Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pah111/Documents/Physical computational/Gau-1047.inp" -scrdir="/Users/pah111/Documents/Physical computational/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 1071. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 D.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, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 21-Oct-2013 ****************************************** %chk=chair_opt_freq2.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 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=1,13=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; ---------------- Chair_TS_optfreq ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.0252 -2.69151 -2.26333 H -0.28744 -3.72458 -2.11793 C 1.31155 -2.38578 -2.48219 H 2.06243 -3.15064 -2.50411 H 1.63039 -1.37134 -2.63233 C -1.046 -1.75094 -2.22344 H -2.06403 -2.03947 -2.05117 H -0.84176 -0.70564 -2.36103 C 0.67033 -1.34091 -0.34124 H 0.96781 -0.30726 -0.32692 C -0.67612 -1.63132 -0.16512 H -1.39969 -0.85428 -0.01684 H -1.0292 -2.64552 -0.16924 C 1.65729 -2.29768 -0.53817 H 2.68454 -2.02063 -0.66977 H 1.41762 -3.34428 -0.56046 Add virtual bond connecting atoms C11 and C6 Dist= 3.96D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.74D+00. Add virtual bond connecting atoms H16 and H4 Dist= 3.89D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0757 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3886 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0721 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0739 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.9765 calculate D2E/DX2 analytically ! ! R7 R(4,16) 2.057 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0721 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.0947 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0757 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3886 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0721 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0721 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8667 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8658 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.2673 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.3585 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.0515 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 91.3287 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.5896 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 85.9509 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 92.4916 calculate D2E/DX2 analytically ! ! A10 A(3,4,16) 80.1121 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 121.358 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 121.0508 calculate D2E/DX2 analytically ! ! A13 A(1,6,11) 86.394 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.5908 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 91.4413 calculate D2E/DX2 analytically ! ! A16 A(8,6,11) 92.105 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 117.8667 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 117.8658 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 124.2673 calculate D2E/DX2 analytically ! ! A20 A(6,11,9) 93.3551 calculate D2E/DX2 analytically ! ! A21 A(6,11,12) 93.3316 calculate D2E/DX2 analytically ! ! A22 A(6,11,13) 83.3525 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 121.3585 calculate D2E/DX2 analytically ! ! A24 A(9,11,13) 121.0515 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 117.5896 calculate D2E/DX2 analytically ! ! A26 A(3,14,9) 92.6287 calculate D2E/DX2 analytically ! ! A27 A(3,14,15) 93.3478 calculate D2E/DX2 analytically ! ! A28 A(3,14,16) 84.0945 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 121.358 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 121.0508 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 117.5908 calculate D2E/DX2 analytically ! ! A32 A(4,16,14) 81.831 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.1473 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.926 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -86.215 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -179.9701 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.2512 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 93.9621 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.1498 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 179.9279 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 89.6404 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 179.9727 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -0.2493 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -90.5367 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,16) -62.9892 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,16) 116.7969 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,16) 26.0988 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,9) -56.1754 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,15) -177.8106 calculate D2E/DX2 analytically ! ! D18 D(1,3,14,16) 64.7784 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,9) -177.5206 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,15) 60.8442 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,16) -56.5667 calculate D2E/DX2 analytically ! ! D22 D(5,3,14,9) 64.9856 calculate D2E/DX2 analytically ! ! D23 D(5,3,14,15) -56.6496 calculate D2E/DX2 analytically ! ! D24 D(5,3,14,16) -174.0605 calculate D2E/DX2 analytically ! ! D25 D(3,4,16,14) -54.6776 calculate D2E/DX2 analytically ! ! D26 D(1,6,11,9) 55.0255 calculate D2E/DX2 analytically ! ! D27 D(1,6,11,12) 176.7329 calculate D2E/DX2 analytically ! ! D28 D(1,6,11,13) -65.8623 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,9) 176.3575 calculate D2E/DX2 analytically ! ! D30 D(7,6,11,12) -61.9352 calculate D2E/DX2 analytically ! ! D31 D(7,6,11,13) 55.4696 calculate D2E/DX2 analytically ! ! D32 D(8,6,11,9) -65.9622 calculate D2E/DX2 analytically ! ! D33 D(8,6,11,12) 55.7451 calculate D2E/DX2 analytically ! ! D34 D(8,6,11,13) 173.1499 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,6) 95.8165 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,12) -0.1473 calculate D2E/DX2 analytically ! ! D37 D(10,9,11,13) -179.926 calculate D2E/DX2 analytically ! ! D38 D(14,9,11,6) -84.0064 calculate D2E/DX2 analytically ! ! D39 D(14,9,11,12) -179.9701 calculate D2E/DX2 analytically ! ! D40 D(14,9,11,13) 0.2512 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,3) -95.3842 calculate D2E/DX2 analytically ! ! D42 D(10,9,14,15) 0.1498 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,16) 179.9279 calculate D2E/DX2 analytically ! ! D44 D(11,9,14,3) 84.4387 calculate D2E/DX2 analytically ! ! D45 D(11,9,14,15) 179.9727 calculate D2E/DX2 analytically ! ! D46 D(11,9,14,16) -0.2493 calculate D2E/DX2 analytically ! ! D47 D(3,14,16,4) 25.996 calculate D2E/DX2 analytically ! ! D48 D(9,14,16,4) 115.5116 calculate D2E/DX2 analytically ! ! D49 D(15,14,16,4) -64.7023 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025205 -2.691506 -2.263332 2 1 0 -0.287439 -3.724579 -2.117927 3 6 0 1.311549 -2.385778 -2.482187 4 1 0 2.062431 -3.150639 -2.504106 5 1 0 1.630385 -1.371335 -2.632328 6 6 0 -1.046001 -1.750939 -2.223439 7 1 0 -2.064032 -2.039471 -2.051172 8 1 0 -0.841759 -0.705643 -2.361033 9 6 0 0.670327 -1.340914 -0.341244 10 1 0 0.967813 -0.307257 -0.326919 11 6 0 -0.676121 -1.631318 -0.165115 12 1 0 -1.399686 -0.854281 -0.016845 13 1 0 -1.029202 -2.645522 -0.169240 14 6 0 1.657289 -2.297684 -0.538169 15 1 0 2.684536 -2.020630 -0.669767 16 1 0 1.417621 -3.344275 -0.560456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075709 0.000000 3 C 1.388625 2.117035 0.000000 4 H 2.151046 2.449578 1.072061 0.000000 5 H 2.149415 3.079028 1.073915 1.835490 0.000000 6 C 1.388626 2.117027 2.455202 3.420568 2.733923 7 H 2.151041 2.449557 3.420563 4.297388 3.799061 8 H 2.149409 3.079017 2.733911 3.799052 2.574538 9 C 2.449956 3.123424 2.467092 3.145001 2.484291 10 H 3.228068 4.057272 3.013899 3.744750 2.624153 11 C 2.439304 2.888994 3.144657 3.908821 3.387433 12 H 3.211121 3.726962 3.971674 4.842105 4.036016 13 H 2.322789 2.347756 3.300956 3.907037 3.842364 14 C 2.441735 2.883337 1.976488 2.180959 2.290054 15 H 3.214377 3.719307 2.302888 2.242484 2.320445 16 H 2.325433 2.340422 2.150121 2.056952 2.868870 6 7 8 9 10 6 C 0.000000 7 H 1.072060 0.000000 8 H 1.073914 1.835500 0.000000 9 C 2.580031 3.299781 2.601830 0.000000 10 H 3.120329 3.894316 2.751524 1.075709 0.000000 11 C 2.094712 2.376993 2.388800 1.388625 2.117035 12 H 2.407934 2.446327 2.414248 2.151046 2.449578 13 H 2.240602 2.231556 2.932955 2.149415 3.079028 14 C 3.232158 4.025429 3.478890 1.388626 2.117027 15 H 4.050128 4.945455 4.126055 2.151041 2.449557 16 H 3.372487 4.005827 3.912705 2.149409 3.079017 11 12 13 14 15 11 C 0.000000 12 H 1.072061 0.000000 13 H 1.073915 1.835490 0.000000 14 C 2.455202 3.420568 2.733923 0.000000 15 H 3.420563 4.297388 3.799061 1.072060 0.000000 16 H 2.733911 3.799052 2.574538 1.073914 1.835500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180061 -1.130119 -0.347194 2 1 0 0.207502 -1.381429 -1.392775 3 6 0 -1.056414 -1.115573 0.284625 4 1 0 -1.958013 -1.344312 -0.248398 5 1 0 -1.143188 -0.870584 1.326616 6 6 0 1.383813 -0.844823 0.283575 7 1 0 2.313161 -0.870376 -0.250253 8 1 0 1.415651 -0.586705 1.325522 9 6 0 -0.194499 1.195698 0.325533 10 1 0 -0.255790 1.598964 1.320908 11 6 0 1.054715 1.145955 -0.278841 12 1 0 1.932684 1.498989 0.224998 13 1 0 1.174553 0.754478 -1.271654 14 6 0 -1.369234 0.755559 -0.269914 15 1 0 -2.310007 0.815712 0.240614 16 1 0 -1.367209 0.345079 -1.262282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7090687 4.3713333 2.6790862 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.0362082203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724787. 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. SCF Done: E(RHF) = -231.543734250 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0003 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701170. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-02 1.05D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-03 1.89D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.57D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 1.08D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-09 9.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-11 5.84D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-14 3.46D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 303 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17318 -11.17054 -11.16992 -11.16584 -11.15213 Alpha occ. eigenvalues -- -11.14522 -1.12174 -1.01699 -0.97739 -0.86115 Alpha occ. eigenvalues -- -0.77197 -0.76217 -0.65703 -0.63595 -0.62712 Alpha occ. eigenvalues -- -0.58223 -0.54337 -0.51228 -0.50432 -0.50019 Alpha occ. eigenvalues -- -0.49221 -0.30240 -0.26822 Alpha virt. eigenvalues -- 0.16885 0.17763 0.26161 0.27874 0.28557 Alpha virt. eigenvalues -- 0.28720 0.33119 0.34931 0.36742 0.37215 Alpha virt. eigenvalues -- 0.38119 0.39854 0.43015 0.52950 0.55864 Alpha virt. eigenvalues -- 0.56795 0.61572 0.89929 0.91288 0.92809 Alpha virt. eigenvalues -- 0.94181 0.95830 0.99710 1.02398 1.05533 Alpha virt. eigenvalues -- 1.06533 1.08458 1.13219 1.20050 1.21448 Alpha virt. eigenvalues -- 1.24039 1.28945 1.30432 1.32860 1.34463 Alpha virt. eigenvalues -- 1.36048 1.37275 1.41831 1.42582 1.43668 Alpha virt. eigenvalues -- 1.49019 1.55362 1.62394 1.65077 1.73670 Alpha virt. eigenvalues -- 1.81731 1.92169 2.19634 2.22949 2.27649 Alpha virt. eigenvalues -- 2.86039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.488412 0.404007 0.441920 -0.046542 -0.048058 0.491461 2 H 0.404007 0.451239 -0.040654 -0.001102 0.001784 -0.038192 3 C 0.441920 -0.040654 5.484219 0.393532 0.400289 -0.095455 4 H -0.046542 -0.001102 0.393532 0.455776 -0.018081 0.002427 5 H -0.048058 0.001784 0.400289 -0.018081 0.453184 0.002033 6 C 0.491461 -0.038192 -0.095455 0.002427 0.002033 5.389358 7 H -0.048052 -0.001213 0.002454 -0.000046 0.000000 0.392745 8 H -0.050165 0.001800 0.001848 -0.000008 0.001215 0.400034 9 C -0.157998 0.002134 -0.100053 0.002378 -0.005700 -0.072165 10 H 0.001362 -0.000004 0.001077 -0.000027 0.000859 0.000977 11 C -0.095609 0.000529 -0.020187 0.000286 0.000916 0.000605 12 H 0.001488 -0.000002 0.000161 0.000000 -0.000002 -0.004404 13 H -0.014289 0.001004 0.000934 -0.000021 0.000016 -0.028557 14 C -0.100277 0.000442 0.038507 -0.021131 -0.024785 -0.014882 15 H 0.002591 -0.000004 -0.012177 -0.002221 -0.001185 0.000094 16 H -0.013007 0.001669 -0.040276 -0.002622 0.002566 0.000751 7 8 9 10 11 12 1 C -0.048052 -0.050165 -0.157998 0.001362 -0.095609 0.001488 2 H -0.001213 0.001800 0.002134 -0.000004 0.000529 -0.000002 3 C 0.002454 0.001848 -0.100053 0.001077 -0.020187 0.000161 4 H -0.000046 -0.000008 0.002378 -0.000027 0.000286 0.000000 5 H 0.000000 0.001215 -0.005700 0.000859 0.000916 -0.000002 6 C 0.392745 0.400034 -0.072165 0.000977 0.000605 -0.004404 7 H 0.453907 -0.019925 0.001413 -0.000012 -0.008372 -0.001089 8 H -0.019925 0.452987 -0.003684 0.000548 -0.014974 -0.000903 9 C 0.001413 -0.003684 5.431496 0.406375 0.491995 -0.045652 10 H -0.000012 0.000548 0.406375 0.451764 -0.037073 -0.001366 11 C -0.008372 -0.014974 0.491995 -0.037073 5.420090 0.391467 12 H -0.001089 -0.000903 -0.045652 -0.001366 0.391467 0.450428 13 H -0.001090 0.001576 -0.050570 0.001791 0.407986 -0.020568 14 C 0.000119 0.000584 0.437365 -0.040065 -0.098507 0.002431 15 H 0.000000 -0.000001 -0.044774 -0.001240 0.002404 -0.000043 16 H -0.000007 0.000015 -0.047600 0.001765 0.002739 -0.000002 13 14 15 16 1 C -0.014289 -0.100277 0.002591 -0.013007 2 H 0.001004 0.000442 -0.000004 0.001669 3 C 0.000934 0.038507 -0.012177 -0.040276 4 H -0.000021 -0.021131 -0.002221 -0.002622 5 H 0.000016 -0.024785 -0.001185 0.002566 6 C -0.028557 -0.014882 0.000094 0.000751 7 H -0.001090 0.000119 0.000000 -0.000007 8 H 0.001576 0.000584 -0.000001 0.000015 9 C -0.050570 0.437365 -0.044774 -0.047600 10 H 0.001791 -0.040065 -0.001240 0.001765 11 C 0.407986 -0.098507 0.002404 0.002739 12 H -0.020568 0.002431 -0.000043 -0.000002 13 H 0.470245 0.002501 -0.000004 0.001178 14 C 0.002501 5.480125 0.391515 0.405391 15 H -0.000004 0.391515 0.448230 -0.019139 16 H 0.001178 0.405391 -0.019139 0.470070 Mulliken charges: 1 1 C -0.257244 2 H 0.216566 3 C -0.456139 4 H 0.237403 5 H 0.234951 6 C -0.426831 7 H 0.229166 8 H 0.229055 9 C -0.244960 10 H 0.213270 11 C -0.444294 12 H 0.228055 13 H 0.227869 14 C -0.459331 15 H 0.235955 16 H 0.236511 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040678 3 C 0.016215 6 C 0.031390 9 C -0.031690 11 C 0.011630 14 C 0.013134 APT charges: 1 1 C -0.464966 2 H 0.445281 3 C -0.819454 4 H 0.479406 5 H 0.352054 6 C -0.839867 7 H 0.510688 8 H 0.361028 9 C -0.517561 10 H 0.468346 11 C -0.842182 12 H 0.520664 13 H 0.323728 14 C -0.810497 15 H 0.516227 16 H 0.317104 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019684 3 C 0.012006 6 C 0.031850 9 C -0.049215 11 C 0.002209 14 C 0.022834 Electronic spatial extent (au): = 539.5999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0768 Y= -0.0960 Z= 0.0725 Tot= 0.1427 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7819 YY= -47.3494 ZZ= -36.7232 XY= 1.5316 XZ= -0.3257 YZ= 2.7121 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8362 YY= -7.7313 ZZ= 2.8950 XY= 1.5316 XZ= -0.3257 YZ= 2.7121 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0745 YYY= 1.2787 ZZZ= 0.5570 XYY= 0.4025 XXY= 0.0403 XXZ= 0.2679 XZZ= 0.1296 YZZ= -0.7855 YYZ= 1.2204 XYZ= -0.3182 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.0947 YYYY= -352.2841 ZZZZ= -91.5722 XXXY= 5.6843 XXXZ= -2.7992 YYYX= 6.0784 YYYZ= 10.8522 ZZZX= -0.7157 ZZZY= 5.8349 XXYY= -111.0304 XXZZ= -70.6241 YYZZ= -68.0494 XXYZ= 6.4281 YYXZ= 0.3689 ZZXY= 0.6554 N-N= 2.370362082203D+02 E-N=-1.012411824015D+03 KE= 2.314790837281D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 75.892 1.331 57.591 0.045 1.258 48.379 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 -0.034627448 -0.009603658 -0.110027685 2 1 -0.000044425 -0.000155628 0.000517476 3 6 -0.006324364 0.000941731 0.032294766 4 1 -0.002919266 -0.001304519 -0.022291996 5 1 -0.002411670 -0.004865663 -0.020481898 6 6 0.029820532 -0.020327619 0.016731918 7 1 -0.001054220 -0.000526605 -0.009668876 8 1 -0.003834610 -0.003870883 -0.014273382 9 6 -0.002999192 0.015155267 0.096661293 10 1 0.000138201 0.000021475 0.000075861 11 6 0.026572349 0.009471465 -0.019466983 12 1 0.001361133 -0.000350957 0.008991250 13 1 0.001693883 0.004742835 0.025766210 14 6 -0.016003811 0.009698522 -0.031333419 15 1 0.002070666 -0.000635852 0.014553224 16 1 0.008562244 0.001610089 0.031952240 ------------------------------------------------------------------- Cartesian Forces: Max 0.110027685 RMS 0.025626585 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062478865 RMS 0.012349737 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07122 0.00714 0.01245 0.01312 0.01520 Eigenvalues --- 0.01822 0.02074 0.02310 0.03312 0.03710 Eigenvalues --- 0.04022 0.04133 0.05041 0.05437 0.06065 Eigenvalues --- 0.06107 0.06328 0.06386 0.06942 0.07321 Eigenvalues --- 0.07712 0.10205 0.12201 0.12843 0.14817 Eigenvalues --- 0.14991 0.17247 0.18685 0.32975 0.35389 Eigenvalues --- 0.35959 0.38957 0.39002 0.39522 0.39710 Eigenvalues --- 0.39808 0.40340 0.40385 0.40538 0.43862 Eigenvalues --- 0.49650 0.52735 Eigenvectors required to have negative eigenvalues: R10 R6 D4 D1 D48 1 0.51016 -0.44976 0.20591 0.17680 0.16220 D7 R2 R12 R13 R3 1 0.15851 0.15614 -0.15129 0.15053 -0.14990 RFO step: Lambda0=1.351155120D-03 Lambda=-6.73765814D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.05892936 RMS(Int)= 0.00182219 Iteration 2 RMS(Cart)= 0.00147408 RMS(Int)= 0.00132586 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00132586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00132586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03280 0.00023 0.00000 -0.00075 -0.00075 2.03205 R2 2.62412 -0.00823 0.00000 -0.02166 -0.02157 2.60255 R3 2.62412 -0.02755 0.00000 -0.02324 -0.02291 2.60121 R4 2.02590 -0.00323 0.00000 -0.00283 -0.00343 2.02247 R5 2.02940 -0.00245 0.00000 -0.00435 -0.00435 2.02505 R6 3.73502 0.04338 0.00000 0.16421 0.16491 3.89993 R7 3.88708 0.02343 0.00000 0.16484 0.16484 4.05191 R8 2.02590 -0.00041 0.00000 0.00096 0.00096 2.02686 R9 2.02940 -0.00267 0.00000 -0.00401 -0.00401 2.02539 R10 3.95843 0.06248 0.00000 0.08746 0.08723 4.04566 R11 2.03280 0.00006 0.00000 -0.00089 -0.00089 2.03191 R12 2.62412 -0.02119 0.00000 -0.02044 -0.02055 2.60357 R13 2.62412 0.00179 0.00000 -0.01463 -0.01494 2.60919 R14 2.02590 0.00007 0.00000 0.00103 0.00103 2.02693 R15 2.02940 -0.00513 0.00000 -0.00539 -0.00539 2.02402 R16 2.02590 0.00003 0.00000 0.00157 0.00157 2.02747 R17 2.02940 -0.00043 0.00000 -0.00670 -0.00701 2.02239 A1 2.05716 0.00333 0.00000 0.01771 0.01706 2.07422 A2 2.05715 0.00323 0.00000 0.01103 0.01047 2.06762 A3 2.16887 -0.00652 0.00000 -0.02847 -0.03216 2.13671 A4 2.11811 -0.00297 0.00000 -0.00658 -0.00737 2.11074 A5 2.11275 0.00244 0.00000 0.00557 0.00352 2.11626 A6 1.59399 0.01088 0.00000 0.04469 0.04634 1.64033 A7 2.05233 0.00057 0.00000 0.00129 0.00072 2.05305 A8 1.50013 -0.00003 0.00000 0.01642 0.01578 1.51590 A9 1.61428 0.00158 0.00000 0.01408 0.01365 1.62793 A10 1.39822 0.00370 0.00000 -0.00028 -0.00023 1.39799 A11 2.11810 -0.00361 0.00000 -0.00723 -0.01192 2.10618 A12 2.11274 0.00432 0.00000 0.00778 0.00373 2.11646 A13 1.50786 0.01386 0.00000 0.07661 0.07839 1.58625 A14 2.05235 -0.00065 0.00000 -0.00003 -0.00256 2.04979 A15 1.59595 0.00736 0.00000 0.04593 0.04567 1.64163 A16 1.60754 -0.00443 0.00000 0.01553 0.01462 1.62215 A17 2.05716 0.00438 0.00000 0.01172 0.01186 2.06902 A18 2.05715 0.00412 0.00000 0.00496 0.00510 2.06225 A19 2.16887 -0.00854 0.00000 -0.01690 -0.02026 2.14862 A20 1.62935 0.00515 0.00000 0.03917 0.04023 1.66958 A21 1.62894 0.01292 0.00000 0.05267 0.05238 1.68132 A22 1.45478 0.00217 0.00000 0.05885 0.05836 1.51314 A23 2.11811 -0.00543 0.00000 -0.00863 -0.01220 2.10591 A24 2.11275 0.00619 0.00000 0.00622 0.00148 2.11423 A25 2.05233 -0.00083 0.00000 0.00184 -0.00287 2.04946 A26 1.61668 0.01340 0.00000 0.04679 0.04673 1.66340 A27 1.62923 0.00570 0.00000 0.02902 0.02927 1.65850 A28 1.46773 -0.00596 0.00000 0.00125 0.00087 1.46860 A29 2.11810 -0.00414 0.00000 -0.00967 -0.01082 2.10727 A30 2.11274 0.00615 0.00000 0.02136 0.01995 2.13268 A31 2.05235 -0.00206 0.00000 -0.01198 -0.01284 2.03950 A32 1.42822 0.00848 0.00000 0.01606 0.01570 1.44393 D1 -0.00257 0.00549 0.00000 0.03355 0.03390 0.03133 D2 -3.14030 -0.00975 0.00000 -0.05686 -0.05703 3.08585 D3 -1.50474 -0.00117 0.00000 -0.01302 -0.01235 -1.51709 D4 -3.14107 -0.01305 0.00000 -0.07485 -0.07416 3.06795 D5 0.00438 -0.02829 0.00000 -0.16527 -0.16509 -0.16071 D6 1.63995 -0.01971 0.00000 -0.12143 -0.12041 1.51954 D7 0.00262 -0.01463 0.00000 -0.10881 -0.10832 -0.10571 D8 3.14033 0.00561 0.00000 0.05609 0.05664 -3.08621 D9 1.56452 0.00271 0.00000 -0.00770 -0.00784 1.55668 D10 3.14112 0.00391 0.00000 -0.00039 -0.00064 3.14047 D11 -0.00435 0.02415 0.00000 0.16450 0.16432 0.15997 D12 -1.58016 0.02124 0.00000 0.10071 0.09984 -1.48033 D13 -1.09937 -0.01774 0.00000 -0.08839 -0.08851 -1.18788 D14 2.03849 -0.00301 0.00000 -0.00098 -0.00078 2.03771 D15 0.45551 -0.00474 0.00000 -0.02537 -0.02439 0.43112 D16 -0.98045 -0.00541 0.00000 -0.01755 -0.01589 -0.99634 D17 -3.10338 -0.00306 0.00000 -0.01498 -0.01466 -3.11804 D18 1.13060 -0.00042 0.00000 -0.00044 0.00053 1.13113 D19 -3.09832 -0.00168 0.00000 -0.00762 -0.00665 -3.10497 D20 1.06193 0.00066 0.00000 -0.00504 -0.00542 1.05651 D21 -0.98728 0.00330 0.00000 0.00949 0.00977 -0.97751 D22 1.13421 -0.00217 0.00000 -0.00831 -0.00715 1.12707 D23 -0.98872 0.00018 0.00000 -0.00574 -0.00591 -0.99463 D24 -3.03793 0.00282 0.00000 0.00879 0.00927 -3.02866 D25 -0.95430 -0.00130 0.00000 0.00801 0.00818 -0.94612 D26 0.96038 0.00839 0.00000 0.02215 0.02061 0.98099 D27 3.08457 0.00481 0.00000 0.02308 0.02179 3.10636 D28 -1.14951 0.00268 0.00000 0.01992 0.01899 -1.13053 D29 3.07802 0.00422 0.00000 0.01154 0.01199 3.09000 D30 -1.08097 0.00064 0.00000 0.01247 0.01316 -1.06781 D31 0.96813 -0.00149 0.00000 0.00931 0.01036 0.97849 D32 -1.15126 0.00376 0.00000 0.01477 0.01398 -1.13728 D33 0.97294 0.00018 0.00000 0.01570 0.01516 0.98809 D34 3.02204 -0.00195 0.00000 0.01253 0.01235 3.03439 D35 1.67231 0.00779 0.00000 -0.00214 -0.00244 1.66988 D36 -0.00257 -0.00994 0.00000 -0.08735 -0.08707 -0.08964 D37 -3.14030 0.01339 0.00000 0.09001 0.09001 -3.05030 D38 -1.46619 0.02341 0.00000 0.08401 0.08345 -1.38274 D39 -3.14107 0.00568 0.00000 -0.00119 -0.00119 3.14092 D40 0.00438 0.02901 0.00000 0.17617 0.17589 0.18027 D41 -1.66477 -0.00081 0.00000 0.00041 0.00075 -1.66402 D42 0.00262 0.01372 0.00000 0.06236 0.06239 0.06501 D43 3.14033 -0.00183 0.00000 -0.02893 -0.02932 3.11101 D44 1.47373 -0.01643 0.00000 -0.08574 -0.08481 1.38892 D45 3.14112 -0.00190 0.00000 -0.02378 -0.02317 3.11795 D46 -0.00435 -0.01745 0.00000 -0.11507 -0.11488 -0.11923 D47 0.45372 -0.00537 0.00000 -0.02497 -0.02405 0.42966 D48 2.01606 0.00607 0.00000 0.02831 0.02970 2.04576 D49 -1.12927 -0.00892 0.00000 -0.05965 -0.05865 -1.18792 Item Value Threshold Converged? Maximum Force 0.062479 0.000450 NO RMS Force 0.012350 0.000300 NO Maximum Displacement 0.220233 0.001800 NO RMS Displacement 0.059279 0.001200 NO Predicted change in Energy=-4.147357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044409 -2.726433 -2.364591 2 1 0 -0.314731 -3.759048 -2.234469 3 6 0 1.284467 -2.402775 -2.525988 4 1 0 2.036867 -3.163483 -2.551407 5 1 0 1.592450 -1.392825 -2.709012 6 6 0 -1.027322 -1.770528 -2.242579 7 1 0 -2.054255 -2.054303 -2.118969 8 1 0 -0.818550 -0.733135 -2.412780 9 6 0 0.680483 -1.315100 -0.257805 10 1 0 0.980697 -0.282754 -0.241388 11 6 0 -0.659444 -1.613051 -0.139438 12 1 0 -1.377425 -0.838692 0.048601 13 1 0 -0.997072 -2.626944 -0.067293 14 6 0 1.647213 -2.271043 -0.498638 15 1 0 2.678102 -1.993647 -0.605453 16 1 0 1.425438 -3.318009 -0.502069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075313 0.000000 3 C 1.377213 2.117048 0.000000 4 H 2.134859 2.446458 1.070247 0.000000 5 H 2.139262 3.075961 1.071611 1.832369 0.000000 6 C 1.376502 2.112359 2.413384 3.380082 2.687643 7 H 2.133441 2.438327 3.381444 4.260817 3.752887 8 H 2.138890 3.072747 2.687600 3.752228 2.517114 9 C 2.637399 3.297049 2.586985 3.242979 2.616513 10 H 3.395644 4.211309 3.131480 3.840610 2.774107 11 C 2.563043 3.018822 3.177747 3.935928 3.423775 12 H 3.341256 3.856190 4.020016 4.880787 4.090433 13 H 2.488984 2.538484 3.361674 3.957712 3.899660 14 C 2.559442 3.012721 2.063756 2.272035 2.379079 15 H 3.323192 3.837626 2.407916 2.359330 2.442250 16 H 2.445280 2.494776 2.225707 2.144180 2.933397 6 7 8 9 10 6 C 0.000000 7 H 1.072567 0.000000 8 H 1.071792 1.832697 0.000000 9 C 2.657695 3.389564 2.688810 0.000000 10 H 3.201621 3.984298 2.855709 1.075238 0.000000 11 C 2.140873 2.461452 2.442877 1.377748 2.114272 12 H 2.498078 2.575688 2.526238 2.134439 2.440061 13 H 2.337997 2.378009 3.019882 2.138088 3.071987 14 C 3.231870 4.046396 3.479811 1.380723 2.112750 15 H 4.057109 4.968864 4.133025 2.138170 2.437393 16 H 3.382322 4.039750 3.920187 2.150877 3.078721 11 12 13 14 15 11 C 0.000000 12 H 1.072607 0.000000 13 H 1.071063 1.831923 0.000000 14 C 2.425416 3.391096 2.702770 0.000000 15 H 3.391347 4.267201 3.767968 1.072888 0.000000 16 H 2.717557 3.782365 2.556395 1.070203 1.825867 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459199 -1.165519 -0.340759 2 1 0 0.554596 -1.421417 -1.380814 3 6 0 -0.752686 -1.361904 0.283326 4 1 0 -1.580514 -1.788315 -0.244218 5 1 0 -0.876947 -1.168094 1.329915 6 6 0 1.517479 -0.542898 0.281450 7 1 0 2.449656 -0.405521 -0.230969 8 1 0 1.490551 -0.313217 1.327997 9 6 0 -0.479539 1.210430 0.314615 10 1 0 -0.633702 1.595231 1.306733 11 6 0 0.755288 1.379452 -0.272600 12 1 0 1.518589 1.954287 0.214661 13 1 0 0.930265 1.087403 -1.288113 14 6 0 -1.498016 0.482104 -0.267314 15 1 0 -2.438305 0.356907 0.233958 16 1 0 -1.424539 0.092746 -1.261465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5301323 4.2380333 2.5653871 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.1231281909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_freq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993836 0.002189 0.000862 -0.110840 Ang= 12.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724703. 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. SCF Done: E(RHF) = -231.586157148 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0008 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 -0.015777932 -0.002225800 -0.063098099 2 1 0.000393867 -0.000084767 0.000452973 3 6 0.001709338 -0.001626514 0.030130279 4 1 0.000170419 -0.001261565 -0.017894266 5 1 -0.000987748 -0.002864228 -0.013562445 6 6 0.010300363 -0.010346406 0.021500841 7 1 -0.001155055 0.001322419 -0.006097044 8 1 -0.002612399 -0.001815558 -0.009778496 9 6 0.002223883 0.002929552 0.054933238 10 1 -0.000112023 0.000080792 -0.000540608 11 6 0.007304071 0.007001778 -0.020738750 12 1 -0.000238478 -0.001247654 0.005445927 13 1 0.000788799 0.002403029 0.015620351 14 6 -0.007558421 0.008858032 -0.029865748 15 1 0.001455882 -0.001299279 0.009142402 16 1 0.004095432 0.000176169 0.024349445 ------------------------------------------------------------------- Cartesian Forces: Max 0.063098099 RMS 0.015848035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026069072 RMS 0.006025579 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07024 0.01110 0.01244 0.01316 0.01515 Eigenvalues --- 0.01923 0.02053 0.02305 0.03303 0.03704 Eigenvalues --- 0.04018 0.04121 0.05023 0.05427 0.06057 Eigenvalues --- 0.06097 0.06315 0.06375 0.06925 0.07305 Eigenvalues --- 0.07688 0.10164 0.11538 0.12821 0.14752 Eigenvalues --- 0.14900 0.16651 0.17753 0.32921 0.35359 Eigenvalues --- 0.35946 0.38956 0.39001 0.39520 0.39709 Eigenvalues --- 0.39808 0.40339 0.40385 0.40537 0.43802 Eigenvalues --- 0.49644 0.52702 Eigenvectors required to have negative eigenvalues: R10 R6 D4 D1 D48 1 0.50685 -0.45711 0.20461 0.17970 0.16460 R2 R12 R3 R13 D7 1 0.15692 -0.15262 -0.15227 0.15225 0.15142 RFO step: Lambda0=2.182143116D-04 Lambda=-3.11377507D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.04641183 RMS(Int)= 0.00286979 Iteration 2 RMS(Cart)= 0.00230029 RMS(Int)= 0.00180401 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00180401 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00180401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03205 0.00004 0.00000 -0.00103 -0.00103 2.03102 R2 2.60255 0.00042 0.00000 0.00135 0.00142 2.60397 R3 2.60121 -0.00645 0.00000 0.00698 0.00716 2.60837 R4 2.02247 -0.00080 0.00000 -0.00068 -0.00100 2.02147 R5 2.02505 -0.00067 0.00000 -0.00098 -0.00098 2.02407 R6 3.89993 0.01859 0.00000 0.04645 0.04718 3.94711 R7 4.05191 0.01529 0.00000 0.21986 0.21979 4.27171 R8 2.02686 0.00005 0.00000 0.00133 0.00133 2.02819 R9 2.02539 -0.00071 0.00000 -0.00076 -0.00076 2.02463 R10 4.04566 0.02607 0.00000 -0.01802 -0.01828 4.02739 R11 2.03191 0.00004 0.00000 -0.00072 -0.00072 2.03118 R12 2.60357 -0.00421 0.00000 0.00454 0.00446 2.60802 R13 2.60919 0.00287 0.00000 -0.00235 -0.00252 2.60667 R14 2.02693 0.00021 0.00000 0.00114 0.00114 2.02808 R15 2.02402 -0.00147 0.00000 0.00051 0.00051 2.02453 R16 2.02747 0.00015 0.00000 0.00149 0.00149 2.02895 R17 2.02239 0.00009 0.00000 -0.00346 -0.00390 2.01849 A1 2.07422 0.00070 0.00000 0.00929 0.00869 2.08291 A2 2.06762 0.00105 0.00000 0.00664 0.00622 2.07384 A3 2.13671 -0.00269 0.00000 -0.02602 -0.03063 2.10608 A4 2.11074 -0.00096 0.00000 -0.00622 -0.01046 2.10028 A5 2.11626 0.00011 0.00000 -0.00743 -0.01171 2.10456 A6 1.64033 0.00613 0.00000 0.05540 0.05712 1.69745 A7 2.05305 0.00008 0.00000 0.00177 -0.00117 2.05188 A8 1.51590 0.00142 0.00000 0.05682 0.05641 1.57231 A9 1.62793 0.00128 0.00000 0.02730 0.02716 1.65510 A10 1.39799 0.00035 0.00000 -0.04008 -0.04005 1.35794 A11 2.10618 -0.00136 0.00000 -0.00761 -0.01311 2.09307 A12 2.11646 0.00063 0.00000 -0.00976 -0.01517 2.10129 A13 1.58625 0.00750 0.00000 0.07963 0.08117 1.66742 A14 2.04979 -0.00097 0.00000 -0.00744 -0.01102 2.03877 A15 1.64163 0.00444 0.00000 0.05220 0.05175 1.69337 A16 1.62215 -0.00124 0.00000 0.02510 0.02509 1.64724 A17 2.06902 0.00160 0.00000 0.00824 0.00828 2.07730 A18 2.06225 0.00124 0.00000 0.00426 0.00433 2.06658 A19 2.14862 -0.00350 0.00000 -0.01988 -0.02418 2.12444 A20 1.66958 0.00355 0.00000 0.04438 0.04550 1.71509 A21 1.68132 0.00587 0.00000 0.04548 0.04495 1.72628 A22 1.51314 0.00280 0.00000 0.07271 0.07303 1.58617 A23 2.10591 -0.00211 0.00000 -0.00662 -0.01029 2.09562 A24 2.11423 0.00132 0.00000 -0.01363 -0.01981 2.09442 A25 2.04946 -0.00135 0.00000 -0.00853 -0.01395 2.03551 A26 1.66340 0.00687 0.00000 0.05051 0.05091 1.71431 A27 1.65850 0.00345 0.00000 0.04101 0.04097 1.69947 A28 1.46860 -0.00133 0.00000 0.04129 0.04138 1.50997 A29 2.10727 -0.00144 0.00000 -0.00382 -0.00668 2.10059 A30 2.13268 0.00193 0.00000 0.00053 -0.00357 2.12911 A31 2.03950 -0.00133 0.00000 -0.00912 -0.01254 2.02696 A32 1.44393 0.00271 0.00000 -0.02547 -0.02633 1.41759 D1 0.03133 0.00441 0.00000 0.08128 0.08124 0.11256 D2 3.08585 -0.00617 0.00000 -0.08320 -0.08279 3.00306 D3 -1.51709 -0.00085 0.00000 -0.01782 -0.01750 -1.53459 D4 3.06795 -0.00616 0.00000 -0.03218 -0.03168 3.03627 D5 -0.16071 -0.01674 0.00000 -0.19665 -0.19572 -0.35642 D6 1.51954 -0.01142 0.00000 -0.13127 -0.13043 1.38911 D7 -0.10571 -0.00862 0.00000 -0.10983 -0.10901 -0.21472 D8 -3.08621 0.00410 0.00000 0.07537 0.07507 -3.01114 D9 1.55668 0.00094 0.00000 -0.00202 -0.00176 1.55492 D10 3.14047 0.00194 0.00000 0.00305 0.00318 -3.13953 D11 0.15997 0.01465 0.00000 0.18825 0.18726 0.34723 D12 -1.48033 0.01149 0.00000 0.11086 0.11043 -1.36990 D13 -1.18788 -0.01026 0.00000 -0.11885 -0.11881 -1.30670 D14 2.03771 -0.00005 0.00000 0.04027 0.04088 2.07860 D15 0.43112 -0.00224 0.00000 -0.02014 -0.01924 0.41188 D16 -0.99634 -0.00108 0.00000 -0.00538 -0.00328 -0.99962 D17 -3.11804 -0.00127 0.00000 -0.01628 -0.01518 -3.13321 D18 1.13113 0.00037 0.00000 -0.00615 -0.00435 1.12678 D19 -3.10497 -0.00005 0.00000 -0.00065 0.00012 -3.10485 D20 1.05651 -0.00025 0.00000 -0.01154 -0.01178 1.04473 D21 -0.97751 0.00140 0.00000 -0.00141 -0.00095 -0.97846 D22 1.12707 -0.00013 0.00000 -0.00358 -0.00262 1.12445 D23 -0.99463 -0.00033 0.00000 -0.01448 -0.01452 -1.00915 D24 -3.02866 0.00131 0.00000 -0.00435 -0.00369 -3.03234 D25 -0.94612 0.00057 0.00000 0.03300 0.03184 -0.91428 D26 0.98099 0.00219 0.00000 0.01297 0.01134 0.99233 D27 3.10636 0.00180 0.00000 0.02314 0.02160 3.12796 D28 -1.13053 0.00066 0.00000 0.02112 0.01971 -1.11082 D29 3.09000 0.00178 0.00000 0.01578 0.01637 3.10637 D30 -1.06781 0.00140 0.00000 0.02596 0.02663 -1.04118 D31 0.97849 0.00026 0.00000 0.02394 0.02474 1.00322 D32 -1.13728 0.00110 0.00000 0.01597 0.01518 -1.12210 D33 0.98809 0.00071 0.00000 0.02615 0.02545 1.01354 D34 3.03439 -0.00043 0.00000 0.02412 0.02355 3.05794 D35 1.66988 0.00243 0.00000 -0.01561 -0.01553 1.65435 D36 -0.08964 -0.00626 0.00000 -0.09558 -0.09495 -0.18459 D37 -3.05030 0.00799 0.00000 0.09509 0.09426 -2.95604 D38 -1.38274 0.01115 0.00000 0.08328 0.08294 -1.29980 D39 3.14092 0.00245 0.00000 0.00331 0.00352 -3.13874 D40 0.18027 0.01670 0.00000 0.19399 0.19272 0.37300 D41 -1.66402 0.00002 0.00000 0.01056 0.01052 -1.65350 D42 0.06501 0.00806 0.00000 0.08934 0.08937 0.15438 D43 3.11101 -0.00280 0.00000 -0.06988 -0.06998 3.04104 D44 1.38892 -0.00864 0.00000 -0.08777 -0.08716 1.30176 D45 3.11795 -0.00061 0.00000 -0.00899 -0.00831 3.10964 D46 -0.11923 -0.01146 0.00000 -0.16822 -0.16766 -0.28689 D47 0.42966 -0.00246 0.00000 -0.02166 -0.02114 0.40852 D48 2.04576 0.00469 0.00000 0.06394 0.06484 2.11060 D49 -1.18792 -0.00578 0.00000 -0.08920 -0.08791 -1.27583 Item Value Threshold Converged? Maximum Force 0.026069 0.000450 NO RMS Force 0.006026 0.000300 NO Maximum Displacement 0.210592 0.001800 NO RMS Displacement 0.047629 0.001200 NO Predicted change in Energy=-2.113874D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059097 -2.753015 -2.448099 2 1 0 -0.336719 -3.786266 -2.345909 3 6 0 1.274500 -2.417769 -2.537027 4 1 0 2.020028 -3.181572 -2.608325 5 1 0 1.569983 -1.413893 -2.765406 6 6 0 -1.016181 -1.782277 -2.231618 7 1 0 -2.051380 -2.057044 -2.162480 8 1 0 -0.802161 -0.753677 -2.441512 9 6 0 0.689409 -1.291830 -0.196186 10 1 0 0.988685 -0.259571 -0.182353 11 6 0 -0.654628 -1.600075 -0.139227 12 1 0 -1.372593 -0.835288 0.087512 13 1 0 -0.965680 -2.612901 0.019486 14 6 0 1.640852 -2.247047 -0.487784 15 1 0 2.677844 -1.977089 -0.555239 16 1 0 1.429649 -3.292454 -0.429112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074767 0.000000 3 C 1.377962 2.122577 0.000000 4 H 2.128872 2.447197 1.069716 0.000000 5 H 2.132565 3.072400 1.071090 1.830821 0.000000 6 C 1.380292 2.119128 2.396736 3.364298 2.666248 7 H 2.129588 2.442114 3.366287 4.247318 3.727122 8 H 2.132964 3.069588 2.662864 3.726560 2.483517 9 C 2.786832 3.449124 2.662631 3.340672 2.718676 10 H 3.528273 4.344565 3.206866 3.935365 2.888343 11 C 2.648549 3.122489 3.184273 3.968798 3.446791 12 H 3.439806 3.962681 4.049635 4.927724 4.139163 13 H 2.632584 2.714308 3.404737 4.017864 3.952572 14 C 2.643608 3.119713 2.088721 2.348150 2.426258 15 H 3.416991 3.945530 2.468006 2.469548 2.535623 16 H 2.565866 2.652926 2.287455 2.260490 3.001159 6 7 8 9 10 6 C 0.000000 7 H 1.073273 0.000000 8 H 1.071390 1.826793 0.000000 9 C 2.700474 3.458871 2.748795 0.000000 10 H 3.246168 4.048927 2.924905 1.074856 0.000000 11 C 2.131201 2.500658 2.457370 1.380106 2.121152 12 H 2.530253 2.648755 2.593841 2.130907 2.445385 13 H 2.399991 2.499739 3.088683 2.128629 3.065688 14 C 3.211976 4.058730 3.466341 1.379389 2.113923 15 H 4.061283 4.995516 4.143090 2.133629 2.437657 16 H 3.392897 4.080242 3.933970 2.145858 3.074690 11 12 13 14 15 11 C 0.000000 12 H 1.073212 0.000000 13 H 1.071335 1.824860 0.000000 14 C 2.410247 3.377111 2.680518 0.000000 15 H 3.379434 4.257097 3.742971 1.073676 0.000000 16 H 2.700443 3.762596 2.529948 1.068141 1.817713 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 1.321472 -0.241908 -0.325787 2 1 0 1.626571 -0.297684 -1.354829 3 6 0 0.778639 -1.354812 0.278825 4 1 0 0.756094 -2.292356 -0.235756 5 1 0 0.585081 -1.362833 1.332251 6 6 0 1.243677 0.996375 0.279033 7 1 0 1.668958 1.855576 -0.203486 8 1 0 1.059393 1.074971 1.331525 9 6 0 -1.349955 0.244620 0.301266 10 1 0 -1.764981 0.315848 1.290203 11 6 0 -0.782423 1.365952 -0.269011 12 1 0 -0.907215 2.326246 0.193642 13 1 0 -0.519212 1.363895 -1.307507 14 6 0 -1.208407 -1.006343 -0.262443 15 1 0 -1.634548 -1.868202 0.215453 16 1 0 -0.888160 -1.138765 -1.272804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5798543 4.0240598 2.4913057 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1603581577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_freq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.873277 0.002477 0.003643 -0.487204 Ang= 58.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724617. 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. SCF Done: E(RHF) = -231.607794110 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0013 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 -0.004801904 0.005236099 -0.029438427 2 1 0.000422731 -0.000172292 0.000211478 3 6 0.000730406 -0.004031164 0.020286163 4 1 0.002021410 -0.000603138 -0.012953624 5 1 0.000638623 -0.001809725 -0.007199466 6 6 0.003036098 -0.007705813 0.016775489 7 1 -0.001132056 0.002106237 -0.002904500 8 1 -0.002059608 -0.000429019 -0.005231915 9 6 0.002067787 -0.002674860 0.026159043 10 1 -0.000342675 0.000228384 -0.000572627 11 6 0.001301360 0.003955395 -0.015578981 12 1 -0.001011511 -0.001067444 0.002501744 13 1 -0.000584845 0.001627867 0.007622480 14 6 -0.002754794 0.007380316 -0.020867661 15 1 0.000835158 -0.001142567 0.004838942 16 1 0.001633822 -0.000898276 0.016351863 ------------------------------------------------------------------- Cartesian Forces: Max 0.029438427 RMS 0.008884640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009535617 RMS 0.002643843 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06987 0.01232 0.01294 0.01500 0.01548 Eigenvalues --- 0.01860 0.02196 0.02298 0.03251 0.03681 Eigenvalues --- 0.03994 0.04079 0.04950 0.05378 0.06024 Eigenvalues --- 0.06033 0.06268 0.06336 0.06840 0.07237 Eigenvalues --- 0.07605 0.10013 0.10882 0.12767 0.14488 Eigenvalues --- 0.14614 0.16365 0.17452 0.32862 0.35261 Eigenvalues --- 0.35891 0.38948 0.39000 0.39518 0.39708 Eigenvalues --- 0.39806 0.40338 0.40383 0.40537 0.43680 Eigenvalues --- 0.49623 0.52684 Eigenvectors required to have negative eigenvalues: R10 R6 D4 D1 D48 1 -0.50707 0.46516 -0.20199 -0.17657 -0.16055 R2 R3 R13 R12 D7 1 -0.15750 0.15351 -0.15321 0.15313 -0.14697 RFO step: Lambda0=1.904457696D-06 Lambda=-1.34064390D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.02972807 RMS(Int)= 0.00308572 Iteration 2 RMS(Cart)= 0.00219118 RMS(Int)= 0.00114663 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00114662 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03102 0.00008 0.00000 0.00097 0.00097 2.03199 R2 2.60397 0.00129 0.00000 0.00395 0.00371 2.60768 R3 2.60837 -0.00057 0.00000 0.00837 0.00842 2.61679 R4 2.02147 0.00070 0.00000 0.00294 0.00296 2.02443 R5 2.02407 0.00002 0.00000 0.00147 0.00147 2.02554 R6 3.94711 0.00567 0.00000 -0.01184 -0.01212 3.93499 R7 4.27171 0.00954 0.00000 0.23240 0.23275 4.50446 R8 2.02819 0.00037 0.00000 0.00175 0.00175 2.02994 R9 2.02463 0.00020 0.00000 0.00217 0.00217 2.02680 R10 4.02739 0.00617 0.00000 -0.06374 -0.06365 3.96373 R11 2.03118 0.00012 0.00000 0.00027 0.00027 2.03145 R12 2.60802 0.00113 0.00000 0.01182 0.01207 2.62009 R13 2.60667 0.00221 0.00000 0.00354 0.00350 2.61016 R14 2.02808 0.00044 0.00000 0.00225 0.00225 2.03033 R15 2.02453 -0.00024 0.00000 0.00227 0.00227 2.02680 R16 2.02895 0.00022 0.00000 0.00094 0.00094 2.02990 R17 2.01849 0.00096 0.00000 0.00190 0.00146 2.01995 A1 2.08291 -0.00098 0.00000 -0.00800 -0.00785 2.07506 A2 2.07384 -0.00045 0.00000 -0.00420 -0.00406 2.06978 A3 2.10608 0.00052 0.00000 -0.00093 -0.00340 2.10269 A4 2.10028 0.00022 0.00000 -0.00525 -0.00909 2.09119 A5 2.10456 -0.00075 0.00000 -0.00875 -0.01140 2.09316 A6 1.69745 0.00263 0.00000 0.03730 0.03733 1.73478 A7 2.05188 -0.00072 0.00000 -0.01708 -0.01969 2.03219 A8 1.57231 0.00176 0.00000 0.07251 0.07254 1.64484 A9 1.65510 0.00065 0.00000 0.01670 0.01712 1.67221 A10 1.35794 -0.00103 0.00000 -0.05614 -0.05632 1.30162 A11 2.09307 0.00033 0.00000 -0.00094 -0.00353 2.08953 A12 2.10129 -0.00091 0.00000 -0.01469 -0.01709 2.08420 A13 1.66742 0.00339 0.00000 0.05447 0.05419 1.72161 A14 2.03877 -0.00125 0.00000 -0.02143 -0.02314 2.01563 A15 1.69337 0.00192 0.00000 0.03541 0.03518 1.72855 A16 1.64724 0.00006 0.00000 0.01952 0.01997 1.66721 A17 2.07730 -0.00004 0.00000 -0.00296 -0.00307 2.07423 A18 2.06658 0.00030 0.00000 0.00337 0.00307 2.06965 A19 2.12444 -0.00092 0.00000 -0.01294 -0.01525 2.10919 A20 1.71509 0.00184 0.00000 0.03449 0.03503 1.75012 A21 1.72628 0.00187 0.00000 0.02244 0.02238 1.74865 A22 1.58617 0.00200 0.00000 0.05134 0.05117 1.63733 A23 2.09562 -0.00027 0.00000 -0.00578 -0.00733 2.08829 A24 2.09442 -0.00034 0.00000 -0.01093 -0.01384 2.08057 A25 2.03551 -0.00147 0.00000 -0.02245 -0.02452 2.01099 A26 1.71431 0.00275 0.00000 0.03956 0.04001 1.75432 A27 1.69947 0.00176 0.00000 0.03354 0.03348 1.73294 A28 1.50997 0.00067 0.00000 0.05846 0.05918 1.56916 A29 2.10059 0.00018 0.00000 0.00114 -0.00157 2.09902 A30 2.12911 -0.00049 0.00000 -0.02282 -0.02663 2.10248 A31 2.02696 -0.00101 0.00000 -0.01112 -0.01487 2.01209 A32 1.41759 -0.00015 0.00000 -0.04530 -0.04645 1.37114 D1 0.11256 0.00278 0.00000 0.08069 0.08029 0.19286 D2 3.00306 -0.00311 0.00000 -0.06656 -0.06620 2.93686 D3 -1.53459 -0.00088 0.00000 -0.02560 -0.02561 -1.56020 D4 3.03627 -0.00207 0.00000 0.01083 0.01055 3.04681 D5 -0.35642 -0.00796 0.00000 -0.13643 -0.13595 -0.49238 D6 1.38911 -0.00574 0.00000 -0.09547 -0.09536 1.29375 D7 -0.21472 -0.00409 0.00000 -0.06732 -0.06698 -0.28170 D8 -3.01114 0.00225 0.00000 0.06037 0.05974 -2.95140 D9 1.55492 0.00029 0.00000 0.00709 0.00730 1.56221 D10 -3.13953 0.00081 0.00000 0.00266 0.00302 -3.13651 D11 0.34723 0.00715 0.00000 0.13035 0.12975 0.47698 D12 -1.36990 0.00519 0.00000 0.07707 0.07730 -1.29260 D13 -1.30670 -0.00486 0.00000 -0.10089 -0.09997 -1.40666 D14 2.07860 0.00087 0.00000 0.04091 0.04047 2.11906 D15 0.41188 -0.00075 0.00000 -0.01509 -0.01445 0.39744 D16 -0.99962 0.00137 0.00000 0.01819 0.01951 -0.98011 D17 -3.13321 0.00006 0.00000 -0.00112 0.00021 -3.13301 D18 1.12678 0.00101 0.00000 0.00358 0.00532 1.13210 D19 -3.10485 0.00068 0.00000 0.00982 0.00986 -3.09499 D20 1.04473 -0.00063 0.00000 -0.00948 -0.00944 1.03529 D21 -0.97846 0.00033 0.00000 -0.00479 -0.00433 -0.98279 D22 1.12445 0.00120 0.00000 0.01924 0.01915 1.14360 D23 -1.00915 -0.00011 0.00000 -0.00007 -0.00016 -1.00931 D24 -3.03234 0.00085 0.00000 0.00463 0.00496 -3.02738 D25 -0.91428 0.00095 0.00000 0.04102 0.03984 -0.87444 D26 0.99233 -0.00067 0.00000 -0.00587 -0.00643 0.98590 D27 3.12796 0.00007 0.00000 0.00373 0.00322 3.13118 D28 -1.11082 -0.00088 0.00000 -0.00746 -0.00823 -1.11905 D29 3.10637 0.00071 0.00000 0.01084 0.01123 3.11760 D30 -1.04118 0.00145 0.00000 0.02044 0.02088 -1.02030 D31 1.00322 0.00051 0.00000 0.00925 0.00943 1.01265 D32 -1.12210 -0.00025 0.00000 -0.00214 -0.00241 -1.12450 D33 1.01354 0.00048 0.00000 0.00747 0.00724 1.02078 D34 3.05794 -0.00046 0.00000 -0.00373 -0.00421 3.05373 D35 1.65435 0.00025 0.00000 -0.01798 -0.01750 1.63685 D36 -0.18459 -0.00308 0.00000 -0.06511 -0.06463 -0.24922 D37 -2.95604 0.00362 0.00000 0.06053 0.06022 -2.89582 D38 -1.29980 0.00436 0.00000 0.05978 0.05996 -1.23984 D39 -3.13874 0.00103 0.00000 0.01264 0.01284 -3.12591 D40 0.37300 0.00774 0.00000 0.13828 0.13768 0.51068 D41 -1.65350 0.00016 0.00000 0.01246 0.01216 -1.64134 D42 0.15438 0.00406 0.00000 0.07807 0.07810 0.23248 D43 3.04104 -0.00229 0.00000 -0.07833 -0.07744 2.96360 D44 1.30176 -0.00396 0.00000 -0.06547 -0.06573 1.23603 D45 3.10964 -0.00006 0.00000 0.00014 0.00021 3.10985 D46 -0.28689 -0.00641 0.00000 -0.15626 -0.15533 -0.44222 D47 0.40852 -0.00090 0.00000 -0.01855 -0.01821 0.39031 D48 2.11060 0.00274 0.00000 0.06399 0.06286 2.17346 D49 -1.27583 -0.00319 0.00000 -0.08443 -0.08337 -1.35920 Item Value Threshold Converged? Maximum Force 0.009536 0.000450 NO RMS Force 0.002644 0.000300 NO Maximum Displacement 0.138096 0.001800 NO RMS Displacement 0.031141 0.001200 NO Predicted change in Energy=-8.290909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063290 -2.756305 -2.494147 2 1 0 -0.344818 -3.791353 -2.418986 3 6 0 1.277176 -2.431206 -2.534717 4 1 0 2.008433 -3.202306 -2.670059 5 1 0 1.578527 -1.436492 -2.796692 6 6 0 -1.012191 -1.789067 -2.208563 7 1 0 -2.052038 -2.056507 -2.175500 8 1 0 -0.806750 -0.763407 -2.445536 9 6 0 0.694219 -1.281104 -0.161739 10 1 0 0.985463 -0.246352 -0.152573 11 6 0 -0.655975 -1.596079 -0.150543 12 1 0 -1.376465 -0.838428 0.096849 13 1 0 -0.956960 -2.601930 0.068553 14 6 0 1.640323 -2.230963 -0.494120 15 1 0 2.681558 -1.969194 -0.528150 16 1 0 1.435298 -3.271077 -0.357354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075282 0.000000 3 C 1.379923 2.119967 0.000000 4 H 2.126476 2.438812 1.071284 0.000000 5 H 2.128146 3.063868 1.071867 1.821800 0.000000 6 C 1.384746 2.121041 2.399984 3.366659 2.679930 7 H 2.132222 2.446135 3.369437 4.247926 3.735144 8 H 2.127613 3.063093 2.670629 3.731474 2.503178 9 C 2.861846 3.532153 2.700666 3.421965 2.783725 10 H 3.589249 4.412856 3.245503 4.015204 2.959649 11 C 2.681395 3.172046 3.181006 4.003374 3.467070 12 H 3.480796 4.014161 4.062499 4.970034 4.178784 13 H 2.718439 2.824410 3.434753 4.080932 3.999571 14 C 2.679252 3.175013 2.082309 2.411167 2.436564 15 H 3.466826 4.006803 2.492400 2.561530 2.578126 16 H 2.660196 2.773053 2.339081 2.383657 3.055583 6 7 8 9 10 6 C 0.000000 7 H 1.074197 0.000000 8 H 1.072539 1.815425 0.000000 9 C 2.712812 3.492622 2.781483 0.000000 10 H 3.255408 4.073733 2.955850 1.074997 0.000000 11 C 2.097518 2.502286 2.446031 1.386492 2.125108 12 H 2.520185 2.665274 2.606515 2.133205 2.447748 13 H 2.418482 2.555866 3.118232 2.126971 3.061151 14 C 3.189110 4.060911 3.456865 1.381239 2.117587 15 H 4.062021 5.012815 4.159157 2.134769 2.446626 16 H 3.407863 4.116108 3.959254 2.132476 3.064840 11 12 13 14 15 11 C 0.000000 12 H 1.074404 0.000000 13 H 1.072535 1.812932 0.000000 14 C 2.407095 3.374820 2.683299 0.000000 15 H 3.379486 4.258733 3.741018 1.074175 0.000000 16 H 2.687343 3.745677 2.520328 1.068914 1.810313 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 1.388248 -0.053958 -0.306029 2 1 0 1.729840 -0.064754 -1.325553 3 6 0 0.964844 -1.235322 0.267812 4 1 0 1.143953 -2.165101 -0.233269 5 1 0 0.800745 -1.287280 1.325768 6 6 0 1.066767 1.162492 0.272262 7 1 0 1.398710 2.074929 -0.187273 8 1 0 0.895329 1.214108 1.329752 9 6 0 -1.408672 0.052892 0.290617 10 1 0 -1.829333 0.069220 1.279756 11 6 0 -0.959294 1.241122 -0.264835 12 1 0 -1.238668 2.176619 0.183649 13 1 0 -0.752739 1.282099 -1.316494 14 6 0 -1.049578 -1.164259 -0.254743 15 1 0 -1.379173 -2.079762 0.200307 16 1 0 -0.782553 -1.237882 -1.287145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5966692 3.9517785 2.4563401 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2766582768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_freq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997422 -0.000485 0.002771 -0.071703 Ang= -8.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724576. 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. SCF Done: E(RHF) = -231.616134157 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0016 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 -0.001639416 0.003480385 -0.011718215 2 1 0.000161175 -0.000063043 0.000103775 3 6 0.000395273 -0.002463580 0.010728691 4 1 0.001784143 -0.000168387 -0.007485441 5 1 0.000927398 -0.000780858 -0.002833576 6 6 0.001386666 -0.002921188 0.011029986 7 1 -0.000610563 0.001004206 -0.000932533 8 1 -0.001314969 0.000083704 -0.002175959 9 6 0.000128688 -0.002650682 0.009358917 10 1 -0.000223983 0.000219834 -0.000600732 11 6 0.000294042 0.001794478 -0.009702518 12 1 -0.000569264 -0.000378462 0.000809063 13 1 -0.000672871 0.000740828 0.002873131 14 6 -0.001551993 0.003665963 -0.010097068 15 1 0.000426247 -0.000218992 0.001861416 16 1 0.001079426 -0.001344203 0.008781062 ------------------------------------------------------------------- Cartesian Forces: Max 0.011718215 RMS 0.004300089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005100525 RMS 0.001128556 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06950 0.01213 0.01291 0.01484 0.01588 Eigenvalues --- 0.01741 0.02108 0.02333 0.03196 0.03653 Eigenvalues --- 0.03961 0.04036 0.04884 0.05303 0.05907 Eigenvalues --- 0.05999 0.06208 0.06291 0.06716 0.07179 Eigenvalues --- 0.07513 0.09939 0.10787 0.12693 0.14185 Eigenvalues --- 0.14320 0.16305 0.17253 0.32796 0.35149 Eigenvalues --- 0.35741 0.38935 0.38998 0.39517 0.39707 Eigenvalues --- 0.39804 0.40337 0.40382 0.40536 0.43574 Eigenvalues --- 0.49602 0.52670 Eigenvectors required to have negative eigenvalues: R10 R6 D4 D1 R2 1 -0.51547 0.46760 -0.19693 -0.16816 -0.15786 R3 R12 R13 D48 D7 1 0.15501 0.15419 -0.15353 -0.15118 -0.14645 RFO step: Lambda0=2.637150870D-05 Lambda=-4.71262171D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.02425467 RMS(Int)= 0.00240730 Iteration 2 RMS(Cart)= 0.00176101 RMS(Int)= 0.00082219 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00082219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03199 0.00003 0.00000 0.00049 0.00049 2.03248 R2 2.60768 0.00136 0.00000 0.01136 0.01131 2.61899 R3 2.61679 0.00081 0.00000 0.00789 0.00793 2.62472 R4 2.02443 0.00099 0.00000 0.00475 0.00480 2.02923 R5 2.02554 0.00023 0.00000 0.00248 0.00248 2.02801 R6 3.93499 0.00050 0.00000 -0.05303 -0.05310 3.88190 R7 4.50446 0.00510 0.00000 0.22465 0.22467 4.72913 R8 2.02994 0.00031 0.00000 0.00214 0.00214 2.03208 R9 2.02680 0.00031 0.00000 0.00214 0.00214 2.02895 R10 3.96373 -0.00201 0.00000 -0.08944 -0.08938 3.87436 R11 2.03145 0.00015 0.00000 0.00130 0.00130 2.03275 R12 2.62009 0.00045 0.00000 0.00362 0.00366 2.62375 R13 2.61016 0.00117 0.00000 0.00671 0.00667 2.61684 R14 2.03033 0.00030 0.00000 0.00246 0.00246 2.03279 R15 2.02680 0.00008 0.00000 0.00223 0.00223 2.02902 R16 2.02990 0.00030 0.00000 0.00181 0.00181 2.03171 R17 2.01995 0.00134 0.00000 0.00621 0.00609 2.02605 A1 2.07506 -0.00048 0.00000 -0.00681 -0.00677 2.06829 A2 2.06978 -0.00027 0.00000 -0.00217 -0.00222 2.06756 A3 2.10269 0.00028 0.00000 -0.00397 -0.00519 2.09749 A4 2.09119 0.00052 0.00000 -0.00643 -0.01041 2.08077 A5 2.09316 -0.00053 0.00000 -0.00986 -0.01176 2.08140 A6 1.73478 0.00075 0.00000 0.03130 0.03099 1.76578 A7 2.03219 -0.00079 0.00000 -0.02968 -0.03174 2.00045 A8 1.64484 0.00122 0.00000 0.07998 0.08020 1.72505 A9 1.67221 0.00011 0.00000 0.00745 0.00813 1.68034 A10 1.30162 -0.00088 0.00000 -0.06306 -0.06339 1.23823 A11 2.08953 0.00034 0.00000 -0.00551 -0.00686 2.08267 A12 2.08420 -0.00063 0.00000 -0.00826 -0.00949 2.07470 A13 1.72161 0.00156 0.00000 0.04731 0.04704 1.76865 A14 2.01563 -0.00070 0.00000 -0.02191 -0.02261 1.99302 A15 1.72855 0.00049 0.00000 0.02113 0.02099 1.74954 A16 1.66721 0.00006 0.00000 0.00851 0.00876 1.67598 A17 2.07423 -0.00060 0.00000 -0.00872 -0.00877 2.06546 A18 2.06965 -0.00025 0.00000 -0.00312 -0.00329 2.06636 A19 2.10919 0.00051 0.00000 -0.00152 -0.00282 2.10637 A20 1.75012 0.00065 0.00000 0.01828 0.01842 1.76853 A21 1.74865 0.00024 0.00000 0.00818 0.00823 1.75688 A22 1.63733 0.00108 0.00000 0.03220 0.03196 1.66929 A23 2.08829 0.00017 0.00000 -0.00716 -0.00742 2.08086 A24 2.08057 -0.00036 0.00000 -0.00007 -0.00111 2.07946 A25 2.01099 -0.00076 0.00000 -0.02075 -0.02125 1.98974 A26 1.75432 0.00041 0.00000 0.02099 0.02119 1.77550 A27 1.73294 0.00066 0.00000 0.02440 0.02476 1.75770 A28 1.56916 0.00109 0.00000 0.06751 0.06796 1.63712 A29 2.09902 0.00018 0.00000 -0.00877 -0.01034 2.08868 A30 2.10248 -0.00033 0.00000 -0.01941 -0.02195 2.08053 A31 2.01209 -0.00072 0.00000 -0.01618 -0.01925 1.99283 A32 1.37114 -0.00095 0.00000 -0.05597 -0.05687 1.31427 D1 0.19286 0.00142 0.00000 0.08527 0.08491 0.27777 D2 2.93686 -0.00107 0.00000 -0.05245 -0.05229 2.88457 D3 -1.56020 -0.00063 0.00000 -0.02691 -0.02695 -1.58715 D4 3.04681 -0.00048 0.00000 0.03391 0.03366 3.08048 D5 -0.49238 -0.00297 0.00000 -0.10381 -0.10354 -0.59591 D6 1.29375 -0.00252 0.00000 -0.07827 -0.07819 1.21556 D7 -0.28170 -0.00154 0.00000 -0.03746 -0.03726 -0.31896 D8 -2.95140 0.00099 0.00000 0.05256 0.05220 -2.89920 D9 1.56221 0.00014 0.00000 0.01609 0.01601 1.57822 D10 -3.13651 0.00039 0.00000 0.01450 0.01470 -3.12181 D11 0.47698 0.00292 0.00000 0.10452 0.10417 0.58114 D12 -1.29260 0.00207 0.00000 0.06805 0.06797 -1.22462 D13 -1.40666 -0.00185 0.00000 -0.09514 -0.09431 -1.50097 D14 2.11906 0.00051 0.00000 0.03375 0.03263 2.15169 D15 0.39744 -0.00012 0.00000 -0.01130 -0.01071 0.38673 D16 -0.98011 0.00112 0.00000 0.01771 0.01857 -0.96153 D17 -3.13301 0.00058 0.00000 0.01234 0.01373 -3.11928 D18 1.13210 0.00107 0.00000 0.01471 0.01612 1.14821 D19 -3.09499 0.00016 0.00000 -0.00056 -0.00098 -3.09597 D20 1.03529 -0.00038 0.00000 -0.00594 -0.00583 1.02946 D21 -0.98279 0.00010 0.00000 -0.00356 -0.00344 -0.98623 D22 1.14360 0.00076 0.00000 0.01634 0.01588 1.15948 D23 -1.00931 0.00022 0.00000 0.01097 0.01103 -0.99827 D24 -3.02738 0.00071 0.00000 0.01334 0.01342 -3.01396 D25 -0.87444 0.00088 0.00000 0.04554 0.04402 -0.83042 D26 0.98590 -0.00076 0.00000 -0.01291 -0.01328 0.97261 D27 3.13118 -0.00028 0.00000 -0.01179 -0.01209 3.11909 D28 -1.11905 -0.00077 0.00000 -0.02427 -0.02470 -1.14375 D29 3.11760 0.00018 0.00000 0.00061 0.00085 3.11845 D30 -1.02030 0.00065 0.00000 0.00173 0.00204 -1.01826 D31 1.01265 0.00016 0.00000 -0.01075 -0.01057 1.00208 D32 -1.12450 -0.00044 0.00000 -0.01603 -0.01627 -1.14077 D33 1.02078 0.00003 0.00000 -0.01490 -0.01508 1.00570 D34 3.05373 -0.00046 0.00000 -0.02738 -0.02769 3.02604 D35 1.63685 -0.00040 0.00000 -0.02197 -0.02180 1.61505 D36 -0.24922 -0.00119 0.00000 -0.04121 -0.04103 -0.29024 D37 -2.89582 0.00117 0.00000 0.02702 0.02701 -2.86881 D38 -1.23984 0.00111 0.00000 0.03606 0.03608 -1.20375 D39 -3.12591 0.00032 0.00000 0.01683 0.01686 -3.10905 D40 0.51068 0.00268 0.00000 0.08505 0.08490 0.59557 D41 -1.64134 0.00032 0.00000 0.02279 0.02268 -1.61866 D42 0.23248 0.00146 0.00000 0.06325 0.06308 0.29556 D43 2.96360 -0.00115 0.00000 -0.06531 -0.06471 2.89889 D44 1.23603 -0.00124 0.00000 -0.03593 -0.03605 1.19998 D45 3.10985 -0.00010 0.00000 0.00453 0.00435 3.11420 D46 -0.44222 -0.00271 0.00000 -0.12403 -0.12344 -0.56566 D47 0.39031 -0.00025 0.00000 -0.01636 -0.01609 0.37423 D48 2.17346 0.00084 0.00000 0.04630 0.04551 2.21897 D49 -1.35920 -0.00145 0.00000 -0.07445 -0.07352 -1.43272 Item Value Threshold Converged? Maximum Force 0.005101 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.124830 0.001800 NO RMS Displacement 0.025311 0.001200 NO Predicted change in Energy=-2.810857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064642 -2.755335 -2.521097 2 1 0 -0.350118 -3.791417 -2.478363 3 6 0 1.285033 -2.440518 -2.518155 4 1 0 2.003182 -3.209702 -2.731963 5 1 0 1.593396 -1.451079 -2.796783 6 6 0 -1.006460 -1.794456 -2.176359 7 1 0 -2.048772 -2.058650 -2.165451 8 1 0 -0.815340 -0.767985 -2.426570 9 6 0 0.692686 -1.281991 -0.151549 10 1 0 0.977709 -0.244786 -0.159911 11 6 0 -0.660177 -1.593927 -0.165566 12 1 0 -1.377381 -0.832336 0.084914 13 1 0 -0.970226 -2.588417 0.094660 14 6 0 1.639764 -2.228035 -0.505991 15 1 0 2.681305 -1.961497 -0.513799 16 1 0 1.452549 -3.261639 -0.291297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075541 0.000000 3 C 1.385908 2.121374 0.000000 4 H 2.127630 2.437360 1.073824 0.000000 5 H 2.127481 3.058729 1.073178 1.806899 0.000000 6 C 1.388940 2.123640 2.405235 3.371878 2.694825 7 H 2.132751 2.446594 3.374089 4.250199 3.746079 8 H 2.126510 3.059453 2.686506 3.741566 2.530945 9 C 2.891202 3.577530 2.700719 3.477356 2.799488 10 H 3.600633 4.440376 3.236820 4.056819 2.964339 11 C 2.692964 3.205328 3.167843 4.036162 3.467318 12 H 3.494640 4.047446 4.055942 5.001488 4.184799 13 H 2.773109 2.907265 3.454688 4.149331 4.028169 14 C 2.691412 3.208433 2.054212 2.459816 2.419409 15 H 3.492800 4.049401 2.489273 2.634031 2.579940 16 H 2.744125 2.883320 2.379328 2.502548 3.094419 6 7 8 9 10 6 C 0.000000 7 H 1.075329 0.000000 8 H 1.073673 1.804260 0.000000 9 C 2.692503 3.489211 2.777420 0.000000 10 H 3.225596 4.058557 2.937091 1.075687 0.000000 11 C 2.050222 2.478649 2.412134 1.388430 2.122000 12 H 2.485280 2.649293 2.574410 2.131498 2.439591 13 H 2.406080 2.559691 3.113610 2.129001 3.058082 14 C 3.159212 4.048184 3.442078 1.384770 2.119284 15 H 4.048656 5.011090 4.160491 2.132501 2.444294 16 H 3.428237 4.149564 3.990115 2.125071 3.056818 11 12 13 14 15 11 C 0.000000 12 H 1.075706 0.000000 13 H 1.073713 1.802690 0.000000 14 C 2.409920 3.376435 2.702352 0.000000 15 H 3.379626 4.255161 3.754588 1.075133 0.000000 16 H 2.694565 3.748540 2.544019 1.072138 1.802697 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 1.415048 0.039486 -0.287507 2 1 0 1.792207 0.053071 -1.294659 3 6 0 1.031415 -1.175081 0.258746 4 1 0 1.349002 -2.085823 -0.213257 5 1 0 0.881932 -1.249536 1.318851 6 6 0 0.956176 1.228972 0.263595 7 1 0 1.247664 2.163055 -0.182337 8 1 0 0.791453 1.279786 1.323339 9 6 0 -1.418814 -0.039384 0.279991 10 1 0 -1.827763 -0.048319 1.274869 11 6 0 -1.025389 1.177716 -0.260031 12 1 0 -1.374137 2.089796 0.191221 13 1 0 -0.856957 1.250393 -1.317957 14 6 0 -0.957248 -1.231230 -0.252969 15 1 0 -1.252233 -2.163618 0.193737 16 1 0 -0.758300 -1.291678 -1.304752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6000049 3.9675290 2.4526865 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2361448482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_freq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999432 -0.000596 0.002563 -0.033609 Ang= -3.86 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724608. 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. SCF Done: E(RHF) = -231.618986003 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000680202 0.002596206 -0.000701283 2 1 -0.000063005 -0.000002544 -0.000004062 3 6 -0.000361447 -0.001053885 0.002275769 4 1 0.001060092 -0.000261647 -0.001892580 5 1 0.000315051 0.000110657 -0.000134611 6 6 -0.000249993 -0.000304003 0.003840846 7 1 -0.000236904 0.000076862 0.000057494 8 1 -0.000382107 0.000099647 -0.000628714 9 6 0.000440490 -0.000177927 0.001348906 10 1 -0.000051267 0.000013717 -0.000366308 11 6 -0.001496864 -0.000260527 -0.004428929 12 1 0.000039355 0.000040573 -0.000033707 13 1 0.000212272 0.000018419 0.000602797 14 6 -0.000424805 -0.000637943 -0.002246391 15 1 0.000109079 0.000405058 -0.000259297 16 1 0.000409852 -0.000662664 0.002570071 ------------------------------------------------------------------- Cartesian Forces: Max 0.004428929 RMS 0.001226062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003036598 RMS 0.000501830 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06888 0.01186 0.01288 0.01445 0.01565 Eigenvalues --- 0.01671 0.02133 0.02293 0.03156 0.03622 Eigenvalues --- 0.03926 0.04001 0.04830 0.05218 0.05749 Eigenvalues --- 0.05976 0.06148 0.06249 0.06569 0.07106 Eigenvalues --- 0.07429 0.09877 0.10729 0.12601 0.13907 Eigenvalues --- 0.14051 0.16190 0.17068 0.32727 0.35029 Eigenvalues --- 0.35467 0.38916 0.38996 0.39515 0.39706 Eigenvalues --- 0.39802 0.40336 0.40380 0.40536 0.43477 Eigenvalues --- 0.49579 0.52656 Eigenvectors required to have negative eigenvalues: R10 R6 D4 D1 R2 1 0.52492 -0.46726 0.19071 0.15861 0.15792 R3 R12 R13 D7 D48 1 -0.15647 -0.15512 0.15378 0.14610 0.14305 RFO step: Lambda0=2.540292573D-05 Lambda=-6.12469352D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01205024 RMS(Int)= 0.00024797 Iteration 2 RMS(Cart)= 0.00019678 RMS(Int)= 0.00011926 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03248 0.00002 0.00000 0.00103 0.00103 2.03350 R2 2.61899 0.00003 0.00000 0.00390 0.00387 2.62286 R3 2.62472 0.00016 0.00000 -0.00247 -0.00252 2.62219 R4 2.02923 0.00090 0.00000 0.00313 0.00310 2.03233 R5 2.02801 0.00023 0.00000 0.00171 0.00171 2.02972 R6 3.88190 -0.00109 0.00000 -0.04070 -0.04066 3.84124 R7 4.72913 0.00126 0.00000 0.09384 0.09380 4.82293 R8 2.03208 0.00021 0.00000 0.00113 0.00113 2.03321 R9 2.02895 0.00017 0.00000 0.00107 0.00107 2.03002 R10 3.87436 -0.00304 0.00000 -0.04154 -0.04155 3.83281 R11 2.03275 0.00000 0.00000 0.00000 0.00000 2.03275 R12 2.62375 0.00092 0.00000 0.00211 0.00213 2.62589 R13 2.61684 0.00076 0.00000 0.00887 0.00891 2.62575 R14 2.03279 -0.00001 0.00000 0.00034 0.00034 2.03313 R15 2.02902 0.00007 0.00000 0.00083 0.00083 2.02985 R16 2.03171 0.00021 0.00000 0.00120 0.00120 2.03291 R17 2.02605 0.00063 0.00000 0.00355 0.00362 2.02966 A1 2.06829 -0.00060 0.00000 -0.00801 -0.00795 2.06034 A2 2.06756 -0.00057 0.00000 -0.00495 -0.00491 2.06265 A3 2.09749 0.00117 0.00000 0.01169 0.01160 2.10909 A4 2.08077 0.00051 0.00000 -0.00393 -0.00441 2.07636 A5 2.08140 -0.00029 0.00000 -0.00240 -0.00255 2.07885 A6 1.76578 -0.00012 0.00000 0.00514 0.00501 1.77078 A7 2.00045 -0.00026 0.00000 -0.01335 -0.01352 1.98692 A8 1.72505 0.00017 0.00000 0.03429 0.03439 1.75943 A9 1.68034 0.00001 0.00000 -0.00115 -0.00102 1.67932 A10 1.23823 -0.00022 0.00000 -0.02653 -0.02670 1.21152 A11 2.08267 0.00035 0.00000 -0.00270 -0.00271 2.07997 A12 2.07470 -0.00029 0.00000 0.00212 0.00209 2.07679 A13 1.76865 -0.00021 0.00000 0.00523 0.00510 1.77375 A14 1.99302 -0.00019 0.00000 -0.00690 -0.00693 1.98609 A15 1.74954 0.00012 0.00000 0.00546 0.00550 1.75504 A16 1.67598 0.00034 0.00000 0.00306 0.00310 1.67907 A17 2.06546 -0.00013 0.00000 -0.00254 -0.00272 2.06274 A18 2.06636 0.00007 0.00000 -0.00290 -0.00308 2.06328 A19 2.10637 0.00000 0.00000 -0.00383 -0.00396 2.10240 A20 1.76853 0.00034 0.00000 0.01145 0.01149 1.78002 A21 1.75688 -0.00052 0.00000 -0.00378 -0.00376 1.75312 A22 1.66929 0.00064 0.00000 0.01522 0.01524 1.68454 A23 2.08086 0.00025 0.00000 -0.00352 -0.00356 2.07730 A24 2.07946 -0.00055 0.00000 -0.00650 -0.00671 2.07275 A25 1.98974 0.00004 0.00000 -0.00235 -0.00241 1.98733 A26 1.77550 -0.00054 0.00000 0.00600 0.00603 1.78153 A27 1.75770 -0.00008 0.00000 0.00194 0.00201 1.75971 A28 1.63712 0.00083 0.00000 0.03795 0.03801 1.67513 A29 2.08868 0.00013 0.00000 -0.00859 -0.00879 2.07989 A30 2.08053 -0.00004 0.00000 -0.00778 -0.00827 2.07226 A31 1.99283 -0.00017 0.00000 -0.00666 -0.00712 1.98571 A32 1.31427 -0.00072 0.00000 -0.03173 -0.03180 1.28247 D1 0.27777 0.00026 0.00000 0.03271 0.03267 0.31044 D2 2.88457 0.00011 0.00000 -0.01149 -0.01149 2.87308 D3 -1.58715 -0.00006 0.00000 -0.01047 -0.01046 -1.59761 D4 3.08048 0.00014 0.00000 0.02754 0.02748 3.10795 D5 -0.59591 -0.00001 0.00000 -0.01666 -0.01668 -0.61259 D6 1.21556 -0.00018 0.00000 -0.01564 -0.01565 1.19990 D7 -0.31896 0.00002 0.00000 0.00607 0.00608 -0.31288 D8 -2.89920 0.00033 0.00000 0.02265 0.02262 -2.87658 D9 1.57822 0.00016 0.00000 0.01507 0.01505 1.59327 D10 -3.12181 0.00014 0.00000 0.01183 0.01186 -3.10995 D11 0.58114 0.00046 0.00000 0.02841 0.02840 0.60954 D12 -1.22462 0.00029 0.00000 0.02083 0.02083 -1.20380 D13 -1.50097 -0.00011 