Entering Link 1 = C:\G09W\l1.exe PID= 2504. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 15-Feb-2010 ****************************************** %chk=D:\Yr3PhysicalComputational\chair_ts_guess_opt_vib.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=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.54373 -1.94826 1.19199 H -1.53037 -3.02041 1.2533 H -1.54083 -1.40026 2.1136 C -1.56397 -1.29981 -0.03568 H -1.57675 -0.22424 -0.03565 C -1.56881 -1.9485 -1.26338 H -1.5567 -3.02066 -1.32473 H -1.58473 -1.40068 -2.18496 C 0.61747 -1.72829 -1.33066 H 0.58976 -0.6564 -1.39174 H 0.61135 -2.27635 -2.25221 C 0.65958 -2.37634 -0.10333 H 0.68607 -3.45165 -0.10357 C 0.66974 -1.72755 1.12428 H 0.70288 -2.27346 2.04858 H 0.64462 -0.65722 1.18286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.5915 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.2255 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.4263 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.5408 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.6554 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.5551 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.4439 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.5728 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.6252 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.4714 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.553 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.603 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.1984 calculate D2E/DX2 analytically ! ! R21 R(6,10) 2.519 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.4163 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.5484 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.5293 calculate D2E/DX2 analytically ! ! R25 R(7,12) 2.6113 calculate D2E/DX2 analytically ! ! R26 R(8,9) 2.3847 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0722 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4591 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 117.8473 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.3054 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 117.8473 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 121.1212 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 121.4197 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.4591 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 121.1212 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 117.8473 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 124.3054 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.8473 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 121.5742 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 120.9667 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -180.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543732 -1.948257 1.191991 2 1 0 -1.530368 -3.020406 1.253297 3 1 0 -1.540829 -1.400258 2.113595 4 6 0 -1.563975 -1.299809 -0.035679 5 1 0 -1.576753 -0.224241 -0.035654 6 6 0 -1.568808 -1.948498 -1.263379 7 1 0 -1.556697 -3.020659 -1.324735 8 1 0 -1.584729 -1.400679 -2.184959 9 6 0 0.617470 -1.728288 -1.330658 10 1 0 0.589761 -0.656401 -1.391738 11 1 0 0.611345 -2.276346 -2.252212 12 6 0 0.659578 -2.376337 -0.103333 13 1 0 0.686066 -3.451654 -0.103574 14 6 0 0.669740 -1.727550 1.124283 15 1 0 0.702877 -2.273462 2.048579 16 1 0 0.644617 -0.657221 1.182857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 H 1.072225 1.834422 0.000000 4 C 1.388549 2.150126 2.151745 0.000000 5 H 2.116703 3.079299 2.450220 1.075643 0.000000 6 C 2.455498 2.735712 3.421302 1.388549 2.116703 7 H 2.735712 2.578166 3.801061 2.150126 3.079299 8 H 3.421302 3.801061 4.298778 2.151745 2.450220 9 C 3.329105 3.599944 4.077835 2.572794 2.958683 10 H 3.591147 4.132756 4.168944 2.625156 2.592201 11 H 4.076092 4.174823 4.945671 3.255558 3.729884 12 C 2.591464 2.655396 3.272505 2.471372 3.104395 13 H 2.985077 2.634322 3.752749 3.114118 3.942227 14 C 2.225478 2.555111 2.443864 2.553029 2.941449 15 H 2.426263 2.485514 2.408511 3.229667 3.706756 16 H 2.540813 3.212501 2.488886 2.603004 2.570355 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072225 1.834422 0.000000 9 C 2.198370 2.529281 2.384710 0.000000 10 H 2.519009 3.193976 2.431369 1.073983 0.000000 11 H 2.416266 2.472776 2.365176 1.072225 1.834422 12 C 2.548423 2.611292 3.212785 1.388549 2.150126 13 H 2.947725 2.589783 3.700699 2.116703 3.079299 14 C 3.280373 3.553427 4.017531 2.455498 2.735712 15 H 4.029295 4.128344 4.890575 3.423996 3.803085 16 H 3.542699 4.088965 4.106689 2.732339 2.575179 11 12 13 14 15 11 H 0.000000 12 C 2.151745 0.000000 13 H 2.450220 1.075643 0.000000 14 C 3.421302 1.388549 2.116703 0.000000 15 H 4.301766 2.154804 2.453605 1.073983 0.000000 16 H 3.797680 2.147060 3.076602 1.072225 1.834422 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 -1.411005 -0.861447 0.235698 2 1 0 -1.449205 -0.717810 1.299346 3 1 0 -2.331510 -0.778233 -0.307821 4 6 0 -0.213440 -1.144011 -0.407780 5 1 0 -0.235812 -1.277993 -1.474812 6 6 0 1.011106 -1.264993 0.235586 7 1 0 1.093906 -1.141516 1.299230 8 1 0 1.908818 -1.484711 -0.308017 9 6 0 1.408289 0.845689 -0.233559 10 1 0 1.444073 0.688036 -1.295304 11 1 0 2.328252 0.759327 0.310388 12 6 0 0.214406 1.149616 0.407019 13 1 0 0.239086 1.296994 1.472232 14 6 0 -1.009242 1.275805 -0.237054 15 1 0 -1.907037 1.512624 0.302686 16 1 0 -1.091252 1.139333 -1.297392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3822188 4.2178527 2.5426131 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3876802879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.559320370 A.U. after 13 cycles Convg = 0.7156D-08 -V/T = 2.0015 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 8.27D-02 1.33D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.71D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.84D-05 9.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.50D-07 6.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.93D-10 5.52D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.29D-12 3.74D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17129 -11.16984 -11.16869 -11.15377 Alpha occ. eigenvalues -- -11.15302 -1.10262 -1.02438 -0.95330 -0.87131 Alpha occ. eigenvalues -- -0.76064 -0.75994 -0.65159 -0.63689 -0.61491 Alpha occ. eigenvalues -- -0.58295 -0.54373 -0.51520 -0.50529 -0.49715 Alpha occ. eigenvalues -- -0.49277 -0.28144 -0.27784 Alpha virt. eigenvalues -- 0.13312 0.19772 0.26599 0.27036 0.27612 Alpha virt. eigenvalues -- 0.29746 0.32793 0.33617 0.37150 0.37419 Alpha virt. eigenvalues -- 0.38291 0.38380 0.43134 0.52741 0.55579 Alpha virt. eigenvalues -- 0.57196 0.61747 0.88531 0.89100 0.91187 Alpha virt. eigenvalues -- 0.95323 0.95558 1.00861 1.04464 1.05949 Alpha virt. eigenvalues -- 1.06239 1.09000 1.12295 1.13661 1.18127 Alpha virt. eigenvalues -- 1.22326 1.29431 1.30193 1.32894 1.35000 Alpha virt. eigenvalues -- 1.35269 1.37862 1.41770 1.42205 1.42812 Alpha virt. eigenvalues -- 1.48297 1.55340 1.59257 1.65338 1.73543 Alpha virt. eigenvalues -- 1.82164 1.82830 2.12218 2.23159 2.26282 Alpha virt. eigenvalues -- 2.70021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.344580 0.397824 0.392435 0.472813 -0.038436 -0.094107 2 H 0.397824 0.461117 -0.020637 -0.051172 0.001855 0.001718 3 H 0.392435 -0.020637 0.452950 -0.046282 -0.001342 0.002407 4 C 0.472813 -0.051172 -0.046282 5.383352 0.405081 0.464576 5 H -0.038436 0.001855 -0.001342 0.405081 0.452635 -0.038721 6 C -0.094107 0.001718 0.002407 0.464576 -0.038721 5.367017 7 H 0.001739 0.001412 0.000011 -0.051051 0.001857 0.398385 8 H 0.002407 0.000009 -0.000045 -0.046158 -0.001331 0.392977 9 C -0.014914 0.000380 0.000057 -0.066300 0.000493 0.044925 10 H 0.000401 0.000006 -0.000002 -0.002335 0.000679 -0.011168 11 H 0.000061 -0.000001 0.000000 0.000770 0.000011 -0.007446 12 C -0.063218 -0.001941 0.000660 -0.142151 0.001038 -0.071214 13 H 0.000555 0.000593 0.000009 0.001022 0.000011 0.000521 14 C 0.038360 -0.009397 -0.006251 -0.069388 0.000482 -0.017809 15 H -0.006457 -0.000353 -0.001080 0.000507 0.000013 0.000084 16 H -0.010202 0.000570 -0.000286 -0.002632 0.000616 0.000479 7 8 9 10 11 12 1 C 0.001739 0.002407 -0.014914 0.000401 0.000061 -0.063218 2 H 0.001412 0.000009 0.000380 0.000006 -0.000001 -0.001941 3 H 0.000011 -0.000045 0.000057 -0.000002 0.000000 0.000660 4 C -0.051051 -0.046158 -0.066300 -0.002335 0.000770 -0.142151 5 H 0.001857 -0.001331 0.000493 0.000679 0.000011 0.001038 6 C 0.398385 0.392977 0.044925 -0.011168 -0.007446 -0.071214 7 H 0.461445 -0.020345 -0.010848 0.000647 -0.000332 -0.002458 8 H -0.020345 0.453071 -0.008277 -0.000456 -0.001287 0.000596 9 C -0.010848 -0.008277 5.359344 0.397852 0.392321 0.463105 10 H 0.000647 -0.000456 0.397852 0.460742 -0.020431 -0.050854 11 H -0.000332 -0.001287 0.392321 -0.020431 0.451936 -0.046005 12 C -0.002458 0.000596 0.463105 -0.050854 -0.046005 5.380591 13 H 0.000626 0.000012 -0.038933 0.001850 -0.001335 0.405096 14 C 0.000476 0.000099 -0.094417 0.001813 0.002407 0.474306 15 H -0.000002 0.000000 0.002385 0.000010 -0.000044 -0.045702 16 H 0.000006 -0.000003 0.001741 0.001411 0.000010 -0.051935 13 14 15 16 1 C 0.000555 0.038360 -0.006457 -0.010202 2 H 0.000593 -0.009397 -0.000353 0.000570 3 H 0.000009 -0.006251 -0.001080 -0.000286 4 C 0.001022 -0.069388 0.000507 -0.002632 5 H 0.000011 0.000482 0.000013 0.000616 6 C 0.000521 -0.017809 0.000084 0.000479 7 H 0.000626 0.000476 -0.000002 0.000006 8 H 0.000012 0.000099 0.000000 -0.000003 9 C -0.038933 -0.094417 0.002385 0.001741 10 H 0.001850 0.001813 0.000010 0.001411 11 H -0.001335 0.002407 -0.000044 0.000010 12 C 0.405096 0.474306 -0.045702 -0.051935 13 H 0.452642 -0.038055 -0.001356 0.001875 14 C -0.038055 5.355130 0.392773 0.398847 15 H -0.001356 0.392773 0.453167 -0.020619 16 H 0.001875 0.398847 -0.020619 0.463184 Mulliken atomic charges: 1 1 C -0.423839 2 H 0.218017 3 H 0.227395 4 C -0.250650 5 H 0.215059 6 C -0.432624 7 H 0.218432 8 H 0.228731 9 C -0.428912 10 H 0.219835 11 H 0.229366 12 C -0.249914 13 H 0.214867 14 C -0.429375 15 H 0.226673 16 H 0.216938 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021573 4 C -0.035591 6 C 0.014539 9 C 0.020289 12 C -0.035046 14 C 0.014236 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.847387 2 H 0.370136 3 H 0.504827 4 C -0.483840 5 H 0.441841 6 C -0.847265 7 H 0.367791 8 H 0.495292 9 C -0.842485 10 H 0.366838 11 H 0.503323 12 C -0.488090 13 H 0.443916 14 C -0.850610 15 H 0.501646 16 H 0.364067 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027575 2 H 0.000000 3 H 0.000000 4 C -0.041999 5 H 0.000000 6 C 0.015818 7 H 0.000000 8 H 0.000000 9 C 0.027676 10 H 0.000000 11 H 0.000000 12 C -0.044174 13 H 0.000000 14 C 0.015103 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 562.0511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0315 Y= -0.0105 Z= 0.0027 Tot= 0.0333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2827 YY= -47.4178 ZZ= -35.8163 XY= -2.0024 XZ= 0.0868 YZ= 0.7598 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2229 YY= -7.9122 ZZ= 3.6893 XY= -2.0024 XZ= 0.0868 YZ= 0.7598 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0259 YYY= 0.0779 ZZZ= 0.0230 XYY= -0.0964 XXY= -0.0121 XXZ= 0.0241 XZZ= 0.0244 YZZ= -0.0505 YYZ= 0.1313 XYZ= 0.0266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.8887 YYYY= -388.1534 ZZZZ= -91.7890 XXXY= -8.1829 XXXZ= 1.9149 YYYX= -8.7397 YYYZ= 3.9777 ZZZX= 0.1283 ZZZY= 1.3895 XXYY= -116.7991 XXZZ= -69.9370 YYZZ= -71.9464 XXYZ= 3.5545 YYXZ= -0.6739 ZZXY= -0.9542 N-N= 2.323876802879D+02 E-N=-1.002987490424D+03 KE= 2.312158722077D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.832 -2.569 63.706 -0.984 -4.786 50.705 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 0.029349148 0.021590098 -0.024510772 2 1 -0.008661175 0.001790520 0.000700316 3 1 -0.010602155 -0.000186961 -0.000526785 4 6 -0.091903210 -0.005751873 0.004406477 5 1 0.000668187 -0.000350764 0.000021253 6 6 0.031573888 0.020468953 0.018049338 7 1 -0.009561644 0.001872529 -0.000648085 8 1 -0.013230370 -0.000238301 0.000769635 9 6 -0.032437276 -0.020414010 0.021263809 10 1 0.009966188 -0.001712767 -0.000914640 11 1 0.011979005 0.000349175 0.000364415 12 6 0.091107949 0.005635104 0.002998698 13 1 -0.000683979 0.000319349 -0.000078398 14 6 -0.028189698 -0.023682718 -0.020664766 15 1 0.011284951 0.000794543 -0.002184528 16 1 0.009340193 -0.000482876 0.000954034 ------------------------------------------------------------------- Cartesian Forces: Max 0.091903210 RMS 0.022887988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034886903 RMS 0.010284500 Search for a saddle point. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04667 0.00439 0.01039 0.01381 0.01407 Eigenvalues --- 0.01855 0.01938 0.02111 0.02159 0.02240 Eigenvalues --- 0.02276 0.02685 0.02713 0.03418 0.04168 Eigenvalues --- 0.04699 0.07287 0.10729 0.10836 0.10882 Eigenvalues --- 0.12255 0.12274 0.12347 0.12390 0.15110 Eigenvalues --- 0.15350 0.17687 0.17876 0.27268 0.36275 Eigenvalues --- 0.36812 0.37702 0.38031 0.38548 0.39078 Eigenvalues --- 0.39342 0.39450 0.39840 0.40007 0.45124 Eigenvalues --- 0.45671 0.505921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R5 D6 D8 D13 1 0.37032 -0.36066 0.22233 0.21763 0.21509 D11 D15 D12 D3 D4 1 0.21415 0.21088 0.20994 0.20905 0.20434 RFO step: Lambda0=1.362574999D-04 Lambda=-5.02172601D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.03059944 RMS(Int)= 0.00087853 Iteration 2 RMS(Cart)= 0.00074475 RMS(Int)= 0.00058792 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00058792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02953 0.00175 0.00000 0.00077 0.00082 2.03036 R2 2.02621 -0.00481 0.00000 -0.00214 -0.00191 2.02430 R3 2.62398 -0.02948 0.00000 -0.01268 -0.01296 2.61101 R4 4.89716 0.00541 0.00000 0.02851 0.02879 4.92594 R5 4.20554 0.00012 0.00000 -0.05225 -0.05195 4.15359 R6 4.58497 0.01086 0.00000 0.03325 0.03275 4.61772 R7 4.80144 -0.00778 0.00000 -0.04756 -0.04794 4.75350 R8 5.01797 0.00100 0.00000 0.01129 0.01181 5.02978 R9 4.82846 -0.00777 0.00000 -0.04829 -0.04865 4.77981 R10 4.61823 0.01023 0.00000 0.02721 0.02671 4.64494 R11 2.03267 -0.00036 0.00000 -0.00011 -0.00011 2.03256 R12 2.62398 -0.02568 0.00000 -0.01479 -0.01511 2.60887 R13 4.86188 0.00592 0.00000 0.03496 0.03526 4.89714 R14 4.96083 0.00172 0.00000 0.01385 0.01439 4.97521 R15 4.67022 0.03489 0.00000 0.13909 0.13884 4.80905 R16 4.82453 0.00757 0.00000 0.03891 0.03918 4.86371 R17 4.91896 0.00236 0.00000 0.02069 0.02122 4.94018 R18 2.02953 0.00132 0.00000 0.00026 0.00030 2.02983 R19 2.02621 -0.00500 0.00000 -0.00262 -0.00240 2.02381 R20 4.15432 -0.00100 0.00000 -0.03454 -0.03431 4.12001 R21 4.76024 -0.00720 0.00000 -0.03528 -0.03564 4.72460 R22 4.56608 0.00994 0.00000 0.03651 0.03601 4.60209 R23 4.81582 0.00787 0.00000 0.04324 0.04354 4.85936 R24 4.77965 -0.00783 0.00000 -0.03853 -0.03887 4.74078 R25 4.93463 0.00248 0.00000 0.01846 0.01898 4.95361 R26 4.50645 0.01126 0.00000 0.04502 0.04451 4.55096 R27 2.02953 0.00120 0.00000 0.00015 0.00019 2.02973 R28 2.02621 -0.00470 0.00000 -0.00213 -0.00191 2.02430 R29 2.62398 -0.02562 0.00000 -0.01466 -0.01497 2.60900 R30 2.03267 -0.00034 0.00000 -0.00015 -0.00015 2.03252 R31 2.62398 -0.02924 0.00000 -0.01258 -0.01288 2.61109 R32 2.02953 -0.00629 0.00000 -0.00366 -0.00344 2.02610 R33 2.02621 0.00254 0.00000 0.00154 0.00160 2.02781 A1 2.05005 0.00049 0.00000 -0.00007 -0.00114 2.04891 A2 2.11396 0.00118 0.00000 -0.00459 -0.00614 2.10783 A3 2.11917 -0.00167 0.00000 0.00466 0.00361 2.12278 A4 2.05682 0.00119 0.00000 0.00617 0.00629 2.06311 A5 2.16954 -0.00244 0.00000 -0.01302 -0.01408 2.15546 A6 2.05682 0.00125 0.00000 0.00685 0.00696 2.06378 A7 2.11396 0.00001 0.00000 -0.00465 -0.00590 2.10806 A8 2.11917 -0.00095 0.00000 0.00468 0.00391 2.12309 A9 2.05005 0.00094 0.00000 -0.00003 -0.00080 2.04925 A10 2.05005 0.00060 0.00000 -0.00029 -0.00108 2.04897 A11 2.11396 0.00062 0.00000 -0.00389 -0.00519 2.10878 A12 2.11917 -0.00123 0.00000 0.00417 0.00339 2.12256 A13 2.05682 0.00131 0.00000 0.00680 0.00691 2.06374 A14 2.16954 -0.00280 0.00000 -0.01334 -0.01439 2.15515 A15 2.05682 0.00150 0.00000 0.00654 0.00665 2.06348 A16 2.12187 -0.00153 0.00000 0.00457 0.00353 2.12540 A17 2.11127 0.00074 0.00000 -0.00505 -0.00658 2.10469 A18 2.05005 0.00078 0.00000 0.00048 -0.00056 2.04949 D1 3.14159 -0.00701 0.00000 -0.04476 -0.04486 3.09673 D2 0.00000 -0.01828 0.00000 -0.09001 -0.08959 -0.08959 D3 0.00000 0.00677 0.00000 0.04938 0.04946 0.04946 D4 3.14159 -0.00449 0.00000 0.00412 0.00473 -3.13686 D5 0.00000 0.01798 0.00000 0.08475 0.08433 0.08433 D6 3.14159 0.00313 0.00000 0.00266 0.00204 -3.13955 D7 3.14159 0.00671 0.00000 0.03949 0.03959 -3.10201 D8 0.00000 -0.00814 0.00000 -0.04259 -0.04271 -0.04271 D9 3.14159 