.82226 -1.2783 -1.31774 H 1.29946 -2.12635 0.19816 C -1.41234 0.00063 -0.27755 H -1.80456 0.00057 -1.27936 C -0.97623 1.20674 0.2566 C -0.97721 -1.2057 0.25692 H -0.82161 1.27858 1.31721 H -1.2999 2.12635 -0.19876 H -0.82258 -1.27772 1.31757 H -1.30178 -2.12519 -0.19801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0201 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.3915 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.4572 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.076 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.0197 calculate D2E/DX2 analytically ! ! R12 R(4,15) 2.3915 calculate D2E/DX2 analytically ! ! R13 R(4,16) 2.4567 calculate D2E/DX2 analytically ! ! R14 R(5,11) 2.3917 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.4569 calculate D2E/DX2 analytically ! ! R16 R(7,12) 2.3923 calculate D2E/DX2 analytically ! ! R17 R(8,12) 2.4565 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.076 calculate D2E/DX2 analytically ! ! R23 R(12,15) 1.0743 calculate D2E/DX2 analytically ! ! R24 R(12,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1954 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.1818 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.4995 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 118.8696 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 119.0084 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8486 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 90.5011 calculate D2E/DX2 analytically ! ! A8 A(1,3,14) 127.3232 calculate D2E/DX2 analytically ! ! A9 A(5,3,6) 113.8247 calculate D2E/DX2 analytically ! ! A10 A(5,3,13) 122.6653 calculate D2E/DX2 analytically ! ! A11 A(5,3,14) 82.2458 calculate D2E/DX2 analytically ! ! A12 A(6,3,13) 85.5376 calculate D2E/DX2 analytically ! ! A13 A(6,3,14) 87.0934 calculate D2E/DX2 analytically ! ! A14 A(13,3,14) 43.5974 calculate D2E/DX2 analytically ! ! A15 A(1,4,7) 118.8737 calculate D2E/DX2 analytically ! ! A16 A(1,4,8) 118.9944 calculate D2E/DX2 analytically ! ! A17 A(1,4,12) 101.8504 calculate D2E/DX2 analytically ! ! A18 A(1,4,15) 90.4921 calculate D2E/DX2 analytically ! ! A19 A(1,4,16) 127.3307 calculate D2E/DX2 analytically ! ! A20 A(7,4,8) 113.8073 calculate D2E/DX2 analytically ! ! A21 A(7,4,15) 122.7206 calculate D2E/DX2 analytically ! ! A22 A(7,4,16) 82.3034 calculate D2E/DX2 analytically ! ! A23 A(8,4,15) 85.5348 calculate D2E/DX2 analytically ! ! A24 A(8,4,16) 87.0737 calculate D2E/DX2 analytically ! ! A25 A(15,4,16) 43.5963 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 118.1966 calculate D2E/DX2 analytically ! ! A27 A(10,9,12) 118.1872 calculate D2E/DX2 analytically ! ! A28 A(11,9,12) 120.5017 calculate D2E/DX2 analytically ! ! A29 A(3,11,9) 101.8588 calculate D2E/DX2 analytically ! ! A30 A(5,11,6) 43.5964 calculate D2E/DX2 analytically ! ! A31 A(5,11,9) 90.5129 calculate D2E/DX2 analytically ! ! A32 A(5,11,13) 122.644 calculate D2E/DX2 analytically ! ! A33 A(5,11,14) 85.554 calculate D2E/DX2 analytically ! ! A34 A(6,11,9) 127.3371 calculate D2E/DX2 analytically ! ! A35 A(6,11,13) 82.2284 calculate D2E/DX2 analytically ! ! A36 A(6,11,14) 87.1054 calculate D2E/DX2 analytically ! ! A37 A(9,11,13) 118.8712 calculate D2E/DX2 analytically ! ! A38 A(9,11,14) 119.0 calculate D2E/DX2 analytically ! ! A39 A(13,11,14) 113.8265 calculate D2E/DX2 analytically ! ! A40 A(4,12,9) 101.8514 calculate D2E/DX2 analytically ! ! A41 A(7,12,8) 43.5921 calculate D2E/DX2 analytically ! ! A42 A(7,12,9) 90.4996 calculate D2E/DX2 analytically ! ! A43 A(7,12,15) 122.6543 calculate D2E/DX2 analytically ! ! A44 A(7,12,16) 85.5646 calculate D2E/DX2 analytically ! ! A45 A(8,12,9) 127.3358 calculate D2E/DX2 analytically ! ! A46 A(8,12,15) 82.2463 calculate D2E/DX2 analytically ! ! A47 A(8,12,16) 87.0869 calculate D2E/DX2 analytically ! ! A48 A(9,12,15) 118.8885 calculate D2E/DX2 analytically ! ! A49 A(9,12,16) 119.0039 calculate D2E/DX2 analytically ! ! A50 A(15,12,16) 113.8012 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 164.5281 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 18.1046 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2131 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,13) -67.07 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,14) -92.3741 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,5) -35.806 calculate D2E/DX2 analytically ! ! D7 D(4,1,3,6) 177.7705 calculate D2E/DX2 analytically ! ! D8 D(4,1,3,11) 68.4527 calculate D2E/DX2 analytically ! ! D9 D(4,1,3,13) 92.5958 calculate D2E/DX2 analytically ! ! D10 D(4,1,3,14) 67.2918 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) -164.4854 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -18.1175 calculate D2E/DX2 analytically ! ! D13 D(2,1,4,12) 91.188 calculate D2E/DX2 analytically ! ! D14 D(2,1,4,15) 67.0494 calculate D2E/DX2 analytically ! ! D15 D(2,1,4,16) 92.3232 calculate D2E/DX2 analytically ! ! D16 D(3,1,4,7) 35.846 calculate D2E/DX2 analytically ! ! D17 D(3,1,4,8) -177.7861 calculate D2E/DX2 analytically ! ! D18 D(3,1,4,12) -68.4806 calculate D2E/DX2 analytically ! ! D19 D(3,1,4,15) -92.6192 calculate D2E/DX2 analytically ! ! D20 D(3,1,4,16) -67.3453 calculate D2E/DX2 analytically ! ! D21 D(1,3,11,9) -54.9502 calculate D2E/DX2 analytically ! ! D22 D(1,4,12,9) 54.9984 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,3) -91.2573 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,5) -67.1181 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,6) -92.4187 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,13) 164.4971 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,14) 18.0821 calculate D2E/DX2 analytically ! ! D28 D(12,9,11,3) 68.4371 calculate D2E/DX2 analytically ! ! D29 D(12,9,11,5) 92.5763 calculate D2E/DX2 analytically ! ! D30 D(12,9,11,6) 67.2756 calculate D2E/DX2 analytically ! ! D31 D(12,9,11,13) -35.8086 calculate D2E/DX2 analytically ! ! D32 D(12,9,11,14) 177.7765 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,4) 91.2362 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,7) 67.1104 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,8) 92.3809 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,15) -164.4938 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,16) -18.0944 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,4) -68.46 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,7) -92.5858 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,8) -67.3153 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,15) 35.81 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,16) -177.7906 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.412218 -0.000750 0.277628 2 1 0 1.803684 -0.001282 1.279732 3 6 0 0.977553 1.205754 -0.256634 4 6 0 0.975981 -1.206582 -0.257014 5 1 0 0.823323 1.277724 -1.317264 6 1 0 1.301874 2.125095 0.198788 7 1 0 0.822259 -1.278303 -1.317741 8 1 0 1.299459 -2.126345 0.198157 9 6 0 -1.412341 0.000628 -0.277552 10 1 0 -1.804563 0.000567 -1.279357 11 6 0 -0.976226 1.206735 0.256601 12 6 0 -0.977214 -1.205698 0.256917 13 1 0 -0.821610 1.278583 1.317211 14 1 0 -1.299898 2.126345 -0.198765 15 1 0 -0.822579 -1.277716 1.317571 16 1 0 -1.301781 -2.125189 -0.198011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.389252 2.121285 0.000000 4 C 1.389308 2.121187 2.412337 0.000000 5 H 2.127199 3.056363 1.074199 2.705405 0.000000 6 H 2.130166 2.437566 1.076002 3.378466 1.801517 7 H 2.127298 3.056280 2.705662 1.074205 2.556028 8 H 2.130067 2.437200 3.378364 1.076003 3.756447 9 C 2.878604 3.573227 2.676632 2.676165 2.776719 10 H 3.573778 4.423617 3.199783 3.199034 2.922046 11 C 2.676402 3.199063 2.020065 3.146270 2.391750 12 C 2.676138 3.198463 3.146418 2.019677 3.447806 13 H 2.776223 2.920895 2.391501 3.447544 3.105843 14 H 3.479520 4.042892 2.457157 4.036264 2.545440 15 H 2.776048 2.920270 3.447640 2.391484 4.022639 16 H 3.479262 4.042106 4.036581 2.456729 4.165167 6 7 8 9 10 6 H 0.000000 7 H 3.756728 0.000000 8 H 4.251441 1.801344 0.000000 9 C 3.479543 2.776886 3.479105 0.000000 10 H 4.043326 2.921845 4.042494 1.075850 0.000000 11 C 2.456922 3.447973 4.036284 1.389320 2.121356 12 C 4.036310 2.392263 2.456478 1.389321 2.121254 13 H 2.544924 4.022803 4.164703 2.127299 3.056418 14 H 2.631971 4.165008 4.999958 2.130147 2.437478 15 H 4.164625 3.106503 2.544859 2.127534 3.056524 16 H 5.000139 2.546086 2.631235 2.130176 2.437404 11 12 13 14 15 11 C 0.000000 12 C 2.412433 0.000000 13 H 1.074226 2.705566 0.000000 14 H 1.076013 3.378503 1.801567 0.000000 15 H 2.705876 1.074284 2.556299 3.756959 0.000000 16 H 3.378518 1.075996 3.756612 4.251535 1.801343 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 1.412218 -0.000750 0.277628 2 1 0 1.803684 -0.001282 1.279732 3 6 0 0.977553 1.205754 -0.256634 4 6 0 0.975981 -1.206582 -0.257014 5 1 0 0.823323 1.277724 -1.317264 6 1 0 1.301874 2.125095 0.198788 7 1 0 0.822259 -1.278303 -1.317741 8 1 0 1.299459 -2.126346 0.198157 9 6 0 -1.412341 0.000628 -0.277552 10 1 0 -1.804563 0.000567 -1.279357 11 6 0 -0.976226 1.206735 0.256601 12 6 0 -0.977214 -1.205698 0.256917 13 1 0 -0.821610 1.278583 1.317211 14 1 0 -1.299898 2.126345 -0.198765 15 1 0 -0.822579 -1.277716 1.317571 16 1 0 -1.301781 -2.125189 -0.198011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906309 4.0352580 2.4721927 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7747963536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19751046. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554469143 A.U. after 13 cycles Convg = 0.4394D-08 -V/T = 2.0088 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19461484. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 2.31D-02 5.87D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.20D-04 3.30D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.62D-07 9.10D-05. 15 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.23D-10 2.08D-06. Inverted reduced A of dimension 195 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18065 -10.18063 -10.18063 -10.18062 -10.16427 Alpha occ. eigenvalues -- -10.16426 -0.80950 -0.75409 -0.69871 -0.63356 Alpha occ. eigenvalues -- -0.55682 -0.54560 -0.47459 -0.45424 -0.43564 Alpha occ. eigenvalues -- -0.40536 -0.37428 -0.36278 -0.35923 -0.35143 Alpha occ. eigenvalues -- -0.33796 -0.25152 -0.19857 Alpha virt. eigenvalues -- 0.00309 0.05054 0.11106 0.11488 0.13348 Alpha virt. eigenvalues -- 0.14420 0.15287 0.15851 0.19326 0.19531 Alpha virt. eigenvalues -- 0.20364 0.20557 0.22948 0.31503 0.32010 Alpha virt. eigenvalues -- 0.36210 0.36526 0.50415 0.50722 0.51345 Alpha virt. eigenvalues -- 0.52544 0.57460 0.57529 0.60769 0.63211 Alpha virt. eigenvalues -- 0.63409 0.65700 0.67289 0.73350 0.75334 Alpha virt. eigenvalues -- 0.80037 0.81746 0.82563 0.85337 0.87111 Alpha virt. eigenvalues -- 0.87620 0.88491 0.91307 0.95034 0.95384 Alpha virt. eigenvalues -- 0.96028 0.97169 0.99106 1.07662 1.17197 Alpha virt. eigenvalues -- 1.18932 1.22752 1.23608 1.37995 1.39781 Alpha virt. eigenvalues -- 1.41934 1.54306 1.56247 1.56325 1.73329 Alpha virt. eigenvalues -- 1.74437 1.74754 1.79726 1.81808 1.90168 Alpha virt. eigenvalues -- 1.99372 2.02581 2.04844 2.07424 2.08762 Alpha virt. eigenvalues -- 2.10254 2.24527 2.27061 2.27316 2.27785 Alpha virt. eigenvalues -- 2.30191 2.31002 2.33059 2.50889 2.54249 Alpha virt. eigenvalues -- 2.60311 2.60522 2.77899 2.81344 2.86790 Alpha virt. eigenvalues -- 2.89748 4.17402 4.27030 4.28240 4.41865 Alpha virt. eigenvalues -- 4.42279 4.51022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786608 0.379957 0.566769 0.566598 -0.033451 -0.028275 2 H 0.379957 0.617835 -0.054909 -0.054922 0.005999 -0.007556 3 C 0.566769 -0.054909 5.088268 -0.046248 0.377050 0.362209 4 C 0.566598 -0.054922 -0.046248 5.088362 -0.009276 0.005826 5 H -0.033451 0.005999 0.377050 -0.009276 0.571788 -0.042433 6 H -0.028275 -0.007556 0.362209 0.005826 -0.042433 0.574608 7 H -0.033445 0.005999 -0.009276 0.377050 0.005322 -0.000096 8 H -0.028275 -0.007561 0.005826 0.362192 -0.000096 -0.000231 9 C -0.052539 -0.000375 -0.038349 -0.038381 -0.006988 0.001939 10 H -0.000375 0.000027 -0.001120 -0.001123 0.001550 -0.000045 11 C -0.038382 -0.001126 0.137300 -0.023400 -0.020654 -0.008702 12 C -0.038389 -0.001125 -0.023389 0.137490 -0.000204 0.000595 13 H -0.007001 0.001554 -0.020673 -0.000205 0.002263 -0.002033 14 H 0.001941 -0.000045 -0.008687 0.000595 -0.002030 -0.000773 15 H -0.007003 0.001556 -0.000206 -0.020688 0.000080 -0.000045 16 H 0.001943 -0.000045 0.000595 -0.008703 -0.000044 -0.000002 7 8 9 10 11 12 1 C -0.033445 -0.028275 -0.052539 -0.000375 -0.038382 -0.038389 2 H 0.005999 -0.007561 -0.000375 0.000027 -0.001126 -0.001125 3 C -0.009276 0.005826 -0.038349 -0.001120 0.137300 -0.023389 4 C 0.377050 0.362192 -0.038381 -0.001123 -0.023400 0.137490 5 H 0.005322 -0.000096 -0.006988 0.001550 -0.020654 -0.000204 6 H -0.000096 -0.000231 0.001939 -0.000045 -0.008702 0.000595 7 H 0.571790 -0.042443 -0.006985 0.001551 -0.000205 -0.020644 8 H -0.042443 0.574662 0.001942 -0.000045 0.000596 -0.008724 9 C -0.006985 0.001942 4.786544 0.379950 0.566743 0.566587 10 H 0.001551 -0.000045 0.379950 0.617797 -0.054903 -0.054906 11 C -0.000205 0.000596 0.566743 -0.054903 5.088351 -0.046232 12 C -0.020644 -0.008724 0.566587 -0.054906 -0.046232 5.088299 13 H 0.000080 -0.000045 -0.033449 0.005997 0.377063 -0.009272 14 H -0.000044 -0.000002 -0.028276 -0.007555 0.362198 0.005824 15 H 0.002263 -0.002032 -0.033437 0.005996 -0.009269 0.377056 16 H -0.002027 -0.000777 -0.028264 -0.007557 0.005824 0.362190 13 14 15 16 1 C -0.007001 0.001941 -0.007003 0.001943 2 H 0.001554 -0.000045 0.001556 -0.000045 3 C -0.020673 -0.008687 -0.000206 0.000595 4 C -0.000205 0.000595 -0.020688 -0.008703 5 H 0.002263 -0.002030 0.000080 -0.000044 6 H -0.002033 -0.000773 -0.000045 -0.000002 7 H 0.000080 -0.000044 0.002263 -0.002027 8 H -0.000045 -0.000002 -0.002032 -0.000777 9 C -0.033449 -0.028276 -0.033437 -0.028264 10 H 0.005997 -0.007555 0.005996 -0.007557 11 C 0.377063 0.362198 -0.009269 0.005824 12 C -0.009272 0.005824 0.377056 0.362190 13 H 0.571797 -0.042431 0.005318 -0.000096 14 H -0.042431 0.574612 -0.000096 -0.000231 15 H 0.005318 -0.000096 0.571840 -0.042454 16 H -0.000096 -0.000231 -0.042454 0.574633 Mulliken atomic charges: 1 1 C -0.036682 2 H 0.114736 3 C -0.335161 4 C -0.335166 5 H 0.151125 6 H 0.145015 7 H 0.151110 8 H 0.145012 9 C -0.036661 10 H 0.114761 11 C -0.335202 12 C -0.335155 13 H 0.151133 14 H 0.145000 15 H 0.151118 16 H 0.145016 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078055 3 C -0.039021 4 C -0.039044 9 C 0.078100 11 C -0.039069 12 C -0.039021 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.409359 2 H 0.421519 3 C -0.870049 4 C -0.870281 5 H 0.367107 6 H 0.496907 7 H 0.367339 8 H 0.496832 9 C -0.409603 10 H 0.421707 11 C -0.870092 12 C -0.870167 13 H 0.367074 14 H 0.496931 15 H 0.367194 16 H 0.496942 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012160 2 H 0.000000 3 C -0.006036 4 C -0.006110 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.012104 10 H 0.000000 11 C -0.006087 12 C -0.006031 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.5002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0006 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2019 YY= -35.4636 ZZ= -36.1383 XY= 0.0035 XZ= 1.7068 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2673 YY= 2.4710 ZZ= 1.7964 XY= 0.0035 XZ= 1.7068 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0057 YYY= -0.0004 ZZZ= -0.0006 XYY= -0.0005 XXY= -0.0022 XXZ= -0.0055 XZZ= 0.0026 YZZ= -0.0006 YYZ= 0.0009 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.5824 YYYY= -312.4337 ZZZZ= -90.7526 XXXY= 0.0226 XXXZ= 10.3612 YYYX= 0.0095 YYYZ= -0.0069 ZZZX= 1.5189 ZZZY= -0.0006 XXYY= -110.9064 XXZZ= -72.9562 YYZZ= -69.1459 XXYZ= -0.0009 YYXZ= 3.5258 ZZXY= -0.0010 N-N= 2.317747963536D+02 E-N=-1.005945081681D+03 KE= 2.325130713900D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.995 0.001 120.935 11.631 -0.007 77.536 Calling FoFJK, ICntrl= 100147 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 0.009064834 0.000018157 -0.004137396 2 1 0.002590747 0.000009038 0.009826912 3 6 -0.005800509 0.002134819 0.004192602 4 6 -0.005818535 -0.002184377 0.004228413 5 1 -0.000681255 0.001058370 -0.009274955 6 1 0.003736370 0.008013323 0.002741551 7 1 -0.000722960 -0.001035259 -0.009274717 8 1 0.003734250 -0.008022847 0.002744655 9 6 -0.009053229 0.000057996 0.004186420 10 1 -0.002585237 0.000005835 -0.009826365 11 6 0.005776556 0.002083070 -0.004201017 12 6 0.005879251 -0.002179195 -0.004183290 13 1 0.000672766 0.001056838 0.009251354 14 1 -0.003718529 0.008015187 -0.002734993 15 1 0.000669996 -0.001015225 0.009219201 16 1 -0.003744515 -0.008015730 -0.002758374 ------------------------------------------------------------------- Cartesian Forces: Max 0.009826912 RMS 0.005247182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012675616 RMS 0.003464934 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01880 0.00442 0.00598 0.00601 0.00682 Eigenvalues --- 0.01414 0.01468 0.01659 0.01742 0.01867 Eigenvalues --- 0.02006 0.02195 0.02231 0.02263 0.02428 Eigenvalues --- 0.04113 0.05686 0.06678 0.07346 0.07743 Eigenvalues --- 0.08721 0.08822 0.09132 0.09298 0.11268 Eigenvalues --- 0.11503 0.11996 0.13911 0.28114 0.28270 Eigenvalues --- 0.30282 0.31160 0.31404 0.32048 0.32922 Eigenvalues --- 0.35684 0.37417 0.37708 0.38085 0.42268 Eigenvalues --- 0.49320 0.52011 Eigenvectors required to have negative eigenvalues: R11 R6 R8 R15 R13 1 0.35928 -0.35926 -0.22691 -0.22682 0.22680 R17 R16 R12 R14 R7 1 0.22669 0.13767 0.13745 -0.13734 -0.13725 RFO step: Lambda0=2.786589146D-08 Lambda=-4.42424079D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01405051 RMS(Int)= 0.00039107 Iteration 2 RMS(Cart)= 0.00022289 RMS(Int)= 0.00021662 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.01011 0.00000 0.02601 0.02601 2.05908 R2 2.62531 0.01265 0.00000 0.02806 0.02806 2.65337 R3 2.62541 0.01268 0.00000 0.02795 0.02795 2.65336 R4 2.02994 0.00794 0.00000 0.02482 0.02483 2.05477 R5 2.03335 0.00666 0.00000 0.02388 0.02395 2.05730 R6 3.81737 -0.00203 0.00000 -0.04095 -0.04112 3.77625 R7 4.51928 0.00099 0.00000 -0.00307 -0.00300 4.51628 R8 4.64335 0.00272 0.00000 0.01561 0.01557 4.65893 R9 2.02995 0.00795 0.00000 0.02481 0.02482 2.05477 R10 2.03335 0.00667 0.00000 0.02388 0.02395 2.05730 R11 3.81664 -0.00205 0.00000 -0.04017 -0.04034 3.77629 R12 4.51925 0.00097 0.00000 -0.00296 -0.00289 4.51636 R13 4.64255 0.00272 0.00000 0.01641 0.01638 4.65892 R14 4.51975 0.00099 0.00000 -0.00335 -0.00328 4.51647 R15 4.64291 0.00273 0.00000 0.01593 0.01590 4.65881 R16 4.52072 0.00097 0.00000 -0.00408 -0.00401 4.51671 R17 4.64207 0.00272 0.00000 0.01669 0.01665 4.65872 R18 2.03306 0.01010 0.00000 0.02601 0.02601 2.05908 R19 2.62543 0.01260 0.00000 0.02794 0.02794 2.65338 R20 2.62544 0.01266 0.00000 0.02793 0.02793 2.65336 R21 2.02999 0.00792 0.00000 0.02477 0.02478 2.05477 R22 2.03337 0.00665 0.00000 0.02386 0.02393 2.05730 R23 2.03010 0.00790 0.00000 0.02467 0.02468 2.05478 R24 2.03334 0.00667 0.00000 0.02389 0.02396 2.05730 A1 2.06290 -0.00006 0.00000 -0.00574 -0.00603 2.05687 A2 2.06266 -0.00003 0.00000 -0.00552 -0.00581 2.05685 A3 2.10311 -0.00009 0.00000 -0.00410 -0.00466 2.09845 A4 2.07467 -0.00017 0.00000 -0.00958 -0.01003 2.06463 A5 2.07709 0.00102 0.00000 -0.00603 -0.00660 2.07049 A6 1.77759 0.00063 0.00000 0.01951 0.01955 1.79714 A7 1.57954 -0.00021 0.00000 0.01907 0.01917 1.59871 A8 2.22221 0.00190 0.00000 0.02138 0.02127 2.24348 A9 1.98662 -0.00099 0.00000 -0.01535 -0.01590 1.97072 A10 2.14091 0.00099 0.00000 0.01671 0.01662 2.15754 A11 1.43546 -0.00102 0.00000 0.00969 0.00981 1.44527 A12 1.49291 -0.00021 0.00000 0.01852 0.01854 1.51145 A13 1.52007 -0.00123 0.00000 0.01818 0.01809 1.53816 A14 0.76092 0.00228 0.00000 0.00434 0.00412 0.76504 A15 2.07474 -0.00019 0.00000 -0.00965 -0.01008 2.06466 A16 2.07684 0.00103 0.00000 -0.00579 -0.00635 2.07050 A17 1.77762 0.00063 0.00000 0.01941 0.01945 1.79707 A18 1.57938 -0.00022 0.00000 0.01905 0.01915 1.59854 A19 2.22234 0.00190 0.00000 0.02119 0.02108 2.24342 A20 1.98631 -0.00098 0.00000 -0.01507 -0.01560 1.97071 A21 2.14188 0.00098 0.00000 0.01586 0.01578 2.15766 A22 1.43647 -0.00103 0.00000 0.00888 0.00900 1.44547 A23 1.49286 -0.00020 0.00000 0.01859 0.01861 1.51147 A24 1.51972 -0.00122 0.00000 0.01836 0.01827 1.53800 A25 0.76090 0.00228 0.00000 0.00435 0.00413 0.76503 A26 2.06292 -0.00006 0.00000 -0.00574 -0.00603 2.05689 A27 2.06276 -0.00005 0.00000 -0.00558 -0.00588 2.05688 A28 2.10315 -0.00007 0.00000 -0.00410 -0.00466 2.09849 A29 1.77777 0.00063 0.00000 0.01938 0.01941 1.79718 A30 0.76090 0.00228 0.00000 0.00435 0.00413 0.76504 A31 1.57975 -0.00021 0.00000 0.01892 0.01902 1.59877 A32 2.14054 0.00100 0.00000 0.01694 0.01685 2.15739 A33 1.49320 -0.00022 0.00000 0.01833 0.01835 1.51155 A34 2.22245 0.00190 0.00000 0.02120 0.02109 2.24354 A35 1.43516 -0.00102 0.00000 0.00987 0.00999 1.44514 A36 1.52028 -0.00123 0.00000 0.01802 0.01794 1.53822 A37 2.07469 -0.00017 0.00000 -0.00959 -0.01004 2.06466 A38 2.07694 0.00103 0.00000 -0.00590 -0.00647 2.07048 A39 1.98665 -0.00100 0.00000 -0.01539 -0.01594 1.97071 A40 1.77764 0.00064 0.00000 0.01943 0.01946 1.79711 A41 0.76083 0.00229 0.00000 0.00441 0.00420 0.76502 A42 1.57952 -0.00021 0.00000 0.01899 0.01909 1.59861 A43 2.14072 0.00101 0.00000 0.01675 0.01668 2.15740 A44 1.49338 -0.00022 0.00000 0.01824 0.01825 1.51164 A45 2.22243 0.00191 0.00000 0.02116 0.02106 2.24349 A46 1.43547 -0.00100 0.00000 0.00965 0.00977 1.44524 A47 1.51995 -0.00123 0.00000 0.01822 0.01814 1.53809 A48 2.07500 -0.00021 0.00000 -0.00988 -0.01032 2.06468 A49 2.07701 0.00102 0.00000 -0.00593 -0.00650 2.07051 A50 1.98621 -0.00097 0.00000 -0.01497 -0.01551 1.97070 D1 2.87156 0.00009 0.00000 -0.00951 -0.00929 2.86226 D2 0.31599 0.00068 0.00000 0.05226 0.05209 0.36808 D3 -1.59197 -0.00064 0.00000 0.01312 0.01304 -1.57892 D4 -1.17059 0.00108 0.00000 0.02024 0.02025 -1.15034 D5 -1.61223 -0.00014 0.00000 0.01181 0.01175 -1.60048 D6 -0.62493 -0.00048 0.00000 -0.05883 -0.05858 -0.68351 D7 3.10268 0.00011 0.00000 0.00294 0.00281 3.10549 D8 1.19473 -0.00121 0.00000 -0.03620 -0.03624 1.15849 D9 1.61610 0.00051 0.00000 -0.02908 -0.02903 1.58707 D10 1.17446 -0.00071 0.00000 -0.03751 -0.03753 1.13693 D11 -2.87081 -0.00011 0.00000 0.00874 0.00852 -2.86229 D12 -0.31621 -0.00068 0.00000 -0.05201 -0.05186 -0.36807 D13 1.59153 0.00064 0.00000 -0.01280 -0.01273 1.57880 D14 1.17023 -0.00107 0.00000 -0.01994 -0.01995 1.15028 D15 1.61134 0.00016 0.00000 -0.01122 -0.01116 1.60018 D16 0.62563 0.00046 0.00000 0.05810 0.05785 0.68348 D17 -3.10295 -0.00011 0.00000 -0.00265 -0.00253 -3.10548 D18 -1.19521 0.00121 0.00000 0.03655 0.03659 -1.15862 D19 -1.61651 -0.00050 0.00000 0.02942 0.02937 -1.58714 D20 -1.17540 0.00073 0.00000 0.03813 0.03817 -1.13723 D21 -0.95906 0.00041 0.00000 0.01091 0.01114 -0.94792 D22 0.95990 -0.00044 0.00000 -0.01144 -0.01168 0.94822 D23 -1.59274 -0.00064 0.00000 0.01353 0.01346 -1.57928 D24 -1.17143 0.00108 0.00000 0.02069 0.02071 -1.15073 D25 -1.61301 -0.00015 0.00000 0.01221 0.01215 -1.60086 D26 2.87102 0.00009 0.00000 -0.00923 -0.00901 2.86201 D27 0.31559 0.00068 0.00000 0.05240 0.05224 0.36783 D28 1.19445 -0.00121 0.00000 -0.03606 -0.03610 1.15835 D29 1.61576 0.00051 0.00000 -0.02889 -0.02885 1.58691 D30 1.17418 -0.00072 0.00000 -0.03738 -0.03740 1.13678 D31 -0.62498 -0.00048 0.00000 -0.05882 -0.05857 -0.68354 D32 3.10278 0.00011 0.00000 0.00281 0.00268 3.10547 D33 1.59237 0.00063 0.00000 -0.01328 -0.01321 1.57916 D34 1.17130 -0.00109 0.00000 -0.02060 -0.02061 1.15068 D35 1.61235 0.00015 0.00000 -0.01181 -0.01175 1.60060 D36 -2.87096 -0.00009 0.00000 0.00904 0.00881 -2.86214 D37 -0.31581 -0.00069 0.00000 -0.05224 -0.05208 -0.36789 D38 -1.19485 0.00121 0.00000 0.03633 0.03637 -1.15848 D39 -1.61593 -0.00052 0.00000 0.02902 0.02897 -1.58696 D40 -1.17487 0.00072 0.00000 0.03780 0.03783 -1.13704 D41 0.62500 0.00048 0.00000 0.05865 0.05840 0.68340 D42 -3.10303 -0.00011 0.00000 -0.00262 -0.00250 -3.10553 Item Value Threshold Converged? Maximum Force 0.012676 0.000450 NO RMS Force 0.003465 0.000300 NO Maximum Displacement 0.037473 0.001800 NO RMS Displacement 0.013948 0.001200 NO Predicted change in Energy=-2.359568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428849 -0.000748 0.275238 2 1 0 1.818180 -0.001024 1.292926 3 6 0 0.967886 1.216926 -0.250388 4 6 0 0.966676 -1.217886 -0.250558 5 1 0 0.828193 1.294079 -1.325950 6 1 0 1.317222 2.144799 0.199312 7 1 0 0.826873 -1.294763 -1.326127 8 1 0 1.315081 -2.146175 0.199010 9 6 0 -1.428855 0.000639 -0.275166 10 1 0 -1.818526 0.000766 -1.292722 11 6 0 -0.966652 1.217872 0.250406 12 6 0 -0.967809 -1.216974 0.250524 13 1 0 -0.826761 1.294916 1.325952 14 1 0 -1.315151 2.146077 -0.199265 15 1 0 -0.827854 -1.294027 1.326066 16 1 0 -1.317210 -2.144912 -0.198990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089618 0.000000 3 C 1.404100 2.142013 0.000000 4 C 1.404097 2.141998 2.434812 0.000000 5 H 2.145033 3.084781 1.087336 2.735985 0.000000 6 H 2.149790 2.459981 1.088676 3.410706 1.813642 7 H 2.145045 3.084783 2.735997 1.087338 2.588843 8 H 2.149794 2.459967 3.410711 1.088677 3.794458 9 C 2.910226 3.605849 2.687812 2.687746 2.805601 10 H 3.606098 4.462198 3.213969 3.213809 2.945995 11 C 2.687763 3.213696 1.998307 3.149863 2.390015 12 C 2.687710 3.213545 3.149872 1.998329 3.466451 13 H 2.805445 2.945550 2.389914 3.466406 3.125933 14 H 3.516183 4.080985 2.465399 4.065170 2.566952 15 H 2.805267 2.945242 3.466234 2.389955 4.058815 16 H 3.516130 4.080777 4.065250 2.465395 4.207072 6 7 8 9 10 6 H 0.000000 7 H 3.794469 0.000000 8 H 4.290975 1.813640 0.000000 9 C 3.516175 2.805511 3.516083 0.000000 10 H 4.081171 2.945785 4.080945 1.089616 0.000000 11 C 2.465336 3.466341 4.065189 1.404106 2.142027 12 C 4.065158 2.390138 2.465291 1.404099 2.142012 13 H 2.566765 4.058875 4.206970 2.145052 3.084781 14 H 2.662377 4.206835 5.049770 2.149789 2.459957 15 H 4.206715 3.126060 2.566824 2.145066 3.084797 16 H 5.049802 2.567154 2.662210 2.149804 2.459980 11 12 13 14 15 11 C 0.000000 12 C 2.434846 0.000000 13 H 1.087338 2.736061 0.000000 14 H 1.088678 3.410728 1.813639 0.000000 15 H 2.736046 1.087344 2.588943 3.794524 0.000000 16 H 3.410743 1.088675 3.794523 4.290989 1.813635 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 1.430269 -0.000073 0.267676 2 1 0 1.824970 -0.000165 1.283294 3 6 0 0.965987 1.217388 -0.255515 4 6 0 0.965875 -1.217424 -0.255664 5 1 0 0.820582 1.294469 -1.330325 6 1 0 1.317275 2.145423 0.192327 7 1 0 0.820428 -1.294373 -1.330479 8 1 0 1.317068 -2.145553 0.192063 9 6 0 -1.430302 0.000021 -0.267628 10 1 0 -1.825342 -0.000037 -1.283111 11 6 0 -0.965878 1.217466 0.255488 12 6 0 -0.965937 -1.217380 0.255627 13 1 0 -0.820344 1.294582 1.330280 14 1 0 -1.317167 2.145510 -0.192342 15 1 0 -0.820269 -1.294361 1.330416 16 1 0 -1.317288 -2.145480 -0.192029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5167011 4.0185714 2.4441139 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1977331294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19751055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556886653 A.U. after 11 cycles Convg = 0.6964D-08 -V/T = 2.0101 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 0.001915167 -0.000001859 -0.001131530 2 1 -0.000221125 0.000000890 0.000632633 3 6 -0.001436709 0.000239932 0.000844232 4 6 -0.001431136 -0.000242990 0.000854389 5 1 0.000149703 0.000071164 -0.000500582 6 1 0.000335893 0.000418442 0.000116497 7 1 0.000143929 -0.000069820 -0.000498724 8 1 0.000338261 -0.000417090 0.000115509 9 6 -0.001922152 0.000001288 0.001133658 10 1 0.000228448 0.000000124 -0.000635931 11 6 0.001437629 0.000235649 -0.000842922 12 6 0.001439227 -0.000237575 -0.000845627 13 1 -0.000152238 0.000070284 0.000499106 14 1 -0.000334823 0.000417195 -0.000116346 15 1 -0.000152837 -0.000068458 0.000494817 16 1 -0.000337237 -0.000417174 -0.000119179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922152 RMS 0.000714267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000817807 RMS 0.000226767 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01880 0.00469 0.00598 0.00601 0.00684 Eigenvalues --- 0.01414 0.01468 0.01659 0.01742 0.01965 Eigenvalues --- 0.02004 0.02194 0.02231 0.02262 0.02437 Eigenvalues --- 0.04113 