0.00000 -0.03174 -0.03168 -1.53265 D14 2.15169 0.00005 0.00000 0.00742 0.00719 2.15888 D15 0.38673 0.00003 0.00000 -0.00503 -0.00503 0.38170 D16 -0.96153 0.00049 0.00000 0.00634 0.00633 -0.95521 D17 -3.11928 0.00057 0.00000 0.01273 0.01290 -3.10638 D18 1.14821 0.00057 0.00000 0.01013 0.01033 1.15855 D19 -3.09597 -0.00008 0.00000 -0.00244 -0.00257 -3.09855 D20 1.02946 0.00001 0.00000 0.00395 0.00401 1.03347 D21 -0.98623 0.00000 0.00000 0.00135 0.00144 -0.98479 D22 1.15948 0.00015 0.00000 0.00476 0.00460 1.16408 D23 -0.99827 0.00024 0.00000 0.01116 0.01118 -0.98710 D24 -3.01396 0.00023 0.00000 0.00856 0.00861 -3.00535 D25 -0.83042 0.00040 0.00000 0.02362 0.02333 -0.80709 D26 0.97261 -0.00058 0.00000 -0.01283 -0.01281 0.95980 D27 3.11909 -0.00037 0.00000 -0.01394 -0.01395 3.10514 D28 -1.14375 -0.00027 0.00000 -0.01323 -0.01330 -1.15705 D29 3.11845 -0.00023 0.00000 -0.01199 -0.01195 3.10650 D30 -1.01826 -0.00003 0.00000 -0.01310 -0.01309 -1.03135 D31 1.00208 0.00008 0.00000 -0.01239 -0.01244 0.98964 D32 -1.14077 -0.00032 0.00000 -0.01725 -0.01721 -1.15798 D33 1.00570 -0.00011 0.00000 -0.01835 -0.01835 0.98735 D34 3.02604 -0.00001 0.00000 -0.01764 -0.01770 3.00835 D35 1.61505 -0.00065 0.00000 -0.01969 -0.01965 1.59540 D36 -0.29024 -0.00035 0.00000 -0.02125 -0.02121 -0.31146 D37 -2.86881 0.00013 0.00000 0.00338 0.00335 -2.86546 D38 -1.20375 -0.00047 0.00000 0.01312 0.01313 -1.19063 D39 -3.10905 -0.00017 0.00000 0.01156 0.01156 -3.09748 D40 0.59557 0.00031 0.00000 0.03619 0.03613 0.63170 D41 -1.61866 0.00028 0.00000 0.02188 0.02185 -1.59682 D42 0.29556 -0.00014 0.00000 0.02469 0.02463 0.32019 D43 2.89889 -0.00036 0.00000 -0.02444 -0.02437 2.87452 D44 1.19998 0.00006 0.00000 -0.01088 -0.01088 1.18910 D45 3.11420 -0.00036 0.00000 -0.00807 -0.00810 3.10610 D46 -0.56566 -0.00058 0.00000 -0.05719 -0.05709 -0.62275 D47 0.37423 0.00013 0.00000 -0.00636 -0.00628 0.36795 D48 2.21897 -0.00002 0.00000 0.02163 0.02160 2.24057 D49 -1.43272 -0.00014 0.00000 -0.02547 -0.02534 -1.45806 Item Value Threshold Converged? Maximum Force 0.003037 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.054549 0.001800 NO RMS Displacement 0.012023 0.001200 NO Predicted change in Energy=-3.043510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062645 -2.745353 -2.520102 2 1 0 -0.348520 -3.782368 -2.491279 3 6 0 1.291463 -2.441021 -2.506111 4 1 0 2.000709 -3.209855 -2.756092 5 1 0 1.607682 -1.452298 -2.781952 6 6 0 -1.009157 -1.794577 -2.165720 7 1 0 -2.049720 -2.068046 -2.157670 8 1 0 -0.833436 -0.765457 -2.418746 9 6 0 0.692234 -1.285076 -0.150513 10 1 0 0.977640 -0.248213 -0.174104 11 6 0 -0.662341 -1.593745 -0.177472 12 1 0 -1.377096 -0.828262 0.068882 13 1 0 -0.972457 -2.583740 0.100983 14 6 0 1.638567 -2.235397 -0.513855 15 1 0 2.679567 -1.964136 -0.517100 16 1 0 1.460019 -3.264227 -0.262431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076084 0.000000 3 C 1.387956 2.118721 0.000000 4 H 2.128116 2.432442 1.075465 0.000000 5 H 2.128509 3.056215 1.074084 1.801151 0.000000 6 C 1.387605 2.119846 2.413837 3.377994 2.710119 7 H 2.130392 2.438089 3.379944 4.250624 3.761046 8 H 2.127059 3.056494 2.707460 3.757826 2.561782 9 C 2.883956 3.577545 2.691492 3.493698 2.791143 10 H 3.580727 4.429250 3.216388 4.060130 2.940688 11 C 2.678386 3.200353 3.155596 4.043875 3.457792 12 H 3.479348 4.042170 4.043859 5.006200 4.174396 13 H 2.779202 2.923325 3.455813 4.170685 4.030955 14 C 2.679403 3.201849 2.032694 2.471506 2.399679 15 H 3.484543 4.046315 2.471926 2.650613 2.557434 16 H 2.772150 2.916685 2.395868 2.552185 3.106908 6 7 8 9 10 6 C 0.000000 7 H 1.075928 0.000000 8 H 1.074238 1.801179 0.000000 9 C 2.686146 3.487124 2.782545 0.000000 10 H 3.210162 4.051078 2.930181 1.075685 0.000000 11 C 2.028237 2.463933 2.395547 1.389560 2.121322 12 H 2.462233 2.635720 2.547117 2.130479 2.437270 13 H 2.400431 2.554985 3.110389 2.126259 3.055035 14 C 3.151733 4.041483 3.449656 1.389487 2.121593 15 H 4.043932 5.006838 4.170645 2.131901 2.441023 16 H 3.446624 4.164258 4.019140 2.125808 3.055623 11 12 13 14 15 11 C 0.000000 12 H 1.075886 0.000000 13 H 1.074151 1.801796 0.000000 14 C 2.412270 3.378437 2.704961 0.000000 15 H 3.379480 4.253247 3.755425 1.075768 0.000000 16 H 2.702247 3.754054 2.551876 1.074051 1.800664 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 1.410982 0.025854 -0.278930 2 1 0 1.800922 0.032839 -1.281852 3 6 0 1.007947 -1.189740 0.256156 4 1 0 1.350990 -2.100041 -0.202428 5 1 0 0.854255 -1.268758 1.316246 6 6 0 0.960002 1.223621 0.257186 7 1 0 1.266103 2.149732 -0.196952 8 1 0 0.801213 1.292474 1.317389 9 6 0 -1.418299 -0.024837 0.277671 10 1 0 -1.812877 -0.030769 1.278357 11 6 0 -1.001807 1.188478 -0.256443 12 1 0 -1.339218 2.102736 0.199427 13 1 0 -0.851360 1.261642 -1.317486 14 6 0 -0.959236 -1.223416 -0.254630 15 1 0 -1.269070 -2.149931 0.195757 16 1 0 -0.798484 -1.289684 -1.314513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5893766 4.0095319 2.4617931 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5010913730 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_freq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000291 0.000352 0.005098 Ang= 0.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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. SCF Done: E(RHF) = -231.619278463 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369792 -0.001181077 -0.001221263 2 1 -0.000112462 0.000138812 0.000016239 3 6 -0.000091798 0.000882636 0.000933984 4 1 0.000354915 -0.000240530 0.000413542 5 1 -0.000259919 0.000118214 -0.000006013 6 6 -0.000243430 0.001330867 0.001864145 7 1 0.000122611 -0.000237436 0.000100690 8 1 0.000113053 -0.000103561 -0.000243998 9 6 0.000462672 -0.000366039 -0.001855965 10 1 0.000082173 0.000123979 -0.000033089 11 6 -0.000089974 -0.000104595 -0.000172767 12 1 -0.000035565 -0.000007977 0.000152733 13 1 -0.000280616 -0.000091797 -0.000383756 14 6 -0.000529595 -0.000341724 0.000850078 15 1 0.000026129 0.000262616 -0.000422664 16 1 0.000112012 -0.000182388 0.000008103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864145 RMS 0.000580222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001095610 RMS 0.000266752 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06818 0.01036 0.01287 0.01399 0.01550 Eigenvalues --- 0.01606 0.02213 0.02403 0.03184 0.03622 Eigenvalues --- 0.03910 0.04008 0.04826 0.05190 0.05674 Eigenvalues --- 0.05964 0.06130 0.06240 0.06510 0.07094 Eigenvalues --- 0.07425 0.09857 0.10710 0.12560 0.13784 Eigenvalues --- 0.13987 0.16126 0.17029 0.32701 0.34974 Eigenvalues --- 0.35312 0.38908 0.38996 0.39515 0.39705 Eigenvalues --- 0.39801 0.40336 0.40379 0.40535 0.43451 Eigenvalues --- 0.49572 0.52652 Eigenvectors required to have negative eigenvalues: R10 R6 D4 R2 R12 1 0.53119 -0.46533 0.18429 0.15854 -0.15635 R3 D1 R13 D7 D48 1 -0.15541 0.15247 0.15200 0.14461 0.13731 RFO step: Lambda0=4.184719975D-06 Lambda=-1.21964037D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00704009 RMS(Int)= 0.00008789 Iteration 2 RMS(Cart)= 0.00007793 RMS(Int)= 0.00003760 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03350 -0.00010 0.00000 -0.00098 -0.00098 2.03252 R2 2.62286 0.00013 0.00000 0.00453 0.00456 2.62741 R3 2.62219 0.00086 0.00000 0.00494 0.00495 2.62714 R4 2.03233 0.00042 0.00000 0.00136 0.00135 2.03369 R5 2.02972 0.00003 0.00000 0.00029 0.00029 2.03002 R6 3.84124 -0.00061 0.00000 -0.02098 -0.02093 3.82031 R7 4.82293 -0.00024 0.00000 0.01061 0.01059 4.83352 R8 2.03321 -0.00006 0.00000 0.00002 0.00002 2.03323 R9 2.03002 -0.00002 0.00000 -0.00027 -0.00027 2.02975 R10 3.83281 -0.00110 0.00000 -0.01649 -0.01651 3.81630 R11 2.03275 0.00014 0.00000 0.00084 0.00084 2.03359 R12 2.62589 0.00007 0.00000 -0.00204 -0.00206 2.62383 R13 2.62575 -0.00073 0.00000 -0.00175 -0.00176 2.62399 R14 2.03313 0.00005 0.00000 0.00055 0.00055 2.03368 R15 2.02985 0.00007 0.00000 0.00000 0.00000 2.02985 R16 2.03291 0.00009 0.00000 0.00054 0.00054 2.03345 R17 2.02966 0.00018 0.00000 0.00152 0.00154 2.03121 A1 2.06034 0.00048 0.00000 0.00524 0.00520 2.06554 A2 2.06265 0.00019 0.00000 0.00223 0.00221 2.06486 A3 2.10909 -0.00074 0.00000 -0.01228 -0.01235 2.09674 A4 2.07636 0.00004 0.00000 -0.00038 -0.00048 2.07588 A5 2.07885 -0.00016 0.00000 -0.00876 -0.00886 2.06999 A6 1.77078 0.00028 0.00000 0.01188 0.01195 1.78273 A7 1.98692 0.00011 0.00000 -0.00227 -0.00232 1.98460 A8 1.75943 -0.00026 0.00000 0.00387 0.00383 1.76326 A9 1.67932 -0.00002 0.00000 0.00439 0.00444 1.68376 A10 1.21152 0.00013 0.00000 -0.00479 -0.00477 1.20676 A11 2.07997 -0.00008 0.00000 -0.00502 -0.00505 2.07491 A12 2.07679 -0.00017 0.00000 -0.00438 -0.00449 2.07230 A13 1.77375 0.00021 0.00000 0.01260 0.01271 1.78646 A14 1.98609 0.00015 0.00000 0.00043 0.00040 1.98649 A15 1.75504 -0.00012 0.00000 -0.00003 -0.00004 1.75500 A16 1.67907 0.00009 0.00000 0.00342 0.00341 1.68249 A17 2.06274 -0.00030 0.00000 -0.00291 -0.00288 2.05986 A18 2.06328 -0.00022 0.00000 -0.00084 -0.00080 2.06248 A19 2.10240 0.00062 0.00000 0.00512 0.00503 2.10744 A20 1.78002 -0.00034 0.00000 -0.00667 -0.00665 1.77337 A21 1.75312 0.00003 0.00000 0.00298 0.00295 1.75607 A22 1.68454 0.00002 0.00000 -0.00574 -0.00569 1.67885 A23 2.07730 0.00004 0.00000 -0.00269 -0.00268 2.07463 A24 2.07275 0.00023 0.00000 0.00992 0.00987 2.08262 A25 1.98733 -0.00009 0.00000 -0.00180 -0.00181 1.98552 A26 1.78153 -0.00042 0.00000 -0.00603 -0.00601 1.77552 A27 1.75971 -0.00012 0.00000 -0.00298 -0.00301 1.75670 A28 1.67513 0.00031 0.00000 0.01050 0.01050 1.68564 A29 2.07989 -0.00012 0.00000 -0.00321 -0.00323 2.07666 A30 2.07226 0.00024 0.00000 0.00269 0.00266 2.07492 A31 1.98571 0.00003 0.00000 0.00011 0.00013 1.98584 A32 1.28247 -0.00027 0.00000 -0.01079 -0.01077 1.27170 D1 0.31044 -0.00002 0.00000 0.01304 0.01305 0.32350 D2 2.87308 0.00001 0.00000 -0.00894 -0.00890 2.86418 D3 -1.59761 0.00010 0.00000 0.00068 0.00068 -1.59692 D4 3.10795 -0.00019 0.00000 -0.00207 -0.00203 3.10592 D5 -0.61259 -0.00017 0.00000 -0.02405 -0.02399 -0.63659 D6 1.19990 -0.00008 0.00000 -0.01443 -0.01440 1.18550 D7 -0.31288 -0.00004 0.00000 -0.00450 -0.00447 -0.31735 D8 -2.87658 0.00011 0.00000 0.01215 0.01216 -2.86442 D9 1.59327 -0.00007 0.00000 0.00176 0.00178 1.59505 D10 -3.10995 0.00009 0.00000 0.01006 0.01004 -3.09991 D11 0.60954 0.00023 0.00000 0.02671 0.02666 0.63620 D12 -1.20380 0.00005 0.00000 0.01632 0.01628 -1.18751 D13 -1.53265 -0.00015 0.00000 -0.01590 -0.01596 -1.54862 D14 2.15888 -0.00009 0.00000 0.00709 0.00709 2.16598 D15 0.38170 0.00003 0.00000 0.00088 0.00087 0.38257 D16 -0.95521 -0.00021 0.00000 -0.00379 -0.00374 -0.95894 D17 -3.10638 0.00012 0.00000 0.00306 0.00307 -3.10331 D18 1.15855 0.00003 0.00000 0.00081 0.00082 1.15937 D19 -3.09855 -0.00026 0.00000 -0.00904 -0.00901 -3.10756 D20 1.03347 0.00007 0.00000 -0.00219 -0.00220 1.03127 D21 -0.98479 -0.00002 0.00000 -0.00444 -0.00446 -0.98925 D22 1.16408 -0.00032 0.00000 -0.00867 -0.00862 1.15546 D23 -0.98710 0.00001 0.00000 -0.00182 -0.00180 -0.98890 D24 -3.00535 -0.00008 0.00000 -0.00407 -0.00406 -3.00941 D25 -0.80709 0.00005 0.00000 0.00162 0.00161 -0.80548 D26 0.95980 0.00003 0.00000 -0.00051 -0.00054 0.95927 D27 3.10514 -0.00004 0.00000 -0.00469 -0.00471 3.10043 D28 -1.15705 -0.00013 0.00000 -0.00740 -0.00743 -1.16448 D29 3.10650 -0.00002 0.00000 -0.00146 -0.00146 3.10504 D30 -1.03135 -0.00010 0.00000 -0.00564 -0.00563 -1.03698 D31 0.98964 -0.00018 0.00000 -0.00835 -0.00835 0.98129 D32 -1.15798 0.00013 0.00000 -0.00013 -0.00017 -1.15815 D33 0.98735 0.00005 0.00000 -0.00432 -0.00434 0.98301 D34 3.00835 -0.00003 0.00000 -0.00703 -0.00706 3.00128 D35 1.59540 -0.00016 0.00000 -0.00155 -0.00155 1.59385 D36 -0.31146 0.00002 0.00000 0.00035 0.00035 -0.31111 D37 -2.86546 -0.00027 0.00000 -0.00898 -0.00901 -2.87447 D38 -1.19063 -0.00042 0.00000 -0.00561 -0.00562 -1.19625 D39 -3.09748 -0.00024 0.00000 -0.00370 -0.00373 -3.10121 D40 0.63170 -0.00053 0.00000 -0.01304 -0.01308 0.61862 D41 -1.59682 0.00007 0.00000 0.00461 0.00459 -1.59222 D42 0.32019 -0.00041 0.00000 -0.00446 -0.00443 0.31575 D43 2.87452 -0.00013 0.00000 -0.00517 -0.00518 2.86934 D44 1.18910 0.00032 0.00000 0.00826 0.00826 1.19736 D45 3.10610 -0.00016 0.00000 -0.00081 -0.00076 3.10534 D46 -0.62275 0.00012 0.00000 -0.00152 -0.00151 -0.62426 D47 0.36795 0.00016 0.00000 0.00149 0.00152 0.36947 D48 2.24057 -0.00008 0.00000 0.00154 0.00162 2.24219 D49 -1.45806 0.00013 0.00000 -0.00027 -0.00023 -1.45830 Item Value Threshold Converged? Maximum Force 0.001096 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.025269 0.001800 NO RMS Displacement 0.007035 0.001200 NO Predicted change in Energy=-5.930168D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063636 -2.749170 -2.526003 2 1 0 -0.351668 -3.785230 -2.504651 3 6 0 1.291593 -2.439998 -2.496240 4 1 0 2.005550 -3.202956 -2.753779 5 1 0 1.599214 -1.449007 -2.774261 6 6 0 -1.005365 -1.795361 -2.157059 7 1 0 -2.046144 -2.068081 -2.150245 8 1 0 -0.827901 -0.767840 -2.414727 9 6 0 0.691442 -1.288230 -0.157513 10 1 0 0.976531 -0.250970 -0.187053 11 6 0 -0.662962 -1.593280 -0.177085 12 1 0 -1.372704 -0.822720 0.069218 13 1 0 -0.983785 -2.580983 0.097356 14 6 0 1.638458 -2.238811 -0.514789 15 1 0 2.678242 -1.961878 -0.522000 16 1 0 1.465643 -3.267256 -0.254450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075564 0.000000 3 C 1.390367 2.123683 0.000000 4 H 2.130572 2.440817 1.076181 0.000000 5 H 2.125354 3.055580 1.074239 1.800519 0.000000 6 C 1.390225 2.123138 2.409692 3.376834 2.699025 7 H 2.129651 2.438329 3.376170 4.250696 3.749838 8 H 2.126535 3.056064 2.700928 3.751426 2.546398 9 C 2.883442 3.582198 2.675145 3.483340 2.774396 10 H 3.576820 4.430166 3.197414 4.044896 2.918333 11 C 2.685645 3.212337 3.148920 4.043682 3.447256 12 H 3.487125 4.055093 4.036787 5.004742 4.160518 13 H 2.785134 2.936021 3.453109 4.177552 4.024852 14 C 2.683761 3.211163 2.021619 2.465240 2.393856 15 H 3.486223 4.054118 2.459476 2.640763 2.549513 16 H 2.786945 2.938422 2.395887 2.557788 3.110196 6 7 8 9 10 6 C 0.000000 7 H 1.075938 0.000000 8 H 1.074097 1.801303 0.000000 9 C 2.671053 3.474698 2.770239 0.000000 10 H 3.192802 4.036407 2.913016 1.076131 0.000000 11 C 2.019499 2.456011 2.390731 1.388470 2.118923 12 H 2.457088 2.632578 2.543581 2.128100 2.431354 13 H 2.387478 2.538382 3.101990 2.131327 3.058217 14 C 3.143804 4.034868 3.443319 1.388557 2.120630 15 H 4.033623 4.998228 4.159469 2.129326 2.436230 16 H 3.448519 4.167098 4.021719 2.127282 3.056429 11 12 13 14 15 11 C 0.000000 12 H 1.076180 0.000000 13 H 1.074152 1.800983 0.000000 14 C 2.413977 3.378384 2.714399 0.000000 15 H 3.379123 4.249399 3.765280 1.076055 0.000000 16 H 2.709085 3.759885 2.567963 1.074868 1.801663 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 1.418309 0.034408 -0.277034 2 1 0 1.816662 0.045219 -1.276052 3 6 0 1.005843 -1.181647 0.256071 4 1 0 1.359263 -2.093678 -0.192774 5 1 0 0.854030 -1.252972 1.317134 6 6 0 0.943568 1.227240 0.256349 7 1 0 1.245389 2.155491 -0.196307 8 1 0 0.787188 1.292549 1.316992 9 6 0 -1.410695 -0.034334 0.276360 10 1 0 -1.801364 -0.042972 1.279037 11 6 0 -1.009154 1.183190 -0.256789 12 1 0 -1.355787 2.091828 0.204063 13 1 0 -0.852493 1.267604 -1.316098 14 6 0 -0.948837 -1.230033 -0.257568 15 1 0 -1.251549 -2.156288 0.198844 16 1 0 -0.795538 -1.299726 -1.319163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5934075 4.0269567 2.4692411 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7015234049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_freq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000066 0.000748 -0.003196 Ang= -0.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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. SCF Done: E(RHF) = -231.619280517 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000565221 0.001252965 0.002180733 2 1 0.000023299 -0.000127312 0.000106719 3 6 -0.000378689 -0.000339261 -0.001314826 4 1 0.000132128 -0.000003408 0.000564473 5 1 0.000295661 0.000107580 0.000377904 6 6 -0.000594757 -0.000516708 -0.001332410 7 1 -0.000196945 0.000181326 0.000004888 8 1 -0.000097244 0.000160542 0.000143083 9 6 0.000202317 0.000513614 0.000789241 10 1 0.000064828 -0.000181231 0.000014101 11 6 -0.000719472 -0.000129143 -0.000985882 12 1 -0.000017284 -0.000136594 -0.000087337 13 1 0.000694840 -0.000070182 0.000455046 14 6 0.000121036 -0.001132766 -0.000472029 15 1 -0.000069419 0.000025224 -0.000155030 16 1 -0.000025521 0.000395354 -0.000288675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180733 RMS 0.000590633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001270793 RMS 0.000290975 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06867 0.00689 0.01286 0.01396 0.01538 Eigenvalues --- 0.01622 0.02190 0.02740 0.03529 0.03786 Eigenvalues --- 0.03910 0.04036 0.04819 0.05283 0.05656 Eigenvalues --- 0.05989 0.06139 0.06236 0.06556 0.07230 Eigenvalues --- 0.07774 0.09909 0.10675 0.12544 0.13775 Eigenvalues --- 0.13924 0.16421 0.17957 0.32718 0.34961 Eigenvalues --- 0.35310 0.38909 0.38998 0.39515 0.39705 Eigenvalues --- 0.39801 0.40345 0.40385 0.40536 0.43471 Eigenvalues --- 0.49563 0.52659 Eigenvectors required to have negative eigenvalues: R10 R6 D4 R2 D1 1 0.52119 -0.47479 0.18505 0.15813 0.15689 R3 R12 R13 D7 D48 1 -0.15570 -0.15481 0.15368 0.14409 0.14087 RFO step: Lambda0=2.239706516D-07 Lambda=-7.42181330D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00373797 RMS(Int)= 0.00002329 Iteration 2 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000953 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03252 0.00012 0.00000 0.00058 0.00058 2.03310 R2 2.62741 -0.00026 0.00000 -0.00179 -0.00179 2.62563 R3 2.62714 -0.00038 0.00000 -0.00225 -0.00225 2.62490 R4 2.03369 0.00005 0.00000 -0.00012 -0.00012 2.03356 R5 2.03002 0.00009 0.00000 0.00012 0.00012 2.03014 R6 3.82031 -0.00032 0.00000 0.00024 0.00025 3.82055 R7 4.83352 -0.00036 0.00000 -0.00651 -0.00651 4.82701 R8 2.03323 0.00014 0.00000 0.00017 0.00017 2.03340 R9 2.02975 0.00010 0.00000 0.00026 0.00026 2.03001 R10 3.81630 -0.00004 0.00000 0.00186 0.00186 3.81816 R11 2.03359 -0.00016 0.00000 -0.00055 -0.00055 2.03304 R12 2.62383 0.00044 0.00000 0.00132 0.00132 2.62514 R13 2.62399 0.00044 0.00000 0.00179 0.00179 2.62578 R14 2.03368 -0.00011 0.00000 -0.00042 -0.00042 2.03327 R15 2.02985 -0.00003 0.00000 0.00009 0.00009 2.02994 R16 2.03345 -0.00006 0.00000 -0.00015 -0.00015 2.03330 R17 2.03121 -0.00040 0.00000 -0.00057 -0.00056 2.03064 A1 2.06554 -0.00068 0.00000 -0.00318 -0.00318 2.06236 A2 2.06486 -0.00047 0.00000 -0.00214 -0.00214 2.06273 A3 2.09674 0.00127 0.00000 0.00725 0.00724 2.10398 A4 2.07588 0.00017 0.00000 0.00134 0.00131 2.07719 A5 2.06999 0.00018 0.00000 0.00420 0.00418 2.07417 A6 1.78273 -0.00038 0.00000 -0.00508 -0.00507 1.77767 A7 1.98460 -0.00009 0.00000 0.00035 0.00033 1.98494 A8 1.76326 -0.00012 0.00000 -0.00361 -0.00361 1.75965 A9 1.68376 0.00007 0.00000 -0.00143 -0.00142 1.68234 A10 1.20676 0.00001 0.00000 0.00294 0.00294 1.20970 A11 2.07491 0.00025 0.00000 0.00163 0.00162 2.07653 A12 2.07230 0.00017 0.00000 0.00304 0.00301 2.07532 A13 1.78646 -0.00087 0.00000 -0.00727 -0.00725 1.77921 A14 1.98649 -0.00019 0.00000 -0.00053 -0.00054 1.98595 A15 1.75500 0.00030 0.00000 0.00026 0.00025 1.75525 A16 1.68249 0.00019 0.00000 -0.00002 -0.00001 1.68247 A17 2.05986 0.00042 0.00000 0.00241 0.00241 2.06227 A18 2.06248 0.00023 0.00000 0.00017 0.00018 2.06266 A19 2.10744 -0.00068 0.00000 -0.00428 -0.00430 2.10313 A20 1.77337 0.00051 0.00000 0.00519 0.00521 1.77858 A21 1.75607 -0.00039 0.00000 -0.00137 -0.00139 1.75469 A22 1.67885 0.00035 0.00000 0.00509 0.00512 1.68397 A23 2.07463 0.00021 0.00000 0.00151 0.00150 2.07613 A24 2.08262 -0.00066 0.00000 -0.00790 -0.00793 2.07468 A25 1.98552 0.00018 0.00000 0.00136 0.00135 1.98687 A26 1.77552 0.00004 0.00000 0.00249 0.00251 1.77803 A27 1.75670 -0.00011 0.00000 -0.00094 -0.00094 1.75576 A28 1.68564 0.00012 0.00000 0.00008 0.00008 1.68571 A29 2.07666 0.00010 0.00000 -0.00002 -0.00002 2.07664 A30 2.07492 -0.00019 0.00000 -0.00151 -0.00152 2.07341 A31 1.98584 0.00006 0.00000 0.00056 0.00056 1.98639 A32 1.27170 -0.00004 0.00000 0.00011 0.00011 1.27181 D1 0.32350 -0.00015 0.00000 -0.00530 -0.00531 0.31819 D2 2.86418 0.00027 0.00000 0.00524 0.00525 2.86943 D3 -1.59692 0.00018 0.00000 0.00192 0.00191 -1.59501 D4 3.10592 0.00013 0.00000 0.00019 0.00020 3.10612 D5 -0.63659 0.00055 0.00000 0.01074 0.01076 -0.62583 D6 1.18550 0.00046 0.00000 0.00742 0.00742 1.19292 D7 -0.31735 0.00025 0.00000 0.00420 0.00420 -0.31315 D8 -2.86442 -0.00011 0.00000 -0.00305 -0.00305 -2.86747 D9 1.59505 0.00014 0.00000 0.00039 0.00039 1.59544 D10 -3.09991 0.00001 0.00000 -0.00109 -0.00110 -3.10101 D11 0.63620 -0.00035 0.00000 -0.00834 -0.00835 0.62785 D12 -1.18751 -0.00009 0.00000 -0.00490 -0.00491 -1.19242 D13 -1.54862 0.00043 0.00000 0.00789 0.00788 -1.54074 D14 2.16598 -0.00005 0.00000 -0.00342 -0.00341 2.16256 D15 0.38257 -0.00004 0.00000 -0.00014 -0.00013 0.38243 D16 -0.95894 0.00010 0.00000 -0.00048 -0.00048 -0.95942 D17 -3.10331 0.00001 0.00000 -0.00100 -0.00100 -3.10431 D18 1.15937 -0.00005 0.00000 -0.00140 -0.00139 1.15797 D19 -3.10756 0.00010 0.00000 0.00134 0.00134 -3.10622 D20 1.03127 0.00002 