0.00720 0.00000 0.04127 0.04136 -3.10023 D10 0.00000 0.01845 0.00000 0.08625 0.08583 0.08583 D11 0.00000 -0.00818 0.00000 -0.04214 -0.04225 -0.04225 D12 3.14159 0.00308 0.00000 0.00283 0.00222 -3.13937 D13 3.14159 -0.00441 0.00000 0.00522 0.00583 -3.13577 D14 0.00000 -0.01788 0.00000 -0.08811 -0.08770 -0.08770 D15 0.00000 0.00685 0.00000 0.05020 0.05029 0.05029 D16 3.14159 -0.00662 0.00000 -0.04314 -0.04324 3.09835 Item Value Threshold Converged? Maximum Force 0.034887 0.000450 NO RMS Force 0.010284 0.000300 NO Maximum Displacement 0.107905 0.001800 NO RMS Displacement 0.030870 0.001200 NO Predicted change in Energy=-1.781511D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530603 -1.931408 1.179648 2 1 0 -1.531986 -3.004685 1.229150 3 1 0 -1.563293 -1.395226 2.106437 4 6 0 -1.595430 -1.279836 -0.037034 5 1 0 -1.633853 -0.204940 -0.036686 6 6 0 -1.562081 -1.932026 -1.253367 7 1 0 -1.559871 -3.005067 -1.301902 8 1 0 -1.612525 -1.396662 -2.179532 9 6 0 0.609111 -1.744551 -1.317531 10 1 0 0.594189 -0.671681 -1.366393 11 1 0 0.634824 -2.279921 -2.245012 12 6 0 0.690447 -2.396354 -0.103174 13 1 0 0.741575 -3.470702 -0.104585 14 6 0 0.658529 -1.745191 1.115084 15 1 0 0.729080 -2.278650 2.042435 16 1 0 0.647453 -0.673166 1.161144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074418 0.000000 3 H 1.071214 1.833295 0.000000 4 C 1.381689 2.140643 2.146816 0.000000 5 H 2.114432 3.074295 2.452496 1.075583 0.000000 6 C 2.433218 2.704513 3.402416 1.380553 2.113833 7 H 2.704013 2.531206 3.769400 2.139527 3.073590 8 H 3.402463 3.769793 4.286252 2.145749 2.452029 9 C 3.293811 3.557782 4.070003 2.591454 3.006968 10 H 3.547391 4.086609 4.151963 2.632770 2.636312 11 H 4.066796 4.158143 4.954747 3.293838 3.785386 12 C 2.606697 2.661646 3.311190 2.544842 3.195166 13 H 3.030094 2.676770 3.809020 3.204068 4.038870 14 C 2.197987 2.529366 2.457998 2.573764 2.992318 15 H 2.443593 2.510175 2.457541 3.274930 3.769147 16 H 2.515442 3.192266 2.510449 2.614231 2.618853 6 7 8 9 10 6 C 0.000000 7 H 1.074141 0.000000 8 H 1.070954 1.833023 0.000000 9 C 2.180215 2.508710 2.408265 0.000000 10 H 2.500149 3.176291 2.460971 1.074086 0.000000 11 H 2.435320 2.496394 2.415577 1.071216 1.833046 12 C 2.571464 2.621338 3.257964 1.380625 2.139973 13 H 2.999009 2.635723 3.761494 2.113855 3.073825 14 C 3.252011 3.514315 4.016672 2.433117 2.704494 15 H 4.028880 4.117228 4.907751 3.404266 3.771028 16 H 3.506655 4.046806 4.097690 2.700586 2.528098 11 12 13 14 15 11 H 0.000000 12 C 2.145722 0.000000 13 H 2.451690 1.075565 0.000000 14 C 3.402461 1.381732 2.114681 0.000000 15 H 4.288484 2.149182 2.455777 1.072164 0.000000 16 H 3.766128 2.137691 3.071993 1.073071 1.833281 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 -1.464871 -0.720387 0.246487 2 1 0 -1.475108 -0.562718 1.309224 3 1 0 -2.391299 -0.602443 -0.278222 4 6 0 -0.322457 -1.164525 -0.391239 5 1 0 -0.370132 -1.348681 -1.449866 6 6 0 0.889298 -1.335556 0.247765 7 1 0 0.975069 -1.198040 1.309608 8 1 0 1.757269 -1.680094 -0.276507 9 6 0 1.461247 0.709704 -0.245309 10 1 0 1.467000 0.536578 -1.305335 11 1 0 2.386659 0.584778 0.279582 12 6 0 0.325023 1.169180 0.390303 13 1 0 0.376732 1.365213 1.446588 14 6 0 -0.888223 1.342190 -0.247884 15 1 0 -1.752632 1.706073 0.271657 16 1 0 -0.973663 1.195698 -1.307470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4405272 4.1763129 2.5423125 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6363655431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.577063990 A.U. after 14 cycles Convg = 0.2165D-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 0.027910111 0.016046684 -0.016137532 2 1 -0.007511324 0.002175000 0.001276876 3 1 -0.008993404 -0.000049562 0.000245745 4 6 -0.076507195 -0.002025080 0.003140004 5 1 0.000701948 -0.000212517 0.000009973 6 6 0.028888282 0.015460691 0.011068737 7 1 -0.008517355 0.002020192 -0.001249434 8 1 -0.011312715 -0.000072430 -0.000189656 9 6 -0.029582424 -0.015507993 0.013876710 10 1 0.008782309 -0.001882022 -0.001452036 11 1 0.010120850 0.000222849 -0.000410099 12 6 0.075750946 0.001958941 0.002068017 13 1 -0.000715288 0.000189270 -0.000055355 14 6 -0.026987774 -0.017563874 -0.012881669 15 1 0.009676138 0.000412749 -0.000841797 16 1 0.008296896 -0.001172900 0.001531516 ------------------------------------------------------------------- Cartesian Forces: Max 0.076507195 RMS 0.018996199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027580458 RMS 0.007686630 Search for a saddle point. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04663 0.00544 0.01039 0.01381 0.01406 Eigenvalues --- 0.01829 0.01941 0.02111 0.02159 0.02238 Eigenvalues --- 0.02286 0.02705 0.02749 0.03416 0.04168 Eigenvalues --- 0.04662 0.07306 0.10713 0.10816 0.10862 Eigenvalues --- 0.12213 0.12240 0.12319 0.12367 0.15100 Eigenvalues --- 0.15342 0.17684 0.17853 0.27263 0.36270 Eigenvalues --- 0.36796 0.37681 0.38020 0.38529 0.39079 Eigenvalues --- 0.39328 0.39446 0.39838 0.40004 0.45078 Eigenvalues --- 0.45667 0.507131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R5 D6 D8 D13 1 0.37033 -0.35985 0.22202 0.21701 0.21483 D11 D15 D12 D3 D4 1 0.21350 0.20993 0.20979 0.20811 0.20430 RFO step: Lambda0=5.891531439D-05 Lambda=-3.98772093D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.02882575 RMS(Int)= 0.00087699 Iteration 2 RMS(Cart)= 0.00072524 RMS(Int)= 0.00060223 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00060223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03036 0.00110 0.00000 0.00022 0.00027 2.03063 R2 2.02430 -0.00297 0.00000 -0.00058 -0.00038 2.02392 R3 2.61101 -0.01847 0.00000 -0.00597 -0.00623 2.60478 R4 4.92594 0.00506 0.00000 0.02682 0.02702 4.95296 R5 4.15359 -0.00184 0.00000 -0.05659 -0.05634 4.09726 R6 4.61772 0.00832 0.00000 0.02832 0.02790 4.64562 R7 4.75350 -0.00714 0.00000 -0.04981 -0.05020 4.70330 R8 5.02978 0.00152 0.00000 0.01443 0.01497 5.04475 R9 4.77981 -0.00718 0.00000 -0.05095 -0.05132 4.72849 R10 4.64494 0.00766 0.00000 0.02180 0.02136 4.66631 R11 2.03256 -0.00024 0.00000 -0.00016 -0.00016 2.03240 R12 2.60887 -0.01589 0.00000 -0.00708 -0.00737 2.60149 R13 4.89714 0.00551 0.00000 0.03222 0.03244 4.92958 R14 4.97521 0.00217 0.00000 0.01819 0.01875 4.99397 R15 4.80905 0.02758 0.00000 0.13126 0.13100 4.94005 R16 4.86371 0.00688 0.00000 0.03737 0.03757 4.90128 R17 4.94018 0.00283 0.00000 0.02490 0.02545 4.96563 R18 2.02983 0.00083 0.00000 -0.00006 -0.00001 2.02982 R19 2.02381 -0.00313 0.00000 -0.00099 -0.00079 2.02302 R20 4.12001 -0.00245 0.00000 -0.04360 -0.04338 4.07663 R21 4.72460 -0.00651 0.00000 -0.03961 -0.03997 4.68463 R22 4.60209 0.00766 0.00000 0.03005 0.02961 4.63170 R23 4.85936 0.00712 0.00000 0.04026 0.04049 4.89985 R24 4.74078 -0.00706 0.00000 -0.04286 -0.04322 4.69756 R25 4.95361 0.00286 0.00000 0.02291 0.02345 4.97706 R26 4.55096 0.00891 0.00000 0.03943 0.03899 4.58995 R27 2.02973 0.00075 0.00000 -0.00012 -0.00007 2.02965 R28 2.02430 -0.00293 0.00000 -0.00065 -0.00044 2.02387 R29 2.60900 -0.01586 0.00000 -0.00705 -0.00735 2.60166 R30 2.03252 -0.00022 0.00000 -0.00019 -0.00019 2.03234 R31 2.61109 -0.01829 0.00000 -0.00586 -0.00615 2.60495 R32 2.02610 -0.00393 0.00000 -0.00160 -0.00140 2.02469 R33 2.02781 0.00163 0.00000 0.00081 0.00087 2.02868 A1 2.04891 0.00000 0.00000 -0.00216 -0.00325 2.04566 A2 2.10783 0.00021 0.00000 -0.00675 -0.00832 2.09951 A3 2.12278 -0.00120 0.00000 0.00150 0.00038 2.12316 A4 2.06311 0.00104 0.00000 0.00530 0.00537 2.06848 A5 2.15546 -0.00243 0.00000 -0.01251 -0.01348 2.14198 A6 2.06378 0.00105 0.00000 0.00551 0.00558 2.06936 A7 2.10806 -0.00060 0.00000 -0.00643 -0.00781 2.10026 A8 2.12309 -0.00067 0.00000 0.00198 0.00102 2.12411 A9 2.04925 0.00036 0.00000 -0.00155 -0.00246 2.04678 A10 2.04897 0.00012 0.00000 -0.00167 -0.00259 2.04638 A11 2.10878 -0.00020 0.00000 -0.00611 -0.00752 2.10125 A12 2.12256 -0.00087 0.00000 0.00164 0.00068 2.12324 A13 2.06374 0.00109 0.00000 0.00556 0.00563 2.06937 A14 2.15515 -0.00266 0.00000 -0.01271 -0.01368 2.14146 A15 2.06348 0.00124 0.00000 0.00547 0.00554 2.06902 A16 2.12540 -0.00111 0.00000 0.00129 0.00017 2.12556 A17 2.10469 -0.00007 0.00000 -0.00681 -0.00837 2.09632 A18 2.04949 0.00022 0.00000 -0.00179 -0.00287 2.04662 D1 3.09673 -0.00635 0.00000 -0.04485 -0.04486 3.05188 D2 -0.08959 -0.01542 0.00000 -0.09009 -0.08961 -0.17920 D3 0.04946 0.00637 0.00000 0.05035 0.05035 0.09981 D4 -3.13686 -0.00271 0.00000 0.00511 0.00559 -3.13127 D5 0.08433 0.01516 0.00000 0.08660 0.08614 0.17048 D6 -3.13955 0.00175 0.00000 -0.00170 -0.00221 3.14142 D7 -3.10201 0.00607 0.00000 0.04134 0.04136 -3.06064 D8 -0.04271 -0.00733 0.00000 -0.04696 -0.04699 -0.08970 D9 -3.10023 0.00647 0.00000 0.04280 0.04280 -3.05743 D10 0.08583 0.01553 0.00000 0.08786 0.08739 0.17322 D11 -0.04225 -0.00734 0.00000 -0.04619 -0.04622 -0.08847 D12 -3.13937 0.00172 0.00000 -0.00113 -0.00163 -3.14101 D13 -3.13577 -0.00262 0.00000 0.00629 0.00676 -3.12901 D14 -0.08770 -0.01508 0.00000 -0.08850 -0.08804 -0.17575 D15 0.05029 0.00644 0.00000 0.05134 0.05134 0.10163 D16 3.09835 -0.00601 0.00000 -0.04345 -0.04347 3.05489 Item Value Threshold Converged? Maximum Force 0.027580 0.000450 NO RMS Force 0.007687 0.000300 NO Maximum Displacement 0.105128 0.001800 NO RMS Displacement 0.029058 0.001200 NO Predicted change in Energy=-1.425405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515959 -1.914810 1.170574 2 1 0 -1.532921 -2.988520 1.209851 3 1 0 -1.584332 -1.389605 2.101464 4 6 0 -1.625357 -1.261456 -0.038195 5 1 0 -1.689484 -0.187870 -0.037583 6 6 0 -1.552752 -1.915871 -1.247177 7 1 0 -1.562742 -2.989311 -1.284478 8 1 0 -1.640031 -1.391908 -2.176636 9 6 0 0.598049 -1.760558 -1.307941 10 1 0 0.598060 -0.687188 -1.346044 11 1 0 0.657557 -2.284317 -2.240219 12 6 0 0.719770 -2.414743 -0.102689 13 1 0 0.795403 -3.487543 -0.105197 14 6 0 0.645989 -1.762416 1.109428 15 1 0 0.754080 -2.284478 2.038789 16 1 0 0.650236 -0.689473 1.144733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074563 0.000000 3 H 1.071014 1.831433 0.000000 4 C 1.378391 2.132819 2.143886 0.000000 5 H 2.114729 3.069894 2.455758 1.075499 0.000000 6 C 2.418031 2.681036 3.389889 1.376651 2.113717 7 H 2.680303 2.494507 3.744881 2.131344 3.069020 8 H 3.390079 3.745522 4.278464 2.142467 2.455138 9 C 3.261266 3.519687 4.065026 2.608619 3.052862 10 H 3.508489 4.045962 4.140234 2.642695 2.682209 11 H 4.061307 4.146936 4.967574 3.332694 3.841262 12 C 2.620996 2.669569 3.349342 2.614164 3.281419 13 H 3.073024 2.720196 3.864433 3.289382 4.131232 14 C 2.168174 2.502212 2.469303 2.593648 3.041261 15 H 2.458358 2.532426 2.504575 3.319963 3.831199 16 H 2.488878 3.171125 2.529588 2.627699 2.669039 6 7 8 9 10 6 C 0.000000 7 H 1.074135 0.000000 8 H 1.070537 1.831288 0.000000 9 C 2.157258 2.485841 2.428896 0.000000 10 H 2.478998 3.157947 2.489089 1.074047 0.000000 11 H 2.450990 2.517972 2.465633 1.070984 1.831369 12 C 2.592891 2.633746 3.303953 1.376737 2.131945 13 H 3.047639 2.683242 3.822811 2.113769 3.069305 14 C 3.226701 3.480596 4.020122 2.417845 2.680999 15 H 4.031738 4.112001 4.929326 3.391082 3.746034 16 H 3.475405 4.010934 4.095147 2.676856 2.491324 11 12 13 14 15 11 H 0.000000 12 C 2.142408 0.000000 13 H 2.454602 1.075466 0.000000 14 C 3.390081 1.378479 2.115113 0.000000 15 H 4.280096 2.145711 2.458811 1.071421 0.000000 16 H 3.741855 2.130130 3.067996 1.073532 1.831436 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 -1.579010 -0.332472 0.254750 2 1 0 -1.535891 -0.171702 1.316342 3 1 0 -2.474957 -0.032975 -0.249882 4 6 0 -0.613593 -1.089508 -0.373603 5 1 0 -0.729366 -1.302238 -1.421477 6 6 0 0.540324 -1.496641 0.257180 7 1 0 0.654301 -1.365698 1.317193 8 1 0 1.279485 -2.084660 -0.246729 9 6 0 1.574161 0.326282 -0.254579 10 1 0 1.522208 0.151341 -1.313009 11 1 0 2.467127 0.018198 0.250102 12 6 0 0.617604 1.092530 0.372531 13 1 0 0.740300 1.314281 1.417710 14 6 0 -0.539460 1.500411 -0.255990 15 1 0 -1.269080 2.106241 0.242576 16 1 0 -0.654284 1.363601 -1.314560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4915906 4.1370486 2.5373869 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7217887451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.591149954 A.U. after 14 cycles Convg = 0.7155D-08 -V/T = 2.0012 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 0.025099388 0.011619389 -0.010401527 2 1 -0.006328605 0.002249120 0.001841858 3 1 -0.007210670 -0.000043857 0.000574096 4 6 -0.062305342 -0.000027444 0.002204165 5 1 0.000811755 -0.000114151 -0.000001003 6 6 0.025274828 0.011431619 0.006504002 7 1 -0.007354057 0.001994815 -0.001825338 8 1 -0.009231906 -0.000048021 -0.000651675 9 6 -0.025791142 -0.011536945 0.008856198 10 1 0.007496897 -0.001879877 -0.001994628 11 1 0.008163326 0.000224924 -0.000726620 12 6 0.061588675 -0.000022490 0.001379674 13 1 -0.000824006 0.000092439 -0.000032594 14 6 -0.024400505 -0.012688960 -0.007715933 15 1 0.007829605 0.000239800 -0.000093785 16 1 0.007181760 -0.001490362 0.002083110 ------------------------------------------------------------------- Cartesian Forces: Max 0.062305342 RMS 0.015518262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021137634 RMS 0.005739758 Search for a saddle point. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04654 0.00710 0.01039 0.01380 0.01406 Eigenvalues --- 0.01793 0.01945 0.02109 0.02158 0.02231 Eigenvalues --- 0.02316 0.02705 0.02906 0.03408 0.04167 Eigenvalues --- 0.04621 0.07365 0.10659 0.10759 0.10798 Eigenvalues --- 0.12091 0.12140 0.12233 0.12289 0.15071 Eigenvalues --- 0.15315 0.17674 0.17790 0.27246 0.36257 Eigenvalues --- 0.36747 0.37617 0.37991 0.38473 0.39079 Eigenvalues --- 0.39286 0.39434 0.39831 0.39995 0.44958 Eigenvalues --- 0.45657 0.509231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R5 D6 D8 D13 1 0.37029 -0.35983 0.22149 0.21576 0.21413 D11 D12 D15 D3 D4 1 0.21218 0.20936 0.20889 0.20706 0.20377 RFO step: Lambda0=2.082266391D-05 Lambda=-2.99270592D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.02658835 RMS(Int)= 0.00082279 Iteration 2 RMS(Cart)= 0.00064177 RMS(Int)= 0.00057845 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00057845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03063 0.00062 0.00000 -0.00028 -0.00021 2.03042 R2 2.02392 -0.00166 0.00000 0.00062 0.00074 2.02466 R3 2.60478 -0.01086 0.00000 -0.00093 -0.00108 2.60370 R4 4.95296 0.00440 0.00000 0.02602 0.02609 4.97905 R5 4.09726 -0.00285 0.00000 -0.05859 -0.05834 4.03891 R6 4.64562 0.00603 0.00000 0.02215 0.02194 4.66756 R7 4.70330 -0.00627 0.00000 -0.04981 -0.05017 4.65313 R8 5.04475 0.00202 0.00000 0.02246 0.02293 5.06768 R9 4.72849 -0.00633 0.00000 -0.05157 -0.05191 4.67658 R10 4.66631 0.00540 0.00000 0.01551 0.01529 4.68160 R11 2.03240 -0.00016 0.00000 -0.00015 -0.00015 2.03225 R12 2.60149 -0.00918 0.00000 -0.00118 -0.00137 2.60012 R13 4.92958 0.00481 0.00000 0.03108 0.03117 4.96075 R14 4.99397 0.00261 0.00000 0.02775 0.02825 5.02222 R15 4.94005 0.02114 0.00000 0.12291 0.12251 5.06257 R16 4.90128 0.00588 0.00000 0.03692 0.03698 4.93827 R17 4.96563 0.00322 0.00000 0.03444 0.03490 5.00054 R18 2.02982 0.00046 0.00000 -0.00041 -0.00035 2.02947 R19 2.02302 -0.00180 0.00000 0.00029 0.00042 2.02344 R20 4.07663 -0.00312 0.00000 -0.04916 -0.04891 4.02771 R21 4.68463 -0.00569 0.00000 -0.04176 -0.04210 4.64253 R22 4.63170 0.00561 0.00000 0.02392 0.02366 4.65536 R23 4.89985 0.00609 0.00000 0.03894 0.03906 4.93891 R24 4.69756 -0.00616 0.00000 -0.04513 -0.04546 4.65210 R25 4.97706 0.00319 0.00000 0.03238 0.03284 5.00990 R26 4.58995 0.00673 0.00000 0.03401 0.03376 4.62371 R27 2.02965 0.00041 0.00000 -0.00042 -0.00037 2.02929 R28 2.02387 -0.00170 0.00000 0.00045 0.00058 2.02444 R29 2.60166 -0.00917 0.00000 -0.00125 -0.00145 2.60021 R30 2.03234 -0.00015 0.00000 -0.00017 -0.00017 2.03216 R31 2.60495 -0.01072 0.00000 -0.00076 -0.00093 2.60402 R32 2.02469 -0.00226 0.00000 0.00000 0.00011 2.02480 R33 2.02868 0.00096 0.00000 0.00019 0.00026 2.02894 A1 2.04566 -0.00038 0.00000 -0.00493 -0.00604 2.03961 A2 2.09951 -0.00025 0.00000 -0.00658 -0.00806 2.09145 A3 2.12316 -0.00110 0.00000 -0.00324 -0.00435 2.11881 A4 2.06848 0.00076 0.00000 0.00325 0.00324 2.07172 A5 2.14198 -0.00204 0.00000 -0.00995 -0.01089 2.13109 A6 2.06936 0.00074 0.00000 0.00310 0.00309 2.07245 A7 2.10026 -0.00080 0.00000 -0.00640 -0.00781 2.09245 A8 2.12411 -0.00070 0.00000 -0.00238 -0.00345 2.12067 A9 2.04678 -0.00012 0.00000 -0.00416 -0.00521 2.04158 A10 2.04638 -0.00029 0.00000 -0.00421 -0.00525 2.04113 A11 2.10125 -0.00056 0.00000 -0.00640 -0.00783 2.09343 A12 2.12324 -0.00083 0.00000 -0.00251 -0.00356 2.11968 A13 2.06937 0.00077 0.00000 0.00326 0.00325 2.07262 A14 2.14146 -0.00219 0.00000 -0.01010 -0.01104 2.13042 A15 2.06902 0.00088 0.00000 0.00326 0.00325 2.07227 A16 2.12556 -0.00104 0.00000 -0.00356 -0.00468 2.12089 A17 2.09632 -0.00042 0.00000 -0.00632 -0.00779 2.08853 A18 2.04662 -0.00023 0.00000 -0.00476 -0.00586 2.04076 D1 3.05188 -0.00532 0.00000 -0.04254 -0.04245 3.00943 D2 -0.17920 -0.01248 0.00000 -0.09009 -0.08970 -0.26890 D3 0.09981 0.00563 0.00000 0.05117 0.05106 0.15087 D4 -3.13127 -0.00152 0.00000 0.00362 0.00380 -3.12747 D5 0.17048 0.01227 0.00000 0.08817 0.08779 0.25827 D6 3.14142 0.00085 0.00000 -0.00326 -0.00348 3.13794 D7 -3.06064 0.00512 0.00000 0.04061 0.04052 -3.02012 D8 -0.08970 -0.00630 0.00000 -0.05082 -0.05075 -0.14045 D9 -3.05743 0.00540 0.00000 0.04157 0.04146 -3.01597 D10 0.17322 0.01255 0.00000 0.08908 0.08868 0.26190 D11 -0.08847 -0.00630 0.00000 -0.05001 -0.04994 -0.13841 D12 -3.14101 0.00084 0.00000 -0.00250 -0.00272 3.13946 D13 -3.12901 -0.00146 0.00000 0.00454 0.00471 -3.12430 D14 -0.17575 -0.01221 0.00000 -0.08895 -0.08858 -0.26433 D15 0.10163 0.00568 0.00000 0.05203 0.05191 0.15354 D16 3.05489 -0.00507 0.00000 -0.04145 -0.04137 3.01351 Item Value Threshold Converged? Maximum Force 0.021138 0.000450 NO RMS Force 0.005740 0.000300 NO Maximum Displacement 0.100348 0.001800 NO RMS Displacement 0.026733 0.001200 NO Predicted change in Energy=-1.112055D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500366 -1.899098 1.164602 2 1 0 -1.532988 -2.972505 1.198856 3 1 0 -1.603285 -1.381648 2.097105 4 6 0 -1.654617 -1.246764 -0.039163 5 1 0 -1.742586 -0.174950 -0.038188 6 6 0 -1.541770 -1.900280 -1.244712 7 1 0 -1.565541 -2.973511 -1.275940 8 1 0 -1.666768 -1.384453 -2.174670 9 6 0 0.585212 -1.776028 -1.301808 10 1 0 0.601468 -0.702790 -1.334249 11 1 0 0.679210 -2.291463 -2.236233 12 6 0 0.748366 -2.429452 -0.101929 13 1 0 0.846325 -3.500351 -0.105239 14 6 0 0.632759 -1.778571 1.107135 15 1 0 0.776990 -2.292692 2.036081 16 1 0 0.653156 -0.705511 1.137035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074449 0.000000 3 H 1.071404 1.828283 0.000000 4 C 1.377819 2.127362 2.141138 0.000000 5 H 2.116143 3.066028 2.456624 1.075419 0.000000 6 C 2.409671 2.668477 3.382382 1.375924 2.114898 7 H 2.667370 2.475011 3.729998 2.125843 3.065179 8 H 3.382793 3.731017 4.272247 2.139975 2.456257 9 C 3.232331 3.488789 4.061732 2.625115 3.094969 10 H 3.477516 4.015486 4.134727 2.657644 2.730014 11 H 4.058348 4.142158 4.981502 3.371240 3.895655 12 C 2.634800 2.681702 3.385839 2.678996 3.360311 13 H 3.111827 2.764130 3.916607 3.367155 4.214884 14 C 2.137299 2.474742 2.477393 2.613217 3.086362 15 H 2.469968 2.549331 2.549398 3.363527 3.890461 16 H 2.462330 3.149970 2.543702 2.646170 2.720703 6 7 8 9 10 6 C 0.000000 7 H 1.073948 0.000000 8 H 1.070758 1.828405 0.000000 9 C 2.131373 2.461783 2.446759 0.000000 10 H 2.456720 3.139348 2.513139 1.073851 0.000000 11 H 2.463512 2.535006 2.515963 1.071289 1.828525 12 C 2.613561 2.651126 3.349798 1.375970 2.126395 13 H 3.092187 2.732251 3.882679 2.115005 3.065415 14 C 3.205397 3.455351 4.026585 2.409413 2.668078 15 H 4.036612 4.113447 4.952501 3.383079 3.730646 16 H 3.452230 3.986087 4.100048 2.664316 2.471826 11 12 13 14 15 11 H 0.000000 12 C 2.139878 0.000000 13 H 2.455702 1.075375 0.000000 14 C 3.382798 1.377986 2.116598 0.000000 15 H 4.273433 2.142570 2.459370 1.071477 0.000000 16 H 3.727581 2.125105 3.064587 1.073671 1.828322 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 -1.478755 0.603706 0.260168 2 1 0 -1.343568 0.712507 1.320512 3 1 0 -2.096939 1.331169 -0.226197 4 6 0 -1.149784 -0.584802 -0.354333 5 1 0 -1.405629 -0.718724 -1.390255 6 6 0 -0.370634 -1.536055 0.263090 7 1 0 -0.196745 -1.480772 1.321424 8 1 0 -0.123518 -2.457985 -0.222195 9 6 0 1.473583 -0.604766 -0.260660 10 1 0 1.323422 -0.719593 -1.317743 11 1 0 2.084635 -1.338261 0.225407 12 6 0 1.154333 0.584571 0.353222 13 1 0 1.419765 0.721017 1.386352 14 6 0 0.371571 1.537859 -0.261084 15 1 0 0.141268 2.467723 0.218891 16 1 0 0.195425 1.479848 -1.318617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5302758 4.1032735 2.5272427 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6524236274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602137455 A.U. after 14 cycles Convg = 0.6960D-08 -V/T = 2.0012 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 0.021117126 0.008067976 -0.006735960 2 1 -0.005178321 0.002028950 0.002173161 3 1 -0.005321036 -0.000122624 0.000694680 4 6 -0.048655134 0.000660639 0.001416496 5 1 0.000850692 -0.000018085 -0.000001605 6 6 0.020821540 0.008119552 0.003980364 7 1 -0.006152802 0.001744973 -0.002178729 8 1 -0.006991192 -0.000090493 -0.000859717 9 6 -0.021155354 -0.008239324 0.005802292 10 1 0.006193569 -0.001656092 -0.002331288 11 1 0.006109515 0.000270925 -0.000835613 12 6 0.047990517 -0.000702227 0.000841346 13 1 -0.000860694 -0.000001534 -0.000009745 14 6 -0.020638265 -0.008797574 -0.004664686 15 1 0.005823728 0.000207068 0.000325291 16 1 0.006046113 -0.001472131 0.002383712 ------------------------------------------------------------------- Cartesian Forces: Max 0.048655134 RMS 0.012199954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015467788 RMS 0.004209519 Search for a saddle point. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04637 0.00808 0.01038 0.01379 0.01404 Eigenvalues --- 0.01761 0.01943 0.02106 0.02157 0.02220 Eigenvalues --- 0.02353 0.02701 0.03101 0.03396 0.04165 Eigenvalues --- 0.04587 0.07334 0.10547 0.10668 0.10684 Eigenvalues --- 0.11905 0.11985 0.12095 0.12157 0.15021 Eigenvalues --- 0.15269 0.17660 0.17701 0.27220 0.36239 Eigenvalues --- 0.36666 0.37514 0.37950 0.38389 0.39077 Eigenvalues --- 0.39218 0.39417 0.39822 0.39985 0.44788 Eigenvalues --- 0.45641 0.509711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R5 D6 D8 D13 1 0.36991 -0.36081 0.22040 0.21364 0.21302 D11 D12 D15 D3 D4 1 0.20998 0.20838 0.20768 0.20580 0.20279 RFO step: Lambda0=3.977882351D-06 Lambda=-2.08520932D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.02433455 RMS(Int)= 0.00077252 Iteration 2 RMS(Cart)= 0.00056461 RMS(Int)= 0.00055795 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00055795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03042 0.00028 0.00000 -0.00052 -0.00045 2.02996 R2 2.02466 -0.00074 0.00000 0.00156 0.00159 2.02625 R3 2.60370 -0.00592 0.00000 0.00232 0.00228 2.60598 R4 4.97905 0.00347 0.00000 0.02449 0.02445 5.00350 R5 4.03891 -0.00307 0.00000 -0.05914 -0.05889 3.98002 R6 4.66756 0.00404 0.00000 0.01376 0.01373 4.68129 R7 4.65313 -0.00506 0.00000 -0.04648 -0.04681 4.60632 R8 5.06768 0.00222 0.00000 0.03120 0.03159 5.09927 R9 4.67658 -0.00515 0.00000 -0.04938 -0.04970 4.62688 R10 4.68160 0.00351 0.00000 0.00764 0.00758 4.68918 R11 2.03225 -0.00009 0.00000 -0.00011 -0.00011 2.03214 R12 2.60012 -0.00494 0.00000 0.00282 0.00274 2.60286 R13 4.96075 0.00383 0.00000 0.02920 0.02918 4.98992 R14 5.02222 0.00275 0.00000 0.03850 0.03893 5.06115 R15 5.06257 0.01547 0.00000 0.11445 0.11398 5.17655 R16 4.93827 0.00463 0.00000 0.03565 0.03558 4.97384 R17 5.00054 0.00326 0.00000 0.04505 0.04544 5.04598 R18 2.02947 0.00020 0.00000 -0.00053 -0.00046 2.02900 R19 2.02344 -0.00083 0.00000 0.00142 0.00146 2.02490 R20 4.02771 -0.00311 0.00000 -0.05337 -0.05310 3.97461 R21 4.64253 -0.00459 0.00000 -0.04101 -0.04133 4.60120 R22 4.65536 0.00383 0.00000 0.01602 0.01593 4.67129 R23 4.93891 0.00480 0.00000 0.03665 0.03666 4.97557 R24 4.65210 -0.00495 0.00000 -0.04434 -0.04464 4.60745 R25 5.00990 0.00320 0.00000 0.04280 0.04318 5.05309 R26 4.62371 0.00475 0.00000 0.02634 0.02625 4.64996 R27 2.02929 0.00017 0.00000 -0.00049 -0.00043 2.02886 R28 2.02444 -0.00081 0.00000 0.00137 0.00142 2.02586 R29 2.60021 -0.00492 0.00000 0.00274 0.00265 2.60285 R30 2.03216 -0.00008 0.00000 -0.00011 -0.00011 2.03205 R31 2.60402 -0.00583 0.00000 0.00245 0.00239 2.60640 R32 2.02480 -0.00108 0.00000 0.00126 0.00128 2.02608 R33 2.02894 0.00048 0.00000 -0.00015 -0.00008 2.02887 A1 2.03961 -0.00068 0.00000 -0.00844 -0.00951 2.03010 A2 2.09145 -0.00039 0.00000 -0.00568 -0.00702 2.08444 A3 2.11881 -0.00101 0.00000 -0.00725 -0.00827 2.11054 A4 2.07172 0.00049 0.00000 0.00130 0.00121 2.07293 A5 2.13109 -0.00161 0.00000 -0.00827 -0.00925 2.12184 A6 2.07245 0.00047 0.00000 0.00095 0.00086 2.07331 A7 2.09245 -0.00073 0.00000 -0.00582 -0.00721 2.08523 A8 2.12067 -0.00075 0.00000 -0.00661 -0.00770 2.11296 A9 2.04158 -0.00051 0.00000 -0.00784 -0.00898 2.03260 A10 2.04113 -0.00062 0.00000 -0.00785 -0.00896 2.03217 A11 2.09343 -0.00060 0.00000 -0.00598 -0.00738 2.08604 A12 2.11968 -0.00082 0.00000 -0.00653 -0.00760 2.11207 A13 2.07262 0.00049 0.00000 0.00113 0.00103 2.07365 A14 2.13042 -0.00169 0.00000 -0.00836 -0.00934 2.12109 A15 2.07227 0.00056 0.00000 0.00122 0.00113 2.07340 A16 2.12089 -0.00098 0.00000 -0.00766 -0.00867 2.11221 A17 2.08853 -0.00047 0.00000 -0.00519 -0.00653 2.08200 A18 2.04076 -0.00059 0.00000 -0.00842 -0.00949 2.03126 D1 3.00943 -0.00412 0.00000 -0.03934 -0.03917 2.97026 D2 -0.26890 -0.00963 0.00000 -0.09092 -0.09061 -0.35952 D3 0.15087 0.00461 0.00000 0.05075 0.05056 0.20142 D4 -3.12747 -0.00089 0.00000 -0.00083 -0.00089 -3.12835 D5 0.25827 0.00949 0.00000 0.09074 0.09042 0.34869 D6 3.13794 0.00043 0.00000 -0.00179 -0.00176 3.13618 D7 -3.02012 0.00399 0.00000 0.03917 0.03899 -2.98113 D8 -0.14045 -0.00507 0.00000 -0.05336 -0.05319 -0.19364 D9 -3.01597 0.00417 0.00000 0.03945 0.03925 -2.97672 D10 0.26190 0.00967 0.00000 0.09110 0.09077 0.35266 D11 -0.13841 -0.00507 0.00000 -0.05273 -0.05256 -0.19097 D12 3.13946 0.00043 0.00000 -0.00107 -0.00105 3.13841 D13 -3.12430 -0.00086 0.00000 -0.00036 -0.00044 -3.12474 D14 -0.26433 -0.00945 0.00000 -0.09041 -0.09011 -0.35444 D15 0.15354 0.00464 0.00000 0.05129 0.05108 0.20462 D16 3.01351 -0.00395 0.00000 -0.03876 -0.03860 2.97491 Item Value Threshold Converged? Maximum Force 0.015468 0.000450 NO RMS Force 0.004210 0.000300 NO Maximum Displacement 0.093078 0.001800 NO RMS Displacement 0.024417 0.001200 NO Predicted change in Energy=-8.233238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484261 -1.884835 1.160622 2 1 0 -1.532879 -2.957376 1.195529 3 1 0 -1.618779 -1.372305 2.092785 4 6 0 -1.683460 -1.236242 -0.039943 5 1 0 -1.791841 -0.166357 -0.038467 6 6 0 -1.529430 -1.885752 -1.244753 7 1 0 -1.569141 -2.958276 -1.275615 8 1 0 -1.691090 -1.375102 -2.172805 9 6 0 0.571008 -1.790423 -1.298030 10 1 0 0.605307 -0.717840 -1.330599 11 1 0 0.698404 -2.300577 -2.232257 12 6 0 0.776432 -2.440003 -0.100951 13 1 0 0.892867 -3.508989 -0.104727 14 6 0 0.619190 -1.793066 1.106971 15 1 0 0.796110 -2.302389 2.033687 16 1 0 0.657128 -0.720534 1.137233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074209 0.000000 3 H 1.072246 1.823430 0.000000 4 C 1.379024 2.123998 2.138043 0.000000 5 H 2.117921 3.062613 2.454893 1.075362 0.000000 6 C 2.405799 2.665214 3.377983 1.377373 2.116673 7 H 2.663593 2.471411 3.723424 2.122582 3.061853 8 H 3.378512 3.724822 4.266205 2.137392 2.454917 9 C 3.205934 3.464961 4.058031 2.640554 3.131636 10 H 3.454613 3.996083 4.134542 2.678244 2.778499 11 H 4.055675 4.142430 4.993698 3.407687 3.945749 12 C 2.647737 2.698417 3.418990 2.739312 3.430655 13 H 3.144793 2.806989 3.962682 3.436137 4.287801 14 C 2.106135 2.448440 2.481406 2.632045 3.125905 15 H 2.477234 2.560411 2.588482 3.403656 3.943849 16 H 2.437559 3.130973 2.552967 2.670216 2.772514 6 7 8 9 10 6 C 0.000000 7 H 1.073702 0.000000 8 H 1.071532 1.823804 0.000000 9 C 2.103274 2.438159 2.460653 0.000000 10 H 2.434849 3.122627 2.532735 1.073625 0.000000 11 H 2.471940 2.547448 2.563147 1.072040 1.823928 12 C 2.632960 2.673978 3.393415 1.377371 2.123008 13 H 3.130827 2.781321 3.937925 2.116845 3.062020 14 C 3.186811 3.438492 4.033488 2.405485 2.664217 15 H 4.041026 4.120204 4.973993 3.378330 3.723656 16 H 3.436950 3.973110 4.110833 2.661313 2.468377 11 12 13 14 15 11 H 0.000000 12 C 2.137287 0.000000 13 H 2.454477 1.075315 0.000000 14 C 3.378504 1.379249 2.118373 0.000000 15 H 4.267063 2.139159 2.457247 1.072153 0.000000 16 H 3.721788 2.122241 3.061621 1.073630 1.823516 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 -1.217483 1.011355 0.262761 2 1 0 -1.052185 1.076373 1.322182 3 1 0 -1.632688 1.880773 -0.207803 4 6 0 -1.306959 -0.228527 -0.334227 5 1 0 -1.629428 -0.287785 -1.358388 6 6 0 -0.791976 -1.356514 0.265434 7 1 0 -0.605323 -1.354302 1.322785 8 1 0 -0.870401 -2.316774 -0.203532 9 6 0 1.214117 -1.010632 -0.263453 10 1 0 1.034618 -1.076096 -1.319940 11 1 0 1.622407 -1.883525 0.206257 12 6 0 1.310447 0.227059 0.333199 13 1 0 1.640908 0.285567 1.354803 14 6 0 0.792300 1.357580 -0.263269 15 1 0 0.885355 2.319398 0.201230 16 1 0 0.604062 1.354440 -1.320263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5599485 4.0753357 2.5141790 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4968982821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.610270856 A.U. after 14 cycles Convg = 0.4815D-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 0.016117745 0.005141249 -0.004190250 2 1 -0.004015655 0.001592775 0.002169224 3 1 -0.003435635 -0.000191347 0.000686692 4 6 -0.035273992 0.000650096 0.000822929 5 1 0.000743880 0.000062534 0.000007267 6 6 0.015682088 0.005252519 0.002475975 7 1 -0.004880215 0.001321659 -0.002211275 8 1 -0.004678293 -0.000123651 -0.000901033 9 6 -0.015870550 -0.005359109 0.003726228 10 1 0.004847095 -0.001265818 -0.002345957 11 1 0.004037665 0.000285050 -0.000820239 12 6 0.034695779 -0.000687647 0.000468891 13 1 -0.000750235 -0.000078120 0.000009745 14 6 -0.015830840 -0.005606513 -0.002758584 15 1 0.003785846 0.000207283 0.000519257 16 1 0.004825316 -0.001200960 0.002341131 ------------------------------------------------------------------- Cartesian Forces: Max 0.035273992 RMS 0.008897428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010422047 RMS 0.002899319 Search for a saddle point. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04611 0.00853 0.01038 0.01378 0.01402 Eigenvalues --- 0.01720 0.01937 0.02100 0.02156 0.02205 Eigenvalues --- 0.02391 0.02695 0.03290 0.03388 0.04161 Eigenvalues --- 0.04552 0.07211 0.10357 0.10478 0.10577 Eigenvalues --- 0.11687 0.11796 0.11933 0.11997 0.14951 Eigenvalues --- 0.15200 0.17578 0.17653 0.27180 0.36219 Eigenvalues --- 0.36555 0.37386 0.37904 0.38290 0.39073 Eigenvalues --- 0.39133 0.39397 0.39813 0.39977 0.44591 Eigenvalues --- 0.45619 0.509391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R5 D6 D13 D8 1 0.36970 -0.36205 0.21886 0.21141 0.21091 D11 D12 D15 D3 D4 1 0.20717 0.20692 0.20598 0.20405 0.20130 RFO step: Lambda0=2.250081830D-07 Lambda=-1.27025439D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.02198346 RMS(Int)= 0.00070811 Iteration 2 RMS(Cart)= 0.00048857 RMS(Int)= 0.00052366 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00052366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02996 0.00007 0.00000 -0.00049 -0.00041 2.02955 R2 2.02625 -0.00013 0.00000 0.00220 0.00216 2.02841 R3 2.60598 -0.00274 0.00000 0.00473 0.00479 2.61076 R4 5.00350 0.00248 0.00000 0.02248 0.02233 5.02582 R5 3.98002 -0.00270 0.00000 -0.05838 -0.05811 3.92191 R6 4.68129 0.00235 0.00000 0.00212 0.00223 4.68352 R7 4.60632 -0.00363 0.00000 -0.03945 -0.03974 4.56658 R8 5.09927 0.00212 0.00000 0.04125 0.04156 5.14083 R9 4.62688 -0.00375 0.00000 -0.04423 -0.04451 4.58237 R10 4.68918 0.00197 0.00000 -0.00275 -0.00267 4.68651 R11 2.03214 -0.00001 0.00000 0.00001 0.00001 2.03215 R12 2.60286 -0.00223 0.00000 0.00579 0.00582 2.60867 R13 4.98992 0.00275 0.00000 0.02706 0.02691 5.01684 R14 5.06115 0.00257 0.00000 0.05129 0.05164 5.11278 R15 5.17655 0.01042 0.00000 0.10508 0.10460 5.28115 R16 4.97384 0.00331 0.00000 0.03369 0.03350 5.00735 R17 5.04598 0.00295 0.00000 0.05754 0.05786 5.10384 R18 2.02900 0.00005 0.00000 -0.00034 -0.00028 2.02873 R19 2.02490 -0.00013 0.00000 0.00236 0.00233 2.02723 R20 3.97461 -0.00264 0.00000 -0.05541 -0.05512 3.91949 R21 4.60120 -0.00329 0.00000 -0.03621 -0.03651 4.56469 R22 4.67129 0.00229 0.00000 0.00538 0.00543 4.67672 R23 4.97557 0.00341 0.00000 0.03365 0.03354 5.00911 R24 4.60745 -0.00354 0.00000 -0.03928 -0.03954 4.56791 R25 5.05309 0.00288 0.00000 0.05492 0.05522 5.10831 R26 4.64996 0.00296 0.00000 0.01512 0.01518 4.66514 R27 2.02886 0.00003 0.00000 -0.00027 -0.00020 2.02866 R28 2.02586 -0.00017 0.00000 0.00212 0.00209 2.02795 R29 2.60285 -0.00219 0.00000 0.00574 0.00576 2.60862 R30 2.03205 0.00000 0.00000 0.00002 0.00002 2.03207 R31 2.60640 -0.00270 0.00000 0.00474 0.00478 2.61118 R32 2.02608 -0.00028 0.00000 0.00215 0.00208 2.02816 R33 2.02887 0.00018 0.00000 -0.00016 -0.00009 2.02878 A1 2.03010 -0.00083 0.00000 -0.01202 -0.01300 2.01711 A2 2.08444 -0.00034 0.00000 -0.00430 -0.00545 2.07899 A3 2.11054 -0.00080 0.00000 -0.01012 -0.01097 2.09957 A4 2.07293 0.00025 0.00000 -0.00087 -0.00105 2.07188 A5 2.12184 -0.00116 0.00000 -0.00705 -0.00811 2.11373 A6 2.07331 0.00026 0.00000 -0.00124 -0.00143 2.07188 A7 2.08523 -0.00052 0.00000 -0.00468 -0.00596 2.07927 