0.05688 0.06674 0.07340 0.07737 Eigenvalues --- 0.08714 0.08818 0.09130 0.09294 0.11262 Eigenvalues --- 0.11482 0.11975 0.13901 0.28112 0.28268 Eigenvalues --- 0.30279 0.30956 0.31400 0.32043 0.32917 Eigenvalues --- 0.35662 0.37411 0.37708 0.38026 0.42263 Eigenvalues --- 0.49319 0.51673 Eigenvectors required to have negative eigenvalues: R11 R6 R8 R15 R13 1 -0.36177 0.36169 0.22712 0.22703 -0.22700 R17 R16 R12 R14 R7 1 -0.22691 -0.13793 -0.13776 0.13760 0.13753 RFO step: Lambda0=9.944661414D-12 Lambda=-1.62216826D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00514948 RMS(Int)= 0.00008228 Iteration 2 RMS(Cart)= 0.00005273 RMS(Int)= 0.00005459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R2 2.65337 0.00082 0.00000 0.00527 0.00527 2.65863 R3 2.65336 0.00082 0.00000 0.00527 0.00527 2.65863 R4 2.05477 0.00042 0.00000 0.00225 0.00225 2.05701 R5 2.05730 0.00040 0.00000 0.00221 0.00221 2.05951 R6 3.77625 -0.00030 0.00000 -0.04692 -0.04693 3.72932 R7 4.51628 0.00002 0.00000 -0.02418 -0.02417 4.49211 R8 4.65893 0.00011 0.00000 -0.02977 -0.02977 4.62916 R9 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 R10 2.05730 0.00040 0.00000 0.00221 0.00221 2.05951 R11 3.77629 -0.00030 0.00000 -0.04694 -0.04696 3.72934 R12 4.51636 0.00002 0.00000 -0.02425 -0.02425 4.49211 R13 4.65892 0.00012 0.00000 -0.02974 -0.02974 4.62918 R14 4.51647 0.00002 0.00000 -0.02436 -0.02435 4.49212 R15 4.65881 0.00012 0.00000 -0.02967 -0.02967 4.62914 R16 4.51671 0.00002 0.00000 -0.02457 -0.02456 4.49215 R17 4.65872 0.00012 0.00000 -0.02956 -0.02955 4.62917 R18 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R19 2.65338 0.00081 0.00000 0.00526 0.00526 2.65863 R20 2.65336 0.00081 0.00000 0.00526 0.00526 2.65863 R21 2.05477 0.00042 0.00000 0.00225 0.00224 2.05702 R22 2.05730 0.00040 0.00000 0.00221 0.00221 2.05951 R23 2.05478 0.00042 0.00000 0.00224 0.00223 2.05701 R24 2.05730 0.00040 0.00000 0.00221 0.00221 2.05951 A1 2.05687 -0.00005 0.00000 -0.00302 -0.00312 2.05376 A2 2.05685 -0.00005 0.00000 -0.00300 -0.00310 2.05376 A3 2.09845 0.00002 0.00000 -0.00399 -0.00416 2.09429 A4 2.06463 -0.00007 0.00000 -0.00475 -0.00490 2.05974 A5 2.07049 0.00002 0.00000 -0.00542 -0.00552 2.06497 A6 1.79714 0.00009 0.00000 0.00973 0.00975 1.80689 A7 1.59871 0.00006 0.00000 0.00975 0.00979 1.60850 A8 2.24348 0.00016 0.00000 0.01253 0.01255 2.25604 A9 1.97072 -0.00008 0.00000 -0.00597 -0.00611 1.96461 A10 2.15754 0.00013 0.00000 0.01165 0.01164 2.16918 A11 1.44527 0.00000 0.00000 0.00574 0.00574 1.45100 A12 1.51145 0.00004 0.00000 0.00330 0.00330 1.51475 A13 1.53816 0.00001 0.00000 0.00576 0.00575 1.54391 A14 0.76504 0.00013 0.00000 0.00406 0.00404 0.76908 A15 2.06466 -0.00007 0.00000 -0.00477 -0.00491 2.05975 A16 2.07050 0.00002 0.00000 -0.00543 -0.00553 2.06497 A17 1.79707 0.00009 0.00000 0.00978 0.00980 1.80687 A18 1.59854 0.00006 0.00000 0.00989 0.00993 1.60847 A19 2.24342 0.00016 0.00000 0.01258 0.01260 2.25602 A20 1.97071 -0.00008 0.00000 -0.00597 -0.00611 1.96460 A21 2.15766 0.00013 0.00000 0.01154 0.01153 2.16919 A22 1.44547 0.00000 0.00000 0.00556 0.00556 1.45103 A23 1.51147 0.00004 0.00000 0.00330 0.00330 1.51477 A24 1.53800 0.00002 0.00000 0.00591 0.00590 1.54390 A25 0.76503 0.00013 0.00000 0.00406 0.00404 0.76907 A26 2.05689 -0.00005 0.00000 -0.00303 -0.00313 2.05376 A27 2.05688 -0.00005 0.00000 -0.00302 -0.00312 2.05376 A28 2.09849 0.00002 0.00000 -0.00402 -0.00419 2.09430 A29 1.79718 0.00009 0.00000 0.00968 0.00970 1.80689 A30 0.76504 0.00013 0.00000 0.00406 0.00404 0.76908 A31 1.59877 0.00006 0.00000 0.00970 0.00974 1.60850 A32 2.15739 0.00013 0.00000 0.01179 0.01178 2.16917 A33 1.51155 0.00004 0.00000 0.00322 0.00322 1.51476 A34 2.24354 0.00016 0.00000 0.01247 0.01250 2.25604 A35 1.44514 0.00000 0.00000 0.00585 0.00586 1.45100 A36 1.53822 0.00001 0.00000 0.00571 0.00571 1.54392 A37 2.06466 -0.00007 0.00000 -0.00477 -0.00492 2.05974 A38 2.07048 0.00002 0.00000 -0.00541 -0.00551 2.06497 A39 1.97071 -0.00008 0.00000 -0.00597 -0.00610 1.96461 A40 1.79711 0.00009 0.00000 0.00975 0.00977 1.80688 A41 0.76502 0.00013 0.00000 0.00407 0.00405 0.76907 A42 1.59861 0.00006 0.00000 0.00984 0.00987 1.60848 A43 2.15740 0.00013 0.00000 0.01177 0.01176 2.16916 A44 1.51164 0.00004 0.00000 0.00315 0.00315 1.51479 A45 2.24349 0.00016 0.00000 0.01252 0.01254 2.25603 A46 1.44524 0.00000 0.00000 0.00576 0.00577 1.45100 A47 1.53809 0.00001 0.00000 0.00582 0.00581 1.54391 A48 2.06468 -0.00007 0.00000 -0.00479 -0.00493 2.05975 A49 2.07051 0.00002 0.00000 -0.00544 -0.00554 2.06498 A50 1.97070 -0.00008 0.00000 -0.00596 -0.00610 1.96460 D1 2.86226 -0.00003 0.00000 -0.00528 -0.00525 2.85701 D2 0.36808 0.00021 0.00000 0.02297 0.02293 0.39101 D3 -1.57892 0.00004 0.00000 0.01037 0.01037 -1.56855 D4 -1.15034 0.00014 0.00000 0.01389 0.01391 -1.13643 D5 -1.60048 0.00003 0.00000 0.00819 0.00816 -1.59232 D6 -0.68351 -0.00025 0.00000 -0.03310 -0.03304 -0.71655 D7 3.10549 -0.00001 0.00000 -0.00485 -0.00487 3.10062 D8 1.15849 -0.00018 0.00000 -0.01745 -0.01742 1.14106 D9 1.58707 -0.00008 0.00000 -0.01392 -0.01388 1.57319 D10 1.13693 -0.00019 0.00000 -0.01962 -0.01963 1.11730 D11 -2.86229 0.00002 0.00000 0.00529 0.00526 -2.85703 D12 -0.36807 -0.00022 0.00000 -0.02299 -0.02295 -0.39102 D13 1.57880 -0.00004 0.00000 -0.01026 -0.01026 1.56854 D14 1.15028 -0.00014 0.00000 -0.01384 -0.01386 1.13642 D15 1.60018 -0.00003 0.00000 -0.00795 -0.00791 1.59227 D16 0.68348 0.00025 0.00000 0.03311 0.03306 0.71654 D17 -3.10548 0.00001 0.00000 0.00483 0.00485 -3.10064 D18 -1.15862 0.00018 0.00000 0.01756 0.01754 -1.14108 D19 -1.58714 0.00008 0.00000 0.01398 0.01394 -1.57320 D20 -1.13723 0.00020 0.00000 0.01987 0.01989 -1.11734 D21 -0.94792 0.00010 0.00000 0.00413 0.00415 -0.94377 D22 0.94822 -0.00010 0.00000 -0.00438 -0.00440 0.94382 D23 -1.57928 0.00004 0.00000 0.01067 0.01067 -1.56861 D24 -1.15073 0.00014 0.00000 0.01421 0.01424 -1.13649 D25 -1.60086 0.00003 0.00000 0.00851 0.00848 -1.59238 D26 2.86201 -0.00003 0.00000 -0.00508 -0.00505 2.85696 D27 0.36783 0.00022 0.00000 0.02317 0.02313 0.39096 D28 1.15835 -0.00018 0.00000 -0.01734 -0.01731 1.14104 D29 1.58691 -0.00008 0.00000 -0.01379 -0.01375 1.57316 D30 1.13678 -0.00019 0.00000 -0.01950 -0.01951 1.11727 D31 -0.68354 -0.00025 0.00000 -0.03308 -0.03303 -0.71657 D32 3.10547 -0.00001 0.00000 -0.00484 -0.00485 3.10061 D33 1.57916 -0.00004 0.00000 -0.01057 -0.01057 1.56859 D34 1.15068 -0.00014 0.00000 -0.01418 -0.01420 1.13648 D35 1.60060 -0.00003 0.00000 -0.00829 -0.00826 1.59234 D36 -2.86214 0.00003 0.00000 0.00518 0.00515 -2.85699 D37 -0.36789 -0.00022 0.00000 -0.02313 -0.02309 -0.39098 D38 -1.15848 0.00018 0.00000 0.01744 0.01742 -1.14106 D39 -1.58696 0.00008 0.00000 0.01383 0.01378 -1.57317 D40 -1.13704 0.00019 0.00000 0.01971 0.01973 -1.11731 D41 0.68340 0.00025 0.00000 0.03319 0.03314 0.71654 D42 -3.10553 0.00001 0.00000 0.00488 0.00490 -3.10063 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.022902 0.001800 NO RMS Displacement 0.005147 0.001200 NO Predicted change in Energy=-8.314579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429744 -0.000728 0.271741 2 1 0 1.814483 -0.000931 1.292231 3 6 0 0.955767 1.217873 -0.247575 4 6 0 0.954588 -1.218848 -0.247616 5 1 0 0.825951 1.298355 -1.325331 6 1 0 1.312864 2.144714 0.200990 7 1 0 0.824677 -1.299170 -1.325371 8 1 0 1.310796 -2.146051 0.200909 9 6 0 -1.429727 0.000664 -0.271699 10 1 0 -1.814520 0.000845 -1.292167 11 6 0 -0.954565 1.218802 0.247621 12 6 0 -0.955742 -1.217928 0.247625 13 1 0 -0.824665 1.299154 1.325377 14 1 0 -1.310771 2.145990 -0.200935 15 1 0 -0.825885 -1.298398 1.325377 16 1 0 -1.312854 -2.144778 -0.200909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090606 0.000000 3 C 1.406888 2.143334 0.000000 4 C 1.406884 2.143331 2.436722 0.000000 5 H 2.145419 3.084958 1.088525 2.741228 0.000000 6 H 2.149788 2.458906 1.089845 3.412208 1.811922 7 H 2.145419 3.084960 2.741229 1.088523 2.597525 8 H 2.149785 2.458907 3.412209 1.089846 3.798476 9 C 2.910654 3.601496 2.678202 2.678199 2.807531 10 H 3.601536 4.455196 3.201065 3.201046 2.942230 11 C 2.678202 3.201028 1.973471 3.135644 2.377129 12 C 2.678190 3.201004 3.135637 1.973481 3.461257 13 H 2.807526 2.942180 2.377125 3.461270 3.122625 14 H 3.513153 4.075049 2.449647 4.056621 2.558971 15 H 2.807483 2.942118 3.461226 2.377124 4.061766 16 H 3.513146 4.075019 4.056629 2.449657 4.206421 6 7 8 9 10 6 H 0.000000 7 H 3.798478 0.000000 8 H 4.290766 1.811919 0.000000 9 C 3.513146 2.807513 3.513148 0.000000 10 H 4.075073 2.942193 4.075051 1.090606 0.000000 11 C 2.449637 3.461241 4.056634 1.406888 2.143336 12 C 4.056613 2.377143 2.449651 1.406884 2.143331 13 H 2.558954 4.061783 4.206431 2.145421 3.084956 14 H 2.654243 4.206379 5.045365 2.149787 2.458901 15 H 4.206366 3.122630 2.558974 2.145422 3.084958 16 H 5.045360 2.559005 2.654241 2.149789 2.458905 11 12 13 14 15 11 C 0.000000 12 C 2.436730 0.000000 13 H 1.088526 2.741247 0.000000 14 H 1.089845 3.412213 1.811921 0.000000 15 H 2.741243 1.088525 2.597553 3.798493 0.000000 16 H 3.412217 1.089845 3.798493 4.290769 1.811917 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 1.431633 0.000105 0.261537 2 1 0 1.823628 0.000127 1.279262 3 6 0 0.953285 1.218436 -0.254396 4 6 0 0.953475 -1.218286 -0.254418 5 1 0 0.815753 1.298836 -1.331200 6 1 0 1.313046 2.145481 0.191611 7 1 0 0.815938 -1.298689 -1.331220 8 1 0 1.313390 -2.145285 0.191563 9 6 0 -1.431636 -0.000115 -0.261528 10 1 0 -1.823685 -0.000158 -1.279230 11 6 0 -0.953473 1.218295 0.254390 12 6 0 -0.953280 -1.218435 0.254413 13 1 0 -0.815947 1.298729 1.331194 14 1 0 -1.313385 2.145279 -0.191622 15 1 0 -0.815707 -1.298824 1.331213 16 1 0 -1.313055 -2.145490 -0.191563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152745 4.0593999 2.4558926 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5245252543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19751055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556980337 A.U. after 11 cycles Convg = 0.1070D-08 -V/T = 2.0102 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 0.000258604 0.000001077 -0.000011633 2 1 -0.000077932 -0.000000067 -0.000041305 3 6 -0.000209942 0.000178154 0.000077084 4 6 -0.000208193 -0.000179461 0.000078372 5 1 0.000016089 0.000008111 0.000022774 6 1 -0.000012658 -0.000022236 -0.000017510 7 1 0.000015576 -0.000007673 0.000021816 8 1 -0.000013430 0.000022565 -0.000017154 9 6 -0.000260479 0.000000289 0.000010918 10 1 0.000079336 0.000000038 0.000040370 11 6 0.000210773 0.000177057 -0.000075904 12 6 0.000208702 -0.000178849 -0.000075542 13 1 -0.000015741 0.000007990 -0.000023256 14 1 0.000012612 -0.000022285 0.000017332 15 1 -0.000016186 -0.000007409 -0.000022921 16 1 0.000012868 0.000022697 0.000016557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260479 RMS 0.000100425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000162651 RMS 0.000035711 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01879 0.00403 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01468 0.01658 0.01741 0.01952 Eigenvalues --- 0.02003 0.02193 0.02231 0.02261 0.02436 Eigenvalues --- 0.04112 0.05686 0.06669 0.07334 0.07729 Eigenvalues --- 0.08704 0.08812 0.09124 0.09289 0.11253 Eigenvalues --- 0.11453 0.11946 0.13887 0.28107 0.28264 Eigenvalues --- 0.30276 0.30957 0.31393 0.32037 0.32913 Eigenvalues --- 0.35654 0.37402 0.37707 0.38023 0.42259 Eigenvalues --- 0.49318 0.51587 Eigenvectors required to have negative eigenvalues: R11 R6 R8 R15 R13 1 -0.36236 0.36236 0.22704 0.22695 -0.22686 R17 R16 R12 R14 R7 1 -0.22677 -0.13825 -0.13809 0.13797 0.13790 RFO step: Lambda0=1.392994921D-11 Lambda=-5.55394862D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138257 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R2 2.65863 0.00016 0.00000 0.00115 0.00115 2.65978 R3 2.65863 0.00016 0.00000 0.00115 0.00115 2.65978 R4 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R5 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R6 3.72932 -0.00004 0.00000 -0.01125 -0.01125 3.71806 R7 4.49211 -0.00002 0.00000 -0.00672 -0.00672 4.48539 R8 4.62916 -0.00003 0.00000 -0.00839 -0.00839 4.62077 R9 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R10 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R11 3.72934 -0.00004 0.00000 -0.01128 -0.01128 3.71806 R12 4.49211 -0.00002 0.00000 -0.00673 -0.00672 4.48539 R13 4.62918 -0.00003 0.00000 -0.00841 -0.00841 4.62077 R14 4.49212 -0.00002 0.00000 -0.00673 -0.00673 4.48539 R15 4.62914 -0.00003 0.00000 -0.00837 -0.00837 4.62077 R16 4.49215 -0.00002 0.00000 -0.00676 -0.00676 4.48539 R17 4.62917 -0.00003 0.00000 -0.00840 -0.00840 4.62077 R18 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R19 2.65863 0.00016 0.00000 0.00115 0.00115 2.65978 R20 2.65863 0.00016 0.00000 0.00115 0.00115 2.65978 R21 2.05702 -0.00001 0.00000 0.00012 0.00012 2.05713 R22 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R23 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R24 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 A1 2.05376 -0.00002 0.00000 -0.00063 -0.00063 2.05312 A2 2.05376 -0.00002 0.00000 -0.00063 -0.00063 2.05313 A3 2.09429 0.00004 0.00000 -0.00074 -0.00075 2.09354 A4 2.05974 -0.00001 0.00000 -0.00086 -0.00087 2.05887 A5 2.06497 0.00001 0.00000 -0.00106 -0.00106 2.06391 A6 1.80689 0.00000 0.00000 0.00189 0.00189 1.80878 A7 1.60850 0.00001 0.00000 0.00194 0.00194 1.61044 A8 2.25604 0.00000 0.00000 0.00265 0.00265 2.25868 A9 1.96461 -0.00002 0.00000 -0.00120 -0.00121 1.96340 A10 2.16918 0.00001 0.00000 0.00242 0.00242 2.17160 A11 1.45100 0.00001 0.00000 0.00091 0.00091 1.45192 A12 1.51475 0.00000 0.00000 0.00016 0.00016 1.51492 A13 1.54391 0.00001 0.00000 0.00083 0.00083 1.54475 A14 0.76908 0.00000 0.00000 0.00107 0.00107 0.77014 A15 2.05975 -0.00001 0.00000 -0.00087 -0.00088 2.05887 A16 2.06497 0.00001 0.00000 -0.00106 -0.00106 2.06391 A17 1.80687 0.00000 0.00000 0.00191 0.00191 1.80878 A18 1.60847 0.00001 0.00000 0.00197 0.00197 1.61044 A19 2.25602 0.00000 0.00000 0.00267 0.00267 2.25869 A20 1.96460 -0.00002 0.00000 -0.00120 -0.00121 1.96340 A21 2.16919 0.00001 0.00000 0.00241 0.00241 2.17160 A22 1.45103 0.00001 0.00000 0.00089 0.00089 1.45192 A23 1.51477 0.00000 0.00000 