Entering Link 1 = C:\G03W\l1.exe PID= 3616. 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 17-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Optimisation of Chair and boat structures\Allyl fragment\Partb_Berny_TS_OPTIM ISATION_HF_3_21_G.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.90683 3.51512 0.95463 C -6.27596 3.58053 0.73415 C -7.15164 4.36194 1.47605 H -8.20281 4.37729 1.26515 H -6.8004 4.97523 2.2848 H -6.68545 2.98682 -0.06391 H -4.44208 4.08554 1.73696 H -4.27289 2.89467 0.35218 C -5.36621 1.63598 1.81916 C -6.16022 2.44859 2.61706 C -7.53202 2.59707 2.46237 H -8.1009 3.23847 3.10632 H -8.06438 2.07232 1.69114 H -5.68127 2.99948 3.40712 H -5.789 1.06265 1.01545 H -4.30915 1.55597 1.98038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0723 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.1189 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3393 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.623 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.607 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.2908 calculate D2E/DX2 analytically ! ! R9 R(2,3) 1.3885 calculate D2E/DX2 analytically ! ! R10 R(2,6) 1.0757 calculate D2E/DX2 analytically ! ! R11 R(2,9) 2.4054 calculate D2E/DX2 analytically ! ! R12 R(2,10) 2.2 calculate D2E/DX2 analytically ! ! R13 R(2,11) 2.3519 calculate D2E/DX2 analytically ! ! R14 R(2,13) 2.5276 calculate D2E/DX2 analytically ! ! R15 R(2,15) 2.5799 calculate D2E/DX2 analytically ! ! R16 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R18 R(3,10) 2.4384 calculate D2E/DX2 analytically ! ! R19 R(3,11) 2.0572 calculate D2E/DX2 analytically ! ! R20 R(3,12) 2.1957 calculate D2E/DX2 analytically ! ! R21 R(3,13) 2.4742 calculate D2E/DX2 analytically ! ! R22 R(4,11) 2.2478 calculate D2E/DX2 analytically ! ! R23 R(5,10) 2.6276 calculate D2E/DX2 analytically ! ! R24 R(5,11) 2.4945 calculate D2E/DX2 analytically ! ! R25 R(6,9) 2.6667 calculate D2E/DX2 analytically ! ! R26 R(7,9) 2.6194 calculate D2E/DX2 analytically ! ! R27 R(7,10) 2.531 calculate D2E/DX2 analytically ! ! R28 R(8,9) 2.2207 calculate D2E/DX2 analytically ! ! R29 R(9,10) 1.3883 calculate D2E/DX2 analytically ! ! R30 R(9,15) 1.074 calculate D2E/DX2 analytically ! ! R31 R(9,16) 1.0723 calculate D2E/DX2 analytically ! ! R32 R(10,11) 1.3885 calculate D2E/DX2 analytically ! ! R33 R(10,14) 1.0757 calculate D2E/DX2 analytically ! ! R34 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R35 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 121.159 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4045 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 117.4365 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.307 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 117.855 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 117.8379 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4163 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 121.1625 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 117.4212 calculate D2E/DX2 analytically ! ! A10 A(10,9,15) 121.159 calculate D2E/DX2 analytically ! ! A11 A(10,9,16) 121.4045 calculate D2E/DX2 analytically ! ! A12 A(15,9,16) 117.4365 calculate D2E/DX2 analytically ! ! A13 A(9,10,11) 124.307 calculate D2E/DX2 analytically ! ! A14 A(9,10,14) 117.855 calculate D2E/DX2 analytically ! ! A15 A(11,10,14) 117.8379 calculate D2E/DX2 analytically ! ! A16 A(10,11,12) 121.4163 calculate D2E/DX2 analytically ! ! A17 A(10,11,13) 121.1624 calculate D2E/DX2 analytically ! ! A18 A(12,11,13) 117.4212 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,5) 180.0 calculate D2E/DX2 analytically ! ! D9 D(15,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D10 D(15,9,10,14) 180.0 calculate D2E/DX2 analytically ! ! D11 D(16,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D12 D(16,9,10,14) 0.0 calculate D2E/DX2 analytically ! ! D13 D(9,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D14 D(9,10,11,13) 0.0 calculate D2E/DX2 analytically ! ! D15 D(14,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D16 D(14,10,11,13) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 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 -4.906826 3.515115 0.954627 2 6 0 -6.275964 3.580527 0.734152 3 6 0 -7.151636 4.361938 1.476051 4 1 0 -8.202812 4.377290 1.265152 5 1 0 -6.800404 4.975233 2.284800 6 1 0 -6.685448 2.986823 -0.063912 7 1 0 -4.442079 4.085544 1.736956 8 1 0 -4.272894 2.894673 0.352179 9 6 0 -5.366209 1.635977 1.819165 10 6 0 -6.160218 2.448593 2.617056 11 6 0 -7.532021 2.597073 2.462372 12 1 0 -8.100900 3.238475 3.106318 13 1 0 -8.064384 2.072322 1.691142 14 1 0 -5.681271 2.999480 3.407120 15 1 0 -5.789001 1.062648 1.015449 16 1 0 -4.309150 1.555969 1.980375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388317 0.000000 3 C 2.455232 1.388459 0.000000 4 H 3.421008 2.151636 1.072234 0.000000 5 H 2.736227 2.150523 1.074043 1.834112 0.000000 6 H 2.116603 1.075671 2.116544 2.449939 3.079518 7 H 1.073973 2.150300 2.736086 3.801424 2.579413 8 H 1.072270 2.151416 3.420982 4.298364 3.801586 9 C 2.118872 2.405448 3.276636 3.983472 3.663927 10 C 2.339259 2.200000 2.438379 3.117646 2.627573 11 C 3.163502 2.351936 2.057248 2.247770 2.494482 12 H 3.861141 3.012401 2.195687 2.167298 2.320024 13 H 3.548842 2.527639 2.474210 2.348086 3.221330 14 H 2.623046 2.799291 2.783396 3.583931 2.532915 15 H 2.607015 2.579918 3.599201 4.108003 4.235860 16 H 2.290770 3.085492 4.025858 4.861276 4.241507 6 7 8 9 10 6 H 0.000000 7 H 3.079451 0.000000 8 H 2.449907 1.834232 0.000000 9 C 2.666675 2.619380 2.220744 0.000000 10 C 2.784447 2.531044 2.981719 1.388317 0.000000 11 C 2.692712 3.505641 3.894020 2.455232 1.388459 12 H 3.480975 3.997455 4.728331 3.421008 2.151636 13 H 2.412051 4.144425 4.104203 2.736227 2.150523 14 H 3.613391 2.346184 3.365588 2.116603 1.075671 15 H 2.381405 3.387133 2.468770 1.073973 2.150300 16 H 3.445757 2.544734 2.108191 1.072270 2.151416 11 12 13 14 15 11 C 0.000000 12 H 1.072234 0.000000 13 H 1.074043 1.834112 0.000000 14 H 2.116544 2.449939 3.079518 0.000000 15 H 2.736086 3.801424 2.579413 3.079451 0.000000 16 H 3.420982 4.298364 3.801586 2.449907 1.834232 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 -1.044344 1.174390 -0.228180 2 6 0 0.143834 0.982733 0.463864 3 6 0 1.388267 0.854232 -0.138376 4 1 0 2.277666 0.707363 0.442213 5 1 0 1.496222 0.898355 -1.206069 6 1 0 0.097443 0.930321 1.537255 7 1 0 -1.059429 1.234703 -1.300352 8 1 0 -1.981103 1.267855 0.285152 9 6 0 -1.374949 -0.867841 0.229650 10 6 0 -0.178238 -0.985771 -0.464180 11 6 0 1.061313 -1.158089 0.137185 12 1 0 1.957751 -1.244063 -0.444788 13 1 0 1.158269 -1.210384 1.205564 14 1 0 -0.213503 -0.940695 -1.538327 15 1 0 -1.401216 -0.905453 1.302643 16 1 0 -2.307407 -0.735921 -0.283069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9190034 4.3225697 2.7679217 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 238.6373678452 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) = -231.486301108 A.U. after 14 cycles Convg = 0.5437D-08 -V/T = 1.9996 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. 47 vectors were produced by pass 4. 6 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.67D-15 Conv= 1.00D-12. Inverted reduced A of dimension 248 with in-core refinement. Isotropic polarizability for W= 0.000000 66.30 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 -- -11.17394 -11.17157 -11.16606 -11.16506 -11.15131 Alpha occ. eigenvalues -- -11.15079 -1.13143 -1.01294 -0.97506 -0.86325 Alpha occ. eigenvalues -- -0.77256 -0.77065 -0.64877 -0.63336 -0.62021 Alpha occ. eigenvalues -- -0.59036 -0.55283 -0.52439 -0.50864 -0.50203 Alpha occ. eigenvalues -- -0.49315 -0.29142 -0.23828 Alpha virt. eigenvalues -- 0.14970 0.19101 0.25666 0.26383 0.27580 Alpha virt. eigenvalues -- 0.29607 0.31901 0.33481 0.36447 0.37592 Alpha virt. eigenvalues -- 0.38180 0.38272 0.44339 0.52810 0.55016 Alpha virt. eigenvalues -- 0.56591 0.62565 0.87535 0.89436 0.92586 Alpha virt. eigenvalues -- 0.93692 0.96999 1.01417 1.03813 1.06024 Alpha virt. eigenvalues -- 1.07330 1.08539 1.08932 1.18945 1.21058 Alpha virt. eigenvalues -- 1.24657 1.29167 1.29643 1.33121 1.35020 Alpha virt. eigenvalues -- 1.35247 1.39110 1.41572 1.42086 1.42731 Alpha virt. eigenvalues -- 1.48125 1.56250 1.58883 1.65638 1.82353 Alpha virt. eigenvalues -- 1.84808 1.89593 2.15353 2.21397 2.37595 Alpha virt. eigenvalues -- 2.62472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.457828 0.520605 -0.093680 0.002568 0.002188 -0.038611 2 C 0.520605 5.614836 0.482096 -0.045940 -0.051209 0.406574 3 C -0.093680 0.482096 5.437557 0.394778 0.399545 -0.039310 4 H 0.002568 -0.045940 0.394778 0.450489 -0.019327 -0.001303 5 H 0.002188 -0.051209 0.399545 -0.019327 0.458813 0.001793 6 H -0.038611 0.406574 -0.039310 -0.001303 0.001793 0.443430 7 H 0.399550 -0.051819 0.001760 0.000007 0.001295 0.001817 8 H 0.396140 -0.046207 0.002534 -0.000045 0.000005 -0.001281 9 C -0.020829 -0.124776 -0.016865 0.000077 0.000505 0.001037 10 C -0.143300 -0.303527 -0.114179 0.001348 -0.000918 0.000707 11 C -0.028079 -0.135929 0.007345 -0.016342 -0.013579 0.001633 12 H 0.000242 0.000203 -0.017091 -0.003551 -0.000811 0.000106 13 H 0.000850 -0.002709 -0.015349 -0.000506 0.000770 0.000565 14 H 0.000894 0.000764 0.001950 0.000058 