A8 2.11296 -0.00068 0.00000 -0.01023 -0.01123 2.10173 A9 2.03260 -0.00074 0.00000 -0.01200 -0.01313 2.01947 A10 2.03217 -0.00081 0.00000 -0.01195 -0.01305 2.01912 A11 2.08604 -0.00045 0.00000 -0.00490 -0.00620 2.07985 A12 2.11207 -0.00071 0.00000 -0.00998 -0.01096 2.10112 A13 2.07365 0.00026 0.00000 -0.00115 -0.00134 2.07231 A14 2.12109 -0.00120 0.00000 -0.00703 -0.00809 2.11300 A15 2.07340 0.00029 0.00000 -0.00099 -0.00118 2.07223 A16 2.11221 -0.00079 0.00000 -0.01060 -0.01143 2.10078 A17 2.08200 -0.00037 0.00000 -0.00364 -0.00481 2.07719 A18 2.03126 -0.00078 0.00000 -0.01216 -0.01313 2.01813 D1 2.97026 -0.00287 0.00000 -0.03566 -0.03544 2.93482 D2 -0.35952 -0.00685 0.00000 -0.09223 -0.09200 -0.45152 D3 0.20142 0.00338 0.00000 0.04841 0.04817 0.24959 D4 -3.12835 -0.00060 0.00000 -0.00817 -0.00839 -3.13675 D5 0.34869 0.00678 0.00000 0.09393 0.09365 0.44235 D6 3.13618 0.00031 0.00000 0.00375 0.00398 3.14016 D7 -2.98113 0.00280 0.00000 0.03738 0.03713 -2.94399 D8 -0.19364 -0.00367 0.00000 -0.05280 -0.05254 -0.24618 D9 -2.97672 0.00290 0.00000 0.03679 0.03653 -2.94018 D10 0.35266 0.00688 0.00000 0.09350 0.09322 0.44589 D11 -0.19097 -0.00368 0.00000 -0.05270 -0.05245 -0.24342 D12 3.13841 0.00030 0.00000 0.00402 0.00424 -3.14054 D13 -3.12474 -0.00060 0.00000 -0.00840 -0.00864 -3.13338 D14 -0.35444 -0.00675 0.00000 -0.09261 -0.09238 -0.44681 D15 0.20462 0.00338 0.00000 0.04833 0.04806 0.25268 D16 2.97491 -0.00277 0.00000 -0.03589 -0.03567 2.93924 Item Value Threshold Converged? Maximum Force 0.010422 0.000450 NO RMS Force 0.002899 0.000300 NO Maximum Displacement 0.083623 0.001800 NO RMS Displacement 0.022023 0.001200 NO Predicted change in Energy=-5.478687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468066 -1.872715 1.158175 2 1 0 -1.533270 -2.943909 1.199970 3 1 0 -1.628934 -1.362097 2.088525 4 6 0 -1.712011 -1.230622 -0.040536 5 1 0 -1.836092 -0.162438 -0.038482 6 6 0 -1.516265 -1.873157 -1.246552 7 1 0 -1.574560 -2.944493 -1.283483 8 1 0 -1.710428 -1.364435 -2.170847 9 6 0 0.556056 -1.802857 -1.296065 10 1 0 0.610562 -0.731444 -1.335361 11 1 0 0.712963 -2.311101 -2.228110 12 6 0 0.803995 -2.445667 -0.099870 13 1 0 0.933661 -3.513140 -0.103801 14 6 0 0.605621 -1.805135 1.108298 15 1 0 0.809164 -2.313123 2.031551 16 1 0 0.663169 -0.733732 1.145269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073990 0.000000 3 H 1.073388 1.816813 0.000000 4 C 1.381557 2.122770 2.134734 0.000000 5 H 2.119546 3.059746 2.450766 1.075368 0.000000 6 C 2.405209 2.670630 3.375887 1.380450 2.118557 7 H 2.668659 2.483796 3.725234 2.121594 3.059126 8 H 3.376310 3.726731 4.260152 2.134510 2.451034 9 C 3.182019 3.449271 4.052642 2.654795 3.161466 10 H 3.441063 3.989852 4.139573 2.705568 2.826974 11 H 4.051666 4.147016 5.001843 3.439973 3.988597 12 C 2.659551 2.720411 3.447077 2.794663 3.490984 13 H 3.170468 2.847734 4.000021 3.494778 4.347758 14 C 2.075387 2.424884 2.479992 2.649774 3.158404 15 H 2.478411 2.564452 2.617636 3.438266 3.988466 16 H 2.416528 3.116443 2.557012 2.700835 2.823818 6 7 8 9 10 6 C 0.000000 7 H 1.073556 0.000000 8 H 1.072763 1.817266 0.000000 9 C 2.074104 2.417233 2.468686 0.000000 10 H 2.415531 3.110472 2.546706 1.073518 0.000000 11 H 2.474815 2.554657 2.602361 1.073144 1.817361 12 C 2.650708 2.703200 3.432249 1.380421 2.121889 13 H 3.161892 2.829520 3.985075 2.118761 3.059243 14 C 3.170543 3.431026 4.038699 2.404875 2.669139 15 H 4.043161 4.131612 4.990842 3.376013 3.725218 16 H 3.430601 3.974132 4.126545 2.667323 2.481189 11 12 13 14 15 11 H 0.000000 12 C 2.134432 0.000000 13 H 2.450775 1.075326 0.000000 14 C 3.376262 1.381776 2.119924 0.000000 15 H 4.260748 2.135545 2.452604 1.073256 0.000000 16 H 3.724279 2.121538 3.059158 1.073583 1.816944 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 -1.091676 1.128465 0.262650 2 1 0 -0.922318 1.182460 1.321828 3 1 0 -1.448567 2.030880 -0.196083 4 6 0 -1.356977 -0.098623 -0.314036 5 1 0 -1.713556 -0.126523 -1.328181 6 6 0 -0.911032 -1.269950 0.264556 7 1 0 -0.727494 -1.293684 1.322040 8 1 0 -1.124494 -2.216926 -0.192052 9 6 0 1.089742 -1.127660 -0.263237 10 1 0 0.909716 -1.180165 -1.320249 11 1 0 1.442425 -2.032172 0.194052 12 6 0 1.359318 0.097309 0.313254 13 1 0 1.721338 0.123847 1.325462 14 6 0 0.911059 1.270568 -0.262795 15 1 0 1.133563 2.217366 0.191015 16 1 0 0.726778 1.294270 -1.320178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5812302 4.0532805 2.4996048 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2830558107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615682135 A.U. after 13 cycles Convg = 0.9084D-08 -V/T = 2.0014 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 0.010441748 0.002760739 -0.002283154 2 1 -0.002770735 0.001026284 0.001773777 3 1 -0.001738470 -0.000180735 0.000590230 4 6 -0.022122906 0.000338534 0.000418889 5 1 0.000459757 0.000109454 0.000018502 6 6 0.010111078 0.002803153 0.001440762 7 1 -0.003453865 0.000801715 -0.001846761 8 1 -0.002482714 -0.000097991 -0.000810152 9 6 -0.010204908 -0.002880032 0.002129535 10 1 0.003383364 -0.000782970 -0.001949413 11 1 0.002110335 0.000218822 -0.000716610 12 6 0.021688522 -0.000369222 0.000239024 13 1 -0.000461448 -0.000119435 0.000020263 14 6 -0.010310115 -0.003019123 -0.001473088 15 1 0.001928596 0.000164644 0.000544864 16 1 0.003421762 -0.000773839 0.001903331 ------------------------------------------------------------------- Cartesian Forces: Max 0.022122906 RMS 0.005605570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005996450 RMS 0.001742849 Search for a saddle point. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.04578 0.00866 0.01037 0.01377 0.01399 Eigenvalues --- 0.01672 0.01929 0.02092 0.02154 0.02186 Eigenvalues --- 0.02430 0.02686 0.03345 0.03472 0.04157 Eigenvalues --- 0.04519 0.07020 0.10091 0.10196 0.10460 Eigenvalues --- 0.11474 0.11595 0.11769 0.11830 0.14856 Eigenvalues --- 0.15104 0.17456 0.17628 0.27128 0.36198 Eigenvalues --- 0.36422 0.37252 0.37859 0.38188 0.39039 Eigenvalues --- 0.39074 0.39378 0.39807 0.39971 0.44386 Eigenvalues --- 0.45591 0.508431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R5 D6 D13 D8 1 0.36991 -0.36317 0.21693 0.20932 0.20787 D12 D11 D15 D3 D4 1 0.20505 0.20403 0.20360 0.20166 0.19936 RFO step: Lambda0=9.742790626D-09 Lambda=-5.95525602D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.02021565 RMS(Int)= 0.00062697 Iteration 2 RMS(Cart)= 0.00043668 RMS(Int)= 0.00045976 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00045976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02955 -0.00002 0.00000 -0.00012 -0.00005 2.02949 R2 2.02841 0.00023 0.00000 0.00248 0.00238 2.03079 R3 2.61076 -0.00082 0.00000 0.00658 0.00671 2.61747 R4 5.02582 0.00153 0.00000 0.02006 0.01984 5.04566 R5 3.92191 -0.00193 0.00000 -0.05548 -0.05519 3.86672 R6 4.68352 0.00103 0.00000 -0.01265 -0.01245 4.67107 R7 4.56658 -0.00217 0.00000 -0.02831 -0.02856 4.53801 R8 5.14083 0.00171 0.00000 0.05223 0.05246 5.19330 R9 4.58237 -0.00229 0.00000 -0.03569 -0.03593 4.54644 R10 4.68651 0.00081 0.00000 -0.01538 -0.01521 4.67130 R11 2.03215 0.00006 0.00000 0.00024 0.00024 2.03239 R12 2.60867 -0.00058 0.00000 0.00797 0.00808 2.61675 R13 5.01684 0.00170 0.00000 0.02471 0.02445 5.04128 R14 5.11278 0.00205 0.00000 0.06574 0.06602 5.17880 R15 5.28115 0.00600 0.00000 0.09355 0.09313 5.37428 R16 5.00735 0.00202 0.00000 0.03090 0.03062 5.03796 R17 5.10384 0.00229 0.00000 0.07136 0.07162 5.17546 R18 2.02873 -0.00001 0.00000 0.00021 0.00027 2.02900 R19 2.02723 0.00031 0.00000 0.00300 0.00289 2.03012 R20 3.91949 -0.00186 0.00000 -0.05442 -0.05413 3.86535 R21 4.56469 -0.00196 0.00000 -0.02680 -0.02706 4.53763 R22 4.67672 0.00103 0.00000 -0.00856 -0.00839 4.66833 R23 5.00911 0.00206 0.00000 0.02981 0.02959 5.03870 R24 4.56791 -0.00209 0.00000 -0.02932 -0.02954 4.53836 R25 5.10831 0.00223 0.00000 0.06835 0.06858 5.17688 R26 4.66514 0.00142 0.00000 -0.00064 -0.00046 4.66468 R27 2.02866 -0.00003 0.00000 0.00029 0.00035 2.02901 R28 2.02795 0.00025 0.00000 0.00260 0.00250 2.03045 R29 2.60862 -0.00053 0.00000 0.00798 0.00809 2.61671 R30 2.03207 0.00006 0.00000 0.00027 0.00027 2.03234 R31 2.61118 -0.00082 0.00000 0.00642 0.00653 2.61771 R32 2.02816 0.00018 0.00000 0.00259 0.00247 2.03063 R33 2.02878 0.00004 0.00000 0.00023 0.00030 2.02908 A1 2.01711 -0.00076 0.00000 -0.01485 -0.01563 2.00147 A2 2.07899 -0.00021 0.00000 -0.00250 -0.00340 2.07558 A3 2.09957 -0.00047 0.00000 -0.01152 -0.01212 2.08745 A4 2.07188 0.00006 0.00000 -0.00337 -0.00364 2.06824 A5 2.11373 -0.00069 0.00000 -0.00586 -0.00700 2.10674 A6 2.07188 0.00009 0.00000 -0.00357 -0.00384 2.06803 A7 2.07927 -0.00026 0.00000 -0.00293 -0.00399 2.07528 A8 2.10173 -0.00043 0.00000 -0.01249 -0.01326 2.08848 A9 2.01947 -0.00075 0.00000 -0.01565 -0.01663 2.00284 A10 2.01912 -0.00078 0.00000 -0.01553 -0.01648 2.00264 A11 2.07985 -0.00024 0.00000 -0.00319 -0.00426 2.07559 A12 2.10112 -0.00044 0.00000 -0.01216 -0.01290 2.08821 A13 2.07231 0.00008 0.00000 -0.00367 -0.00395 2.06836 A14 2.11300 -0.00070 0.00000 -0.00567 -0.00679 2.10620 A15 2.07223 0.00008 0.00000 -0.00349 -0.00376 2.06846 A16 2.10078 -0.00047 0.00000 -0.01207 -0.01265 2.08813 A17 2.07719 -0.00021 0.00000 -0.00169 -0.00261 2.07459 A18 2.01813 -0.00074 0.00000 -0.01517 -0.01596 2.00217 D1 2.93482 -0.00169 0.00000 -0.03228 -0.03206 2.90277 D2 -0.45152 -0.00419 0.00000 -0.09268 -0.09252 -0.54404 D3 0.24959 0.00204 0.00000 0.04245 0.04220 0.29179 D4 -3.13675 -0.00046 0.00000 -0.01795 -0.01827 3.12817 D5 0.44235 0.00418 0.00000 0.09654 0.09633 0.53868 D6 3.14016 0.00032 0.00000 0.01386 0.01421 -3.12881 D7 -2.94399 0.00167 0.00000 0.03617 0.03590 -2.90809 D8 -0.24618 -0.00219 0.00000 -0.04652 -0.04622 -0.29240 D9 -2.94018 0.00171 0.00000 0.03457 0.03430 -2.90588 D10 0.44589 0.00421 0.00000 0.09511 0.09489 0.54078 D11 -0.24342 -0.00221 0.00000 -0.04744 -0.04715 -0.29057 D12 -3.14054 0.00030 0.00000 0.01310 0.01344 -3.12709 D13 -3.13338 -0.00048 0.00000 -0.01918 -0.01951 3.13029 D14 -0.44681 -0.00416 0.00000 -0.09429 -0.09412 -0.54094 D15 0.25268 0.00203 0.00000 0.04138 0.04110 0.29378 D16 2.93924 -0.00166 0.00000 -0.03373 -0.03350 2.90574 Item Value Threshold Converged? Maximum Force 0.005996 0.000450 NO RMS Force 0.001743 0.000300 NO Maximum Displacement 0.073116 0.001800 NO RMS Displacement 0.020245 0.001200 NO Predicted change in Energy=-2.927553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452453 -1.863517 1.157173 2 1 0 -1.534766 -2.932887 1.212556 3 1 0 -1.631792 -1.351103 2.084608 4 6 0 -1.740006 -1.230686 -0.040892 5 1 0 -1.874783 -0.163673 -0.038257 6 6 0 -1.503077 -1.863537 -1.249540 7 1 0 -1.582819 -2.933094 -1.299733 8 1 0 -1.721342 -1.352537 -2.168968 9 6 0 0.541219 -1.812324 -1.295682 10 1 0 0.618162 -0.742710 -1.349049 11 1 0 0.720009 -2.322939 -2.224009 12 6 0 0.830690 -2.445671 -0.098818 13 1 0 0.968003 -3.512329 -0.102611 14 6 0 0.592600 -1.813885 1.110740 15 1 0 0.813729 -2.324880 2.029800 16 1 0 0.672190 -0.744295 1.161363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073962 0.000000 3 H 1.074647 1.808848 0.000000 4 C 1.385107 2.123851 2.131657 0.000000 5 H 2.120586 3.057563 2.444502 1.075494 0.000000 6 C 2.407246 2.684479 3.375752 1.384726 2.120120 7 H 2.682793 2.512748 3.736156 2.123106 3.057164 8 H 3.375887 3.737248 4.254519 2.131643 2.444763 9 C 3.161305 3.443346 4.044881 2.667731 3.183745 10 H 3.438722 3.999224 4.149993 2.740502 2.875455 11 H 4.045127 4.155241 5.003960 3.465644 4.021553 12 C 2.670048 2.748174 3.468320 2.843944 3.539882 13 H 3.188141 2.886047 4.026631 3.541612 4.393071 14 C 2.046182 2.405871 2.471943 2.665976 3.182982 15 H 2.471824 2.559880 2.632835 3.465052 4.021912 16 H 2.401412 3.108570 2.555177 2.738737 2.874592 6 7 8 9 10 6 C 0.000000 7 H 1.073699 0.000000 8 H 1.074294 1.809121 0.000000 9 C 2.045458 2.401599 2.468444 0.000000 10 H 2.401210 3.105564 2.552927 1.073705 0.000000 11 H 2.470375 2.555307 2.627719 1.074469 1.809157 12 C 2.666366 2.739489 3.463138 1.384704 2.123281 13 H 3.184367 2.876683 4.020835 2.120279 3.057252 14 C 3.156778 3.434452 4.040254 2.406972 2.683027 15 H 4.041596 4.147186 5.000168 3.375767 3.736058 16 H 3.434667 3.991603 4.146089 2.682333 2.510994 11 12 13 14 15 11 H 0.000000 12 C 2.131607 0.000000 13 H 2.444684 1.075467 0.000000 14 C 3.375785 1.385234 2.120817 0.000000 15 H 4.254841 2.132110 2.445611 1.074562 0.000000 16 H 3.735659 2.123172 3.057311 1.073741 1.808995 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 -1.019224 1.180383 0.260212 2 1 0 -0.855030 1.238556 1.319952 3 1 0 -1.353927 2.095580 -0.192841 4 6 0 -1.390237 -0.033341 -0.294537 5 1 0 -1.767528 -0.043371 -1.301631 6 6 0 -0.958985 -1.226108 0.261155 7 1 0 -0.787448 -1.273283 1.320012 8 1 0 -1.247215 -2.157599 -0.189795 9 6 0 1.018269 -1.179959 -0.260606 10 1 0 0.848709 -1.236363 -1.319336 11 1 0 1.352065 -2.096082 0.190819 12 6 0 1.391320 0.032655 0.294197 13 1 0 1.771046 0.041641 1.300356 14 6 0 0.959144 1.226286 -0.260186 15 1 0 1.250173 2.157539 0.190095 16 1 0 0.787432 1.273883 -1.319039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930642 4.0371932 2.4844931 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0200780718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618575444 A.U. after 12 cycles Convg = 0.5906D-08 -V/T = 2.0015 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 0.004631729 0.000969836 -0.000800344 2 1 -0.001373175 0.000436481 0.000985990 3 1 -0.000479051 -0.000071647 0.000421453 4 6 -0.009526110 0.000041672 0.000173929 5 1 0.000057398 0.000103960 0.000021701 6 6 0.004563337 0.000910588 0.000571293 7 1 -0.001768296 0.000296906 -0.001060982 8 1 -0.000727454 -0.000009472 -0.000578324 9 6 -0.004598885 -0.000950085 0.000797977 10 1 0.001702857 -0.000307690 -0.001110939 11 1 0.000598095 0.000068249 -0.000520544 12 6 0.009309262 -0.000050181 0.000107309 13 1 -0.000054921 -0.000108475 0.000017123 14 6 -0.004614176 -0.001072292 -0.000521491 15 1 0.000542470 0.000055781 0.000429333 16 1 0.001736921 -0.000313630 0.001066516 ------------------------------------------------------------------- Cartesian Forces: Max 0.009526110 RMS 0.002441658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002286890 RMS 0.000745471 Search for a saddle point. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.04541 0.00866 0.01036 0.01375 0.01395 Eigenvalues --- 0.01633 0.01921 0.02082 0.02151 0.02166 Eigenvalues --- 0.02468 0.02675 0.03327 0.03538 0.04151 Eigenvalues --- 0.04493 0.06789 0.09767 0.09843 0.10332 Eigenvalues --- 0.11292 0.11407 0.11620 0.11668 0.14739 Eigenvalues --- 0.14979 0.17336 0.17602 0.27063 0.36168 Eigenvalues --- 0.36287 0.37135 0.37821 0.38098 0.38966 Eigenvalues --- 0.39070 0.39361 0.39801 0.39964 0.44187 Eigenvalues --- 0.45554 0.506751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R5 D6 D13 D8 1 0.37074 -0.36398 0.21460 0.20703 0.20482 D12 D11 D15 D3 D4 1 0.20279 0.20090 0.20055 0.19864 0.19726 RFO step: Lambda0=6.580222131D-11 Lambda=-1.40498694D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01727473 RMS(Int)= 0.00038270 Iteration 2 RMS(Cart)= 0.00030989 RMS(Int)= 0.00025439 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00025439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02949 -0.00002 0.00000 0.00041 0.00045 2.02994 R2 2.03079 0.00033 0.00000 0.00211 0.00202 2.03281 R3 2.61747 0.00013 0.00000 0.00677 0.00690 2.62437 R4 5.04566 0.00068 0.00000 0.01427 0.01409 5.05975 R5 3.86672 -0.00095 0.00000 -0.04266 -0.04244 3.82428 R6 4.67107 0.00021 0.00000 -0.02300 -0.02283 4.64824 R7 4.53801 -0.00089 0.00000 -0.01443 -0.01457 4.52344 R8 5.19330 0.00098 0.00000 0.05063 0.05074 5.24404 R9 4.54644 -0.00097 0.00000 -0.02262 -0.02275 4.52369 R10 4.67130 0.00014 0.00000 -0.02318 -0.02303 4.64826 R11 2.03239 0.00010 0.00000 0.00055 0.00055 2.03294 R12 2.61675 0.00024 0.00000 0.00789 0.00802 2.62478 R13 5.04128 0.00074 0.00000 0.01801 0.01779 5.05907 R14 5.17880 0.00116 0.00000 0.06465 0.06478 5.24358 R15 5.37428 0.00229 0.00000 0.06572 0.06546 5.43974 R16 5.03796 0.00087 0.00000 0.02214 0.02192 5.05988 R17 5.17546 0.00125 0.00000 0.06811 0.06824 5.24370 R18 2.02900 0.00001 0.00000 0.00088 0.00092 2.02992 R19 2.03012 0.00045 0.00000 0.00280 0.00270 2.03282 R20 3.86535 -0.00095 0.00000 -0.04262 -0.04241 3.82294 R21 4.53763 -0.00080 0.00000 -0.01407 -0.01422 4.52341 R22 4.66833 0.00020 0.00000 -0.02069 -0.02053 4.64780 R23 5.03870 0.00086 0.00000 0.02064 0.02043 5.05913 R24 4.53836 -0.00084 0.00000 -0.01524 -0.01537 4.52299 R25 5.17688 0.00122 0.00000 0.06615 0.06627 5.24315 R26 4.66468 0.00032 0.00000 -0.01685 -0.01667 4.64801 R27 2.02901 -0.00001 0.00000 0.00090 0.00095 2.02995 R28 2.03045 0.00040 0.00000 0.00243 0.00233 2.03278 R29 2.61671 0.00028 0.00000 0.00795 0.00809 2.62480 R30 2.03234 0.00010 0.00000 0.00059 0.00059 2.03293 R31 