0.00015 0.00015 1.51492 A24 1.54390 0.00001 0.00000 0.00085 0.00085 1.54475 A25 0.76907 0.00000 0.00000 0.00107 0.00107 0.77014 A26 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05313 A27 2.05376 -0.00002 0.00000 -0.00063 -0.00063 2.05312 A28 2.09430 0.00004 0.00000 -0.00075 -0.00076 2.09354 A29 1.80689 0.00000 0.00000 0.00189 0.00189 1.80878 A30 0.76908 0.00000 0.00000 0.00107 0.00107 0.77014 A31 1.60850 0.00001 0.00000 0.00194 0.00194 1.61044 A32 2.16917 0.00001 0.00000 0.00243 0.00243 2.17160 A33 1.51476 0.00000 0.00000 0.00015 0.00015 1.51492 A34 2.25604 0.00000 0.00000 0.00264 0.00265 2.25869 A35 1.45100 0.00001 0.00000 0.00092 0.00092 1.45192 A36 1.54392 0.00001 0.00000 0.00083 0.00083 1.54475 A37 2.05974 -0.00001 0.00000 -0.00087 -0.00087 2.05887 A38 2.06497 0.00001 0.00000 -0.00105 -0.00106 2.06391 A39 1.96461 -0.00002 0.00000 -0.00120 -0.00121 1.96340 A40 1.80688 0.00000 0.00000 0.00190 0.00190 1.80878 A41 0.76907 0.00000 0.00000 0.00107 0.00107 0.77014 A42 1.60848 0.00001 0.00000 0.00196 0.00196 1.61044 A43 2.16916 0.00001 0.00000 0.00244 0.00244 2.17160 A44 1.51479 0.00000 0.00000 0.00013 0.00013 1.51492 A45 2.25603 0.00000 0.00000 0.00266 0.00266 2.25868 A46 1.45100 0.00001 0.00000 0.00092 0.00092 1.45192 A47 1.54391 0.00001 0.00000 0.00084 0.00084 1.54475 A48 2.05975 -0.00001 0.00000 -0.00087 -0.00088 2.05887 A49 2.06498 0.00001 0.00000 -0.00106 -0.00106 2.06391 A50 1.96460 -0.00002 0.00000 -0.00120 -0.00120 1.96340 D1 2.85701 0.00000 0.00000 -0.00138 -0.00138 2.85563 D2 0.39101 0.00003 0.00000 0.00383 0.00383 0.39484 D3 -1.56855 0.00001 0.00000 0.00174 0.00174 -1.56681 D4 -1.13643 0.00002 0.00000 0.00262 0.00262 -1.13381 D5 -1.59232 0.00000 0.00000 0.00118 0.00118 -1.59114 D6 -0.71655 -0.00003 0.00000 -0.00655 -0.00655 -0.72311 D7 3.10062 0.00000 0.00000 -0.00134 -0.00134 3.09928 D8 1.14106 -0.00001 0.00000 -0.00343 -0.00343 1.13764 D9 1.57319 -0.00001 0.00000 -0.00255 -0.00255 1.57064 D10 1.11730 -0.00003 0.00000 -0.00399 -0.00399 1.11331 D11 -2.85703 0.00000 0.00000 0.00140 0.00140 -2.85563 D12 -0.39102 -0.00003 0.00000 -0.00382 -0.00382 -0.39484 D13 1.56854 -0.00001 0.00000 -0.00173 -0.00173 1.56681 D14 1.13642 -0.00002 0.00000 -0.00261 -0.00261 1.13381 D15 1.59227 0.00000 0.00000 -0.00114 -0.00114 1.59114 D16 0.71654 0.00003 0.00000 0.00657 0.00657 0.72311 D17 -3.10064 0.00000 0.00000 0.00135 0.00135 -3.09929 D18 -1.14108 0.00001 0.00000 0.00344 0.00344 -1.13764 D19 -1.57320 0.00001 0.00000 0.00256 0.00256 -1.57064 D20 -1.11734 0.00003 0.00000 0.00404 0.00404 -1.11331 D21 -0.94377 0.00004 0.00000 0.00092 0.00092 -0.94285 D22 0.94382 -0.00004 0.00000 -0.00097 -0.00097 0.94285 D23 -1.56861 0.00001 0.00000 0.00181 0.00181 -1.56681 D24 -1.13649 0.00002 0.00000 0.00268 0.00268 -1.13381 D25 -1.59238 0.00000 0.00000 0.00125 0.00124 -1.59114 D26 2.85696 0.00000 0.00000 -0.00133 -0.00133 2.85563 D27 0.39096 0.00003 0.00000 0.00388 0.00388 0.39484 D28 1.14104 -0.00001 0.00000 -0.00340 -0.00340 1.13764 D29 1.57316 -0.00001 0.00000 -0.00253 -0.00252 1.57064 D30 1.11727 -0.00003 0.00000 -0.00396 -0.00396 1.11331 D31 -0.71657 -0.00003 0.00000 -0.00654 -0.00653 -0.72311 D32 3.10061 0.00000 0.00000 -0.00133 -0.00133 3.09928 D33 1.56859 -0.00001 0.00000 -0.00178 -0.00178 1.56681 D34 1.13648 -0.00002 0.00000 -0.00267 -0.00268 1.13381 D35 1.59234 0.00000 0.00000 -0.00120 -0.00120 1.59114 D36 -2.85699 0.00000 0.00000 0.00136 0.00136 -2.85563 D37 -0.39098 -0.00003 0.00000 -0.00386 -0.00386 -0.39484 D38 -1.14106 0.00001 0.00000 0.00342 0.00342 -1.13764 D39 -1.57317 0.00001 0.00000 0.00253 0.00253 -1.57064 D40 -1.11731 0.00003 0.00000 0.00401 0.00401 -1.11331 D41 0.71654 0.00003 0.00000 0.00657 0.00657 0.72311 D42 -3.10063 0.00000 0.00000 0.00135 0.00135 -3.09928 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005508 0.001800 NO RMS Displacement 0.001382 0.001200 NO Predicted change in Energy=-2.776913D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429386 -0.000721 0.271084 2 1 0 1.813411 -0.000913 1.291770 3 6 0 0.952855 1.218138 -0.246931 4 6 0 0.951674 -1.219111 -0.246947 5 1 0 0.824992 1.299470 -1.324919 6 1 0 1.311163 2.144595 0.201551 7 1 0 0.823734 -1.300303 -1.324936 8 1 0 1.309087 -2.145920 0.201521 9 6 0 -1.429368 0.000666 -0.271050 10 1 0 -1.813393 0.000858 -1.291736 11 6 0 -0.951657 1.219057 0.246981 12 6 0 -0.952837 -1.218193 0.246965 13 1 0 -0.823717 1.300251 1.324970 14 1 0 -1.309069 2.145866 -0.201489 15 1 0 -0.824975 -1.299526 1.324953 16 1 0 -1.311145 -2.144650 -0.201518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407494 2.143419 0.000000 4 C 1.407494 2.143420 2.437250 0.000000 5 H 2.145464 3.084645 1.088587 2.742503 0.000000 6 H 2.149696 2.458462 1.089882 3.412463 1.811273 7 H 2.145463 3.084644 2.742502 1.088587 2.599774 8 H 2.149696 2.458463 3.412463 1.089882 3.799353 9 C 2.909706 3.599726 2.675408 2.675406 2.807075 10 H 3.599726 4.452889 3.197737 3.197734 2.940845 11 C 2.675407 3.197736 1.967515 3.132299 2.373565 12 C 2.675407 3.197736 3.132300 1.967513 3.459786 13 H 2.807076 2.940846 2.373568 3.459786 3.120921 14 H 3.511452 4.072882 2.445209 4.054145 2.555913 15 H 2.807076 2.940846 3.459788 2.373566 4.061895 16 H 3.511452 4.072882 4.054146 2.445206 4.205600 6 7 8 9 10 6 H 0.000000 7 H 3.799352 0.000000 8 H 4.290516 1.811272 0.000000 9 C 3.511452 2.807074 3.511452 0.000000 10 H 4.072882 2.940844 4.072881 1.090539 0.000000 11 C 2.445207 3.459785 4.054146 1.407495 2.143420 12 C 4.054146 2.373566 2.445208 1.407494 2.143419 13 H 2.555915 4.061894 4.205602 2.145464 3.084645 14 H 2.651049 4.205599 5.043469 2.149696 2.458463 15 H 4.205602 3.120921 2.555915 2.145464 3.084644 16 H 5.043470 2.555914 2.651048 2.149696 2.458462 11 12 13 14 15 11 C 0.000000 12 C 2.437251 0.000000 13 H 1.088587 2.742504 0.000000 14 H 1.089882 3.412463 1.811273 0.000000 15 H 2.742505 1.088587 2.599777 3.799355 0.000000 16 H 3.412463 1.089882 3.799354 4.290516 1.811272 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 1.431400 -0.000019 0.260172 2 1 0 1.823189 -0.000024 1.277904 3 6 0 0.950364 1.218612 -0.254202 4 6 0 0.950330 -1.218637 -0.254202 5 1 0 0.814255 1.299877 -1.331185 6 1 0 1.311642 2.145240 0.191536 7 1 0 0.814221 -1.299897 -1.331185 8 1 0 1.311585 -2.145275 0.191534 9 6 0 -1.431400 0.000019 -0.260172 10 1 0 -1.823189 0.000024 -1.277903 11 6 0 -0.950331 1.218638 0.254202 12 6 0 -0.950364 -1.218613 0.254202 13 1 0 -0.814222 1.299899 1.331185 14 1 0 -1.311585 2.145275 -0.191536 15 1 0 -0.814256 -1.299878 1.331185 16 1 0 -1.311641 -2.145241 -0.191536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148356 4.0709497 2.4592835 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6288052426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19751055. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 7 cycles Convg = 0.9129D-08 -V/T = 2.0102 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 0.000011926 0.000000110 0.000037213 2 1 -0.000004273 -0.000000068 -0.000008055 3 6 -0.000000829 0.000028985 -0.000011453 4 6 -0.000000429 -0.000028956 -0.000011417 5 1 0.000004386 -0.000000088 0.000003719 6 1 -0.000001134 -0.000004987 0.000000407 7 1 0.000004200 0.000000026 0.000003607 8 1 -0.000001263 0.000004998 0.000000459 9 6 -0.000012070 0.000000348 -0.000037195 10 1 0.000004269 0.000000045 0.000007977 11 6 0.000000391 0.000028609 0.000011705 12 6 0.000001035 -0.000029175 0.000011459 13 1 -0.000004200 -0.000000053 -0.000003872 14 1 0.000001208 -0.000004944 -0.000000481 15 1 -0.000004319 0.000000119 -0.000003664 16 1 0.000001102 0.000005033 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037213 RMS 0.000012362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026861 RMS 0.000005331 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01879 0.00414 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01468 0.01658 0.01741 0.01952 Eigenvalues --- 0.02003 0.02193 0.02231 0.02261 0.02434 Eigenvalues --- 0.04112 0.05683 0.06668 0.07332 0.07727 Eigenvalues --- 0.08702 0.08811 0.09122 0.09288 0.11251 Eigenvalues --- 0.11446 0.11939 0.13885 0.28106 0.28263 Eigenvalues --- 0.30276 0.30953 0.31392 0.32036 0.32911 Eigenvalues --- 0.35651 0.37400 0.37707 0.38019 0.42258 Eigenvalues --- 0.49317 0.51602 Eigenvectors required to have negative eigenvalues: R11 R6 R8 R15 R13 1 -0.36250 0.36244 0.22698 0.22689 -0.22684 R17 R16 R12 R14 R7 1 -0.22675 -0.13834 -0.13818 0.13803 0.13796 RFO step: Lambda0=2.639607283D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003331 RMS(Int)= 0.00000000 Iteration 2 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 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R2 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R3 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R4 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R5 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R6 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R7 4.48539 0.00000 0.00000 0.00013 0.00013 4.48553 R8 4.62077 0.00000 0.00000 0.00016 0.00016 4.62094 R9 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R10 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R11 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R12 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R13 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R14 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R15 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R16 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R17 4.62077 0.00000 0.00000 0.00016 0.00016 4.62094 R18 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R19 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R20 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R21 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R22 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R23 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R24 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 A1 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A2 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A3 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A4 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A5 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A6 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A7 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A8 2.25868 0.00000 0.00000 -0.00006 -0.00006 2.25863 A9 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A10 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A11 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A12 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A13 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A14 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A15 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A16 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A19 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A22 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A23 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A24 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A25 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A27 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A28 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A29 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A30 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A31 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A32 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A33 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A34 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A35 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A36 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A37 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A38 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A39 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A40 1.80878 0.00000 0.00000 -0.00003 -0.00003 1.80874 A41 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A43 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A44 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A45 2.25868 0.00000 0.00000 -0.00006 -0.00006 2.25863 A46 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A47 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A48 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A49 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85560 D2 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D3 -1.56681 0.00000 0.00000 -0.00006 -0.00006 -1.56687 D4 -1.13381 0.00000 0.00000 -0.00008 -0.00008 -1.13389 D5 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D6 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D7 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D8 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D9 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D10 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D11 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85560 D12 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D13 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D14 1.13381 0.00000 0.00000 0.00009 0.00009 1.13389 D15 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D16 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D17 -3.09929 0.00000 0.00000 -0.00004 -0.00004 -3.09933 D18 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D19 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D20 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D21 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94286 D22 0.94285 0.00000 0.00000 0.00001 0.00001 0.94286 D23 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D24 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13389 D25 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D26 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85560 D27 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D28 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D29 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D30 1.11331 0.00000 0.00000 0.00006 0.00006 1.11336 D31 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D32 3.09928 0.00000 0.00000 0.00004 0.00004 3.09933 D33 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D34 1.13381 