0.000684 0.000057 15 H -0.008454 -0.000932 0.000556 -0.000002 0.000000 0.000681 16 H -0.012009 0.000834 0.000053 0.000000 0.000000 0.000128 7 8 9 10 11 12 1 C 0.399550 0.396140 -0.020829 -0.143300 -0.028079 0.000242 2 C -0.051819 -0.046207 -0.124776 -0.303527 -0.135929 0.000203 3 C 0.001760 0.002534 -0.016865 -0.114179 0.007345 -0.017091 4 H 0.000007 -0.000045 0.000077 0.001348 -0.016342 -0.003551 5 H 0.001295 0.000005 0.000505 -0.000918 -0.013579 -0.000811 6 H 0.001817 -0.001281 0.001037 0.000707 0.001633 0.000106 7 H 0.459200 -0.019528 -0.008545 -0.001463 0.000863 -0.000004 8 H -0.019528 0.452464 -0.013680 -0.000770 0.000206 0.000000 9 C -0.008545 -0.013680 5.422527 0.514864 -0.093628 0.002560 10 C -0.001463 -0.000770 0.514864 5.610093 0.486642 -0.045429 11 C 0.000863 0.000206 -0.093628 0.486642 5.480232 0.395420 12 H -0.000004 0.000000 0.002560 -0.045429 0.395420 0.451347 13 H -0.000005 -0.000005 0.002133 -0.051564 0.401373 -0.019053 14 H 0.000380 0.000173 -0.038961 0.406568 -0.038534 -0.001335 15 H 0.000381 -0.000090 0.397929 -0.051400 0.001945 0.000006 16 H 0.000111 -0.003910 0.394480 -0.046264 0.002535 -0.000044 13 14 15 16 1 C 0.000850 0.000894 -0.008454 -0.012009 2 C -0.002709 0.000764 -0.000932 0.000834 3 C -0.015349 0.001950 0.000556 0.000053 4 H -0.000506 0.000058 -0.000002 0.000000 5 H 0.000770 0.000684 0.000000 0.000000 6 H 0.000565 0.000057 0.000681 0.000128 7 H -0.000005 0.000380 0.000381 0.000111 8 H -0.000005 0.000173 -0.000090 -0.003910 9 C 0.002133 -0.038961 0.397929 0.394480 10 C -0.051564 0.406568 -0.051400 -0.046264 11 C 0.401373 -0.038534 0.001945 0.002535 12 H -0.019053 -0.001335 0.000006 -0.000044 13 H 0.462991 0.001801 0.001283 0.000007 14 H 0.001801 0.442660 0.001798 -0.001288 15 H 0.001283 0.001798 0.456130 -0.019777 16 H 0.000007 -0.001288 -0.019777 0.449369 Mulliken atomic charges: 1 1 C -0.435902 2 C -0.262866 3 C -0.431701 4 H 0.237689 5 H 0.220246 6 H 0.221977 7 H 0.215998 8 H 0.233994 9 C -0.418827 10 C -0.261409 11 C -0.452102 12 H 0.237435 13 H 0.217417 14 H 0.222331 15 H 0.219945 16 H 0.235776 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014091 2 C -0.040888 3 C 0.026234 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.036893 10 C -0.039079 11 C 0.002749 12 H 0.000000 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 -0.036079 2 C -0.224713 3 C 0.039884 4 H 0.063928 5 H 0.021840 6 H 0.039344 7 H 0.022376 8 H 0.077052 9 C 0.038194 10 C -0.238293 11 C -0.028732 12 H 0.074972 13 H 0.021352 14 H 0.039494 15 H 0.023437 16 H 0.065945 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.063349 2 C -0.185369 3 C 0.125653 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.127576 10 C -0.198799 11 C 0.067592 12 H 0.000000 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): = 531.3843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0748 Y= 0.0000 Z= 0.0000 Tot= 0.0748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8342 YY= -48.9185 ZZ= -35.6532 XY= -1.3949 XZ= -0.2838 YZ= -1.4183 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9678 YY= -9.1166 ZZ= 4.1488 XY= -1.3949 XZ= -0.2838 YZ= -1.4183 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5788 YYY= 0.0825 ZZZ= -0.0139 XYY= -0.1955 XXY= -0.0065 XXZ= 0.0167 XZZ= 0.1076 YZZ= -0.0216 YYZ= -0.1661 XYZ= 0.0648 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -309.5286 YYYY= -342.4788 ZZZZ= -92.1266 XXXY= -6.5538 XXXZ= 0.1488 YYYX= -4.3464 YYYZ= -5.5332 ZZZX= -0.6233 ZZZY= -3.2453 XXYY= -112.2462 XXZZ= -69.4535 YYZZ= -65.3040 XXYZ= 0.3570 YYXZ= -1.0816 ZZXY= -0.6667 N-N= 2.386373678452D+02 E-N=-1.015605327872D+03 KE= 2.315741423076D+02 Exact polarizability: 83.026 -1.382 62.500 -1.429 -8.385 53.383 Approx polarizability: 84.998 -2.624 57.273 -1.341 -7.737 51.174 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037949738 -0.001313275 -0.029776783 2 6 0.033608111 0.122609187 -0.105253391 3 6 0.005912175 -0.032916183 -0.016986104 4 1 0.003675269 0.013705559 -0.011827252 5 1 -0.000105186 0.003922948 -0.004906262 6 1 0.000424802 0.000618003 0.001638060 7 1 0.000904867 0.000009215 -0.002990341 8 1 0.000676801 0.014058299 -0.010813888 9 6 -0.011432226 0.025993087 0.040072766 10 6 -0.016020173 -0.127954360 0.098695613 11 6 0.026936323 0.014720078 0.012004022 12 1 -0.001857340 -0.016446070 0.012988677 13 1 -0.001167171 -0.004087450 0.006237702 14 1 -0.000902960 -0.000555650 -0.001368644 15 1 0.001250342 -0.001194436 0.002268388 16 1 -0.003953895 -0.011168953 0.010017436 ------------------------------------------------------------------- Cartesian Forces: Max 0.127954360 RMS 0.036028005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063241470 RMS 0.016514953 Search for a saddle point. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07905 -0.00438 0.00860 0.01403 0.01587 Eigenvalues --- 0.01700 0.01737 0.01968 0.02065 0.02217 Eigenvalues --- 0.02489 0.02543 0.02813 0.03782 0.04314 Eigenvalues --- 0.06764 0.07574 0.09831 0.10497 0.10666 Eigenvalues --- 0.11797 0.12120 0.12276 0.12481 0.12760 Eigenvalues --- 0.14198 0.17291 0.17609 0.25477 0.33883 Eigenvalues --- 0.34894 0.36313 0.36379 0.37820 0.38458 Eigenvalues --- 0.38788 0.39502 0.39778 0.39893 0.42304 Eigenvalues --- 0.45032 0.515501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.15548 0.01831 0.00267 -0.34569 -0.04194 R6 R7 R8 R9 R10 1 -0.00488 -0.19235 -0.10894 -0.15760 0.00062 R11 R12 R13 R14 R15 1 -0.05483 0.04167 0.07242 -0.06373 0.02851 R16 R17 R18 R19 R20 1 -0.00604 -0.01407 0.07857 0.35205 0.09181 R21 R22 R23 R24 R25 1 0.15062 0.11692 -0.05423 0.15518 -0.00997 R26 R27 R28 R29 R30 1 -0.19704 0.03559 -0.07842 0.15484 0.01880 R31 R32 R33 R34 R35 1 0.00555 -0.16120 -0.00012 -0.00338 -0.01205 A1 A2 A3 A4 A5 1 -0.03597 0.01697 0.01900 0.00275 -0.03307 A6 A7 A8 A9 A10 1 0.03031 -0.01845 0.04190 -0.02345 -0.03098 A11 A12 A13 A14 A15 1 0.01854 0.01244 -0.00606 -0.03093 0.03699 A16 A17 A18 D1 D2 1 -0.01430 0.04598 -0.03168 -0.06697 -0.08750 D3 D4 D5 D6 D7 1 0.23250 0.21198 0.21610 -0.08657 0.23662 D8 D9 D10 D11 D12 1 -0.06605 -0.08966 -0.08567 0.20430 0.20829 D13 D14 D15 D16 1 0.24369 -0.06822 0.23970 -0.07221 RFO step: Lambda0=2.213563206D-04 Lambda=-8.53776808D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.02935005 RMS(Int)= 0.00063544 Iteration 2 RMS(Cart)= 0.00061916 RMS(Int)= 0.00034317 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00034317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62354 -0.04962 0.00000 -0.02246 -0.02243 2.60111 R2 2.02952 0.00475 0.00000 0.00290 0.00301 2.03253 R3 2.02630 -0.00839 0.00000 -0.00381 -0.00378 2.02252 R4 4.00409 0.01118 0.00000 -0.02044 -0.02035 3.98373 R5 4.42056 0.01820 0.00000 0.05303 0.05318 4.47374 R6 4.95684 0.01631 0.00000 0.07001 0.07011 5.02695 R7 4.92654 -0.01011 0.00000 -0.04091 -0.04117 4.88537 R8 4.32893 0.01718 0.00000 0.03341 0.03335 4.36228 R9 2.62381 -0.03593 0.00000 -0.01728 -0.01761 2.60620 R10 2.03272 -0.00796 0.00000 -0.00544 -0.00548 2.02724 R11 4.54564 0.01380 0.00000 0.03819 0.03835 4.58399 R12 4.15740 0.06324 0.00000 0.15443 0.15380 4.31120 R13 4.44452 0.02458 0.00000 0.06877 0.06895 4.51347 R14 4.77655 0.00857 0.00000 0.02770 0.02827 4.80481 R15 4.87534 0.00077 0.00000 0.00182 0.00184 4.87718 R16 2.02623 -0.00832 0.00000 -0.00383 -0.00371 2.02252 R17 2.02965 0.00426 0.00000 0.00215 0.00210 2.03175 R18 4.60787 0.01803 0.00000 0.04886 0.04910 4.65697 R19 3.88764 0.00776 0.00000 -0.01038 -0.01006 3.87757 R20 4.14925 0.02011 0.00000 0.05559 0.05525 4.20450 R21 4.67558 -0.01350 0.00000 -0.03760 -0.03786 4.63771 R22 4.24767 0.01771 0.00000 0.04475 0.04446 4.29213 R23 4.96539 0.00519 0.00000 0.01397 0.01445 4.97984 R24 4.71389 -0.01311 0.00000 -0.03770 -0.03792 4.67596 R25 5.03929 0.01442 0.00000 0.06225 0.06235 5.10164 R26 4.94991 -0.01181 0.00000 -0.04578 -0.04599 4.90392 R27 4.78298 0.00225 0.00000 0.00848 0.00854 4.79152 R28 4.19660 0.02013 0.00000 0.04795 0.04785 4.24445 R29 2.62354 -0.04964 0.00000 -0.02170 -0.02166 2.60188 R30 2.02952 0.00441 0.00000 0.00281 0.00296 2.03248 R31 2.02630 -0.00823 0.00000 -0.00296 -0.00293 2.02336 R32 2.62381 -0.03520 0.00000 -0.01747 -0.01780 2.60600 R33 2.03272 -0.00911 0.00000 -0.00629 -0.00633 2.02639 R34 2.02623 -0.00848 0.00000 -0.00459 -0.00445 2.02177 R35 2.02965 0.00265 0.00000 0.00126 0.00121 2.03086 A1 2.11462 0.00381 0.00000 0.00149 0.00099 2.11561 A2 2.11891 -0.00721 0.00000 0.00006 -0.00034 2.11857 A3 2.04965 0.00340 0.00000 -0.00155 -0.00199 2.04767 A4 2.16957 -0.00141 0.00000 -0.00919 -0.01025 2.15932 A5 2.05696 -0.00611 0.00000 -0.00542 -0.00551 2.05145 A6 2.05666 0.00752 0.00000 0.01461 0.01459 2.07125 A7 2.11911 -0.00305 0.00000 0.00352 0.00322 2.12233 A8 2.11468 -0.00049 0.00000 -0.00414 -0.00497 2.10972 A9 2.04939 0.00354 0.00000 0.00062 0.00025 2.04964 A10 2.11462 0.00442 0.00000 0.00315 0.00265 2.11728 A11 2.11891 -0.00688 0.00000 -0.00062 -0.00107 2.11784 A12 2.04965 0.00246 0.00000 -0.00253 -0.00300 2.04665 A13 2.16957 -0.00135 0.00000 -0.00916 -0.01020 2.15936 A14 2.05696 -0.00620 0.00000 -0.00647 -0.00658 2.05038 A15 2.05666 0.00755 0.00000 0.01563 0.01557 2.07223 A16 2.11911 -0.00204 0.00000 0.00542 0.00518 2.12429 A17 2.11468 -0.00251 0.00000 -0.00724 -0.00806 2.10662 A18 2.04939 0.00455 0.00000 0.00182 0.00153 2.05092 D1 0.00000 -0.01780 0.00000 -0.06112 -0.06102 -0.06102 D2 3.14159 