0.00000 0.00082 0.00081 1.03208 D21 -0.98925 -0.00005 0.00000 0.00042 0.00042 -0.98883 D22 1.15546 0.00021 0.00000 0.00216 0.00216 1.15762 D23 -0.98890 0.00012 0.00000 0.00164 0.00164 -0.98726 D24 -3.00941 0.00006 0.00000 0.00124 0.00124 -3.00817 D25 -0.80548 -0.00004 0.00000 -0.00070 -0.00070 -0.80619 D26 0.95927 -0.00027 0.00000 -0.00180 -0.00181 0.95746 D27 3.10043 0.00000 0.00000 0.00117 0.00116 3.10160 D28 -1.16448 0.00019 0.00000 0.00362 0.00361 -1.16088 D29 3.10504 -0.00019 0.00000 -0.00258 -0.00258 3.10246 D30 -1.03698 0.00007 0.00000 0.00039 0.00039 -1.03659 D31 0.98129 0.00026 0.00000 0.00284 0.00284 0.98413 D32 -1.15815 -0.00028 0.00000 -0.00308 -0.00308 -1.16123 D33 0.98301 -0.00002 0.00000 -0.00011 -0.00011 0.98290 D34 3.00128 0.00018 0.00000 0.00234 0.00233 3.00362 D35 1.59385 -0.00022 0.00000 -0.00231 -0.00230 1.59155 D36 -0.31111 -0.00017 0.00000 -0.00466 -0.00466 -0.31578 D37 -2.87447 0.00028 0.00000 0.00430 0.00428 -2.87019 D38 -1.19625 -0.00020 0.00000 0.00300 0.00300 -1.19325 D39 -3.10121 -0.00014 0.00000 0.00064 0.00064 -3.10057 D40 0.61862 0.00031 0.00000 0.00960 0.00958 0.62820 D41 -1.59222 0.00004 0.00000 0.00178 0.00178 -1.59045 D42 0.31575 -0.00002 0.00000 0.00227 0.00227 0.31803 D43 2.86934 -0.00007 0.00000 0.00067 0.00067 2.87001 D44 1.19736 0.00005 0.00000 -0.00309 -0.00309 1.19427 D45 3.10534 -0.00001 0.00000 -0.00260 -0.00259 3.10275 D46 -0.62426 -0.00005 0.00000 -0.00420 -0.00420 -0.62846 D47 0.36947 0.00007 0.00000 0.00065 0.00065 0.37012 D48 2.24219 0.00013 0.00000 0.00320 0.00320 2.24539 D49 -1.45830 0.00011 0.00000 0.00153 0.00154 -1.45676 Item Value Threshold Converged? Maximum Force 0.001271 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.015131 0.001800 NO RMS Displacement 0.003743 0.001200 NO Predicted change in Energy=-3.703243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062879 -2.745446 -2.522374 2 1 0 -0.349551 -3.782125 -2.497588 3 6 0 1.292099 -2.438952 -2.498115 4 1 0 2.004957 -3.204245 -2.751467 5 1 0 1.604462 -1.448777 -2.774000 6 6 0 -1.008437 -1.794437 -2.160543 7 1 0 -2.048468 -2.070313 -2.152153 8 1 0 -0.835070 -0.765877 -2.417432 9 6 0 0.692358 -1.287078 -0.155534 10 1 0 0.979211 -0.250588 -0.184417 11 6 0 -0.662413 -1.593301 -0.180096 12 1 0 -1.374534 -0.825527 0.067074 13 1 0 -0.975778 -2.582186 0.098853 14 6 0 1.637383 -2.239800 -0.516048 15 1 0 2.677794 -1.965542 -0.523003 16 1 0 1.461374 -3.267575 -0.256437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075871 0.000000 3 C 1.389422 2.121115 0.000000 4 H 2.130475 2.437644 1.076116 0.000000 5 H 2.127133 3.055992 1.074305 1.800715 0.000000 6 C 1.389036 2.120998 2.412845 3.378948 2.706114 7 H 2.129656 2.436379 3.378605 4.251497 3.757246 8 H 2.127437 3.056126 2.707497 3.758054 2.558283 9 C 2.880825 3.577157 2.678468 3.483865 2.777489 10 H 3.574397 4.425848 3.200006 4.045490 2.921051 11 C 2.678273 3.203061 3.147771 4.040044 3.447891 12 H 3.480197 4.045930 4.036616 5.002342 4.163479 13 H 2.780444 2.928057 3.450801 4.170858 4.024368 14 C 2.678043 3.202058 2.021750 2.462187 2.392728 15 H 3.480952 4.045217 2.458727 2.636882 2.546778 16 H 2.780366 2.926939 2.395911 2.554343 3.109120 6 7 8 9 10 6 C 0.000000 7 H 1.076031 0.000000 8 H 1.074236 1.801183 0.000000 9 C 2.677718 3.480240 2.778645 0.000000 10 H 3.199889 4.043541 2.922926 1.075840 0.000000 11 C 2.020485 2.457172 2.391676 1.389166 2.120809 12 H 2.456642 2.632232 2.543098 2.129466 2.435964 13 H 2.393007 2.545527 3.106520 2.127133 3.055908 14 C 3.146915 4.036219 3.449744 1.389504 2.121352 15 H 4.037216 5.000266 4.167526 2.130095 2.437395 16 H 3.449018 4.164873 4.025177 2.126955 3.056122 11 12 13 14 15 11 C 0.000000 12 H 1.075958 0.000000 13 H 1.074199 1.801629 0.000000 14 C 2.412444 3.378142 2.706278 0.000000 15 H 3.378333 4.250787 3.757066 1.075975 0.000000 16 H 2.705457 3.756412 2.556502 1.074569 1.801673 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 1.413473 0.006722 -0.277018 2 1 0 1.807756 0.008156 -1.278036 3 6 0 0.983561 -1.201889 0.256769 4 1 0 1.315660 -2.119959 -0.195872 5 1 0 0.828668 -1.274119 1.317392 6 6 0 0.971232 1.210925 0.255655 7 1 0 1.290370 2.131460 -0.201080 8 1 0 0.817063 1.284137 1.316247 9 6 0 -1.413450 -0.006856 0.277489 10 1 0 -1.803969 -0.009066 1.279947 11 6 0 -0.983400 1.201589 -0.255896 12 1 0 -1.310862 2.118779 0.201504 13 1 0 -0.831520 1.275532 -1.316729 14 6 0 -0.971711 -1.210827 -0.257340 15 1 0 -1.291694 -2.131962 0.197459 16 1 0 -0.819702 -1.280941 -1.318790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905863 4.0296853 2.4696708 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7099908687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_freq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.000197 -0.000347 0.009882 Ang= 1.13 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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. SCF Done: E(RHF) = -231.619318062 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252284 -0.000285168 0.000179082 2 1 -0.000006175 0.000003438 0.000059653 3 6 -0.000049147 0.000276200 -0.000153368 4 1 -0.000062171 -0.000058400 0.000339255 5 1 -0.000030560 0.000033933 0.000097078 6 6 -0.000205601 0.000224396 0.000008043 7 1 0.000007160 0.000004550 -0.000013555 8 1 0.000083289 0.000003368 0.000036125 9 6 0.000163250 -0.000021100 -0.000536350 10 1 0.000040552 0.000020627 0.000021884 11 6 -0.000042164 -0.000012662 0.000134555 12 1 -0.000089921 -0.000044515 0.000037635 13 1 -0.000049289 -0.000053462 -0.000089241 14 6 -0.000090531 -0.000203377 0.000272409 15 1 0.000023478 -0.000018796 -0.000077051 16 1 0.000055547 0.000130969 -0.000316153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536350 RMS 0.000153490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262718 RMS 0.000062517 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06852 0.01166 0.01295 0.01462 0.01556 Eigenvalues --- 0.01657 0.02038 0.02733 0.03506 0.03689 Eigenvalues --- 0.03883 0.04036 0.04813 0.05356 0.05664 Eigenvalues --- 0.06014 0.06039 0.06233 0.06555 0.07203 Eigenvalues --- 0.07981 0.09968 0.10407 0.12531 0.13762 Eigenvalues --- 0.13934 0.15810 0.18423 0.32479 0.34954 Eigenvalues --- 0.35336 0.38912 0.39000 0.39516 0.39705 Eigenvalues --- 0.39801 0.40351 0.40391 0.40532 0.43495 Eigenvalues --- 0.49562 0.52644 Eigenvectors required to have negative eigenvalues: R10 R6 D4 R2 R12 1 0.52480 -0.47208 0.18267 0.15843 -0.15548 D1 R3 R13 D7 D48 1 0.15502 -0.15480 0.15238 0.14308 0.13804 RFO step: Lambda0=8.521658018D-09 Lambda=-6.54968799D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119706 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 0.00000 0.00000 -0.00007 -0.00007 2.03303 R2 2.62563 -0.00007 0.00000 -0.00037 -0.00037 2.62526 R3 2.62490 0.00018 0.00000 0.00021 0.00021 2.62511 R4 2.03356 0.00001 0.00000 -0.00024 -0.00024 2.03332 R5 2.03014 0.00000 0.00000 -0.00015 -0.00015 2.02999 R6 3.82055 -0.00018 0.00000 -0.00022 -0.00022 3.82033 R7 4.82701 -0.00026 0.00000 -0.01172 -0.01172 4.81529 R8 2.03340 -0.00001 0.00000 -0.00010 -0.00010 2.03330 R9 2.03001 0.00001 0.00000 -0.00004 -0.00004 2.02997 R10 3.81816 -0.00013 0.00000 0.00197 0.00197 3.82013 R11 2.03304 0.00003 0.00000 0.00005 0.00005 2.03309 R12 2.62514 0.00015 0.00000 0.00011 0.00011 2.62526 R13 2.62578 -0.00013 0.00000 -0.00043 -0.00043 2.62535 R14 2.03327 0.00004 0.00000 0.00006 0.00006 2.03333 R15 2.02994 0.00004 0.00000 0.00005 0.00005 2.02999 R16 2.03330 0.00002 0.00000 0.00001 0.00001 2.03330 R17 2.03064 -0.00014 0.00000 -0.00049 -0.00049 2.03016 A1 2.06236 0.00004 0.00000 0.00046 0.00046 2.06282 A2 2.06273 0.00001 0.00000 0.00013 0.00013 2.06286 A3 2.10398 -0.00003 0.00000 -0.00057 -0.00057 2.10341 A4 2.07719 -0.00003 0.00000 -0.00013 -0.00013 2.07706 A5 2.07417 0.00002 0.00000 0.00078 0.00078 2.07495 A6 1.77767 0.00001 0.00000 -0.00042 -0.00042 1.77724 A7 1.98494 0.00004 0.00000 0.00167 0.00167 1.98661 A8 1.75965 -0.00007 0.00000 -0.00361 -0.00361 1.75603 A9 1.68234 0.00000 0.00000 -0.00005 -0.00005 1.68230 A10 1.20970 0.00003 0.00000 0.00317 0.00317 1.21287 A11 2.07653 0.00003 0.00000 0.00036 0.00036 2.07689 A12 2.07532 -0.00002 0.00000 -0.00015 -0.00015 2.07517 A13 1.77921 -0.00006 0.00000 -0.00128 -0.00128 1.77793 A14 1.98595 0.00002 0.00000 0.00072 0.00072 1.98667 A15 1.75525 0.00000 0.00000 -0.00026 -0.00026 1.75499 A16 1.68247 0.00003 0.00000 -0.00006 -0.00006 1.68241 A17 2.06227 0.00000 0.00000 0.00028 0.00028 2.06256 A18 2.06266 -0.00003 0.00000 -0.00001 -0.00001 2.06265 A19 2.10313 0.00007 0.00000 0.00031 0.00030 2.10344 A20 1.77858 -0.00007 0.00000 -0.00072 -0.00072 1.77786 A21 1.75469 -0.00001 0.00000 0.00044 0.00044 1.75512 A22 1.68397 0.00000 0.00000 -0.00116 -0.00116 1.68281 A23 2.07613 0.00006 0.00000 0.00071 0.00071 2.07685 A24 2.07468 0.00003 0.00000 0.00049 0.00048 2.07517 A25 1.98687 -0.00004 0.00000 -0.00040 -0.00040 1.98647 A26 1.77803 -0.00007 0.00000 -0.00049 -0.00049 1.77753 A27 1.75576 -0.00003 0.00000 -0.00024 -0.00024 1.75552 A28 1.68571 0.00004 0.00000 -0.00221 -0.00221 1.68351 A29 2.07664 0.00002 0.00000 0.00040 0.00040 2.07704 A30 2.07341 0.00002 0.00000 0.00117 0.00117 2.07458 A31 1.98639 0.00000 0.00000 0.00005 0.00005 1.98644 A32 1.27181 -0.00001 0.00000 0.00221 0.00221 1.27401 D1 0.31819 -0.00004 0.00000 -0.00245 -0.00245 0.31574 D2 2.86943 0.00004 0.00000 0.00232 0.00232 2.87175 D3 -1.59501 0.00005 0.00000 0.00228 0.00228 -1.59273 D4 3.10612 0.00001 0.00000 -0.00237 -0.00237 3.10375 D5 -0.62583 0.00008 0.00000 0.00240 0.00240 -0.62343 D6 1.19292 0.00009 0.00000 0.00236 0.00236 1.19528 D7 -0.31315 0.00001 0.00000 -0.00093 -0.00093 -0.31409 D8 -2.86747 -0.00004 0.00000 -0.00287 -0.00287 -2.87035 D9 1.59544 -0.00002 0.00000 -0.00194 -0.00194 1.59349 D10 -3.10101 -0.00004 0.00000 -0.00108 -0.00108 -3.10209 D11 0.62785 -0.00008 0.00000 -0.00302 -0.00302 0.62484 D12 -1.19242 -0.00007 0.00000 -0.00209 -0.00209 -1.19451 D13 -1.54074 0.00003 0.00000 0.00310 0.00310 -1.53764 D14 2.16256 -0.00004 0.00000 -0.00119 -0.00119 2.16137 D15 0.38243 -0.00001 0.00000 0.00015 0.00015 0.38259 D16 -0.95942 -0.00006 0.00000 -0.00074 -0.00074 -0.96016 D17 -3.10431 -0.00004 0.00000 -0.00091 -0.00091 -3.10521 D18 1.15797 -0.00004 0.00000 -0.00033 -0.00033 1.15765 D19 -3.10622 0.00000 0.00000 0.00091 0.00091 -3.10532 D20 1.03208 0.00001 0.00000 0.00073 0.00073 1.03281 D21 -0.98883 0.00001 0.00000 0.00132 0.00132 -0.98751 D22 1.15762 -0.00003 0.00000 -0.00004 -0.00004 1.15758 D23 -0.98726 -0.00001 0.00000 -0.00021 -0.00021 -0.98748 D24 -3.00817 -0.00001 0.00000 0.00037 0.00037 -3.00780 D25 -0.80619 0.00000 0.00000 -0.00059 -0.00060 -0.80678 D26 0.95746 -0.00002 0.00000 0.00074 0.00074 0.95820 D27 3.10160 0.00002 0.00000 0.00141 0.00141 3.10301 D28 -1.16088 -0.00003 0.00000 0.00078 0.00078 -1.16009 D29 3.10246 -0.00001 0.00000 0.00057 0.00057 3.10304 D30 -1.03659 0.00002 0.00000 0.00125 0.00125 -1.03534 D31 0.98413 -0.00002 0.00000 0.00062 0.00062 0.98474 D32 -1.16123 0.00001 0.00000 0.00125 0.00125 -1.15999 D33 0.98290 0.00005 0.00000 0.00192 0.00192 0.98483 D34 3.00362 0.00001 0.00000 0.00129 0.00129 3.00491 D35 1.59155 -0.00002 0.00000 0.00101 0.00101 1.59256 D36 -0.31578 0.00002 0.00000 0.00066 0.00066 -0.31511 D37 -2.87019 -0.00006 0.00000 -0.00066 -0.00066 -2.87084 D38 -1.19325 -0.00011 0.00000 -0.00080 -0.00080 -1.19405 D39 -3.10057 -0.00007 0.00000 -0.00115 -0.00115 -3.10172 D40 0.62820 -0.00014 0.00000 -0.00247 -0.00247 0.62573 D41 -1.59045 -0.00001 0.00000 -0.00113 -0.00113 -1.59158 D42 0.31803 -0.00008 0.00000 -0.00158 -0.00158 0.31645 D43 2.87001 -0.00001 0.00000 0.00139 0.00139 2.87140 D44 1.19427 0.00009 0.00000 0.00074 0.00074 1.19501 D45 3.10275 0.00001 0.00000 0.00029 0.00029 3.10304 D46 -0.62846 0.00008 0.00000 0.00326 0.00326 -0.62520 D47 0.37012 0.00003 0.00000 0.00056 0.00056 0.37068 D48 2.24539 -0.00003 0.00000 -0.00103 -0.00103 2.24437 D49 -1.45676 0.00004 0.00000 0.00189 0.00189 -1.45487 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.006291 0.001800 NO RMS Displacement 0.001197 0.001200 YES Predicted change in Energy=-3.270388D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062929 -2.745796 -2.521652 2 1 0 -0.349347 -3.782455 -2.494772 3 6 0 1.291655 -2.438366 -2.498339 4 1 0 2.004888 -3.204297 -2.748138 5 1 0 1.603859 -1.448169 -2.774013 6 6 0 -1.008551 -1.794094 -2.161380 7 1 0 -2.048666 -2.069445 -2.152853 8 1 0 -0.833964 -0.765714 -2.418065 9 6 0 0.692432 -1.287173 -0.156161 10 1 0 0.979504 -0.250691 -0.184106 11 6 0 -0.662404 -1.593456 -0.179843 12 1 0 -1.374965 -0.826309 0.068150 13 1 0 -0.975913 -2.582751 0.097590 14 6 0 1.637450 -2.239660 -0.516435 15 1 0 2.677903 -1.965558 -0.523854 16 1 0 1.461556 -3.267836 -0.259409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075835 0.000000 3 C 1.389228 2.121197 0.000000 4 H 2.130114 2.437393 1.075988 0.000000 5 H 2.127370 3.056450 1.074224 1.801521 0.000000 6 C 1.389149 2.121151 2.412380 3.378428 2.705489 7 H 2.129933 2.437006 3.378344 4.251301 3.756696 8 H 2.127428 3.056382 2.706005 3.756956 2.556447 9 C 2.879878 3.575030 2.677707 3.480840 2.776647 10 H 3.574401 4.424747 3.199850 4.043447 2.920855 11 C 2.677933 3.201346 3.147641 4.037994 3.447720 12 H 3.480365 4.044658 4.036887 5.000971 4.163891 13 H 2.778588 2.924417 3.449864 4.167693 4.023506 14 C 2.677378 3.200218 2.021633 2.458868 2.392539 15 H 3.480248 4.043498 2.458418 2.633412 2.546464 16 H 2.777467 2.922507 2.393678 2.548140 3.107197 6 7 8 9 10 6 C 0.000000 7 H 1.075978 0.000000 8 H 1.074213 1.801542 0.000000 9 C 2.677913 3.480280 2.778132 0.000000 10 H 3.200636 4.043965 2.923096 1.075866 0.000000 11 C 2.021525 2.457857 2.392537 1.389226 2.121061 12 H 2.457981 2.632891 2.545117 2.129986 2.436902 13 H 2.392904 2.545344 3.106492 2.127507 3.056389 14 C 3.147331 4.036618 3.449145 1.389276 2.121164 15 H 4.037430 5.000489 4.166638 2.130141 2.437367 16 H 3.448310 4.164485 4.023658 2.127260 3.056339 11 12 13 14 15 11 C 0.000000 12 H 1.075992 0.000000 13 H 1.074226 1.801443 0.000000 14 C 2.412509 3.378452 2.706363 0.000000 15 H 3.378528 4.251364 3.757325 1.075979 0.000000 16 H 2.705750 3.756886 2.556960 1.074312 1.801488 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 1.412857 0.001778 -0.277690 2 1 0 1.805177 0.001917 -1.279442 3 6 0 0.979334 -1.204841 0.257177 4 1 0 1.305099 -2.124092 -0.197362 5 1 0 0.824015 -1.276380 1.317703 6 6 0 0.976048 1.207537 0.256236 7 1 0 1.298137 2.127202 -0.200057 8 1 0 0.821724 1.280066 1.316830 9 6 0 -1.412983 -0.002130 0.277564 10 1 0 -1.804420 -0.003086 1.279694 11 6 0 -0.979455 1.204984 -0.256177 12 1 0 -1.304136 2.123669 0.200286 13 1 0 -0.825751 1.278253 -1.316821 14 6 0 -0.975767 -1.207521 -0.257188 15 1 0 -1.298521 -2.127690 0.197619 16 1 0 -0.821527 -1.278703 -1.317985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905233 4.0306132 2.4703621 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7251421302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_freq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000004 -0.000012 0.001737 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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. SCF Done: E(RHF) = -231.619321898 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041881 0.000025648 0.000025689 2 1 0.000003133 -0.000009291 0.000012457 3 6 0.000018906 0.000031390 0.000122362 4 1 0.000017950 0.000002314 0.000062496 5 1 -0.000013865 -0.000004076 -0.000038312 6 6 -0.000044079 0.000037053 0.000105977 7 1 -0.000014036 0.000024343 -0.000010862 8 1 0.000021745 -0.000001083 -0.000015266 9 6 -0.000017553 0.000004090 -0.000180996 10 1 0.000008070 -0.000002709 0.000017765 11 6 -0.000020537 -0.000019007 -0.000007385 12 1 -0.000013121 -0.000009353 -0.000003093 13 1 0.000030013 -0.000022240 -0.000021007 14 6 -0.000028053 -0.000097271 0.000039991 15 1 0.000006414 0.000005724 -0.000042791 16 1 0.000003133 0.000034467 -0.000067026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180996 RMS 0.000045085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104722 RMS 0.000023009 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06841 0.00999 0.01300 0.01455 0.01543 Eigenvalues --- 0.01733 0.02001 0.02722 0.03482 0.03731 Eigenvalues --- 0.03834 0.03988 0.04731 0.05332 0.05670 Eigenvalues --- 0.06003 0.06035 0.06236 0.06570 0.07194 Eigenvalues --- 0.07951 0.09815 0.10001 0.12531 0.13758 Eigenvalues --- 0.13933 0.15224 0.18522 0.32250 0.34949 Eigenvalues --- 0.35348 0.38913 0.39000 0.39516 0.39705 Eigenvalues --- 0.39801 0.40351 0.40390 0.40528 0.43491 Eigenvalues --- 0.49561 0.52636 Eigenvectors required to have negative eigenvalues: R10 R6 D4 R2 D1 1 0.52312 -0.47332 0.18377 0.15774 0.15514 R12 R3 R13 D7 R7 1 -0.15462 -0.15360 0.15138 0.14277 -0.13810 RFO step: Lambda0=1.000873787D-09 Lambda=-1.00247957D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059282 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 0.00001 0.00000 0.00003 0.00003 2.03306 R2 2.62526 -0.00001 0.00000 -0.00001 -0.00001 2.62525 R3 2.62511 0.00003 0.00000 0.00019 0.00019 2.62530 R4 2.03332 0.00002 0.00000 0.00003 0.00003 2.03335 R5 2.02999 0.00000 0.00000 0.00001 0.00001 2.03000 R6 3.82033 -0.00010 0.00000 -0.00196 -0.00196 3.81838 R7 4.81529 -0.00007 0.00000 -0.00450 -0.00450 4.81079 R8 2.03330 0.00001 0.00000 0.00001 0.00001 2.03331 R9 2.02997 0.00001 0.00000 0.00004 0.00004 2.03001 R10 3.82013 -0.00010 0.00000 -0.00142 -0.00142 3.81871 R11 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R12 2.62526 -0.00001 0.00000 0.00005 0.00005 2.62531 R13 2.62535 -0.00002 0.00000 -0.00003 -0.00003 2.62532 R14 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R15 2.02999 0.00001 0.00000 0.00002 0.00002 2.03001 R16 2.03330 0.00001 0.00000 0.00003 0.00003 2.03334 R17 2.03016 -0.00004 0.00000 -0.00010 -0.00010 2.03006 A1 2.06282 -0.00001 0.00000 0.00001 0.00001 2.06282 A2 2.06286 -0.00001 0.00000 -0.00003 -0.00003 2.06283 A3 2.10341 0.00003 0.00000 -0.00024 -0.00024 2.10316 A4 2.07706 0.00002 0.00000 0.00020 0.00020 2.07726 A5 2.07495 -0.00002 0.00000 -0.00031 -0.00031 2.07464 A6 1.77724 -0.00001 0.00000 0.00029 0.00029 1.77753 A7 1.98661 -0.00001 0.00000 -0.00004 -0.00004 1.98657 A8 1.75603 -0.00001 0.00000 -0.00105 -0.00105 1.75498 A9 1.68230 0.00003 0.00000 0.00102 0.00102 1.68331 A10 1.21287 0.00000 0.00000 0.00080 0.00080 1.21367 A11 2.07689 0.00002 0.00000 0.00021 0.00021 2.07711 A12 2.07517 -0.00001 0.00000 -0.00044 -0.00044 2.07473 A13 1.77793 -0.00004 0.00000 -0.00019 -0.00019 1.77774 A14 1.98667 -0.00001 0.00000 -0.00010 -0.00010 1.98658 A15 1.75499 0.00001 0.00000 0.00015 0.00015 1.75514 A16 1.68241 0.00003 0.00000 0.00062 0.00062 1.68303 A17 2.06256 0.00000 0.00000 0.00029 0.00029 2.06285 A18 2.06265 0.00000 0.00000 0.00014 0.00014 2.06279 A19 2.10344 0.00002 0.00000 -0.00026 -0.00026 2.10317 A20 1.77786 -0.00001 0.00000 -0.00005 -0.00005 1.77781 A21 1.75512 -0.00002 0.00000 0.00015 0.00015 1.75527 A22 1.68281 0.00002 0.00000 0.00027 0.00027 1.68308 A23 2.07685 0.00002 0.00000 0.00025 0.00025 2.07710 A24 2.07517 -0.00001 0.00000 -0.00052 -0.00052 2.07465 A25 1.98647 0.00001 0.00000 0.00006 0.00006 1.98652 A26 1.77753 -0.00003 0.00000 -0.00007 -0.00007 1.77747 A27 1.75552 -0.00002 0.00000 -0.00047 -0.00047 1.75506 A28 1.68351 0.00003 0.00000 -0.00038 -0.00038 1.68313 A29 2.07704 0.00001 0.00000 0.00000 0.00000 2.07705 A30 2.07458 0.00000 0.00000 0.00030 0.00030 2.07488 A31 1.98644 0.00000 0.00000 0.00020 0.00020 1.98664 A32 1.27401 -0.00002 0.00000 0.00031 0.00031 1.27432 D1 0.31574 0.00000 0.00000 -0.00022 -0.00022 0.31552 D2 2.87175 -0.00001 0.00000 -0.00050 -0.00050 2.87125 D3 -1.59273 0.00001 0.00000 0.00079 0.00079 -1.59194 D4 3.10375 0.00001 0.00000 -0.00106 -0.00106 3.10269 D5 -0.62343 -0.00001 0.00000 -0.00134 -0.00134 -0.62476 D6 1.19528 0.00002 0.00000 -0.00005 -0.00005 1.19524 D7 -0.31409 0.00000 0.00000 -0.00096 -0.00096 -0.31504 D8 -2.87035 0.00000 0.00000 -0.00034 -0.00034 -2.87069 D9 1.59349 -0.00001 0.00000 -0.00081 -0.00081 1.59268 D10 -3.10209 -0.00001 0.00000 -0.00013 -0.00013 -3.10221 D11 0.62484 -0.00001 0.00000 0.00049 0.00049 0.62532 D12 -1.19451 -0.00001 0.00000 0.00002 0.00002 -1.19449 D13 -1.53764 0.00001 0.00000 0.00047 0.00047 -1.53717 D14 2.16137 0.00003 0.00000 0.00082 0.00082 2.16220 D15 0.38259 0.00000 0.00000 0.00020 0.00020 0.38279 D16 -0.96016 0.00001 0.00000 -0.00007 -0.00007 -0.96023 D17 -3.10521 0.00001 0.00000 0.00013 0.00013 -3.10509 D18 1.15765 0.00000 0.00000 0.00012 0.00012 1.15776 D19 -3.10532 -0.00001 0.00000 0.00000 0.00000 -3.10531 D20 1.03281 0.00000 0.00000 0.00020 0.00020 1.03301 D21 -0.98751 -0.00001 0.00000 0.00019 0.00019 -0.98732 D22 1.15758 0.00000 0.00000 0.00000 0.00000 1.15758 D23 -0.98748 0.00000 0.00000 0.00020 0.00020 -0.98728 D24 -3.00780 0.00000 0.00000 0.00019 0.00019 -3.00761 D25 -0.80678 0.00000 0.00000 -0.00015 -0.00015 -0.80694 D26 0.95820 -0.00001 0.00000 0.00049 0.00049 0.95869 D27 3.10301 0.00000 0.00000 0.00081 0.00081 3.10382 D28 -1.16009 0.00000 0.00000 0.00097 0.00097 -1.15912 D29 3.10304 0.00000 0.00000 0.00071 0.00071 3.10375 D30 -1.03534 0.00001 0.00000 0.00102 0.00102 -1.03431 D31 0.98474 0.00002 0.00000 0.00119 0.00119 0.98593 D32 -1.15999 0.00001 0.00000 0.00081 