Entering Link 1 = C:\G03W\l1.exe PID= 2000. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 21-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ch1508\Computational\Mod3\Part 1\ChairTSOptFreq1.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=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 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(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=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; --------------- HF Opt1 ChairTS --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.42147 1.0835 0. H -1.75896 1.86031 0.66308 C -1.04997 1.44608 -1.28786 C -1.38596 -0.21592 0.48819 H -1.09579 2.4656 -1.6167 H -0.70516 0.71324 -1.9932 H -1.68399 -0.444 1.49259 H -1.05793 -1.03178 -0.12842 C -3.08439 -0.20848 -1.28791 H -2.73014 -0.99647 -1.92867 C -3.44267 -0.541 0.01176 C -3.15334 1.07436 -1.81481 H -3.37081 -1.54872 0.37093 H -3.80303 0.20415 0.69611 H -2.86428 1.27925 -2.82681 H -3.49924 1.90021 -1.22171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.4684 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.5931 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.5086 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.6324 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.5449 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.074 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.6223 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.2 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.3849 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.4919 calculate D2E/DX2 analytically ! ! R15 R(4,7) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(4,8) 1.074 calculate D2E/DX2 analytically ! ! R17 R(4,9) 2.4575 calculate D2E/DX2 analytically ! ! R18 R(4,11) 2.1361 calculate D2E/DX2 analytically ! ! R19 R(4,13) 2.3937 calculate D2E/DX2 analytically ! ! R20 R(4,14) 2.4621 calculate D2E/DX2 analytically ! ! R21 R(5,12) 2.4916 calculate D2E/DX2 analytically ! ! R22 R(6,9) 2.6472 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.4811 calculate D2E/DX2 analytically ! ! R24 R(7,11) 2.3011 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.4756 calculate D2E/DX2 analytically ! ! R26 R(8,11) 2.4388 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R30 R(11,13) 1.0722 calculate D2E/DX2 analytically ! ! R31 R(11,14) 1.074 calculate D2E/DX2 analytically ! ! R32 R(12,15) 1.0722 calculate D2E/DX2 analytically ! ! R33 R(12,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 124.3054 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 121.1212 calculate D2E/DX2 analytically ! ! A6 A(5,3,6) 117.4591 calculate D2E/DX2 analytically ! ! A7 A(1,4,7) 121.4197 calculate D2E/DX2 analytically ! ! A8 A(1,4,8) 121.1212 calculate D2E/DX2 analytically ! ! A9 A(7,4,8) 117.4591 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 117.8473 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 124.3054 calculate D2E/DX2 analytically ! ! A13 A(9,11,13) 121.4197 calculate D2E/DX2 analytically ! ! A14 A(9,11,14) 121.1212 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 117.4591 calculate D2E/DX2 analytically ! ! A16 A(9,12,15) 121.4197 calculate D2E/DX2 analytically ! ! A17 A(9,12,16) 121.1212 calculate D2E/DX2 analytically ! ! A18 A(15,12,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,14) 180.0 calculate D2E/DX2 analytically ! ! D11 D(12,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D12 D(12,9,11,14) 0.0 calculate D2E/DX2 analytically ! ! D13 D(10,9,12,15) 0.0 calculate D2E/DX2 analytically ! ! D14 D(10,9,12,16) 180.0 calculate D2E/DX2 analytically ! ! D15 D(11,9,12,15) 180.0 calculate D2E/DX2 analytically ! ! D16 D(11,9,12,16) 0.0 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 -1.421471 1.083499 0.000000 2 1 0 -1.758960 1.860311 0.663078 3 6 0 -1.049972 1.446075 -1.287865 4 6 0 -1.385957 -0.215916 0.488190 5 1 0 -1.095786 2.465601 -1.616703 6 1 0 -0.705162 0.713242 -1.993202 7 1 0 -1.683987 -0.444003 1.492591 8 1 0 -1.057931 -1.031776 -0.128421 9 6 0 -3.084392 -0.208479 -1.287909 10 1 0 -2.730138 -0.996474 -1.928671 11 6 0 -3.442675 -0.540997 0.011758 12 6 0 -3.153340 1.074364 -1.814813 13 1 0 -3.370811 -1.548718 0.370925 14 1 0 -3.803031 0.204149 0.696112 15 1 0 -2.864280 1.279253 -2.826807 16 1 0 -3.499242 1.900207 -1.221709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075643 0.000000 3 C 1.388549 2.116703 0.000000 4 C 1.388549 2.116703 2.455498 0.000000 5 H 2.151745 2.450220 1.072225 3.421302 0.000000 6 H 2.150126 3.079299 1.073983 2.735712 1.834422 7 H 2.151745 2.450220 3.421302 1.072225 4.298778 8 H 2.150126 3.079299 2.735712 1.073983 3.801061 9 C 2.468445 3.137357 2.622292 2.457491 3.348636 10 H 3.123887 3.977634 3.033091 2.873554 3.841146 11 C 2.593143 3.004229 3.370831 2.136060 4.147217 12 C 2.508585 2.949907 2.200000 3.176836 2.491649 13 H 3.296374 3.782182 4.136021 2.393692 5.024059 14 H 2.632424 2.631006 3.613569 2.462099 4.218111 15 H 3.179757 3.706570 2.384929 3.925580 2.449356 16 H 2.544939 2.565656 2.491894 3.444953 2.500458 6 7 8 9 10 6 H 0.000000 7 H 3.801061 0.000000 8 H 2.578166 1.834422 0.000000 9 C 2.647214 3.122144 2.475636 0.000000 10 H 2.651004 3.620040 2.457320 1.075643 0.000000 11 C 3.617590 2.301143 2.438753 1.388549 2.116703 12 C 2.481090 3.924712 3.416209 1.388549 2.116703 13 H 4.220337 2.307359 2.421981 2.151745 2.450220 14 H 4.133809 2.354746 3.121368 2.150126 3.079299 15 H 2.382658 4.797907 3.985604 2.151745 2.450220 16 H 3.132248 4.019689 3.968854 2.150126 3.079299 11 12 13 14 15 11 C 0.000000 12 C 2.455498 0.000000 13 H 1.072225 3.421302 0.000000 14 H 1.073983 2.735712 1.834422 0.000000 15 H 3.421302 1.072225 4.298778 3.801061 0.000000 16 H 2.735712 1.073983 3.801061 2.578166 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.503715 -1.061644 0.389039 2 1 0 0.567981 -1.254750 1.445252 3 6 0 1.606038 -0.492283 -0.234485 4 6 0 -0.676114 -1.398118 -0.261237 5 1 0 2.495353 -0.250660 0.313607 6 1 0 1.598979 -0.277163 -1.286679 7 1 0 -1.499953 -1.836482 0.266773 8 1 0 -0.797181 -1.228251 -1.314767 9 6 0 -0.508816 1.050255 -0.390631 10 1 0 -0.585277 1.216142 -1.450651 11 6 0 -1.589579 0.462877 0.253579 12 6 0 0.664159 1.437574 0.243548 13 1 0 -2.474441 0.181541 -0.282645 14 1 0 -1.569655 0.273170 1.310487 15 1 0 1.471120 1.887920 -0.300207 16 1 0 0.796671 1.296560 1.299954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5817315 4.1468210 2.5765446 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 233.5182559418 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.556825057 A.U. after 14 cycles Convg = 0.1916D-08 -V/T = 2.0012 S**2 = 0.0000 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. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 5 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.85D-15 Conv= 1.00D-12. Inverted reduced A of dimension 248 with in-core refinement. Isotropic polarizability for W= 0.000000 66.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 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 -- -11.17733 -11.17340 -11.16808 -11.16299 -11.15240 Alpha occ. eigenvalues -- -11.15159 -1.10673 -1.02274 -0.95797 -0.86936 Alpha occ. eigenvalues -- -0.76259 -0.76054 -0.65270 -0.63678 -0.61744 Alpha occ. eigenvalues -- -0.58216 -0.54361 -0.51510 -0.50374 -0.49786 Alpha occ. eigenvalues -- -0.49386 -0.28872 -0.27250 Alpha virt. eigenvalues -- 0.14052 0.19540 0.26551 0.27226 0.27747 Alpha virt. eigenvalues -- 0.29465 0.33186 0.33587 0.36824 0.37476 Alpha virt. eigenvalues -- 0.38322 0.38719 0.43119 0.52772 0.55561 Alpha virt. eigenvalues -- 0.57259 0.61686 0.88727 0.89469 0.91688 Alpha virt. eigenvalues -- 0.95035 0.95502 1.00475 1.04703 1.05218 Alpha virt. eigenvalues -- 1.06339 1.09010 1.12607 1.15149 1.19415 Alpha virt. eigenvalues -- 1.22215 1.29430 1.30277 1.32798 1.34955 Alpha virt. eigenvalues -- 1.35512 1.37651 1.41953 1.42387 1.42780 Alpha virt. eigenvalues -- 1.48604 1.55957 1.59967 1.64874 1.73907 Alpha virt. eigenvalues -- 1.81884 1.85055 2.14085 2.22239 2.26843 Alpha virt. eigenvalues -- 2.76169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.394772 0.405303 0.478135 0.459325 -0.046263 -0.050886 2 H 0.405303 0.452610 -0.038376 -0.038974 -0.001345 0.001836 3 C 0.478135 -0.038376 5.339776 -0.095039 0.391508 0.398266 4 C 0.459325 -0.038974 -0.095039 5.413879 0.002407 0.001878 5 H -0.046263 -0.001345 0.391508 0.002407 0.452254 -0.020753 6 H -0.050886 0.001836 0.398266 0.001878 -0.020753 0.460049 7 H -0.045623 -0.001306 0.002401 0.392963 -0.000044 0.000005 8 H -0.050465 0.001848 0.001864 0.400237 0.000011 0.001363 9 C -0.144821 0.001252 -0.059080 -0.091743 0.000927 -0.002513 10 H 0.001304 0.000005 0.000656 0.000329 0.000003 0.000638 11 C -0.065599 0.000551 -0.011667 0.046533 0.000026 0.000332 12 C -0.079970 0.000732 0.028814 -0.023661 -0.004877 -0.011752 13 H 0.001205 0.000005 0.000042 -0.009145 0.000000 -0.000001 14 H -0.002285 0.000763 0.000347 -0.013687 0.000000 0.000008 15 H 0.000341 0.000005 -0.007091 0.000185 -0.000953 -0.000720 16 H -0.004083 0.000527 -0.012107 0.000696 -0.000266 0.000742 7 8 9 10 11 12 1 C -0.045623 -0.050465 -0.144821 0.001304 -0.065599 -0.079970 2 H -0.001306 0.001848 0.001252 0.000005 0.000551 0.000732 3 C 0.002401 0.001864 -0.059080 0.000656 -0.011667 0.028814 4 C 0.392963 0.400237 -0.091743 0.000329 0.046533 -0.023661 5 H -0.000044 0.000011 0.000927 0.000003 0.000026 -0.004877 6 H 0.000005 0.001363 -0.002513 0.000638 0.000332 -0.011752 7 H 0.452768 -0.019732 0.000530 0.000017 -0.011130 0.000212 8 H -0.019732 0.462520 -0.005175 0.000741 -0.016175 0.000765 9 C 0.000530 -0.005175 5.404873 0.405213 0.452917 0.484977 10 H 0.000017 0.000741 0.405213 0.452656 -0.040158 -0.037392 11 C -0.011130 -0.016175 0.452917 -0.040158 5.373098 -0.094962 12 C 0.000212 0.000765 0.484977 -0.037392 -0.094962 5.374123 13 H -0.001611 -0.000329 -0.046117 -0.001267 0.391378 0.002406 14 H -0.000808 0.000930 -0.049589 0.001826 0.397110 0.001931 15 H 0.000000 -0.000007 -0.046480 -0.001377 0.002424 0.393897 16 H -0.000007 0.000007 -0.051859 0.001862 0.001717 0.400900 13 14 15 16 1 C 0.001205 -0.002285 0.000341 -0.004083 2 H 0.000005 0.000763 0.000005 0.000527 3 C 0.000042 0.000347 -0.007091 -0.012107 4 C -0.009145 -0.013687 0.000185 0.000696 5 H 0.000000 0.000000 -0.000953 -0.000266 6 H -0.000001 0.000008 -0.000720 0.000742 7 H -0.001611 -0.000808 0.000000 -0.000007 8 H -0.000329 0.000930 -0.000007 0.000007 9 C -0.046117 -0.049589 -0.046480 -0.051859 10 H -0.001267 0.001826 -0.001377 0.001862 11 C 0.391378 0.397110 0.002424 0.001717 12 C 0.002406 0.001931 0.393897 0.400900 13 H 0.451034 -0.020055 -0.000045 0.000008 14 H -0.020055 0.456064 0.000007 0.001370 15 H -0.000045 0.000007 0.455374 -0.020544 16 H 0.000008 0.001370 -0.020544 0.465055 Mulliken atomic charges: 1 1 C -0.250389 2 H 0.214564 3 C -0.418450 4 C -0.446184 5 H 0.227365 6 H 0.221509 7 H 0.231366 8 H 0.221595 9 C -0.253311 10 H 0.214943 11 C -0.426395 12 C -0.436143 13 H 0.232493 14 H 0.226068 15 H 0.224985 16 H 0.215982 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035825 2 H 0.000000 3 C 0.030424 4 C 0.006778 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.038367 10 H 0.000000 11 C 0.032167 12 C 0.004823 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.188785 2 H 0.027255 3 C 0.046373 4 C -0.048945 5 H 0.050594 6 H 0.020841 7 H 0.065640 8 H 0.023927 9 C -0.175541 10 H 0.027756 11 C 0.039029 12 C -0.048190 13 H 0.051865 14 H 0.024337 15 H 0.063266 16 H 0.020577 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.161530 2 H 0.000000 3 C 0.117808 4 C 0.040622 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.147785 10 H 0.000000 11 C 0.115231 12 C 0.035653 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 556.4103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1121 Y= -0.0609 Z= 0.0049 Tot= 0.1276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3386 YY= -46.2615 ZZ= -35.9662 XY= 4.2097 XZ= 0.3297 YZ= -1.2524 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1835 YY= -6.7394 ZZ= 3.5559 XY= 4.2097 XZ= 0.3297 YZ= -1.2524 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0962 YYY= 0.0027 ZZZ= 0.0351 XYY= 0.0686 XXY= -0.2512 XXZ= 0.0716 XZZ= -0.0572 YZZ= 0.0415 YYZ= 0.1579 XYZ= -0.0792 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -328.6134 YYYY= -361.0777 ZZZZ= -91.7582 XXXY= 17.2848 XXXZ= 4.7342 YYYX= 17.4322 YYYZ= -6.6445 ZZZX= 0.6095 ZZZY= -2.5811 XXYY= -116.0395 XXZZ= -71.6437 YYZZ= -69.3674 XXYZ= -3.0582 YYXZ= -0.9359 ZZXY= 2.0214 N-N= 2.335182559418D+02 E-N=-1.005282977844D+03 KE= 2.312732128652D+02 Exact polarizability: 79.696 2.250 67.443 -2.607 4.595 53.702 Approx polarizability: 79.526 5.183 62.457 -1.781 2.818 50.376 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.088900703 0.018635588 0.023112575 2 1 -0.000414188 -0.000151059 -0.000365702 3 6 -0.037313281 -0.010726840 0.023949723 4 6 -0.032751676 0.016585860 -0.006543625 5 1 0.007421389 0.000761390 0.002780137 6 1 0.010113693 0.003699592 0.004395791 7 1 0.015930854 0.002793612 0.004907959 8 1 0.011745277 0.002938393 0.006806338 9 6 -0.088940611 -0.006606981 -0.038593375 10 1 0.000304321 0.000116219 0.000428586 11 6 0.042709850 0.008304185 -0.014344460 12 6 0.025391472 -0.025191551 0.010702760 13 1 -0.011522042 -0.001737507 -0.003983245 14 1 -0.010527454 -0.003907035 -0.004318093 15 1 -0.011392941 -0.002428090 -0.003199325 16 1 -0.009655366 -0.003085777 -0.005736046 ------------------------------------------------------------------- Cartesian Forces: Max 0.088940611 RMS 0.023473595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035567170 RMS 0.010449800 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 --- -0.05053 0.00588 0.01153 0.01441 0.01518 Eigenvalues --- 0.01850 0.02009 0.02158 0.02196 0.02282 Eigenvalues --- 0.02342 0.02717 0.02797 0.03626 0.04338 Eigenvalues --- 0.04952 0.07306 0.10453 0.10809 0.10827 Eigenvalues --- 0.12140 0.12252 0.12350 0.12419 0.15117 Eigenvalues --- 0.15359 0.17595 0.17662 0.27249 0.36380 Eigenvalues --- 0.36655 0.37301 0.38089 0.38631 0.39077 Eigenvalues --- 0.39248 0.39565 0.39886 0.40009 0.45425 Eigenvalues --- 0.45869 0.501571000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00056 0.13314 -0.14236 0.00395 0.11727 R6 R7 R8 R9 R10 1 -0.09255 -0.02216 0.04059 0.00610 0.00876 R11 R12 R13 R14 R15 1 -0.10658 -0.35333 -0.12215 -0.12572 -0.00120 R16 R17 R18 R19 R20 1 -0.00913 0.10479 0.37545 0.16236 0.13893 R21 R22 R23 R24 R25 1 -0.17612 0.02699 -0.11848 0.11009 -0.03659 R26 R27 R28 R29 R30 1 0.13766 0.00023 -0.13815 0.13668 -0.00578 R31 R32 R33 A1 A2 1 -0.01040 0.00116 0.00815 -0.01897 0.03072 A3 A4 A5 A6 A7 1 -0.01175 0.00873 -0.03138 0.02265 0.00120 A8 A9 A10 A11 A12 1 0.03491 -0.03610 0.02286 -0.02702 0.00417 A13 A14 A15 A16 A17 1 -0.00486 0.03053 -0.02566 0.00459 -0.03523 A18 D1 D2 D3 D4 1 0.03064 0.20196 -0.09238 0.18186 -0.11249 D5 D6 D7 D8 D9 1 0.22428 -0.10745 0.24439 -0.08735 0.21503 D10 D11 D12 D13 D14 1 -0.09918 0.19907 -0.11515 0.21206 -0.09660 D15 D16 1 0.22802 -0.08064 RFO step: Lambda0=7.877754919D-04 Lambda=-5.17727951D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.03010802 RMS(Int)= 0.00089734 Iteration 2 RMS(Cart)= 0.00076943 RMS(Int)= 0.00061780 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00061780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.00020 0.00000 -0.00027 -0.00027 2.03240 R2 2.62398 -0.03087 0.00000 -0.01063 -0.01095 2.61303 R3 2.62398 -0.02201 0.00000 -0.01572 -0.01609 2.60789 R4 4.66469 0.03557 0.00000 0.13421 0.13420 4.79888 R5 4.90033 0.00348 0.00000 0.02547 0.02581 4.92614 R6 4.74054 0.01013 0.00000 0.04645 0.04673 4.78727 R7 4.97456 0.00087 0.00000 0.00851 0.00903 4.98360 R8 4.80924 0.00285 0.00000 0.03162 0.03219 4.84143 R9 2.02621 -0.00440 0.00000 -0.00111 -0.00083 2.02538 R10 2.02953 0.00006 0.00000 -0.00019 -0.00015 2.02939 R11 4.95541 0.00186 0.00000 0.01056 0.01070 4.96612 R12 4.15740 0.00177 0.00000 -0.05780 -0.05750 4.09989 R13 4.50686 0.01302 0.00000 0.03856 0.03799 4.54485 R14 4.70900 -0.00651 0.00000 -0.04215 -0.04251 4.66649 R15 2.02621 -0.00566 0.00000 -0.00330 -0.00306 2.02315 R16 2.02953 -0.00064 0.00000 -0.00122 -0.00118 2.02835 R17 4.64399 0.01273 0.00000 0.06419 0.06444 4.70843 R18 4.03657 -0.00100 0.00000 -0.01670 -0.01656 4.02001 R19 4.52342 0.00888 0.00000 0.03591 0.03538 4.55881 R20 4.65269 -0.00560 0.00000 -0.01910 -0.01940 4.63329 R21 4.70853 0.00838 0.00000 0.00429 0.00374 4.71227 R22 5.00251 -0.00078 0.00000 0.00714 0.00780 5.01031 R23 4.68858 -0.00442 0.00000 -0.03344 -0.03385 4.65473 R24 4.34853 0.01373 0.00000 0.06194 0.06136 4.40989 R25 4.67827 0.00584 0.00000 0.03835 0.03893 4.71720 R26 4.60858 -0.00677 0.00000 -0.02158 -0.02192 4.58665 R27 2.03267 -0.00024 0.00000 -0.00017 -0.00017 2.03250 R28 2.62398 -0.02269 0.00000 -0.01577 -0.01611 2.60787 R29 2.62398 -0.03087 0.00000 -0.01076 -0.01113 2.61285 R30 2.02621 -0.00448 0.00000 -0.00171 -0.00146 2.02476 R31 2.02953 0.00067 0.00000 -0.00051 -0.00048 2.02906 R32 2.02621 -0.00560 0.00000 -0.00319 -0.00294 2.02327 R33 2.02953 -0.00006 0.00000 -0.00036 -0.00032 2.02921 A1 2.05682 0.00181 0.00000 0.00708 0.00713 2.06396 A2 2.05682 0.00203 0.00000 0.00872 0.00877 2.06559 A3 2.16954 -0.00384 0.00000 -0.01580 -0.01678 2.15276 A4 2.11917 -0.00192 0.00000 0.00463 0.00339 2.12257 A5 2.11396 0.00251 0.00000 -0.00460 -0.00647 2.10749 A6 2.05005 -0.00059 0.00000 -0.00003 -0.00127 2.04878 A7 2.11917 0.00047 0.00000 0.00623 0.00567 2.12484 A8 2.11396 -0.00180 0.00000 -0.00651 -0.00756 2.10640 A9 2.05005 0.00133 0.00000 0.00028 -0.00023 2.04982 A10 2.05682 0.00170 0.00000 0.00744 0.00755 2.06437 A11 2.05682 0.00212 0.00000 0.00739 0.00749 2.06432 A12 2.16954 -0.00381 0.00000 -0.01483 -0.01586 2.15367 A13 2.11917 -0.00140 0.00000 0.00306 0.00243 2.12160 A14 2.11396 0.00118 0.00000 -0.00232 -0.00347 2.11049 A15 2.05005 0.00022 0.00000 -0.00074 -0.00140 2.04865 A16 2.11917 -0.00037 0.00000 0.00689 0.00567 2.12484 A17 2.11396 -0.00017 0.00000 -0.00854 -0.01026 2.10371 A18 2.05005 0.00054 0.00000 0.00165 0.00047 2.05052 D1 0.00000 0.00629 0.00000 0.05308 0.05313 0.05313 D2 3.14159 -0.00805 0.00000 -0.04946 -0.04955 3.09204 D3 -3.14159 -0.00530 0.00000 0.00656 0.00724 -3.13435 D4 0.00000 -0.01964 0.00000 -0.09598 -0.09544 -0.09544 D5 0.00000 -0.00943 0.00000 -0.03856 -0.03871 -0.03871 D6 3.14159 0.00672 0.00000 0.03301 0.03310 -3.10849 D7 3.14159 0.00216 0.00000 0.00796 0.00722 -3.13437 D8 0.00000 0.01831 0.00000 0.07953 0.07903 0.07903 D9 0.00000 -0.00969 0.00000 -0.03694 -0.03703 -0.03703 D10 3.14159 0.00801 0.00000 0.03981 0.03992 -3.10167 D11 3.14159 0.00205 0.00000 0.00796 0.00728 -3.13431 D12 0.00000 0.01975 0.00000 0.08471 0.08424 0.08424 D13 0.00000 0.00594 0.00000 0.05621 0.05631 0.05631 D14 -3.14159 -0.00684 0.00000 -0.04347 -0.04355 3.09804 D15 -3.14159 -0.00580 0.00000 0.01131 0.01199 -3.12960 D16 0.00000 -0.01857 0.00000 -0.08837 -0.08786 -0.08786 Item Value Threshold Converged? Maximum Force 0.035567 0.000450 