0.00144 0.00000 -0.00823 -0.00853 3.13306 D3 -3.14159 -0.01036 0.00000 -0.00416 -0.00389 3.13770 D4 0.00000 0.00889 0.00000 0.04873 0.04860 0.04860 D5 -3.14159 0.00744 0.00000 0.01065 0.01052 -3.13108 D6 0.00000 0.02062 0.00000 0.07090 0.07080 0.07080 D7 0.00000 -0.01180 0.00000 -0.04223 -0.04253 -0.04253 D8 3.14159 0.00138 0.00000 0.01802 0.01775 -3.12384 D9 0.00000 -0.01808 0.00000 -0.06290 -0.06283 -0.06283 D10 -3.14159 0.00162 0.00000 -0.00870 -0.00908 3.13252 D11 3.14159 -0.00980 0.00000 -0.00436 -0.00410 3.13750 D12 0.00000 0.00989 0.00000 0.04984 0.04966 0.04966 D13 3.14159 0.00773 0.00000 0.01023 0.01007 -3.13153 D14 0.00000 0.01974 0.00000 0.06747 0.06734 0.06734 D15 0.00000 -0.01196 0.00000 -0.04396 -0.04432 -0.04432 D16 3.14159 0.00004 0.00000 0.01328 0.01295 -3.12864 Item Value Threshold Converged? Maximum Force 0.063241 0.000450 NO RMS Force 0.016515 0.000300 NO Maximum Displacement 0.087310 0.001800 NO RMS Displacement 0.029560 0.001200 NO Predicted change in Energy=-3.015043D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.924592 3.512375 0.948230 2 6 0 -6.275206 3.599321 0.697441 3 6 0 -7.148909 4.346148 1.459623 4 1 0 -8.195651 4.382042 1.239335 5 1 0 -6.791308 4.959330 2.267144 6 1 0 -6.668508 3.012804 -0.110114 7 1 0 -4.466644 4.080563 1.738351 8 1 0 -4.280701 2.918031 0.333706 9 6 0 -5.376480 1.652006 1.830791 10 6 0 -6.160241 2.430058 2.653031 11 6 0 -7.517112 2.603162 2.477867 12 1 0 -8.094013 3.223102 3.131699 13 1 0 -8.042452 2.073550 1.704254 14 1 0 -5.670021 2.965159 3.442476 15 1 0 -5.804923 1.082865 1.024996 16 1 0 -4.324455 1.547166 2.000172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376450 0.000000 3 C 2.429874 1.379140 0.000000 4 H 3.397188 2.143457 1.070272 0.000000 5 H 2.705151 2.140082 1.075157 1.833529 0.000000 6 H 2.100216 1.072769 2.114868 2.455197 3.074964 7 H 1.075567 2.141492 2.709755 3.774308 2.540850 8 H 1.070271 2.138810 3.396148 4.276718 3.769381 9 C 2.108101 2.425743 3.246178 3.968708 3.623608 10 C 2.367400 2.281387 2.464364 3.154627 2.635218 11 C 3.144458 2.388426 2.051924 2.271297 2.474414 12 H 3.859591 3.061896 2.224925 2.221376 2.336447 13 H 3.516083 2.542599 2.454173 2.359821 3.195299 14 H 2.660145 2.881602 2.833011 3.638707 2.572044 15 H 2.585226 2.580894 3.555871 4.079962 4.188421 16 H 2.308418 3.116710 4.012983 4.858143 4.218946 6 7 8 9 10 6 H 0.000000 7 H 3.066780 0.000000 8 H 2.430551 1.832780 0.000000 9 C 2.699671 2.595041 2.246066 0.000000 10 C 2.869303 2.535563 3.024906 1.376853 0.000000 11 C 2.754193 3.469143 3.894986 2.430167 1.379038 12 H 3.547625 3.979255 4.739534 3.397895 2.144182 13 H 2.462083 4.100692 4.091738 2.702058 2.137755 14 H 3.690548 2.365647 3.405419 2.099539 1.072321 15 H 2.399775 3.359474 2.483742 1.075542 2.142820 16 H 3.477928 2.550857 2.158308 1.070718 2.139120 11 12 13 14 15 11 C 0.000000 12 H 1.069877 0.000000 13 H 1.074686 1.833501 0.000000 14 H 2.115007 2.457408 3.073241 0.000000 15 H 2.711776 3.776075 2.539564 3.066829 0.000000 16 H 3.396524 4.277696 3.766716 2.429299 1.832574 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 -1.019491 1.175452 -0.252138 2 6 0 0.158299 1.034217 0.446056 3 6 0 1.384098 0.833055 -0.153092 4 1 0 2.278196 0.718062 0.423838 5 1 0 1.482941 0.841072 -1.223666 6 1 0 0.103029 1.035496 1.517400 7 1 0 -1.031694 1.189989 -1.327538 8 1 0 -1.951484 1.326781 0.251815 9 6 0 -1.366998 -0.841903 0.251456 10 6 0 -0.195702 -1.035524 -0.445898 11 6 0 1.039414 -1.166362 0.153366 12 1 0 1.931093 -1.306889 -0.420914 13 1 0 1.130846 -1.182472 1.224034 14 1 0 -0.251618 -1.035312 -1.516760 15 1 0 -1.383273 -0.838944 1.326871 16 1 0 -2.305758 -0.741397 -0.253583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8245991 4.3884695 2.7644671 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 238.6830531828 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) = -231.516386892 A.U. after 13 cycles Convg = 0.4043D-08 -V/T = 1.9995 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025389782 -0.006930027 -0.023090282 2 6 0.026704156 0.103046149 -0.091782530 3 6 0.000791133 -0.029874419 -0.008514792 4 1 0.001790668 0.012731854 -0.010455146 5 1 -0.000868403 0.003897421 -0.005499141 6 1 -0.001762278 0.000528675 -0.000704725 7 1 0.000660917 -0.000513560 -0.003869399 8 1 0.002400677 0.012352989 -0.010458652 9 6 -0.003217352 0.022209050 0.028302780 10 6 -0.013609306 -0.106769957 0.086570523 11 6 0.018876952 0.018303353 0.006421461 12 1 -0.003162446 -0.014166017 0.012485245 13 1 -0.001754977 -0.003973344 0.006875614 14 1 -0.001080492 0.000577853 0.001936905 15 1 0.001784179 -0.000687487 0.003064496 16 1 -0.002163645 -0.010732532 0.008717643 ------------------------------------------------------------------- Cartesian Forces: Max 0.106769957 RMS 0.030385980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050756680 RMS 0.012688718 Search for a saddle point. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.07894 -0.00173 0.00860 0.01405 0.01587 Eigenvalues --- 0.01702 0.01738 0.01970 0.02067 0.02217 Eigenvalues --- 0.02487 0.02543 0.02811 0.03781 0.04289 Eigenvalues --- 0.06625 0.07578 0.09809 0.10484 0.10655 Eigenvalues --- 0.11776 0.12090 0.12243 0.12466 0.12745 Eigenvalues --- 0.14183 0.17287 0.17584 0.25467 0.33872 Eigenvalues --- 0.34886 0.36306 0.36371 0.37801 0.38445 Eigenvalues --- 0.38784 0.39489 0.39773 0.39885 0.42285 Eigenvalues --- 0.45026 0.516691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.15655 0.01871 0.00220 -0.34404 -0.04330 R6 R7 R8 R9 R10 1 -0.00697 -0.19192 -0.10809 -0.15889 0.00084 R11 R12 R13 R14 R15 1 -0.05669 0.03877 0.07376 -0.06365 0.02924 R16 R17 R18 R19 R20 1 -0.00568 -0.01435 0.08119 0.35391 0.09001 R21 R22 R23 R24 R25 1 0.15259 0.11577 -0.05395 0.15701 -0.01170 R26 R27 R28 R29 R30 1 -0.19652 0.03611 -0.07764 0.15637 0.01920 R31 R32 R33 R34 R35 1 0.00510 -0.16188 0.00020 -0.00293 -0.01248 A1 A2 A3 A4 A5 1 -0.04042 0.01156 0.01488 0.00352 -0.03273 A6 A7 A8 A9 A10 1 0.03015 -0.01364 0.04717 -0.01838 -0.03556 A11 A12 A13 A14 A15 1 0.01324 0.00822 -0.00507 -0.03110 0.03604 A16 A17 A18 D1 D2 1 -0.00966 0.05122 -0.02669 -0.06540 -0.08758 D3 D4 D5 D6 D7 1 0.23147 0.20929 0.21595 -0.08829 0.23658 D8 D9 D10 D11 D12 1 -0.06765 -0.08773 -0.08607 0.20396 0.20562 D13 D14 D15 D16 1 0.24332 -0.07022 0.23969 -0.07386 RFO step: Lambda0=1.326899766D-04 Lambda=-6.98782237D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.02767920 RMS(Int)= 0.00064635 Iteration 2 RMS(Cart)= 0.00061477 RMS(Int)= 0.00036738 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00036738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60111 -0.03227 0.00000 -0.01106 -0.01109 2.59002 R2 2.03253 0.00311 0.00000 0.00193 0.00201 2.03454 R3 2.02252 -0.00551 0.00000 -0.00192 -0.00184 2.02068 R4 3.98373 0.00627 0.00000 -0.02858 -0.02852 3.95522 R5 4.47374 0.01613 0.00000 0.05123 0.05139 4.52513 R6 5.02695 0.01613 0.00000 0.07658 0.07663 5.10358 R7 4.88537 -0.00946 0.00000 -0.04618 -0.04643 4.83894 R8 4.36228 0.01379 0.00000 0.03063 0.03047 4.39275 R9 2.60620 -0.02303 0.00000 -0.00841 -0.00873 2.59746 R10 2.02724 -0.00544 0.00000 -0.00346 -0.00349 2.02375 R11 4.58399 0.01224 0.00000 0.03672 0.03688 4.62087 R12 4.31120 0.05076 0.00000 0.14570 0.14534 4.45654 R13 4.51347 0.02118 0.00000 0.06379 0.06396 4.57743 R14 4.80481 0.00833 0.00000 0.03007 0.03064 4.83546 R15 4.87718 0.00066 0.00000 0.00168 0.00182 4.87900 R16 2.02252 -0.00545 0.00000 -0.00181 -0.00165 2.02087 R17 2.03175 0.00277 0.00000 0.00117 0.00113 2.03288 R18 4.65697 0.01557 0.00000 0.04441 0.04461 4.70158 R19 3.87757 0.00386 0.00000 -0.02032 -0.02006 3.85751 R20 4.20450 0.01699 0.00000 0.05272 0.05234 4.25684 R21 4.63771 -0.01197 0.00000 -0.03969 -0.03996 4.59775 R22 4.29213 0.01458 0.00000 0.04068 0.04033 4.33246 R23 4.97984 0.00500 0.00000 0.01497 0.01548 4.99532 R24 4.67596 -0.01171 0.00000 -0.04019 -0.04043 4.63554 R25 5.10164 0.01435 0.00000 0.06871 0.06878 5.17041 R26 4.90392 -0.01089 0.00000 -0.05066 -0.05088 4.85304 R27 4.79152 0.00215 0.00000 0.00885 0.00901 4.80053 R28 4.24445 0.01678 0.00000 0.04621 0.04601 4.29046 R29 2.60188 -0.03236 0.00000 -0.01067 -0.01070 2.59118 R30 2.03248 0.00290 0.00000 0.00191 0.00201 2.03449 R31 2.02336 -0.00536 0.00000 -0.00123 -0.00116 2.02220 R32 2.60600 -0.02247 0.00000 -0.00851 -0.00885 2.59716 R33 2.02639 -0.00619 0.00000 -0.00390 -0.00392 2.02247 R34 2.02177 -0.00560 0.00000 -0.00244 -0.00228 2.01950 R35 2.03086 0.00168 0.00000 0.00070 0.00066 2.03152 A1 2.11561 0.00246 0.00000 -0.00101 -0.00167 2.11394 A2 2.11857 -0.00483 0.00000 0.00082 0.00036 2.11892 A3 2.04767 0.00195 0.00000 -0.00274 -0.00325 2.04442 A4 2.15932 -0.00212 0.00000 -0.01013 -0.01111 2.14822 A5 2.05145 -0.00438 0.00000 -0.00305 -0.00311 2.04835 A6 2.07125 0.00577 0.00000 0.01094 0.01090 2.08215 A7 2.12233 -0.00180 0.00000 0.00283 0.00236 2.12469 A8 2.10972 -0.00115 0.00000 -0.00562 -0.00659 2.10313 A9 2.04964 0.00227 0.00000 -0.00061 -0.00111 2.04853 A10 2.11728 0.00294 0.00000 0.00033 -0.00032 2.11695 A11 2.11784 -0.00467 0.00000 -0.00009 -0.00058 2.11726 A12 2.04665 0.00127 0.00000 -0.00331 -0.00384 2.04282 A13 2.15936 -0.00206 0.00000 -0.01000 -0.01097 2.14839 A14 2.05038 -0.00449 0.00000 -0.00402 -0.00409 2.04629 A15 2.07223 0.00579 0.00000 0.01168 0.01160 2.08383 A16 2.12429 -0.00101 0.00000 0.00423 0.00380 2.12809 