2.61771 0.00012 0.00000 0.00653 0.00665 2.62436 R32 2.03063 0.00033 0.00000 0.00227 0.00217 2.03280 R33 2.02908 0.00001 0.00000 0.00078 0.00083 2.02990 A1 2.00147 -0.00046 0.00000 -0.01352 -0.01389 1.98758 A2 2.07558 -0.00009 0.00000 -0.00043 -0.00086 2.07473 A3 2.08745 -0.00010 0.00000 -0.00932 -0.00955 2.07790 A4 2.06824 -0.00006 0.00000 -0.00483 -0.00501 2.06322 A5 2.10674 -0.00021 0.00000 -0.00336 -0.00412 2.10262 A6 2.06803 -0.00001 0.00000 -0.00472 -0.00489 2.06314 A7 2.07528 -0.00007 0.00000 -0.00038 -0.00089 2.07439 A8 2.08848 -0.00010 0.00000 -0.01048 -0.01078 2.07769 A9 2.00284 -0.00049 0.00000 -0.01474 -0.01522 1.98763 A10 2.00264 -0.00050 0.00000 -0.01464 -0.01510 1.98754 A11 2.07559 -0.00007 0.00000 -0.00066 -0.00118 2.07441 A12 2.08821 -0.00010 0.00000 -0.01023 -0.01053 2.07768 A13 2.06836 -0.00003 0.00000 -0.00499 -0.00517 2.06319 A14 2.10620 -0.00020 0.00000 -0.00297 -0.00372 2.10248 A15 2.06846 -0.00005 0.00000 -0.00495 -0.00513 2.06333 A16 2.08813 -0.00011 0.00000 -0.00987 -0.01010 2.07803 A17 2.07459 -0.00006 0.00000 0.00039 -0.00005 2.07454 A18 2.00217 -0.00047 0.00000 -0.01405 -0.01442 1.98775 D1 2.90277 -0.00071 0.00000 -0.02656 -0.02642 2.87634 D2 -0.54404 -0.00175 0.00000 -0.07508 -0.07503 -0.61907 D3 0.29179 0.00076 0.00000 0.02543 0.02528 0.31707 D4 3.12817 -0.00029 0.00000 -0.02309 -0.02332 3.10485 D5 0.53868 0.00177 0.00000 0.08033 0.08026 0.61894 D6 -3.12881 0.00026 0.00000 0.02266 0.02293 -3.10588 D7 -2.90809 0.00072 0.00000 0.03179 0.03164 -2.87645 D8 -0.29240 -0.00079 0.00000 -0.02588 -0.02569 -0.31809 D9 -2.90588 0.00072 0.00000 0.02973 0.02958 -2.87630 D10 0.54078 0.00178 0.00000 0.07831 0.07824 0.61902 D11 -0.29057 -0.00081 0.00000 -0.02772 -0.02754 -0.31811 D12 -3.12709 0.00024 0.00000 0.02086 0.02112 -3.10598 D13 3.13029 -0.00031 0.00000 -0.02502 -0.02526 3.10503 D14 -0.54094 -0.00177 0.00000 -0.07775 -0.07769 -0.61863 D15 0.29378 0.00074 0.00000 0.02357 0.02341 0.31719 D16 2.90574 -0.00072 0.00000 -0.02916 -0.02902 2.87672 Item Value Threshold Converged? Maximum Force 0.002287 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.055372 0.001800 NO RMS Displacement 0.017319 0.001200 NO Predicted change in Energy=-7.463365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440397 -1.858254 1.157902 2 1 0 -1.536720 -2.925702 1.229871 3 1 0 -1.627620 -1.340812 2.082225 4 6 0 -1.761897 -1.235237 -0.040905 5 1 0 -1.904085 -0.168895 -0.037780 6 6 0 -1.492622 -1.858153 -1.252808 7 1 0 -1.591963 -2.925603 -1.320332 8 1 0 -1.720697 -1.340770 -2.167944 9 6 0 0.529509 -1.817687 -1.296811 10 1 0 0.626077 -0.750217 -1.368216 11 1 0 0.717421 -2.334696 -2.221218 12 6 0 0.851292 -2.441152 -0.098052 13 1 0 0.993357 -3.507505 -0.101526 14 6 0 0.582452 -1.818422 1.113791 15 1 0 0.809781 -2.335978 2.029000 16 1 0 0.681675 -0.750981 1.181483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074198 0.000000 3 H 1.075719 1.801845 0.000000 4 C 1.388759 2.126792 2.129989 0.000000 5 H 2.120990 3.056449 2.438082 1.075785 0.000000 6 C 2.411276 2.702832 3.377619 1.388972 2.121129 7 H 2.702564 2.550802 3.753695 2.126770 3.056436 8 H 3.377515 3.753798 4.251187 2.130054 2.438139 9 C 3.147665 3.446901 4.037140 2.677142 3.197820 10 H 3.446641 4.020010 4.163351 2.774783 2.917141 11 H 4.037527 4.164187 5.000664 3.479884 4.041088 12 C 2.677504 2.775027 3.479851 2.878586 3.571959 13 H 3.198335 2.917602 4.041391 3.571876 4.421035 14 C 2.023721 2.393832 2.459754 2.677573 3.198424 15 H 2.459741 2.548028 2.633270 3.479894 4.041397 16 H 2.393700 3.106932 2.547956 2.774848 2.917462 6 7 8 9 10 6 C 0.000000 7 H 1.074187 0.000000 8 H 1.075721 1.801863 0.000000 9 C 2.023015 2.393465 2.459623 0.000000 10 H 2.393684 3.107136 2.548659 1.074205 0.000000 11 H 2.459512 2.548336 2.633467 1.075703 1.801813 12 C 2.677179 2.774555 3.480003 1.388984 2.126806 13 H 3.197797 2.916844 4.041152 2.121167 3.056475 14 C 3.147745 3.446575 4.037626 2.411184 2.702467 15 H 4.037281 4.163419 5.000809 3.377603 3.753594 16 H 3.446617 4.019638 4.163881 2.702399 2.550306 11 12 13 14 15 11 H 0.000000 12 C 2.130044 0.000000 13 H 2.438178 1.075780 0.000000 14 C 3.377431 1.388752 2.121046 0.000000 15 H 4.251221 2.130055 2.438302 1.075709 0.000000 16 H 3.753372 2.126654 3.056416 1.074178 1.801919 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 -0.978430 1.205810 0.256926 2 1 0 -0.822864 1.275816 1.317492 3 1 0 -1.301332 2.125806 -0.197510 4 6 0 -1.411971 0.000258 -0.279114 5 1 0 -1.800644 0.000175 -1.282232 6 6 0 -0.978514 -1.205467 0.257156 7 1 0 -0.822945 -1.274985 1.317743 8 1 0 -1.302420 -2.125381 -0.196735 9 6 0 0.978025 -1.205781 -0.257183 10 1 0 0.822678 -1.275219 -1.317826 11 1 0 1.301496 -2.125846 0.196670 12 6 0 1.411947 -0.000271 0.279226 13 1 0 1.800510 -0.000539 1.282381 14 6 0 0.978956 1.205403 -0.256967 15 1 0 1.302177 2.125375 0.197268 16 1 0 0.823272 1.275087 -1.317516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929701 4.0297152 2.4718056 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7590113609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619317693 A.U. after 12 cycles Convg = 0.4005D-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 0.000207067 -0.000032049 -0.000001602 2 1 -0.000111073 0.000023613 0.000071787 3 1 0.000036389 0.000065051 0.000158877 4 6 -0.000171169 -0.000056520 0.000050092 5 1 -0.000158324 0.000019702 0.000004190 6 6 0.000422222 -0.000045830 -0.000018813 7 1 -0.000150700 0.000009522 -0.000090212 8 1 0.000045830 0.000057434 -0.000169653 9 6 -0.000405970 0.000043722 -0.000008041 10 1 0.000130805 -0.000019870 -0.000086473 11 1 -0.000049535 -0.000067914 -0.000179651 12 6 0.000176291 0.000077803 0.000031718 13 1 0.000159320 -0.000020298 -0.000000115 14 6 -0.000233905 0.000021598 -0.000015102 15 1 -0.000026713 -0.000063344 0.000162389 16 1 0.000129465 -0.000012621 0.000090609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422222 RMS 0.000129563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000209544 RMS 0.000085693 Search for a saddle point. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.04511 0.00867 0.01037 0.01374 0.01393 Eigenvalues --- 0.01619 0.01915 0.02074 0.02144 0.02154 Eigenvalues --- 0.02499 0.02664 0.03309 0.03511 0.04146 Eigenvalues --- 0.04486 0.06588 0.09488 0.09529 0.10225 Eigenvalues --- 0.11170 0.11273 0.11512 0.11549 0.14632 Eigenvalues --- 0.14864 0.17243 0.17579 0.27004 0.36111 Eigenvalues --- 0.36209 0.37069 0.37798 0.38046 0.38927 Eigenvalues --- 0.39068 0.39350 0.39791 0.39955 0.44037 Eigenvalues --- 0.45513 0.504751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R5 D6 D13 D8 1 0.37237 -0.36398 0.21205 0.20554 0.20266 D12 D11 D15 D4 D3 1 0.20036 0.19871 0.19756 0.19594 0.19569 RFO step: Lambda0=1.363511541D-07 Lambda=-9.25219912D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00223337 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02994 0.00000 0.00000 0.00009 0.00009 2.03003 R2 2.03281 0.00016 0.00000 0.00038 0.00038 2.03319 R3 2.62437 0.00016 0.00000 0.00099 0.00099 2.62537 R4 5.05975 0.00004 0.00000 -0.00025 -0.00025 5.05950 R5 3.82428 -0.00009 0.00000 -0.00502 -0.00502 3.81926 R6 4.64824 0.00000 0.00000 -0.00375 -0.00375 4.64449 R7 4.52344 -0.00006 0.00000 -0.00304 -0.00305 4.52039 R8 5.24404 0.00010 0.00000 0.00321 0.00321 5.24725 R9 4.52369 -0.00006 0.00000 -0.00332 -0.00332 4.52036 R10 4.64826 0.00000 0.00000 -0.00381 -0.00381 4.64446 R11 2.03294 0.00004 0.00000 0.00018 0.00018 2.03312 R12 2.62478 0.00021 0.00000 0.00066 0.00066 2.62544 R13 5.05907 0.00003 0.00000 0.00020 0.00020 5.05926 R14 5.24358 0.00012 0.00000 0.00403 0.00403 5.24761 R15 5.43974 -0.00005 0.00000 0.00197 0.00197 5.44171 R16 5.05988 0.00003 0.00000 -0.00036 -0.00037 5.05951 R17 5.24370 0.00011 0.00000 0.00357 0.00357 5.24727 R18 2.02992 0.00001 0.00000 0.00014 0.00015 2.03006 R19 2.03282 0.00019 0.00000 0.00045 0.00045 2.03327 R20 3.82294 -0.00015 0.00000 -0.00395 -0.00395 3.81899 R21 4.52341 -0.00008 0.00000 -0.00257 -0.00257 4.52084 R22 4.64780 -0.00004 0.00000 -0.00414 -0.00414 4.64366 R23 5.05913 0.00001 0.00000 0.00018 0.00018 5.05931 R24 4.52299 -0.00007 0.00000 -0.00208 -0.00208 4.52092 R25 5.24315 0.00012 0.00000 0.00461 0.00461 5.24776 R26 4.64801 -0.00005 0.00000 -0.00447 -0.00447 4.64355 R27 2.02995 0.00001 0.00000 0.00011 0.00011 2.03007 R28 2.03278 0.00020 0.00000 0.00047 0.00047 2.03325 R29 2.62480 0.00020 0.00000 0.00064 0.00064 2.62544 R30 2.03293 0.00004 0.00000 0.00019 0.00019 2.03311 R31 2.62436 0.00016 0.00000 0.00100 0.00100 2.62536 R32 2.03280 0.00016 0.00000 0.00040 0.00040 2.03320 R33 2.02990 0.00001 0.00000 0.00014 0.00014 2.03004 A1 1.98758 -0.00003 0.00000 -0.00103 -0.00103 1.98655 A2 2.07473 -0.00003 0.00000 0.00003 0.00002 2.07475 A3 2.07790 0.00006 0.00000 -0.00051 -0.00051 2.07739 A4 2.06322 -0.00004 0.00000 -0.00042 -0.00042 2.06281 A5 2.10262 0.00008 0.00000 0.00056 0.00056 2.10318 A6 2.06314 -0.00004 0.00000 -0.00031 -0.00031 2.06283 A7 2.07439 -0.00003 0.00000 0.00044 0.00043 2.07483 A8 2.07769 0.00005 0.00000 -0.00040 -0.00040 2.07729 A9 1.98763 -0.00005 0.00000 -0.00103 -0.00103 1.98659 A10 1.98754 -0.00004 0.00000 -0.00099 -0.00099 1.98655 A11 2.07441 -0.00003 0.00000 0.00040 0.00040 2.07481 A12 2.07768 0.00006 0.00000 -0.00036 -0.00036 2.07732 A13 2.06319 -0.00004 0.00000 -0.00033 -0.00033 2.06286 A14 2.10248 0.00010 0.00000 0.00067 0.00066 2.10314 A15 2.06333 -0.00005 0.00000 -0.00049 -0.00049 2.06284 A16 2.07803 0.00005 0.00000 -0.00063 -0.00063 2.07740 A17 2.07454 0.00000 0.00000 0.00020 0.00020 2.07473 A18 1.98775 -0.00005 0.00000 -0.00121 -0.00121 1.98654 D1 2.87634 -0.00008 0.00000 -0.00461 -0.00461 2.87174 D2 -0.61907 -0.00006 0.00000 -0.00520 -0.00520 -0.62427 D3 0.31707 -0.00007 0.00000 -0.00148 -0.00148 0.31559 D4 3.10485 -0.00004 0.00000 -0.00208 -0.00208 3.10277 D5 0.61894 0.00008 0.00000 0.00572 0.00572 0.62467 D6 -3.10588 0.00002 0.00000 0.00355 0.00355 -3.10233 D7 -2.87645 0.00010 0.00000 0.00510 0.00510 -2.87135 D8 -0.31809 0.00005 0.00000 0.00293 0.00293 -0.31516 D9 -2.87630 0.00009 0.00000 0.00496 0.00496 -2.87134 D10 0.61902 0.00008 0.00000 0.00556 0.00556 0.62459 D11 -0.31811 0.00005 0.00000 0.00288 0.00288 -0.31523 D12 -3.10598 0.00004 0.00000 0.00349 0.00349 -3.10249 D13 3.10503 -0.00005 0.00000 -0.00221 -0.00221 3.10282 D14 -0.61863 -0.00007 0.00000 -0.00563 -0.00563 -0.62426 D15 0.31719 -0.00007 0.00000 -0.00163 -0.00163 0.31556 D16 2.87672 -0.00009 0.00000 -0.00506 -0.00506 2.87166 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.007327 0.001800 NO RMS Displacement 0.002234 0.001200 NO Predicted change in Energy=-4.558229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439095 -1.857756 1.158508 2 1 0 -1.536567 -2.925031 1.232195 3 1 0 -1.626468 -1.339464 2.082558 4 6 0 -1.762715 -1.235752 -0.040863 5 1 0 -1.907748 -0.169700 -0.037586 6 6 0 -1.491616 -1.857539 -1.253341 7 1 0 -1.592543 -2.924774 -1.323101 8 1 0 -1.718708 -1.338798 -2.168230 9 6 0 0.528450 -1.818367 -1.297358 10 1 0 0.626201 -0.751101 -1.371073 11 1 0 0.715542 -2.336731 -2.221459 12 6 0 0.852140 -2.440545 -0.098048 13 1 0 0.997234 -3.506589 -0.101427 14 6 0 0.581117 -1.818882 1.114461 15 1 0 0.808610 -2.337412 2.029326 16 1 0 0.681731 -0.751624 1.184116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074247 0.000000 3 H 1.075920 1.801451 0.000000 4 C 1.389283 2.127318 2.130314 0.000000 5 H 2.121276 3.056464 2.437720 1.075878 0.000000 6 C 2.412420 2.705447 3.378581 1.389322 2.121327 7 H 2.705635 2.555909 3.756711 2.127414 3.056525 8 H 3.378563 3.756621 4.251789 2.130316 2.437657 9 C 3.147072 3.447845 4.036936 2.677247 3.200030 10 H 3.448030 4.022504 4.165124 2.776916 2.921835 11 H 4.036837 4.164831 5.000412 3.479786 4.043140 12 C 2.677374 2.776723 3.480075 2.879628 3.574546 13 H 3.200279 2.921798 4.043518 3.574589 4.424685 14 C 2.021066 2.392073 2.457740 2.677379 3.200229 15 H 2.457757 2.545696 2.632174 3.480093 4.043477 16 H 2.392088 3.105939 2.545690 2.776737 2.921745 6 7 8 9 10 6 C 0.000000 7 H 1.074264 0.000000 8 H 1.075958 1.801522 0.000000 9 C 2.020925 2.392365 2.457259 0.000000 10 H 2.392325 3.106443 2.545476 1.074265 0.000000 11 H 2.457321 2.545604 2.631402 1.075950 1.801489 12 C 2.677272 2.776996 3.479764 1.389326 2.127407 13 H 3.200101 2.921976 4.043184 2.121345 3.056531 14 C 3.147094 3.448117 4.036798 2.412394 2.705562 15 H 4.036981 4.165249 5.000404 3.378568 3.756643 16 H 3.447852 4.022567 4.164745 2.705392 2.555792 11 12 13 14 15 11 H 0.000000 12 C 2.130331 0.000000 13 H 2.437715 1.075878 0.000000 14 C 3.378550 1.389279 2.121295 0.000000 15 H 4.251804 2.130317 2.437758 1.075921 0.000000 16 H 3.756547 2.127308 3.056468 1.074251 1.801445 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 -0.977252 1.206323 0.256719 2 1 0 -0.822287 1.278015 1.317310 3 1 0 -1.300832 2.126025 -0.198308 4 6 0 -1.412794 0.000134 -0.277621 5 1 0 -1.804731 0.000127 -1.279569 6 6 0 -0.977407 -1.206097 0.256851 7 1 0 -0.822781 -1.277895 1.317502 8 1 0 -1.300856 -2.125764 -0.198427 9 6 0 0.977139 -1.206283 -0.256846 10 1 0 0.822449 -1.277996 -1.317494 11 1 0 1.300465 -2.126041 0.198317 12 6 0 1.412792 -0.000153 0.277647 13 1 0 1.804789 -0.000247 1.279571 14 6 0 0.977508 1.206111 -0.256723 15 1 0 1.301297 2.125763 0.198256 16 1 0 0.822574 1.277796 -1.317322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905365 4.0321755 2.4710071 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7413464436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322281 A.U. after 10 cycles Convg = 0.3340D-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 0.000027124 -0.000103318 -0.000099093 2 1 -0.000046415 0.000013571 0.000001803 3 1 -0.000000230 0.000040631 0.000026780 4 6 0.000067967 -0.000025763 0.000015188 5 1 -0.000004000 -0.000020655 -0.000003590 6 6 0.000088252 -0.000036375 0.000056436 7 1 -0.000023557 0.000026102 0.000006000 8 1 -0.000030513 0.000013826 -0.000005041 9 6 -0.000080874 0.000041029 0.000064809 10 1 0.000025331 -0.000025923 0.000007019 11 1 0.000025392 -0.000022337 -0.000010129 12 6 -0.000063079 0.000030883 0.000010029 13 1 0.000001584 0.000021313 -0.000003170 14 6 -0.000030802 0.000104823 -0.000092841 15 1 -0.000000192 -0.000042241 0.000026396 16 1 0.000044010 -0.000015566 -0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104823 RMS 0.000043869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045192 RMS 0.000022883 Search for a saddle point. Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 Eigenvalues --- -0.04493 0.00882 0.01037 0.01361 0.01376 Eigenvalues --- 0.01396 0.01943 0.02074 0.02143 0.02154 Eigenvalues --- 0.02507 0.02664 0.03307 0.03484 0.04159 Eigenvalues --- 0.04608 0.06587 0.09477 0.09512 0.10216 Eigenvalues --- 0.11163 0.11266 0.11508 0.11547 0.14630 Eigenvalues --- 0.14862 0.17235 0.17595 0.27001 0.36106 Eigenvalues --- 0.36206 0.37067 0.37797 0.38023 0.38929 Eigenvalues --- 0.39068 0.39350 0.39792 0.39956 0.44030 Eigenvalues --- 0.45510 0.504721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R5 D6 D13 D8 1 0.37662 -0.36013 0.20817 0.20806 0.19988 D15 D4 D3 D12 D11 1 0.19910 0.19837 0.19703 0.19673 0.19608 RFO step: Lambda0=1.938579190D-08 Lambda=-4.28185978D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033742 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 -0.00003 0.00000 -0.00002 -0.00002 2.03001 R2 2.03319 0.00004 0.00000 0.00010 0.00010 2.03330 R3 2.62537 -0.00004 0.00000 0.00003 0.00003 2.62540 R4 5.05950 -0.00005 0.00000 -0.00092 -0.00092 5.05858 R5 3.81926 0.00000 0.00000 -0.00103 -0.00103 3.81823 R6 4.64449 0.00000 0.00000 -0.00118 -0.00118 4.64331 R7 4.52039 0.00004 0.00000 0.00089 0.00089 4.52128 R8 5.24725 0.00000 0.00000 0.00083 0.00083 5.24808 R9 4.52036 0.00004 0.00000 0.00092 0.00092 4.52128 R10 4.64446 0.00000 0.00000 -0.00114 -0.00114 4.64332 R11 2.03312 -0.00002 0.00000 -0.00006 -0.00006 2.03306 R12 2.62544 -0.00004 0.00000 -0.00018 -0.00018 2.62526 R13 5.05926 -0.00003 0.00000 -0.00040 -0.00040 5.05886 R14 5.24761 0.00000 0.00000 0.00063 0.00063 5.24824 R15 5.44171 -0.00003 0.00000 -0.00068 -0.00068 5.44103 R16 5.05951 -0.00004 0.00000 -0.00091 -0.00091 5.05860 R17 5.24727 0.00000 0.00000 0.00082 0.00082 5.24810 R18 2.03006 -0.00003 0.00000 -0.00006 -0.00006 2.03000 R19 2.03327 0.00001 0.00000 0.00004 0.00004 2.03331 R20 3.81899 -0.00001 0.00000 -0.00026 -0.00026 3.81874 R21 4.52084 0.00001 0.00000 0.00057 0.00057 4.52141 R22 4.64366 0.00001 0.00000 0.00006 0.00006 4.64372 R23 5.05931 -0.00004 0.00000 -0.00042 -0.00042 5.05889 R24 4.52092 0.00001 0.00000 0.00053 0.00053 4.52145 R25 5.24776 0.00000 0.00000 0.00055 0.00055 5.24831 R26 4.64355 0.00001 0.00000 0.00021 0.00021 4.64376 R27 2.03007 -0.00003 0.00000 -0.00007 -0.00007 2.03000 R28 2.03325 0.00002 0.00000 0.00006 0.00006 2.03331 R29 2.62544 -0.00004 0.00000 -0.00019 -0.00019 2.62525 R30 2.03311 -0.00002 0.00000 -0.00006 -0.00006 2.03305 R31 2.62536 -0.00004 0.00000 0.00004 0.00004 2.62539 R32 2.03320 0.00004 0.00000 0.00010 0.00010 2.03330 R33 2.03004 -0.00003 0.00000 -0.00003 -0.00003 2.03001 A1 1.98655 0.00001 0.00000 0.00003 0.00003 1.98659 A2 2.07475 0.00001 0.00000 -0.00009 -0.00009 2.07466 A3 2.07739 -0.00003 0.00000 -0.00042 -0.00042 2.07697 A4 2.06281 0.00001 0.00000 0.00002 0.00002 2.06282 A5 2.10318 -0.00002 0.00000 -0.00007 -0.00007 2.10311 A6 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A7 2.07483 -0.00001 0.00000 -0.00011 -0.00011 2.07472 A8 2.07729 -0.00002 0.00000 -0.00027 -0.00027 2.07702 A9 1.98659 0.00001 0.00000 0.00001 0.00001 1.98660 A10 1.98655 0.00002 0.00000 0.00006 0.00006 1.98661 A11 2.07481 -0.00001 0.00000 -0.00010 -0.00010 2.07471 A12 2.07732 -0.00002 0.00000 -0.00029 -0.00029 2.07703 A13 2.06286 0.00000 0.00000 -0.00001 -0.00001 2.06285 A14 2.10314 -0.00001 0.00000 -0.00005 -0.00005 2.10309 A15 2.06284 0.00001 0.00000 -0.00002 -0.00002 2.06283 A16 2.07740 -0.00003 0.00000 -0.00043 -0.00043 2.07697 A17 2.07473 0.00001 0.00000 -0.00007 -0.00007 2.07467 A18 1.98654 0.00001 0.00000 0.00005 0.00005 1.98659 D1 2.87174 -0.00001 0.00000 -0.00083 -0.00083 2.87091 D2 -0.62427 -0.00002 0.00000 -0.00101 -0.00101 -0.62528 D3 0.31559 0.00000 0.00000 0.00004 0.00004 0.31564 D4 3.10277 -0.00001 0.00000 -0.00014 -0.00014 3.10263 D5 0.62467 0.00002 0.00000 0.00057 0.00057 0.62524 D6 -3.10233 -0.00001 0.00000 -0.00011 -0.00011 -3.10244 D7 -2.87135 0.00001 0.00000 0.00039 0.00039 -2.87095 D8 -0.31516 -0.00002 0.00000 -0.00029 -0.00029 -0.31545 D9 -2.87134 0.00001 0.00000 0.00036 0.00036 -2.87098 D10 0.62459 0.00002 0.00000 0.00061 0.00061 0.62519 D11 -0.31523 -0.00002 0.00000 -0.00022 -0.00022 -0.31545 D12 -3.10249 0.00000 0.00000 0.00003 0.00003 -3.10246 D13 3.10282 -0.00002 0.00000 -0.00019 -0.00019 3.10263 D14 -0.62426 -0.00002 0.00000 -0.00100 -0.00100 -0.62526 D15 0.31556 0.00000 0.00000 0.00006 0.00006 0.31562 D16 2.87166 -0.00001 0.00000 -0.00075 -0.00075 2.87091 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000940 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-2.044038D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0759 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.6774 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0211 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4578 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3921 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7767 -DE/DX = 0.0 ! ! R9 R(2,14) 2.3921 -DE/DX = 0.0 ! ! R10 R(3,14) 2.4577 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6772 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7769 -DE/DX = 0.0 ! ! R15 R(4,12) 2.8796 -DE/DX = 0.0 ! ! R16 R(4,14) 2.6774 -DE/DX = 0.0 ! ! R17 R(4,16) 2.7767 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,8) 1.076 -DE/DX = 0.0 ! ! R20 R(6,9) 2.0209 -DE/DX = 0.0 ! ! R21 R(6,10) 2.3923 -DE/DX = 0.0 ! ! R22 R(6,11) 2.4573 -DE/DX = 0.0 ! ! R23 R(6,12) 2.6773 -DE/DX = 0.0 ! ! R24 R(7,9) 2.3924 -DE/DX = 0.0 ! ! R25 R(7,12) 2.777 -DE/DX = 0.0 ! ! R26 R(8,9) 2.4573 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0759 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R32 R(14,15) 1.0759 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.821 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8744 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0258 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1901 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.5032 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1917 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8788 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.0199 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8234 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8208 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.8778 -DE/DX = 0.0 ! ! A12 A(11,9,12) 119.0216 -DE/DX = 0.0 ! ! A13 A(9,12,13) 118.193 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.501 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1923 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0265 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8736 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8201 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5384 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.768 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0821 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7757 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 35.7907 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -177.7505 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -164.516 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -18.0572 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -164.5157 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) 35.7861 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) -18.0611 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) -177.7593 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) 177.7784 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) -35.7675 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 18.0801 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 164.5342 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439095 -1.857756 1.158508 2 1 0 -1.536567 -2.925031 1.232195 3 1 0 -1.626468 -1.339464 2.082558 4 6 0 -1.762715 -1.235752 -0.040863 5 1 0 -1.907748 -0.169700 -0.037586 6 6 0 -1.491616 -1.857539 -1.253341 7 1 0 -1.592543 -2.924774 -1.323101 8 1 0 -1.718708 -1.338798 -2.168230 9 6 0 0.528450 -1.818367 -1.297358 10 1 0 0.626201 -0.751101 -1.371073 11 1 0 0.715542 -2.336731 -2.221459 12 6 0 0.852140 -2.440545 -0.098048 13 1 0 0.997234 -3.506589 -0.101427 14 6 0 0.581117 -1.818882 1.114461 15 1 0 0.808610 -2.337412 2.029326 16 1 0 0.681731 -0.751624 1.184116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074247 0.000000 3 H 1.075920 1.801451 0.000000 4 C 1.389283 2.127318 2.130314 0.000000 5 H 2.121276 3.056464 2.437720 1.075878 0.000000 6 C 2.412420 2.705447 3.378581 1.389322 2.121327 7 H 2.705635 2.555909 3.756711 2.127414 3.056525 8 H 3.378563 3.756621 4.251789 2.130316 2.437657 9 C 3.147072 3.447845 4.036936 2.677247 3.200030 10 H 3.448030 4.022504 4.165124 2.776916 2.921835 11 H 4.036837 4.164831 5.000412 3.479786 4.043140 12 C 2.677374 2.776723 3.480075 2.879628 3.574546 13 H 3.200279 2.921798 4.043518 3.574589 4.424685 14 C 2.021066 2.392073 2.457740 2.677379 3.200229 15 H 2.457757 2.545696 2.632174 3.480093 4.043477 16 H 2.392088 3.105939 2.545690 2.776737 2.921745 6 7 8 9 10 6 C 0.000000 7 H 1.074264 0.000000 8 H 1.075958 1.801522 0.000000 9 C 2.020925 2.392365 2.457259 0.000000 10 H 2.392325 3.106443 2.545476 1.074265 0.000000 11 H 2.457321 2.545604 2.631402 1.075950 1.801489 12 C 2.677272 2.776996 3.479764 1.389326 2.127407 13 H 3.200101 2.921976 4.043184 2.121345 3.056531 14 C 3.147094 3.448117 4.036798 2.412394 2.705562 15 H 4.036981 4.165249 5.000404 3.378568 3.756643 16 H 3.447852 4.022567 4.164745 2.705392 2.555792 11 12 13 14 15 11 H 0.000000 12 C 2.130331 0.000000 13 H 2.437715 1.075878 0.000000 14 C 3.378550 1.389279 2.121295 0.000000 15 H 4.251804 2.130317 2.437758 1.075921 0.000000 16 H 3.756547 2.127308 3.056468 1.074251 1.801445 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 -0.977252 1.206323 0.256719 2 1 0 -0.822287 1.278015 1.317310 3 1 0 -1.300832 2.126025 -0.198308 4 6 0 -1.412794 0.000134 -0.277621 5 1 0 -1.804731 0.000127 -1.279569 6 6 0 -0.977407 -1.206097 0.256851 7 1 0 -0.822781 -1.277895 1.317502 8 1 0 -1.300856 -2.125764 -0.198427 9 6 0 0.977139 -1.206283 -0.256846 10 1 0 0.822449 -1.277996 -1.317494 11 1 0 1.300465 -2.126041 0.198317 12 6 0 1.412792 -0.000153 0.277647 13 1 0 1.804789 -0.000247 1.279571 14 6 0 0.977508 1.206111 -0.256723 15 1 0 1.301297 2.125763 0.198256 16 1 0 0.822574 1.277796 -1.317322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905365 4.0321755 2.4710071 ********************************************************************** 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 -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15039 Alpha occ. eigenvalues -- -11.15038 -1.10047 -1.03225 -0.95517 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65470 -0.63086 -0.60680 Alpha occ. eigenvalues -- -0.57223 -0.52889 -0.50793 -0.50742 -0.50304 Alpha occ. eigenvalues -- -0.47904 -0.33695 -0.28114 Alpha virt. eigenvalues -- 0.14419 0.20659 0.28006 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33092 0.34104 0.37758 0.38019 Alpha virt. eigenvalues -- 0.38455 0.38826 0.41864 0.53030 0.53981 Alpha virt. eigenvalues -- 0.57311 0.57359 0.88002 0.88831 0.89371 Alpha virt. eigenvalues -- 0.93603 0.97948 0.98268 1.06949 1.07129 Alpha virt. eigenvalues -- 1.07488 1.09154 1.12138 1.14685 1.20019 Alpha virt. eigenvalues -- 1.26113 1.28948 1.29578 1.31543 1.33184 Alpha virt. eigenvalues -- 1.34296 1.38370 1.40628 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45980 1.48871 1.61267 1.62746 1.67660 Alpha virt. eigenvalues -- 1.77706 1.95803 2.00030 2.28242 2.30781 Alpha virt. eigenvalues -- 2.75396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372881 0.397075 0.387656 0.438519 -0.042372 -0.112805 2 H 0.397075 0.474392 -0.024079 -0.049739 0.002274 0.000557 3 H 0.387656 -0.024079 0.471718 -0.044463 -0.002374 0.003382 4 C 0.438519 -0.049739 -0.044463 5.303482 0.407667 0.438443 5 H -0.042372 0.002274 -0.002374 0.407667 0.468733 -0.042365 6 C -0.112805 0.000557 0.003382 0.438443 -0.042365 5.372883 7 H 0.000555 0.001854 -0.000042 -0.049722 0.002273 0.397072 8 H 0.003383 -0.000042 -0.000062 -0.044470 -0.002375 0.387641 9 C -0.018447 0.000461 0.000187 -0.055720 0.000217 0.093364 10 H 0.000460 -0.000005 -0.000011 -0.006381 0.000397 -0.020985 11 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010547 12 C -0.055701 -0.006385 0.001080 -0.052536 0.000010 -0.055716 13 H 0.000215 0.000398 -0.000016 0.000010 0.000004 0.000217 14 C 0.093255 -0.020997 -0.010528 -0.055701 0.000214 -0.018446 15 H -0.010527 -0.000563 -0.000289 0.001080 -0.000016 0.000187 16 H -0.020997 0.000960 -0.000563 -0.006386 0.000398 0.000461 7 8 9 10 11 12 1 C 0.000555 0.003383 -0.018447 0.000460 0.000187 -0.055701 2 H 0.001854 -0.000042 0.000461 -0.000005 -0.000011 -0.006385 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001080 4 C -0.049722 -0.044470 -0.055720 -0.006381 0.001082 -0.052536 5 H 0.002273 -0.002375 0.000217 0.000397 -0.000016 0.000010 6 C 0.397072 0.387641 0.093364 -0.020985 -0.010547 -0.055716 7 H 0.474362 -0.024074 -0.020982 0.000959 -0.000563 -0.006380 8 H -0.024074 0.471743 -0.010550 -0.000563 -0.000291 0.001082 9 C -0.020982 -0.010550 5.372884 0.397073 0.387642 0.438444 10 H 0.000959 -0.000563 0.397073 0.474373 -0.024077 -0.049724 11 H -0.000563 -0.000291 0.387642 -0.024077 0.471740 -0.044466 12 C -0.006380 0.001082 0.438444 -0.049724 -0.044466 5.303483 13 H 0.000397 -0.000016 -0.042361 0.002273 -0.002374 0.407665 14 C 0.000460 0.000187 -0.112813 0.000555 0.003383 0.438518 15 H -0.000011 0.000000 0.003382 -0.000042 -0.000062 -0.044462 16 H -0.000005 -0.000011 0.000557 0.001854 -0.000042 -0.049741 13 14 15 16 1 C 0.000215 0.093255 -0.010527 -0.020997 2 H 0.000398 -0.020997 -0.000563 0.000960 3 H -0.000016 -0.010528 -0.000289 -0.000563 4 C 0.000010 -0.055701 0.001080 -0.006386 5 H 0.000004 0.000214 -0.000016 0.000398 6 C 0.000217 -0.018446 0.000187 0.000461 7 H 0.000397 0.000460 -0.000011 -0.000005 8 H -0.000016 0.000187 0.000000 -0.000011 9 C -0.042361 -0.112813 0.003382 0.000557 10 H 0.002273 0.000555 -0.000042 0.001854 11 H -0.002374 0.003383 -0.000062 -0.000042 12 C 0.407665 0.438518 -0.044462 -0.049741 13 H 0.468721 -0.042368 -0.002374 0.002274 14 C -0.042368 5.372883 0.387656 0.397078 15 H -0.002374 0.387656 0.471719 -0.024080 16 H 0.002274 0.397078 -0.024080 0.474394 Mulliken atomic charges: 1 1 C -0.433338 2 H 0.223848 3 H 0.218405 4 C -0.225165 5 H 0.207332 6 C -0.433341 7 H 0.223845 8 H 0.218418 9 C -0.433338 10 H 0.223843 11 H 0.218416 12 C -0.225172 13 H 0.207337 14 C -0.433338 15 H 0.218403 16 H 0.223848 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008914 4 C -0.017834 6 C 0.008921 9 C 0.008922 12 C -0.017835 14 C 0.008912 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3755 YY= -35.6397 ZZ= -36.8779 XY= 0.0009 XZ= 2.0288 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3246 ZZ= 2.0865 XY= 0.0009 XZ= 2.0288 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= 0.0005 ZZZ= 0.0001 XYY= 0.0004 XXY= 0.0023 XXZ= 0.0003 XZZ= 0.0000 YZZ= -0.0017 YYZ= -0.0003 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7886 YYYY= -308.2029 ZZZZ= -86.4965 XXXY= 0.0058 XXXZ= 13.2554 YYYX= 0.0013 YYYZ= -0.0008 ZZZX= 2.6639 ZZZY= -0.0005 XXYY= -111.5071 XXZZ= -73.4904 YYZZ= -68.8308 XXYZ= -0.0006 YYXZ= 4.0288 ZZXY= 0.0005 N-N= 2.317413464436D+02 E-N=-1.001822555970D+03 KE= 2.312256676818D+02 1|1|UNPC-CH-LAPTOP-03|FTS|RHF|3-21G|C6H10|RW507|15-Feb-2010|0||# opt=( calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Require d||0,1|C,-1.4390947658,-1.8577558396,1.1585081442|H,-1.5365667687,-2.9 250312874,1.232194966|H,-1.6264682122,-1.3394635275,2.0825584251|C,-1. 7627145949,-1.235752195,-0.0408626465|H,-1.9077484097,-0.1696995103,-0 .037585745|C,-1.4916160136,-1.8575394597,-1.2533405282|H,-1.5925433674 ,-2.9247744371,-1.3231014307|H,-1.7187080568,-1.3387982909,-2.16823003 97|C,0.5284495622,-1.8183668946,-1.297357695|H,0.6262014795,-0.7511012 164,-1.3710725295|H,0.7155423212,-2.3367313626,-2.2214588174|C,0.85213 95209,-2.4405454036,-0.09804783|H,0.9972343144,-3.5065892225,-0.101426 7206|C,0.5811169954,-1.8188817245,1.1144608975|H,0.8086095638,-2.33741 19398,2.0293263074|H,0.6817311419,-0.7516239084,1.1841157424||Version= IA32W-G09RevA.02|State=1-A|HF=-231.6193223|RMSD=3.340e-009|RMSF=4.387e -005|Dipole=0.0000445,-0.0000002,-0.0001582|Quadrupole=-4.4010541,1.93 25286,2.4685255,-0.0659081,0.1498047,0.0013217|PG=C01 [X(C6H10)]||@ IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 1 minutes 51.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 15 11:28:15 2010. 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=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=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=1,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: D:\Yr3PhysicalComputational\chair_ts_guess_opt_vib.chk Charge = 0 Multiplicity = 1 C,0,-1.4390947658,-1.8577558396,1.1585081442 H,0,-1.5365667687,-2.9250312874,1.232194966 H,0,-1.6264682122,-1.3394635275,2.0825584251 C,0,-1.7627145949,-1.235752195,-0.0408626465 H,0,-1.9077484097,-0.1696995103,-0.037585745 C,0,-1.4916160136,-1.8575394597,-1.2533405282 H,0,-1.5925433674,-2.9247744371,-1.3231014307 H,0,-1.7187080568,-1.3387982909,-2.1682300397 C,0,0.5284495622,-1.8183668946,-1.297357695 H,0,0.6262014795,-0.7511012164,-1.3710725295 H,0,0.7155423212,-2.3367313626,-2.2214588174 C,0,0.8521395209,-2.4405454036,-0.09804783 H,0,0.9972343144,-3.5065892225,-0.1014267206 C,0,0.5811169954,-1.8188817245,1.1144608975 H,0,0.8086095638,-2.3374119398,2.0293263074 H,0,0.6817311419,-0.7516239084,1.1841157424 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0759 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.6774 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.0211 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.4578 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.3921 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.7767 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.3921 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.4577 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6772 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.7769 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.8796 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.6774 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.7767 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.0209 calculate D2E/DX2 analytically ! ! R21 R(6,10) 2.3923 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.4573 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.6773 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.3924 calculate D2E/DX2 analytically ! ! R25 R(7,12) 2.777 calculate D2E/DX2 analytically ! ! R26 R(8,9) 2.4573 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0759 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0759 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.821 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8744 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.0258 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1901 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.5032 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1917 