0.00081 -1.15918 D33 0.98483 0.00001 0.00000 0.00112 0.00112 0.98594 D34 3.00491 0.00002 0.00000 0.00128 0.00128 3.00619 D35 1.59256 -0.00002 0.00000 0.00013 0.00013 1.59269 D36 -0.31511 0.00001 0.00000 -0.00013 -0.00013 -0.31524 D37 -2.87084 -0.00001 0.00000 0.00024 0.00024 -2.87061 D38 -1.19405 -0.00005 0.00000 -0.00042 -0.00042 -1.19447 D39 -3.10172 -0.00003 0.00000 -0.00068 -0.00068 -3.10240 D40 0.62573 -0.00004 0.00000 -0.00031 -0.00031 0.62542 D41 -1.59158 0.00000 0.00000 -0.00045 -0.00045 -1.59203 D42 0.31645 -0.00004 0.00000 -0.00106 -0.00106 0.31539 D43 2.87140 -0.00001 0.00000 -0.00006 -0.00006 2.87134 D44 1.19501 0.00004 0.00000 0.00013 0.00013 1.19514 D45 3.10304 0.00000 0.00000 -0.00048 -0.00048 3.10255 D46 -0.62520 0.00002 0.00000 0.00051 0.00051 -0.62468 D47 0.37068 0.00001 0.00000 0.00036 0.00036 0.37104 D48 2.24437 0.00000 0.00000 0.00014 0.00014 2.24451 D49 -1.45487 0.00002 0.00000 0.00102 0.00102 -1.45385 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003246 0.001800 NO RMS Displacement 0.000593 0.001200 YES Predicted change in Energy=-5.007317D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062965 -2.745687 -2.521356 2 1 0 -0.349410 -3.782338 -2.493885 3 6 0 1.291606 -2.438250 -2.497677 4 1 0 2.005121 -3.204282 -2.746420 5 1 0 1.603660 -1.448292 -2.774399 6 6 0 -1.008501 -1.793747 -2.161103 7 1 0 -2.048750 -2.068621 -2.152827 8 1 0 -0.833447 -0.765539 -2.418246 9 6 0 0.692329 -1.287140 -0.156580 10 1 0 0.979455 -0.250676 -0.184101 11 6 0 -0.662464 -1.593728 -0.180251 12 1 0 -1.375367 -0.827062 0.068220 13 1 0 -0.975209 -2.583300 0.097096 14 6 0 1.637285 -2.239689 -0.516795 15 1 0 2.677726 -1.965491 -0.524749 16 1 0 1.461441 -3.267927 -0.260207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389223 2.121207 0.000000 4 H 2.130244 2.437568 1.076002 0.000000 5 H 2.127182 3.056295 1.074230 1.801514 0.000000 6 C 1.389248 2.121235 2.412294 3.378479 2.705339 7 H 2.130159 2.437397 3.378391 4.251582 3.756496 8 H 2.127266 3.056319 2.705572 3.756678 2.555873 9 C 2.879235 3.574105 2.676738 3.479386 2.776594 10 H 3.574140 4.424208 3.199305 4.042432 2.921226 11 C 2.677159 3.200143 3.146756 4.036721 3.447619 12 H 3.479860 4.043591 4.036397 5.000107 4.164254 13 H 2.777562 2.922756 3.448527 4.165762 4.022971 14 C 2.676779 3.199313 2.020598 2.457025 2.392534 15 H 3.479444 4.042521 2.457086 2.631126 2.545984 16 H 2.776570 2.921150 2.392380 2.545760 3.106841 6 7 8 9 10 6 C 0.000000 7 H 1.075984 0.000000 8 H 1.074234 1.801508 0.000000 9 C 2.677235 3.479831 2.777624 0.000000 10 H 3.200246 4.043616 2.922859 1.075852 0.000000 11 C 2.020773 2.457308 2.392436 1.389252 2.121250 12 H 2.457428 2.632102 2.545580 2.130158 2.437432 13 H 2.392482 2.545494 3.106654 2.127219 3.056291 14 C 3.146871 4.036424 3.448645 1.389261 2.121226 15 H 4.036759 5.000084 4.165759 2.130143 2.437366 16 H 3.447786 4.164347 4.023132 2.127390 3.056453 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074236 1.801480 0.000000 14 C 2.412338 3.378436 2.705560 0.000000 15 H 3.378425 4.251493 3.756635 1.075995 0.000000 16 H 2.705608 3.756750 2.556099 1.074259 1.801575 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 1.412577 -0.000665 -0.277680 2 1 0 1.804397 -0.001158 -1.279641 3 6 0 0.976578 -1.206425 0.257098 4 1 0 1.299749 -2.126419 -0.197822 5 1 0 0.822167 -1.277703 1.317780 6 6 0 0.977786 1.205868 0.256405 7 1 0 1.301607 2.125162 -0.199425 8 1 0 0.823920 1.278170 1.317101 9 6 0 -1.412594 0.000372 0.277662 10 1 0 -1.804461 0.000160 1.279608 11 6 0 -0.976839 1.206573 -0.256396 12 1 0 -1.300116 2.126115 0.199320 13 1 0 -0.822971 1.278700 -1.317107 14 6 0 -0.977498 -1.205765 -0.257101 15 1 0 -1.301428 -2.125377 0.198034 16 1 0 -0.822934 -1.277400 -1.317766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907865 4.0330823 2.4714397 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7542108492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_freq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000021 0.000882 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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. SCF Done: E(RHF) = -231.619322405 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037327 -0.000026281 0.000023722 2 1 -0.000000062 -0.000003274 0.000007464 3 6 0.000043519 -0.000001251 0.000018653 4 1 -0.000018349 0.000003382 -0.000014802 5 1 0.000017346 0.000005810 0.000006440 6 6 0.000011621 0.000013908 0.000016470 7 1 -0.000003544 0.000002456 -0.000011986 8 1 0.000000555 0.000008210 0.000011136 9 6 -0.000017180 0.000004543 -0.000022326 10 1 0.000001144 -0.000001096 -0.000005790 11 6 0.000004643 -0.000022991 0.000012053 12 1 -0.000002235 0.000002411 0.000000310 13 1 -0.000010829 -0.000007385 -0.000018134 14 6 0.000006877 0.000012120 -0.000044467 15 1 -0.000000469 -0.000011600 0.000015890 16 1 0.000004289 0.000021038 0.000005365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044467 RMS 0.000015785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036226 RMS 0.000008805 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06833 0.00817 0.01305 0.01479 0.01578 Eigenvalues --- 0.01751 0.02108 0.02755 0.03488 0.03794 Eigenvalues --- 0.03824 0.03985 0.04710 0.05332 0.05668 Eigenvalues --- 0.06008 0.06040 0.06235 0.06614 0.07256 Eigenvalues --- 0.07940 0.09620 0.09994 0.12537 0.13761 Eigenvalues --- 0.13930 0.15090 0.18548 0.32244 0.34942 Eigenvalues --- 0.35355 0.38913 0.39000 0.39516 0.39705 Eigenvalues --- 0.39801 0.40351 0.40389 0.40528 0.43480 Eigenvalues --- 0.49562 0.52637 Eigenvectors required to have negative eigenvalues: R10 R6 D4 R2 R12 1 -0.52046 0.47745 -0.18119 -0.15790 0.15473 D1 R3 R7 R13 D7 1 -0.15343 0.15313 0.15155 -0.15110 -0.14022 RFO step: Lambda0=2.197899945D-09 Lambda=-1.06569481D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025520 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62525 0.00004 0.00000 0.00004 0.00004 2.62530 R3 2.62530 0.00001 0.00000 0.00007 0.00007 2.62537 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03000 0.00001 0.00000 0.00001 0.00001 2.03001 R6 3.81838 -0.00003 0.00000 -0.00039 -0.00039 3.81798 R7 4.81079 0.00000 0.00000 -0.00048 -0.00048 4.81031 R8 2.03331 0.00000 0.00000 0.00001 0.00001 2.03333 R9 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R10 3.81871 -0.00003 0.00000 -0.00053 -0.00053 3.81818 R11 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R12 2.62531 0.00001 0.00000 0.00007 0.00007 2.62538 R13 2.62532 0.00000 0.00000 -0.00003 -0.00003 2.62529 R14 2.03332 0.00000 0.00000 0.00002 0.00002 2.03333 R15 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R16 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R17 2.03006 -0.00002 0.00000 -0.00006 -0.00006 2.02999 A1 2.06282 0.00000 0.00000 -0.00001 -0.00001 2.06281 A2 2.06283 0.00000 0.00000 -0.00002 -0.00002 2.06281 A3 2.10316 0.00000 0.00000 -0.00001 -0.00001 2.10315 A4 2.07726 0.00000 0.00000 -0.00019 -0.00019 2.07707 A5 2.07464 0.00001 0.00000 0.00021 0.00021 2.07485 A6 1.77753 -0.00001 0.00000 0.00003 0.00003 1.77757 A7 1.98657 0.00000 0.00000 0.00000 0.00000 1.98657 A8 1.75498 0.00001 0.00000 0.00007 0.00007 1.75506 A9 1.68331 -0.00001 0.00000 -0.00014 -0.00014 1.68317 A10 1.21367 -0.00001 0.00000 0.00006 0.00006 1.21373 A11 2.07711 0.00000 0.00000 -0.00008 -0.00008 2.07703 A12 2.07473 0.00001 0.00000 0.00005 0.00005 2.07479 A13 1.77774 0.00000 0.00000 -0.00004 -0.00004 1.77770 A14 1.98658 0.00000 0.00000 -0.00007 -0.00007 1.98651 A15 1.75514 0.00000 0.00000 0.00021 0.00021 1.75534 A16 1.68303 0.00000 0.00000 0.00001 0.00001 1.68304 A17 2.06285 0.00000 0.00000 -0.00003 -0.00003 2.06282 A18 2.06279 0.00000 0.00000 0.00002 0.00002 2.06281 A19 2.10317 0.00000 0.00000 -0.00001 -0.00001 2.10316 A20 1.77781 -0.00001 0.00000 -0.00010 -0.00010 1.77771 A21 1.75527 0.00000 0.00000 0.00009 0.00009 1.75536 A22 1.68308 -0.00001 0.00000 -0.00004 -0.00004 1.68304 A23 2.07710 0.00000 0.00000 -0.00006 -0.00006 2.07704 A24 2.07465 0.00001 0.00000 0.00017 0.00017 2.07482 A25 1.98652 0.00000 0.00000 -0.00007 -0.00007 1.98645 A26 1.77747 0.00000 0.00000 0.00013 0.00013 1.77760 A27 1.75506 0.00000 0.00000 0.00018 0.00018 1.75524 A28 1.68313 0.00000 0.00000 0.00004 0.00004 1.68317 A29 2.07705 0.00001 0.00000 0.00004 0.00004 2.07708 A30 2.07488 -0.00001 0.00000 -0.00014 -0.00014 2.07474 A31 1.98664 0.00000 0.00000 -0.00010 -0.00010 1.98654 A32 1.27432 0.00000 0.00000 0.00010 0.00010 1.27442 D1 0.31552 0.00000 0.00000 -0.00005 -0.00005 0.31547 D2 2.87125 0.00000 0.00000 -0.00001 -0.00001 2.87124 D3 -1.59194 -0.00001 0.00000 -0.00008 -0.00008 -1.59202 D4 3.10269 0.00001 0.00000 -0.00017 -0.00017 3.10252 D5 -0.62476 0.00001 0.00000 -0.00013 -0.00013 -0.62489 D6 1.19524 0.00000 0.00000 -0.00020 -0.00020 1.19503 D7 -0.31504 -0.00001 0.00000 -0.00050 -0.00050 -0.31554 D8 -2.87069 -0.00001 0.00000 -0.00031 -0.00031 -2.87100 D9 1.59268 0.00000 0.00000 -0.00031 -0.00031 1.59237 D10 -3.10221 -0.00001 0.00000 -0.00038 -0.00038 -3.10259 D11 0.62532 -0.00001 0.00000 -0.00019 -0.00019 0.62514 D12 -1.19449 -0.00001 0.00000 -0.00019 -0.00019 -1.19469 D13 -1.53717 0.00000 0.00000 -0.00011 -0.00011 -1.53728 D14 2.16220 0.00000 0.00000 -0.00022 -0.00022 2.16198 D15 0.38279 0.00000 0.00000 -0.00010 -0.00010 0.38269 D16 -0.96023 0.00001 0.00000 0.00037 0.00037 -0.95986 D17 -3.10509 0.00000 0.00000 0.00021 0.00021 -3.10488 D18 1.15776 0.00000 0.00000 0.00026 0.00026 1.15803 D19 -3.10531 0.00001 0.00000 0.00053 0.00053 -3.10478 D20 1.03301 0.00000 0.00000 0.00038 0.00038 1.03339 D21 -0.98732 0.00000 0.00000 0.00043 0.00043 -0.98689 D22 1.15758 0.00002 0.00000 0.00055 0.00055 1.15813 D23 -0.98728 0.00000 0.00000 0.00040 0.00040 -0.98688 D24 -3.00761 0.00000 0.00000 0.00045 0.00045 -3.00716 D25 -0.80694 0.00001 0.00000 0.00037 0.00037 -0.80656 D26 0.95869 0.00001 0.00000 0.00038 0.00038 0.95907 D27 3.10382 0.00000 0.00000 0.00031 0.00031 3.10413 D28 -1.15912 0.00000 0.00000 0.00024 0.00024 -1.15888 D29 3.10375 0.00001 0.00000 0.00035 0.00035 3.10410 D30 -1.03431 0.00000 0.00000 0.00029 0.00029 -1.03403 D31 0.98593 0.00000 0.00000 0.00022 0.00022 0.98615 D32 -1.15918 0.00001 0.00000 0.00033 0.00033 -1.15885 D33 0.98594 0.00000 0.00000 0.00027 0.00027 0.98621 D34 3.00619 -0.00001 0.00000 0.00020 0.00020 3.00639 D35 1.59269 0.00000 0.00000 -0.00021 -0.00021 1.59248 D36 -0.31524 0.00000 0.00000 -0.00022 -0.00022 -0.31547 D37 -2.87061 -0.00001 0.00000 -0.00026 -0.00026 -2.87086 D38 -1.19447 -0.00001 0.00000 -0.00014 -0.00014 -1.19462 D39 -3.10240 0.00000 0.00000 -0.00016 -0.00016 -3.10256 D40 0.62542 -0.00002 0.00000 -0.00019 -0.00019 0.62523 D41 -1.59203 0.00000 0.00000 -0.00010 -0.00010 -1.59212 D42 0.31539 0.00001 0.00000 0.00023 0.00023 0.31562 D43 2.87134 -0.00001 0.00000 -0.00018 -0.00018 2.87116 D44 1.19514 0.00000 0.00000 -0.00017 -0.00017 1.19497 D45 3.10255 0.00001 0.00000 0.00016 0.00016 3.10272 D46 -0.62468 0.00000 0.00000 -0.00025 -0.00025 -0.62493 D47 0.37104 0.00000 0.00000 -0.00009 -0.00009 0.37095 D48 2.24451 0.00000 0.00000 0.00005 0.00005 2.24455 D49 -1.45385 -0.00001 0.00000 -0.00029 -0.00029 -1.45415 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000729 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-5.218602D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0206 -DE/DX = 0.0 ! ! R7 R(4,16) 2.5458 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,11) 2.0208 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R13 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R14 R(11,12) 1.076 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,15) 1.076 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.191 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1915 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5023 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0181 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8681 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8451 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8219 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.553 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4468 -DE/DX = 0.0 ! ! A10 A(3,4,16) 69.5381 -DE/DX = 0.0 ! ! A11 A(1,6,7) 119.0094 -DE/DX = 0.0 ! ! A12 A(1,6,8) 118.8735 -DE/DX = 0.0 ! ! A13 A(1,6,11) 101.8569 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8225 -DE/DX = 0.0 ! ! A15 A(7,6,11) 100.5619 -DE/DX = 0.0 ! ! A16 A(8,6,11) 96.4306 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1923 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.1893 -DE/DX = 0.0 ! ! A19 A(11,9,14) 120.503 -DE/DX = 0.0 ! ! A20 A(6,11,9) 101.8611 -DE/DX = 0.0 ! ! A21 A(6,11,12) 100.5698 -DE/DX = 0.0 ! ! A22 A(6,11,13) 96.4333 -DE/DX = 0.0 ! ! A23 A(9,11,12) 119.0089 -DE/DX = 0.0 ! ! A24 A(9,11,13) 118.8687 -DE/DX = 0.0 ! ! A25 A(12,11,13) 113.8194 -DE/DX = 0.0 ! ! A26 A(3,14,9) 101.8414 -DE/DX = 0.0 ! ! A27 A(3,14,15) 100.5573 -DE/DX = 0.0 ! ! A28 A(3,14,16) 96.436 -DE/DX = 0.0 ! ! A29 A(9,14,15) 119.006 -DE/DX = 0.0 ! ! A30 A(9,14,16) 118.8821 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.826 -DE/DX = 0.0 ! ! A32 A(4,16,14) 73.0132 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0779 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5105 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2113 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7711 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.7963 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4819 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0506 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4784 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2536 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7437 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8285 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4395 -DE/DX = 0.0 ! ! D13 D(1,3,4,16) -88.0734 -DE/DX = 0.0 ! ! D14 D(5,3,4,16) 123.8849 -DE/DX = 0.0 ! ! D15 D(14,3,4,16) 21.9324 -DE/DX = 0.0 ! ! D16 D(1,3,14,9) -55.0168 -DE/DX = 0.0 ! ! D17 D(1,3,14,15) -177.9085 -DE/DX = 0.0 ! ! D18 D(1,3,14,16) 66.335 -DE/DX = 0.0 ! ! D19 D(4,3,14,9) -177.9213 -DE/DX = 0.0 ! ! D20 D(4,3,14,15) 59.1871 -DE/DX = 0.0 ! ! D21 D(4,3,14,16) -56.5694 -DE/DX = 0.0 ! ! D22 D(5,3,14,9) 66.3246 -DE/DX = 0.0 ! ! D23 D(5,3,14,15) -56.567 -DE/DX = 0.0 ! ! D24 D(5,3,14,16) -172.3235 -DE/DX = 0.0 ! ! D25 D(3,4,16,14) -46.234 -DE/DX = 0.0 ! ! D26 D(1,6,11,9) 54.9291 -DE/DX = 0.0 ! ! D27 D(1,6,11,12) 177.8356 -DE/DX = 0.0 ! ! D28 D(1,6,11,13) -66.4129 -DE/DX = 0.0 ! ! D29 D(7,6,11,9) 177.8317 -DE/DX = 0.0 ! ! D30 D(7,6,11,12) -59.2619 -DE/DX = 0.0 ! ! D31 D(7,6,11,13) 56.4897 -DE/DX = 0.0 ! ! D32 D(8,6,11,9) -66.416 -DE/DX = 0.0 ! ! D33 D(8,6,11,12) 56.4904 -DE/DX = 0.0 ! ! D34 D(8,6,11,13) 172.242 -DE/DX = 0.0 ! ! D35 D(10,9,11,6) 91.2542 -DE/DX = 0.0 ! ! D36 D(10,9,11,12) -18.0621 -DE/DX = 0.0 ! ! D37 D(10,9,11,13) -164.4736 -DE/DX = 0.0 ! ! D38 D(14,9,11,6) -68.4381 -DE/DX = 0.0 ! ! D39 D(14,9,11,12) -177.7545 -DE/DX = 0.0 ! ! D40 D(14,9,11,13) 35.834 -DE/DX = 0.0 ! ! D41 D(10,9,14,3) -91.2166 -DE/DX = 0.0 ! ! D42 D(10,9,14,15) 18.0704 -DE/DX = 0.0 ! ! D43 D(10,9,14,16) 164.5155 -DE/DX = 0.0 ! ! D44 D(11,9,14,3) 68.4763 -DE/DX = 0.0 ! ! D45 D(11,9,14,15) 177.7633 -DE/DX = 0.0 ! ! D46 D(11,9,14,16) -35.7916 -DE/DX = 0.0 ! ! D47 D(3,14,16,4) 21.2593 -DE/DX = 0.0 ! ! D48 D(9,14,16,4) 128.6007 -DE/DX = 0.0 ! ! D49 D(15,14,16,4) -83.2995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062965 -2.745687 -2.521356 2 1 0 -0.349410 -3.782338 -2.493885 3 6 0 1.291606 -2.438250 -2.497677 4 1 0 2.005121 -3.204282 -2.746420 5 1 0 1.603660 -1.448292 -2.774399 6 6 0 -1.008501 -1.793747 -2.161103 7 1 0 -2.048750 -2.068621 -2.152827 8 1 0 -0.833447 -0.765539 -2.418246 9 6 0 0.692329 -1.287140 -0.156580 10 1 0 0.979455 -0.250676 -0.184101 11 6 0 -0.662464 -1.593728 -0.180251 12 1 0 -1.375367 -0.827062 0.068220 13 1 0 -0.975209 -2.583300 0.097096 14 6 0 1.637285 -2.239689 -0.516795 15 1 0 2.677726 -1.965491 -0.524749 16 1 0 1.461441 -3.267927 -0.260207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389223 2.121207 0.000000 4 H 2.130244 2.437568 1.076002 0.000000 5 H 2.127182 3.056295 1.074230 1.801514 0.000000 6 C 1.389248 2.121235 2.412294 3.378479 2.705339 7 H 2.130159 2.437397 3.378391 4.251582 3.756496 8 H 2.127266 3.056319 2.705572 3.756678 2.555873 9 C 2.879235 3.574105 2.676738 3.479386 2.776594 10 H 3.574140 4.424208 3.199305 4.042432 2.921226 11 C 2.677159 3.200143 3.146756 4.036721 3.447619 12 H 3.479860 4.043591 4.036397 5.000107 4.164254 13 H 2.777562 2.922756 3.448527 4.165762 4.022971 14 C 2.676779 3.199313 2.020598 2.457025 2.392534 15 H 3.479444 4.042521 2.457086 2.631126 2.545984 16 H 2.776570 2.921150 2.392380 2.545760 3.106841 6 7 8 9 10 6 C 0.000000 7 H 1.075984 0.000000 8 H 1.074234 1.801508 0.000000 9 C 2.677235 3.479831 2.777624 0.000000 10 H 3.200246 4.043616 2.922859 1.075852 0.000000 11 C 2.020773 2.457308 2.392436 1.389252 2.121250 12 H 2.457428 2.632102 2.545580 2.130158 2.437432 13 H 2.392482 2.545494 3.106654 2.127219 3.056291 14 C 3.146871 4.036424 3.448645 1.389261 2.121226 15 H 4.036759 5.000084 4.165759 2.130143 2.437366 16 H 3.447786 4.164347 4.023132 2.127390 3.056453 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074236 1.801480 0.000000 14 C 2.412338 3.378436 2.705560 0.000000 15 H 3.378425 4.251493 3.756635 1.075995 0.000000 16 H 2.705608 3.756750 2.556099 1.074259 1.801575 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 1.412577 -0.000665 -0.277680 2 1 0 1.804397 -0.001158 -1.279641 3 6 0 0.976578 -1.206425 0.257098 4 1 0 1.299749 -2.126419 -0.197822 5 1 0 0.822167 -1.277703 1.317780 6 6 0 0.977786 1.205868 0.256405 7 1 0 1.301607 2.125162 -0.199425 8 1 0 0.823920 1.278170 1.317101 9 6 0 -1.412594 0.000372 0.277662 10 1 0 -1.804461 0.000160 1.279608 11 6 0 -0.976839 1.206573 -0.256396 12 1 0 -1.300116 2.126115 0.199320 13 1 0 -0.822971 1.278700 -1.317107 14 6 0 -0.977498 -1.205765 -0.257101 15 1 0 -1.301428 -2.125377 0.198034 16 1 0 -0.822934 -1.277400 -1.317766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907865 4.0330823 2.4714397 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03227 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65470 -0.63084 -0.60682 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50753 -0.50300 Alpha occ. eigenvalues -- -0.47899 -0.33706 -0.28109 Alpha virt. eigenvalues -- 0.14418 0.20670 0.28002 0.28798 0.30972 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34107 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38457 0.38824 0.41868 0.53031 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57357 0.88003 0.88841 0.89367 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06960 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12132 1.14689 1.20026 Alpha virt. eigenvalues -- 1.26118 1.28953 1.29577 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40628 1.41955 1.43378 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61266 1.62742 1.67683 Alpha virt. eigenvalues -- 1.77719 1.95826 2.00050 2.28245 2.30797 Alpha virt. eigenvalues -- 2.75409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303702 0.407687 0.438417 -0.044467 -0.049752 0.438488 2 H 0.407687 0.468729 -0.042379 -0.002377 0.002275 -0.042370 3 C 0.438417 -0.042379 5.373123 0.387643 0.397084 -0.112859 4 H -0.044467 -0.002377 0.387643 0.471735 -0.024070 0.003385 5 H -0.049752 0.002275 0.397084 -0.024070 0.474394 0.000556 6 C 0.438488 -0.042370 -0.112859 0.003385 0.000556 5.372930 7 H -0.044488 -0.002379 0.003386 -0.000062 -0.000042 0.387647 8 H -0.049741 0.002274 0.000555 -0.000042 0.001856 0.397083 9 C -0.052618 0.000010 -0.055804 0.001083 -0.006387 -0.055729 10 H 0.000010 0.000004 0.000214 -0.000016 0.000398 0.000219 11 C -0.055743 0.000219 -0.018460 0.000187 0.000461 0.093320 12 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010541 13 H -0.006377 0.000396 0.000460 -0.000011 -0.000005 -0.020981 14 C -0.055800 0.000214 0.093359 -0.010563 -0.020984 -0.018455 15 H 0.001083 -0.000016 -0.010556 -0.000292 -0.000561 0.000187 16 H -0.006388 0.000398 -0.020996 -0.000562 0.000958 0.000461 7 8 9 10 11 12 1 C -0.044488 -0.049741 -0.052618 0.000010 -0.055743 0.001082 2 H -0.002379 0.002274 0.000010 0.000004 0.000219 -0.000016 3 C 0.003386 0.000555 -0.055804 0.000214 -0.018460 0.000187 4 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 0.000000 5 H -0.000042 0.001856 -0.006387 0.000398 0.000461 -0.000011 6 C 0.387647 0.397083 -0.055729 0.000219 0.093320 -0.010541 7 H 0.471775 -0.024077 0.001082 -0.000016 -0.010545 -0.000291 8 H -0.024077 0.474387 -0.006376 0.000396 -0.020982 -0.000563 9 C 0.001082 -0.006376 5.303674 0.407690 0.438466 -0.044485 10 H -0.000016 0.000396 0.407690 0.468725 -0.042371 -0.002379 11 C -0.010545 -0.020982 0.438466 -0.042371 5.372973 0.387646 12 H -0.000291 -0.000563 -0.044485 -0.002379 0.387646 0.471786 13 H -0.000563 0.000957 -0.049748 0.002275 0.397084 -0.024081 14 C 0.000187 0.000460 0.438433 -0.042380 -0.112847 0.003386 15 H 0.000000 -0.000011 -0.044488 -0.002377 0.003386 -0.000062 16 H -0.000011 -0.000005 -0.049717 0.002274 0.000558 -0.000042 13 14 15 16 1 C -0.006377 -0.055800 0.001083 -0.006388 2 H 0.000396 0.000214 -0.000016 0.000398 3 C 0.000460 0.093359 -0.010556 -0.020996 4 H -0.000011 -0.010563 -0.000292 -0.000562 5 H -0.000005 -0.020984 -0.000561 0.000958 6 C -0.020981 -0.018455 0.000187 0.000461 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000957 0.000460 -0.000011 -0.000005 9 C -0.049748 0.438433 -0.044488 -0.049717 10 H 0.002275 -0.042380 -0.002377 0.002274 11 C 0.397084 -0.112847 0.003386 0.000558 12 H -0.024081 0.003386 -0.000062 -0.000042 13 H 0.474407 0.000553 -0.000042 0.001855 14 C 0.000553 5.373093 0.387640 0.397079 15 H -0.000042 0.387640 0.471749 -0.024065 16 H 0.001855 0.397079 -0.024065 0.474365 Mulliken charges: 1 1 C -0.225094 2 H 0.207332 3 C -0.433374 4 H 0.218429 5 H 0.223828 6 C -0.433341 7 H 0.218396 8 H 0.223829 9 C -0.225084 10 H 0.207336 11 C -0.433353 12 H 0.218385 13 H 0.223822 14 C -0.433375 15 H 0.218427 16 H 0.223838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017762 3 C 0.008883 6 C 0.008883 9 C -0.017748 11 C 0.008854 14 C 0.008890 Electronic spatial extent (au): = 569.9196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3748 YY= -35.6419 ZZ= -36.8761 XY= 0.0032 XZ= -2.0251 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3223 ZZ= 2.0882 XY= 0.0032 XZ= -2.0251 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0045 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0007 XXZ= 0.0011 XZZ= 0.0003 YZZ= 0.0017 YYZ= -0.0004 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7046 YYYY= -308.2114 ZZZZ= -86.4957 XXXY= 0.0218 XXXZ= -13.2389 YYYX= 0.0048 YYYZ= 0.0041 ZZZX= -2.6529 ZZZY= 0.0021 XXYY= -111.4948 XXZZ= -73.4698 YYZZ= -68.8234 XXYZ= 0.0006 YYXZ= -4.0264 ZZXY= 0.0010 N-N= 2.317542108492D+02 E-N=-1.001849194088D+03 KE= 2.312266308290D+02 1\1\GINC-DYN1209-119\FTS\RHF\3-21G\C6H10\PAH111\21-Oct-2013\0\\# opt=( calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\Chair_TS_optfreq\\ 0,1\C,-0.062964625,-2.7456872941,-2.5213557572\H,-0.3494098204,-3.7823 376236,-2.493885142\C,1.2916062305,-2.4382502045,-2.4976770986\H,2.005 1208075,-3.204281728,-2.7464201164\H,1.6036602467,-1.4482921689,-2.774 3989444\C,-1.0085013194,-1.7937472464,-2.1611034856\H,-2.0487500184,-2 .0686207656,-2.1528267178\H,-0.8334469317,-0.7655392634,-2.4182464247\ C,0.6923287179,-1.2871403468,-0.1565795126\H,0.9794549447,-0.250676245 2,-0.1841009629\C,-0.6624644788,-1.5937276023,-0.1802514655\H,-1.37536 72029,-0.8270622699,0.0682200933\H,-0.9752088885,-2.5832996991,0.09709 64647\C,1.6372848528,-2.2396892242,-0.5167946883\H,2.6777255647,-1.965 4909554,-0.5247489514\H,1.4614410303,-3.2679274425,-0.2602070907\\Vers ion=EM64M-G09RevD.01\State=1-A\HF=-231.6193224\RMSD=2.839e-09\RMSF=1.5 78e-05\Dipole=0.0002962,-0.0000642,-0.0000431\Quadrupole=2.2305157,1.8 983026,-4.1288183,-0.2552395,-1.1473191,-0.6471624\PG=C01 [X(C6H10)]\\ @ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 1 minutes 10.6 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 16:51:35 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; Structure from the checkpoint file: "chair_opt_freq2.chk" ---------------- Chair_TS_optfreq ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.062964625,-2.7456872941,-2.5213557572 H,0,-0.3494098204,-3.7823376236,-2.493885142 C,0,1.2916062305,-2.4382502045,-2.4976770986 H,0,2.0051208075,-3.204281728,-2.7464201164 H,0,1.6036602467,-1.4482921689,-2.7743989444 C,0,-1.0085013194,-1.7937472464,-2.1611034856 H,0,-2.0487500184,-2.0686207656,-2.1528267178 H,0,-0.8334469317,-0.7655392634,-2.4182464247 C,0,0.6923287179,-1.2871403468,-0.1565795126 H,0,0.9794549447,-0.2506762452,-0.1841009629 C,0,-0.6624644788,-1.5937276023,-0.1802514655 H,0,-1.3753672029,-0.8270622699,0.0682200933 H,0,-0.9752088885,-2.5832996991,0.0970964647 C,0,1.6372848528,-2.2396892242,-0.5167946883 H,0,2.6777255647,-1.9654909554,-0.5247489514 H,0,1.4614410303,-3.2679274425,-0.2602070907 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0206 calculate D2E/DX2 analytically ! ! R7 R(4,16) 2.5458 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.0208 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.191 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1915 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5023 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0181 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8681 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8451 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8219 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.553 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4468 calculate D2E/DX2 analytically ! ! A10 A(3,4,16) 69.5381 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 119.0094 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 118.8735 calculate D2E/DX2 analytically ! ! A13 A(1,6,11) 101.8569 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8225 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 100.5619 calculate D2E/DX2 analytically ! ! A16 A(8,6,11) 96.4306 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 118.1923 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 118.1893 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 120.503 calculate D2E/DX2 analytically ! ! A20 A(6,11,9) 101.8611 calculate D2E/DX2 analytically ! ! A21 A(6,11,12) 100.5698 calculate D2E/DX2 analytically ! ! A22 A(6,11,13) 96.4333 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 119.0089 calculate D2E/DX2 analytically ! ! A24 A(9,11,13) 118.8687 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 113.8194 calculate D2E/DX2 analytically ! ! A26 A(3,14,9) 101.8414 calculate D2E/DX2 analytically ! ! A27 A(3,14,15) 100.5573 calculate D2E/DX2 analytically ! ! A28 A(3,14,16) 96.436 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 119.006 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 118.8821 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.826 calculate D2E/DX2 analytically ! ! A32 A(4,16,14) 73.0132 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0779 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5105 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2113 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7711 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.7963 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.4819 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.0506 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.4784 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2536 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.7437 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 35.8285 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -68.4395 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,16) -88.0734 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,16) 123.8849 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,16) 21.9324 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,9) -55.0168 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,15) -177.9085 calculate D2E/DX2 analytically ! ! D18 D(1,3,14,16) 66.335 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,9) -177.9213 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,15) 59.1871 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,16) -56.5694 calculate D2E/DX2 analytically ! ! D22 D(5,3,14,9) 66.3246 calculate D2E/DX2 analytically ! ! D23 D(5,3,14,15) -56.567 calculate D2E/DX2 analytically ! ! D24 D(5,3,14,16) -172.3235 calculate D2E/DX2 analytically ! ! D25 D(3,4,16,14) -46.234 calculate D2E/DX2 analytically ! ! D26 D(1,6,11,9) 54.9291 calculate D2E/DX2 analytically ! ! D27 D(1,6,11,12) 177.8356 calculate D2E/DX2 analytically ! ! D28 D(1,6,11,13) -66.4129 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,9) 177.8317 calculate D2E/DX2 analytically ! ! D30 D(7,6,11,12) -59.2619 calculate D2E/DX2 analytically ! ! D31 D(7,6,11,13) 56.4897 calculate D2E/DX2 analytically ! ! D32 D(8,6,11,9) -66.416 calculate D2E/DX2 analytically ! ! D33 D(8,6,11,12) 56.4904 calculate D2E/DX2 analytically ! ! D34 D(8,6,11,13) 172.242 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,6) 91.2542 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,12) -18.0621 calculate D2E/DX2 analytically ! ! D37 D(10,9,11,13) -164.4736 calculate D2E/DX2 analytically ! ! D38 D(14,9,11,6) -68.4381 calculate D2E/DX2 analytically ! ! D39 D(14,9,11,12) -177.7545 calculate D2E/DX2 analytically ! ! D40 D(14,9,11,13) 35.834 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,3) -91.2166 calculate D2E/DX2 analytically ! ! D42 D(10,9,14,15) 18.0704 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,16) 164.5155 calculate D2E/DX2 analytically ! ! D44 D(11,9,14,3) 68.4763 calculate D2E/DX2 analytically ! ! D45 D(11,9,14,15) 177.7633 calculate D2E/DX2 analytically ! ! D46 D(11,9,14,16) -35.7916 calculate D2E/DX2 analytically ! ! D47 D(3,14,16,4) 21.2593 calculate D2E/DX2 analytically ! ! D48 D(9,14,16,4) 128.6007 calculate D2E/DX2 analytically ! ! D49 D(15,14,16,4) -83.2995 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 -0.062965 -2.745687 -2.521356 2 1 0 -0.349410 -3.782338 -2.493885 3 6 0 1.291606 -2.438250 -2.497677 4 1 0 2.005121 -3.204282 -2.746420 5 1 0 1.603660 -1.448292 -2.774399 6 6 0 -1.008501 -1.793747 -2.161103 7 1 0 -2.048750 -2.068621 -2.152827 8 1 0 -0.833447 -0.765539 -2.418246 9 6 0 0.692329 -1.287140 -0.156580 10 1 0 0.979455 -0.250676 -0.184101 11 6 0 -0.662464 -1.593728 -0.180251 12 1 0 -1.375367 -0.827062 0.068220 13 1 0 -0.975209 -2.583300 0.097096 14 6 0 1.637285 -2.239689 -0.516795 15 1 0 2.677726 -1.965491 -0.524749 16 1 0 1.461441 -3.267927 -0.260207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389223 2.121207 0.000000 4 H 2.130244 2.437568 1.076002 0.000000 5 H 2.127182 3.056295 1.074230 1.801514 0.000000 6 C 1.389248 2.121235 2.412294 3.378479 2.705339 7 H 2.130159 2.437397 3.378391 4.251582 3.756496 8 H 2.127266 3.056319 2.705572 3.756678 2.555873 9 C 2.879235 3.574105 2.676738 3.479386 2.776594 10 H 3.574140 4.424208 3.199305 4.042432 2.921226 11 C 2.677159 3.200143 3.146756 4.036721 3.447619 12 H 3.479860 4.043591 4.036397 5.000107 4.164254 13 H 2.777562 2.922756 3.448527 4.165762 4.022971 14 C 2.676779 3.199313 2.020598 2.457025 2.392534 15 H 3.479444 4.042521 2.457086 2.631126 2.545984 16 H 2.776570 2.921150 2.392380 2.545760 3.106841 6 7 8 9 10 6 C 0.000000 7 H 1.075984 0.000000 8 H 1.074234 1.801508 0.000000 9 C 2.677235 3.479831 2.777624 0.000000 10 H 3.200246 4.043616 2.922859 1.075852 0.000000 11 C 2.020773 2.457308 2.392436 1.389252 2.121250 12 H 2.457428 2.632102 2.545580 2.130158 2.437432 13 H 2.392482 2.545494 3.106654 2.127219 3.056291 14 C 3.146871 4.036424 3.448645 1.389261 2.121226 15 H 4.036759 5.000084 4.165759 2.130143 2.437366 16 H 3.447786 4.164347 4.023132 2.127390 3.056453 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074236 1.801480 0.000000 14 C 2.412338 3.378436 2.705560 0.000000 15 H 3.378425 4.251493 3.756635 1.075995 0.000000 16 H 2.705608 3.756750 2.556099 1.074259 1.801575 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 1.412577 -0.000665 -0.277680 2 1 0 1.804397 -0.001158 -1.279641 3 6 0 0.976578 -1.206425 0.257098 4 1 0 1.299749 -2.126419 -0.197822 5 1 0 0.822167 -1.277703 1.317780 6 6 0 0.977786 1.205868 0.256405 7 1 0 1.301607 2.125162 -0.199425 8 1 0 0.823920 1.278170 1.317101 9 6 0 -1.412594 0.000372 0.277662 10 1 0 -1.804461 0.000160 1.279608 11 6 0 -0.976839 1.206573 -0.256396 12 1 0 -1.300116 2.126115 0.199320 13 1 0 -0.822971 1.278700 -1.317107 14 6 0 -0.977498 -1.205765 -0.257101 15 1 0 -1.301428 -2.125377 0.198034 16 1 0 -0.822934 -1.277400 -1.317766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907865 4.0330823 2.4714397 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7542108492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chair_opt_freq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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. SCF Done: E(RHF) = -231.619322405 A.U. after 1 cycles NFock= 1 Conv=0.98D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.76D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.50D-10 5.54D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.84D-11 1.79D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.01D-12 4.42D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.38D-14 7.47D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03227 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65470 -0.63084 -0.60682 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50753 -0.50300 Alpha occ. eigenvalues -- -0.47899 -0.33706 -0.28109 Alpha virt. eigenvalues -- 0.14418 0.20670 0.28002 0.28798 0.30972 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34107 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38457 0.38824 0.41868 0.53031 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57357 0.88003 0.88841 0.89367 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06960 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12132 1.14689 1.20026 Alpha virt. eigenvalues -- 1.26118 1.28953 1.29577 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40628 1.41955 1.43378 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61266 1.62742 1.67683 Alpha virt. eigenvalues -- 1.77719 1.95826 2.00050 2.28245 2.30797 Alpha virt. eigenvalues -- 2.75409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303701 0.407687 0.438417 -0.044467 -0.049752 0.438488 2 H 0.407687 0.468729 -0.042379 -0.002377 0.002275 -0.042370 3 C 0.438417 -0.042379 5.373123 0.387643 0.397084 -0.112859 4 H -0.044467 -0.002377 0.387643 0.471735 -0.024070 0.003385 5 H -0.049752 0.002275 0.397084 -0.024070 0.474394 0.000556 6 C 0.438488 -0.042370 -0.112859 0.003385 0.000556 5.372930 7 H -0.044488 -0.002379 0.003386 -0.000062 -0.000042 0.387647 8 H -0.049741 0.002274 0.000555 -0.000042 0.001856 0.397083 9 C -0.052618 0.000010 -0.055804 0.001083 -0.006387 -0.055729 10 H 0.000010 0.000004 0.000214 -0.000016 0.000398 0.000219 11 C -0.055743 0.000219 -0.018460 0.000187 0.000461 0.093320 12 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010541 13 H -0.006377 0.000396 0.000460 -0.000011 -0.000005 -0.020981 14 C -0.055800 0.000214 0.093359 -0.010563 -0.020984 -0.018455 15 H 0.001083 -0.000016 -0.010556 -0.000292 -0.000561 0.000187 16 H -0.006388 0.000398 -0.020996 -0.000562 0.000958 0.000461 7 8 9 10 11 12 1 C -0.044488 -0.049741 -0.052618 0.000010 -0.055743 0.001082 2 H -0.002379 0.002274 0.000010 0.000004 0.000219 -0.000016 3 C 0.003386 0.000555 -0.055804 0.000214 -0.018460 0.000187 4 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 0.000000 5 H -0.000042 0.001856 -0.006387 0.000398 0.000461 -0.000011 6 C 0.387647 0.397083 -0.055729 0.000219 0.093320 -0.010541 7 H 0.471775 -0.024077 0.001082 -0.000016 -0.010545 -0.000291 8 H -0.024077 0.474387 -0.006376 0.000396 -0.020982 -0.000563 9 C 0.001082 -0.006376 5.303674 0.407690 0.438466 -0.044485 10 H -0.000016 0.000396 0.407690 0.468725 -0.042371 -0.002379 11 C -0.010545 -0.020982 0.438466 -0.042371 5.372973 0.387646 12 H -0.000291 -0.000563 -0.044485 -0.002379 0.387646 0.471786 13 H -0.000563 0.000957 -0.049748 0.002275 0.397084 -0.024081 14 C 0.000187 0.000460 0.438433 -0.042380 -0.112847 0.003386 15 H 0.000000 -0.000011 -0.044488 -0.002377 0.003386 -0.000062 16 H -0.000011 -0.000005 -0.049717 0.002274 0.000558 -0.000042 13 14 15 16 1 C -0.006377 -0.055800 0.001083 -0.006388 2 H 0.000396 0.000214 -0.000016 0.000398 3 C 0.000460 0.093359 -0.010556 -0.020996 4 H -0.000011 -0.010563 -0.000292 -0.000562 5 H -0.000005 -0.020984 -0.000561 0.000958 6 C -0.020981 -0.018455 0.000187 0.000461 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000957 0.000460 -0.000011 -0.000005 9 C -0.049748 0.438433 -0.044488 -0.049717 10 H 0.002275 -0.042380 -0.002377 0.002274 11 C 0.397084 -0.112847 0.003386 0.000558 12 H -0.024081 0.003386 -0.000062 -0.000042 13 H 0.474407 0.000553 -0.000042 0.001855 14 C 0.000553 5.373093 0.387640 0.397079 15 H -0.000042 0.387640 0.471749 -0.024065 16 H 0.001855 0.397079 -0.024065 0.474365 Mulliken charges: 1 1 C -0.225094 2 H 0.207332 3 C -0.433374 4 H 0.218429 5 H 0.223828 6 C -0.433341 7 H 0.218396 8 H 0.223829 9 C -0.225084 10 H 0.207336 11 C -0.433353 12 H 0.218385 13 H 0.223822 14 C -0.433375 15 H 0.218427 16 H 0.223838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017762 3 C 0.008883 6 C 0.008883 9 C -0.017748 11 C 0.008854 14 C 0.008890 APT charges: 1 1 C -0.212381 2 H 0.027441 3 C 0.084180 4 H 0.018022 5 H -0.009725 6 C 0.084187 7 H 0.017986 8 H -0.009704 9 C -0.212366 10 H 0.027443 11 C 0.084176 12 H 0.017977 13 H -0.009723 14 C 0.084175 15 H 0.018012 16 H -0.009699 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184939 3 C 0.092477 6 C 0.092468 9 C -0.184923 11 C 0.092430 14 C 0.092487 Electronic spatial extent (au): = 569.9196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3748 YY= -35.6419 ZZ= -36.8761 XY= 0.0032 XZ= -2.0251 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3223 ZZ= 2.0882 XY= 0.0032 XZ= -2.0251 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0045 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0007 XXZ= 0.0011 XZZ= 0.0003 YZZ= 0.0017 YYZ= -0.0004 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7046 YYYY= -308.2114 ZZZZ= -86.4957 XXXY= 0.0218 XXXZ= -13.2389 YYYX= 0.0048 YYYZ= 0.0041 ZZZX= -2.6529 ZZZY= 0.0021 XXYY= -111.4948 XXZZ= -73.4698 YYZZ= -68.8234 XXYZ= 0.0006 YYXZ= -4.0264 ZZXY= 0.0010 N-N= 2.317542108492D+02 E-N=-1.001849194013D+03 KE= 2.312266308039D+02 Exact polarizability: 64.162 0.003 70.943 -5.798 0.003 49.765 Approx polarizability: 63.865 0.003 69.196 -7.395 0.004 45.877 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 --- -817.8676 -2.9701 -0.0012 -0.0010 -0.0005 2.0414 Low frequencies --- 3.6816 209.5010 395.8650 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0398909 2.5560488 0.4526170 Diagonal vibrational hyperpolarizability: -0.0019311 0.0000585 -0.0002401 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 -- -817.8676 209.5010 395.8650 Red. masses -- 9.8850 2.2191 6.7658 Frc consts -- 3.8958 0.0574 0.6247 IR Inten -- 5.8448 1.5751 0.0000 Raman Activ -- 0.0000 0.0000 16.9372 Depolar (P) -- 0.5940 0.3594 0.3831 Depolar (U) -- 0.7453 0.5287 0.5539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 13 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 14 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 15 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 16 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.1595 422.0233 497.0708 Red. masses -- 4.3754 1.9982 1.8039 Frc consts -- 0.4529 0.2097 0.2626 IR Inten -- 0.0008 6.3590 0.0000 Raman Activ -- 17.2267 0.0021 3.8820 Depolar (P) -- 0.7500 0.7498 0.5426 Depolar (U) -- 0.8571 0.8570 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 -0.01 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 5 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 6 6 0.20 0.17 0.04 -0.04 0.05 -0.06 0.00 0.09 -0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.26 0.22 0.05 -0.18 0.24 -0.09 0.02 0.36 -0.08 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 -0.01 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.26 -0.22 0.05 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0203 574.6856 876.1948 Red. masses -- 1.5776 2.6371 1.6024 Frc consts -- 0.2592 0.5131 0.7248 IR Inten -- 1.2904 0.0000 171.3045 Raman Activ -- 0.0000 36.1958 0.0154 Depolar (P) -- 0.7471 0.7495 0.7224 Depolar (U) -- 0.8552 0.8568 0.8388 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.14 0.00 0.01 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.31 0.00 -0.17 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.35 -0.03 -0.11 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.13 -0.03 0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.35 0.03 -0.11 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.35 0.00 -0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.03 0.01 12 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.38 -0.03 -0.12 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.15 -0.04 0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.03 0.01 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.37 0.03 -0.12 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.15 0.03 0.03 10 11 12 A A A Frequencies -- 876.6581 905.2025 909.6064 Red. masses -- 1.3915 1.1815 1.1447 Frc consts -- 0.6301 0.5704 0.5580 IR Inten -- 0.2688 30.1686 0.0019 Raman Activ -- 9.7414 0.0001 0.7394 Depolar (P) -- 0.7224 0.7458 0.7500 Depolar (U) -- 0.8388 0.8544 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.43 0.00 0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 4 1 0.32 -0.02 0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 5 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 6 6 0.01 0.04 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 0.32 0.02 0.16 0.42 -0.02 0.17 0.21 0.11 0.26 8 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 9 6 0.10 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.40 0.00 -0.15 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.03 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 12 1 -0.29 0.02 -0.15 -0.42 -0.02 -0.17 0.20 -0.11 0.25 13 1 0.13 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 14 6 -0.01 -0.03 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 15 1 -0.29 -0.02 -0.15 0.42 -0.02 0.17 -0.21 -0.11 -0.25 16 1 0.13 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.1001 1087.2254 1097.1572 Red. masses -- 1.2972 1.9464 1.2732 Frc consts -- 0.7938 1.3556 0.9030 IR Inten -- 3.4968 0.0000 38.4588 Raman Activ -- 0.0000 36.3432 0.0000 Depolar (P) -- 0.3976 0.1281 0.4373 Depolar (U) -- 0.5690 0.2272 0.6085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 4 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 5 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.24 -0.08 0.05 6 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 7 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 8 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 13 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 15 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 16 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.24 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4156 1135.3704 1137.2235 Red. masses -- 1.0525 1.7025 1.0261 Frc consts -- 0.7605 1.2931 0.7819 IR Inten -- 0.0002 4.2873 2.7730 Raman Activ -- 3.5562 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.3549 Depolar (U) -- 0.8571 0.8571 0.5238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 4 1 0.26 0.16 -0.10 0.32 0.27 -0.10 0.23 0.12 -0.06 5 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 6 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 7 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 8 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 12 1 -0.26 -0.16 0.10 0.31 0.27 -0.10 0.24 0.12 -0.06 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 15 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.9101 1221.8869 1247.2710 Red. masses -- 1.2572 1.1709 1.2331 Frc consts -- 1.0052 1.0300 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9621 12.5728 7.7167 Depolar (P) -- 0.6642 0.0860 0.7500 Depolar (U) -- 0.7982 0.1583 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 5 1 -0.16 0.00 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 8 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 13 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 16 1 0.16 0.00 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.0543 1367.8754 1391.5817 Red. masses -- 1.3423 1.4595 1.8723 Frc consts -- 1.2697 1.6090 2.1362 IR Inten -- 6.1975 2.9372 0.0000 Raman Activ -- 0.0001 0.0000 23.8728 Depolar (P) -- 0.7077 0.6486 0.2106 Depolar (U) -- 0.8288 0.7869 0.