NO RMS Force 0.010450 0.000300 NO Maximum Displacement 0.078932 0.001800 NO RMS Displacement 0.030437 0.001200 NO Predicted change in Energy=-1.807855D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400637 1.099272 0.025492 2 1 0 -1.719389 1.880379 0.692556 3 6 0 -1.073301 1.441069 -1.273753 4 6 0 -1.389415 -0.198691 0.494171 5 1 0 -1.085024 2.459778 -1.606647 6 1 0 -0.707076 0.701136 -1.960523 7 1 0 -1.653993 -0.435143 1.504263 8 1 0 -1.049516 -1.003402 -0.129532 9 6 0 -3.105351 -0.224899 -1.312183 10 1 0 -2.771907 -1.016942 -1.958943 11 6 0 -3.428577 -0.538339 -0.007671 12 6 0 -3.139409 1.062054 -1.816511 13 1 0 -3.385661 -1.545960 0.354093 14 1 0 -3.800607 0.212085 0.664159 15 1 0 -2.893511 1.273938 -2.836791 16 1 0 -3.503761 1.874000 -1.215624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075502 0.000000 3 C 1.382755 2.115844 0.000000 4 C 1.380034 2.114420 2.431933 0.000000 5 H 2.148131 2.454477 1.071786 3.401992 0.000000 6 H 2.140980 3.074771 1.073906 2.701999 1.833274 7 H 2.146016 2.454544 3.402169 1.070606 4.287430 8 H 2.137419 3.072581 2.699120 1.073357 3.765203 9 C 2.539459 3.220569 2.627956 2.491593 3.372821 10 H 3.208852 4.066043 3.065382 2.932335 3.880370 11 C 2.606801 3.043327 3.326913 2.127296 4.127672 12 C 2.533316 2.996920 2.169571 3.160887 2.493627 13 H 3.323485 3.825025 4.113300 2.412416 5.018304 14 H 2.637205 2.667485 3.564281 2.451832 4.193218 15 H 3.232932 3.768637 2.405033 3.940337 2.487991 16 H 2.561972 2.612503 2.469401 3.419051 2.519191 6 7 8 9 10 6 H 0.000000 7 H 3.767297 0.000000 8 H 2.524925 1.832375 0.000000 9 C 2.651341 3.175376 2.496234 0.000000 10 H 2.686136 3.685380 2.512680 1.075554 0.000000 11 C 3.571625 2.333612 2.427152 1.380026 2.113703 12 C 2.463178 3.933904 3.388164 1.382662 2.116026 13 H 4.193055 2.357007 2.446596 2.144820 2.450855 14 H 4.086326 2.394292 3.110603 2.140155 3.073987 15 H 2.424139 4.827227 3.989467 2.148446 2.456326 16 H 3.122808 4.018902 3.934763 2.138558 3.073382 11 12 13 14 15 11 C 0.000000 12 C 2.432443 0.000000 13 H 1.071455 3.402043 0.000000 14 H 1.073731 2.704321 1.832770 0.000000 15 H 3.402142 1.070669 4.286698 3.769219 0.000000 16 H 2.698923 1.073814 3.764849 2.526591 1.833211 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.593652 -1.062168 0.374878 2 1 0 0.693186 -1.288456 1.421582 3 6 0 1.613156 -0.361808 -0.243282 4 6 0 -0.566935 -1.439217 -0.269612 5 1 0 2.506272 -0.088610 0.282484 6 1 0 1.576577 -0.153826 -1.296221 7 1 0 -1.343214 -1.975767 0.236058 8 1 0 -0.693384 -1.259243 -1.320191 9 6 0 -0.599434 1.049866 -0.376595 10 1 0 -0.709094 1.251097 -1.427451 11 6 0 -1.598648 0.343682 0.261642 12 6 0 0.558359 1.467971 0.253053 13 1 0 -2.481575 0.028348 -0.257029 14 1 0 -1.550334 0.150680 1.316779 15 1 0 1.312136 2.024210 -0.265358 16 1 0 0.688532 1.321610 1.308851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5702476 4.1660393 2.5756579 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 233.7296112885 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.574837538 A.U. after 14 cycles Convg = 0.1899D-08 -V/T = 2.0010 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.073211815 0.016369236 0.021793382 2 1 -0.000562083 -0.000134765 -0.000333230 3 6 -0.033143301 -0.007916173 0.014431417 4 6 -0.029148141 0.010275932 -0.004338428 5 1 0.006205826 0.000879341 0.002062110 6 1 0.008809076 0.003989230 0.003476697 7 1 0.013448592 0.001926272 0.005088809 8 1 0.010740546 0.001958961 0.006626002 9 6 -0.073590115 -0.007944429 -0.032914616 10 1 0.000490399 0.000113136 0.000390454 11 6 0.035986074 0.005778031 -0.008297525 12 6 0.024903926 -0.015475755 0.007956811 13 1 -0.009710244 -0.001877602 -0.002879939 14 1 -0.009314846 -0.003979820 -0.003478517 15 1 -0.009748878 -0.001749072 -0.003658111 16 1 -0.008578647 -0.002212521 -0.005925318 ------------------------------------------------------------------- Cartesian Forces: Max 0.073590115 RMS 0.019524561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028148667 RMS 0.007863250 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 --- -0.05047 0.00683 0.01153 0.01441 0.01517 Eigenvalues --- 0.01812 0.02025 0.02158 0.02198 0.02281 Eigenvalues --- 0.02337 0.02724 0.02838 0.03621 0.04337 Eigenvalues --- 0.04911 0.07337 0.10432 0.10792 0.10809 Eigenvalues --- 0.12111 0.12217 0.12328 0.12398 0.15107 Eigenvalues --- 0.15350 0.17581 0.17657 0.27241 0.36375 Eigenvalues --- 0.36639 0.37289 0.38079 0.38611 0.39077 Eigenvalues --- 0.39240 0.39557 0.39884 0.40007 0.45384 Eigenvalues --- 0.45865 0.502801000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00054 0.13398 -0.14203 0.00358 0.12032 R6 R7 R8 R9 R10 1 -0.09238 -0.02112 0.04182 0.00618 0.00859 R11 R12 R13 R14 R15 1 -0.10828 -0.35199 -0.12245 -0.12530 -0.00089 R16 R17 R18 R19 R20 1 -0.00941 0.10592 0.37591 0.16247 0.13979 R21 R22 R23 R24 R25 1 -0.17623 0.02920 -0.11788 0.10956 -0.03533 R26 R27 R28 R29 R30 1 0.13853 0.00023 -0.13848 0.13699 -0.00562 R31 R32 R33 A1 A2 1 -0.01049 0.00118 0.00816 -0.02003 0.02959 A3 A4 A5 A6 A7 1 -0.01029 0.00013 -0.03959 0.01457 0.00736 A8 A9 A10 A11 A12 1 0.04203 -0.02961 0.02286 -0.02711 0.00484 A13 A14 A15 A16 A17 1 0.00142 0.03783 -0.01923 -0.00454 -0.04304 A18 D1 D2 D3 D4 1 0.02213 0.20084 -0.09155 0.18231 -0.11008 D5 D6 D7 D8 D9 1 0.22414 -0.10845 0.24391 -0.08867 0.21449 D10 D11 D12 D13 D14 1 -0.10021 0.19896 -0.11574 0.21061 -0.09593 D15 D16 1 0.22733 -0.07921 RFO step: Lambda0=3.474004880D-04 Lambda=-4.10541968D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.02825962 RMS(Int)= 0.00087455 Iteration 2 RMS(Cart)= 0.00072751 RMS(Int)= 0.00061860 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00061860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03240 -0.00014 0.00000 -0.00029 -0.00029 2.03211 R2 2.61303 -0.01953 0.00000 -0.00487 -0.00517 2.60786 R3 2.60789 -0.01348 0.00000 -0.00761 -0.00794 2.59994 R4 4.79888 0.02815 0.00000 0.12681 0.12674 4.92563 R5 4.92614 0.00349 0.00000 0.02219 0.02243 4.94857 R6 4.78727 0.00901 0.00000 0.04575 0.04594 4.83322 R7 4.98360 0.00145 0.00000 0.01348 0.01404 4.99764 R8 4.84143 0.00372 0.00000 0.03788 0.03843 4.87986 R9 2.02538 -0.00268 0.00000 0.00010 0.00033 2.02572 R10 2.02939 0.00003 0.00000 -0.00028 -0.00024 2.02915 R11 4.96612 0.00216 0.00000 0.01045 0.01050 4.97661 R12 4.09989 -0.00070 0.00000 -0.05912 -0.05891 4.04099 R13 4.54485 0.01006 0.00000 0.03522 0.03477 4.57963 R14 4.66649 -0.00602 0.00000 -0.04241 -0.04277 4.62372 R15 2.02315 -0.00358 0.00000 -0.00151 -0.00129 2.02186 R16 2.02835 -0.00044 0.00000 -0.00087 -0.00081 2.02754 R17 4.70843 0.01112 0.00000 0.06071 0.06092 4.76935 R18 4.02001 -0.00221 0.00000 -0.02839 -0.02823 3.99177 R19 4.55881 0.00679 0.00000 0.02853 0.02806 4.58687 R20 4.63329 -0.00499 0.00000 -0.02368 -0.02398 4.60931 R21 4.71227 0.00564 0.00000 -0.00041 -0.00086 4.71141 R22 5.01031 0.00027 0.00000 0.01198 0.01266 5.02297 R23 4.65473 -0.00432 0.00000 -0.03433 -0.03472 4.62001 R24 4.40989 0.01120 0.00000 0.05779 0.05731 4.46720 R25 4.71720 0.00613 0.00000 0.04672 0.04727 4.76447 R26 4.58665 -0.00585 0.00000 -0.02500 -0.02536 4.56129 R27 2.03250 -0.00017 0.00000 -0.00022 -0.00022 2.03228 R28 2.60787 -0.01397 0.00000 -0.00788 -0.00818 2.59969 R29 2.61285 -0.01948 0.00000 -0.00476 -0.00508 2.60777 R30 2.02476 -0.00280 0.00000 -0.00037 -0.00014 2.02462 R31 2.02906 0.00043 0.00000 -0.00051 -0.00048 2.02858 R32 2.02327 -0.00344 0.00000 -0.00124 -0.00103 2.02224 R33 2.02921 -0.00007 0.00000 -0.00035 -0.00030 2.02891 A1 2.06396 0.00151 0.00000 0.00609 0.00610 2.07005 A2 2.06559 0.00158 0.00000 0.00653 0.00654 2.07213 A3 2.15276 -0.00345 0.00000 -0.01441 -0.01531 2.13744 A4 2.12257 -0.00140 0.00000 0.00102 -0.00021 2.12235 A5 2.10749 0.00101 0.00000 -0.00741 -0.00920 2.09829 A6 2.04878 -0.00074 0.00000 -0.00216 -0.00336 2.04542 A7 2.12484 0.00034 0.00000 0.00312 0.00228 2.12713 A8 2.10640 -0.00190 0.00000 -0.00739 -0.00864 2.09776 A9 2.04982 0.00071 0.00000 -0.00061 -0.00137 2.04845 A10 2.06437 0.00136 0.00000 0.00597 0.00602 2.07039 A11 2.06432 0.00171 0.00000 0.00607 0.00612 2.07044 A12 2.15367 -0.00342 0.00000 -0.01374 -0.01469 2.13899 A13 2.12160 -0.00098 0.00000 0.00122 0.00036 2.12196 A14 2.11049 0.00013 0.00000 -0.00517 -0.00650 2.10400 A15 2.04865 -0.00013 0.00000 -0.00145 -0.00228 2.04637 A16 2.12484 -0.00031 0.00000 0.00231 0.00104 2.12588 A17 2.10371 -0.00076 0.00000 -0.00928 -0.01096 2.09275 A18 2.05052 0.00008 0.00000 -0.00124 -0.00245 2.04808 D1 0.05313 0.00607 0.00000 0.05238 0.05234 0.10547 D2 3.09204 -0.00720 0.00000 -0.04840 -0.04835 3.04370 D3 -3.13435 -0.00321 0.00000 0.00592 0.00642 -3.12793 D4 -0.09544 -0.01648 0.00000 -0.09486 -0.09427 -0.18970 D5 -0.03871 -0.00834 0.00000 -0.04597 -0.04602 -0.08473 D6 -3.10849 0.00599 0.00000 0.03646 0.03651 -3.07198 D7 -3.13437 0.00095 0.00000 0.00055 -0.00004 -3.13441 D8 0.07903 0.01528 0.00000 0.08297 0.08249 0.16153 D9 -0.03703 -0.00841 0.00000 -0.04306 -0.04309 -0.08013 D10 -3.10167 0.00715 0.00000 0.04210 0.04210 -3.05957 D11 -3.13431 0.00098 0.00000 0.00253 0.00198 -3.13233 D12 0.08424 0.01654 0.00000 0.08769 0.08717 0.17141 D13 0.05631 0.00594 0.00000 0.05639 0.05637 0.11268 D14 3.09804 -0.00608 0.00000 -0.04302 -0.04303 3.05502 D15 -3.12960 -0.00346 0.00000 0.01080 0.01129 -3.11831 D16 -0.08786 -0.01548 0.00000 -0.08862 -0.08810 -0.17597 Item Value Threshold Converged? Maximum Force 0.028149 0.000450 NO RMS Force 0.007863 0.000300 NO Maximum Displacement 0.078129 0.001800 NO RMS Displacement 0.028540 0.001200 NO Predicted change in Energy=-1.459599D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380373 1.113575 0.048965 2 1 0 -1.680290 1.898416 0.720117 3 6 0 -1.096800 1.437815 -1.262109 4 6 0 -1.396278 -0.185559 0.501633 5 1 0 -1.076099 2.455874 -1.597118 6 1 0 -0.709099 0.692994 -1.931384 7 1 0 -1.623748 -0.426667 1.518914 8 1 0 -1.041412 -0.980065 -0.126068 9 6 0 -3.125913 -0.239291 -1.335535 10 1 0 -2.813251 -1.034881 -1.988101 11 6 0 -3.411937 -0.537169 -0.023283 12 6 0 -3.124760 1.052664 -1.820490 13 1 0 -3.400158 -1.545523 0.338581 14 1 0 -3.798223 0.217032 0.635741 15 1 0 -2.921026 1.268986 -2.848529 16 1 0 -3.507767 1.852133 -1.214778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075347 0.000000 3 C 1.380022 2.117034 0.000000 4 C 1.375831 2.114557 2.415744 0.000000 5 H 2.145679 2.458736 1.071962 3.388870 0.000000 6 H 2.132903 3.070294 1.073778 2.676498 1.831439 7 H 2.142972 2.459124 3.389404 1.069923 4.280026 8 H 2.128112 3.067547 2.672040 1.072930 3.737762 9 C 2.606530 3.299291 2.633510 2.523829 3.396185 10 H 3.289170 4.149973 3.096368 2.987965 3.918664 11 C 2.618669 3.079500 3.285591 2.112356 4.109915 12 C 2.557628 3.042445 2.138400 3.148508 2.493171 13 H 3.351748 3.868363 4.094871 2.427266 5.015910 14 H 2.644636 2.705516 3.519920 2.439140 4.172293 15 H 3.285306 3.830253 2.423434 3.957795 2.525566 16 H 2.582310 2.661886 2.446766 3.399507 2.534501 6 7 8 9 10 6 H 0.000000 7 H 3.740960 0.000000 8 H 2.483691 1.830664 0.000000 9 C 2.658040 3.231020 2.521250 0.000000 10 H 2.723274 3.752865 2.570911 1.075436 0.000000 11 C 3.529798 2.363938 2.413733 1.375698 2.113445 12 C 2.444806 3.948807 3.367995 1.379975 2.117304 13 H 4.171989 2.408455 2.469681 2.141055 2.453296 14 H 4.044670 2.433657 3.100549 2.132173 3.069528 15 H 2.462832 4.861350 4.000371 2.146166 2.461657 16 H 3.112823 4.026852 3.910184 2.129425 3.068425 11 12 13 14 15 11 C 0.000000 12 C 2.416607 0.000000 13 H 1.071383 3.389396 0.000000 14 H 1.073476 2.680467 1.831219 0.000000 15 H 3.388982 1.070125 4.278866 3.743824 0.000000 16 H 2.671631 1.073653 3.737455 2.486432 1.831247 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.710584 -1.035806 0.359702 2 1 0 0.855503 -1.285253 1.395629 3 6 0 1.617418 -0.193026 -0.250080 4 6 0 -0.425273 -1.482442 -0.275322 5 1 0 2.504445 0.136677 0.253489 6 1 0 1.550141 0.001975 -1.303858 7 1 0 -1.125397 -2.130670 0.208788 8 1 0 -0.563469 -1.302237 -1.323944 9 6 0 -0.715803 1.023126 -0.361559 10 1 0 -0.868703 1.249304 -1.401764 11 6 0 -1.605179 0.183312 0.267940 12 6 0 0.419136 1.503187 0.259558 13 1 0 -2.477409 -0.186875 -0.232099 14 1 0 -1.526253 -0.003991 1.321998 15 1 0 1.092043 2.172723 -0.234491 16 1 0 0.553796 1.358245 1.314825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5728037 4.1661189 2.5698188 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 233.7696170404 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.589279033 A.U. after 14 cycles Convg = 0.2050D-08 -V/T = 2.0010 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059167492 0.013779981 0.019373041 2 1 -0.000739815 -0.000127539 -0.000317546 3 6 -0.028289396 -0.005934489 0.007956064 4 6 -0.024861186 0.006019638 -0.002910816 5 1 0.004897670 0.000695597 0.001447641 6 1 0.007520535 0.004138474 0.002419179 7 1 0.010984364 0.001246942 0.004702712 8 1 0.009492906 0.001091089 0.006401123 9 6 -0.059806666 -0.008025399 -0.027186271 10 1 0.000691415 0.000129240 0.000362502 11 6 0.029416868 0.003954725 -0.004423380 12 6 0.022746306 -0.008825052 0.006107657 13 1 -0.007907935 -0.001634396 -0.002016953 14 1 -0.008001738 -0.004005836 -0.002499422 15 1 -0.007877826 -0.001159659 -0.003501511 16 1 -0.007432993 -0.001343317 -0.005914022 ------------------------------------------------------------------- Cartesian Forces: Max 0.059806666 RMS 0.015974170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021568007 RMS 0.005896978 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 --- -0.05041 0.00831 0.01152 0.01441 0.01514 Eigenvalues --- 0.01766 0.02051 0.02157 0.02210 0.02278 Eigenvalues --- 0.02336 0.02727 0.02967 0.03613 0.04334 Eigenvalues --- 0.04861 0.07429 0.10365 0.10740 0.10752 Eigenvalues --- 0.12023 0.12113 0.12253 0.12327 0.15079 Eigenvalues --- 0.15324 0.17538 0.17645 0.27222 0.36362 Eigenvalues --- 0.36592 0.37251 0.38052 0.38550 0.39077 Eigenvalues --- 0.39215 0.39533 0.39878 0.40000 0.45273 Eigenvalues --- 0.45854 0.504911000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00052 0.13482 -0.14159 0.00456 0.12327 R6 R7 R8 R9 R10 1 -0.09178 -0.01982 0.04348 0.00608 0.00837 R11 R12 R13 R14 R15 1 -0.10996 -0.35182 -0.12223 -0.12542 -0.00056 R16 R17 R18 R19 R20 1 -0.00961 0.10741 0.37607 0.16273 0.14019 R21 R22 R23 R24 R25 1 -0.17611 0.03147 -0.11777 0.10971 -0.03325 R26 R27 R28 R29 R30 1 0.13904 0.00024 -0.13861 0.13734 -0.00542 R31 R32 R33 A1 A2 1 -0.01047 0.00112 0.00813 -0.02097 0.02859 A3 A4 A5 A6 A7 1 -0.00912 -0.00830 -0.04768 0.00635 0.01465 A8 A9 A10 A11 A12 1 0.05028 -0.02209 0.02298 -0.02703 0.00522 A13 A14 A15 A16 A17 1 0.00848 0.04599 -0.01209 -0.01356 -0.05098 A18 D1 D2 D3 D4 1 0.01333 0.19980 -0.09084 0.18197 -0.10867 D5 D6 D7 D8 D9 1 0.22302 -0.10860 0.24336 -0.08826 0.21289 D10 D11 D12 D13 D14 1 -0.10031 0.19871 -0.11450 0.20939 -0.09542 D15 D16 1 0.22602 -0.07878 RFO step: Lambda0=1.249795964D-04 Lambda=-3.09253060D-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)= 0.02591831 RMS(Int)= 0.00079346 Iteration 2 RMS(Cart)= 0.00061598 RMS(Int)= 0.00057790 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00057790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03211 -0.00008 0.00000 -0.00022 -0.00022 2.03189 R2 2.60786 -0.01158 0.00000 -0.00047 -0.00062 2.60724 R3 2.59994 -0.00761 0.00000 -0.00112 -0.00134 2.59860 R4 4.92563 0.02157 0.00000 0.11815 0.11793 5.04356 R5 4.94857 0.00321 0.00000 0.02084 0.02095 4.96952 R6 4.83322 0.00759 0.00000 0.04567 0.04571 4.87893 R7 4.99764 0.00204 0.00000 0.02362 0.02412 5.02175 R8 4.87986 0.00428 0.00000 0.04880 0.04921 4.92907 R9 2.02572 -0.00150 0.00000 0.00088 0.00100 2.02671 R10 2.02915 -0.00002 0.00000 -0.00035 -0.00030 2.02885 R11 4.97661 0.00210 0.00000 0.01100 0.01092 4.98753 R12 4.04099 -0.00209 0.00000 -0.05770 -0.05751 3.98348 R13 4.57963 0.00739 0.00000 0.02972 0.02954 4.60916 R14 4.62372 -0.00528 0.00000 -0.03995 -0.04027 4.58345 R15 2.02186 -0.00211 0.00000 -0.00009 0.00005 2.02191 R16 2.02754 -0.00033 0.00000 -0.00074 -0.00068 2.02687 R17 4.76935 0.00935 0.00000 0.05974 0.05984 4.82919 R18 3.99177 -0.00274 0.00000 -0.03526 -0.03505 3.95673 R19 4.58687 0.00496 0.00000 0.02289 0.02260 4.60947 R20 4.60931 -0.00433 0.00000 -0.02599 -0.02628 4.58303 R21 4.71141 0.00345 0.00000 -0.00557 -0.00578 4.70563 R22 5.02297 0.00123 0.00000 0.02179 0.02234 5.04531 R23 4.62001 -0.00394 0.00000 -0.03247 -0.03283 4.58719 R24 4.46720 0.00883 0.00000 0.05450 0.05423 4.52143 R25 4.76447 0.00625 0.00000 0.06081 0.06126 4.82574 R26 4.56129 -0.00495 0.00000 -0.02592 -0.02624 4.53506 R27 2.03228 -0.00011 0.00000 -0.00020 -0.00020 2.03208 R28 2.59969 -0.00797 0.00000 -0.00173 -0.00193 2.59776 R29 2.60777 -0.01149 0.00000 -0.00006 -0.00023 2.60754 R30 2.02462 -0.00169 0.00000 0.00045 0.00060 2.02522 R31 2.02858 0.00025 0.00000 -0.00055 -0.00052 2.02806 R32 2.02224 -0.00186 0.00000 0.00048 0.00057 2.02281 R33 2.02891 -0.00009 0.00000 -0.00041 -0.00034 2.02857 A1 2.07005 0.00109 0.00000 0.00381 0.00375 2.07381 A2 2.07213 0.00107 0.00000 0.00334 0.00329 2.07541 A3 2.13744 -0.00274 0.00000 -0.01091 -0.01177 2.12567 A4 2.12235 -0.00127 0.00000 -0.00403 -0.00518 2.11717 A5 2.09829 0.00023 0.00000 -0.00701 -0.00859 2.08970 A6 2.04542 -0.00089 0.00000 -0.00518 -0.00633 2.03909 A7 2.12713 -0.00001 0.00000 -0.00162 -0.00265 2.12448 A8 2.09776 -0.00171 0.00000 -0.00677 -0.00812 2.08964 A9 2.04845 0.00016 0.00000 -0.00304 -0.00402 2.04443 A10 2.07039 0.00095 0.00000 0.00348 0.00344 2.07383 A11 2.07044 0.00119 0.00000 0.00341 0.00338 2.07382 A12 2.13899 -0.00270 0.00000 -0.01054 -0.01143 2.12755 A13 2.12196 -0.00087 0.00000 -0.00221 -0.00323 2.11873 A14 2.10400 -0.00043 0.00000 -0.00619 -0.00757 2.09642 A15 2.04637 -0.00045 0.00000 -0.00369 -0.00468 2.04169 A16 2.12588 -0.00056 0.00000 -0.00367 -0.00485 2.12103 A17 2.09275 -0.00085 0.00000 -0.00728 -0.00877 2.08398 A18 2.04808 -0.00033 0.00000 -0.00487 -0.00603 2.04204 D1 0.10547 0.00546 0.00000 0.05130 0.05116 0.15663 D2 3.04370 -0.00597 0.00000 -0.04452 -0.04437 2.99932 D3 -3.12793 -0.00181 0.00000 0.00318 0.00335 -3.12457 D4 -0.18970 -0.01324 0.00000 -0.09264 -0.09218 -0.28188 D5 -0.08473 -0.00707 0.00000 -0.05181 -0.05175 -0.13647 D6 -3.07198 0.00503 0.00000 0.03741 0.03735 -3.03462 D7 -3.13441 0.00021 0.00000 -0.00365 -0.00392 -3.13833 D8 0.16153 0.01231 0.00000 0.08557 0.08518 0.24671 D9 -0.08013 -0.00707 0.00000 -0.04873 -0.04869 -0.12882 D10 -3.05957 0.00595 0.00000 0.04122 0.04110 -3.01847 D11 -3.13233 0.00029 0.00000 -0.00067 -0.00093 -3.13327 D12 0.17141 0.01331 0.00000 0.08929 0.08885 0.26026 D13 0.11268 0.00540 0.00000 0.05479 0.05463 0.16731 D14 3.05502 -0.00506 0.00000 -0.04032 -0.04024 3.01477 D15 -3.11831 -0.00197 0.00000 0.00673 0.00688 -3.11143 D16 -0.17597 -0.01243 0.00000 -0.08838 -0.08800 -0.26396 Item Value Threshold Converged? Maximum Force 0.021568 0.000450 NO RMS Force 0.005897 0.000300 NO Maximum Displacement 0.076448 0.001800 NO RMS Displacement 0.026096 0.001200 NO Predicted change in Energy=-1.145169D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359419 1.125052 0.069372 2 1 0 -1.642239 