0.00000 0.00000 0.00008 0.00008 1.13389 D35 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D36 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85560 D37 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D38 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D39 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D40 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11336 D41 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D42 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000105 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-4.722482D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9675 -DE/DX = 0.0 ! ! R7 R(3,13) 2.3736 -DE/DX = 0.0 ! ! R8 R(3,14) 2.4452 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0886 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R11 R(4,12) 1.9675 -DE/DX = 0.0 ! ! R12 R(4,15) 2.3736 -DE/DX = 0.0 ! ! R13 R(4,16) 2.4452 -DE/DX = 0.0 ! ! R14 R(5,11) 2.3736 -DE/DX = 0.0 ! ! R15 R(6,11) 2.4452 -DE/DX = 0.0 ! ! R16 R(7,12) 2.3736 -DE/DX = 0.0 ! ! R17 R(8,12) 2.4452 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R19 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0899 -DE/DX = 0.0 ! ! R23 R(12,15) 1.0886 -DE/DX = 0.0 ! ! R24 R(12,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.6354 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.951 -DE/DX = 0.0 ! ! A4 A(1,3,5) 117.9645 -DE/DX = 0.0 ! ! A5 A(1,3,6) 118.2534 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6352 -DE/DX = 0.0 ! ! A7 A(1,3,13) 92.2714 -DE/DX = 0.0 ! ! A8 A(1,3,14) 129.4131 -DE/DX = 0.0 ! ! A9 A(5,3,6) 112.4945 -DE/DX = 0.0 ! ! A10 A(5,3,13) 124.4234 -DE/DX = 0.0 ! ! A11 A(5,3,14) 83.1888 -DE/DX = 0.0 ! ! A12 A(6,3,13) 86.7983 -DE/DX = 0.0 ! ! A13 A(6,3,14) 88.5075 -DE/DX = 0.0 ! ! A14 A(13,3,14) 44.126 -DE/DX = 0.0 ! ! A15 A(1,4,7) 117.9644 -DE/DX = 0.0 ! ! A16 A(1,4,8) 118.2534 -DE/DX = 0.0 ! ! A17 A(1,4,12) 103.6353 -DE/DX = 0.0 ! ! A18 A(1,4,15) 92.2715 -DE/DX = 0.0 ! ! A19 A(1,4,16) 129.4132 -DE/DX = 0.0 ! ! A20 A(7,4,8) 112.4944 -DE/DX = 0.0 ! ! A21 A(7,4,15) 124.4236 -DE/DX = 0.0 ! ! A22 A(7,4,16) 83.189 -DE/DX = 0.0 ! ! A23 A(8,4,15) 86.7984 -DE/DX = 0.0 ! ! A24 A(8,4,16) 88.5075 -DE/DX = 0.0 ! ! A25 A(15,4,16) 44.126 -DE/DX = 0.0 ! ! A26 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A27 A(10,9,12) 117.6354 -DE/DX = 0.0 ! ! A28 A(11,9,12) 119.9511 -DE/DX = 0.0 ! ! A29 A(3,11,9) 103.6352 -DE/DX = 0.0 ! ! A30 A(5,11,6) 44.126 -DE/DX = 0.0 ! ! A31 A(5,11,9) 92.2714 -DE/DX = 0.0 ! ! A32 A(5,11,13) 124.4236 -DE/DX = 0.0 ! ! A33 A(5,11,14) 86.7983 -DE/DX = 0.0 ! ! A34 A(6,11,9) 129.4131 -DE/DX = 0.0 ! ! A35 A(6,11,13) 83.189 -DE/DX = 0.0 ! ! A36 A(6,11,14) 88.5076 -DE/DX = 0.0 ! ! A37 A(9,11,13) 117.9645 -DE/DX = 0.0 ! ! A38 A(9,11,14) 118.2534 -DE/DX = 0.0 ! ! A39 A(13,11,14) 112.4945 -DE/DX = 0.0 ! ! A40 A(4,12,9) 103.6352 -DE/DX = 0.0 ! ! A41 A(7,12,8) 44.126 -DE/DX = 0.0 ! ! A42 A(7,12,9) 92.2714 -DE/DX = 0.0 ! ! A43 A(7,12,15) 124.4235 -DE/DX = 0.0 ! ! A44 A(7,12,16) 86.7983 -DE/DX = 0.0 ! ! A45 A(8,12,9) 129.4131 -DE/DX = 0.0 ! ! A46 A(8,12,15) 83.1889 -DE/DX = 0.0 ! ! A47 A(8,12,16) 88.5075 -DE/DX = 0.0 ! ! A48 A(9,12,15) 117.9645 -DE/DX = 0.0 ! ! A49 A(9,12,16) 118.2534 -DE/DX = 0.0 ! ! A50 A(15,12,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 163.6158 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 22.6225 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.7715 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) -64.9624 -DE/DX = 0.0 ! ! D5 D(2,1,3,14) -91.1656 -DE/DX = 0.0 ! ! D6 D(4,1,3,5) -41.4309 -DE/DX = 0.0 ! ! D7 D(4,1,3,6) 177.5758 -DE/DX = 0.0 ! ! D8 D(4,1,3,11) 65.1818 -DE/DX = 0.0 ! ! D9 D(4,1,3,13) 89.991 -DE/DX = 0.0 ! ! D10 D(4,1,3,14) 63.7877 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) -163.6157 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -22.6227 -DE/DX = 0.0 ! ! D13 D(2,1,4,12) 89.7715 -DE/DX = 0.0 ! ! D14 D(2,1,4,15) 64.9622 -DE/DX = 0.0 ! ! D15 D(2,1,4,16) 91.1655 -DE/DX = 0.0 ! ! D16 D(3,1,4,7) 41.431 -DE/DX = 0.0 ! ! D17 D(3,1,4,8) -177.576 -DE/DX = 0.0 ! ! D18 D(3,1,4,12) -65.1818 -DE/DX = 0.0 ! ! D19 D(3,1,4,15) -89.991 -DE/DX = 0.0 ! ! D20 D(3,1,4,16) -63.7878 -DE/DX = 0.0 ! ! D21 D(1,3,11,9) -54.0215 -DE/DX = 0.0 ! ! D22 D(1,4,12,9) 54.0215 -DE/DX = 0.0 ! ! D23 D(10,9,11,3) -89.7715 -DE/DX = 0.0 ! ! D24 D(10,9,11,5) -64.9623 -DE/DX = 0.0 ! ! D25 D(10,9,11,6) -91.1656 -DE/DX = 0.0 ! ! D26 D(10,9,11,13) 163.6157 -DE/DX = 0.0 ! ! D27 D(10,9,11,14) 22.6226 -DE/DX = 0.0 ! ! D28 D(12,9,11,3) 65.1818 -DE/DX = 0.0 ! ! D29 D(12,9,11,5) 89.991 -DE/DX = 0.0 ! ! D30 D(12,9,11,6) 63.7877 -DE/DX = 0.0 ! ! D31 D(12,9,11,13) -41.431 -DE/DX = 0.0 ! ! D32 D(12,9,11,14) 177.5759 -DE/DX = 0.0 ! ! D33 D(10,9,12,4) 89.7715 -DE/DX = 0.0 ! ! D34 D(10,9,12,7) 64.9623 -DE/DX = 0.0 ! ! D35 D(10,9,12,8) 91.1656 -DE/DX = 0.0 ! ! D36 D(10,9,12,15) -163.6157 -DE/DX = 0.0 ! ! D37 D(10,9,12,16) -22.6225 -DE/DX = 0.0 ! ! D38 D(11,9,12,4) -65.1818 -DE/DX = 0.0 ! ! D39 D(11,9,12,7) -89.991 -DE/DX = 0.0 ! ! D40 D(11,9,12,8) -63.7877 -DE/DX = 0.0 ! ! D41 D(11,9,12,15) 41.431 -DE/DX = 0.0 ! ! D42 D(11,9,12,16) -177.5758 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429386 -0.000721 0.271084 2 1 0 1.813411 -0.000913 1.291770 3 6 0 0.952855 1.218138 -0.246931 4 6 0 0.951674 -1.219111 -0.246947 5 1 0 0.824992 1.299470 -1.324919 6 1 0 1.311163 2.144595 0.201551 7 1 0 0.823734 -1.300303 -1.324936 8 1 0 1.309087 -2.145920 0.201521 9 6 0 -1.429368 0.000666 -0.271050 10 1 0 -1.813393 0.000858 -1.291736 11 6 0 -0.951657 1.219057 0.246981 12 6 0 -0.952837 -1.218193 0.246965 13 1 0 -0.823717 1.300251 1.324970 14 1 0 -1.309069 2.145866 -0.201489 15 1 0 -0.824975 -1.299526 1.324953 16 1 0 -1.311145 -2.144650 -0.201518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407494 2.143419 0.000000 4 C 1.407494 2.143420 2.437250 0.000000 5 H 2.145464 3.084645 1.088587 2.742503 0.000000 6 H 2.149696 2.458462 1.089882 3.412463 1.811273 7 H 2.145463 3.084644 2.742502 1.088587 2.599774 8 H 2.149696 2.458463 3.412463 1.089882 3.799353 9 C 2.909706 3.599726 2.675408 2.675406 2.807075 10 H 3.599726 4.452889 3.197737 3.197734 2.940845 11 C 2.675407 3.197736 1.967515 3.132299 2.373565 12 C 2.675407 3.197736 3.132300 1.967513 3.459786 13 H 2.807076 2.940846 2.373568 3.459786 3.120921 14 H 3.511452 4.072882 2.445209 4.054145 2.555913 15 H 2.807076 2.940846 3.459788 2.373566 4.061895 16 H 3.511452 4.072882 4.054146 2.445206 4.205600 6 7 8 9 10 6 H 0.000000 7 H 3.799352 0.000000 8 H 4.290516 1.811272 0.000000 9 C 3.511452 2.807074 3.511452 0.000000 10 H 4.072882 2.940844 4.072881 1.090539 0.000000 11 C 2.445207 3.459785 4.054146 1.407495 2.143420 12 C 4.054146 2.373566 2.445208 1.407494 2.143419 13 H 2.555915 4.061894 4.205602 2.145464 3.084645 14 H 2.651049 4.205599 5.043469 2.149696 2.458463 15 H 4.205602 3.120921 2.555915 2.145464 3.084644 16 H 5.043470 2.555914 2.651048 2.149696 2.458462 11 12 13 14 15 11 C 0.000000 12 C 2.437251 0.000000 13 H 1.088587 2.742504 0.000000 14 H 1.089882 3.412463 1.811273 0.000000 15 H 2.742505 1.088587 2.599777 3.799355 0.000000 16 H 3.412463 1.089882 3.799354 4.290516 1.811272 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 1.431400 -0.000019 0.260172 2 1 0 1.823189 -0.000024 1.277904 3 6 0 0.950364 1.218612 -0.254202 4 6 0 0.950330 -1.218637 -0.254202 5 1 0 0.814255 1.299877 -1.331185 6 1 0 1.311642 2.145240 0.191536 7 1 0 0.814221 -1.299897 -1.331185 8 1 0 1.311585 -2.145275 0.191534 9 6 0 -1.431400 0.000019 -0.260172 10 1 0 -1.823189 0.000024 -1.277903 11 6 0 -0.950331 1.218638 0.254202 12 6 0 -0.950364 -1.218613 0.254202 13 1 0 -0.814222 1.299899 1.331185 14 1 0 -1.311585 2.145275 -0.191536 15 1 0 -0.814256 -1.299878 1.331185 16 1 0 -1.311641 -2.145241 -0.191536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148356 4.0709497 2.4592835 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24484 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40546 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80933 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831598 0.377857 0.552865 0.552864 -0.033089 -0.028095 2 H 0.377857 0.616933 -0.053272 -0.053272 0.005619 -0.007270 3 C 0.552865 -0.053272 5.092114 -0.047611 0.375396 0.359563 4 C 0.552864 -0.053272 -0.047611 5.092115 -0.008052 0.005478 5 H -0.033089 0.005619 0.375396 -0.008052 0.575623 -0.041723 6 H -0.028095 -0.007270 0.359563 0.005478 -0.041723 0.577365 7 H -0.033089 0.005619 -0.008052 0.375396 0.004809 -0.000122 8 H -0.028095 -0.007270 0.005478 0.359563 -0.000122 -0.000204 9 C -0.055274 -0.000547 -0.040064 -0.040064 -0.007663 0.002173 10 H -0.000547 0.000027 -0.001121 -0.001121 0.001524 -0.000048 11 C -0.040064 -0.001121 0.148788 -0.021659 -0.023418 -0.009393 12 C -0.040064 -0.001121 -0.021659 0.148789 -0.000150 0.000565 13 H -0.007663 0.001524 -0.023418 -0.000150 0.002412 -0.002091 14 H 0.002173 -0.000048 -0.009393 0.000565 -0.002091 -0.000788 15 H -0.007663 0.001524 -0.000150 -0.023418 0.000066 -0.000044 16 H 0.002173 -0.000048 0.000565 -0.009393 -0.000044 -0.000002 7 8 9 10 11 12 1 C -0.033089 -0.028095 -0.055274 -0.000547 -0.040064 -0.040064 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.001121 3 C -0.008052 0.005478 -0.040064 -0.001121 0.148788 -0.021659 4 C 0.375396 0.359563 -0.040064 -0.001121 -0.021659 0.148789 5 H 0.004809 -0.000122 -0.007663 0.001524 -0.023418 -0.000150 6 H -0.000122 -0.000204 0.002173 -0.000048 -0.009393 0.000565 7 H 0.575623 -0.041723 -0.007663 0.001524 -0.000150 -0.023418 8 H -0.041723 0.577365 0.002173 -0.000048 0.000565 -0.009393 9 C -0.007663 0.002173 4.831599 0.377857 0.552865 0.552864 10 H 0.001524 -0.000048 0.377857 0.616933 -0.053272 -0.053272 11 C -0.000150 0.000565 0.552865 -0.053272 5.092115 -0.047611 12 C -0.023418 -0.009393 0.552864 -0.053272 -0.047611 5.092114 13 H 0.000066 -0.000044 -0.033089 0.005619 0.375396 -0.008052 14 H -0.000044 -0.000002 -0.028095 -0.007270 0.359563 0.005478 15 H 0.002412 -0.002091 -0.033089 0.005619 -0.008052 0.375396 16 H -0.002091 -0.000788 -0.028095 -0.007270 0.005478 0.359563 13 14 15 16 1 C -0.007663 0.002173 -0.007663 0.002173 2 H 0.001524 -0.000048 0.001524 -0.000048 3 C -0.023418 -0.009393 -0.000150 0.000565 4 C -0.000150 0.000565 -0.023418 -0.009393 5 H 0.002412 -0.002091 0.000066 -0.000044 6 H -0.002091 -0.000788 -0.000044 -0.000002 7 H 0.000066 -0.000044 0.002412 -0.002091 8 H -0.000044 -0.000002 -0.002091 -0.000788 9 C -0.033089 -0.028095 -0.033089 -0.028095 10 H 0.005619 -0.007270 0.005619 -0.007270 11 C 0.375396 0.359563 -0.008052 0.005478 12 C -0.008052 0.005478 0.375396 0.359563 13 H 0.575623 -0.041723 0.004809 -0.000122 14 H -0.041723 0.577365 -0.000122 -0.000204 15 H 0.004809 -0.000122 0.575623 -0.041723 16 H -0.000122 -0.000204 -0.041723 0.577365 Mulliken atomic charges: 1 1 C -0.045886 2 H 0.114867 3 C -0.330028 4 C -0.330029 5 H 0.150902 6 H 0.144637 7 H 0.150901 8 H 0.144637 9 C -0.045887 10 H 0.114867 11 C -0.330029 12 C -0.330028 13 H 0.150901 14 H 0.144637 15 H 0.150902 16 H 0.144637 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068981 3 C -0.034490 4 C -0.034491 9 C 0.068980 11 C -0.034491 12 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0001 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0001 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0118 YYYY= -319.8151 ZZZZ= -91.2951 XXXY= 0.0006 XXXZ= 10.2052 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4067 XXZZ= -73.1118 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306288052426D+02 E-N=-1.003392802397D+03 KE= 2.321957685292D+02 1|1|UNPC-CHWS-LAP06|FTS|RB3LYP|6-31G(d)|C6H10|IR208|15-Feb-2011|0||# o pt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity||opt_chai r_ts_guess631g||0,1|C,1.4293859989,-0.000720902,0.2710843469|H,1.81341 14466,-0.0009130926,1.2917703502|C,0.9528552074,1.2181384226,-0.246931 0086|C,0.9516735715,-1.2191110001,-0.2469471925|H,0.824991518,1.299470 4946,-1.324918723|H,1.3111634237,2.1445951035,0.2015512257|H,0.8237336 228,-1.3003034754,-1.3249362256|H,1.3090867405,-2.1459202048,0.2015210 753|C,-1.4293680645,0.0006662021,-0.2710503511|H,-1.8133933854,0.00085 82225,-1.2917363745|C,-0.9516566874,1.2190571814,0.2469805748|C,-0.952 8366916,-1.2181930899,0.2469648284|H,-0.8237170623,1.3002509021,1.3249 699284|H,-1.3090691602,2.1458657431,-0.2014892802|H,-0.8249745628,-1.2 995257921,1.3249526215|H,-1.3111446252,-2.144649735,-0.2015178957||Ver sion=IA32W-G09RevB.01|State=1-A|HF=-234.556983|RMSD=9.129e-009|RMSF=1. 236e-005|Dipole=0.000002,-0.0000002,0.0000002|Quadrupole=-3.2150268,1. 9223078,1.2927189,0.0024788,1.2078087,-0.0005804|PG=C01 [X(C6H10)]||@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 23 minutes 32.