A17 2.10662 -0.00264 0.00000 -0.00767 -0.00863 2.09799 A18 2.05092 0.00306 0.00000 0.00029 -0.00015 2.05077 D1 -0.06102 -0.01598 0.00000 -0.06306 -0.06285 -0.12386 D2 3.13306 0.00032 0.00000 -0.01271 -0.01295 3.12012 D3 3.13770 -0.00731 0.00000 -0.00039 -0.00003 3.13767 D4 0.04860 0.00899 0.00000 0.04996 0.04986 0.09846 D5 -3.13108 0.00534 0.00000 0.00546 0.00520 -3.12588 D6 0.07080 0.01883 0.00000 0.07387 0.07361 0.14441 D7 -0.04253 -0.01143 0.00000 -0.04583 -0.04603 -0.08856 D8 -3.12384 0.00206 0.00000 0.02258 0.02238 -3.10146 D9 -0.06283 -0.01629 0.00000 -0.06475 -0.06456 -0.12739 D10 3.13252 0.00034 0.00000 -0.01346 -0.01375 3.11877 D11 3.13750 -0.00688 0.00000 -0.00112 -0.00077 3.13672 D12 0.04966 0.00974 0.00000 0.05018 0.05004 0.09969 D13 -3.13153 0.00546 0.00000 0.00423 0.00394 -3.12758 D14 0.06734 0.01792 0.00000 0.07064 0.07038 0.13771 D15 -0.04432 -0.01166 0.00000 -0.04813 -0.04838 -0.09270 D16 -3.12864 0.00080 0.00000 0.01828 0.01805 -3.11059 Item Value Threshold Converged? Maximum Force 0.050757 0.000450 NO RMS Force 0.012689 0.000300 NO Maximum Displacement 0.086360 0.001800 NO RMS Displacement 0.027827 0.001200 NO Predicted change in Energy=-2.422397D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.937859 3.505755 0.941700 2 6 0 -6.275077 3.615852 0.662029 3 6 0 -7.149403 4.329593 1.446523 4 1 0 -8.191881 4.389515 1.215730 5 1 0 -6.784567 4.944783 2.250065 6 1 0 -6.656015 3.038882 -0.155814 7 1 0 -4.487344 4.073348 1.737949 8 1 0 -4.282115 2.940220 0.314352 9 6 0 -5.381684 1.668150 1.839988 10 6 0 -6.159828 2.413820 2.687714 11 6 0 -7.505505 2.612556 2.491467 12 1 0 -8.091981 3.207895 3.157560 13 1 0 -8.024397 2.075645 1.718047 14 1 0 -5.662072 2.933675 3.479810 15 1 0 -5.816644 1.102380 1.033888 16 1 0 -4.334846 1.535612 2.017993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370580 0.000000 3 C 2.413397 1.374519 0.000000 4 H 3.383014 2.139924 1.069399 0.000000 5 H 2.681968 2.132486 1.075754 1.832677 0.000000 6 H 2.091547 1.070923 2.115856 2.462565 3.072009 7 H 1.076633 2.136094 2.690196 3.754500 2.509761 8 H 1.069297 2.132899 3.381348 4.266053 3.745334 9 C 2.093010 2.445257 3.219149 3.961405 3.587836 10 C 2.394597 2.358297 2.487971 3.193641 2.643409 11 C 3.129279 2.422271 2.041306 2.292640 2.453020 12 H 3.866166 3.113718 2.252622 2.275282 2.355771 13 H 3.489218 2.558814 2.433026 2.373682 3.170516 14 H 2.700696 2.963280 2.880104 3.693976 2.610905 15 H 2.560659 2.581857 3.515881 4.059566 4.144880 16 H 2.324541 3.151275 4.006824 4.864679 4.204454 6 7 8 9 10 6 H 0.000000 7 H 3.059345 0.000000 8 H 2.422023 1.831045 0.000000 9 C 2.736065 2.568118 2.270413 0.000000 10 C 2.953398 2.540333 3.071767 1.371194 0.000000 11 C 2.812737 3.436713 3.903516 2.413906 1.374356 12 H 3.615109 3.969599 4.761361 3.384157 2.141150 13 H 2.512300 4.062260 4.089318 2.676724 2.128669 14 H 3.770511 2.390171 3.453179 2.090260 1.070245 15 H 2.422803 3.330074 2.500033 1.076608 2.138409 16 H 3.517539 2.557690 2.208641 1.070104 2.133152 11 12 13 14 15 11 C 0.000000 12 H 1.068673 0.000000 13 H 1.075035 1.832691 0.000000 14 H 2.116172 2.466475 3.069300 0.000000 15 H 2.693961 3.757704 2.507886 3.059423 0.000000 16 H 3.381873 4.267459 3.740908 2.419301 1.830814 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 -1.003899 1.171736 -0.272881 2 6 0 0.170607 1.082384 0.427865 3 6 0 1.380351 0.813218 -0.166584 4 1 0 2.281891 0.734329 0.403169 5 1 0 1.469136 0.791287 -1.238443 6 1 0 0.111878 1.136034 1.495829 7 1 0 -1.013163 1.144615 -1.349132 8 1 0 -1.931080 1.379090 0.217768 9 6 0 -1.360374 -0.817789 0.270635 10 6 0 -0.210090 -1.082176 -0.427304 11 6 0 1.025635 -1.169006 0.167925 12 1 0 1.912249 -1.363643 -0.396073 13 1 0 1.112112 -1.154253 1.239375 14 1 0 -0.283613 -1.126874 -1.494085 15 1 0 -1.365172 -0.778648 1.346520 16 1 0 -2.307617 -0.752143 -0.222866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7460200 4.4320192 2.7542118 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 238.4831234133 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) = -231.540475247 A.U. after 13 cycles Convg = 0.2651D-08 -V/T = 1.9995 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017119847 -0.010308044 -0.018240783 2 6 0.021755630 0.086507299 -0.078725944 3 6 -0.002180941 -0.026920915 -0.003113983 4 1 0.000748968 0.011483793 -0.009087562 5 1 -0.001505328 0.003847359 -0.005626686 6 1 -0.003111214 0.000661658 -0.002369947 7 1 0.000495075 -0.000920953 -0.004359446 8 1 0.003206469 0.010779668 -0.009673658 9 6 0.001872456 0.019357768 0.020368268 10 6 -0.011392258 -0.089295383 0.074410333 11 6 0.013417839 0.019748596 0.002595200 12 1 -0.003683991 -0.012171752 0.011498597 13 1 -0.002273328 -0.003747557 0.007154640 14 1 -0.001250594 0.001108259 0.004190692 15 1 0.002164654 -0.000254491 0.003503907 16 1 -0.001143589 -0.009875306 0.007476373 ------------------------------------------------------------------- Cartesian Forces: Max 0.089295383 RMS 0.025703506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040880308 RMS 0.010029440 Search for a saddle point. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.07876 0.00274 0.00860 0.01405 0.01587 Eigenvalues --- 0.01701 0.01736 0.01993 0.02077 0.02216 Eigenvalues --- 0.02484 0.02540 0.02833 0.03775 0.04261 Eigenvalues --- 0.06469 0.07572 0.09764 0.10434 0.10623 Eigenvalues --- 0.11714 0.12027 0.12147 0.12423 0.12699 Eigenvalues --- 0.14147 0.17274 0.17511 0.25454 0.33840 Eigenvalues --- 0.34864 0.36283 0.36348 0.37741 0.38404 Eigenvalues --- 0.38769 0.39448 0.39759 0.39860 0.42232 Eigenvalues --- 0.45007 0.517141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.15718 0.01889 0.00182 -0.34183 -0.04429 R6 R7 R8 R9 R10 1 -0.00944 -0.19059 -0.10745 -0.15983 0.00100 R11 R12 R13 R14 R15 1 -0.05812 0.03497 0.07462 -0.06316 0.03027 R16 R17 R18 R19 R20 1 -0.00538 -0.01455 0.08346 0.35656 0.08827 R21 R22 R23 R24 R25 1 0.15502 0.11479 -0.05322 0.15932 -0.01381 R26 R27 R28 R29 R30 1 -0.19516 0.03686 -0.07731 0.15737 0.01933 R31 R32 R33 R34 R35 1 0.00470 -0.16227 0.00043 -0.00252 -0.01288 A1 A2 A3 A4 A5 1 -0.04522 0.00579 0.01035 0.00446 -0.03246 A6 A7 A8 A9 A10 1 0.02996 -0.00819 0.05338 -0.01239 -0.04048 A11 A12 A13 A14 A15 1 0.00768 0.00369 -0.00390 -0.03129 0.03507 A16 A17 A18 D1 D2 1 -0.00427 0.05751 -0.02062 -0.06298 -0.08700 D3 D4 D5 D6 D7 1 0.23035 0.20633 0.21591 -0.09049 0.23686 D8 D9 D10 D11 D12 1 -0.06954 -0.08493 -0.08570 0.20347 0.20269 D13 D14 D15 D16 1 0.24317 -0.07280 0.24011 -0.07585 RFO step: Lambda0=1.008574602D-04 Lambda=-5.74101182D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.02654164 RMS(Int)= 0.00061792 Iteration 2 RMS(Cart)= 0.00056107 RMS(Int)= 0.00035787 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00035787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59002 -0.02077 0.00000 -0.00370 -0.00375 2.58627 R2 2.03454 0.00189 0.00000 0.00080 0.00087 2.03541 R3 2.02068 -0.00355 0.00000 -0.00056 -0.00049 2.02019 R4 3.95522 0.00298 0.00000 -0.03273 -0.03265 3.92257 R5 4.52513 0.01406 0.00000 0.05169 0.05185 4.57698 R6 5.10358 0.01542 0.00000 0.08246 0.08246 5.18603 R7 4.83894 -0.00891 0.00000 -0.05024 -0.05049 4.78846 R8 4.39275 0.01101 0.00000 0.02861 0.02847 4.42122 R9 2.59746 -0.01441 0.00000 -0.00266 -0.00290 2.59456 R10 2.02375 -0.00369 0.00000 -0.00194 -0.00194 2.02181 R11 4.62087 0.01071 0.00000 0.03761 0.03776 4.65862 R12 4.45654 0.04088 0.00000 0.13793 0.13763 4.59417 R13 4.57743 0.01800 0.00000 0.06153 0.06162 4.63905 R14 4.83546 0.00809 0.00000 0.03541 0.03589 4.87135 R15 4.87900 0.00080 0.00000 0.00534 0.00555 4.88455 R16 2.02087 -0.00351 0.00000 -0.00049 -0.00037 2.02050 R17 2.03288 0.00168 0.00000 0.00024 0.00022 2.03310 R18 4.70158 0.01325 0.00000 0.04285 0.04297 4.74455 R19 3.85751 0.00129 0.00000 -0.02329 -0.02309 3.83442 R20 4.25684 0.01415 0.00000 0.05098 0.05071 4.30755 R21 4.59775 -0.01047 0.00000 -0.03847 -0.03874 4.55901 R22 4.33246 0.01182 0.00000 0.03851 0.03825 4.37072 R23 4.99532 0.00490 0.00000 0.01911 0.01956 5.01488 R24 4.63554 -0.01031 0.00000 -0.03931 -0.03955 4.59599 R25 5.17041 0.01381 0.00000 0.07472 0.07473 5.24514 R26 4.85304 -0.01011 0.00000 -0.05462 -0.05486 4.79818 R27 4.80053 0.00225 0.00000 0.01292 0.01314 4.81368 R28 4.29046 0.01390 0.00000 0.04485 0.04468 4.33514 R29 2.59118 -0.02099 0.00000 -0.00385 -0.00390 2.58728 R30 2.03449 0.00176 0.00000 0.00077 0.00085 2.03534 R31 2.02220 -0.00345 0.00000 -0.00009 -0.00002 2.02218 R32 2.59716 -0.01391 0.00000 -0.00244 -0.00269 2.59446 R33 2.02247 -0.00416 0.00000 -0.00206 -0.00206 2.02041 R34 2.01950 -0.00361 0.00000 -0.00091 -0.00079 2.01871 R35 2.03152 0.00094 0.00000 0.00002 0.00002 2.03154 A1 2.11394 0.00140 0.00000 -0.00309 -0.00383 2.11011 A2 2.11892 -0.00340 0.00000 -0.00041 -0.00092 2.11800 A3 2.04442 0.00110 0.00000 -0.00295 -0.00349 2.04093 A4 2.14822 -0.00224 0.00000 -0.00892 -0.00979 2.13843 A5 2.04835 -0.00316 0.00000 -0.00209 -0.00212 2.04622 A6 2.08215 0.00418 0.00000 0.00681 0.00674 2.08889 A7 2.12469 -0.00126 0.00000 0.00018 -0.00039 2.12430 A8 2.10313 -0.00153 0.00000 -0.00617 -0.00714 2.09599 A9 2.04853 0.00139 0.00000 -0.00158 -0.00215 2.04638 A10 2.11695 0.00172 0.00000 -0.00236 -0.00310 2.11386 A11 2.11726 -0.00330 0.00000 -0.00106 -0.00158 2.11568 A12 2.04282 0.00061 0.00000 -0.00321 -0.00376 2.03905 A13 2.14839 -0.00220 0.00000 -0.00884 -0.00972 2.13867 A14 2.04629 -0.00322 0.00000 -0.00263 -0.00267 2.04362 A15 2.08383 0.00417 0.00000 0.00709 0.00699 2.09082 A16 2.12809 -0.00070 0.00000 0.00093 0.00038 2.12847 A17 2.09799 -0.00255 0.00000 -0.00711 -0.00807 2.08992 A18 2.05077 0.00199 0.00000 -0.00097 -0.00151 2.04926 D1 -0.12386 -0.01402 0.00000 -0.06281 -0.06258 -0.18644 D2 3.12012 -0.00048 0.00000 -0.01536 -0.01550 3.10461 D3 3.13767 -0.00500 0.00000 0.00263 0.00290 3.14057 D4 0.09846 0.00854 0.00000 0.05007 0.04998 0.14844 D5 -3.12588 0.00359 0.00000 0.00224 0.00204 -3.12384 D6 0.14441 0.01664 0.00000 0.07331 0.07303 0.21745 D7 -0.08856 -0.01062 0.00000 -0.04660 -0.04668 -0.13524 D8 -3.10146 0.00242 0.00000 0.02447 0.02432 -3.07714 D9 -0.12739 -0.01433 0.00000 -0.06448 -0.06426 -0.19165 D10 3.11877 -0.00056 0.00000 -0.01613 -0.01630 3.10247 D11 3.13672 -0.00468 0.00000 0.00149 0.00175 3.13847 D12 0.09969 0.00909 0.00000 0.04983 0.04971 0.14940 D13 -3.12758 0.00360 0.00000 0.00082 0.00060 -3.12699 D14 0.13771 0.01580 0.00000 0.07056 0.07029 0.20800 D15 -0.09270 -0.01088 0.00000 -0.04910 -0.04920 -0.14191 D16 -3.11059 0.00132 0.00000 0.02065 0.02049 -3.09010 Item Value Threshold Converged? Maximum Force 0.040880 0.000450 NO RMS Force 0.010029 0.000300 NO Maximum Displacement 0.082944 0.001800 NO RMS Displacement 0.026621 0.001200 NO Predicted change in Energy=-2.003401D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.947554 3.496293 0.934157 2 6 0 -6.274727 3.632052 0.628815 3 6 0 -7.151869 4.313615 1.435773 4 1 0 -8.189634 4.398112 1.192669 5 1 0 -6.781101 4.931856 2.234402 6 1 0 -6.646940 3.066644 -0.199706 7 1 0 -4.503363 4.063430 1.734893 8 1 0 -4.281134 2.960591 0.292476 9 6 0 -5.382523 1.684101 1.848179 10 6 0 -6.159866 2.398002 2.720301 11 6 0 -7.496779 2.623095 2.503658 12 1 0 -8.091685 3.192687 3.183970 13 1 0 -8.011128 2.078883 1.732297 14 1 0 -5.658371 2.903664 3.517737 15 1 0 -5.823109 1.120902 1.042734 16 1 0 -4.341434 1.523757 2.036646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368595 0.000000 3 C 2.403880 1.372985 0.000000 4 H 3.375084 2.138142 1.069204 0.000000 5 H 2.667090 2.126925 1.075871 1.831408 0.000000 6 H 2.087620 1.069896 2.117707 2.468080 3.069510 7 H 1.077092 2.132422 2.677059 3.740938 2.488325 8 H 1.069040 2.130351 3.373265 4.260656 3.729181 9 C 2.075734 2.465236 3.196092 3.959220 3.557119 10 C 2.422034 2.431128 2.510708 3.233274 2.653760 11 C 3.118390 2.454882 2.029088 2.312883 2.432092 12 H 3.878066 3.165943 2.279458 2.329791 2.375715 13 H 3.468654 2.577809 2.412526 2.387863 3.147147 14 H 2.744331 3.042419 2.924564 3.747881 2.649723 15 H 2.533943 2.584795 3.480445 4.045124 4.106238 16 H 2.339607 3.188184 4.005359 4.876768 4.195977 6 7 8 9 10 6 H 0.000000 7 H 3.054698 0.000000 8 H 2.418787 1.829264 0.000000 9 C 2.775610 2.539087 2.294056 0.000000 10 C 3.034924 2.547288 3.120972 1.369129 0.000000 11 C 2.868299 3.409708 3.917091 2.404463 1.372931 12 H 3.681364 3.966620 4.789040 3.376349 2.139729 13 H 2.563068 4.030242 4.094307 2.660610 2.122537 14 H 3.850093 2.420255 3.507468 2.085870 1.069157 15 H 2.451177 3.298376 2.514961 1.077057 2.135093 16 H 3.563303 2.562658 2.260587 1.070092 2.130348 11 12 13 14 15 11 C 0.000000 12 H 1.068257 0.000000 13 H 1.075044 1.831503 0.000000 14 H 2.118212 2.473046 3.066517 0.000000 15 H 2.681801 3.744813 2.486092 3.054672 0.000000 16 H 3.373848 4.262167 3.723902 2.414974 1.829075 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 -0.995495 1.165687 -0.289301 2 6 0 0.181355 1.127932 0.408301 3 6 0 1.377152 0.795587 -0.178813 4 1 0 2.286490 0.754606 0.382099 5 1 0 1.456956 0.747776 -1.250655 6 1 0 0.123877 1.231563 1.471614 7 1 0 -1.003526 1.101107 -1.364426 8 1 0 -1.916388 1.426161 0.187099 9 6 0 -1.355195 -0.795989 0.286124 10 6 0 -0.221949 -1.126455 -0.407461 11 6 0 1.017854 -1.168794 0.180786 12 1 0 1.897927 -1.415128 -0.372354 13 1 0 1.101748 -1.127409 1.251752 14 1 0 -0.309467 -1.215120 -1.469334 15 1 0 -1.349064 -0.724564 1.360792 16 1 0 -2.310882 -0.766802 -0.194404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6781085 4.4579658 2.7369297 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 238.0932736189 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) = -231.560414275 A.U. after 12 cycles Convg = 0.3605D-08 -V/T = 1.9997 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011978082 -0.012006476 -0.014478964 2 6 0.017936603 0.072028998 -0.066059499 3 6 -0.003326036 -0.023933228 0.000038174 4 1 0.000148718 0.010087735 -0.007643731 5 1 -0.001962819 0.003869436 -0.005396941 6 1 -0.003844481 0.000885517 -0.003475937 7 1 0.000530065 -0.001090680 -0.004526059 8 1 0.003480004 0.009269584 -0.008552929 9 6 0.004624997 0.017140583 0.014899856 10 6 -0.009638972 -0.074113956 0.062506688 11 6 0.010099557 0.019379368 0.000052876 12 1 -0.003799595 -0.010300044 0.010137784 13 1 -0.002731758 -0.003565687 0.007105838 14 1 -0.001384267 0.001235568 0.005595087 15 1 0.002416397 -0.000103814 0.003579940 16 1 -0.000570330 -0.008782904 0.006217816 ------------------------------------------------------------------- Cartesian Forces: Max 0.074113956 RMS 0.021580754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032778821 RMS 0.008058163 Search for a saddle point. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.07853 0.00585 0.00860 0.01398 0.01586 Eigenvalues --- 0.01696 0.01734 0.02019 0.02102 0.02213 Eigenvalues --- 0.02481 0.02537 0.02889 0.03767 0.04247 Eigenvalues --- 0.06370 0.07506 0.09681 0.10335 0.10577 Eigenvalues --- 0.11616 0.11910 0.11991 0.12338 0.12631 Eigenvalues --- 0.14093 0.17248 0.17399 0.25439 0.33792 Eigenvalues --- 0.34830 0.36239 0.36314 0.37645 0.38338 Eigenvalues --- 0.38747 0.39376 0.39737 0.39819 0.42154 Eigenvalues --- 0.44979 0.515981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.15749 0.01904 0.00146 -0.34024 -0.04519 R6 R7 R8 R9 R10 1 -0.01153 -0.18941 -0.10684 -0.16076 0.00111 R11 R12 R13 R14 R15 1 -0.05951 0.03194 0.07533 -0.06272 0.03096 R16 R17 R18 R19 R20 1 -0.00505 -0.01467 0.08543 0.35880 0.08666 R21 R22 R23 R24 R25 1 0.15711 0.11386 -0.05262 0.16126 -0.01569 R26 R27 R28 R29 R30 1 -0.19397 0.03727 -0.07702 0.15802 0.01942 R31 R32 R33 R34 R35 1 0.00432 -0.16273 0.00057 -0.00210 -0.01323 A1 A2 A3 A4 A5 1 -0.05017 0.00009 0.00535 0.00501 -0.03202 A6 A7 A8 A9 A10 1 0.03001 -0.00223 0.05989 -0.00609 -0.04550 A11 A12 A13 A14 A15 1 0.00218 -0.00124 -0.00307 -0.03136 0.03441 A16 A17 A18 D1 D2 1 0.00176 0.06414 -0.01413 -0.06092 -0.08640 D3 D4 D5 D6 D7 1 0.22911 0.20363 0.21573 -0.09192 0.23664 D8 D9 D10 D11 D12 1 -0.07101 -0.08247 -0.08523 0.20274 0.19998 D13 D14 D15 D16 1 0.24287 -0.07465 0.24006 -0.07745 RFO step: Lambda0=7.003275640D-05 Lambda=-4.67738917D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.02578965 RMS(Int)= 0.00059641 Iteration 2 RMS(Cart)= 0.00051540 RMS(Int)= 0.00035264 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00035264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58627 -0.01330 0.00000 0.00031 0.00024 2.58651 R2 2.03541 0.00107 0.00000 -0.00006 0.00001 2.03542 R3 2.02019 -0.00220 0.00000 0.00047 0.00053 2.02073 R4 3.92257 0.00082 0.00000 -0.03520 -0.03508 3.88749 R5 4.57698 0.01198 0.00000 0.05217 0.05231 4.62929 R6 5.18603 0.01426 0.00000 0.08766 0.08762 5.27365 R7 4.78846 -0.00823 0.00000 -0.05320 -0.05345 4.73501 R8 4.42122 0.00870 0.00000 0.02678 0.02665 4.44787 R9 2.59456 -0.00882 0.00000 0.00113 0.00097 2.59553 R10 2.02181 -0.00243 0.00000 -0.00073 -0.00072 2.02109 R11 4.65862 0.00915 0.00000 0.03850 0.03863 4.69725 R12 4.59417 0.03278 0.00000 0.13121 0.13092 4.72509 R13 4.63905 0.01491 0.00000 0.05878 0.05882 4.69787 R14 4.87135 0.00760 0.00000 0.04031 0.04070 4.91206 R15 4.88455 0.00106 0.00000 0.00997 0.01024 4.89480 R16 2.02050 -0.00216 0.00000 0.00049 0.00057 2.02107 R17 2.03310 0.00094 0.00000 -0.00029 -0.00028 2.03283 R18 4.74455 0.01095 0.00000 0.04075 0.04081 4.78536 R19 3.83442 -0.00028 0.00000 -0.02515 -0.02499 3.80944 R20 4.30755 0.01159 0.00000 0.04887 0.04870 4.35625 R21 4.55901 -0.00883 0.00000 -0.03572 -0.03598 4.52303 R22 4.37072 0.00946 0.00000 0.03632 0.03616 4.40687 R23 5.01488 0.00466 0.00000 0.02294 0.02331 5.03819 R24 4.59599 -0.00876 0.00000 -0.03715 -0.03739 4.55860 R25 5.24514 0.01284 0.00000 0.08003 0.07999 5.32513 R26 4.79818 -0.00924 0.00000 -0.05742 -0.05767 4.74050 R27 4.81368 0.00240 0.00000 0.01791 0.01818 4.83186 R28 4.33514 0.01135 0.00000 0.04323 0.04309 4.37822 R29 2.58728 -0.01350 0.00000 -0.00002 -0.00010 2.58718 R30 2.03534 0.00099 0.00000 -0.00008 -0.00001 2.03533 R31 2.02218 -0.00216 0.00000 0.00071 0.00077 2.02295 R32 2.59446 -0.00844 0.00000 0.00143 0.00125 2.59572 R33 2.02041 -0.00272 0.00000 -0.00067 -0.00065 2.01976 R34 2.01871 -0.00220 0.00000 0.00028 0.00037 2.01908 R35 2.03154 0.00045 0.00000 -0.00036 -0.00034 2.03120 A1 2.11011 0.00063 0.00000 -0.00461 -0.00539 2.10472 A2 2.11800 -0.00248 0.00000 -0.00183 -0.00237 2.11564 A3 2.04093 0.00049 0.00000 -0.00379 -0.00434 2.03659 A4 2.13843 -0.00213 0.00000 -0.00805 -0.00885 2.12958 A5 2.04622 -0.00220 0.00000 -0.00101 -0.00103 2.04519 A6 2.08889 0.00286 0.00000 0.00317 0.00309 2.09198 A7 2.12430 -0.00105 0.00000 -0.00261 -0.00325 2.12105 A8 2.09599 -0.00162 0.00000 -0.00616 -0.00711 2.08888 A9 2.04638 0.00065 0.00000 -0.00331 -0.00395 2.04243 A10 2.11386 0.00082 