1.913283 0.743775 3 6 0 -1.119532 1.435566 -1.253350 4 6 0 -1.405301 -0.176345 0.511212 5 1 0 -1.070096 2.453762 -1.586621 6 1 0 -0.710842 0.690518 -1.909502 7 1 0 -1.594337 -0.415988 1.536700 8 1 0 -1.033512 -0.963972 -0.114748 9 6 0 -3.147544 -0.250341 -1.356853 10 1 0 -2.853706 -1.048358 -2.015005 11 6 0 -3.393905 -0.537930 -0.035365 12 6 0 -3.110555 1.046711 -1.826195 13 1 0 -3.413329 -1.548135 0.321915 14 1 0 -3.796396 0.215942 0.613821 15 1 0 -2.945229 1.262825 -2.861461 16 1 0 -3.511194 1.837747 -1.221140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075228 0.000000 3 C 1.379694 2.118949 0.000000 4 C 1.375122 2.115838 2.406990 0.000000 5 H 2.142777 2.459718 1.072491 3.380936 0.000000 6 H 2.127302 3.066356 1.073620 2.663378 1.828208 7 H 2.140805 2.461002 3.382022 1.069948 4.273808 8 H 2.122295 3.063692 2.657367 1.072572 3.721379 9 C 2.668935 3.370438 2.639286 2.555495 3.417713 10 H 3.361730 4.224907 3.123677 3.039746 3.953432 11 C 2.629755 3.111886 3.248222 2.093809 4.093495 12 C 2.581818 3.084095 2.107969 3.141214 2.490112 13 H 3.380570 3.911028 4.079882 2.439225 5.014821 14 H 2.657398 2.745587 3.484166 2.425233 4.157222 15 H 3.335199 3.888265 2.439063 3.977123 2.561185 16 H 2.608351 2.712857 2.425456 3.390044 2.544015 6 7 8 9 10 6 H 0.000000 7 H 3.725753 0.000000 8 H 2.462234 1.828139 0.000000 9 C 2.669861 3.288243 2.553669 0.000000 10 H 2.761646 3.821062 2.632718 1.075331 0.000000 11 C 3.495755 2.392635 2.399848 1.374675 2.114551 12 C 2.427434 3.968308 3.359465 1.379853 2.119183 13 H 4.158633 2.462964 2.489066 2.138498 2.454415 14 H 4.014104 2.469839 3.091365 2.126496 3.065591 15 H 2.495244 4.897667 4.019666 2.143466 2.463012 16 H 3.103538 4.044669 3.900339 2.123858 3.064656 11 12 13 14 15 11 C 0.000000 12 C 2.407996 0.000000 13 H 1.071700 3.382200 0.000000 14 H 1.073203 2.667252 1.828638 0.000000 15 H 3.380953 1.070427 4.272528 3.728007 0.000000 16 H 2.657755 1.073471 3.722203 2.465497 1.827978 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.863477 -0.962001 0.343197 2 1 0 1.065962 -1.215304 1.368357 3 6 0 1.606901 0.034511 -0.255001 4 6 0 -0.227698 -1.523484 -0.277315 5 1 0 2.465757 0.456193 0.229548 6 1 0 1.510312 0.210633 -1.309663 7 1 0 -0.805211 -2.294179 0.188837 8 1 0 -0.386798 -1.358868 -1.325170 9 6 0 -0.866940 0.949840 -0.345088 10 1 0 -1.074016 1.182098 -1.374414 11 6 0 -1.597576 -0.038063 0.271314 12 6 0 0.223097 1.537859 0.263227 13 1 0 -2.438304 -0.494532 -0.211753 14 1 0 -1.488753 -0.210419 1.324981 15 1 0 0.771309 2.325553 -0.210921 16 1 0 0.372172 1.406858 1.318194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5791270 4.1537961 2.5580308 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 233.6282702499 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.600613822 A.U. after 14 cycles Convg = 0.3007D-08 -V/T = 2.0010 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046174738 0.010669571 0.016150221 2 1 -0.000814481 -0.000085661 -0.000284049 3 6 -0.022917904 -0.004526273 0.003991472 4 6 -0.019917570 0.003681662 -0.002351308 5 1 0.003589460 0.000438593 0.000839676 6 1 0.006239832 0.003957007 0.001474496 7 1 0.008409863 0.000659545 0.003986828 8 1 0.008134423 0.000359710 0.005910158 9 6 -0.046980715 -0.007055096 -0.021290316 10 1 0.000783101 0.000120271 0.000291844 11 6 0.022903357 0.002904203 -0.002370444 12 6 0.019323510 -0.004795393 0.004910978 13 1 -0.006075819 -0.001284783 -0.001257311 14 1 -0.006669332 -0.003800763 -0.001539565 15 1 -0.005883767 -0.000598513 -0.002947447 16 1 -0.006298696 -0.000644083 -0.005515234 ------------------------------------------------------------------- Cartesian Forces: Max 0.046980715 RMS 0.012607452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015847873 RMS 0.004358391 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 --- -0.05026 0.00904 0.01152 0.01439 0.01509 Eigenvalues --- 0.01748 0.02060 0.02156 0.02223 0.02274 Eigenvalues --- 0.02350 0.02725 0.03128 0.03608 0.04329 Eigenvalues --- 0.04818 0.07420 0.10246 0.10629 0.10671 Eigenvalues --- 0.11884 0.11959 0.12128 0.12209 0.15030 Eigenvalues --- 0.15277 0.17473 0.17633 0.27191 0.36342 Eigenvalues --- 0.36518 0.37182 0.38014 0.38458 0.39075 Eigenvalues --- 0.39170 0.39498 0.39868 0.39993 0.45115 Eigenvalues --- 0.45836 0.505351000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00052 0.13553 -0.14143 0.00732 0.12571 R6 R7 R8 R9 R10 1 -0.09128 -0.01907 0.04456 0.00576 0.00820 R11 R12 R13 R14 R15 1 -0.11216 -0.35352 -0.12121 -0.12659 -0.00019 R16 R17 R18 R19 R20 1 -0.00975 0.10888 0.37509 0.16258 0.13997 R21 R22 R23 R24 R25 1 -0.17595 0.03263 -0.11877 0.11019 -0.03117 R26 R27 R28 R29 R30 1 0.13912 0.00023 -0.13892 0.13756 -0.00505 R31 R32 R33 A1 A2 1 -0.01038 0.00082 0.00816 -0.02155 0.02791 A3 A4 A5 A6 A7 1 -0.00876 -0.01616 -0.05605 -0.00176 0.02281 A8 A9 A10 A11 A12 1 0.05869 -0.01369 0.02340 -0.02652 0.00477 A13 A14 A15 A16 A17 1 0.01616 0.05404 -0.00432 -0.02200 -0.05937 A18 D1 D2 D3 D4 1 0.00454 0.19896 -0.09111 0.18105 -0.10902 D5 D6 D7 D8 D9 1 0.22032 -0.10751 0.24207 -0.08575 0.20995 D10 D11 D12 D13 D14 1 -0.09911 0.19791 -0.11115 0.20879 -0.09582 D15 D16 1 0.22462 -0.07999 RFO step: Lambda0=2.469918875D-05 Lambda=-2.18178206D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.02387197 RMS(Int)= 0.00072765 Iteration 2 RMS(Cart)= 0.00052562 RMS(Int)= 0.00054375 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00054375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03189 -0.00003 0.00000 -0.00011 -0.00011 2.03178 R2 2.60724 -0.00637 0.00000 0.00211 0.00208 2.60932 R3 2.59860 -0.00409 0.00000 0.00324 0.00314 2.60175 R4 5.04356 0.01585 0.00000 0.10972 0.10940 5.15296 R5 4.96952 0.00265 0.00000 0.01918 0.01916 4.98868 R6 4.87893 0.00596 0.00000 0.04483 0.04476 4.92369 R7 5.02175 0.00233 0.00000 0.03451 0.03492 5.05667 R8 4.92907 0.00429 0.00000 0.05969 0.05999 4.98906 R9 2.02671 -0.00069 0.00000 0.00141 0.00144 2.02815 R10 2.02885 -0.00006 0.00000 -0.00027 -0.00020 2.02864 R11 4.98753 0.00177 0.00000 0.01197 0.01181 4.99934 R12 3.98348 -0.00257 0.00000 -0.05367 -0.05347 3.93001 R13 4.60916 0.00507 0.00000 0.02210 0.02211 4.63127 R14 4.58345 -0.00422 0.00000 -0.03345 -0.03372 4.54973 R15 2.02191 -0.00101 0.00000 0.00125 0.00129 2.02320 R16 2.02687 -0.00024 0.00000 -0.00046 -0.00041 2.02646 R17 4.82919 0.00736 0.00000 0.05792 0.05791 4.88710 R18 3.95673 -0.00264 0.00000 -0.04001 -0.03976 3.91696 R19 4.60947 0.00347 0.00000 0.01684 0.01671 4.62618 R20 4.58303 -0.00347 0.00000 -0.02567 -0.02594 4.55708 R21 4.70563 0.00186 0.00000 -0.01051 -0.01055 4.69508 R22 5.04531 0.00177 0.00000 0.03202 0.03245 5.07776 R23 4.58719 -0.00325 0.00000 -0.02793 -0.02827 4.55892 R24 4.52143 0.00659 0.00000 0.04851 0.04842 4.56984 R25 4.82574 0.00589 0.00000 0.07574 0.07608 4.90182 R26 4.53506 -0.00382 0.00000 -0.02292 -0.02318 4.51188 R27 2.03208 -0.00005 0.00000 -0.00012 -0.00012 2.03196 R28 2.59776 -0.00424 0.00000 0.00273 0.00264 2.60040 R29 2.60754 -0.00637 0.00000 0.00242 0.00237 2.60992 R30 2.02522 -0.00090 0.00000 0.00114 0.00121 2.02643 R31 2.02806 0.00013 0.00000 -0.00036 -0.00031 2.02775 R32 2.02281 -0.00075 0.00000 0.00182 0.00182 2.02463 R33 2.02857 -0.00012 0.00000 -0.00036 -0.00030 2.02826 A1 2.07381 0.00070 0.00000 0.00155 0.00142 2.07523 A2 2.07541 0.00068 0.00000 0.00065 0.00052 2.07593 A3 2.12567 -0.00205 0.00000 -0.00830 -0.00917 2.11650 A4 2.11717 -0.00112 0.00000 -0.00773 -0.00869 2.10849 A5 2.08970 -0.00012 0.00000 -0.00562 -0.00693 2.08277 A6 2.03909 -0.00104 0.00000 -0.00876 -0.00978 2.02931 A7 2.12448 -0.00032 0.00000 -0.00636 -0.00749 2.11699 A8 2.08964 -0.00132 0.00000 -0.00581 -0.00721 2.08244 A9 2.04443 -0.00032 0.00000 -0.00686 -0.00802 2.03641 A10 2.07383 0.00061 0.00000 0.00116 0.00102 2.07485 A11 2.07382 0.00075 0.00000 0.00111 0.00099 2.07481 A12 2.12755 -0.00203 0.00000 -0.00835 -0.00925 2.11830 A13 2.11873 -0.00083 0.00000 -0.00583 -0.00692 2.11182 A14 2.09642 -0.00056 0.00000 -0.00630 -0.00769 2.08873 A15 2.04169 -0.00075 0.00000 -0.00730 -0.00842 2.03327 A16 2.12103 -0.00069 0.00000 -0.00798 -0.00895 2.11208 A17 2.08398 -0.00074 0.00000 -0.00498 -0.00624 2.07774 A18 2.04204 -0.00067 0.00000 -0.00882 -0.00987 2.03217 D1 0.15663 0.00452 0.00000 0.04867 0.04848 0.20510 D2 2.99932 -0.00458 0.00000 -0.03935 -0.03917 2.96016 D3 -3.12457 -0.00106 0.00000 -0.00230 -0.00235 -3.12693 D4 -0.28188 -0.01016 0.00000 -0.09032 -0.09000 -0.37188 D5 -0.13647 -0.00563 0.00000 -0.05558 -0.05540 -0.19187 D6 -3.03462 0.00395 0.00000 0.03782 0.03765 -2.99697 D7 -3.13833 -0.00004 0.00000 -0.00463 -0.00462 3.14024 D8 0.24671 0.00953 0.00000 0.08876 0.08843 0.33514 D9 -0.12882 -0.00562 0.00000 -0.05318 -0.05304 -0.18185 D10 -3.01847 0.00457 0.00000 0.03918 0.03897 -2.97950 D11 -3.13327 0.00004 0.00000 -0.00143 -0.00144 -3.13470 D12 0.26026 0.01023 0.00000 0.09093 0.09057 0.35083 D13 0.16731 0.00448 0.00000 0.05078 0.05054 0.21784 D14 3.01477 -0.00395 0.00000 -0.03720 -0.03705 2.97772 D15 -3.11143 -0.00119 0.00000 -0.00096 -0.00106 -3.11249 D16 -0.26396 -0.00962 0.00000 -0.08894 -0.08865 -0.35261 Item Value Threshold Converged? Maximum Force 0.015848 0.000450 NO RMS Force 0.004358 0.000300 NO Maximum Displacement 0.072904 0.001800 NO RMS Displacement 0.023977 0.001200 NO Predicted change in Energy=-8.563287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337498 1.133554 0.086559 2 1 0 -1.606476 1.924838 0.762958 3 6 0 -1.140606 1.433483 -1.246809 4 6 0 -1.415751 -0.170312 0.521706 5 1 0 -1.067368 2.452364 -1.576027 6 1 0 -0.711584 0.692791 -1.894686 7 1 0 -1.567176 -0.403395 1.555628 8 1 0 -1.024435 -0.954451 -0.096311 9 6 0 -3.170636 -0.258021 -1.375876 10 1 0 -2.892285 -1.057355 -2.039035 11 6 0 -3.375150 -0.539712 -0.044562 12 6 0 -3.097634 1.043404 -1.832409 13 1 0 -3.424585 -1.552483 0.304384 14 1 0 -3.795960 0.209261 0.598377 15 1 0 -2.964682 1.256388 -2.873964 16 1 0 -3.515310 1.829982 -1.233376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075172 0.000000 3 C 1.380795 2.120761 0.000000 4 C 1.376787 2.117601 2.403228 0.000000 5 H 2.139258 2.457595 1.073251 3.376430 0.000000 6 H 2.123999 3.062980 1.073512 2.660779 1.823245 7 H 2.138488 2.459785 3.377830 1.070632 4.267603 8 H 2.119248 3.060624 2.653181 1.072356 3.714538 9 C 2.726828 3.433086 2.645536 2.586142 3.436566 10 H 3.425726 4.289283 3.146470 3.086161 3.982817 11 C 2.639894 3.139157 3.214356 2.072767 4.077225 12 C 2.605503 3.120321 2.079674 3.137466 2.484528 13 H 3.408544 3.950641 4.066786 2.448068 5.013104 14 H 2.675876 2.786419 3.457503 2.411504 4.147862 15 H 3.380460 3.939384 2.450764 3.995651 2.591293 16 H 2.640096 2.763692 2.407614 3.389636 2.548958 6 7 8 9 10 6 H 0.000000 7 H 3.719991 0.000000 8 H 2.458747 1.824043 0.000000 9 C 2.687033 3.344538 2.593931 0.000000 10 H 2.799876 3.886538 2.696967 1.075265 0.000000 11 C 3.469381 2.418257 2.387583 1.376071 2.116373 12 C 2.412476 3.989276 3.362085 1.381108 2.120861 13 H 4.151811 2.517138 2.505777 2.136210 2.453591 14 H 3.995314 2.501831 3.085153 2.122982 3.062170 15 H 2.520530 4.932463 4.045704 2.140122 2.460845 16 H 3.097000 4.069612 3.905181 2.121052 3.061692 11 12 13 14 15 11 C 0.000000 12 C 2.404094 0.000000 13 H 1.072339 3.378077 0.000000 14 H 1.073039 2.663113 1.824306 0.000000 15 H 3.376385 1.071390 4.266516 3.720839 0.000000 16 H 2.654877 1.073311 3.716719 2.461873 1.823110 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.064616 -0.791054 0.326236 2 1 0 1.338876 -1.012816 1.341913 3 6 0 1.546058 0.363663 -0.258090 4 6 0 0.077524 -1.538599 -0.275732 5 1 0 2.325094 0.933582 0.211125 6 1 0 1.419575 0.511002 -1.313894 7 1 0 -0.295238 -2.434665 0.176339 8 1 0 -0.108898 -1.414898 -1.324490 9 6 0 -1.065472 0.780659 -0.328008 10 1 0 -1.339731 0.984716 -1.347488 11 6 0 -1.539847 -0.363471 0.271580 12 6 0 -0.081695 1.547919 0.264406 13 1 0 -2.299426 -0.958165 -0.196704 14 1 0 -1.401269 -0.507371 1.325858 15 1 0 0.264754 2.451841 -0.194695 16 1 0 0.089151 1.452074 1.319689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5871582 4.1341499 2.5424242 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 233.3684423235 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.609094347 A.U. after 14 cycles Convg = 0.6369D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033853194 0.007526697 0.012322244 2 1 -0.000729178 -0.000016880 -0.000221477 3 6 -0.017006406 -0.003248794 0.001702111 4 6 -0.014611377 0.002286224 -0.002092714 5 1 0.002344671 0.000216972 0.000315416 6 1 0.004886037 0.003405948 0.000744864 7 1 0.005771275 0.000171547 0.003076590 8 1 0.006636712 -0.000191551 0.005070949 9 6 -0.034652772 -0.005446465 -0.015483674 10 1 0.000705367 0.000083767 0.000178382 11 6 0.016487360 0.002189249 -0.001177435 12 6 0.014829240 -0.002450414 0.003783549 13 1 -0.004246320 -0.000940462 -0.000606781 14 1 -0.005284595 -0.003307915 -0.000740487 15 1 -0.003895112 -0.000142999 -0.002180719 16 1 -0.005088095 -0.000134923 -0.004690817 ------------------------------------------------------------------- Cartesian Forces: Max 0.034652772 RMS 0.009299089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010856486 RMS 0.003054980 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 --- -0.05000 0.00923 0.01151 0.01438 0.01503 Eigenvalues --- 0.01737 0.02053 0.02155 0.02223 0.02265 Eigenvalues --- 0.02381 0.02720 0.03273 0.03616 0.04321 Eigenvalues --- 0.04772 0.07314 0.10067 0.10451 0.10571 Eigenvalues --- 0.11707 0.11782 0.11986 0.12069 0.14962 Eigenvalues --- 0.15208 0.17392 0.17618 0.27146 0.36310 Eigenvalues --- 0.36431 0.37095 0.37973 0.38353 0.39072 Eigenvalues --- 0.39108 0.39462 0.39858 0.39986 0.44931 Eigenvalues --- 0.45814 0.504961000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00052 0.13629 -0.14131 0.00993 0.12809 R6 R7 R8 R9 R10 1 -0.09122 -0.01806 0.04553 0.00524 0.00809 R11 R12 R13 R14 R15 1 -0.11468 -0.35554 -0.12008 -0.12792 0.00023 R16 R17 R18 R19 R20 1 -0.00987 0.11040 0.37419 0.16220 0.13981 R21 R22 R23 R24 R25 1 -0.17569 0.03351 -0.11995 0.11064 -0.02876 R26 R27 R28 R29 R30 1 0.13937 0.00022 -0.13925 0.13786 -0.00459 R31 R32 R33 A1 A2 1 -0.01027 0.00035 0.00823 -0.02208 0.02718 A3 A4 A5 A6 A7 1 -0.00857 -0.02354 -0.06389 -0.00952 0.03132 A8 A9 A10 A11 A12 1 0.06737 -0.00466 0.02379 -0.02596 0.00419 A13 A14 A15 A16 A17 1 0.02400 0.06209 0.00386 -0.02996 -0.06736 A18 D1 D2 D3 D4 1 -0.00391 0.19771 -0.09136 0.17955 -0.10951 D5 D6 D7 D8 D9 1 0.21686 -0.10611 0.24027 -0.08269 0.20630 D10 D11 D12 D13 D14 1 -0.09766 0.19662 -0.10733 0.20784 -0.09613 D15 D16 1 0.22275 -0.08122 RFO step: Lambda0=1.594425832D-06 Lambda=-1.37123322D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.02204722 RMS(Int)= 0.00065550 Iteration 2 RMS(Cart)= 0.00044920 RMS(Int)= 0.00049696 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00049696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03178 0.00003 0.00000 0.00007 0.00007 2.03185 R2 2.60932 -0.00308 0.00000 0.00382 0.00389 2.61321 R3 2.60175 -0.00192 0.00000 0.00628 0.00629 2.60804 R4 5.15296 0.01086 0.00000 0.10119 0.10085 5.25381 R5 4.98868 0.00199 0.00000 0.01851 0.01838 5.00706 R6 4.92369 0.00431 0.00000 0.04369 0.04352 4.96721 R7 5.05667 0.00230 0.00000 0.04685 0.04716 5.10383 R8 4.98906 0.00382 0.00000 0.07132 0.07154 5.06060 R9 2.02815 -0.00018 0.00000 0.00167 0.00164 2.02979 R10 2.02864 -0.00008 0.00000 -0.00004 0.00003 2.02868 R11 4.99934 0.00139 0.00000 0.01393 0.01372 5.01306 R12 3.93001 -0.00235 0.00000 -0.04745 -0.04723 3.88279 R13 4.63127 0.00313 0.00000 0.01247 0.01260 4.64387 R14 4.54973 -0.00300 0.00000 -0.02331 -0.02351 4.52623 R15 2.02320 -0.00019 0.00000 0.00248 0.00244 2.02564 R16 2.02646 -0.00016 0.00000 0.00008 0.00013 2.02659 R17 4.88710 0.00532 0.00000 0.05579 0.05565 4.94275 R18 3.91696 -0.00217 0.00000 -0.04085 -0.04058 3.87638 R19 4.62618 0.00220 0.00000 0.01056 0.01058 4.63676 R20 4.55708 -0.00248 0.00000 -0.02133 -0.02159 4.53549 R21 4.69508 0.00080 0.00000 -0.01548 -0.01542 4.67966 R22 5.07776 0.00191 0.00000 0.04313 0.04345 5.12120 R23 4.55892 -0.00240 0.00000 -0.02111 -0.02140 4.53752 R24 4.56984 0.00443 0.00000 0.03857 0.03865 4.60849 R25 4.90182 0.00508 0.00000 0.09214 0.09239 4.99421 R26 4.51188 -0.00259 0.00000 -0.01424 -0.01445 4.49743 R27 2.03196 0.00001 0.00000 0.00003 0.00003 2.03198 R28 2.60040 -0.00188 0.00000 0.00613 0.00617 2.60656 R29 2.60992 -0.00315 0.00000 0.00389 0.00393 2.61384 R30 2.02643 -0.00031 0.00000 0.00173 0.00172 2.02815 R31 2.02775 0.00006 0.00000 0.00006 0.00013 2.02788 R32 2.02463 -0.00008 0.00000 0.00267 0.00260 2.02723 R33 2.02826 -0.00011 0.00000 -0.00011 -0.00007 2.02820 A1 2.07523 0.00036 0.00000 -0.00094 -0.00115 2.07408 A2 2.07593 0.00038 0.00000 -0.00180 -0.00200 2.07393 A3 2.11650 -0.00142 0.00000 -0.00616 -0.00707 2.10943 A4 2.10849 -0.00085 0.00000 -0.00969 -0.01040 2.09808 A5 2.08277 -0.00023 0.00000 -0.00383 -0.00485 2.07791 A6 2.02931 -0.00105 0.00000 -0.01199 -0.01282 2.01650 A7 2.11699 -0.00044 0.00000 -0.01045 -0.01153 2.10546 A8 2.08244 -0.00086 0.00000 -0.00433 -0.00565 2.07679 A9 2.03641 -0.00067 0.00000 -0.01150 -0.01271 2.02370 A10 2.07485 0.00035 0.00000 -0.00127 -0.00150 2.07335 A11 2.07481 0.00038 0.00000 -0.00117 -0.00138 2.07343 A12 2.11830 -0.00141 0.00000 -0.00657 -0.00750 2.11080 A13 2.11182 -0.00072 0.00000 -0.00913 -0.01015 2.10166 A14 2.08873 -0.00046 0.00000 -0.00557 -0.00687 2.08186 A15 2.03327 -0.00092 0.00000 -0.01152 -0.01265 2.02062 A16 2.11208 -0.00061 0.00000 -0.01035 -0.01108 2.10100 A17 2.07774 -0.00055 0.00000 -0.00271 -0.00368 2.07406 A18 2.03217 -0.00083 0.00000 -0.01237 -0.01324 2.01893 D1 0.20510 0.00336 0.00000 0.04467 0.04447 0.24958 D2 2.96016 -0.00318 0.00000 -0.03341 -0.03321 2.92694 D3 -3.12693 -0.00071 0.00000 -0.00955 -0.00974 -3.13667 D4 -0.37188 -0.00725 0.00000 -0.08763 -0.08743 -0.45930 D5 -0.19187 -0.00406 0.00000 -0.05477 -0.05448 -0.24636 D6 -2.99697 0.00284 0.00000 0.03786 0.03762 -2.95935 D7 3.14024 0.00001 0.00000 -0.00061 -0.00036 3.13987 D8 0.33514 0.00691 0.00000 0.09202 0.09174 0.42688 D9 -0.18185 -0.00408 0.00000 -0.05425 -0.05402 -0.23588 D10 -2.97950 0.00319 0.00000 0.03633 0.03609 -2.94342 D11 -3.13470 0.00005 0.00000 0.00112 0.00132 -3.13338 D12 0.35083 0.00732 0.00000 0.09169 0.09143 0.44226 D13 0.21784 0.00330 0.00000 0.04442 0.04416 0.26201 D14 2.97772 -0.00282 0.00000 -0.03431 -0.03412 2.94360 D15 -3.11249 -0.00083 0.00000 -0.01095 -0.01119 -3.12368 D16 -0.35261 -0.00696 0.00000 -0.08968 -0.08947 -0.44209 Item Value Threshold Converged? Maximum Force 0.010856 0.000450 NO RMS Force 0.003055 0.000300 NO Maximum Displacement 0.068361 0.001800 NO RMS Displacement 0.022103 0.001200 NO Predicted change in Energy=-5.828086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314257 1.138916 0.100318 2 1 0 -1.573877 1.932828 0.777355 3 6 0 -1.159157 1.431359 -1.242328 4 6 0 -1.426281 -0.167139 0.532053 5 1 0 -1.068442 2.451415 -1.566341 6 1 0 -0.710600 0.699402 -1.886922 7 1 0 -1.544813 -0.389754 1.573884 8 1 0 -1.012539 -0.951312 -0.071261 9 6 0 -3.195464 -0.262264 -1.392075 10 1 0 -2.928460 -1.061999 -2.059426 11 6 0 -3.356908 -0.541900 -0.051066 12 6 0 -3.086631 1.042406 -1.838384 13 1 0 -3.432930 -1.557724 0.286848 14 1 0 -3.797829 0.197267 0.589852 15 1 0 -2.977774 1.250397 -2.885148 16 1 0 -3.521173 1.828437 -1.250803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075211 0.000000 3 C 1.382851 2.121929 0.000000 4 C 1.380118 2.119391 2.403119 0.000000 5 H 2.135610 2.453020 1.074117 3.374630 0.000000 6 H 2.122898 3.060222 1.073529 2.667308 1.816692 7 H 2.135740 2.455543 3.375831 1.071923 4.261477 8 H 2.118850 3.058351 2.658950 1.072426 3.717114 9 C 2.780195 3.486316 2.652797 2.615593 3.452339 10 H 3.480543 4.341798 3.164635 3.126193 4.005855 11 C 2.649620 3.160658 3.184802 2.051291 4.061165 12 C 2.628534 3.150138 2.054684 3.136676 2.476369 13 H 3.434449 3.985051 4.055002 2.453669 5.009821 14 H 2.700830 2.827241 3.441288 2.400078 4.144865 15 H 3.419463 3.981277 2.457432 4.011708 2.612899 16 H 2.677956 2.813589 2.395175 3.398451 2.550207 6 7 8 9 10 6 H 0.000000 7 H 3.722815 0.000000 8 H 2.472377 1.818011 0.000000 9 C 2.710024 3.396736 2.642820 0.000000 10 H 2.837463 3.945546 2.763296 1.075280 0.000000 11 C 3.451687 2.438709 2.379935 1.379334 2.118391 12 C 2.401153 4.008973 3.376314 1.383185 2.121886 13 H 4.151021 2.566243 2.520768 2.133867 2.450558 14 H 3.989679 2.527647 3.084501 2.121802 3.059449 15 H 2.537741 4.962503 4.077699 2.136540 2.455896 16 H 3.094946 4.099418 3.925757 2.120630 3.059379 11 12 13 14 15 11 C 0.000000 12 C 2.403659 0.000000 13 H 1.073250 3.375976 0.000000 14 H 1.073105 2.667657 1.817954 0.000000 15 H 3.374624 1.072765 4.260783 3.722526 0.000000 16 H 2.661737 1.073276 3.719979 2.474927 1.816727 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.262591 -0.497175 0.309650 2 1 0 1.605202 -0.642613 1.318384 3 6 0 1.377442 0.757967 -0.259299 4 6 0 0.472415 -1.468186 -0.271283 5 1 0 1.998936 1.504433 0.199244 6 1 0 1.226905 0.866880 -1.316627 7 1 0 0.387256 -2.440428 0.172016 8 1 0 0.269126 -1.412433 -1.322788 9 6 0 -1.261267 0.489896 -0.311087 10 1 0 -1.600031 0.622771 -1.322922 11 6 0 -1.374002 -0.756427 0.269028 12 6 0 -0.476407 1.473342 0.263394 13 1 0 -1.979378 -1.515732 -0.187961 14 1 0 -1.213638 -0.860303 1.324987 15 1 0 -0.408165 2.444768 -0.186608 16 1 0 -0.290852 1.436151 1.319854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941031 4.1092958 2.5239041 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 233.0048286715 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.614870685 A.U. after 13 cycles Convg = 0.8957D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022075266 0.004621781 0.008134796 2 1 -0.000471158 0.000055896 -0.000122126 3 6 -0.010863000 -0.001974187 0.000564466 4 6 -0.009296983 0.001354905 -0.001769729 5 1 0.001264910 0.000097900 -0.000032378 6 1 0.003399228 0.002503603 0.000262535 7 1 0.003249038 -0.000161998 0.002081895 8 1 0.004906672 -0.000489871 0.003826623 9 6 -0.022687406 -0.003520503 -0.009941331 10 1 0.000448573 0.000025838 0.000040994 11 6 0.010355386 0.001544973 -0.000430968 12 6 0.009701567 -0.001192301 0.002533006 13 1 -0.002501686 -0.000662026 -0.000112001 14 1 -0.003776034 -0.002494976 -0.000201896 15 1 -0.002110922 0.000123271 -0.001380135 16 1 -0.003693452 0.000167694 -0.003453752 ------------------------------------------------------------------- Cartesian Forces: Max 0.022687406 RMS 0.006053944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006576335 RMS 0.001916094 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 --- -0.04964 0.00918 0.01150 0.01437 0.01496 Eigenvalues --- 0.01732 0.02038 0.02153 0.02214 0.02253 Eigenvalues --- 0.02419 0.02713 0.03351 0.03646 0.04311 Eigenvalues --- 0.04727 0.07140 0.09828 0.10202 0.10457 Eigenvalues --- 0.11519 0.11602 0.11845 0.11924 0.14872 Eigenvalues --- 0.15115 0.17306 0.17600 0.27089 0.36240 Eigenvalues --- 0.36363 0.37001 0.37934 0.38248 0.39039 Eigenvalues --- 0.39070 0.39431 0.39850 0.39979 0.44736 Eigenvalues --- 0.45786 0.503921000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00052 0.13711 -0.14128 0.01140 0.13053 R6 R7 R8 R9 R10 1 -0.09195 -0.01699 0.04598 0.00459 0.00804 R11 R12 R13 R14 R15 1 -0.11741 -0.35696 -0.11908 -0.12893 0.00075 R16 R17 R18 R19 R20 1 -0.00999 0.11177 0.37406 0.16158 0.14008 R21 R22 R23 R24 R25 1 -0.17510 0.03400 -0.12090 0.11043 -0.02680 R26 R27 R28 R29 R30 1 0.14014 0.00022 -0.13970 0.13819 -0.00402 R31 R32 R33 A1 A2 1 -0.01016 -0.00024 0.00832 -0.02263 0.02637 A3 A4 A5 A6 A7 1 -0.00837 -0.03000 -0.07074 -0.01656 0.03975 A8 A9 A10 A11 A12 1 0.07612 0.00455 0.02412 -0.02539 0.00367 A13 A14 A15 A16 A17 1 0.03167 0.07001 0.01209 -0.03694 -0.07449 A18 D1 D2 D3 D4 1 -0.01161 0.19561 -0.09117 0.17767 -0.10911 D5 D6 D7 D8 D9 1 0.21350 -0.10487 0.23817 -0.08020 0.20273 D10 D11 D12 D13 D14 1 -0.09647 0.19499 -0.10420 0.20592 -0.09594 D15 D16 1 0.22044 -0.08142 RFO step: Lambda0=6.888219693D-09 Lambda=-6.94434041D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.02095815 RMS(Int)= 0.00057014 Iteration 2 RMS(Cart)= 0.00039956 RMS(Int)= 0.00042037 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00042037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03185 0.00008 0.00000 0.00033 0.00033 2.03218 R2 2.61321 -0.00116 0.00000 0.00501 0.00514 2.61835 R3 2.60804 -0.00063 0.00000 0.00816 0.00827 2.61631 R4 5.25381 0.00658 0.00000 0.09228 0.09197 5.34578 R5 5.00706 0.00134 0.00000 0.01980 0.01958 5.02663 R6 4.96721 0.00276 0.00000 0.04270 0.04248 5.00969 R7 5.10383 0.00192 0.00000 0.06037 0.06056 5.16439 R8 5.06060 0.00292 0.00000 0.08322 0.08337 5.14397 R9 2.02979 0.00009 0.00000 0.00166 0.00159 2.03138 R10 2.02868 -0.00006 0.00000 0.00035 0.00042 2.02909 R11 5.01306 0.00102 0.00000 0.01736 0.01713 5.03019 R12 3.88279 -0.00167 0.00000 -0.03838 -0.03813 3.84466 R13 4.64387 0.00163 0.00000 0.00254 0.00273 4.64661 R14 4.52623 -0.00181 0.00000 -0.00990 -0.01004 4.51619 R15 2.02564 0.00033 0.00000 0.00343 0.00331 2.02895 R16 2.02659 -0.00006 0.00000 0.00096 0.00101 2.02760 R17 4.94275 0.00337 0.00000 0.05355 0.05330 4.99605 R18 3.87638 -0.00151 0.00000 -0.03653 -0.03627 3.84010 R19 4.63676 0.00118 0.00000 0.00432 0.00445 4.64121 R20 4.53549 -0.00151 0.00000 -0.01262 -0.01284 4.52265 R21 4.67966 0.00021 0.00000 -0.01890 -0.01879 4.66087 R22 5.12120 0.00167 0.00000 0.05448 0.05470 5.17591 R23 4.53752 -0.00154 0.00000 -0.01220 -0.01242 4.52510 R24 4.60849 0.00247 0.00000 0.02417 0.02437 4.63287 R25 4.99421 0.00383 0.00000 0.10940 0.10956 5.10377 R26 4.49743 -0.00141 0.00000 0.00047 0.00030 4.49773 R27 2.03198 0.00007 0.00000 0.00028 0.00028 2.03226 R28 2.60656 -0.00046 0.00000 0.00855 0.00869 2.61525 R29 2.61384 -0.00128 0.00000 0.00481 0.00490 2.61874 R30 2.02815 0.00011 0.00000 0.00219 0.00211 2.03026 R31 2.02788 0.00003 0.00000 0.00068 0.00074 2.02862 R32 2.02723 0.00024 0.00000 0.00296 0.00284 2.03008 R33 2.02820 -0.00005 0.00000 0.00041 0.00045 2.02865 A1 2.07408 0.00009 0.00000 -0.00367 -0.00394 2.07014 A2 2.07393 0.00018 0.00000 -0.00406 -0.00431 2.06962 A3 2.10943 -0.00084 0.00000 -0.00413 -0.00504 2.10439 A4 2.09808 -0.00049 0.00000 -0.01003 -0.01049 2.08759 A5 2.07791 -0.00022 0.00000 -0.00191 -0.00263 2.07528 A6 2.01650 -0.00087 0.00000 -0.01404 -0.01463 2.00186 A7 2.10546 -0.00034 0.00000 -0.01294 -0.01377 2.09169 A8 2.07679 -0.00044 0.00000 -0.00225 -0.00334 2.07345 A9 2.02370 -0.00077 0.00000 -0.01575 -0.01681 2.00689 A10 2.07335 0.00015 0.00000 -0.00378 -0.00405 2.06931 A11 2.07343 0.00012 0.00000 -0.00354 -0.00381 2.06961 A12 2.11080 -0.00084 0.00000 -0.00468 -0.00562 2.10517 A13 2.10166 -0.00048 0.00000 -0.01128 -0.01209 2.08957 A14 2.08186 -0.00028 0.00000 -0.00415 -0.00521 2.07666 A15 2.02062 -0.00087 0.00000 -0.01510 -0.01610 2.00452 A16 2.10100 -0.00038 0.00000 -0.01106 -0.01153 2.08947 A17 2.07406 -0.00033 0.00000 -0.00044 -0.00113 2.07293 A18 2.01893 -0.00077 0.00000 -0.01475 -0.01540 2.00353 D1 0.24958 0.00211 0.00000 0.03868 0.03851 0.28809 D2 2.92694 -0.00190 0.00000 -0.02748 -0.02730 2.89965 D3 -3.13667 -0.00053 0.00000 -0.01723 -0.01747 3.12904 D4 -0.45930 -0.00454 0.00000 -0.08339 -0.08328 -0.54258 D5 -0.24636 -0.00247 0.00000 -0.04671 -0.04638 -0.29273 D6 -2.95935 0.00179 0.00000 0.03855 0.03829 -2.92106 D7 3.13987 0.00018 0.00000 0.00915 0.00954 -3.13378 D8 0.42688 0.00445 0.00000 0.09440 0.09420 0.52108 D9 -0.23588 -0.00252 0.00000 -0.04948 -0.04921 -0.28509 D10 -2.94342 0.00194 0.00000 0.03365 0.03341 -2.91000 D11 -3.13338 0.00015 0.00000 0.00724 0.00757 -3.12581 D12 0.44226 0.00461 0.00000 0.09038 0.09020 0.53246 D13 0.26201 0.00202 0.00000 0.03512 0.03488 0.29689 D14 2.94360 -0.00178 0.00000 -0.03239 -0.03220 2.91141 D15 -3.12368 -0.00066 0.00000 -0.02164 -0.02195 3.13756 D16 -0.44209 -0.00445 0.00000 -0.08915 -0.08902 -0.53111 Item Value Threshold Converged? Maximum Force 0.006576 0.000450 NO RMS Force 0.001916 0.000300 NO Maximum Displacement 0.064399 0.001800 NO RMS Displacement 0.020994 0.001200 NO Predicted change in Energy=-3.315615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289485 1.141132 0.110415 2 1 0 -1.544308 1.937202 0.787019 3 6 0 -1.174152 1.429454 -1.239909 4 6 0 -1.435202 -0.166496 0.541342 5 1 0 -1.073316 2.451272 -1.558119 6 1 0 -0.707395 0.710144 -1.886182 7 1 0 -1.530804 -0.375977 1.590034 8 1 0 -0.996281 -0.954280 -0.040022 9 6 0 -3.221978 -0.263090 -1.404876 10 1 0 -2.962538 -1.062586 -2.075727 11 6 0 -3.340742 -0.544238 -0.055016 12 6 0 -3.078277 1.043495 -1.843699 13 1 0 -3.436854 -1.563635 0.270339 14 1 0 -3.802774 0.180184 0.588520 15 1 0 -2.983534 1.244936 -2.894652 16 1 0 -3.529497 1.832818 -1.272910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075386 0.000000 3 C 1.385571 2.122089 0.000000 4 C 1.384494 2.120804 2.405838 0.000000 5 H 2.132417 2.446584 1.074960 3.375116 0.000000 6 H 2.123907 3.058120 1.073749 2.681618 1.809158 7 H 2.132868 2.448635 3.375701 1.073674 4.255995 8 H 2.121168 3.056959 2.674613 1.072958 3.729388 9 C 2.828865 3.529910 2.661862 2.643797 3.465256 10 H 3.526287 4.382399 3.179179 3.159870 4.022969 11 C 2.659980 3.177065 3.161256 2.032096 4.046433 12 C 2.651014 3.173712 2.034507 3.138821 2.466427 13 H 3.457244 4.013047 4.044657 2.456023 5.004903 14 H 2.732879 2.868306 3.437074 2.393284 4.149197 15 H 3.451233 4.013141 2.458878 4.024366 2.624977 16 H 2.722072 2.862722 2.389862 3.416846 2.548854 6 7 8 9 10 6 H 0.000000 7 H 3.733864 0.000000 8 H 2.502413 1.810312 0.000000 9 C 2.738972 3.441264 2.700796 0.000000 10 H 2.874747 3.994884 2.832312 1.075427 0.000000 11 C 3.444003 2.451607 2.380096 1.383933 2.120140 12 C 2.394579 4.024934 3.402803 1.385778 2.121983 13 H 4.155791 2.604833 2.534568 2.131650 2.445414 14 H 3.998297 2.544443 3.091679 2.123074 3.057562 15 H 2.546335 4.984996 4.115172 2.133174 2.448619 16 H 3.098509 4.131585 3.962967 2.122454 3.057666 11 12 13 14 15 11 C 0.000000 12 C 2.406070 0.000000 13 H 1.074367 3.375628 0.000000 14 H 1.073499 2.680652 1.809984 0.000000 15 H 3.375244 1.074270 4.255671 3.733274 0.000000 16 H 2.677552 1.073513 3.731768 2.504157 1.809344 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.369405 -0.203650 0.294175 2 1 0 1.747062 -0.265006 1.299195 3 6 0 1.154890 1.048594 -0.258704 4 6 0 0.788654 -1.329197 -0.265016 5 1 0 1.604023 1.913495 0.194910 6 1 0 0.997378 1.128253 -1.317846 7 1 0 0.956916 -2.292981 0.177234 8 1 0 0.597928 -1.342071 -1.320808 9 6 0 -1.367817 0.199984 -0.295036 10 1 0 -1.741356 0.254609 -1.302026 11 6 0 -1.152985 -1.047539 0.264251 12 6 0 -0.791796 1.331263 0.260651 13 1 0 -1.594764 -1.916788 -0.186861 14 1 0 -0.990117 -1.122021 1.322705 15 1 0 -0.965207 2.292059 -0.187519 16 1 0 -0.613976 1.353723 1.319096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5967867 4.0795552 2.5025852 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 232.5267075238 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618163517 A.U. after 14 cycles Convg = 0.4647D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010969241 0.002136128 0.003918299 2 1 -0.000104603 0.000097658 -0.000001540 3 6 -0.005006460 -0.000769421 0.000211675 4 6 -0.004448861 0.000655582 -0.001142578 5 1 0.000456813 0.000102842 -0.000150842 6 1 0.001764232 0.001335983 0.000024200 7 1 0.001172810 -0.000261945 0.001101701 8 1 0.002817706 -0.000474075 0.002183466 9 6 -0.011279760 -0.001585327 -0.004858950 10 1 0.000084052 -0.000032229 -0.000076615 11 6 0.004864221 0.000840280 -0.000018675 12 6 0.004552116 -0.000604462 0.001189157 13 1 -0.000996037 -0.000454714 0.000151912 14 1 -0.002061123 -0.001390759 0.000042734 15 1 -0.000749555 0.000165556 -0.000693014 16 1 -0.002034792 0.000238904 -0.001880929 ------------------------------------------------------------------- Cartesian Forces: Max 0.011279760 RMS 0.002974434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003043211 RMS 0.000930157 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 --- -0.04925 0.00916 0.01149 0.01434 0.01490 Eigenvalues --- 0.01733 0.02021 0.02150 0.02201 0.02237 Eigenvalues --- 0.02461 0.02703 0.03357 0.03667 0.04302 Eigenvalues --- 0.04682 0.06929 0.09547 0.09899 0.10338 Eigenvalues --- 0.11348 0.11434 0.11718 0.11786 0.14764 Eigenvalues --- 0.14999 0.17222 0.17580 0.27022 0.36130 Eigenvalues --- 0.36326 0.36918 0.37902 0.38161 0.38982 Eigenvalues --- 0.39068 0.39409 0.39840 0.39967 0.44546 Eigenvalues --- 0.45751 0.502291000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00051 0.13793 -0.14145 0.01117 0.13288 R6 R7 R8 R9 R10 1 -0.09378 -0.01684 0.04484 0.00386 0.00804 R11 R12 R13 R14 R15 1 -0.12036 -0.35747 -0.11791 -0.12982 0.00139 R16 R17 R18 R19 R20 1 -0.01015 0.11271 0.37491 0.16075 0.14066 R21 R22 R23 R24 R25 1 -0.17387 0.03331 -0.12169 0.10933 -0.02696 R26 R27 R28 R29 R30 1 0.14110 0.00022 -0.14043 0.13849 -0.00335 R31 R32 R33 A1 A2 1 -0.01007 -0.00093 0.00842 -0.02309 0.02560 A3 A4 A5 A6 A7 1 -0.00809 -0.03513 -0.07635 -0.02240 0.04761 A8 A9 A10 A11 A12 1 0.08430 0.01338 0.02444 -0.02473 0.00327 A13 A14 A15 A16 A17 1 0.03886 0.07732 0.02002 -0.04247 -0.08052 A18 D1 D2 D3 D4 1 -0.01803 0.19253 -0.09056 0.17594 -0.10716 D5 D6 D7 D8 D9 1 0.21085 -0.10415 0.23566 -0.07934 0.19998 D10 D11 D12 D13 D14 1 -0.09580 0.19298 -0.10280 0.20298 -0.09510 D15 D16 1 0.21829 -0.07979 RFO step: Lambda0=3.948126884D-08 Lambda=-2.09656627D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02153736 RMS(Int)= 0.00049043 Iteration 2 RMS(Cart)= 0.00039692 RMS(Int)= 0.00031621 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00031621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03218 0.00010 0.00000 0.00070 0.00070 2.03288 R2 2.61835 -0.00028 0.00000 0.00589 0.00605 2.62440 R3 2.61631 0.00001 0.00000 0.00884 0.00902 2.62534 R4 5.34578 0.00304 0.00000 0.08386 0.08359 5.42937 R5 5.02663 0.00074 0.00000 0.02388 0.02362 5.05026 R6 5.00969 0.00139 0.00000 0.04249 0.04228 5.05197 R7 5.16439 0.00119 0.00000 0.07243 0.07252 5.23691 R8 5.14397 0.00166 0.00000 0.09212 0.09221 5.23618 R9 2.03138 0.00017 0.00000 0.00154 0.00146 2.03284 R10 2.02909 0.00000 0.00000 0.00080 0.00085 2.02994 R11 5.03019 0.00064 0.00000 0.02246 0.02225 5.05244 R12 3.84466 -0.00079 0.00000 -0.02682 -0.02655 3.81811 R13 4.64661 0.00064 0.00000 -0.00357 -0.00336 4.64325 R14 4.51619 -0.00083 0.00000 0.00332 0.00322 4.51940 R15 2.02895 0.00049 0.00000 0.00391 0.00376 2.03271 R16 2.02760 0.00005 0.00000 0.00206 0.00211 2.02971 R17 4.99605 0.00162 0.00000 0.05212 0.05180 5.04785 R18 3.84010 -0.00080 0.00000 -0.02679 -0.02653 3.81358 R19 4.64121 0.00043 0.00000 -0.00108 -0.00088 4.64033 R20 4.52265 -0.00071 0.00000 -0.00235 -0.00251 4.52015 R21 4.66087 0.00003 0.00000 -0.01779 -0.01766 4.64322 R22 5.17591 0.00104 0.00000 0.06291 0.06304 5.23895 R23 4.52510 -0.00078 0.00000 -0.00392 -0.00407 4.52103 R24 4.63287 0.00092 0.00000 0.00776 0.00802 4.64089 R25 5.10377 0.00219 0.00000 0.12467 0.12475 5.22851 R26 4.49773 -0.00054 0.00000 0.01777 0.01762 4.51535 R27 2.03226 0.00009 0.00000 0.00065 0.00065 2.03291 R28 2.61525 0.00018 0.00000 0.00974 0.00995 2.62520 R29 2.61874 -0.00037 0.00000 0.00551 0.00564 2.62438 R30 2.03026 0.00032 0.00000 0.00256 0.00244 2.03270 R31 2.02862 0.00004 0.00000 0.00133 0.00139 2.03001 R32 2.03008 0.00027 0.00000 0.00281 0.00268 2.03276 R33 2.02865 0.00004 0.00000 0.00114 0.00117 2.02982 A1 2.07014 -0.00006 0.00000 -0.00608 -0.00633 2.06381 A2 2.06962 0.00004 0.00000 -0.00580 -0.00602 2.06360 A3 2.10439 -0.00032 0.00000 -0.00181 -0.00263 2.10176 A4 2.08759 -0.00014 0.00000 -0.00906 -0.00932 2.07828 A5 2.07528 -0.00014 0.00000 -0.00038 -0.00083 2.07445 A6 2.00186 -0.00049 0.00000 -0.01432 -0.01471 1.98716 A7 2.09169 -0.00012 0.00000 -0.01312 -0.01360 2.07809 A8 2.07345 -0.00014 0.00000 0.00052 -0.00021 2.07324 A9 2.00689 -0.00056 0.00000 -0.01818 -0.01892 1.98797 A10 2.06931 0.00002 0.00000 -0.00575 -0.00597 2.06333 A11 2.06961 -0.00004 0.00000 -0.00565 -0.00587 2.06374 A12 2.10517 -0.00033 0.00000 -0.00230 -0.00314 2.10203 A13 2.08957 -0.00017 0.00000 -0.01143 -0.01192 2.07765 A14 2.07666 -0.00013 0.00000 -0.00208 -0.00278 2.07388 A15 2.00452 -0.00055 0.00000 -0.01665 -0.01735 1.98717 A16 2.08947 -0.00013 0.00000 -0.01060 -0.01085 2.07863 A17 2.07293 -0.00014 0.00000 0.00149 0.00104 2.07397 A18 2.00353 -0.00047 0.00000 -0.01549 -0.01592 1.98761 D1 0.28809 0.00090 0.00000 0.02953 0.02941 0.31749 D2 2.89965 -0.00086 0.00000 -0.02376 -0.02361 2.87604 D3 3.12904 -0.00038 0.00000 -0.02286 -0.02310 3.10595 D4 -0.54258 -0.00214 0.00000 -0.07616 -0.07611 -0.61870 D5 -0.29273 -0.00102 0.00000 -0.02907 -0.02878 -0.32152 D6 -2.92106 0.00090 0.00000 0.04202 0.04183 -2.87923 D7 -3.13378 0.00028 0.00000 0.02335 0.02376 -3.11001 D8 0.52108 0.00220 0.00000 0.09445 0.09438 0.61546 D9 -0.28509 -0.00107 0.00000 -0.03579 -0.03555 -0.32064 D10 -2.91000 0.00091 0.00000 0.03319 0.03301 -2.87700 D11 -3.12581 0.00022 0.00000 0.01654 0.01690 -3.10892 D12 0.53246 0.00220 0.00000 0.08552 0.08545 0.61791 D13 0.29689 0.00082 0.00000 0.02247 0.02229 0.31918 D14 2.91141 -0.00087 0.00000 -0.03311 -0.03295 2.87846 D15 3.13756 -0.00047 0.00000 -0.02989 -0.03019 3.10737 D16 -0.53111 -0.00215 0.00000 -0.08546 -0.08542 -0.61653 Item Value Threshold Converged? Maximum Force 0.003043 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.070441 0.001800 NO RMS Displacement 0.021596 0.001200 NO Predicted change in Energy=-1.142676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263532 1.140847 0.117068 2 1 0 -1.515098 1.938884 0.793158 3 6 0 -1.184938 1.428682 -1.239276 4 6 0 -1.441150 -0.167425 0.549435 5 1 0 -1.080504 2.452904 -1.551155 6 1 0 -0.702619 0.724579 -1.891584 7 1 0 -1.528527 -0.362057 1.603728 8 1 0 -0.975560 -0.962386 -0.002746 9 6 0 -3.249490 -0.261082 -1.414358 10 1 0 -2.997019 -1.060121 -2.088955 11 6 0 -3.328011 -0.547259 -0.057226 12 6 0 -3.072945 1.046157 -1.848656 13 1 0 -3.434421 -1.571020 0.255230 14 1 0 -3.810445 0.158060 0.593746 15 1 0 -2.983133 1.239453 -2.903018 16 1 0 -3.539743 1.842120 -1.298835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075754 0.000000 3 C 1.388775 2.121344 0.000000 4 