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 20:06:16 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ---------------------- opt_chair_ts_guess631g ---------------------- Redundant internal coordinates taken from checkpoint file: F:\ines\computational labs\module 3\cope rearangement\reactants and products\chairboatts\chairts\opt=noeigen\opt_chair_ts631gd.chk Charge = 0 Multiplicity = 1 C,0,1.4293859989,-0.000720902,0.2710843469 H,0,1.8134114466,-0.0009130926,1.2917703502 C,0,0.9528552074,1.2181384226,-0.2469310086 C,0,0.9516735715,-1.2191110001,-0.2469471925 H,0,0.824991518,1.2994704946,-1.324918723 H,0,1.3111634237,2.1445951035,0.2015512257 H,0,0.8237336228,-1.3003034754,-1.3249362256 H,0,1.3090867405,-2.1459202048,0.2015210753 C,0,-1.4293680645,0.0006662021,-0.2710503511 H,0,-1.8133933854,0.0008582225,-1.2917363745 C,0,-0.9516566874,1.2190571814,0.2469805748 C,0,-0.9528366916,-1.2181930899,0.2469648284 H,0,-0.8237170623,1.3002509021,1.3249699284 H,0,-1.3090691602,2.1458657431,-0.2014892802 H,0,-0.8249745628,-1.2995257921,1.3249526215 H,0,-1.3111446252,-2.144649735,-0.2015178957 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4075 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.9675 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.3736 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.4452 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0886 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.9675 calculate D2E/DX2 analytically ! ! R12 R(4,15) 2.3736 calculate D2E/DX2 analytically ! ! R13 R(4,16) 2.4452 calculate D2E/DX2 analytically ! ! R14 R(5,11) 2.3736 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.4452 calculate D2E/DX2 analytically ! ! R16 R(7,12) 2.3736 calculate D2E/DX2 analytically ! ! R17 R(8,12) 2.4452 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.4075 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.4075 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.0899 calculate D2E/DX2 analytically ! ! R23 R(12,15) 1.0886 calculate D2E/DX2 analytically ! ! R24 R(12,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6354 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.6354 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.951 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 117.9645 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 118.2534 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 103.6352 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 92.2714 calculate D2E/DX2 analytically ! ! A8 A(1,3,14) 129.4131 calculate D2E/DX2 analytically ! ! A9 A(5,3,6) 112.4945 calculate D2E/DX2 analytically ! ! A10 A(5,3,13) 124.4234 calculate D2E/DX2 analytically ! ! A11 A(5,3,14) 83.1888 calculate D2E/DX2 analytically ! ! A12 A(6,3,13) 86.7983 calculate D2E/DX2 analytically ! ! A13 A(6,3,14) 88.5075 calculate D2E/DX2 analytically ! ! A14 A(13,3,14) 44.126 calculate D2E/DX2 analytically ! ! A15 A(1,4,7) 117.9644 calculate D2E/DX2 analytically ! ! A16 A(1,4,8) 118.2534 calculate D2E/DX2 analytically ! ! A17 A(1,4,12) 103.6353 calculate D2E/DX2 analytically ! ! A18 A(1,4,15) 92.2715 calculate D2E/DX2 analytically ! ! A19 A(1,4,16) 129.4132 calculate D2E/DX2 analytically ! ! A20 A(7,4,8) 112.4944 calculate D2E/DX2 analytically ! ! A21 A(7,4,15) 124.4236 calculate D2E/DX2 analytically ! ! A22 A(7,4,16) 83.189 calculate D2E/DX2 analytically ! ! A23 A(8,4,15) 86.7984 calculate D2E/DX2 analytically ! ! A24 A(8,4,16) 88.5075 calculate D2E/DX2 analytically ! ! A25 A(15,4,16) 44.126 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 117.6354 calculate D2E/DX2 analytically ! ! A27 A(10,9,12) 117.6354 calculate D2E/DX2 analytically ! ! A28 A(11,9,12) 119.9511 calculate D2E/DX2 analytically ! ! A29 A(3,11,9) 103.6352 calculate D2E/DX2 analytically ! ! A30 A(5,11,6) 44.126 calculate D2E/DX2 analytically ! ! A31 A(5,11,9) 92.2714 calculate D2E/DX2 analytically ! ! A32 A(5,11,13) 124.4236 calculate D2E/DX2 analytically ! ! A33 A(5,11,14) 86.7983 calculate D2E/DX2 analytically ! ! A34 A(6,11,9) 129.4131 calculate D2E/DX2 analytically ! ! A35 A(6,11,13) 83.189 calculate D2E/DX2 analytically ! ! A36 A(6,11,14) 88.5076 calculate D2E/DX2 analytically ! ! A37 A(9,11,13) 117.9645 calculate D2E/DX2 analytically ! ! A38 A(9,11,14) 118.2534 calculate D2E/DX2 analytically ! ! A39 A(13,11,14) 112.4945 calculate D2E/DX2 analytically ! ! A40 A(4,12,9) 103.6352 calculate D2E/DX2 analytically ! ! A41 A(7,12,8) 44.126 calculate D2E/DX2 analytically ! ! A42 A(7,12,9) 92.2714 calculate D2E/DX2 analytically ! ! A43 A(7,12,15) 124.4235 calculate D2E/DX2 analytically ! ! A44 A(7,12,16) 86.7983 calculate D2E/DX2 analytically ! ! A45 A(8,12,9) 129.4131 calculate D2E/DX2 analytically ! ! A46 A(8,12,15) 83.1889 calculate D2E/DX2 analytically ! ! A47 A(8,12,16) 88.5075 calculate D2E/DX2 analytically ! ! A48 A(9,12,15) 117.9645 calculate D2E/DX2 analytically ! ! A49 A(9,12,16) 118.2534 calculate D2E/DX2 analytically ! ! A50 A(15,12,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 163.6158 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 22.6225 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -89.7715 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,13) -64.9624 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,14) -91.1656 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,5) -41.4309 calculate D2E/DX2 analytically ! ! D7 D(4,1,3,6) 177.5758 calculate D2E/DX2 analytically ! ! D8 D(4,1,3,11) 65.1818 calculate D2E/DX2 analytically ! ! D9 D(4,1,3,13) 89.991 calculate D2E/DX2 analytically ! ! D10 D(4,1,3,14) 63.7877 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) -163.6157 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -22.6227 calculate D2E/DX2 analytically ! ! D13 D(2,1,4,12) 89.7715 calculate D2E/DX2 analytically ! ! D14 D(2,1,4,15) 64.9622 calculate D2E/DX2 analytically ! ! D15 D(2,1,4,16) 91.1655 calculate D2E/DX2 analytically ! ! D16 D(3,1,4,7) 41.431 calculate D2E/DX2 analytically ! ! D17 D(3,1,4,8) -177.576 calculate D2E/DX2 analytically ! ! D18 D(3,1,4,12) -65.1818 calculate D2E/DX2 analytically ! ! D19 D(3,1,4,15) -89.991 calculate D2E/DX2 analytically ! ! D20 D(3,1,4,16) -63.7878 calculate D2E/DX2 analytically ! ! D21 D(1,3,11,9) -54.0215 calculate D2E/DX2 analytically ! ! D22 D(1,4,12,9) 54.0215 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,3) -89.7715 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,5) -64.9623 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,6) -91.1656 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,13) 163.6157 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,14) 22.6226 calculate D2E/DX2 analytically ! ! D28 D(12,9,11,3) 65.1818 calculate D2E/DX2 analytically ! ! D29 D(12,9,11,5) 89.991 calculate D2E/DX2 analytically ! ! D30 D(12,9,11,6) 63.7877 calculate D2E/DX2 analytically ! ! D31 D(12,9,11,13) -41.431 calculate D2E/DX2 analytically ! ! D32 D(12,9,11,14) 177.5759 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,4) 89.7715 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,7) 64.9623 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,8) 91.1656 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,15) -163.6157 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,16) -22.6225 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,4) -65.1818 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,7) -89.991 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,8) -63.7877 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,15) 41.431 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,16) -177.5758 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 1.429386 -0.000721 0.271084 2 1 0 1.813411 -0.000913 1.291770 3 6 0 0.952855 1.218138 -0.246931 4 6 0 0.951674 -1.219111 -0.246947 5 1 0 0.824992 1.299470 -1.324919 6 1 0 1.311163 2.144595 0.201551 7 1 0 0.823734 -1.300303 -1.324936 8 1 0 1.309087 -2.145920 0.201521 9 6 0 -1.429368 0.000666 -0.271050 10 1 0 -1.813393 0.000858 -1.291736 11 6 0 -0.951657 1.219057 0.246981 12 6 0 -0.952837 -1.218193 0.246965 13 1 0 -0.823717 1.300251 1.324970 14 1 0 -1.309069 2.145866 -0.201489 15 1 0 -0.824975 -1.299526 1.324953 16 1 0 -1.311145 -2.144650 -0.201518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407494 2.143419 0.000000 4 C 1.407494 2.143420 2.437250 0.000000 5 H 2.145464 3.084645 1.088587 2.742503 0.000000 6 H 2.149696 2.458462 1.089882 3.412463 1.811273 7 H 2.145463 3.084644 2.742502 1.088587 2.599774 8 H 2.149696 2.458463 3.412463 1.089882 3.799353 9 C 2.909706 3.599726 2.675408 2.675406 2.807075 10 H 3.599726 4.452889 3.197737 3.197734 2.940845 11 C 2.675407 3.197736 1.967515 3.132299 2.373565 12 C 2.675407 3.197736 3.132300 1.967513 3.459786 13 H 2.807076 2.940846 2.373568 3.459786 3.120921 14 H 3.511452 4.072882 2.445209 4.054145 2.555913 15 H 2.807076 2.940846 3.459788 2.373566 4.061895 16 H 3.511452 4.072882 4.054146 2.445206 4.205600 6 7 8 9 10 6 H 0.000000 7 H 3.799352 0.000000 8 H 4.290516 1.811272 0.000000 9 C 3.511452 2.807074 3.511452 0.000000 10 H 4.072882 2.940844 4.072881 1.090539 0.000000 11 C 2.445207 3.459785 4.054146 1.407495 2.143420 12 C 4.054146 2.373566 2.445208 1.407494 2.143419 13 H 2.555915 4.061894 4.205602 2.145464 3.084645 14 H 2.651049 4.205599 5.043469 2.149696 2.458463 15 H 4.205602 3.120921 2.555915 2.145464 3.084644 16 H 5.043470 2.555914 2.651048 2.149696 2.458462 11 12 13 14 15 11 C 0.000000 12 C 2.437251 0.000000 13 H 1.088587 2.742504 0.000000 14 H 1.089882 3.412463 1.811273 0.000000 15 H 2.742505 1.088587 2.599777 3.799355 0.000000 16 H 3.412463 1.089882 3.799354 4.290516 1.811272 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 1.431400 -0.000019 0.260172 2 1 0 1.823189 -0.000024 1.277904 3 6 0 0.950364 1.218612 -0.254202 4 6 0 0.950330 -1.218637 -0.254202 5 1 0 0.814255 1.299877 -1.331185 6 1 0 1.311642 2.145240 0.191536 7 1 0 0.814221 -1.299897 -1.331185 8 1 0 1.311585 -2.145275 0.191534 9 6 0 -1.431400 0.000019 -0.260172 10 1 0 -1.823189 0.000024 -1.277903 11 6 0 -0.950331 1.218638 0.254202 12 6 0 -0.950364 -1.218613 0.254202 13 1 0 -0.814222 1.299899 1.331185 14 1 0 -1.311585 2.145275 -0.191536 15 1 0 -0.814256 -1.299878 1.331185 16 1 0 -1.311641 -2.145241 -0.191536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148356 4.0709497 2.4592835 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6288052426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: F:\ines\computational labs\module 3\cope rearangement\reactants and products\chairboatts\chairts\opt=noeigen\opt_chair_ts631gd.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19751055. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 1 cycles Convg = 0.9341D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19461484. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.57D-14 2.07D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24484 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40546 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80933 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831600 0.377857 0.552865 0.552864 -0.033089 -0.028095 2 H 0.377857 0.616932 -0.053272 -0.053272 0.005619 -0.007270 3 C 0.552865 -0.053272 5.092114 -0.047611 0.375396 0.359563 4 C 0.552864 -0.053272 -0.047611 5.092115 -0.008052 0.005478 5 H -0.033089 0.005619 0.375396 -0.008052 0.575623 -0.041723 6 H -0.028095 -0.007270 0.359563 0.005478 -0.041723 0.577365 7 H -0.033089 0.005619 -0.008052 0.375396 0.004809 -0.000122 8 H -0.028095 -0.007270 0.005478 0.359563 -0.000122 -0.000204 9 C -0.055274 -0.000547 -0.040063 -0.040064 -0.007663 0.002173 10 H -0.000547 0.000027 -0.001121 -0.001121 0.001524 -0.000048 11 C -0.040064 -0.001121 0.148788 -0.021659 -0.023418 -0.009393 12 C -0.040064 -0.001121 -0.021659 0.148789 -0.000150 0.000565 13 H -0.007663 0.001524 -0.023418 -0.000150 0.002412 -0.002091 14 H 0.002173 -0.000048 -0.009393 0.000565 -0.002091 -0.000788 15 H -0.007663 0.001524 -0.000150 -0.023418 0.000066 -0.000044 16 H 0.002173 -0.000048 0.000565 -0.009393 -0.000044 -0.000002 7 8 9 10 11 12 1 C -0.033089 -0.028095 -0.055274 -0.000547 -0.040064 -0.040064 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.001121 3 C -0.008052 0.005478 -0.040063 -0.001121 0.148788 -0.021659 4 C 0.375396 0.359563 -0.040064 -0.001121 -0.021659 0.148789 5 H 0.004809 -0.000122 -0.007663 0.001524 -0.023418 -0.000150 6 H -0.000122 -0.000204 0.002173 -0.000048 -0.009393 0.000565 7 H 0.575623 -0.041723 -0.007663 0.001524 -0.000150 -0.023418 8 H -0.041723 0.577365 0.002173 -0.000048 0.000565 -0.009393 9 C -0.007663 0.002173 4.831597 0.377857 0.552865 0.552864 10 H 0.001524 -0.000048 0.377857 0.616933 -0.053272 -0.053272 11 C -0.000150 0.000565 0.552865 -0.053272 5.092115 -0.047611 12 C -0.023418 -0.009393 0.552864 -0.053272 -0.047611 5.092114 13 H 0.000066 -0.000044 -0.033089 0.005619 0.375396 -0.008052 14 H -0.000044 -0.000002 -0.028095 -0.007270 0.359563 0.005478 15 H 0.002412 -0.002091 -0.033089 0.005619 -0.008052 0.375396 16 H -0.002091 -0.000788 -0.028095 -0.007270 0.005478 0.359563 13 14 15 16 1 C -0.007663 0.002173 -0.007663 0.002173 2 H 0.001524 -0.000048 0.001524 -0.000048 3 C -0.023418 -0.009393 -0.000150 0.000565 4 C -0.000150 0.000565 -0.023418 -0.009393 5 H 0.002412 -0.002091 0.000066 -0.000044 6 H -0.002091 -0.000788 -0.000044 -0.000002 7 H 0.000066 -0.000044 0.002412 -0.002091 8 H -0.000044 -0.000002 -0.002091 -0.000788 9 C -0.033089 -0.028095 -0.033089 -0.028095 10 H 0.005619 -0.007270 0.005619 -0.007270 11 C 0.375396 0.359563 -0.008052 0.005478 12 C -0.008052 0.005478 0.375396 0.359563 13 H 0.575623 -0.041723 0.004809 -0.000122 14 H -0.041723 0.577365 -0.000122 -0.000204 15 H 0.004809 -0.000122 0.575623 -0.041723 16 H -0.000122 -0.000204 -0.041723 0.577365 Mulliken atomic charges: 1 1 C -0.045888 2 H 0.114867 3 C -0.330028 4 C -0.330029 5 H 0.150902 6 H 0.144637 7 H 0.150902 8 H 0.144637 9 C -0.045885 10 H 0.114867 11 C -0.330029 12 C -0.330028 13 H 0.150901 14 H 0.144637 15 H 0.150902 16 H 0.144637 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068980 3 C -0.034490 4 C -0.034490 9 C 0.068982 11 C -0.034491 12 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.199729 2 H 0.009253 3 C 0.126314 4 C 0.126314 5 H -0.029317 6 H -0.001759 7 H -0.029317 8 H -0.001759 9 C -0.199726 10 H 0.009252 11 C 0.126314 12 C 0.126314 13 H -0.029317 14 H -0.001759 15 H -0.029317 16 H -0.001760 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.190476 2 H 0.000000 3 C 0.095238 4 C 0.095238 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.190474 10 H 0.000000 11 C 0.095237 12 C 0.095237 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0001 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0001 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0118 YYYY= -319.8151 ZZZZ= -91.2951 XXXY= 0.0006 XXXZ= 10.2052 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4067 XXZZ= -73.1118 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306288052426D+02 E-N=-1.003392803129D+03 KE= 2.321957688242D+02 Exact polarizability: 72.864 0.000 75.898 6.017 0.000 53.231 Approx polarizability: 136.614 0.000 119.564 14.515 0.000 78.977 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.5350 0.0003 0.0008 0.0009 21.8453 27.2499 Low frequencies --- 39.6942 194.4981 267.9689 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.5350 194.4981 267.9358 Red. masses -- 10.4777 2.1448 7.9640 Frc consts -- 1.9744 0.0478 0.3369 IR Inten -- 0.0828 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 2 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 3 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 4 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 