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 13 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 0.40 -0.08 0.07 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9120 1414.4341 1575.2399 Red. masses -- 1.3653 1.9621 1.4006 Frc consts -- 1.6036 2.3128 2.0476 IR Inten -- 0.0000 1.1739 4.9145 Raman Activ -- 26.1138 0.0001 0.0000 Depolar (P) -- 0.7500 0.4855 0.6623 Depolar (U) -- 0.8571 0.6537 0.7969 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9536 1677.7134 1679.4497 Red. masses -- 1.2440 1.4324 1.2232 Frc consts -- 1.8903 2.3755 2.0328 IR Inten -- 0.0000 0.1983 11.5182 Raman Activ -- 18.3208 0.0000 0.0001 Depolar (P) -- 0.7500 0.6609 0.7489 Depolar (U) -- 0.8571 0.7958 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 5 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 7 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 8 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.32 0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 12 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 13 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 14 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 15 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.32 0.05 31 32 33 A A A Frequencies -- 1680.6949 1732.0397 3299.1921 Red. masses -- 1.2186 2.5176 1.0604 Frc consts -- 2.0281 4.4500 6.8005 IR Inten -- 0.0001 0.0000 18.7984 Raman Activ -- 18.7509 3.3433 0.5388 Depolar (P) -- 0.7470 0.7500 0.7460 Depolar (U) -- 0.8552 0.8571 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 0.26 3 6 0.01 0.06 -0.03 0.02 0.12 -0.03 -0.01 0.03 -0.01 4 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.12 -0.35 -0.18 5 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.29 6 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 0.00 -0.03 -0.01 7 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.10 0.28 -0.15 8 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.22 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 12 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.10 -0.29 -0.15 13 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.22 14 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 -0.01 -0.03 -0.01 15 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.12 0.35 -0.18 16 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.05 0.01 0.29 34 35 36 A A A Frequencies -- 3299.6902 3303.9938 3306.0493 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8395 6.8074 IR Inten -- 0.2085 0.0228 42.1280 Raman Activ -- 48.1170 148.9063 0.0737 Depolar (P) -- 0.7500 0.2690 0.3531 Depolar (U) -- 0.8571 0.4240 0.5219 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 2 1 0.01 0.00 -0.03 0.14 0.00 -0.36 0.00 0.00 0.01 3 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 4 1 0.10 -0.28 -0.15 -0.11 0.30 0.16 -0.11 0.31 0.16 5 1 -0.05 -0.01 0.29 0.04 0.01 -0.24 0.05 0.01 -0.33 6 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 7 1 -0.12 -0.35 0.18 -0.10 -0.29 0.15 0.11 0.32 -0.17 8 1 0.06 -0.01 -0.34 0.04 -0.01 -0.22 -0.06 0.02 0.34 9 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 10 1 0.01 0.00 -0.03 -0.14 0.00 0.36 0.00 0.00 -0.01 11 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 12 1 -0.12 0.35 0.19 0.10 -0.29 -0.15 -0.11 0.32 0.17 13 1 0.06 0.01 -0.35 -0.04 -0.01 0.22 0.06 0.02 -0.34 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.10 0.29 -0.15 0.10 0.30 -0.15 0.11 0.30 -0.16 16 1 -0.05 0.01 0.29 -0.04 0.01 0.24 -0.05 0.01 0.33 37 38 39 A A A Frequencies -- 3316.8845 3319.4672 3372.5156 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0349 7.4694 IR Inten -- 26.5869 0.0034 6.2419 Raman Activ -- 0.0352 320.1283 0.0111 Depolar (P) -- 0.1587 0.1413 0.6723 Depolar (U) -- 0.2739 0.2477 0.8040 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 -0.23 0.00 0.57 -0.21 0.00 0.53 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 5 1 0.04 0.01 -0.21 0.04 0.01 -0.26 0.06 0.03 -0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 8 1 0.04 -0.01 -0.21 0.04 -0.02 -0.27 -0.06 0.03 0.36 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.51 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 13 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 0.06 0.03 -0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.30 0.14 16 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 -0.06 0.03 0.37 40 41 42 A A A Frequencies -- 3378.1455 3378.5042 3383.0238 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4889 7.4996 IR Inten -- 0.0030 0.0052 43.2850 Raman Activ -- 124.7120 93.2972 0.0197 Depolar (P) -- 0.6439 0.7496 0.7385 Depolar (U) -- 0.7834 0.8569 0.8496 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 -0.16 0.00 0.00 0.01 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 0.01 -0.02 -0.05 0.01 -0.02 -0.04 4 1 0.09 -0.26 -0.13 -0.10 0.30 0.14 -0.09 0.27 0.13 5 1 0.05 0.03 -0.32 -0.06 -0.03 0.40 -0.06 -0.03 0.36 6 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 7 1 0.10 0.30 -0.14 0.09 0.26 -0.12 -0.09 -0.27 0.13 8 1 0.06 -0.03 -0.37 0.05 -0.02 -0.35 -0.06 0.03 0.37 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 0.16 0.00 0.00 -0.01 -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 1 -0.09 0.27 0.13 0.10 -0.29 -0.14 -0.09 0.27 0.13 13 1 -0.06 -0.03 0.33 0.06 0.03 -0.39 -0.06 -0.03 0.37 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.10 -0.30 0.14 -0.09 -0.26 0.13 -0.09 -0.26 0.13 16 1 -0.06 0.03 0.37 -0.05 0.02 0.36 -0.06 0.03 0.36 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 393.12244 447.48435 730.23881 X 0.99990 0.00021 -0.01382 Y -0.00021 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19356 0.11861 Rotational constants (GHZ): 4.59079 4.03308 2.47144 1 imaginary frequencies ignored. Zero-point vibrational energy 400706.9 (Joules/Mol) 95.77125 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 569.56 603.08 607.20 715.17 (Kelvin) 759.70 826.84 1260.65 1261.31 1302.38 1308.72 1466.26 1564.27 1578.56 1593.32 1633.54 1636.21 1676.04 1758.02 1794.54 1823.01 1968.07 2002.17 2031.42 2035.05 2266.42 2310.61 2413.85 2416.35 2418.14 2492.02 4746.80 4747.51 4753.70 4756.66 4772.25 4775.97 4852.29 4860.39 4860.91 4867.41 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.888 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.815158D-57 -57.088758 -131.451724 Total V=0 0.129411D+14 13.111970 30.191426 Vib (Bot) 0.217376D-69 -69.662787 -160.404496 Vib (Bot) 1 0.948234D+00 -0.023084 -0.053154 Vib (Bot) 2 0.451604D+00 -0.345242 -0.794950 Vib (Bot) 3 0.419177D+00 -0.377602 -0.869461 Vib (Bot) 4 0.415421D+00 -0.381511 -0.878462 Vib (Bot) 5 0.331502D+00 -0.479514 -1.104122 Vib (Bot) 6 0.303442D+00 -0.517924 -1.192564 Vib (Bot) 7 0.266567D+00 -0.574193 -1.322129 Vib (V=0) 0.345097D+01 0.537941 1.238654 Vib (V=0) 1 0.157198D+01 0.196448 0.452338 Vib (V=0) 2 0.117376D+01 0.069578 0.160208 Vib (V=0) 3 0.115246D+01 0.061627 0.141902 Vib (V=0) 4 0.115006D+01 0.060720 0.139812 Vib (V=0) 5 0.109991D+01 0.041358 0.095230 Vib (V=0) 6 0.108487D+01 0.035379 0.081464 Vib (V=0) 7 0.106662D+01 0.028010 0.064495 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128301D+06 5.108232 11.762138 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037326 -0.000026284 0.000023726 2 1 -0.000000061 -0.000003269 0.000007463 3 6 0.000043514 -0.000001253 0.000018648 4 1 -0.000018348 0.000003383 -0.000014802 5 1 0.000017347 0.000005810 0.000006441 6 6 0.000011623 0.000013904 0.000016468 7 1 -0.000003544 0.000002457 -0.000011986 8 1 0.000000554 0.000008212 0.000011138 9 6 -0.000017179 0.000004539 -0.000022323 10 1 0.000001145 -0.000001092 -0.000005790 11 6 0.000004638 -0.000022991 0.000012050 12 1 -0.000002235 0.000002412 0.000000311 13 1 -0.000010827 -0.000007386 -0.000018133 14 6 0.000006880 0.000012117 -0.000044469 15 1 -0.000000469 -0.000011599 0.000015891 16 1 0.000004289 0.000021039 0.000005367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044469 RMS 0.000015784 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036225 RMS 0.000008804 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06643 0.00487 0.00969 0.01364 0.01529 Eigenvalues --- 0.01631 0.01941 0.02810 0.03250 0.03817 Eigenvalues --- 0.04013 0.04483 0.05121 0.05397 0.05762 Eigenvalues --- 0.06039 0.06383 0.06674 0.06697 0.06906 Eigenvalues --- 0.07767 0.08387 0.09584 0.10761 0.13891 Eigenvalues --- 0.14551 0.16478 0.17227 0.34244 0.35469 Eigenvalues --- 0.36408 0.38783 0.38929 0.39146 0.39197 Eigenvalues --- 0.39336 0.39602 0.39689 0.39818 0.46077 Eigenvalues --- 0.51428 0.54370 Eigenvectors required to have negative eigenvalues: R10 R6 D48 R12 R3 1 0.55474 -0.46875 0.16279 -0.14530 -0.14504 R13 R2 R7 D4 D1 1 0.14155 0.14080 -0.13937 0.13873 0.12282 Angle between quadratic step and forces= 63.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045685 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62525 0.00004 0.00000 0.00009 0.00009 2.62534 R3 2.62530 0.00001 0.00000 0.00004 0.00004 2.62534 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R6 3.81838 -0.00003 0.00000 -0.00031 -0.00031 3.81806 R7 4.81079 0.00000 0.00000 -0.00018 -0.00018 4.81060 R8 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R9 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R10 3.81871 -0.00003 0.00000 -0.00065 -0.00065 3.81806 R11 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R12 2.62531 0.00001 0.00000 0.00003 0.00003 2.62534 R13 2.62532 0.00000 0.00000 0.00001 0.00001 2.62534 R14 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R15 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R16 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R17 2.03006 -0.00002 0.00000 -0.00003 -0.00003 2.03002 A1 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A2 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A3 2.10316 0.00000 0.00000 -0.00002 -0.00002 2.10314 A4 2.07726 0.00000 0.00000 -0.00018 -0.00018 2.07707 A5 2.07464 0.00001 0.00000 0.00010 0.00010 2.07474 A6 1.77753 -0.00001 0.00000 0.00009 0.00009 1.77762 A7 1.98657 0.00000 0.00000 -0.00005 -0.00005 1.98651 A8 1.75498 0.00001 0.00000 0.00030 0.00030 1.75528 A9 1.68331 -0.00001 0.00000 -0.00015 -0.00015 1.68316 A10 1.21367 -0.00001 0.00000 -0.00004 -0.00004 1.21363 A11 2.07711 0.00000 0.00000 -0.00003 -0.00003 2.07707 A12 2.07473 0.00001 0.00000 0.00001 0.00001 2.07474 A13 1.77774 0.00000 0.00000 -0.00012 -0.00012 1.77762 A14 1.98658 0.00000 0.00000 -0.00006 -0.00006 1.98651 A15 1.75514 0.00000 0.00000 0.00015 0.00015 1.75528 A16 1.68303 0.00000 0.00000 0.00013 0.00013 1.68316 A17 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A18 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A19 2.10317 0.00000 0.00000 -0.00003 -0.00003 2.10314 A20 1.77781 -0.00001 0.00000 -0.00019 -0.00019 1.77762 A21 1.75527 0.00000 0.00000 0.00001 0.00001 1.75528 A22 1.68308 -0.00001 0.00000 0.00008 0.00008 1.68316 A23 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07707 A24 2.07465 0.00001 0.00000 0.00009 0.00009 2.07474 A25 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A26 1.77747 0.00000 0.00000 0.00016 0.00016 1.77762 A27 1.75506 0.00000 0.00000 0.00023 0.00023 1.75528 A28 1.68313 0.00000 0.00000 0.00003 0.00003 1.68316 A29 2.07705 0.00001 0.00000 0.00003 0.00003 2.07707 A30 2.07488 -0.00001 0.00000 -0.00014 -0.00014 2.07474 A31 1.98664 0.00000 0.00000 -0.00013 -0.00013 1.98651 A32 1.27432 0.00000 0.00000 0.00019 0.00019 1.27451 D1 0.31552 0.00000 0.00000 0.00005 0.00005 0.31556 D2 2.87125 0.00000 0.00000 -0.00022 -0.00022 2.87103 D3 -1.59194 -0.00001 0.00000 -0.00031 -0.00031 -1.59224 D4 3.10269 0.00001 0.00000 -0.00001 -0.00001 3.10268 D5 -0.62476 0.00001 0.00000 -0.00027 -0.00027 -0.62503 D6 1.19524 0.00000 0.00000 -0.00036 -0.00036 1.19487 D7 -0.31504 -0.00001 0.00000 -0.00052 -0.00052 -0.31556 D8 -2.87069 -0.00001 0.00000 -0.00034 -0.00034 -2.87103 D9 1.59268 0.00000 0.00000 -0.00043 -0.00043 1.59224 D10 -3.10221 -0.00001 0.00000 -0.00047 -0.00047 -3.10268 D11 0.62532 -0.00001 0.00000 -0.00029 -0.00029 0.62503 D12 -1.19449 -0.00001 0.00000 -0.00038 -0.00038 -1.19487 D13 -1.53717 0.00000 0.00000 -0.00041 -0.00041 -1.53758 D14 2.16220 0.00000 0.00000 -0.00021 -0.00021 2.16199 D15 0.38279 0.00000 0.00000 -0.00017 -0.00017 0.38262 D16 -0.96023 0.00001 0.00000 0.00073 0.00073 -0.95950 D17 -3.10509 0.00000 0.00000 0.00055 0.00055 -3.10453 D18 1.15776 0.00000 0.00000 0.00063 0.00063 1.15839 D19 -3.10531 0.00001 0.00000 0.00078 0.00078 -3.10453 D20 1.03301 0.00000 0.00000 0.00061 0.00061 1.03362 D21 -0.98732 0.00000 0.00000 0.00068 0.00068 -0.98664 D22 1.15758 0.00002 0.00000 0.00081 0.00081 1.15839 D23 -0.98728 0.00000 0.00000 0.00064 0.00064 -0.98664 D24 -3.00761 0.00000 0.00000 0.00071 0.00071 -3.00690 D25 -0.80694 0.00001 0.00000 0.00062 0.00062 -0.80631 D26 0.95869 0.00001 0.00000 0.00081 0.00081 0.95950 D27 3.10382 0.00000 0.00000 0.00072 0.00072 3.10453 D28 -1.15912 0.00000 0.00000 0.00073 0.00073 -1.15839 D29 3.10375 0.00001 0.00000 0.00079 0.00079 3.10453 D30 -1.03431 0.00000 0.00000 0.00070 0.00070 -1.03362 D31 0.98593 0.00000 0.00000 0.00071 0.00071 0.98664 D32 -1.15918 0.00001 0.00000 0.00079 0.00079 -1.15839 D33 0.98594 0.00000 0.00000 0.00070 0.00070 0.98664 D34 3.00619 -0.00001 0.00000 0.00071 0.00071 3.00690 D35 1.59269 0.00000 0.00000 -0.00044 -0.00044 1.59224 D36 -0.31524 0.00000 0.00000 -0.00032 -0.00032 -0.31556 D37 -2.87061 -0.00001 0.00000 -0.00043 -0.00043 -2.87103 D38 -1.19447 -0.00001 0.00000 -0.00040 -0.00040 -1.19487 D39 -3.10240 0.00000 0.00000 -0.00028 -0.00028 -3.10268 D40 0.62542 -0.00002 0.00000 -0.00039 -0.00039 0.62503 D41 -1.59203 0.00000 0.00000 -0.00022 -0.00022 -1.59224 D42 0.31539 0.00001 0.00000 0.00018 0.00018 0.31556 D43 2.87134 -0.00001 0.00000 -0.00030 -0.00030 2.87103 D44 1.19514 0.00000 0.00000 -0.00026 -0.00026 1.19487 D45 3.10255 0.00001 0.00000 0.00013 0.00013 3.10268 D46 -0.62468 0.00000 0.00000 -0.00035 -0.00035 -0.62503 D47 0.37104 0.00000 0.00000 -0.00021 -0.00021 0.37084 D48 2.24451 0.00000 0.00000 -0.00004 -0.00004 2.24446 D49 -1.45385 -0.00001 0.00000 -0.00045 -0.00045 -1.45430 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001451 0.001800 YES RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-7.254787D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0206 -DE/DX = 0.0 ! ! R7 R(4,16) 2.5458 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,11) 2.0208 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R13 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R14 R(11,12) 1.076 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,15) 1.076 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.191 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1915 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5023 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0181 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8681 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8451 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8219 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.553 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4468 -DE/DX = 0.0 ! ! A10 A(3,4,16) 69.5381 -DE/DX = 0.0 ! ! A11 A(1,6,7) 119.0094 -DE/DX = 0.0 ! ! A12 A(1,6,8) 118.8735 -DE/DX = 0.0 ! ! A13 A(1,6,11) 101.8569 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8225 -DE/DX = 0.0 ! ! A15 A(7,6,11) 100.5619 -DE/DX = 0.0 ! ! A16 A(8,6,11) 96.4306 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1923 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.1893 -DE/DX = 0.0 ! ! A19 A(11,9,14) 120.503 -DE/DX = 0.0 ! ! A20 A(6,11,9) 101.8611 -DE/DX = 0.0 ! ! A21 A(6,11,12) 100.5698 -DE/DX = 0.0 ! ! A22 A(6,11,13) 96.4333 -DE/DX = 0.0 ! ! A23 A(9,11,12) 119.0089 -DE/DX = 0.0 ! ! A24 A(9,11,13) 118.8687 -DE/DX = 0.0 ! ! A25 A(12,11,13) 113.8194 -DE/DX = 0.0 ! ! A26 A(3,14,9) 101.8414 -DE/DX = 0.0 ! ! A27 A(3,14,15) 100.5573 -DE/DX = 0.0 ! ! A28 A(3,14,16) 96.436 -DE/DX = 0.0 ! ! A29 A(9,14,15) 119.006 -DE/DX = 0.0 ! ! A30 A(9,14,16) 118.8821 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.826 -DE/DX = 0.0 ! ! A32 A(4,16,14) 73.0132 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0779 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5105 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2113 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7711 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.7963 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4819 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0506 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4784 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2536 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7437 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8285 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4395 -DE/DX = 0.0 ! ! D13 D(1,3,4,16) -88.0734 -DE/DX = 0.0 ! ! D14 D(5,3,4,16) 123.8849 -DE/DX = 0.0 ! ! D15 D(14,3,4,16) 21.9324 -DE/DX = 0.0 ! ! D16 D(1,3,14,9) -55.0168 -DE/DX = 0.0 ! ! D17 D(1,3,14,15) -177.9085 -DE/DX = 0.0 ! ! D18 D(1,3,14,16) 66.335 -DE/DX = 0.0 ! ! D19 D(4,3,14,9) -177.9213 -DE/DX = 0.0 ! ! D20 D(4,3,14,15) 59.1871 -DE/DX = 0.0 ! ! D21 D(4,3,14,16) -56.5694 -DE/DX = 0.0 ! ! D22 D(5,3,14,9) 66.3246 -DE/DX = 0.0 ! ! D23 D(5,3,14,15) -56.567 -DE/DX = 0.0 ! ! D24 D(5,3,14,16) -172.3235 -DE/DX = 0.0 ! ! D25 D(3,4,16,14) -46.234 -DE/DX = 0.0 ! ! D26 D(1,6,11,9) 54.9291 -DE/DX = 0.0 ! ! D27 D(1,6,11,12) 177.8356 -DE/DX = 0.0 ! ! D28 D(1,6,11,13) -66.4129 -DE/DX = 0.0 ! ! D29 D(7,6,11,9) 177.8317 -DE/DX = 0.0 ! ! D30 D(7,6,11,12) -59.2619 -DE/DX = 0.0 ! ! D31 D(7,6,11,13) 56.4897 -DE/DX = 0.0 ! ! D32 D(8,6,11,9) -66.416 -DE/DX = 0.0 ! ! D33 D(8,6,11,12) 56.4904 -DE/DX = 0.0 ! ! D34 D(8,6,11,13) 172.242 -DE/DX = 0.0 ! ! D35 D(10,9,11,6) 91.2542 -DE/DX = 0.0 ! ! D36 D(10,9,11,12) -18.0621 -DE/DX = 0.0 ! ! D37 D(10,9,11,13) -164.4736 -DE/DX = 0.0 ! ! D38 D(14,9,11,6) -68.4381 -DE/DX = 0.0 ! ! D39 D(14,9,11,12) -177.7545 -DE/DX = 0.0 ! ! D40 D(14,9,11,13) 35.834 -DE/DX = 0.0 ! ! D41 D(10,9,14,3) -91.2166 -DE/DX = 0.0 ! ! D42 D(10,9,14,15) 18.0704 -DE/DX = 0.0 ! ! D43 D(10,9,14,16) 164.5155 -DE/DX = 0.0 ! ! D44 D(11,9,14,3) 68.4763 -DE/DX = 0.0 ! ! D45 D(11,9,14,15) 177.7633 -DE/DX = 0.0 ! ! D46 D(11,9,14,16) -35.7916 -DE/DX = 0.0 ! ! D47 D(3,14,16,4) 21.2593 -DE/DX = 0.0 ! ! D48 D(9,14,16,4) 128.6007 -DE/DX = 0.0 ! ! 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YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 0 minutes 20.5 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 16:51:41 2013.