C 1.389268 2.121652 2.410952 0.000000 5 H 2.130249 2.439035 1.075735 3.377672 0.000000 6 H 2.126637 3.056550 1.074196 2.701791 1.801609 7 H 2.130517 2.439577 3.377495 1.075663 4.251826 8 H 2.126234 3.056457 2.700010 1.074077 3.751372 9 C 2.873099 3.566664 2.673636 2.671208 3.476915 10 H 3.565918 4.415506 3.193702 3.190414 4.037772 11 C 2.672481 3.192290 3.145529 2.018058 4.035356 12 C 2.673389 3.194218 2.020455 3.144261 2.457084 13 H 3.476502 4.036408 4.036327 2.455558 4.999592 14 H 2.771255 2.911995 3.444958 2.391958 4.161669 15 H 3.476732 4.038074 2.457101 4.034408 2.630588 16 H 2.770866 2.912900 2.391565 3.443613 2.546483 6 7 8 9 10 6 H 0.000000 7 H 3.752348 0.000000 8 H 2.547167 1.801923 0.000000 9 C 2.772332 3.475738 2.766809 0.000000 10 H 2.913483 4.034808 2.906565 1.075771 0.000000 11 C 3.446031 2.455853 2.389419 1.389198 2.121440 12 C 2.392425 4.035746 3.441024 1.388761 2.121300 13 H 4.164292 2.629158 2.546170 2.130179 2.438758 14 H 4.019501 2.549066 3.106086 2.126695 3.056552 15 H 2.547319 4.999147 4.158126 2.130413 2.439452 16 H 3.106368 4.162723 4.014989 2.126277 3.056442 11 12 13 14 15 11 C 0.000000 12 C 2.411069 0.000000 13 H 1.075657 3.377368 0.000000 14 H 1.074235 2.701471 1.801584 0.000000 15 H 3.377841 1.075690 4.251699 3.752494 0.000000 16 H 2.701029 1.074133 3.751764 2.547783 1.801784 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.409155 -0.011080 0.279955 2 1 0 1.796867 -0.014992 1.283404 3 6 0 0.986586 1.198103 -0.256708 4 6 0 0.965743 -1.212759 -0.258022 5 1 0 1.317061 2.115576 0.197423 6 1 0 0.833072 1.269088 -1.317506 7 1 0 1.283549 -2.136115 0.193047 8 1 0 0.808546 -1.277960 -1.318530 9 6 0 -1.408753 0.010610 -0.280067 10 1 0 -1.795443 0.012839 -1.283934 11 6 0 -0.985161 -1.198062 0.258035 12 6 0 -0.967448 1.212942 0.256874 13 1 0 -1.316827 -2.115858 -0.194386 14 1 0 -0.831872 -1.267261 1.319023 15 1 0 -1.283790 2.135712 -0.196483 16 1 0 -0.811900 1.280444 1.317539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927196 4.0438018 2.4777516 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 231.9101554212 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619307568 A.U. after 14 cycles Convg = 0.2459D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000906567 0.000168580 0.000093156 2 1 0.000172051 0.000047448 0.000066993 3 6 0.000028487 0.000089235 0.000280733 4 6 -0.000484732 0.000112102 -0.000141703 5 1 -0.000054092 0.000164622 -0.000037263 6 1 0.000088256 0.000075856 -0.000015868 7 1 -0.000083041 -0.000065188 0.000189707 8 1 0.000336966 -0.000112614 0.000239983 9 6 -0.000923268 0.000055240 -0.000440469 10 1 -0.000186625 -0.000036763 -0.000080223 11 6 0.000409755 0.000077474 0.000034885 12 6 -0.000038671 -0.000317338 0.000021221 13 1 0.000055216 -0.000221957 0.000091673 14 1 -0.000156798 -0.000116679 0.000013394 15 1 0.000094077 0.000010243 -0.000170522 16 1 -0.000164150 0.000069737 -0.000145695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923268 RMS 0.000253587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000279669 RMS 0.000118163 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 --- -0.04889 0.00925 0.01149 0.01431 0.01483 Eigenvalues --- 0.01733 0.02009 0.02147 0.02188 0.02221 Eigenvalues --- 0.02496 0.02691 0.03327 0.03653 0.04290 Eigenvalues --- 0.04635 0.06712 0.09256 0.09576 0.10223 Eigenvalues --- 0.11205 0.11286 0.11613 0.11665 0.14650 Eigenvalues --- 0.14876 0.17146 0.17555 0.26952 0.36015 Eigenvalues --- 0.36296 0.36859 0.37876 0.38102 0.38945 Eigenvalues --- 0.39067 0.39394 0.39823 0.39946 0.44371 Eigenvalues --- 0.45707 0.500331000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00053 0.13868 -0.14202 0.00860 0.13454 R6 R7 R8 R9 R10 1 -0.09715 -0.01910 0.04072 0.00310 0.00805 R11 R12 R13 R14 R15 1 -0.12400 -0.35737 -0.11633 -0.13105 0.00205 R16 R17 R18 R19 R20 1 -0.01043 0.11270 0.37652 0.15989 0.14114 R21 R22 R23 R24 R25 1 -0.17199 0.03033 -0.12246 0.10791 -0.03148 R26 R27 R28 R29 R30 1 0.14132 0.00019 -0.14170 0.13867 -0.00271 R31 R32 R33 A1 A2 1 -0.01008 -0.00171 0.00847 -0.02327 0.02503 A3 A4 A5 A6 A7 1 -0.00770 -0.03882 -0.08069 -0.02669 0.05425 A8 A9 A10 A11 A12 1 0.09105 0.02129 0.02490 -0.02388 0.00301 A13 A14 A15 A16 A17 1 0.04502 0.08329 0.02719 -0.04642 -0.08544 A18 D1 D2 D3 D4 1 -0.02274 0.18888 -0.08954 0.17514 -0.10327 D5 D6 D7 D8 D9 1 0.20862 -0.10471 0.23192 -0.08141 0.19807 D10 D11 D12 D13 D14 1 -0.09616 0.19014 -0.10409 0.19968 -0.09329 D15 D16 1 0.21727 -0.07569 RFO step: Lambda0=1.158787116D-06 Lambda=-2.93334618D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393353 RMS(Int)= 0.00000813 Iteration 2 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03288 0.00004 0.00000 0.00024 0.00024 2.03312 R2 2.62440 -0.00012 0.00000 0.00116 0.00117 2.62557 R3 2.62534 0.00007 0.00000 0.00055 0.00055 2.62589 R4 5.42937 0.00026 0.00000 0.00989 0.00988 5.43926 R5 5.05026 0.00014 0.00000 0.00614 0.00614 5.05640 R6 5.05197 0.00017 0.00000 0.00554 0.00553 5.05751 R7 5.23691 0.00016 0.00000 0.01017 0.01017 5.24709 R8 5.23618 0.00015 0.00000 0.01048 0.01048 5.24666 R9 2.03284 0.00009 0.00000 0.00033 0.00033 2.03317 R10 2.02994 0.00004 0.00000 0.00015 0.00015 2.03009 R11 5.05244 0.00018 0.00000 0.00476 0.00476 5.05720 R12 3.81811 0.00008 0.00000 -0.00139 -0.00138 3.81672 R13 4.64325 0.00011 0.00000 -0.00037 -0.00037 4.64288 R14 4.51940 -0.00011 0.00000 0.00012 0.00012 4.51952 R15 2.03271 0.00020 0.00000 0.00065 0.00065 2.03335 R16 2.02971 0.00008 0.00000 0.00048 0.00048 2.03019 R17 5.04785 0.00017 0.00000 0.00808 0.00807 5.05592 R18 3.81358 -0.00012 0.00000 0.00151 0.00151 3.81509 R19 4.64033 0.00002 0.00000 -0.00027 -0.00026 4.64007 R20 4.52015 -0.00016 0.00000 0.00017 0.00017 4.52031 R21 4.64322 0.00011 0.00000 -0.00072 -0.00072 4.64250 R22 5.23895 0.00011 0.00000 0.00731 0.00731 5.24626 R23 4.52103 -0.00013 0.00000 -0.00165 -0.00165 4.51938 R24 4.64089 0.00002 0.00000 -0.00140 -0.00140 4.63949 R25 5.22851 0.00028 0.00000 0.01798 0.01798 5.24649 R26 4.51535 -0.00011 0.00000 0.00486 0.00486 4.52021 R27 2.03291 0.00003 0.00000 0.00022 0.00022 2.03314 R28 2.62520 0.00010 0.00000 0.00071 0.00071 2.62591 R29 2.62438 -0.00013 0.00000 0.00116 0.00116 2.62554 R30 2.03270 0.00022 0.00000 0.00063 0.00063 2.03332 R31 2.03001 0.00005 0.00000 0.00017 0.00017 2.03018 R32 2.03276 0.00011 0.00000 0.00043 0.00043 2.03319 R33 2.02982 0.00007 0.00000 0.00031 0.00031 2.03012 A1 2.06381 -0.00005 0.00000 -0.00094 -0.00094 2.06287 A2 2.06360 -0.00005 0.00000 -0.00071 -0.00071 2.06289 A3 2.10176 0.00008 0.00000 0.00101 0.00100 2.10276 A4 2.07828 0.00004 0.00000 -0.00069 -0.00069 2.07759 A5 2.07445 -0.00002 0.00000 0.00010 0.00009 2.07455 A6 1.98716 0.00000 0.00000 -0.00114 -0.00114 1.98601 A7 2.07809 0.00003 0.00000 -0.00085 -0.00085 2.07724 A8 2.07324 -0.00001 0.00000 0.00138 0.00138 2.07462 A9 1.98797 -0.00006 0.00000 -0.00186 -0.00186 1.98611 A10 2.06333 -0.00003 0.00000 -0.00056 -0.00056 2.06278 A11 2.06374 -0.00005 0.00000 -0.00088 -0.00087 2.06286 A12 2.10203 0.00006 0.00000 0.00088 0.00088 2.10291 A13 2.07765 0.00004 0.00000 -0.00045 -0.00045 2.07720 A14 2.07388 -0.00005 0.00000 0.00077 0.00077 2.07465 A15 1.98717 -0.00002 0.00000 -0.00114 -0.00114 1.98603 A16 2.07863 0.00002 0.00000 -0.00110 -0.00110 2.07753 A17 2.07397 0.00002 0.00000 0.00053 0.00053 2.07450 A18 1.98761 -0.00002 0.00000 -0.00157 -0.00158 1.98604 D1 0.31749 -0.00010 0.00000 -0.00078 -0.00078 0.31671 D2 2.87604 -0.00007 0.00000 -0.00436 -0.00436 2.87168 D3 3.10595 -0.00018 0.00000 -0.00298 -0.00299 3.10296 D4 -0.61870 -0.00014 0.00000 -0.00656 -0.00656 -0.62526 D5 -0.32152 0.00004 0.00000 0.00536 0.00536 -0.31616 D6 -2.87923 0.00015 0.00000 0.00840 0.00840 -2.87083 D7 -3.11001 0.00012 0.00000 0.00760 0.00761 -3.10240 D8 0.61546 0.00022 0.00000 0.01064 0.01065 0.62611 D9 -0.32064 0.00005 0.00000 0.00414 0.00414 -0.31650 D10 -2.87700 0.00011 0.00000 0.00601 0.00601 -2.87099 D11 -3.10892 0.00012 0.00000 0.00607 0.00607 -3.10284 D12 0.61791 0.00018 0.00000 0.00794 0.00794 0.62585 D13 0.31918 -0.00012 0.00000 -0.00214 -0.00214 0.31703 D14 2.87846 -0.00010 0.00000 -0.00660 -0.00660 2.87186 D15 3.10737 -0.00019 0.00000 -0.00401 -0.00401 3.10336 D16 -0.61653 -0.00017 0.00000 -0.00846 -0.00847 -0.62500 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.013983 0.001800 NO RMS Displacement 0.003937 0.001200 NO Predicted change in Energy=-1.411245D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260293 1.140843 0.117527 2 1 0 -1.508625 1.939575 0.794190 3 6 0 -1.185602 1.429495 -1.239496 4 6 0 -1.441052 -0.166935 0.551029 5 1 0 -1.081409 2.454199 -1.550470 6 1 0 -0.702792 0.726984 -1.893289 7 1 0 -1.532161 -0.359297 1.605771 8 1 0 -0.972748 -0.964126 0.003890 9 6 0 -3.252911 -0.260809 -1.415324 10 1 0 -3.004419 -1.059917 -2.091500 11 6 0 -3.327599 -0.548824 -0.057980 12 6 0 -3.072496 1.046553 -1.849630 13 1 0 -3.431439 -1.573601 0.253147 14 1 0 -3.811109 0.153605 0.595465 15 1 0 -2.982273 1.238630 -2.904410 16 1 0 -3.540206 1.843959 -1.302363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075879 0.000000 3 C 1.389392 2.121415 0.000000 4 C 1.389561 2.121574 2.412431 0.000000 5 H 2.130521 2.438192 1.075909 3.378755 0.000000 6 H 2.127315 3.056516 1.074278 2.705330 1.801151 7 H 2.130540 2.438038 3.378672 1.076004 4.252152 8 H 2.127555 3.056668 2.705686 1.074330 3.756699 9 C 2.878330 3.572978 2.676155 2.675480 3.479217 10 H 3.572831 4.422845 3.198621 3.197576 4.042239 11 C 2.675730 3.197966 3.146089 2.018859 4.036217 12 C 2.676318 3.198900 2.019722 3.146002 2.456704 13 H 3.478573 4.041330 4.036130 2.455419 4.999884 14 H 2.776638 2.920721 3.447935 2.392047 4.165217 15 H 3.479494 4.042598 2.456908 4.036216 2.631358 16 H 2.776412 2.920958 2.391629 3.447493 2.545512 6 7 8 9 10 6 H 0.000000 7 H 3.756499 0.000000 8 H 2.555781 1.801329 0.000000 9 C 2.776201 3.478174 2.776323 0.000000 10 H 2.920580 4.040820 2.920192 1.075889 0.000000 11 C 3.447558 2.455114 2.391993 1.389574 2.121525 12 C 2.391553 4.035944 3.447797 1.389376 2.121403 13 H 4.164780 2.628951 2.545339 2.130514 2.437947 14 H 4.022971 2.545071 3.107342 2.127580 3.056659 15 H 2.545620 4.999793 4.165157 2.130478 2.438162 16 H 3.106082 4.164592 4.022870 2.127286 3.056518 11 12 13 14 15 11 C 0.000000 12 C 2.412533 0.000000 13 H 1.075988 3.378715 0.000000 14 H 1.074327 2.705808 1.801269 0.000000 15 H 3.378818 1.075916 4.252124 3.756777 0.000000 16 H 2.705384 1.074295 3.756482 2.555863 1.801185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.412176 -0.000694 -0.277803 2 1 0 -1.803463 -0.001150 -1.280005 3 6 0 -0.977262 1.205849 0.256531 4 6 0 -0.975572 -1.206581 0.257074 5 1 0 -1.301502 2.125460 -0.198181 6 1 0 -0.823126 1.277683 1.317265 7 1 0 -1.298371 -2.126690 -0.197881 8 1 0 -0.822068 -1.278098 1.317973 9 6 0 1.412013 0.000563 0.277840 10 1 0 1.803093 0.000426 1.280134 11 6 0 0.976720 -1.205798 -0.257071 12 6 0 0.976201 1.206735 -0.256557 13 1 0 1.300631 -2.125533 0.197813 14 1 0 0.823341 -1.277500 -1.317972 15 1 0 1.299845 2.126591 0.198100 16 1 0 0.822075 1.278362 -1.317324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899209 4.0367199 2.4727197 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 231.7802872232 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: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619321875 A.U. after 13 cycles Convg = 0.4766D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035257 0.000002981 -0.000120617 2 1 0.000025644 -0.000022572 -0.000006521 3 6 0.000188493 -0.000132354 0.000169517 4 6 -0.000069556 0.000071241 0.000001345 5 1 -0.000037068 0.000082570 0.000040977 6 1 -0.000000748 -0.000001165 0.000024991 7 1 0.000061821 0.000053919 0.000017413 8 1 -0.000039953 0.000048774 0.000000626 9 6 -0.000052561 0.000091787 -0.000017963 10 1 -0.000037734 0.000018773 0.000013383 11 6 0.000080771 0.000027841 -0.000101631 12 6 -0.000240496 -0.000127862 0.000143289 13 1 -0.000025328 -0.000028982 -0.000053478 14 1 0.000046034 -0.000002725 -0.000044810 15 1 0.000061649 -0.000050969 -0.000062139 16 1 0.000003775 -0.000031258 -0.000004382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240496 RMS 0.000075797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000185444 RMS 0.000054135 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 7 8 9 Eigenvalues --- -0.04832 0.00874 0.01149 0.01431 0.01473 Eigenvalues --- 0.01690 0.02068 0.02150 0.02193 0.02222 Eigenvalues --- 0.02493 0.02692 0.03312 0.03638 0.04314 Eigenvalues --- 0.04556 0.06689 0.09236 0.09547 0.10211 Eigenvalues --- 0.11194 0.11274 0.11605 0.11663 0.14645 Eigenvalues --- 0.14871 0.17137 0.17556 0.26946 0.36008 Eigenvalues --- 0.36295 0.36858 0.37875 0.38093 0.38951 Eigenvalues --- 0.39067 0.39393 0.39823 0.39944 0.44356 Eigenvalues --- 0.45702 0.500041000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00077 0.13740 -0.14362 -0.00160 0.12952 R6 R7 R8 R9 R10 1 -0.10399 -0.03237 0.02698 0.00304 0.00786 R11 R12 R13 R14 R15 1 -0.12960 -0.35722 -0.11566 -0.13377 0.00182 R16 R17 R18 R19 R20 1 -0.01110 0.10513 0.37711 0.16200 0.13936 R21 R22 R23 R24 R25 1 -0.17097 0.02083 -0.12269 0.11139 -0.05468 R26 R27 R28 R29 R30 1 0.13363 -0.00006 -0.14358 0.13734 -0.00279 R31 R32 R33 A1 A2 1 -0.01046 -0.00187 0.00812 -0.02230 0.02574 A3 A4 A5 A6 A7 1 -0.00844 -0.03855 -0.08156 -0.02527 0.05586 A8 A9 A10 A11 A12 1 0.09007 0.02405 0.02573 -0.02295 0.00218 A13 A14 A15 A16 A17 1 0.04609 0.08252 0.02939 -0.04584 -0.08665 A18 D1 D2 D3 D4 1 -0.02106 0.18928 -0.08529 0.17878 -0.09579 D5 D6 D7 D8 D9 1 0.20361 -0.11535 0.22366 -0.09529 0.19500 D10 D11 D12 D13 D14 1 -0.10368 0.18402 -0.11465 0.20176 -0.08629 D15 D16 1 0.22242 -0.06563 RFO step: Lambda0=3.180042451D-07 Lambda=-1.02308053D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064246 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 -0.00003 0.00000 -0.00005 -0.00005 2.03307 R2 2.62557 -0.00019 0.00000 0.00006 0.00006 2.62563 R3 2.62589 -0.00012 0.00000 -0.00054 -0.00054 2.62535 R4 5.43926 0.00005 0.00000 0.00095 0.00095 5.44021 R5 5.05640 0.00000 0.00000 0.00147 0.00147 5.05786 R6 5.05751 -0.00002 0.00000 -0.00004 -0.00004 5.05747 R7 5.24709 -0.00001 0.00000 0.00058 0.00058 5.24766 R8 5.24666 -0.00004 0.00000 0.00058 0.00058 5.24724 R9 2.03317 0.00003 0.00000 0.00009 0.00009 2.03327 R10 2.03009 -0.00002 0.00000 -0.00003 -0.00003 2.03006 R11 5.05720 -0.00001 0.00000 0.00034 0.00034 5.05754 R12 3.81672 0.00008 0.00000 -0.00014 -0.00014 3.81659 R13 4.64288 0.00004 0.00000 -0.00072 -0.00072 4.64216 R14 4.51952 0.00003 0.00000 0.00076 0.00076 4.52029 R15 2.03335 -0.00004 0.00000 -0.00003 -0.00003 2.03332 R16 2.03019 -0.00002 0.00000 -0.00014 -0.00014 2.03005 R17 5.05592 0.00002 0.00000 0.00192 0.00192 5.05784 R18 3.81509 0.00002 0.00000 0.00232 0.00232 3.81741 R19 4.64007 0.00005 0.00000 0.00238 0.00238 4.64245 R20 4.52031 -0.00005 0.00000 0.00048 0.00048 4.52080 R21 4.64250 0.00006 0.00000 -0.00032 -0.00032 4.64218 R22 5.24626 -0.00003 0.00000 0.00112 0.00112 5.24738 R23 4.51938 0.00003 0.00000 0.00098 0.00098 4.52036 R24 4.63949 0.00008 0.00000 0.00285 0.00285 4.64234 R25 5.24649 0.00000 0.00000 0.00130 0.00130 5.24779 R26 4.52021 -0.00006 0.00000 0.00065 0.00065 4.52086 R27 2.03314 -0.00003 0.00000 -0.00007 -0.00007 2.03307 R28 2.62591 -0.00015 0.00000 -0.00061 -0.00061 2.62531 R29 2.62554 -0.00018 0.00000 0.00008 0.00008 2.62562 R30 2.03332 -0.00001 0.00000 0.00002 0.00002 2.03334 R31 2.03018 -0.00002 0.00000 -0.00015 -0.00015 2.03003 R32 2.03319 0.00003 0.00000 0.00011 0.00011 2.03329 R33 2.03012 -0.00003 0.00000 -0.00006 -0.00006 2.03006 A1 2.06287 0.00001 0.00000 -0.00003 -0.00003 2.06285 A2 2.06289 -0.00001 0.00000 -0.00003 -0.00003 2.06285 A3 2.10276 -0.00001 0.00000 0.00019 0.00019 2.10295 A4 2.07759 -0.00006 0.00000 -0.00056 -0.00056 2.07703 A5 2.07455 0.00003 0.00000 -0.00006 -0.00006 2.07449 A6 1.98601 0.00005 0.00000 0.00035 0.00035 1.98637 A7 2.07724 -0.00005 0.00000 -0.00019 -0.00019 2.07705 A8 2.07462 -0.00003 0.00000 0.00010 0.00010 2.07472 A9 1.98611 0.00004 0.00000 0.00032 0.00032 1.98643 A10 2.06278 0.00000 0.00000 0.00009 0.00009 2.06287 A11 2.06286 0.00001 0.00000 -0.00001 -0.00001 2.06285 A12 2.10291 -0.00002 0.00000 0.00002 0.00002 2.10292 A13 2.07720 -0.00005 0.00000 -0.00012 -0.00012 2.07708 A14 2.07465 -0.00003 0.00000 -0.00002 -0.00002 2.07463 A15 1.98603 0.00005 0.00000 0.00045 0.00045 1.98648 A16 2.07753 -0.00005 0.00000 -0.00051 -0.00051 2.07702 A17 2.07450 0.00003 0.00000 0.00000 0.00000 2.07450 A18 1.98604 0.00004 0.00000 0.00033 0.00033 1.98637 D1 0.31671 -0.00005 0.00000 -0.00044 -0.00044 0.31627 D2 2.87168 0.00000 0.00000 -0.00081 -0.00081 2.87087 D3 3.10296 -0.00008 0.00000 -0.00004 -0.00004 3.10292 D4 -0.62526 -0.00003 0.00000 -0.00040 -0.00040 -0.62566 D5 -0.31616 -0.00002 0.00000 0.00054 0.00054 -0.31562 D6 -2.87083 0.00001 0.00000 0.00001 0.00001 -2.87082 D7 -3.10240 0.00000 0.00000 0.00013 0.00013 -3.10227 D8 0.62611 0.00004 0.00000 -0.00040 -0.00040 0.62571 D9 -0.31650 -0.00002 0.00000 0.00079 0.00079 -0.31571 D10 -2.87099 0.00001 0.00000 0.00009 0.00009 -2.87090 D11 -3.10284 0.00002 0.00000 0.00049 0.00049 -3.10236 D12 0.62585 0.00004 0.00000 -0.00021 -0.00021 0.62564 D13 0.31703 -0.00005 0.00000 -0.00073 -0.00073 0.31630 D14 2.87186 0.00000 0.00000 -0.00094 -0.00094 2.87092 D15 3.10336 -0.00009 0.00000 -0.00041 -0.00041 3.10295 D16 -0.62500 -0.00004 0.00000 -0.00062 -0.00062 -0.62562 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002077 0.001800 NO RMS Displacement 0.000643 0.001200 YES Predicted change in Energy=-3.525517D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260063 1.140846 0.117505 2 1 0 -1.508003 1.939797 0.794013 3 6 0 -1.185555 1.429197 -1.239624 4 6 0 -1.440622 -0.166492 0.551494 5 1 0 -1.081516 2.454064 -1.550287 6 1 0 -0.702429 0.726727 -1.893198 7 1 0 -1.531666 -0.358198 1.606343 8 1 0 -0.972714 -0.963924 0.004511 9 6 0 -3.253326 -0.260823 -1.415438 10 1 0 -3.005372 -1.059726 -2.091998 11 6 0 -3.327990 -0.549237 -0.058505 12 6 0 -3.072599 1.046680 -1.849321 13 1 0 -3.431615 -1.574187 0.252153 14 1 0 -3.811074 0.153133 0.595186 15 1 0 -2.982061 1.238528 -2.904174 16 1 0 -3.540529 1.843949 -1.302106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.389424 2.121406 0.000000 4 C 1.389273 2.121275 2.412341 0.000000 5 H 2.130246 2.437643 1.075958 3.378424 0.000000 6 H 2.127293 3.056401 1.074260 2.705418 1.801385 7 H 2.130150 2.437462 3.378477 1.075987 4.251560 8 H 2.127297 3.056377 2.705588 1.074256 3.756577 9 C 2.878835 3.573590 2.676333 2.676493 3.479303 10 H 3.573587 4.423607 3.198908 3.199118 4.042448 11 C 2.676506 3.199129 3.146311 2.020087 4.036320 12 C 2.676296 3.198879 2.019650 3.146275 2.456535 13 H 3.479249 4.042521 4.036149 2.456677 4.999856 14 H 2.776943 2.921615 3.447930 2.392303 4.165071 15 H 3.479276 4.042426 2.456525 4.036304 2.631085 16 H 2.776720 2.921312 2.392034 3.447799 2.545698 6 7 8 9 10 6 H 0.000000 7 H 3.756525 0.000000 8 H 2.555906 1.801443 0.000000 9 C 2.776794 3.479189 2.777013 0.000000 10 H 2.921383 4.042484 2.921682 