5 1 -0.11 -0.03 0.01 0.17 0.20 0.15 0.14 -0.04 -0.04 6 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 7 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 0.14 0.04 -0.04 8 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 9 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 10 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 11 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 12 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 13 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 -0.14 -0.04 0.04 14 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 15 1 -0.11 -0.03 0.01 0.17 0.20 0.15 -0.14 0.04 0.04 16 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 4 5 6 A A A Frequencies -- 375.6133 387.7318 439.3666 Red. masses -- 1.9548 4.2985 1.7817 Frc consts -- 0.1625 0.3807 0.2026 IR Inten -- 3.3005 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 2 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 3 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 4 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 5 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 6 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 7 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 8 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 9 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 10 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 11 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 12 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 13 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 14 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 15 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 16 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 7 8 9 A A A Frequencies -- 486.9909 518.3551 780.3197 Red. masses -- 1.5360 2.7520 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2471 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.03 0.24 0.00 0.02 -0.11 0.00 0.05 2 1 -0.39 0.00 0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 3 6 0.05 0.06 -0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 4 6 0.05 -0.06 -0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 5 1 0.20 0.26 -0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 6 1 0.00 -0.03 0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 7 1 0.20 -0.26 -0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 8 1 0.00 0.03 0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 9 6 -0.10 0.00 -0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 1 -0.39 0.00 0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 11 6 0.05 -0.06 -0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 12 6 0.05 0.06 -0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 13 1 0.20 -0.26 -0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 14 1 0.00 0.03 0.23 0.05 0.01 0.04 -0.27 0.01 0.16 15 1 0.20 0.26 -0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 16 1 0.00 -0.03 0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 10 11 12 A A A Frequencies -- 791.4985 828.5249 882.7228 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.4192 0.0000 30.2613 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 2 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 3 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 4 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 5 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 6 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 7 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 8 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 9 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 10 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 11 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 12 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 13 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 14 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 15 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 16 1 -0.33 0.03 0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 13 14 15 A A A Frequencies -- 940.5638 988.7924 990.0066 Red. masses -- 1.2568 1.6867 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1093 0.0000 18.9019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 2 1 0.00 -0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 3 6 0.01 0.00 0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 4 6 -0.01 0.00 -0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 5 1 -0.20 -0.29 0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 6 1 -0.20 0.19 -0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 7 1 0.20 -0.29 -0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 8 1 0.20 0.19 0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 9 6 0.00 0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 10 1 0.00 -0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 11 6 -0.01 0.00 -0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 12 6 0.01 0.00 0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 13 1 0.20 -0.29 -0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 14 1 0.20 0.19 0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 15 1 -0.20 -0.29 0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 16 1 -0.20 0.19 -0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 16 17 18 A A A Frequencies -- 1002.1484 1036.7495 1053.4056 Red. masses -- 1.0373 1.6530 1.2821 Frc consts -- 0.6138 1.0468 0.8382 IR Inten -- 0.0000 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 2 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 3 6 0.01 0.01 0.02 -0.03 -0.11 0.01 -0.02 -0.07 0.01 4 6 -0.01 0.01 -0.02 -0.03 0.11 0.01 -0.02 0.07 0.01 5 1 0.24 -0.23 -0.03 0.08 0.04 0.01 0.19 0.01 -0.02 6 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 0.37 -0.25 0.05 7 1 -0.24 -0.23 0.03 0.08 -0.04 0.01 0.19 -0.01 -0.02 8 1 0.26 0.16 0.07 0.33 0.30 0.12 0.37 0.25 0.05 9 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 10 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 11 6 0.01 -0.01 0.02 -0.03 0.11 0.01 0.02 -0.07 -0.01 12 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 0.02 0.07 -0.01 13 1 0.24 0.23 -0.03 0.08 -0.04 0.01 -0.19 0.01 0.02 14 1 -0.26 -0.16 -0.07 0.33 0.30 0.12 -0.37 -0.25 -0.05 15 1 -0.24 0.23 0.03 0.08 0.04 0.01 -0.19 -0.01 0.02 16 1 0.26 -0.16 0.07 0.33 -0.30 0.12 -0.37 0.25 -0.05 19 20 21 A A A Frequencies -- 1056.0553 1127.1781 1127.5250 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 2 1 0.00 0.16 0.00 0.00 0.03 0.00 -0.26 0.00 0.06 3 6 -0.01 -0.01 0.02 0.06 -0.02 -0.02 0.03 -0.03 0.05 4 6 0.01 -0.01 -0.02 -0.06 -0.02 0.02 0.03 0.03 0.05 5 1 -0.41 0.12 0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 6 1 0.20 -0.09 0.02 -0.34 0.08 0.08 0.07 -0.04 0.01 7 1 0.41 0.12 -0.09 0.33 0.06 -0.04 -0.43 0.02 0.12 8 1 -0.20 -0.09 -0.02 0.34 0.08 -0.08 0.07 0.04 0.01 9 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 10 1 0.00 0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 11 6 0.01 -0.01 -0.02 0.06 0.02 -0.02 -0.03 -0.03 -0.05 12 6 -0.01 -0.01 0.02 -0.06 0.02 0.02 -0.03 0.03 -0.05 13 1 0.41 0.12 -0.09 -0.33 -0.06 0.04 0.43 -0.02 -0.12 14 1 -0.20 -0.09 -0.02 -0.34 -0.08 0.08 -0.07 -0.04 -0.01 15 1 -0.41 0.12 0.09 0.33 -0.06 -0.04 0.43 0.02 -0.12 16 1 0.20 -0.09 0.02 0.34 -0.08 -0.08 -0.07 0.04 -0.01 22 23 24 A A A Frequencies -- 1160.8353 1260.0162 1271.6602 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5141 1.4972 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 2 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 3 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 4 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 5 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 6 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 7 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 8 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 9 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 10 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 11 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 12 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 13 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 14 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 15 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 16 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 25 26 27 A A A Frequencies -- 1297.1185 1301.6555 1439.5471 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7090 0.5803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 3 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 4 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 5 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 6 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 7 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 8 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 9 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 11 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 12 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 13 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 14 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 15 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 16 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 28 29 30 A A A Frequencies -- 1472.5581 1549.5186 1550.5101 Red. masses -- 1.2273 1.2601 1.2371 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3066 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 2 1 0.00 0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 3 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.04 4 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 0.01 0.06 0.04 5 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 0.09 0.32 0.05 6 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 7 1 -0.10 0.27 -0.02 -0.09 0.32 -0.05 0.09 -0.32 0.05 8 1 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 9 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 10 1 0.00 -0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 11 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.04 12 6 0.01 0.00 -0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.04 13 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 -0.09 0.32 -0.05 14 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 15 1 -0.10 -0.27 -0.02 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 16 1 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 31 32 33 A A A Frequencies -- 1556.0671 1609.5403 3127.8841 Red. masses -- 1.6155 2.9395 1.0584 Frc consts -- 2.3047 4.4867 6.1007 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 6 0.01 0.08 -0.03 -0.03 0.13 -0.03 0.00 -0.03 0.02 4 6 -0.01 0.08 0.03 0.03 0.13 0.03 0.00 -0.03 -0.02 5 1 -0.11 -0.33 -0.04 -0.04 -0.31 -0.07 -0.05 0.02 -0.34 6 1 -0.01 -0.07 0.29 0.03 -0.01 0.22 0.11 0.30 0.16 7 1 0.11 -0.33 0.04 0.04 -0.31 0.07 0.05 0.02 0.34 8 1 0.01 -0.07 -0.29 -0.03 -0.01 -0.22 -0.11 0.30 -0.16 9 6 0.00 -0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 6 -0.01 0.08 0.03 -0.03 -0.13 -0.03 0.00 0.03 0.02 12 6 0.01 0.08 -0.03 0.03 -0.13 0.03 0.00 0.03 -0.02 13 1 0.11 -0.33 0.04 -0.04 0.31 -0.07 -0.05 -0.02 -0.34 14 1 0.01 -0.07 -0.29 0.03 0.01 0.22 0.11 -0.30 0.16 15 1 -0.11 -0.33 -0.04 0.04 0.31 0.07 0.05 -0.02 0.34 16 1 -0.01 -0.07 0.29 -0.03 0.01 -0.22 -0.11 -0.30 -0.16 34 35 36 A A A Frequencies -- 3128.9186 3132.0887 3132.6201 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1060 6.1111 6.1299 IR Inten -- 25.2924 52.7864 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 2 1 0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 3 6 0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 4 6 0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 0.03 0.01 5 1 0.05 -0.01 0.30 0.05 -0.02 0.35 -0.05 0.01 -0.28 6 1 -0.12 -0.31 -0.16 -0.11 -0.29 -0.15 0.11 0.29 0.15 7 1 0.05 0.01 0.30 -0.05 -0.02 -0.35 -0.05 -0.01 -0.28 8 1 -0.12 0.31 -0.16 0.11 -0.29 0.15 0.11 -0.29 0.15 9 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 10 1 0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 0.28 11 6 0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 12 6 0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 13 1 0.05 0.01 0.30 -0.05 -0.02 -0.35 0.05 0.01 0.28 14 1 -0.12 0.31 -0.16 0.11 -0.29 0.15 -0.11 0.29 -0.15 15 1 0.05 -0.01 0.30 0.05 -0.02 0.35 0.05 -0.01 0.28 16 1 -0.12 -0.31 -0.16 -0.11 -0.29 -0.15 -0.11 -0.29 -0.15 37 38 39 A A A Frequencies -- 3143.6724 3144.9531 3196.4108 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3382 6.3289 6.7111 IR Inten -- 21.8234 0.0000 11.1854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 4 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 5 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 -0.05 0.03 -0.34 6 1 0.01 0.03 0.02 0.03 0.07 0.04 -0.12 -0.30 -0.14 7 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 0.05 0.03 0.34 8 1 0.01 -0.03 0.02 0.03 -0.07 0.04 0.12 -0.30 0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 13 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 0.05 0.03 0.34 14 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 0.12 -0.30 0.14 15 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 -0.05 0.03 -0.34 16 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 -0.12 -0.30 -0.14 40 41 42 A A A Frequencies -- 3199.7266 3200.5418 3202.7678 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7221 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 4 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 1 0.05 -0.03 0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 6 1 0.11 0.30 0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 7 1 0.05 0.03 0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 8 1 0.11 -0.30 0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 13 1 -0.05 -0.03 -0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 14 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 15 1 -0.05 0.03 -0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 16 1 -0.11 -0.30 -0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.73575 443.32191 733.84838 X 0.99990 0.00001 0.01409 Y -0.00001 