0.00000 -0.00440 -0.00518 2.10868 A11 2.11568 -0.00241 0.00000 -0.00218 -0.00272 2.11296 A12 2.03905 0.00014 0.00000 -0.00382 -0.00437 2.03468 A13 2.13867 -0.00211 0.00000 -0.00804 -0.00884 2.12983 A14 2.04362 -0.00223 0.00000 -0.00123 -0.00126 2.04236 A15 2.09082 0.00281 0.00000 0.00312 0.00303 2.09386 A16 2.12847 -0.00068 0.00000 -0.00239 -0.00302 2.12545 A17 2.08992 -0.00229 0.00000 -0.00631 -0.00727 2.08265 A18 2.04926 0.00110 0.00000 -0.00293 -0.00355 2.04572 D1 -0.18644 -0.01209 0.00000 -0.06279 -0.06256 -0.24901 D2 3.10461 -0.00101 0.00000 -0.01775 -0.01779 3.08682 D3 3.14057 -0.00333 0.00000 0.00403 0.00422 -3.13840 D4 0.14844 0.00775 0.00000 0.04907 0.04899 0.19743 D5 -3.12384 0.00231 0.00000 0.00003 -0.00010 -3.12394 D6 0.21745 0.01433 0.00000 0.07259 0.07232 0.28977 D7 -0.13524 -0.00945 0.00000 -0.04645 -0.04641 -0.18165 D8 -3.07714 0.00256 0.00000 0.02611 0.02601 -3.05113 D9 -0.19165 -0.01236 0.00000 -0.06425 -0.06402 -0.25567 D10 3.10247 -0.00111 0.00000 -0.01838 -0.01842 3.08404 D11 3.13847 -0.00311 0.00000 0.00265 0.00282 3.14129 D12 0.14940 0.00813 0.00000 0.04852 0.04842 0.19782 D13 -3.12699 0.00226 0.00000 -0.00144 -0.00158 -3.12857 D14 0.20800 0.01363 0.00000 0.07051 0.07024 0.27825 D15 -0.14191 -0.00971 0.00000 -0.04891 -0.04889 -0.19079 D16 -3.09010 0.00165 0.00000 0.02304 0.02294 -3.06717 Item Value Threshold Converged? Maximum Force 0.032779 0.000450 NO RMS Force 0.008058 0.000300 NO Maximum Displacement 0.079140 0.001800 NO RMS Displacement 0.025827 0.001200 NO Predicted change in Energy=-1.662198D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.955142 3.484650 0.925269 2 6 0 -6.273972 3.648346 0.597718 3 6 0 -7.155009 4.298244 1.427113 4 1 0 -8.187502 4.407806 1.170606 5 1 0 -6.779764 4.920534 2.220291 6 1 0 -6.641070 3.096371 -0.241585 7 1 0 -4.515430 4.051520 1.728666 8 1 0 -4.279610 2.978956 0.268474 9 6 0 -5.380118 1.700155 1.856356 10 6 0 -6.160509 2.382211 2.750872 11 6 0 -7.489928 2.633931 2.514131 12 1 0 -8.092405 3.176818 3.209746 13 1 0 -8.001616 2.082385 1.746468 14 1 0 -5.658970 2.874769 3.555984 15 1 0 -5.824837 1.138200 1.052322 16 1 0 -4.345334 1.512787 2.056570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368721 0.000000 3 C 2.398582 1.373496 0.000000 4 H 3.370542 2.136955 1.069505 0.000000 5 H 2.658588 2.122977 1.075725 1.829332 0.000000 6 H 2.086782 1.069517 2.119714 2.470950 3.067188 7 H 1.077096 2.129333 2.668180 3.731285 2.474690 8 H 1.069322 2.129310 3.369107 4.257590 3.718882 9 C 2.057171 2.485678 3.175620 3.960181 3.530199 10 C 2.449716 2.500408 2.532302 3.272457 2.666098 11 C 3.110200 2.486006 2.015867 2.332017 2.412308 12 H 3.893073 3.217410 2.305231 2.383792 2.396371 13 H 3.452784 2.599348 2.393483 2.402863 3.126103 14 H 2.790697 3.118971 2.965890 3.799171 2.688012 15 H 2.505661 2.590216 3.449015 4.035653 4.072111 16 H 2.353710 3.226221 4.006154 4.891659 4.191181 6 7 8 9 10 6 H 0.000000 7 H 3.051646 0.000000 8 H 2.418768 1.827064 0.000000 9 C 2.817939 2.508567 2.316856 0.000000 10 C 3.113802 2.556909 3.171149 1.369076 0.000000 11 C 2.920340 3.387352 3.932958 2.399147 1.373595 12 H 3.744934 3.969062 4.819506 3.371751 2.138735 13 H 2.613735 4.003911 4.103856 2.651495 2.118584 14 H 3.928760 2.455915 3.566681 2.084757 1.068812 15 H 2.484928 3.264876 2.527949 1.077051 2.131973 16 H 3.613815 2.565467 2.313279 1.070500 2.129041 11 12 13 14 15 11 C 0.000000 12 H 1.068450 0.000000 13 H 1.074865 1.829538 0.000000 14 H 2.120346 2.476433 3.064345 0.000000 15 H 2.673317 3.735278 2.472183 3.051476 0.000000 16 H 3.369688 4.259033 3.713355 2.414307 1.826953 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 -0.991236 -1.159253 0.300870 2 6 0 0.191560 -1.170923 -0.387791 3 6 0 1.374402 -0.778936 0.189897 4 1 0 2.291531 -0.776025 -0.360292 5 1 0 1.446735 -0.709010 1.260907 6 1 0 0.139680 -1.321713 -1.445353 7 1 0 -1.000052 -1.062052 1.373535 8 1 0 -1.904385 -1.469956 -0.160727 9 6 0 -1.351400 0.775788 -0.297335 10 6 0 -0.232381 1.168378 0.386799 11 6 0 1.013265 1.167182 -0.192103 12 1 0 1.885595 1.463251 0.349163 13 1 0 1.096593 1.103622 -1.261847 14 1 0 -0.330144 1.299709 1.442997 15 1 0 -1.335970 0.676184 -1.369659 16 1 0 -2.314842 0.782575 0.169252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6241665 4.4678938 2.7150800 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 237.6030667784 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) = -231.576967218 A.U. after 14 cycles Convg = 0.5353D-08 -V/T = 1.9999 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008439889 -0.012205544 -0.011514247 2 6 0.014607881 0.058995866 -0.054063157 3 6 -0.003442803 -0.020651522 0.001721056 4 1 -0.000193635 0.008584558 -0.006167585 5 1 -0.002222428 0.003870670 -0.004937164 6 1 -0.004103458 0.001141274 -0.004106189 7 1 0.000707016 -0.001043102 -0.004445577 8 1 0.003385125 0.007738091 -0.007212066 9 6 0.005889279 0.014807240 0.010993230 10 6 -0.008161861 -0.060452716 0.051221994 11 6 0.007861809 0.017693829 -0.001485913 12 1 -0.003644969 -0.008478040 0.008537550 13 1 -0.003057068 -0.003398784 0.006780076 14 1 -0.001471830 0.001093118 0.006313580 15 1 0.002538082 -0.000186082 0.003397563 16 1 -0.000251253 -0.007508855 0.004966851 ------------------------------------------------------------------- Cartesian Forces: Max 0.060452716 RMS 0.017801321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025901182 RMS 0.006463670 Search for a saddle point. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.07824 0.00776 0.00860 0.01383 0.01584 Eigenvalues --- 0.01690 0.01732 0.02028 0.02142 0.02209 Eigenvalues --- 0.02478 0.02532 0.02968 0.03755 0.04243 Eigenvalues --- 0.06293 0.07380 0.09557 0.10174 0.10520 Eigenvalues --- 0.11493 0.11740 0.11793 0.12221 0.12547 Eigenvalues --- 0.14022 0.17209 0.17263 0.25414 0.33729 Eigenvalues --- 0.34787 0.36171 0.36273 0.37521 0.38251 Eigenvalues --- 0.38715 0.39279 0.39695 0.39779 0.42060 Eigenvalues --- 0.44945 0.514331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.15774 0.01917 0.00113 -0.33922 -0.04602 R6 R7 R8 R9 R10 1 -0.01306 -0.18858 -0.10625 -0.16161 0.00117 R11 R12 R13 R14 R15 1 -0.06086 0.02962 0.07602 -0.06230 0.03133 R16 R17 R18 R19 R20 1 -0.00466 -0.01473 0.08724 0.36051 0.08522 R21 R22 R23 R24 R25 1 0.15879 0.11296 -0.05212 0.16278 -0.01714 R26 R27 R28 R29 R30 1 -0.19315 0.03738 -0.07676 0.15858 0.01947 R31 R32 R33 R34 R35 1 0.00394 -0.16321 0.00062 -0.00164 -0.01352 A1 A2 A3 A4 A5 1 -0.05528 -0.00550 0.00002 0.00520 -0.03145 A6 A7 A8 A9 A10 1 0.03026 0.00413 0.06653 0.00049 -0.05058 A11 A12 A13 A14 A15 1 -0.00321 -0.00644 -0.00256 -0.03134 0.03402 A16 A17 A18 D1 D2 1 0.00832 0.07096 -0.00726 -0.05915 -0.08580 D3 D4 D5 D6 D7 1 0.22782 0.20116 0.21529 -0.09255 0.23589 D8 D9 D10 D11 D12 1 -0.07195 -0.08032 -0.08473 0.20187 0.19746 D13 D14 D15 D16 1 0.24229 -0.07571 0.23947 -0.07854 RFO step: Lambda0=4.341719640D-05 Lambda=-3.71200127D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.02527174 RMS(Int)= 0.00057566 Iteration 2 RMS(Cart)= 0.00047273 RMS(Int)= 0.00034733 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00034733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58651 -0.00822 0.00000 0.00295 0.00287 2.58938 R2 2.03542 0.00051 0.00000 -0.00071 -0.00064 2.03477 R3 2.02073 -0.00126 0.00000 0.00128 0.00133 2.02206 R4 3.88749 -0.00047 0.00000 -0.03577 -0.03559 3.85189 R5 4.62929 0.01001 0.00000 0.05329 0.05341 4.68271 R6 5.27365 0.01277 0.00000 0.09317 0.09308 5.36674 R7 4.73501 -0.00735 0.00000 -0.05476 -0.05502 4.68000 R8 4.44787 0.00672 0.00000 0.02518 0.02508 4.47295 R9 2.59553 -0.00511 0.00000 0.00394 0.00386 2.59939 R10 2.02109 -0.00153 0.00000 0.00026 0.00031 2.02140 R11 4.69725 0.00767 0.00000 0.04010 0.04021 4.73746 R12 4.72509 0.02590 0.00000 0.12533 0.12504 4.85013 R13 4.69787 0.01200 0.00000 0.05593 0.05593 4.75380 R14 4.91206 0.00691 0.00000 0.04505 0.04535 4.95741 R15 4.89480 0.00136 0.00000 0.01608 0.01640 4.91119 R16 2.02107 -0.00120 0.00000 0.00127 0.00131 2.02238 R17 2.03283 0.00044 0.00000 -0.00055 -0.00051 2.03232 R18 4.78536 0.00878 0.00000 0.03862 0.03864 4.82400 R19 3.80944 -0.00115 0.00000 -0.02597 -0.02583 3.78361 R20 4.35625 0.00927 0.00000 0.04628 0.04621 4.40247 R21 4.52303 -0.00713 0.00000 -0.03141 -0.03167 4.49136 R22 4.40687 0.00741 0.00000 0.03403 0.03396 4.44083 R23 5.03819 0.00429 0.00000 0.02668 0.02697 5.06517 R24 4.55860 -0.00714 0.00000 -0.03369 -0.03393 4.52467 R25 5.32513 0.01156 0.00000 0.08558 0.08550 5.41063 R26 4.74050 -0.00817 0.00000 -0.05866 -0.05893 4.68158 R27 4.83186 0.00256 0.00000 0.02436 0.02467 4.85653 R28 4.37822 0.00905 0.00000 0.04133 0.04122 4.41945 R29 2.58718 -0.00837 0.00000 0.00256 0.00248 2.58966 R30 2.03533 0.00047 0.00000 -0.00069 -0.00063 2.03470 R31 2.02295 -0.00127 0.00000 0.00129 0.00134 2.02429 R32 2.59572 -0.00484 0.00000 0.00422 0.00412 2.59984 R33 2.01976 -0.00170 0.00000 0.00044 0.00048 2.02024 R34 2.01908 -0.00120 0.00000 0.00128 0.00131 2.02039 R35 2.03120 0.00012 0.00000 -0.00052 -0.00047 2.03073 A1 2.10472 0.00013 0.00000 -0.00560 -0.00639 2.09833 A2 2.11564 -0.00186 0.00000 -0.00331 -0.00385 2.11179 A3 2.03659 0.00003 0.00000 -0.00506 -0.00561 2.03098 A4 2.12958 -0.00191 0.00000 -0.00739 -0.00814 2.12144 A5 2.04519 -0.00145 0.00000 0.00013 0.00013 2.04532 A6 2.09198 0.00182 0.00000 -0.00006 -0.00013 2.09185 A7 