1.075853 0.000000 11 C 3.447862 2.456623 2.392334 1.389254 2.121267 12 C 2.392071 4.036059 3.448005 1.389417 2.121405 13 H 4.164756 2.631020 2.545573 2.130158 2.437498 14 H 4.023026 2.545506 3.106928 2.127217 3.056328 15 H 2.545729 4.999794 4.165179 2.130251 2.437651 16 H 3.106829 4.164620 4.023068 2.127297 3.056411 11 12 13 14 15 11 C 0.000000 12 C 2.412302 0.000000 13 H 1.075996 3.378465 0.000000 14 H 1.074247 2.705436 1.801471 0.000000 15 H 3.378402 1.075973 4.251572 3.756442 0.000000 16 H 2.705376 1.074262 3.756493 2.555733 1.801400 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.412371 -0.000294 -0.277709 2 1 0 -1.803958 -0.000340 -1.279766 3 6 0 -0.976876 1.205997 0.256804 4 6 0 -0.976617 -1.206343 0.256746 5 1 0 -1.300951 2.125553 -0.198256 6 1 0 -0.823127 1.277675 1.317586 7 1 0 -1.299966 -2.126007 -0.198679 8 1 0 -0.822822 -1.278231 1.317503 9 6 0 1.412375 0.000260 0.277717 10 1 0 1.803956 0.000378 1.279777 11 6 0 0.977117 -1.205943 -0.256745 12 6 0 0.976376 1.206359 -0.256804 13 1 0 1.300886 -2.125506 0.198606 14 1 0 0.823319 -1.277769 -1.317496 15 1 0 1.300087 2.126065 0.198244 16 1 0 0.822555 1.277964 -1.317582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906850 4.0349590 2.4721812 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 231.7714501300 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: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322401 A.U. after 9 cycles Convg = 0.6122D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009794 -0.000032757 -0.000019005 2 1 0.000004583 -0.000000574 -0.000003787 3 6 -0.000016858 -0.000035154 0.000046199 4 6 0.000092714 0.000082413 0.000041645 5 1 0.000000839 0.000032495 -0.000000967 6 1 -0.000013811 0.000001083 -0.000006485 7 1 0.000010071 0.000003198 0.000010619 8 1 -0.000036953 -0.000000417 -0.000012591 9 6 0.000014293 0.000017941 0.000015360 10 1 -0.000006050 0.000005063 -0.000001410 11 6 -0.000087426 -0.000042119 -0.000081688 12 6 0.000008466 -0.000031606 0.000023257 13 1 -0.000007288 -0.000001027 -0.000003679 14 1 0.000033106 0.000004510 0.000016366 15 1 0.000001958 -0.000004239 -0.000021779 16 1 0.000012150 0.000001190 -0.000002055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092714 RMS 0.000030961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049012 RMS 0.000015167 Search for a saddle point. Step number 10 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 7 8 9 10 Eigenvalues --- -0.05278 0.00920 0.01148 0.01430 0.01523 Eigenvalues --- 0.01886 0.01993 0.02146 0.02175 0.02223 Eigenvalues --- 0.02385 0.02692 0.03300 0.03622 0.04279 Eigenvalues --- 0.04366 0.06765 0.09239 0.09547 0.10209 Eigenvalues --- 0.11202 0.11278 0.11594 0.11695 0.14642 Eigenvalues --- 0.14872 0.17136 0.17571 0.26941 0.36008 Eigenvalues --- 0.36295 0.36847 0.37874 0.38051 0.38941 Eigenvalues --- 0.39066 0.39393 0.39828 0.39949 0.44360 Eigenvalues --- 0.45704 0.497941000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00098 0.13208 -0.14784 0.01163 0.14797 R6 R7 R8 R9 R10 1 -0.09216 -0.02710 0.04234 0.00745 0.00873 R11 R12 R13 R14 R15 1 -0.11652 -0.34225 -0.11268 -0.12781 0.00094 R16 R17 R18 R19 R20 1 -0.01199 0.13303 0.39868 0.19581 0.12534 R21 R22 R23 R24 R25 1 -0.16385 0.03777 -0.11689 0.15722 -0.03969 R26 R27 R28 R29 R30 1 0.12392 -0.00051 -0.14576 0.13347 -0.00465 R31 R32 R33 A1 A2 1 -0.00977 0.00116 0.00785 -0.02623 0.02237 A3 A4 A5 A6 A7 1 0.00068 -0.04515 -0.07205 -0.02324 0.05496 A8 A9 A10 A11 A12 1 0.09209 0.02209 0.02280 -0.02660 0.00963 A13 A14 A15 A16 A17 1 0.04576 0.08930 0.02508 -0.05050 -0.07837 A18 D1 D2 D3 D4 1 -0.01894 0.17343 -0.09106 0.16789 -0.09660 D5 D6 D7 D8 D9 1 0.19892 -0.11810 0.21411 -0.10291 0.19573 D10 D11 D12 D13 D14 1 -0.10578 0.18281 -0.11870 0.18219 -0.09437 D15 D16 1 0.20493 -0.07163 RFO step: Lambda0=4.966656404D-08 Lambda=-1.98136410D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033033 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 0.00001 0.00001 2.03307 R2 2.62563 -0.00003 0.00000 -0.00024 -0.00024 2.62539 R3 2.62535 -0.00005 0.00000 0.00008 0.00008 2.62543 R4 5.44021 0.00000 0.00000 0.00013 0.00013 5.44034 R5 5.05786 0.00001 0.00000 0.00035 0.00035 5.05821 R6 5.05747 0.00000 0.00000 0.00058 0.00058 5.05805 R7 5.24766 -0.00001 0.00000 -0.00025 -0.00025 5.24741 R8 5.24724 0.00000 0.00000 0.00045 0.00045 5.24770 R9 2.03327 0.00003 0.00000 0.00007 0.00007 2.03333 R10 2.03006 0.00001 0.00000 0.00000 0.00000 2.03006 R11 5.05754 -0.00001 0.00000 0.00066 0.00066 5.05820 R12 3.81659 0.00000 0.00000 0.00116 0.00116 3.81775 R13 4.64216 0.00001 0.00000 0.00058 0.00058 4.64274 R14 4.52029 -0.00002 0.00000 0.00047 0.00047 4.52076 R15 2.03332 -0.00001 0.00000 -0.00001 -0.00001 2.03331 R16 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R17 5.05784 0.00002 0.00000 0.00052 0.00052 5.05835 R18 3.81741 0.00004 0.00000 0.00044 0.00044 3.81785 R19 4.64245 0.00003 0.00000 0.00088 0.00088 4.64333 R20 4.52080 -0.00002 0.00000 -0.00049 -0.00049 4.52031 R21 4.64218 0.00001 0.00000 0.00072 0.00072 4.64290 R22 5.24738 0.00000 0.00000 0.00041 0.00041 5.24779 R23 4.52036 -0.00002 0.00000 0.00033 0.00033 4.52069 R24 4.64234 0.00003 0.00000 0.00127 0.00127 4.64362 R25 5.24779 -0.00001 0.00000 -0.00001 -0.00001 5.24779 R26 4.52086 -0.00002 0.00000 -0.00029 -0.00029 4.52057 R27 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R28 2.62531 -0.00003 0.00000 0.00011 0.00011 2.62542 R29 2.62562 -0.00002 0.00000 -0.00021 -0.00021 2.62541 R30 2.03334 -0.00002 0.00000 -0.00003 -0.00003 2.03331 R31 2.03003 0.00001 0.00000 0.00001 0.00001 2.03005 R32 2.03329 0.00001 0.00000 0.00005 0.00005 2.03334 R33 2.03006 0.00000 0.00000 -0.00002 -0.00002 2.03004 A1 2.06285 -0.00001 0.00000 -0.00007 -0.00007 2.06278 A2 2.06285 0.00000 0.00000 -0.00008 -0.00008 2.06277 A3 2.10295 0.00001 0.00000 0.00031 0.00031 2.10326 A4 2.07703 -0.00001 0.00000 -0.00004 -0.00004 2.07699 A5 2.07449 0.00001 0.00000 0.00039 0.00039 2.07488 A6 1.98637 0.00000 0.00000 0.00008 0.00008 1.98644 A7 2.07705 0.00001 0.00000 0.00000 0.00000 2.07705 A8 2.07472 0.00001 0.00000 0.00001 0.00001 2.07473 A9 1.98643 0.00000 0.00000 -0.00007 -0.00007 1.98637 A10 2.06287 0.00000 0.00000 -0.00009 -0.00009 2.06278 A11 2.06285 -0.00001 0.00000 -0.00005 -0.00005 2.06280 A12 2.10292 0.00001 0.00000 0.00027 0.00027 2.10319 A13 2.07708 0.00000 0.00000 0.00004 0.00004 2.07712 A14 2.07463 0.00002 0.00000 0.00018 0.00018 2.07481 A15 1.98648 -0.00001 0.00000 -0.00012 -0.00012 1.98636 A16 2.07702 -0.00001 0.00000 0.00001 0.00001 2.07703 A17 2.07450 0.00001 0.00000 0.00034 0.00034 2.07484 A18 1.98637 0.00000 0.00000 0.00007 0.00007 1.98644 D1 0.31627 -0.00001 0.00000 -0.00084 -0.00084 0.31543 D2 2.87087 0.00000 0.00000 -0.00003 -0.00003 2.87084 D3 3.10292 -0.00001 0.00000 -0.00037 -0.00037 3.10255 D4 -0.62566 -0.00001 0.00000 0.00045 0.00045 -0.62522 D5 -0.31562 0.00001 0.00000 -0.00021 -0.00021 -0.31583 D6 -2.87082 -0.00001 0.00000 -0.00008 -0.00008 -2.87091 D7 -3.10227 0.00001 0.00000 -0.00069 -0.00069 -3.10296 D8 0.62571 -0.00001 0.00000 -0.00056 -0.00056 0.62515 D9 -0.31571 0.00001 0.00000 0.00001 0.00001 -0.31570 D10 -2.87090 -0.00001 0.00000 -0.00013 -0.00013 -2.87103 D11 -3.10236 0.00002 0.00000 -0.00039 -0.00039 -3.10275 D12 0.62564 -0.00001 0.00000 -0.00053 -0.00053 0.62511 D13 0.31630 -0.00001 0.00000 -0.00092 -0.00092 0.31538 D14 2.87092 0.00000 0.00000 -0.00015 -0.00015 2.87077 D15 3.10295 -0.00001 0.00000 -0.00053 -0.00053 3.10242 D16 -0.62562 -0.00001 0.00000 0.00024 0.00024 -0.62538 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000963 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-7.423253D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8788 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6765 -DE/DX = 0.0 ! ! R6 R(1,12) 2.6763 -DE/DX = 0.0 ! ! R7 R(1,14) 2.7769 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7767 -DE/DX = 0.0 ! ! R9 R(3,5) 1.076 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0743 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6763 -DE/DX = 0.0 ! ! R12 R(3,12) 2.0196 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4565 -DE/DX = 0.0 ! ! R14 R(3,16) 2.392 -DE/DX = 0.0 ! ! R15 R(4,7) 1.076 -DE/DX = 0.0 ! ! R16 R(4,8) 1.0743 -DE/DX = 0.0 ! ! R17 R(4,9) 2.6765 -DE/DX = 0.0 ! ! R18 R(4,11) 2.0201 -DE/DX = 0.0 ! ! R19 R(4,13) 2.4567 -DE/DX = 0.0 ! ! R20 R(4,14) 2.3923 -DE/DX = 0.0 ! ! R21 R(5,12) 2.4565 -DE/DX = 0.0 ! ! R22 R(6,9) 2.7768 -DE/DX = 0.0 ! ! R23 R(6,12) 2.3921 -DE/DX = 0.0 ! ! R24 R(7,11) 2.4566 -DE/DX = 0.0 ! ! R25 R(8,9) 2.777 -DE/DX = 0.0 ! ! R26 R(8,11) 2.3923 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3894 -DE/DX = 0.0 ! ! R30 R(11,13) 1.076 -DE/DX = 0.0 ! ! R31 R(11,14) 1.0742 -DE/DX = 0.0 ! ! R32 R(12,15) 1.076 -DE/DX = 0.0 ! ! R33 R(12,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1925 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1928 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.49 -DE/DX = 0.0 ! ! A4 A(1,3,5) 119.0048 -DE/DX = 0.0 ! ! A5 A(1,3,6) 118.8594 -DE/DX = 0.0 ! ! A6 A(5,3,6) 113.8104 -DE/DX = 0.0 ! ! A7 A(1,4,7) 119.0063 -DE/DX = 0.0 ! ! A8 A(1,4,8) 118.8727 -DE/DX = 0.0 ! ! A9 A(7,4,8) 113.8141 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1937 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.1928 -DE/DX = 0.0 ! ! A12 A(11,9,12) 120.4886 -DE/DX = 0.0 ! ! A13 A(9,11,13) 119.0079 -DE/DX = 0.0 ! ! A14 A(9,11,14) 118.8675 -DE/DX = 0.0 ! ! A15 A(13,11,14) 113.8167 -DE/DX = 0.0 ! ! A16 A(9,12,15) 119.0047 -DE/DX = 0.0 ! ! A17 A(9,12,16) 118.8601 -DE/DX = 0.0 ! ! A18 A(15,12,16) 113.8105 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 18.1209 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 164.4886 -DE/DX = 0.0 ! ! D3 D(4,1,3,5) 177.7844 -DE/DX = 0.0 ! ! D4 D(4,1,3,6) -35.8479 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) -18.0836 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -164.4861 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) -177.747 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) 35.8505 -DE/DX = 0.0 ! ! D9 D(10,9,11,13) -18.0888 -DE/DX = 0.0 ! ! D10 D(10,9,11,14) -164.4905 -DE/DX = 0.0 ! ! D11 D(12,9,11,13) -177.7518 -DE/DX = 0.0 ! ! D12 D(12,9,11,14) 35.8465 -DE/DX = 0.0 ! ! D13 D(10,9,12,15) 18.1226 -DE/DX = 0.0 ! ! D14 D(10,9,12,16) 164.4915 -DE/DX = 0.0 ! ! D15 D(11,9,12,15) 177.7858 -DE/DX = 0.0 ! ! D16 D(11,9,12,16) -35.8453 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260063 1.140846 0.117505 2 1 0 -1.508003 1.939797 0.794013 3 6 0 -1.185555 1.429197 -1.239624 4 6 0 -1.440622 -0.166492 0.551494 5 1 0 -1.081516 2.454064 -1.550287 6 1 0 -0.702429 0.726727 -1.893198 7 1 0 -1.531666 -0.358198 1.606343 8 1 0 -0.972714 -0.963924 0.004511 9 6 0 -3.253326 -0.260823 -1.415438 10 1 0 -3.005372 -1.059726 -2.091998 11 6 0 -3.327990 -0.549237 -0.058505 12 6 0 -3.072599 1.046680 -1.849321 13 1 0 -3.431615 -1.574187 0.252153 14 1 0 -3.811074 0.153133 0.595186 15 1 0 -2.982061 1.238528 -2.904174 16 1 0 -3.540529 1.843949 -1.302106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.389424 2.121406 0.000000 4 C 1.389273 2.121275 2.412341 0.000000 5 H 2.130246 2.437643 1.075958 3.378424 0.000000 6 H 2.127293 3.056401 1.074260 2.705418 1.801385 7 H 2.130150 2.437462 3.378477 1.075987 4.251560 8 H 2.127297 3.056377 2.705588 1.074256 3.756577 9 C 2.878835 3.573590 2.676333 2.676493 3.479303 10 H 3.573587 4.423607 3.198908 3.199118 4.042448 11 C 2.676506 3.199129 3.146311 2.020087 4.036320 12 C 2.676296 3.198879 2.019650 3.146275 2.456535 13 H 3.479249 4.042521 4.036149 2.456677 4.999856 14 H 2.776943 2.921615 3.447930 2.392303 4.165071 15 H 3.479276 4.042426 2.456525 4.036304 2.631085 16 H 2.776720 2.921312 2.392034 3.447799 2.545698 6 7 8 9 10 6 H 0.000000 7 H 3.756525 0.000000 8 H 2.555906 1.801443 0.000000 9 C 2.776794 3.479189 2.777013 0.000000 10 H 2.921383 4.042484 2.921682 1.075853 0.000000 11 C 3.447862 2.456623 2.392334 1.389254 2.121267 12 C 2.392071 4.036059 3.448005 1.389417 2.121405 13 H 4.164756 2.631020 2.545573 2.130158 2.437498 14 H 4.023026 2.545506 3.106928 2.127217 3.056328 15 H 2.545729 4.999794 4.165179 2.130251 2.437651 16 H 3.106829 4.164620 4.023068 2.127297 3.056411 11 12 13 14 15 11 C 0.000000 12 C 2.412302 0.000000 13 H 1.075996 3.378465 0.000000 14 H 1.074247 2.705436 1.801471 0.000000 15 H 3.378402 1.075973 4.251572 3.756442 0.000000 16 H 2.705376 1.074262 3.756493 2.555733 1.801400 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.412371 -0.000294 -0.277709 2 1 0 -1.803958 -0.000340 -1.279766 3 6 0 -0.976876 1.205997 0.256804 4 6 0 -0.976617 -1.206343 0.256746 5 1 0 -1.300951 2.125553 -0.198256 6 1 0 -0.823127 1.277675 1.317586 7 1 0 -1.299966 -2.126007 -0.198679 8 1 0 -0.822822 -1.278231 1.317503 9 6 0 1.412375 0.000260 0.277717 10 1 0 1.803956 0.000378 1.279777 11 6 0 0.977117 -1.205943 -0.256745 12 6 0 0.976376 1.206359 -0.256804 13 1 0 1.300886 -2.125506 0.198606 14 1 0 0.823319 -1.277769 -1.317496 15 1 0 1.300087 2.126065 0.198244 16 1 0 0.822555 1.277964 -1.317582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906850 4.0349590 2.4721812 ********************************************************************** 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 -11.16972 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10057 -1.03221 -0.95527 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74766 -0.65470 -0.63080 -0.60683 Alpha occ. eigenvalues -- -0.57217 -0.52887 -0.50793 -0.50761 -0.50294 Alpha occ. eigenvalues -- -0.47899 -0.33726 -0.28096 Alpha virt. eigenvalues -- 0.14405 0.20697 0.28002 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33096 0.34112 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38822 0.41868 0.53025 0.53979 Alpha virt. eigenvalues -- 0.57306 0.57345 0.87999 0.88850 0.89369 Alpha virt. eigenvalues -- 0.93607 0.97945 0.98259 1.06962 1.07132 Alpha virt. eigenvalues -- 1.07489 1.09167 1.12121 1.14706 1.20029 Alpha virt. eigenvalues -- 1.26125 1.28940 1.29569 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34288 1.38376 1.40630 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45976 1.48849 1.61259 1.62731 1.67689 Alpha virt. eigenvalues -- 1.77718 1.95875 2.00077 2.28241 2.30838 Alpha virt. eigenvalues -- 2.75445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303869 0.407690 0.438306 0.438589 -0.044456 -0.049726 2 H 0.407690 0.468753 -0.042376 -0.042384 -0.002377 0.002275 3 C 0.438306 -0.042376 5.373403 -0.112892 0.387626 0.397064 4 C 0.438589 -0.042384 -0.112892 5.373379 0.003387 0.000554 5 H -0.044456 -0.002377 0.387626 0.003387 0.471752 -0.024080 6 H -0.049726 0.002275 0.397064 0.000554 -0.024080 0.474458 7 H -0.044476 -0.002379 0.003387 0.387628 -0.000062 -0.000042 8 H -0.049720 0.002274 0.000551 0.397086 -0.000042 0.001856 9 C -0.052725 0.000010 -0.055908 -0.055868 0.001086 -0.006391 10 H 0.000010 0.000004 0.000216 0.000217 -0.000016 0.000399 11 C -0.055867 0.000217 -0.018453 0.093105 0.000187 0.000461 12 C -0.055914 0.000216 0.093521 -0.018455 -0.010583 -0.021037 13 H 0.001085 -0.000016 0.000187 -0.010558 0.000000 -0.000011 14 H -0.006394 0.000398 0.000460 -0.021009 -0.000011 -0.000005 15 H 0.001086 -0.000016 -0.010583 0.000187 -0.000293 -0.000563 16 H -0.006392 0.000399 -0.021040 0.000461 -0.000563 0.000960 7 8 9 10 11 12 1 C -0.044476 -0.049720 -0.052725 0.000010 -0.055867 -0.055914 2 H -0.002379 0.002274 0.000010 0.000004 0.000217 0.000216 3 C 0.003387 0.000551 -0.055908 0.000216 -0.018453 0.093521 4 C 0.387628 0.397086 -0.055868 0.000217 0.093105 -0.018455 5 H -0.000062 -0.000042 0.001086 -0.000016 0.000187 -0.010583 6 H -0.000042 0.001856 -0.006391 0.000399 0.000461 -0.021037 7 H 0.471758 -0.024083 0.001085 -0.000016 -0.010559 0.000187 8 H -0.024083 0.474406 -0.006393 0.000398 -0.021007 0.000460 9 C 0.001085 -0.006393 5.303878 0.407689 0.438573 0.438313 10 H -0.000016 0.000398 0.407689 0.468752 -0.042383 -0.042374 11 C -0.010559 -0.021007 0.438573 -0.042383 5.373393 -0.112901 12 C 0.000187 0.000460 0.438313 -0.042374 -0.112901 5.373407 13 H -0.000294 -0.000563 -0.044474 -0.002379 0.387632 0.003387 14 H -0.000564 0.000958 -0.049734 0.002275 0.397090 0.000550 15 H 0.000000 -0.000011 -0.044456 -0.002377 0.003387 0.387627 16 H -0.000011 -0.000005 -0.049727 0.002275 0.000554 0.397065 13 14 15 16 1 C 0.001085 -0.006394 0.001086 -0.006392 2 H -0.000016 0.000398 -0.000016 0.000399 3 C 0.000187 0.000460 -0.010583 -0.021040 4 C -0.010558 -0.021009 0.000187 0.000461 5 H 0.000000 -0.000011 -0.000293 -0.000563 6 H -0.000011 -0.000005 -0.000563 0.000960 7 H -0.000294 -0.000564 0.000000 -0.000011 8 H -0.000563 0.000958 -0.000011 -0.000005 9 C -0.044474 -0.049734 -0.044456 -0.049727 10 H -0.002379 0.002275 -0.002377 0.002275 11 C 0.387632 0.397090 0.003387 0.000554 12 C 0.003387 0.000550 0.387627 0.397065 13 H 0.471748 -0.024079 -0.000062 -0.000042 14 H -0.024079 0.474409 -0.000042 0.001857 15 H -0.000062 -0.000042 0.471753 -0.024079 16 H -0.000042 0.001857 -0.024079 0.474460 Mulliken atomic charges: 1 1 C -0.224964 2 H 0.207312 3 C -0.433470 4 C -0.433428 5 H 0.218445 6 H 0.223828 7 H 0.218441 8 H 0.223835 9 C -0.224959 10 H 0.207311 11 C -0.433430 12 C -0.433469 13 H 0.218440 14 H 0.223839 15 H 0.218443 16 H 0.223827 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017653 2 H 0.000000 3 C 0.008803 4 C 0.008848 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.017647 10 H 0.000000 11 C 0.008848 12 C 0.008801 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3780 YY= -35.6418 ZZ= -36.8762 XY= -0.0020 XZ= 2.0230 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4127 YY= 3.3235 ZZ= 2.0891 XY= -0.0020 XZ= 2.0230 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0027 ZZZ= 0.0001 XYY= 0.0001 XXY= 0.0035 XXZ= 0.0001 XZZ= -0.0002 YZZ= -0.0021 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5386 YYYY= -308.2087 ZZZZ= -86.5042 XXXY= -0.0136 XXXZ= 13.2213 YYYX= -0.0049 YYYZ= 0.0021 ZZZX= 2.6495 ZZZY= 0.0002 XXYY= -111.4650 XXZZ= -73.4434 YYZZ= -68.8279 XXYZ= 0.0011 YYXZ= 4.0210 ZZXY= -0.0003 N-N= 2.317714501300D+02 E-N=-1.001883648611D+03 KE= 2.312267984283D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|21-Mar-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||HF Opt1 ChairTS||0,1|C,-1. 2600628093,1.1408460905,0.1175051663|H,-1.5080033994,1.9397967299,0.79 40127107|C,-1.1855550761,1.4291974987,-1.239624354|C,-1.4406217393,-0. 166491728,0.5514936759|H,-1.0815163585,2.4540638686,-1.5502865819|H,-0 .7024294102,0.7267269438,-1.893198002|H,-1.5316658645,-0.3581976617,1. 