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.8788 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 119.0199 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8234 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 113.8208 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.8778 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 119.0216 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 118.193 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 120.501 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1923 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 119.0265 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 118.8736 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8201 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.5384 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.768 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0821 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7757 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 35.7907 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -177.7505 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -164.516 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -18.0572 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) -164.5157 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) 35.7861 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) -18.0611 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) -177.7593 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) 177.7784 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) -35.7675 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 18.0801 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 164.5342 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439095 -1.857756 1.158508 2 1 0 -1.536567 -2.925031 1.232195 3 1 0 -1.626468 -1.339464 2.082558 4 6 0 -1.762715 -1.235752 -0.040863 5 1 0 -1.907748 -0.169700 -0.037586 6 6 0 -1.491616 -1.857539 -1.253341 7 1 0 -1.592543 -2.924774 -1.323101 8 1 0 -1.718708 -1.338798 -2.168230 9 6 0 0.528450 -1.818367 -1.297358 10 1 0 0.626201 -0.751101 -1.371073 11 1 0 0.715542 -2.336731 -2.221459 12 6 0 0.852140 -2.440545 -0.098048 13 1 0 0.997234 -3.506589 -0.101427 14 6 0 0.581117 -1.818882 1.114461 15 1 0 0.808610 -2.337412 2.029326 16 1 0 0.681731 -0.751624 1.184116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074247 0.000000 3 H 1.075920 1.801451 0.000000 4 C 1.389283 2.127318 2.130314 0.000000 5 H 2.121276 3.056464 2.437720 1.075878 0.000000 6 C 2.412420 2.705447 3.378581 1.389322 2.121327 7 H 2.705635 2.555909 3.756711 2.127414 3.056525 8 H 3.378563 3.756621 4.251789 2.130316 2.437657 9 C 3.147072 3.447845 4.036936 2.677247 3.200030 10 H 3.448030 4.022504 4.165124 2.776916 2.921835 11 H 4.036837 4.164831 5.000412 3.479786 4.043140 12 C 2.677374 2.776723 3.480075 2.879628 3.574546 13 H 3.200279 2.921798 4.043518 3.574589 4.424685 14 C 2.021066 2.392073 2.457740 2.677379 3.200229 15 H 2.457757 2.545696 2.632174 3.480093 4.043477 16 H 2.392088 3.105939 2.545690 2.776737 2.921745 6 7 8 9 10 6 C 0.000000 7 H 1.074264 0.000000 8 H 1.075958 1.801522 0.000000 9 C 2.020925 2.392365 2.457259 0.000000 10 H 2.392325 3.106443 2.545476 1.074265 0.000000 11 H 2.457321 2.545604 2.631402 1.075950 1.801489 12 C 2.677272 2.776996 3.479764 1.389326 2.127407 13 H 3.200101 2.921976 4.043184 2.121345 3.056531 14 C 3.147094 3.448117 4.036798 2.412394 2.705562 15 H 4.036981 4.165249 5.000404 3.378568 3.756643 16 H 3.447852 4.022567 4.164745 2.705392 2.555792 11 12 13 14 15 11 H 0.000000 12 C 2.130331 0.000000 13 H 2.437715 1.075878 0.000000 14 C 3.378550 1.389279 2.121295 0.000000 15 H 4.251804 2.130317 2.437758 1.075921 0.000000 16 H 3.756547 2.127308 3.056468 1.074251 1.801445 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 -0.977252 1.206323 0.256719 2 1 0 -0.822287 1.278015 1.317310 3 1 0 -1.300832 2.126025 -0.198308 4 6 0 -1.412794 0.000134 -0.277621 5 1 0 -1.804731 0.000127 -1.279569 6 6 0 -0.977407 -1.206097 0.256851 7 1 0 -0.822781 -1.277895 1.317502 8 1 0 -1.300856 -2.125764 -0.198427 9 6 0 0.977139 -1.206283 -0.256846 10 1 0 0.822449 -1.277996 -1.317494 11 1 0 1.300465 -2.126041 0.198317 12 6 0 1.412792 -0.000153 0.277647 13 1 0 1.804789 -0.000247 1.279571 14 6 0 0.977508 1.206111 -0.256723 15 1 0 1.301297 2.125763 0.198256 16 1 0 0.822574 1.277796 -1.317322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905365 4.0321755 2.4710071 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7413464436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: D:\Yr3PhysicalComputational\chair_ ts_guess_opt_vib.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322281 A.U. after 1 cycles Convg = 0.4130D-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=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 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= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.19D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.69D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.38D-10 5.66D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.33D-11 2.63D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-12 5.21D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 6.06D-14 8.45D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 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= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 6.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.90D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15039 Alpha occ. eigenvalues -- -11.15038 -1.10047 -1.03225 -0.95517 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65470 -0.63086 -0.60680 Alpha occ. eigenvalues -- -0.57223 -0.52889 -0.50793 -0.50742 -0.50304 Alpha occ. eigenvalues -- -0.47904 -0.33695 -0.28114 Alpha virt. eigenvalues -- 0.14419 0.20659 0.28006 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33092 0.34104 0.37758 0.38019 Alpha virt. eigenvalues -- 0.38455 0.38826 0.41864 0.53030 0.53981 Alpha virt. eigenvalues -- 0.57311 0.57359 0.88002 0.88831 0.89371 Alpha virt. eigenvalues -- 0.93603 0.97948 0.98268 1.06949 1.07129 Alpha virt. eigenvalues -- 1.07488 1.09154 1.12138 1.14685 1.20019 Alpha virt. eigenvalues -- 1.26113 1.28948 1.29578 1.31543 1.33184 Alpha virt. eigenvalues -- 1.34296 1.38370 1.40628 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45980 1.48871 1.61267 1.62746 1.67660 Alpha virt. eigenvalues -- 1.77706 1.95803 2.00030 2.28242 2.30781 Alpha virt. eigenvalues -- 2.75396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372881 0.397075 0.387656 0.438519 -0.042372 -0.112805 2 H 0.397075 0.474392 -0.024079 -0.049739 0.002274 0.000557 3 H 0.387656 -0.024079 0.471718 -0.044463 -0.002374 0.003382 4 C 0.438519 -0.049739 -0.044463 5.303482 0.407667 0.438443 5 H -0.042372 0.002274 -0.002374 0.407667 0.468733 -0.042365 6 C -0.112805 0.000557 0.003382 0.438443 -0.042365 5.372883 7 H 0.000555 0.001854 -0.000042 -0.049722 0.002273 0.397072 8 H 0.003383 -0.000042 -0.000062 -0.044470 -0.002375 0.387641 9 C -0.018447 0.000461 0.000187 -0.055720 0.000217 0.093364 10 H 0.000460 -0.000005 -0.000011 -0.006381 0.000397 -0.020985 11 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010547 12 C -0.055701 -0.006385 0.001080 -0.052536 0.000010 -0.055716 13 H 0.000215 0.000398 -0.000016 0.000010 0.000004 0.000217 14 C 0.093255 -0.020997 -0.010528 -0.055701 0.000214 -0.018446 15 H -0.010527 -0.000563 -0.000289 0.001080 -0.000016 0.000187 16 H -0.020997 0.000960 -0.000563 -0.006386 0.000398 0.000461 7 8 9 10 11 12 1 C 0.000555 0.003383 -0.018447 0.000460 0.000187 -0.055701 2 H 0.001854 -0.000042 0.000461 -0.000005 -0.000011 -0.006385 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001080 4 C -0.049722 -0.044470 -0.055720 -0.006381 0.001082 -0.052536 5 H 0.002273 -0.002375 0.000217 0.000397 -0.000016 0.000010 6 C 0.397072 0.387641 0.093364 -0.020985 -0.010547 -0.055716 7 H 0.474362 -0.024074 -0.020982 0.000959 -0.000563 -0.006380 8 H -0.024074 0.471743 -0.010550 -0.000563 -0.000291 0.001082 9 C -0.020982 -0.010550 5.372884 0.397073 0.387642 0.438444 10 H 0.000959 -0.000563 0.397073 0.474373 -0.024077 -0.049724 11 H -0.000563 -0.000291 0.387642 -0.024077 0.471740 -0.044466 12 C -0.006380 0.001082 0.438444 -0.049724 -0.044466 5.303483 13 H 0.000397 -0.000016 -0.042361 0.002273 -0.002374 0.407665 14 C 0.000460 0.000187 -0.112813 0.000555 0.003383 0.438518 15 H -0.000011 0.000000 0.003382 -0.000042 -0.000062 -0.044462 16 H -0.000005 -0.000011 0.000557 0.001854 -0.000042 -0.049741 13 14 15 16 1 C 0.000215 0.093255 -0.010527 -0.020997 2 H 0.000398 -0.020997 -0.000563 0.000960 3 H -0.000016 -0.010528 -0.000289 -0.000563 4 C 0.000010 -0.055701 0.001080 -0.006386 5 H 0.000004 0.000214 -0.000016 0.000398 6 C 0.000217 -0.018446 0.000187 0.000461 7 H 0.000397 0.000460 -0.000011 -0.000005 8 H -0.000016 0.000187 0.000000 -0.000011 9 C -0.042361 -0.112813 0.003382 0.000557 10 H 0.002273 0.000555 -0.000042 0.001854 11 H -0.002374 0.003383 -0.000062 -0.000042 12 C 0.407665 0.438518 -0.044462 -0.049741 13 H 0.468721 -0.042368 -0.002374 0.002274 14 C -0.042368 5.372883 0.387656 0.397078 15 H -0.002374 0.387656 0.471719 -0.024080 16 H 0.002274 0.397078 -0.024080 0.474394 Mulliken atomic charges: 1 1 C -0.433338 2 H 0.223848 3 H 0.218405 4 C -0.225165 5 H 0.207332 6 C -0.433341 7 H 0.223845 8 H 0.218418 9 C -0.433338 10 H 0.223843 11 H 0.218416 12 C -0.225172 13 H 0.207337 14 C -0.433338 15 H 0.218403 16 H 0.223848 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008914 4 C -0.017834 6 C 0.008921 9 C 0.008922 12 C -0.017835 14 C 0.008912 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084009 2 H -0.009693 3 H 0.018017 4 C -0.212132 5 H 0.027440 6 C 0.084060 7 H -0.009693 8 H 0.017996 9 C 0.084049 10 H -0.009699 11 H 0.017997 12 C -0.212119 13 H 0.027445 14 C 0.084000 15 H 0.018017 16 H -0.009695 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092334 2 H 0.000000 3 H 0.000000 4 C -0.184691 5 H 0.000000 6 C 0.092362 7 H 0.000000 8 H 0.000000 9 C 0.092348 10 H 0.000000 11 H 0.000000 12 C -0.184674 13 H 0.000000 14 C 0.092322 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3755 YY= -35.6397 ZZ= -36.8779 XY= 0.0009 XZ= 2.0288 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3246 ZZ= 2.0865 XY= 0.0009 XZ= 2.0288 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= 0.0005 ZZZ= 0.0001 XYY= 0.0004 XXY= 0.0023 XXZ= 0.0003 XZZ= 0.0000 YZZ= -0.0017 YYZ= -0.0003 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7886 YYYY= -308.2029 ZZZZ= -86.4965 XXXY= 0.0058 XXXZ= 13.2554 YYYX= 0.0013 YYYZ= -0.0008 ZZZX= 2.6639 ZZZY= -0.0005 XXYY= -111.5071 XXZZ= -73.4904 YYZZ= -68.8308 XXYZ= -0.0006 YYXZ= 4.0288 ZZXY= 0.0005 N-N= 2.317413464436D+02 E-N=-1.001822555981D+03 KE= 2.312256676843D+02 Exact polarizability: 64.170 0.001 70.952 5.798 -0.001 49.762 Approx polarizability: 63.874 0.001 69.210 7.399 -0.001 45.871 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 --- -818.0738 -0.0011 -0.0009 -0.0008 4.5393 5.7629 Low frequencies --- 7.1306 209.5602 395.6560 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0282234 2.5514211 0.4531871 Diagonal vibrational hyperpolarizability: 0.0036428 -0.0405881 0.0020082 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 -- -818.0738 209.5602 395.6560 Red. masses -- 9.8809 2.2190 6.7614 Frc consts -- 3.8961 0.0574 0.6236 IR Inten -- 5.8417 1.5694 0.0000 Raman Activ -- 0.0000 0.0000 16.9507 Depolar (P) -- 0.2111 0.6846 0.3814 Depolar (U) -- 0.3487 0.8128 0.5522 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 10 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 11 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 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 -- 419.0791 422.1446 497.0737 Red. masses -- 4.3760 1.9983 1.8038 Frc consts -- 0.4528 0.2098 0.2626 IR Inten -- 0.0001 6.3480 0.0000 Raman Activ -- 17.2430 0.0002 3.8757 Depolar (P) -- 0.7500 0.7485 0.5434 Depolar (U) -- 0.8571 0.8562 0.7041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 3 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 11 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 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 -- 528.0358 574.7449 876.1100 Red. masses -- 1.5777 2.6388 1.6021 Frc consts -- 0.2592 0.5136 0.7245 IR Inten -- 1.2879 0.0000 171.2027 Raman Activ -- 0.0000 36.1889 0.0015 Depolar (P) -- 0.7415 0.7494 0.7239 Depolar (U) -- 0.8515 0.8568 0.8398 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 2 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 3 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.01 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.32 0.00 -0.17 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 9 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 10 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 11 1 0.00 0.03 0.24 0.06 0.01 0.02 0.37 0.03 -0.12 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 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 -0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.6047 904.8636 909.5287 Red. masses -- 1.3907 1.1816 1.1446 Frc consts -- 0.6296 0.5700 0.5579 IR Inten -- 0.0271 30.1557 0.0008 Raman Activ -- 9.7729 0.0001 0.7424 Depolar (P) -- 0.7227 0.4961 0.7500 Depolar (U) -- 0.8390 0.6632 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 2 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 3 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 4 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 6 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 8 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.26 9 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 10 1 -0.13 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 11 1 0.30 -0.02 -0.15 -0.42 -0.02 0.17 -0.21 0.11 0.25 12 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 1 0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 15 1 0.30 0.02 -0.16 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 -- 1019.0212 1087.0722 1097.1683 Red. masses -- 1.2973 1.9468 1.2744 Frc consts -- 0.7937 1.3555 0.9039 IR Inten -- 3.4873 0.0000 38.4900 Raman Activ -- 0.0000 36.2777 0.0000 Depolar (P) -- 0.1311 0.1279 0.1385 Depolar (U) -- 0.2318 0.2268 0.2433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 -0.24 0.08 0.05 3 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 7 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 8 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 11 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 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 0.03 -0.09 -0.01 -0.24 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.2947 1135.2380 1137.1213 Red. masses -- 1.0525 1.7012 1.0262 Frc consts -- 0.7603 1.2917 0.7818 IR Inten -- 0.0001 4.3353 2.7674 Raman Activ -- 3.5614 0.0000 0.0000 Depolar (P) -- 0.7500 0.5765 0.6986 Depolar (U) -- 0.8571 0.7314 0.8226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 2 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 3 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 7 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 8 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 11 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 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 -- 1164.7035 1221.8827 1247.1186 Red. masses -- 1.2575 1.1706 1.2330 Frc consts -- 1.0051 1.0297 1.1299 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9337 12.4970 7.7062 Depolar (P) -- 0.6632 0.0860 0.7500 Depolar (U) -- 0.7975 0.1583 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 2 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 3 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 7 1 0.16 0.00 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 8 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 10 1 -0.16 0.00 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 11 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 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 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1266.9439 1367.7013 1391.4959 Red. masses -- 1.3421 1.4601 1.8728 Frc consts -- 1.2693 1.6092 2.1365 IR Inten -- 6.2342 2.9294 0.0000 Raman Activ -- 0.0001 0.0000 23.8579 Depolar (P) -- 0.7392 0.2529 0.2106 Depolar (U) -- 0.8501 0.4037 0.