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21668 0.19537 0.11803 Rotational constants (GHZ): 4.51484 4.07095 2.45928 1 imaginary frequencies ignored. Zero-point vibrational energy 372963.3 (Joules/Mol) 89.14037 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.84 385.50 540.42 557.86 632.15 (Kelvin) 700.67 745.80 1122.70 1138.79 1192.06 1270.04 1353.26 1422.65 1424.40 1441.87 1491.65 1515.61 1519.43 1621.76 1622.25 1670.18 1812.88 1829.63 1866.26 1872.79 2071.18 2118.68 2229.41 2230.84 2238.83 2315.77 4500.32 4501.81 4506.37 4507.14 4523.04 4524.88 4598.92 4603.69 4604.86 4608.06 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147975 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.856 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.882938D-52 -52.054070 -119.858925 Total V=0 0.193283D+14 13.286194 30.592592 Vib (Bot) 0.234011D-64 -64.630763 -148.817831 Vib (Bot) 1 0.102731D+01 0.011701 0.026942 Vib (Bot) 2 0.722055D+00 -0.141430 -0.325655 Vib (Bot) 3 0.482832D+00 -0.316204 -0.728087 Vib (Bot) 4 0.463779D+00 -0.333689 -0.768346 Vib (Bot) 5 0.393654D+00 -0.404886 -0.932284 Vib (Bot) 6 0.341363D+00 -0.466783 -1.074808 Vib (Bot) 7 0.311866D+00 -0.506032 -1.165183 Vib (V=0) 0.512272D+01 0.709501 1.633686 Vib (V=0) 1 0.164252D+01 0.215512 0.496234 Vib (V=0) 2 0.137827D+01 0.139335 0.320831 Vib (V=0) 3 0.119507D+01 0.077394 0.178207 Vib (V=0) 4 0.118198D+01 0.072609 0.167188 Vib (V=0) 5 0.113637D+01 0.055519 0.127837 Vib (V=0) 6 0.110542D+01 0.043526 0.100222 Vib (V=0) 7 0.108929D+01 0.037143 0.085524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129091D+06 5.110896 11.768272 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012132 0.000000119 0.000037217 2 1 -0.000004246 -0.000000069 -0.000007984 3 6 -0.000000982 0.000029148 -0.000011511 4 6 -0.000000589 -0.000029122 -0.000011476 5 1 0.000004406 -0.000000103 0.000003723 6 1 -0.000001120 -0.000004986 0.000000426 7 1 0.000004221 0.000000040 0.000003610 8 1 -0.000001248 0.000004994 0.000000478 9 6 -0.000011866 0.000000344 -0.000037185 10 1 0.000004287 0.000000046 0.000008040 11 6 0.000000250 0.000028474 0.000011634 12 6 0.000000891 -0.000029039 0.000011387 13 1 -0.000004179 -0.000000042 -0.000003864 14 1 0.000001223 -0.000004957 -0.000000455 15 1 -0.000004298 0.000000107 -0.000003657 16 1 0.000001118 0.000005046 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037217 RMS 0.000012365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026787 RMS 0.000005332 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01959 0.00414 0.00588 0.00592 0.00642 Eigenvalues --- 0.01443 0.01527 0.01738 0.01808 0.01868 Eigenvalues --- 0.02091 0.02361 0.02419 0.02425 0.02628 Eigenvalues --- 0.04100 0.05829 0.06359 0.07188 0.07506 Eigenvalues --- 0.08589 0.08757 0.09066 0.09326 0.10859 Eigenvalues --- 0.10880 0.11462 0.13842 0.25468 0.25610 Eigenvalues --- 0.27648 0.28553 0.28625 0.29545 0.30260 Eigenvalues --- 0.32771 0.33919 0.34579 0.34981 0.38940 Eigenvalues --- 0.45137 0.47084 Eigenvectors required to have negative eigenvalues: R6 R11 R8 R15 R17 1 0.36277 -0.36277 0.23093 0.23093 -0.23093 R13 R16 R7 R12 R14 1 -0.23093 -0.13742 0.13742 -0.13742 0.13742 Angle between quadratic step and forces= 75.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003420 RMS(Int)= 0.00000000 Iteration 2 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 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R2 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R3 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R4 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R5 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R6 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R7 4.48539 0.00000 0.00000 0.00013 0.00013 4.48553 R8 4.62077 0.00000 0.00000 0.00016 0.00016 4.62094 R9 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R10 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R11 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R12 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R13 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R14 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R15 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R16 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R17 4.62077 0.00000 0.00000 0.00016 0.00016 4.62094 R18 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R19 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R20 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R21 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R22 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R23 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R24 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 A1 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A2 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A3 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A4 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A5 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A6 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A7 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A8 2.25868 0.00000 0.00000 -0.00006 -0.00006 2.25863 A9 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A10 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A11 1.45192 0.00000 0.00000 0.00001 0.00001 1.45193 A12 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A13 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A14 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A15 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A16 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A19 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A22 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A23 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A24 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A25 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A27 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A28 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A29 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A30 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A31 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A32 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A33 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A34 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A35 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A36 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A37 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A38 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A39 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A43 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A44 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A45 2.25868 0.00000 0.00000 -0.00006 -0.00006 2.25863 A46 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A47 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A48 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A49 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D2 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39475 D3 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D4 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D5 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D6 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72301 D7 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D8 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D9 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D10 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D11 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D12 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D13 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D14 1.13381 0.00000 0.00000 0.00009 0.00009 1.13390 D15 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D16 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72301 D17 -3.09929 0.00000 0.00000 -0.00004 -0.00004 -3.09933 D18 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D19 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D20 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D21 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94287 D22 0.94285 0.00000 0.00000 0.00001 0.00001 0.94287 D23 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D24 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D25 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D26 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D27 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 D28 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D29 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D30 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D31 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D32 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D33 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D34 1.13381 0.00000 0.00000 0.00009 0.00009 1.13390 D35 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D36 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D37 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39475 D38 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D39 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D40 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D41 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72301 D42 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000105 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-5.169275D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9675 -DE/DX = 0.0 ! ! R7 R(3,13) 2.3736 -DE/DX = 0.0 ! ! R8 R(3,14) 2.4452 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0886 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R11 R(4,12) 1.9675 -DE/DX = 0.0 ! ! R12 R(4,15) 2.3736 -DE/DX = 0.0 ! ! R13 R(4,16) 2.4452 -DE/DX = 0.0 ! ! R14 R(5,11) 2.3736 -DE/DX = 0.0 ! ! R15 R(6,11) 2.4452 -DE/DX = 0.0 ! ! R16 R(7,12) 2.3736 -DE/DX = 0.0 ! ! R17 R(8,12) 2.4452 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R19 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0899 -DE/DX = 0.0 ! ! R23 R(12,15) 1.0886 -DE/DX = 0.0 ! ! R24 R(12,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.6354 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.951 -DE/DX = 0.0 ! ! A4 A(1,3,5) 117.9645 -DE/DX = 0.0 ! ! A5 A(1,3,6) 118.2534 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6352 -DE/DX = 0.0 ! ! A7 A(1,3,13) 92.2714 -DE/DX = 0.0 ! ! A8 A(1,3,14) 129.4131 -DE/DX = 0.0 ! ! A9 A(5,3,6) 112.4945 -DE/DX = 0.0 ! ! A10 A(5,3,13) 124.4234 -DE/DX = 0.0 ! ! A11 A(5,3,14) 83.1888 -DE/DX = 0.0 ! ! A12 A(6,3,13) 86.7983 -DE/DX = 0.0 ! ! A13 A(6,3,14) 88.5075 -DE/DX = 0.0 ! ! A14 A(13,3,14) 44.126 -DE/DX = 0.0 ! ! A15 A(1,4,7) 117.9644 -DE/DX = 0.0 ! ! A16 A(1,4,8) 118.2534 -DE/DX = 0.0 ! ! A17 A(1,4,12) 103.6353 -DE/DX = 0.0 ! ! A18 A(1,4,15) 92.2715 -DE/DX = 0.0 ! ! A19 A(1,4,16) 129.4132 -DE/DX = 0.0 ! ! A20 A(7,4,8) 112.4944 -DE/DX = 0.0 ! ! A21 A(7,4,15) 124.4236 -DE/DX = 0.0 ! ! A22 A(7,4,16) 83.189 -DE/DX = 0.0 ! ! A23 A(8,4,15) 86.7984 -DE/DX = 0.0 ! ! A24 A(8,4,16) 88.5075 -DE/DX = 0.0 ! ! A25 A(15,4,16) 44.126 -DE/DX = 0.0 ! ! A26 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A27 A(10,9,12) 117.6354 -DE/DX = 0.0 ! ! A28 A(11,9,12) 119.9511 -DE/DX = 0.0 ! ! A29 A(3,11,9) 103.6352 -DE/DX = 0.0 ! ! A30 A(5,11,6) 44.126 -DE/DX = 0.0 ! ! A31 A(5,11,9) 92.2714 -DE/DX = 0.0 ! ! A32 A(5,11,13) 124.4236 -DE/DX = 0.0 ! ! A33 A(5,11,14) 86.7983 -DE/DX = 0.0 ! ! A34 A(6,11,9) 129.4131 -DE/DX = 0.0 ! ! A35 A(6,11,13) 83.189 -DE/DX = 0.0 ! ! A36 A(6,11,14) 88.5076 -DE/DX = 0.0 ! ! A37 A(9,11,13) 117.9645 -DE/DX = 0.0 ! ! A38 A(9,11,14) 118.2534 -DE/DX = 0.0 ! ! A39 A(13,11,14) 112.4945 -DE/DX = 0.0 ! ! A40 A(4,12,9) 103.6352 -DE/DX = 0.0 ! ! A41 A(7,12,8) 44.126 -DE/DX = 0.0 ! ! A42 A(7,12,9) 92.2714 -DE/DX = 0.0 ! ! A43 A(7,12,15) 124.4235 -DE/DX = 0.0 ! ! A44 A(7,12,16) 86.7983 -DE/DX = 0.0 ! ! A45 A(8,12,9) 129.4131 -DE/DX = 0.0 ! ! A46 A(8,12,15) 83.1889 -DE/DX = 0.0 ! ! A47 A(8,12,16) 88.5075 -DE/DX = 0.0 ! ! A48 A(9,12,15) 117.9645 -DE/DX = 0.0 ! ! A49 A(9,12,16) 118.2534 -DE/DX = 0.0 ! ! A50 A(15,12,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 163.6158 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 22.6225 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.7715 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) -64.9624 -DE/DX = 0.0 ! ! D5 D(2,1,3,14) -91.1656 -DE/DX = 0.0 ! ! D6 D(4,1,3,5) -41.4309 -DE/DX = 0.0 ! ! D7 D(4,1,3,6) 177.5758 -DE/DX = 0.0 ! ! D8 D(4,1,3,11) 65.1818 -DE/DX = 0.0 ! ! D9 D(4,1,3,13) 89.991 -DE/DX = 0.0 ! ! D10 D(4,1,3,14) 63.7877 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) -163.6157 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -22.6227 -DE/DX = 0.0 ! ! D13 D(2,1,4,12) 89.7715 -DE/DX = 0.0 ! ! D14 D(2,1,4,15) 64.9622 -DE/DX = 0.0 ! ! D15 D(2,1,4,16) 91.1655 -DE/DX = 0.0 ! ! D16 D(3,1,4,7) 41.431 -DE/DX = 0.0 ! ! D17 D(3,1,4,8) -177.576 -DE/DX = 0.0 ! ! D18 D(3,1,4,12) -65.1818 -DE/DX = 0.0 ! ! D19 D(3,1,4,15) -89.991 -DE/DX = 0.0 ! ! D20 D(3,1,4,16) -63.7878 -DE/DX = 0.0 ! ! D21 D(1,3,11,9) -54.0215 -DE/DX = 0.0 ! ! D22 D(1,4,12,9) 54.0215 -DE/DX = 0.0 ! ! D23 D(10,9,11,3) -89.7715 -DE/DX = 0.0 ! ! D24 D(10,9,11,5) -64.9623 -DE/DX = 0.0 ! ! D25 D(10,9,11,6) -91.1656 -DE/DX = 0.0 ! ! D26 D(10,9,11,13) 163.6157 -DE/DX = 0.0 ! ! D27 D(10,9,11,14) 22.6226 -DE/DX = 0.0 ! ! D28 D(12,9,11,3) 65.1818 -DE/DX = 0.0 ! ! D29 D(12,9,11,5) 89.991 -DE/DX = 0.0 ! ! D30 D(12,9,11,6) 63.7877 -DE/DX = 0.0 ! ! D31 D(12,9,11,13) -41.431 -DE/DX = 0.0 ! ! D32 D(12,9,11,14) 177.5759 -DE/DX = 0.0 ! ! D33 D(10,9,12,4) 89.7715 -DE/DX = 0.0 ! ! D34 D(10,9,12,7) 64.9623 -DE/DX = 0.0 ! ! D35 D(10,9,12,8) 91.1656 -DE/DX = 0.0 ! ! D36 D(10,9,12,15) -163.6157 -DE/DX = 0.0 ! ! D37 D(10,9,12,16) -22.6225 -DE/DX = 0.0 ! ! D38 D(11,9,12,4) -65.1818 -DE/DX = 0.0 ! ! D39 D(11,9,12,7) -89.991 -DE/DX = 0.0 ! ! D40 D(11,9,12,8) -63.7877 -DE/DX = 0.0 ! ! D41 D(11,9,12,15) 41.431 -DE/DX = 0.0 ! ! 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THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 17 minutes 1.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 20:23:17 2011.