6063432651|H,-0.9727138991,-0.9639238457,0.0045112582|C,-3.2533261053, -0.2608227441,-1.4154377712|H,-3.0053719124,-1.0597258217,-2.091997551 6|C,-3.32799017,-0.5492371354,-0.0585045058|C,-3.07259945,1.0466801667 ,-1.8493206992|H,-3.4316147588,-1.5741868534,0.2521531341|H,-3.8110740 757,0.1531334304,0.5951858972|H,-2.9820614787,1.2385277197,-2.90417368 92|H,-3.5405288825,1.8439491717,-1.3021063026||Version=IA32W-G03RevE.0 1|State=1-A|HF=-231.6193224|RMSD=6.122e-009|RMSF=3.096e-005|Thermal=0. |Dipole=-0.0000186,-0.0000766,0.0000874|PG=C01 [X(C6H10)]||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 12:10:03 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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=1,46=1/3; 99//99; --------------- HF Opt1 ChairTS --------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\ch1508\Computational\Mod3\Part 1\ChairTSOptFreq1.chk Charge = 0 Multiplicity = 1 C,0,-1.2600628093,1.1408460905,0.1175051663 H,0,-1.5080033994,1.9397967299,0.7940127107 C,0,-1.1855550761,1.4291974987,-1.239624354 C,0,-1.4406217393,-0.166491728,0.5514936759 H,0,-1.0815163585,2.4540638686,-1.5502865819 H,0,-0.7024294102,0.7267269438,-1.893198002 H,0,-1.5316658645,-0.3581976617,1.6063432651 H,0,-0.9727138991,-0.9639238457,0.0045112582 C,0,-3.2533261053,-0.2608227441,-1.4154377712 H,0,-3.0053719124,-1.0597258217,-2.0919975516 C,0,-3.32799017,-0.5492371354,-0.0585045058 C,0,-3.07259945,1.0466801667,-1.8493206992 H,0,-3.4316147588,-1.5741868534,0.2521531341 H,0,-3.8110740757,0.1531334304,0.5951858972 H,0,-2.9820614787,1.2385277197,-2.9041736892 H,0,-3.5405288825,1.8439491717,-1.3021063026 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3894 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.8788 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6765 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.6763 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.7769 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.7767 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.6763 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.0196 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4565 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.392 calculate D2E/DX2 analytically ! ! R15 R(4,7) 1.076 calculate D2E/DX2 analytically ! ! R16 R(4,8) 1.0743 calculate D2E/DX2 analytically ! ! R17 R(4,9) 2.6765 calculate D2E/DX2 analytically ! ! R18 R(4,11) 2.0201 calculate D2E/DX2 analytically ! ! R19 R(4,13) 2.4567 calculate D2E/DX2 analytically ! ! R20 R(4,14) 2.3923 calculate D2E/DX2 analytically ! ! R21 R(5,12) 2.4565 calculate D2E/DX2 analytically ! ! R22 R(6,9) 2.7768 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.3921 calculate D2E/DX2 analytically ! ! R24 R(7,11) 2.4566 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.777 calculate D2E/DX2 analytically ! ! R26 R(8,11) 2.3923 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3894 calculate D2E/DX2 analytically ! ! R30 R(11,13) 1.076 calculate D2E/DX2 analytically ! ! R31 R(11,14) 1.0742 calculate D2E/DX2 analytically ! ! R32 R(12,15) 1.076 calculate D2E/DX2 analytically ! ! R33 R(12,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1925 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.1928 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.49 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 119.0048 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 118.8594 calculate D2E/DX2 analytically ! ! A6 A(5,3,6) 113.8104 calculate D2E/DX2 analytically ! ! A7 A(1,4,7) 119.0063 calculate D2E/DX2 analytically ! ! A8 A(1,4,8) 118.8727 calculate D2E/DX2 analytically ! ! A9 A(7,4,8) 113.8141 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1937 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.1928 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 120.4886 calculate D2E/DX2 analytically ! ! A13 A(9,11,13) 119.0079 calculate D2E/DX2 analytically ! ! A14 A(9,11,14) 118.8675 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 113.8167 calculate D2E/DX2 analytically ! ! A16 A(9,12,15) 119.0047 calculate D2E/DX2 analytically ! ! A17 A(9,12,16) 118.8601 calculate D2E/DX2 analytically ! ! A18 A(15,12,16) 113.8105 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 18.1209 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 164.4886 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,5) 177.7844 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,6) -35.8479 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,7) -18.0836 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -164.4861 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) -177.747 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) 35.8505 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,13) -18.0888 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,14) -164.4905 calculate D2E/DX2 analytically ! ! D11 D(12,9,11,13) -177.7518 calculate D2E/DX2 analytically ! ! D12 D(12,9,11,14) 35.8465 calculate D2E/DX2 analytically ! ! D13 D(10,9,12,15) 18.1226 calculate D2E/DX2 analytically ! ! D14 D(10,9,12,16) 164.4915 calculate D2E/DX2 analytically ! ! D15 D(11,9,12,15) 177.7858 calculate D2E/DX2 analytically ! ! D16 D(11,9,12,16) -35.8453 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 -1.260063 1.140846 0.117505 2 1 0 -1.508003 1.939797 0.794013 3 6 0 -1.185555 1.429197 -1.239624 4 6 0 -1.440622 -0.166492 0.551494 5 1 0 -1.081516 2.454064 -1.550287 6 1 0 -0.702429 0.726727 -1.893198 7 1 0 -1.531666 -0.358198 1.606343 8 1 0 -0.972714 -0.963924 0.004511 9 6 0 -3.253326 -0.260823 -1.415438 10 1 0 -3.005372 -1.059726 -2.091998 11 6 0 -3.327990 -0.549237 -0.058505 12 6 0 -3.072599 1.046680 -1.849321 13 1 0 -3.431615 -1.574187 0.252153 14 1 0 -3.811074 0.153133 0.595186 15 1 0 -2.982061 1.238528 -2.904174 16 1 0 -3.540529 1.843949 -1.302106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.389424 2.121406 0.000000 4 C 1.389273 2.121275 2.412341 0.000000 5 H 2.130246 2.437643 1.075958 3.378424 0.000000 6 H 2.127293 3.056401 1.074260 2.705418 1.801385 7 H 2.130150 2.437462 3.378477 1.075987 4.251560 8 H 2.127297 3.056377 2.705588 1.074256 3.756577 9 C 2.878835 3.573590 2.676333 2.676493 3.479303 10 H 3.573587 4.423607 3.198908 3.199118 4.042448 11 C 2.676506 3.199129 3.146311 2.020087 4.036320 12 C 2.676296 3.198879 2.019650 3.146275 2.456535 13 H 3.479249 4.042521 4.036149 2.456677 4.999856 14 H 2.776943 2.921615 3.447930 2.392303 4.165071 15 H 3.479276 4.042426 2.456525 4.036304 2.631085 16 H 2.776720 2.921312 2.392034 3.447799 2.545698 6 7 8 9 10 6 H 0.000000 7 H 3.756525 0.000000 8 H 2.555906 1.801443 0.000000 9 C 2.776794 3.479189 2.777013 0.000000 10 H 2.921383 4.042484 2.921682 1.075853 0.000000 11 C 3.447862 2.456623 2.392334 1.389254 2.121267 12 C 2.392071 4.036059 3.448005 1.389417 2.121405 13 H 4.164756 2.631020 2.545573 2.130158 2.437498 14 H 4.023026 2.545506 3.106928 2.127217 3.056328 15 H 2.545729 4.999794 4.165179 2.130251 2.437651 16 H 3.106829 4.164620 4.023068 2.127297 3.056411 11 12 13 14 15 11 C 0.000000 12 C 2.412302 0.000000 13 H 1.075996 3.378465 0.000000 14 H 1.074247 2.705436 1.801471 0.000000 15 H 3.378402 1.075973 4.251572 3.756442 0.000000 16 H 2.705376 1.074262 3.756493 2.555733 1.801400 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.412371 -0.000294 -0.277709 2 1 0 -1.803958 -0.000340 -1.279766 3 6 0 -0.976876 1.205997 0.256804 4 6 0 -0.976617 -1.206343 0.256746 5 1 0 -1.300951 2.125553 -0.198256 6 1 0 -0.823127 1.277675 1.317586 7 1 0 -1.299966 -2.126007 -0.198679 8 1 0 -0.822822 -1.278231 1.317503 9 6 0 1.412375 0.000260 0.277717 10 1 0 1.803956 0.000378 1.279777 11 6 0 0.977117 -1.205943 -0.256745 12 6 0 0.976376 1.206359 -0.256804 13 1 0 1.300886 -2.125506 0.198606 14 1 0 0.823319 -1.277769 -1.317496 15 1 0 1.300087 2.126065 0.198244 16 1 0 0.822555 1.277964 -1.317582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906850 4.0349590 2.4721812 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 231.7714501300 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: \\icfs16.cc.ic.ac.uk\ch1508\Computational\Mod3\Part 1\ChairTSOptFreq1.chk 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322401 A.U. after 1 cycles Convg = 0.8709D-09 -V/T = 2.0017 S**2 = 0.0000 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. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 9.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 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. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.75D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 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 -11.16972 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10057 -1.03221 -0.95527 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74766 -0.65470 -0.63080 -0.60683 Alpha occ. eigenvalues -- -0.57217 -0.52887 -0.50793 -0.50761 -0.50294 Alpha occ. eigenvalues -- -0.47899 -0.33726 -0.28096 Alpha virt. eigenvalues -- 0.14405 0.20697 0.28002 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33096 0.34112 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38822 0.41868 0.53025 0.53979 Alpha virt. eigenvalues -- 0.57306 0.57345 0.87999 0.88850 0.89369 Alpha virt. eigenvalues -- 0.93607 0.97945 0.98259 1.06962 1.07132 Alpha virt. eigenvalues -- 1.07489 1.09167 1.12121 1.14706 1.20029 Alpha virt. eigenvalues -- 1.26125 1.28940 1.29569 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34288 1.38376 1.40630 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45976 1.48849 1.61259 1.62731 1.67689 Alpha virt. eigenvalues -- 1.77718 1.95875 2.00077 2.28241 2.30838 Alpha virt. eigenvalues -- 2.75445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303869 0.407690 0.438306 0.438589 -0.044456 -0.049726 2 H 0.407690 0.468753 -0.042376 -0.042384 -0.002377 0.002275 3 C 0.438306 -0.042376 5.373403 -0.112892 0.387626 0.397064 4 C 0.438589 -0.042384 -0.112892 5.373379 0.003387 0.000554 5 H -0.044456 -0.002377 0.387626 0.003387 0.471752 -0.024080 6 H -0.049726 0.002275 0.397064 0.000554 -0.024080 0.474458 7 H -0.044476 -0.002379 0.003387 0.387628 -0.000062 -0.000042 8 H -0.049720 0.002274 0.000551 0.397086 -0.000042 0.001856 9 C -0.052725 0.000010 -0.055908 -0.055868 0.001086 -0.006391 10 H 0.000010 0.000004 0.000216 0.000217 -0.000016 0.000399 11 C -0.055867 0.000217 -0.018453 0.093105 0.000187 0.000461 12 C -0.055914 0.000216 0.093521 -0.018455 -0.010583 -0.021037 13 H 0.001085 -0.000016 0.000187 -0.010558 0.000000 -0.000011 14 H -0.006394 0.000398 0.000460 -0.021009 -0.000011 -0.000005 15 H 0.001086 -0.000016 -0.010583 0.000187 -0.000293 -0.000563 16 H -0.006392 0.000399 -0.021040 0.000461 -0.000563 0.000960 7 8 9 10 11 12 1 C -0.044476 -0.049720 -0.052725 0.000010 -0.055867 -0.055914 2 H -0.002379 0.002274 0.000010 0.000004 0.000217 0.000216 3 C 0.003387 0.000551 -0.055908 0.000216 -0.018453 0.093521 4 C 0.387628 0.397086 -0.055868 0.000217 0.093105 -0.018455 5 H -0.000062 -0.000042 0.001086 -0.000016 0.000187 -0.010583 6 H -0.000042 0.001856 -0.006391 0.000399 0.000461 -0.021037 7 H 0.471758 -0.024083 0.001085 -0.000016 -0.010559 0.000187 8 H -0.024083 0.474406 -0.006393 0.000398 -0.021007 0.000460 9 C 0.001085 -0.006393 5.303878 0.407689 0.438573 0.438313 10 H -0.000016 0.000398 0.407689 0.468752 -0.042383 -0.042374 11 C -0.010559 -0.021007 0.438573 -0.042383 5.373393 -0.112901 12 C 0.000187 0.000460 0.438313 -0.042374 -0.112901 5.373406 13 H -0.000294 -0.000563 -0.044474 -0.002379 0.387632 0.003387 14 H -0.000564 0.000958 -0.049734 0.002275 0.397090 0.000550 15 H 0.000000 -0.000011 -0.044456 -0.002377 0.003387 0.387627 16 H -0.000011 -0.000005 -0.049727 0.002275 0.000554 0.397065 13 14 15 16 1 C 0.001085 -0.006394 0.001086 -0.006392 2 H -0.000016 0.000398 -0.000016 0.000399 3 C 0.000187 0.000460 -0.010583 -0.021040 4 C -0.010558 -0.021009 0.000187 0.000461 5 H 0.000000 -0.000011 -0.000293 -0.000563 6 H -0.000011 -0.000005 -0.000563 0.000960 7 H -0.000294 -0.000564 0.000000 -0.000011 8 H -0.000563 0.000958 -0.000011 -0.000005 9 C -0.044474 -0.049734 -0.044456 -0.049727 10 H -0.002379 0.002275 -0.002377 0.002275 11 C 0.387632 0.397090 0.003387 0.000554 12 C 0.003387 0.000550 0.387627 0.397065 13 H 0.471748 -0.024079 -0.000062 -0.000042 14 H -0.024079 0.474409 -0.000042 0.001857 15 H -0.000062 -0.000042 0.471753 -0.024079 16 H -0.000042 0.001857 -0.024079 0.474460 Mulliken atomic charges: 1 1 C -0.224964 2 H 0.207312 3 C -0.433470 4 C -0.433428 5 H 0.218445 6 H 0.223828 7 H 0.218441 8 H 0.223835 9 C -0.224959 10 H 0.207311 11 C -0.433430 12 C -0.433469 13 H 0.218440 14 H 0.223839 15 H 0.218443 16 H 0.223827 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017653 2 H 0.000000 3 C 0.008803 4 C 0.008848 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.017647 10 H 0.000000 11 C 0.008848 12 C 0.008801 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212755 2 H 0.027483 3 C 0.084346 4 C 0.084289 5 H 0.018035 6 H -0.009773 7 H 0.018102 8 H -0.009725 9 C -0.212759 10 H 0.027485 11 C 0.084306 12 C 0.084325 13 H 0.018107 14 H -0.009728 15 H 0.018037 16 H -0.009774 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185272 2 H 0.000000 3 C 0.092607 4 C 0.092666 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.185274 10 H 0.000000 11 C 0.092685 12 C 0.092587 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3780 YY= -35.6418 ZZ= -36.8762 XY= -0.0020 XZ= 2.0230 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4127 YY= 3.3235 ZZ= 2.0891 XY= -0.0020 XZ= 2.0230 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0027 ZZZ= 0.0001 XYY= 0.0001 XXY= 0.0035 XXZ= 0.0001 XZZ= -0.0002 YZZ= -0.0021 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5386 YYYY= -308.2087 ZZZZ= -86.5042 XXXY= -0.0136 XXXZ= 13.2213 YYYX= -0.0049 YYYZ= 0.0021 ZZZX= 2.6495 ZZZY= 0.0002 XXYY= -111.4650 XXZZ= -73.4434 YYZZ= -68.8279 XXYZ= 0.0011 YYXZ= 4.0210 ZZXY= -0.0003 N-N= 2.317714501300D+02 E-N=-1.001883648551D+03 KE= 2.312267984101D+02 Exact polarizability: 64.161 -0.002 70.927 5.811 0.001 49.767 Approx polarizability: 63.879 -0.002 69.172 7.403 0.001 45.884 Full mass-weighted force constant matrix: Low frequencies --- -817.8649 -2.7692 -2.1740 -0.0007 0.0002 0.0003 Low frequencies --- 4.8057 209.6195 396.3115 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0667746 2.5603364 0.4527954 Diagonal vibrational hyperpolarizability: -0.0026646 0.0585444 0.0000221 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8649 209.6194 396.3115 Red. masses -- 9.8904 2.2185 6.7690 Frc consts -- 3.8979 0.0574 0.6264 IR Inten -- 5.8945 1.5788 0.0000 Raman Activ -- 0.0005 0.0000 16.8564 Depolar (P) -- 0.2765 0.6867 0.3868 Depolar (U) -- 0.4332 0.8143 0.5579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 5 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 6 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 13 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 14 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.24 -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 -- 419.3422 422.0943 497.1062 Red. masses -- 4.3751 1.9982 1.8036 Frc consts -- 0.4533 0.2098 0.2626 IR Inten -- 0.0014 6.3573 0.0000 Raman Activ -- 17.1889 0.0029 3.8750 Depolar (P) -- 0.7500 0.7498 0.5411 Depolar (U) -- 0.8571 0.8570 0.7022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 -0.01 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 -0.19 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 6 0.20 0.17 -0.04 0.04 -0.05 -0.06 0.00 0.09 0.06 5 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 6 1 -0.25 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 1 0.16 0.14 0.04 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 0.26 0.22 -0.05 0.18 -0.24 -0.09 0.02 0.36 0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 -0.01 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.04 0.05 -0.06 0.00 0.09 -0.06 12 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 13 1 0.16 -0.14 0.04 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 14 1 0.26 -0.22 -0.05 0.18 0.24 -0.09 -0.02 0.36 -0.08 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 -- 528.1393 574.9376 876.2327 Red. masses -- 1.5772 2.6369 1.6035 Frc consts -- 0.2592 0.5135 0.7254 IR Inten -- 1.2965 0.0000 172.3598 Raman Activ -- 0.0000 36.2862 0.0052 Depolar (P) -- 0.6244 0.7496 0.7222 Depolar (U) -- 0.7688 0.8569 0.8387 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.34 0.00 0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 5 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.37 -0.03 0.12 6 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.37 0.03 0.12 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.15 0.03 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.01 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.32 0.00 0.17 11 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 13 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.35 -0.03 0.11 14 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.35 0.03 0.11 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 -- 876.7137 905.3912 909.6640 Red. masses -- 1.3916 1.1817 1.1450 Frc consts -- 0.6302 0.5708 0.5582 IR Inten -- 0.0916 30.2386 0.0003 Raman Activ -- 9.7317 0.0000 0.7412 Depolar (P) -- 0.7217 0.6991 0.7500 Depolar (U) -- 0.8384 0.8229 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.03 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 4 6 0.01 0.03 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 5 1 0.30 -0.02 -0.15 -0.42 -0.02 0.17 -0.21 0.11 0.26 6 1 -0.13 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 7 1 0.30 0.02 -0.15 0.42 -0.02 -0.17 0.21 0.11 -0.25 8 1 -0.13 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 9 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 12 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 13 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 14 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 15 1 -0.32 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.26 16 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1917 1087.0135 1097.0374 Red. masses -- 1.2974 1.9479 1.2734 Frc consts -- 0.7941 1.3561 0.9029 IR Inten -- 3.4614 0.0000 38.2757 Raman Activ -- 0.0001 36.6348 0.0000 Depolar (P) -- 0.2621 0.1282 0.3018 Depolar (U) -- 0.4153 0.2273 0.4636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 5 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 6 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 7 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 8 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 13 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 14 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 15 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4681 1135.2437 1137.5232 Red. masses -- 1.0523 1.7030 1.0261 Frc consts -- 0.7604 1.2931 0.7823 IR Inten -- 0.0000 4.3205 2.7797 Raman Activ -- 3.5678 0.0000 0.0000 Depolar (P) -- 0.7500 0.7487 0.6746 Depolar (U) -- 0.8571 0.8563 0.8057 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 4 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 5 1 -0.26 -0.16 -0.10 0.31 0.27 0.10 0.24 0.12 0.06 6 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 7 1 0.26 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 8 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 13 1 0.26 0.16 0.10 0.31 0.27 0.10 0.24 0.12 0.06 14 