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 3 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.40 0.08 0.07 0.20 -0.19 0.02 -0.19 0.39 -0.03 8 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 0.19 0.39 0.03 11 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.03 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 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 -- 1411.7748 1414.3056 1575.1437 Red. masses -- 1.3660 1.9626 1.4006 Frc consts -- 1.6041 2.3129 2.0474 IR Inten -- 0.0001 1.1677 4.9103 Raman Activ -- 26.1347 0.0025 0.0000 Depolar (P) -- 0.7500 0.7496 0.2477 Depolar (U) -- 0.8571 0.8569 0.3970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 3 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 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 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.8652 1677.6337 1679.4254 Red. masses -- 1.2443 1.4315 1.2230 Frc consts -- 1.8906 2.3738 2.0324 IR Inten -- 0.0000 0.1985 11.5268 Raman Activ -- 18.3265 0.0002 0.0003 Depolar (P) -- 0.7500 0.7488 0.7463 Depolar (U) -- 0.8571 0.8564 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 2 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 3 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 7 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 8 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 9 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 10 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 11 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 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 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6486 1731.8981 3299.4018 Red. masses -- 1.2185 2.5137 1.0604 Frc consts -- 2.0277 4.4422 6.8013 IR Inten -- 0.0002 0.0000 18.1668 Raman Activ -- 18.7296 3.3726 2.4675 Depolar (P) -- 0.7470 0.7500 0.7496 Depolar (U) -- 0.8552 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 -0.02 0.00 2 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 0.03 0.01 0.18 3 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.08 0.24 -0.12 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 5 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 0.26 6 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.01 0.04 -0.01 7 1 0.07 0.32 0.05 0.04 0.32 0.06 0.06 -0.01 0.32 8 1 -0.06 0.15 -0.32 -0.03 0.02 -0.22 -0.13 -0.39 -0.20 9 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.01 -0.04 -0.01 10 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.06 0.01 0.32 11 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 -0.13 0.38 -0.20 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 13 1 0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 0.26 14 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 0.02 0.00 15 1 0.06 -0.15 0.33 0.03 -0.02 0.22 -0.08 -0.24 -0.12 16 1 -0.07 -0.33 -0.05 -0.04 -0.32 -0.06 0.03 -0.01 0.18 34 35 36 A A A Frequencies -- 3299.9617 3304.1388 3306.2681 Red. masses -- 1.0589 1.0636 1.0571 Frc consts -- 6.7940 6.8416 6.8083 IR Inten -- 0.9779 0.1099 41.8037 Raman Activ -- 45.7199 145.6209 0.3310 Depolar (P) -- 0.7500 0.2776 0.3560 Depolar (U) -- 0.8571 0.4346 0.5251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 -0.03 -0.02 2 1 -0.06 -0.02 -0.37 0.04 0.01 0.21 0.06 0.02 0.35 3 1 0.13 -0.38 0.20 -0.10 0.28 -0.14 -0.11 0.32 -0.17 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 1 -0.02 0.00 -0.06 0.15 0.00 0.36 0.01 0.00 0.02 6 6 0.00 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 0.04 -0.01 0.26 0.04 -0.01 0.24 -0.05 0.01 -0.32 8 1 -0.08 -0.24 -0.13 -0.11 -0.31 -0.16 0.10 0.29 0.15 9 6 0.00 -0.02 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 0.04 0.01 0.26 -0.04 -0.01 -0.25 0.05 0.01 0.33 11 1 -0.08 0.24 -0.13 0.11 -0.31 0.16 -0.10 0.29 -0.15 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 -0.03 0.00 -0.06 -0.15 0.00 -0.37 -0.01 0.00 -0.02 14 6 0.00 -0.04 0.02 0.00 -0.02 0.01 0.00 -0.03 0.02 15 1 0.13 0.38 0.20 0.10 0.27 0.14 0.11 0.32 0.17 16 1 -0.06 0.02 -0.37 -0.04 0.01 -0.21 -0.06 0.02 -0.35 37 38 39 A A A Frequencies -- 3316.6615 3319.2890 3372.6853 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0489 7.0322 7.4703 IR Inten -- 26.6431 0.0008 6.4098 Raman Activ -- 0.0004 322.4204 0.0493 Depolar (P) -- 0.5898 0.1392 0.6652 Depolar (U) -- 0.7420 0.2444 0.7989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 2 1 -0.04 -0.01 -0.22 -0.04 -0.02 -0.27 0.06 0.03 0.35 3 1 0.02 -0.08 0.04 0.04 -0.13 0.06 0.10 -0.29 0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 -0.04 0.01 -0.22 -0.04 0.02 -0.26 -0.06 0.03 -0.37 8 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.30 -0.14 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 -0.04 -0.01 -0.22 0.04 0.02 0.26 0.06 0.03 0.36 11 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.30 0.14 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.08 0.04 -0.04 -0.13 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.22 0.04 -0.02 0.27 -0.06 0.03 -0.35 40 41 42 A A A Frequencies -- 3378.2970 3378.6409 3383.1369 Red. masses -- 1.1146 1.1136 1.1123 Frc consts -- 7.4949 7.4898 7.5006 IR Inten -- 0.0031 0.0259 43.0910 Raman Activ -- 125.4620 93.5890 0.0565 Depolar (P) -- 0.6400 0.7498 0.7497 Depolar (U) -- 0.7805 0.8570 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 2 1 0.06 0.03 0.34 -0.06 -0.03 -0.37 -0.06 -0.03 -0.37 3 1 0.09 -0.28 0.14 -0.10 0.28 -0.14 -0.09 0.28 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.05 0.03 -0.35 8 1 0.10 0.29 0.14 0.09 0.28 0.13 -0.09 -0.26 -0.13 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 1 -0.05 -0.03 -0.33 0.06 0.03 0.39 -0.05 -0.03 -0.35 11 1 -0.09 0.27 -0.13 0.10 -0.30 0.14 -0.09 0.26 -0.13 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 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 -0.28 -0.13 16 1 -0.06 0.03 -0.36 -0.05 0.02 -0.35 -0.06 0.03 -0.37 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 393.14386 447.58498 730.36667 X 0.99990 0.00006 0.01383 Y -0.00006 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19351 0.11859 Rotational constants (GHZ): 4.59054 4.03218 2.47101 1 imaginary frequencies ignored. Zero-point vibrational energy 400697.2 (Joules/Mol) 95.76893 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.51 569.26 602.96 607.37 715.18 (Kelvin) 759.72 826.93 1260.53 1261.24 1301.90 1308.61 1466.14 1564.05 1578.58 1593.15 1633.35 1636.06 1675.75 1758.01 1794.32 1822.85 1967.81 2002.05 2031.23 2034.87 2266.28 2310.48 2413.74 2416.32 2418.08 2491.81 4747.10 4747.90 4753.91 4756.98 4771.93 4775.71 4852.54 4860.61 4861.10 4867.57 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157978 Thermal correction to Enthalpy= 0.158922 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.852 73.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.890 7.781 Vibration 1 0.642 1.826 2.048 Vibration 2 0.762 1.479 0.979 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 0.818557D-57 -57.086951 -131.447563 Total V=0 0.129442D+14 13.112076 30.191670 Vib (Bot) 0.218233D-69 -69.661079 -160.400562 Vib (Bot) 1 0.947944D+00 -0.023217 -0.053460 Vib (Bot) 2 0.451911D+00 -0.344947 -0.794270 Vib (Bot) 3 0.419283D+00 -0.377492 -0.869208 Vib (Bot) 4 0.415263D+00 -0.381676 -0.878842 Vib (Bot) 5 0.331499D+00 -0.479518 -1.104130 Vib (Bot) 6 0.303429D+00 -0.517943 -1.192607 Vib (Bot) 7 0.266524D+00 -0.574263 -1.322291 Vib (V=0) 0.345102D+01 0.537948 1.238671 Vib (V=0) 1 0.157173D+01 0.196377 0.452175 Vib (V=0) 2 0.117396D+01 0.069654 0.160384 Vib (V=0) 3 0.115253D+01 0.061653 0.141962 Vib (V=0) 4 0.114996D+01 0.060681 0.139724 Vib (V=0) 5 0.109991D+01 0.041357 0.095228 Vib (V=0) 6 0.108487D+01 0.035376 0.081457 Vib (V=0) 7 0.106660D+01 0.028001 0.064476 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128331D+06 5.108330 11.762365 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027125 -0.000103318 -0.000099093 2 1 -0.000046415 0.000013571 0.000001803 3 1 -0.000000231 0.000040631 0.000026780 4 6 0.000067968 -0.000025762 0.000015188 5 1 -0.000004000 -0.000020656 -0.000003590 6 6 0.000088252 -0.000036374 0.000056436 7 1 -0.000023557 0.000026102 0.000006000 8 1 -0.000030513 0.000013826 -0.000005041 9 6 -0.000080874 0.000041028 0.000064809 10 1 0.000025331 -0.000025923 0.000007018 11 1 0.000025393 -0.000022337 -0.000010130 12 6 -0.000063080 0.000030882 0.000010029 13 1 0.000001584 0.000021313 -0.000003170 14 6 -0.000030802 0.000104823 -0.000092841 15 1 -0.000000191 -0.000042240 0.000026395 16 1 0.000044010 -0.000015566 -0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104823 RMS 0.000043869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045192 RMS 0.000022883 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04730 0.00862 0.01065 0.01342 0.01373 Eigenvalues --- 0.01665 0.02140 0.02441 0.02619 0.03173 Eigenvalues --- 0.03308 0.03566 0.04081 0.04269 0.04638 Eigenvalues --- 0.04709 0.08258 0.09000 0.11807 0.12427 Eigenvalues --- 0.12501 0.12596 0.13008 0.13471 0.15929 Eigenvalues --- 0.16003 0.18252 0.19578 0.31862 0.35368 Eigenvalues --- 0.35772 0.36310 0.36323 0.37521 0.38642 Eigenvalues --- 0.38981 0.39276 0.39699 0.40190 0.48179 Eigenvalues --- 0.48816 0.512821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R5 R6 R10 R22 1 0.37802 -0.37800 -0.19687 -0.19686 0.19669 R26 D12 D6 D4 D13 1 0.19667 0.16624 0.16624 0.16622 0.16622 Angle between quadratic step and forces= 57.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028198 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 -0.00003 0.00000 -0.00001 -0.00001 2.03002 R2 2.03319 0.00004 0.00000 0.00014 0.00014 2.03333 R3 2.62537 -0.00004 0.00000 -0.00003 -0.00003 2.62534 R4 5.05950 -0.00005 0.00000 -0.00116 -0.00116 5.05834 R5 3.81926 0.00000 0.00000 -0.00120 -0.00120 3.81806 R6 4.64449 0.00000 0.00000 -0.00118 -0.00118 4.64331 R7 4.52039 0.00004 0.00000 0.00031 0.00031 4.52070 R8 5.24725 0.00000 0.00000 0.00028 0.00028 5.24753 R9 4.52036 0.00004 0.00000 0.00034 0.00034 4.52070 R10 4.64446 0.00000 0.00000 -0.00115 -0.00115 4.64331 R11 2.03312 -0.00002 0.00000 -0.00005 -0.00005 2.03306 R12 2.62544 -0.00004 0.00000 -0.00010 -0.00010 2.62534 R13 5.05926 -0.00003 0.00000 -0.00092 -0.00092 5.05834 R14 5.24761 0.00000 0.00000 -0.00008 -0.00008 5.24753 R15 5.44171 -0.00003 0.00000 -0.00117 -0.00117 5.44054 R16 5.05951 -0.00004 0.00000 -0.00117 -0.00117 5.05834 R17 5.24727 0.00000 0.00000 0.00026 0.00026 5.24753 R18 2.03006 -0.00003 0.00000 -0.00004 -0.00004 2.03002 R19 2.03327 0.00001 0.00000 0.00006 0.00006 2.03333 R20 3.81899 -0.00001 0.00000 -0.00093 -0.00093 3.81806 R21 4.52084 0.00001 0.00000 -0.00014 -0.00014 4.52070 R22 4.64366 0.00001 0.00000 -0.00036 -0.00036 4.64331 R23 5.05931 -0.00004 0.00000 -0.00097 -0.00097 5.05834 R24 4.52092 0.00001 0.00000 -0.00022 -0.00022 4.52070 R25 5.24776 0.00000 0.00000 -0.00023 -0.00023 5.24753 R26 4.64355 0.00001 0.00000 -0.00024 -0.00024 4.64331 R27 2.03007 -0.00003 0.00000 -0.00005 -0.00005 2.03002 R28 2.03325 0.00002 0.00000 0.00008 0.00008 2.03333 R29 2.62544 -0.00004 0.00000 -0.00011 -0.00011 2.62534 R30 2.03311 -0.00002 0.00000 -0.00005 -0.00005 2.03306 R31 2.62536 -0.00004 0.00000 -0.00002 -0.00002 2.62534 R32 2.03320 0.00004 0.00000 0.00014 0.00014 2.03333 R33 2.03004 -0.00003 0.00000 -0.00002 -0.00002 2.03002 A1 1.98655 0.00001 0.00000 -0.00004 -0.00004 1.98651 A2 2.07475 0.00001 0.00000 -0.00001 -0.00001 2.07474 A3 2.07739 -0.00003 0.00000 -0.00032 -0.00032 2.07707 A4 2.06281 0.00001 0.00000 0.00002 0.00002 2.06283 A5 2.10318 -0.00002 0.00000 -0.00004 -0.00004 2.10314 A6 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06283 A7 2.07483 -0.00001 0.00000 -0.00008 -0.00008 2.07474 A8 2.07729 -0.00002 0.00000 -0.00021 -0.00021 2.07707 A9 1.98659 0.00001 0.00000 -0.00008 -0.00008 1.98651 A10 1.98655 0.00002 0.00000 -0.00004 -0.00004 1.98651 A11 2.07481 -0.00001 0.00000 -0.00007 -0.00007 2.07474 A12 2.07732 -0.00002 0.00000 -0.00024 -0.00024 2.07707 A13 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A14 2.10314 -0.00001 0.00000 0.00000 0.00000 2.10314 A15 2.06284 0.00001 0.00000 -0.00002 -0.00002 2.06283 A16 2.07740 -0.00003 0.00000 -0.00033 -0.00033 2.07707 A17 2.07473 0.00001 0.00000 0.00001 0.00001 2.07474 A18 1.98654 0.00001 0.00000 -0.00002 -0.00002 1.98651 D1 2.87174 -0.00001 0.00000 -0.00070 -0.00070 2.87103 D2 -0.62427 -0.00002 0.00000 -0.00076 -0.00076 -0.62503 D3 0.31559 0.00000 0.00000 -0.00003 -0.00003 0.31556 D4 3.10277 -0.00001 0.00000 -0.00009 -0.00009 3.10268 D5 0.62467 0.00002 0.00000 0.00037 0.00037 0.62503 D6 -3.10233 -0.00001 0.00000 -0.00035 -0.00035 -3.10268 D7 -2.87135 0.00001 0.00000 0.00031 0.00031 -2.87103 D8 -0.31516 -0.00002 0.00000 -0.00041 -0.00041 -0.31557 D9 -2.87134 0.00001 0.00000 0.00031 0.00031 -2.87103 D10 0.62459 0.00002 0.00000 0.00045 0.00045 0.62503 D11 -0.31523 -0.00002 0.00000 -0.00034 -0.00034 -0.31557 D12 -3.10249 0.00000 0.00000 -0.00020 -0.00020 -3.10268 D13 3.10282 -0.00002 0.00000 -0.00014 -0.00014 3.10268 D14 -0.62426 -0.00002 0.00000 -0.00077 -0.00077 -0.62503 D15 0.31556 0.00000 0.00000 0.00001 0.00001 0.31556 D16 2.87166 -0.00001 0.00000 -0.00063 -0.00063 2.87103 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000612 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-1.970669D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0759 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.6774 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0211 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4578 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3921 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7767 -DE/DX = 0.0 ! ! R9 R(2,14) 2.3921 -DE/DX = 0.0 ! ! R10 R(3,14) 2.4577 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6772 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7769 -DE/DX = 0.0 ! ! R15 R(4,12) 2.8796 -DE/DX = 0.0 ! ! R16 R(4,14) 2.6774 -DE/DX = 0.0 ! ! R17 R(4,16) 2.7767 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,8) 1.076 -DE/DX = 0.0 ! ! R20 R(6,9) 2.0209 -DE/DX = 0.0 ! ! R21 R(6,10) 2.3923 -DE/DX = 0.0 ! ! R22 R(6,11) 2.4573 -DE/DX = 0.0 ! ! R23 R(6,12) 2.6773 -DE/DX = 0.0 ! ! R24 R(7,9) 2.3924 -DE/DX = 0.0 ! ! R25 R(7,12) 2.777 -DE/DX = 0.0 ! ! R26 R(8,9) 2.4573 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0759 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R32 R(14,15) 1.0759 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.821 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8744 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0258 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1901 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.5032 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1917 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8788 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.0199 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8234 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8208 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.8778 -DE/DX = 0.0 ! ! A12 A(11,9,12) 119.0216 -DE/DX = 0.0 ! ! A13 A(9,12,13) 118.193 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.501 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1923 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0265 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8736 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8201 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5384 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.768 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0821 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7757 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 35.7907 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -177.7505 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -164.516 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -18.0572 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -164.5157 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) 35.7861 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) -18.0611 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) -177.7593 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) 177.7784 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) -35.7675 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 18.0801 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 164.5342 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-03|Freq|RHF|3-21G|C6H10|RW507|15-Feb-2010|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card R equired||0,1|C,-1.4390947658,-1.8577558396,1.1585081442|H,-1.536566768 7,-2.9250312874,1.232194966|H,-1.6264682122,-1.3394635275,2.0825584251 |C,-1.7627145949,-1.235752195,-0.0408626465|H,-1.9077484097,-0.1696995 103,-0.037585745|C,-1.4916160136,-1.8575394597,-1.2533405282|H,-1.5925 433674,-2.9247744371,-1.3231014307|H,-1.7187080568,-1.3387982909,-2.16 82300397|C,0.5284495622,-1.8183668946,-1.297357695|H,0.6262014795,-0.7 511012164,-1.3710725295|H,0.7155423212,-2.3367313626,-2.2214588174|C,0 .8521395209,-2.4405454036,-0.09804783|H,0.9972343144,-3.5065892225,-0. 1014267206|C,0.5811169954,-1.8188817245,1.1144608975|H,0.8086095638,-2 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 15 11:28:50 2010.