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 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 -- 1165.0073 1222.1405 1247.5710 Red. masses -- 1.2571 1.1711 1.2330 Frc consts -- 1.0053 1.0306 1.1307 IR Inten -- 0.0000 0.0000 0.0002 Raman Activ -- 21.0315 12.7262 7.7019 Depolar (P) -- 0.6663 0.0872 0.7500 Depolar (U) -- 0.7998 0.1603 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 -0.03 0.06 0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 5 1 0.40 0.20 0.00 0.04 0.02 0.01 0.34 0.07 -0.09 6 1 0.16 0.01 -0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 7 1 0.40 -0.20 0.00 0.03 -0.02 0.01 -0.34 0.06 0.09 8 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 9 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 13 1 -0.40 -0.20 0.00 -0.03 -0.02 -0.01 -0.34 -0.06 0.09 14 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 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 -- 1267.3638 1367.7370 1391.5115 Red. masses -- 1.3421 1.4595 1.8711 Frc consts -- 1.2701 1.6087 2.1346 IR Inten -- 6.1927 2.9478 0.0001 Raman Activ -- 0.0002 0.0002 23.9130 Depolar (P) -- 0.7486 0.4778 0.2113 Depolar (U) -- 0.8562 0.6466 0.3488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 5 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 6 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 13 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 14 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 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 0.06 0.20 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.7445 1414.3897 1575.1176 Red. masses -- 1.3664 1.9610 1.4009 Frc consts -- 1.6045 2.3113 2.0478 IR Inten -- 0.0010 1.1683 4.8966 Raman Activ -- 26.0796 0.0231 0.0000 Depolar (P) -- 0.7500 0.7495 0.1315 Depolar (U) -- 0.8571 0.8568 0.2325 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 -0.02 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 4 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 5 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 6 1 0.08 0.21 0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 7 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 -0.07 0.19 -0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.02 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 12 6 0.03 -0.05 0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 13 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 14 1 -0.07 -0.19 -0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 15 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 0.08 -0.21 0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9118 1677.6506 1679.4143 Red. masses -- 1.2445 1.4314 1.2229 Frc consts -- 1.8910 2.3736 2.0322 IR Inten -- 0.0000 0.2005 11.5403 Raman Activ -- 18.2836 0.0061 0.0002 Depolar (P) -- 0.7500 0.7489 0.7486 Depolar (U) -- 0.8571 0.8564 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 4 6 0.00 0.00 0.02 0.01 0.07 -0.02 -0.01 0.06 -0.03 5 1 0.07 0.19 0.29 0.01 -0.08 -0.30 0.07 0.15 0.32 6 1 -0.08 0.26 -0.02 0.11 -0.35 0.03 -0.07 0.33 -0.05 7 1 -0.07 0.19 -0.29 -0.01 -0.08 0.28 0.07 -0.15 0.32 8 1 0.08 0.26 0.02 -0.10 -0.33 -0.03 -0.07 -0.33 -0.05 9 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 0.07 0.02 -0.01 -0.06 -0.03 12 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 13 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.28 0.07 0.15 0.32 14 1 0.08 -0.26 0.02 0.11 -0.33 0.03 -0.07 0.32 -0.05 15 1 0.07 -0.19 0.29 -0.01 -0.08 0.30 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 -0.11 -0.35 -0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6686 1731.7758 3299.2267 Red. masses -- 1.2184 2.5132 1.0604 Frc consts -- 2.0277 4.4409 6.8004 IR Inten -- 0.0002 0.0000 18.7977 Raman Activ -- 18.7547 3.2873 0.7551 Depolar (P) -- 0.7470 0.7500 0.7448 Depolar (U) -- 0.8552 0.8571 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.26 3 6 0.01 0.05 0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 4 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 0.01 0.03 -0.01 5 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 -0.09 0.28 -0.14 6 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.04 0.01 0.21 7 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.12 -0.36 -0.18 8 1 0.07 0.33 0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.29 9 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.12 -0.03 0.01 -0.03 -0.01 12 6 -0.01 0.05 -0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 13 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.12 0.36 -0.19 14 1 -0.08 0.33 -0.05 -0.04 0.32 -0.06 0.05 0.01 0.29 15 1 0.06 -0.15 0.32 -0.03 0.02 -0.22 -0.10 -0.28 -0.14 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.04 -0.01 0.22 34 35 36 A A A Frequencies -- 3299.7028 3304.0287 3306.0572 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8395 6.8074 IR Inten -- 0.3020 0.0266 42.0808 Raman Activ -- 47.8164 148.7787 0.0860 Depolar (P) -- 0.7499 0.2685 0.2691 Depolar (U) -- 0.8571 0.4234 0.4241 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.01 0.00 -0.03 0.14 0.00 0.36 0.00 0.00 0.01 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 5 1 0.12 -0.35 0.19 -0.10 0.29 -0.15 -0.11 0.32 -0.17 6 1 -0.06 -0.01 -0.35 0.04 0.01 0.22 0.06 0.02 0.34 7 1 -0.09 -0.28 -0.15 -0.10 -0.30 -0.16 0.11 0.30 0.16 8 1 0.05 -0.01 0.29 0.04 -0.01 0.24 -0.05 0.01 -0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 -0.03 -0.14 0.00 -0.36 0.00 0.00 -0.01 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 13 1 -0.09 0.28 -0.15 0.10 -0.30 0.16 -0.11 0.30 -0.16 14 1 0.05 0.01 0.29 -0.04 -0.01 -0.24 0.05 0.01 0.33 15 1 0.12 0.36 0.19 0.10 0.28 0.15 0.11 0.31 0.16 16 1 -0.06 0.02 -0.35 -0.04 0.01 -0.22 -0.06 0.02 -0.34 37 38 39 A A A Frequencies -- 3316.8450 3319.4241 3372.4526 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0348 7.4691 IR Inten -- 26.5124 0.0000 6.3099 Raman Activ -- 0.0002 320.0029 0.0032 Depolar (P) -- 0.2484 0.1416 0.7248 Depolar (U) -- 0.3980 0.2481 0.8404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 5 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 6 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.36 7 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 13 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 14 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.36 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.0852 3378.4353 3382.9546 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4937 7.4887 7.4994 IR Inten -- 0.0008 0.0012 43.2562 Raman Activ -- 125.0193 93.4732 0.0040 Depolar (P) -- 0.6421 0.7493 0.6546 Depolar (U) -- 0.7821 0.8567 0.7912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 4 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 5 1 0.09 -0.27 0.13 -0.10 0.30 -0.14 -0.09 0.27 -0.13 6 1 0.05 0.03 0.32 -0.06 -0.03 -0.39 -0.06 -0.03 -0.37 7 1 0.10 0.30 0.15 0.09 0.26 0.12 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.37 0.05 -0.02 0.35 -0.06 0.03 -0.36 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.05 0.01 -0.02 0.04 12 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 13 1 -0.09 0.26 -0.13 0.10 -0.30 0.14 -0.09 0.27 -0.13 14 1 -0.05 -0.03 -0.32 0.06 0.03 0.40 -0.06 -0.03 -0.36 15 1 -0.10 -0.31 -0.15 -0.09 -0.26 -0.12 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.37 -0.05 0.02 -0.35 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.13113 447.27622 730.01979 X 0.99990 -0.00013 0.01380 Y 0.00013 1.00000 0.00000 Z -0.01380 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19365 0.11865 Rotational constants (GHZ): 4.59069 4.03496 2.47218 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.6 (Joules/Mol) 95.77308 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.60 570.20 603.34 607.30 715.22 (Kelvin) 759.87 827.21 1260.70 1261.39 1302.65 1308.80 1466.39 1563.97 1578.39 1593.40 1633.36 1636.64 1676.18 1758.39 1794.97 1823.45 1967.87 2002.07 2031.18 2034.99 2266.24 2310.55 2413.76 2416.30 2418.10 2491.64 4746.85 4747.53 4753.75 4756.67 4772.19 4775.91 4852.20 4860.31 4860.81 4867.31 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.846 73.259 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.885 7.776 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.976 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811467D-57 -57.090729 -131.456262 Total V=0 0.129225D+14 13.111347 30.189991 Vib (Bot) 0.216473D-69 -69.664597 -160.408662 Vib (Bot) 1 0.947653D+00 -0.023350 -0.053766 Vib (Bot) 2 0.450949D+00 -0.345873 -0.796401 Vib (Bot) 3 0.418936D+00 -0.377852 -0.870037 Vib (Bot) 4 0.415329D+00 -0.381608 -0.878684 Vib (Bot) 5 0.331468D+00 -0.479558 -1.104224 Vib (Bot) 6 0.303340D+00 -0.518070 -1.192900 Vib (Bot) 7 0.266384D+00 -0.574492 -1.322817 Vib (V=0) 0.344730D+01 0.537479 1.237591 Vib (V=0) 1 0.157147D+01 0.196306 0.452011 Vib (V=0) 2 0.117332D+01 0.069415 0.159834 Vib (V=0) 3 0.115231D+01 0.061569 0.141768 Vib (V=0) 4 0.115000D+01 0.060697 0.139761 Vib (V=0) 5 0.109989D+01 0.041350 0.095212 Vib (V=0) 6 0.108482D+01 0.035358 0.081415 Vib (V=0) 7 0.106653D+01 0.027975 0.064414 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128254D+06 5.108070 11.761767 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009793 -0.000032759 -0.000019006 2 1 0.000004583 -0.000000573 -0.000003786 3 6 -0.000016858 -0.000035155 0.000046198 4 6 0.000092716 0.000082410 0.000041644 5 1 0.000000839 0.000032497 -0.000000967 6 1 -0.000013812 0.000001084 -0.000006483 7 1 0.000010072 0.000003199 0.000010620 8 1 -0.000036954 -0.000000415 -0.000012590 9 6 0.000014294 0.000017940 0.000015358 10 1 -0.000006051 0.000005064 -0.000001409 11 6 -0.000087429 -0.000042120 -0.000081687 12 6 0.000008466 -0.000031609 0.000023258 13 1 -0.000007287 -0.000001025 -0.000003679 14 1 0.000033106 0.000004509 0.000016366 15 1 0.000001958 -0.000004238 -0.000021780 16 1 0.000012150 0.000001191 -0.000002055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092716 RMS 0.000030961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049012 RMS 0.000015168 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 --- -0.04727 0.00864 0.01065 0.01343 0.01374 Eigenvalues --- 0.01665 0.02139 0.02441 0.02623 0.03175 Eigenvalues --- 0.03312 0.03570 0.04086 0.04276 0.04645 Eigenvalues --- 0.04717 0.08260 0.09007 0.11807 0.12432 Eigenvalues --- 0.12505 0.12600 0.13007 0.13478 0.15930 Eigenvalues --- 0.16005 0.18259 0.19585 0.31864 0.35359 Eigenvalues --- 0.35763 0.36302 0.36314 0.37515 0.38642 Eigenvalues --- 0.38987 0.39278 0.39700 0.40192 0.48177 Eigenvalues --- 0.48812 0.512761000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00000 -0.13961 0.13950 0.00002 -0.13735 R6 R7 R8 R9 R10 1 0.13735 0.05207 -0.05200 -0.01565 -0.01129 R11 R12 R13 R14 R15 1 0.13736 0.37808 0.19664 0.09509 0.01564 R16 R17 R18 R19 R20 1 0.01128 -0.13734 -0.37803 -0.19666 -0.09509 R21 R22 R23 R24 R25 1 0.19666 -0.05200 0.09510 -0.19665 0.05208 R26 R27 R28 R29 R30 1 -0.09510 0.00000 0.13949 -0.13960 0.01564 R31 R32 R33 A1 A2 1 0.01128 -0.01565 -0.01129 0.02055 -0.02054 A3 A4 A5 A6 A7 1 -0.00001 0.06354 0.06785 0.01767 -0.06347 A8 A9 A10 A11 A12 1 -0.06779 -0.01763 -0.02054 0.02055 -0.00001 A13 A14 A15 A16 A17 1 -0.06347 -0.06779 -0.01764 0.06354 0.06785 A18 D1 D2 D3 D4 1 0.01767 -0.16214 0.11627 -0.16624 0.11218 D5 D6 D7 D8 D9 1 -0.16212 0.11635 -0.16619 0.11228 -0.16213 D10 D11 D12 D13 D14 1 0.11633 -0.16619 0.11227 -0.16215 0.11627 D15 D16 1 -0.16625 0.11217 Angle between quadratic step and forces= 69.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027717 RMS(Int)= 0.00000007 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 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62563 -0.00003 0.00000 -0.00029 -0.00029 2.62534 R3 2.62535 -0.00005 0.00000 -0.00001 -0.00001 2.62534 R4 5.44021 0.00000 0.00000 0.00033 0.00033 5.44054 R5 5.05786 0.00001 0.00000 0.00048 0.00048 5.05834 R6 5.05747 0.00000 0.00000 0.00088 0.00088 5.05834 R7 5.24766 -0.00001 0.00000 -0.00013 -0.00013 5.24753 R8 5.24724 0.00000 0.00000 0.00029 0.00029 5.24753 R9 2.03327 0.00003 0.00000 0.00006 0.00006 2.03333 R10 2.03006 0.00001 0.00000 -0.00004 -0.00004 2.03002 R11 5.05754 -0.00001 0.00000 0.00081 0.00081 5.05834 R12 3.81659 0.00000 0.00000 0.00148 0.00148 3.81806 R13 4.64216 0.00001 0.00000 0.00115 0.00115 4.64331 R14 4.52029 -0.00002 0.00000 0.00041 0.00041 4.52070 R15 2.03332 -0.00001 0.00000 0.00001 0.00001 2.03333 R16 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R17 5.05784 0.00002 0.00000 0.00050 0.00050 5.05834 R18 3.81741 0.00004 0.00000 0.00065 0.00065 3.81806 R19 4.64245 0.00003 0.00000 0.00086 0.00086 4.64331 R20 4.52080 -0.00002 0.00000 -0.00010 -0.00010 4.52070 R21 4.64218 0.00001 0.00000 0.00113 0.00113 4.64331 R22 5.24738 0.00000 0.00000 0.00015 0.00015 5.24753 R23 4.52036 -0.00002 0.00000 0.00034 0.00034 4.52070 R24 4.64234 0.00003 0.00000 0.00096 0.00096 4.64331 R25 5.24779 -0.00001 0.00000 -0.00026 -0.00026 5.24753 R26 4.52086 -0.00002 0.00000 -0.00016 -0.00016 4.52070 R27 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R28 2.62531 -0.00003 0.00000 0.00003 0.00003 2.62534 R29 2.62562 -0.00002 0.00000 -0.00028 -0.00028 2.62534 R30 2.03334 -0.00002 0.00000 -0.00001 -0.00001 2.03333 R31 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R32 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R33 2.03006 0.00000 0.00000 -0.00004 -0.00004 2.03002 A1 2.06285 -0.00001 0.00000 -0.00002 -0.00002 2.06283 A2 2.06285 0.00000 0.00000 -0.00003 -0.00003 2.06283 A3 2.10295 0.00001 0.00000 0.00020 0.00020 2.10314 A4 2.07703 -0.00001 0.00000 0.00005 0.00005 2.07707 A5 2.07449 0.00001 0.00000 0.00026 0.00026 2.07474 A6 1.98637 0.00000 0.00000 0.00015 0.00015 1.98651 A7 2.07705 0.00001 0.00000 0.00002 0.00002 2.07707 A8 2.07472 0.00001 0.00000 0.00002 0.00002 2.07474 A9 1.98643 0.00000 0.00000 0.00008 0.00008 1.98651 A10 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A11 2.06285 -0.00001 0.00000 -0.00003 -0.00003 2.06283 A12 2.10292 0.00001 0.00000 0.00022 0.00022 2.10314 A13 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A14 2.07463 0.00002 0.00000 0.00012 0.00012 2.07474 A15 1.98648 -0.00001 0.00000 0.00004 0.00004 1.98651 A16 2.07702 -0.00001 0.00000 0.00005 0.00005 2.07707 A17 2.07450 0.00001 0.00000 0.00024 0.00024 2.07474 A18 1.98637 0.00000 0.00000 0.00014 0.00014 1.98651 D1 0.31627 -0.00001 0.00000 -0.00071 -0.00071 0.31556 D2 2.87087 0.00000 0.00000 0.00017 0.00017 2.87103 D3 3.10292 -0.00001 0.00000 -0.00024 -0.00024 3.10268 D4 -0.62566 -0.00001 0.00000 0.00063 0.00063 -0.62503 D5 -0.31562 0.00001 0.00000 0.00005 0.00005 -0.31556 D6 -2.87082 -0.00001 0.00000 -0.00021 -0.00021 -2.87103 D7 -3.10227 0.00001 0.00000 -0.00041 -0.00041 -3.10268 D8 0.62571 -0.00001 0.00000 -0.00068 -0.00068 0.62503 D9 -0.31571 0.00001 0.00000 0.00014 0.00014 -0.31556 D10 -2.87090 -0.00001 0.00000 -0.00013 -0.00013 -2.87103 D11 -3.10236 0.00002 0.00000 -0.00033 -0.00033 -3.10268 D12 0.62564 -0.00001 0.00000 -0.00061 -0.00061 0.62503 D13 0.31630 -0.00001 0.00000 -0.00073 -0.00073 0.31556 D14 2.87092 0.00000 0.00000 0.00012 0.00012 2.87103 D15 3.10295 -0.00001 0.00000 -0.00026 -0.00026 3.10268 D16 -0.62562 -0.00001 0.00000 0.00059 0.00059 -0.62503 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000665 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-7.674599D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8788 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6765 -DE/DX = 0.0 ! ! R6 R(1,12) 2.6763 -DE/DX = 0.0 ! ! R7 R(1,14) 2.7769 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7767 -DE/DX = 0.0 ! ! R9 R(3,5) 1.076 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0743 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6763 -DE/DX = 0.0 ! ! R12 R(3,12) 2.0196 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4565 -DE/DX = 0.0 ! ! R14 R(3,16) 2.392 -DE/DX = 0.0 ! ! R15 R(4,7) 1.076 -DE/DX = 0.0 ! ! R16 R(4,8) 1.0743 -DE/DX = 0.0 ! ! R17 R(4,9) 2.6765 -DE/DX = 0.0 ! ! R18 R(4,11) 2.0201 -DE/DX = 0.0 ! ! R19 R(4,13) 2.4567 -DE/DX = 0.0 ! ! R20 R(4,14) 2.3923 -DE/DX = 0.0 ! ! R21 R(5,12) 2.4565 -DE/DX = 0.0 ! ! R22 R(6,9) 2.7768 -DE/DX = 0.0 ! ! R23 R(6,12) 2.3921 -DE/DX = 0.0 ! ! R24 R(7,11) 2.4566 -DE/DX = 0.0 ! ! R25 R(8,9) 2.777 -DE/DX = 0.0 ! ! R26 R(8,11) 2.3923 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3894 -DE/DX = 0.0 ! ! R30 R(11,13) 1.076 -DE/DX = 0.0 ! ! R31 R(11,14) 1.0742 -DE/DX = 0.0 ! ! R32 R(12,15) 1.076 -DE/DX = 0.0 ! ! R33 R(12,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1925 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1928 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.49 -DE/DX = 0.0 ! ! A4 A(1,3,5) 119.0048 -DE/DX = 0.0 ! ! A5 A(1,3,6) 118.8594 -DE/DX = 0.0 ! ! A6 A(5,3,6) 113.8104 -DE/DX = 0.0 ! ! A7 A(1,4,7) 119.0063 -DE/DX = 0.0 ! ! A8 A(1,4,8) 118.8727 -DE/DX = 0.0 ! ! A9 A(7,4,8) 113.8141 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1937 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.1928 -DE/DX = 0.0 ! ! A12 A(11,9,12) 120.4886 -DE/DX = 0.0 ! ! A13 A(9,11,13) 119.0079 -DE/DX = 0.0 ! ! A14 A(9,11,14) 118.8675 -DE/DX = 0.0 ! ! A15 A(13,11,14) 113.8167 -DE/DX = 0.0 ! ! A16 A(9,12,15) 119.0047 -DE/DX = 0.0 ! ! A17 A(9,12,16) 118.8601 -DE/DX = 0.0 ! ! A18 A(15,12,16) 113.8105 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 18.1209 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 164.4886 -DE/DX = 0.0 ! ! D3 D(4,1,3,5) 177.7844 -DE/DX = 0.0 ! ! D4 D(4,1,3,6) -35.8479 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) -18.0836 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -164.4861 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) -177.747 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) 35.8505 -DE/DX = 0.0 ! ! D9 D(10,9,11,13) -18.0888 -DE/DX = 0.0 ! ! D10 D(10,9,11,14) -164.4905 -DE/DX = 0.0 ! ! D11 D(12,9,11,13) -177.7518 -DE/DX = 0.0 ! ! D12 D(12,9,11,14) 35.8465 -DE/DX = 0.0 ! ! D13 D(10,9,12,15) 18.1226 -DE/DX = 0.0 ! ! D14 D(10,9,12,16) 164.4915 -DE/DX = 0.0 ! ! D15 D(11,9,12,15) 177.7858 -DE/DX = 0.0 ! ! D16 D(11,9,12,16) -35.8453 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|21-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||HF Opt1 ChairTS||0,1|C ,-1.2600628093,1.1408460905,0.1175051663|H,-1.5080033994,1.9397967299, 0.7940127107|C,-1.1855550761,1.4291974987,-1.239624354|C,-1.4406217393 ,-0.166491728,0.5514936759|H,-1.0815163585,2.4540638686,-1.5502865819| H,-0.7024294102,0.7267269438,-1.893198002|H,-1.5316658645,-0.358197661 7,1.6063432651|H,-0.9727138991,-0.9639238457,0.0045112582|C,-3.2533261 053,-0.2608227441,-1.4154377712|H,-3.0053719124,-1.0597258217,-2.09199 75516|C,-3.32799017,-0.5492371354,-0.0585045058|C,-3.07259945,1.046680 1667,-1.8493206992|H,-3.4316147588,-1.5741868534,0.2521531341|H,-3.811 0740757,0.1531334304,0.5951858972|H,-2.9820614787,1.2385277197,-2.9041 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KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 12:10:20 2011.