2.12105 -0.00096 0.00000 -0.00523 -0.00590 2.11515 A8 2.08888 -0.00153 0.00000 -0.00588 -0.00680 2.08207 A9 2.04243 0.00005 0.00000 -0.00558 -0.00627 2.03615 A10 2.10868 0.00022 0.00000 -0.00577 -0.00656 2.10213 A11 2.11296 -0.00180 0.00000 -0.00337 -0.00390 2.10906 A12 2.03468 -0.00020 0.00000 -0.00492 -0.00547 2.02922 A13 2.12983 -0.00191 0.00000 -0.00743 -0.00818 2.12165 A14 2.04236 -0.00145 0.00000 0.00014 0.00012 2.04248 A15 2.09386 0.00175 0.00000 -0.00031 -0.00039 2.09346 A16 2.12545 -0.00073 0.00000 -0.00543 -0.00610 2.11935 A17 2.08265 -0.00193 0.00000 -0.00548 -0.00641 2.07624 A18 2.04572 0.00037 0.00000 -0.00542 -0.00611 2.03961 D1 -0.24901 -0.01014 0.00000 -0.06281 -0.06259 -0.31160 D2 3.08682 -0.00129 0.00000 -0.02003 -0.01999 3.06683 D3 -3.13840 -0.00215 0.00000 0.00386 0.00396 -3.13443 D4 0.19743 0.00671 0.00000 0.04664 0.04656 0.24400 D5 -3.12394 0.00142 0.00000 -0.00127 -0.00133 -3.12526 D6 0.28977 0.01198 0.00000 0.07171 0.07146 0.36123 D7 -0.18165 -0.00804 0.00000 -0.04518 -0.04504 -0.22669 D8 -3.05113 0.00252 0.00000 0.02781 0.02775 -3.02339 D9 -0.25567 -0.01035 0.00000 -0.06388 -0.06365 -0.31932 D10 3.08404 -0.00137 0.00000 -0.02042 -0.02037 3.06368 D11 3.14129 -0.00202 0.00000 0.00248 0.00257 -3.13933 D12 0.19782 0.00696 0.00000 0.04594 0.04585 0.24367 D13 -3.12857 0.00134 0.00000 -0.00262 -0.00267 -3.13124 D14 0.27825 0.01145 0.00000 0.07047 0.07022 0.34846 D15 -0.19079 -0.00827 0.00000 -0.04731 -0.04717 -0.23797 D16 -3.06717 0.00184 0.00000 0.02577 0.02571 -3.04145 Item Value Threshold Converged? Maximum Force 0.025901 0.000450 NO RMS Force 0.006464 0.000300 NO Maximum Displacement 0.075201 0.001800 NO RMS Displacement 0.025292 0.001200 NO Predicted change in Energy=-1.356217D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.961292 3.471341 0.914723 2 6 0 -6.272881 3.665022 0.568636 3 6 0 -7.158189 4.283735 1.420414 4 1 0 -8.184872 4.418798 1.150218 5 1 0 -6.779835 4.911002 2.207810 6 1 0 -6.638452 3.128324 -0.281379 7 1 0 -4.523492 4.038087 1.718795 8 1 0 -4.278620 2.994759 0.242575 9 6 0 -5.375006 1.716248 1.865142 10 6 0 -6.161928 2.366269 2.779576 11 6 0 -7.484574 2.644489 2.522752 12 1 0 -8.094120 3.160030 3.233906 13 1 0 -7.995346 2.085441 1.760273 14 1 0 -5.664004 2.846707 3.594531 15 1 0 -5.821685 1.153793 1.062996 16 1 0 -4.346922 1.503637 2.078033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370239 0.000000 3 C 2.396260 1.375536 0.000000 4 H 3.368175 2.135913 1.070200 0.000000 5 H 2.655522 2.120462 1.075457 1.826170 0.000000 6 H 2.088346 1.069679 2.121603 2.471075 3.064962 7 H 1.076755 2.126595 2.662893 3.724772 2.468238 8 H 1.070026 2.129001 3.367593 4.255645 3.713517 9 C 2.038335 2.506956 3.157453 3.963615 3.506768 10 C 2.477981 2.566579 2.552750 3.310587 2.680371 11 C 3.104254 2.515602 2.002199 2.349987 2.394352 12 H 3.910260 3.267352 2.329685 2.436080 2.417875 13 H 3.441098 2.623348 2.376727 2.419223 3.108303 14 H 2.839955 3.193182 3.004067 3.847196 2.725690 15 H 2.476547 2.598892 3.422064 4.031441 4.042928 16 H 2.366981 3.264841 4.008070 4.908042 4.188800 6 7 8 9 10 6 H 0.000000 7 H 3.049823 0.000000 8 H 2.420986 1.824205 0.000000 9 C 2.863182 2.477384 2.338670 0.000000 10 C 3.190181 2.569962 3.221525 1.370388 0.000000 11 C 2.968698 3.369936 3.949688 2.396739 1.375775 12 H 3.804893 3.976925 4.851126 3.369214 2.137718 13 H 2.664040 3.983505 4.116348 2.648298 2.116427 14 H 4.006438 2.497707 3.629989 2.086204 1.069066 15 H 2.524525 3.230252 2.538364 1.076715 2.128969 16 H 3.668453 2.565866 2.365802 1.071207 2.128508 11 12 13 14 15 11 C 0.000000 12 H 1.069145 0.000000 13 H 1.074615 1.826497 0.000000 14 H 2.122282 2.476628 3.062546 0.000000 15 H 2.668007 3.728512 2.465556 3.049507 0.000000 16 H 3.368112 4.256898 3.708162 2.416260 1.824176 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 -0.988834 -1.154401 0.307411 2 6 0 0.202648 -1.211266 -0.366897 3 6 0 1.372619 -0.761901 0.199972 4 1 0 2.297480 -0.795408 -0.337464 5 1 0 1.439016 -0.673486 1.269730 6 1 0 0.160661 -1.406158 -1.417833 7 1 0 -1.001002 -1.029898 1.376875 8 1 0 -1.892646 -1.512494 -0.139632 9 6 0 -1.349614 0.756311 -0.304006 10 6 0 -0.242657 1.207843 0.365867 11 6 0 1.009710 1.165651 -0.202070 12 1 0 1.873243 1.509863 0.326039 13 1 0 1.094152 1.084612 -1.270292 14 1 0 -0.346990 1.380350 1.415752 15 1 0 -1.327436 0.632669 -1.373368 16 1 0 -2.319706 0.796532 0.148527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5928780 4.4537706 2.6896081 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 237.0392161823 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) = -231.590476349 A.U. after 12 cycles Convg = 0.2474D-08 -V/T = 2.0001 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005863033 -0.011058304 -0.009187786 2 6 0.011587602 0.047029597 -0.042807805 3 6 -0.002965835 -0.017026981 0.002393289 4 1 -0.000379590 0.006990282 -0.004711739 5 1 -0.002274253 0.003775760 -0.004314575 6 1 -0.003972783 0.001394509 -0.004322755 7 1 0.000953139 -0.000798530 -0.004166996 8 1 0.003022987 0.006154377 -0.005756158 9 6 0.006056798 0.012084881 0.008213056 10 6 -0.006799686 -0.047931315 0.040625938 11 6 0.006176737 0.015039128 -0.002228570 12 1 -0.003284296 -0.006668899 0.006808188 13 1 -0.003193664 -0.003203672 0.006196757 14 1 -0.001504937 0.000759265 0.006452004 15 1 0.002508296 -0.000441318 0.003043382 16 1 -0.000067481 -0.006098781 0.003763770 ------------------------------------------------------------------- Cartesian Forces: Max 0.047931315 RMS 0.014255450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019952415 RMS 0.005094292 Search for a saddle point. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.07787 0.00856 0.00882 0.01356 0.01583 Eigenvalues --- 0.01687 0.01730 0.02027 0.02178 0.02213 Eigenvalues --- 0.02475 0.02526 0.03068 0.03741 0.04246 Eigenvalues --- 0.06227 0.07202 0.09395 0.09950 0.10452 Eigenvalues --- 0.11356 0.11511 0.11591 0.12087 0.12453 Eigenvalues --- 0.13939 0.17088 0.17183 0.25378 0.33657 Eigenvalues --- 0.34737 0.36078 0.36225 0.37378 0.38149 Eigenvalues --- 0.38671 0.39164 0.39624 0.39756 0.41956 Eigenvalues --- 0.44906 0.512341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.15794 0.01928 0.00082 -0.33841 -0.04695 R6 R7 R8 R9 R10 1 -0.01447 -0.18792 -0.10577 -0.16240 0.00119 R11 R12 R13 R14 R15 1 -0.06230 0.02742 0.07663 -0.06199 0.03145 R16 R17 R18 R19 R20 1 -0.00424 -0.01475 0.08890 0.36196 0.08380 R21 R22 R23 R24 R25 1 0.16026 0.11202 -0.05170 0.16410 -0.01853 R26 R27 R28 R29 R30 1 -0.19250 0.03723 -0.07662 0.15904 0.01950 R31 R32 R33 R34 R35 1 0.00357 -0.16370 0.00061 -0.00116 -0.01375 A1 A2 A3 A4 A5 1 -0.06044 -0.01090 -0.00547 0.00515 -0.03079 A6 A7 A8 A9 A10 1 0.03066 0.01074 0.07322 0.00735 -0.05565 A11 A12 A13 A14 A15 1 -0.00840 -0.01174 -0.00231 -0.03124 0.03384 A16 A17 A18 D1 D2 1 0.01521 0.07791 -0.00004 -0.05729 -0.08509 D3 D4 D5 D6 D7 1 0.22649 0.19870 0.21458 -0.09280 0.23485 D8 D9 D10 D11 D12 1 -0.07254 -0.07813 -0.08406 0.20085 0.19492 D13 D14 D15 D16 1 0.24145 -0.07639 0.23858 -0.07926 RFO step: Lambda0=2.675785012D-05 Lambda=-2.81267228D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.02504336 RMS(Int)= 0.00054740 Iteration 2 RMS(Cart)= 0.00042826 RMS(Int)= 0.00033406 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00033406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58938 -0.00482 0.00000 0.00483 0.00477 2.59414 R2 2.03477 0.00013 0.00000 -0.00116 -0.00109 2.03369 R3 2.02206 -0.00062 0.00000 0.00189 0.00192 2.02398 R4 3.85189 -0.00106 0.00000 -0.03415 -0.03392 3.81797 R5 4.68271 0.00816 0.00000 0.05539 0.05548 4.73818 R6 5.36674 0.01102 0.00000 0.09974 0.09962 5.46636 R7 4.68000 -0.00625 0.00000 -0.05443 -0.05470 4.62529 R8 4.47295 0.00504 0.00000 0.02395 0.02390 4.49685 R9 2.59939 -0.00269 0.00000 0.00602 0.00600 2.60539 R10 2.02140 -0.00091 0.00000 0.00112 0.00119 2.02259 R11 4.73746 0.00630 0.00000 0.04278 0.04285 4.78031 R12 4.85013 0.01995 0.00000 0.12006 0.11978 4.96991 R13 4.75380 0.00934 0.00000 0.05337 0.05333 4.80713 R14 4.95741 0.00604 0.00000 0.04985 0.05006 5.00747 R15 4.91119 0.00165 0.00000 0.02434 0.02469 4.93588 R16 2.02238 -0.00052 0.00000 0.00191 0.00191 2.02430 R17 2.03232 0.00012 0.00000 -0.00060 -0.00054 2.03178 R18 4.82400 0.00680 0.00000 0.03693 0.03692 4.86092 R19 3.78361 -0.00150 0.00000 -0.02485 -0.02472 3.75889 R20 4.40247 0.00713 0.00000 0.04308 0.04309 4.44556 R21 4.49136 -0.00543 0.00000 -0.02488 -0.02511 4.46625 R22 4.44083 0.00560 0.00000 0.03166 0.03166 4.47249 R23 5.06517 0.00381 0.00000 0.03052 0.03073 5.09590 R24 4.52467 -0.00551 0.00000 -0.02829 -0.02852 4.49615 R25 5.41063 0.01002 0.00000 0.09211 0.09198 5.50261 R26 4.68158 -0.00689 0.00000 -0.05775 -0.05804 4.62354 R27 4.85653 0.00267 0.00000 0.03302 0.03336 4.88988 R28 4.41945 0.00697 0.00000 0.03926 0.03921 4.45865 R29 2.58966 -0.00490 0.00000 0.00449 0.00442 2.59408 R30 2.03470 0.00012 0.00000 -0.00111 -0.00105 2.03365 R31 2.02429 -0.00069 0.00000 0.00167 0.00170 2.02599 R32 2.59984 -0.00252 0.00000 0.00620 0.00617 2.60601 R33 2.02024 -0.00101 0.00000 0.00136 0.00142 2.02167 R34 2.02039 -0.00048 0.00000 0.00211 0.00211 2.02250 R35 2.03073 -0.00008 0.00000 -0.00048 -0.00042 2.03031 A1 2.09833 -0.00015 0.00000 -0.00612 -0.00690 2.09143 A2 2.11179 -0.00140 0.00000 -0.00464 -0.00515 2.10664 A3 2.03098 -0.00029 0.00000 -0.00659 -0.00712 2.02386 A4 2.12144 -0.00163 0.00000 -0.00678 -0.00747 2.11397 A5 2.04532 -0.00089 0.00000 0.00131 0.00133 2.04665 A6 2.09185 0.00104 0.00000 -0.00291 -0.00296 2.08888 A7 2.11515 -0.00088 0.00000 -0.00750 -0.00815 2.10700 A8 2.08207 -0.00132 0.00000 -0.00525 -0.00610 2.07597 A9 2.03615 -0.00041 0.00000 -0.00815 -0.00885 2.02730 A10 2.10213 -0.00013 0.00000 -0.00654 -0.00730 2.09483 A11 2.10906 -0.00134 0.00000 -0.00445 -0.00494 2.10412 A12 2.02922 -0.00044 0.00000 -0.00635 -0.00687 2.02235 A13 2.12165 -0.00163 0.00000 -0.00685 -0.00755 2.11410 A14 2.04248 -0.00087 0.00000 0.00147 0.00147 2.04395 A15 2.09346 0.00097 0.00000 -0.00327 -0.00332 2.09014 A16 2.11935 -0.00074 0.00000 -0.00802 -0.00868 2.11067 A17 2.07624 -0.00155 0.00000 -0.00446 -0.00534 2.07091 A18 2.03961 -0.00020 0.00000 -0.00824 -0.00896 2.03065 D1 -0.31160 -0.00821 0.00000 -0.06281 -0.06261 -0.37421 D2 3.06683 -0.00135 0.00000 -0.02272 -0.02262 3.04421 D3 -3.13443 -0.00140 0.00000 0.00226 0.00226 -3.13217 D4 0.24400 0.00546 0.00000 0.04234 0.04226 0.28625 D5 -3.12526 0.00084 0.00000 -0.00135 -0.00133 -3.12659 D6 0.36123 0.00965 0.00000 0.07019 0.06997 0.43120 D7 -0.22669 -0.00647 0.00000 -0.04194 -0.04173 -0.26842 D8 -3.02339 0.00234 0.00000 0.02960 0.02957 -2.99381 D9 -0.31932 -0.00835 0.00000 -0.06334 -0.06313 -0.38245 D10 3.06368 -0.00141 0.00000 -0.02281 -0.02269 3.04099 D11 -3.13933 -0.00131 0.00000 0.00112 0.00112 -3.13820 D12 0.24367 0.00563 0.00000 0.04165 0.04157 0.28524 D13 -3.13124 0.00076 0.00000 -0.00228 -0.00225 -3.13349 D14 0.34846 0.00927 0.00000 0.06997 0.06974 0.41820 D15 -0.23797 -0.00664 0.00000 -0.04335 -0.04312 -0.28109 D16 -3.04145 0.00187 0.00000 0.02889 0.02887 -3.01258 Item Value Threshold Converged? Maximum Force 0.019952 0.000450 NO RMS Force 0.005094 0.000300 NO Maximum Displacement 0.073670 0.001800 NO RMS Displacement 0.025058 0.001200 NO Predicted change in Energy=-1.068585D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.966388 3.456835 0.902152 2 6 0 -6.271600 3.682361 0.541550 3 6 0 -7.160892 4.270665 1.415568 4 1 0 -8.181442 4.431211 1.132378 5 1 0 -6.780733 4.903583 2.197163 6 1 0 -6.639264 3.162978 -0.319043 7 1 0 -4.527115 4.023656 1.704597 8 1 0 -4.279043 3.007152 0.214784 9 6 0 -5.367465 1.732162 1.875084 10 6 0 -6.164345 2.350044 2.806529 11 6 0 -7.480626 2.654002 2.529459 12 1 0 -8.097018 3.142416 3.255383 13 1 0 -7.992096 2.087343 1.773406 14 1 0 -5.673829 2.819087 3.633516 15 1 0 -5.813192 1.166913 1.075120 16 1 0 -4.346170 1.497276 2.101355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372761 0.000000 3 C 2.396197 1.378713 0.000000 4 H 3.367341 2.134796 1.071212 0.000000 5 H 2.657438 2.119352 1.075173 1.821782 0.000000 6 H 2.091933 1.070307 2.123192 2.468472 3.062844 7 H 1.076181 2.124238 2.661077 3.721242 2.468944 8 H 1.071043 2.129076 3.367996 4.254250 3.712778 9 C 2.020385 2.529633 3.141900 3.969250 3.486971 10 C 2.507337 2.629962 2.572289 3.347047 2.696632 11 C 3.100655 2.543825 1.989116 2.366738 2.379262 12 H 3.929046 3.314903 2.352488 2.485009 2.440112 13 H 3.433585 2.649841 2.363440 2.437311 3.094863 14 H 2.892671 3.265398 3.039363 3.891370 2.762873 15 H 2.447599 2.611956 3.400806 4.033303 4.019679 16 H 2.379629 3.303766 4.010568 4.925059 4.187983 6 7 8 9 10 6 H 0.000000 7 H 3.049108 0.000000 8 H 2.424849 1.820539 0.000000 9 C 2.911855 2.446670 2.359418 0.000000 10 C 3.264294 2.587615 3.271589 1.372729 0.000000 11 C 3.013455 3.358507 3.966429 2.396548 1.379041 12 H 3.860311 3.990705 4.882671 3.368160 2.136481 13 H 2.713944 3.969904 4.130631 2.650506 2.115900 14 H 4.083265 2.546893 3.697096 2.089820 1.069820 15 H 2.571062 3.195499 2.545637 1.076161 2.126238 16 H 3.727086 2.563738 2.417309 1.072107 2.128437 11 12 13 14 15 11 C 0.000000 12 H 1.070259 0.000000 13 H 1.074393 1.822209 0.000000 14 H 2.123843 2.473737 3.061017 0.000000 15 H 2.665871 3.724517 2.466256 3.048687 0.000000 16 H 3.368397 4.255248 3.707899 2.420203 1.820564 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 -0.984760 -1.154426 0.308813 2 6 0 0.217981 -1.248470 -0.346200 3 6 0 1.373489 -0.741480 0.209327 4 1 0 2.306205 -0.806200 -0.313499 5 1 0 1.435231 -0.637839 1.277710 6 1 0 0.190789 -1.484328 -1.389842 7 1 0 -1.003767 -1.008684 1.374910 8 1 0 -1.876807 -1.558247 -0.125138 9 6 0 -1.351660 0.734873 -0.305916 10 6 0 -0.255838 1.244342 0.345237 11 6 0 1.003660 1.167206 -0.211064 12 1 0 1.856931 1.558904 0.302703 13 1 0 1.090857 1.073565 -1.277810 14 1 0 -0.363511 1.456384 1.388290 15 1 0 -1.326001 0.591580 -1.372186 16 1 0 -2.327153 0.802598 0.133676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5853982 4.4131259 2.6607741 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 236.4022187824 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) = -231.601124111 A.U. after 12 cycles Convg = 0.2632D-08 -V/T = 2.0004 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003892420 -0.008766278 -0.007354297 2 6 0.008802494 0.035908983 -0.032348241 3 6 -0.002205756 -0.013125623 0.002362816 4 1 -0.000468101 0.005337648 -0.003337952 5 1 -0.002110494 0.003508320 -0.003570790 6 1 -0.003512705 0.001609920 -0.004168069 7 1 0.001192694 -0.000401841 -0.003719932 8 1 0.002470452 0.004530682 -0.004292885 9 6 0.005377141 0.008916882 0.006262114 10 6 -0.005440986 -0.036354979 0.030755716 11 6 0.004733422 0.011744086 -0.002329093 12 1 -0.002758521 -0.004885770 0.005057775 13 1 -0.003084216 -0.002925954 0.005360376 14 1 -0.001470931 0.000299778 0.006078039 15 1 0.002309479 -0.000791181 0.002581718 16 1 0.000058449 -0.004604673 0.002662704 ------------------------------------------------------------------- Cartesian Forces: Max 0.036354979 RMS 0.010896188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014763150 RMS 0.003869437 Search for a saddle point. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.07742 0.00857 0.00921 0.01315 0.01581 Eigenvalues --- 0.01685 0.01728 0.02020 0.02181 0.02242 Eigenvalues --- 0.02473 0.02519 0.03180 0.03725 0.04255 Eigenvalues --- 0.06164 0.06982 0.09199 0.09670 0.10369 Eigenvalues --- 0.11203 0.11262 0.11393 0.11947 0.12354 Eigenvalues --- 0.13848 0.16919 0.17133 0.25336 0.33579 Eigenvalues --- 0.34682 0.35966 0.36170 0.37229 0.38038 Eigenvalues --- 0.38615 0.39041 0.39536 0.39744 0.41846 Eigenvalues --- 0.44866 0.510041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.15802 0.01938 0.00050 -0.33741 -0.04835 R6 R7 R8 R9 R10 1 -0.01657 -0.18706 -0.10547 -0.16321 0.00117 R11 R12 R13 R14 R15 1 -0.06410 0.02459 0.07700 -0.06209 0.03120 R16 R17 R18 R19 R20 1 -0.00380 -0.01473 0.09033 0.36344 0.08217 R21 R22 R23 R24 R25 1 0.16169 0.11086 -0.05153 0.16543 -0.02061 R26 R27 R28 R29 R30 1 -0.19164 0.03666 -0.07681 0.15935 0.01951 R31 R32 R33 R34 R35 1 0.00318 -0.16423 0.00055 -0.00067 -0.01393 A1 A2 A3 A4 A5 1 -0.06548 -0.01598 -0.01089 0.00493 -0.03009 A6 A7 A8 A9 A10 1 0.03123 0.01744 0.07980 0.01439 -0.06056 A11 A12 A13 A14 A15 1 -0.01326 -0.01694 -0.00223 -0.03106 0.03387 A16 A17 A18 D1 D2 1 0.02228 0.08483 0.00745 -0.05487 -0.08402 D3 D4 D5 D6 D7 1 0.22510 0.19594 0.21365 -0.09326 0.23384 D8 D9 D10 D11 D12 1 -0.07308 -0.07542 -0.08303 0.19970 0.19209 D13 D14 D15 D16 1 0.24038 -0.07724 0.23771 -0.07991 RFO step: Lambda0=1.986710315D-05 Lambda=-1.98234290D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.02525714 RMS(Int)= 0.00050325 Iteration 2 RMS(Cart)= 0.00038227 RMS(Int)= 0.00030327 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00030327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59414 -0.00265 0.00000 0.00631 0.00629 2.60043 R2 2.03369 -0.00011 0.00000 -0.00136 -0.00128 2.03241 R3 2.02398 -0.00023 0.00000 0.00229 0.00228 2.02626 R4 3.81797 -0.00108 0.00000 -0.02957 -0.02928 3.78869 R5 4.73818 0.00642 0.00000 0.05867 0.05870 4.79688 R6 5.46636 0.00908 0.00000 0.10798 0.10781 5.57417 R7 4.62529 -0.00495 0.00000 -0.05098 -0.05127 4.57402 R8 4.49685 0.00364 0.00000 0.02338 0.02340 4.52025 R9 2.60539 -0.00118 0.00000 0.00730 0.00735 2.61274 R10 2.02259 -0.00051 0.00000 0.00186 0.00196 2.02455 R11 4.78031 0.00502 0.00000 0.04680 0.04683 4.82714 R12 4.96991 0.01476 0.00000 0.11479 0.11453 5.08444 R13 4.80713 0.00694 0.00000 0.05146 0.05141 4.85854 R14 5.00747 0.00502 0.00000 0.05466 0.05479 5.06226 R15 4.93588 0.00184 0.00000 0.03573 0.03609 4.97197 R16 2.02430 -0.00007 0.00000 0.00239 0.00235 2.02665 R17 2.03178 -0.00007 0.00000 -0.00049 -0.00042 2.03136 R18 4.86092 0.00505 0.00000 0.03619 0.03616 4.89708 R19 3.75889 -0.00144 0.00000 -0.02024 -0.02011 3.73877 R20 4.44556 0.00517 0.00000 0.03926 0.03934 4.48490 R21 4.46625 -0.00380 0.00000 -0.01512 -0.01532 4.45093 R22 4.47249 0.00400 0.00000 0.02938 0.02945 4.50194 R23 5.09590 0.00320 0.00000 0.03447 0.03458 5.13048 R24 4.49615 -0.00395 0.00000 -0.01994 -0.02013 4.47602 R25 5.50261 0.00828 0.00000 0.10019 0.10001 5.60262 R26 4.62354 -0.00541 0.00000 -0.05339 -0.05369 4.56984 R27 4.88988 0.00267 0.00000 0.04494 0.04527 4.93516 R28 4.45865 0.00512 0.00000 0.03722 0.03724 4.49589 R29 2.59408 -0.00267 0.00000 0.00608 0.00606 2.60014 R30 2.03365 -0.00010 0.00000 -0.00129 -0.00122 2.03243 R31 2.02599 -0.00032 0.00000 0.00187 0.00186 2.02785 R32 2.60601 -0.00109 0.00000 0.00734 0.00738 2.61339 R33 2.02167 -0.00057 0.00000 0.00214 0.00223 2.02390 R34 2.02250 -0.00001 0.00000 0.00276 0.00272 2.02521 R35 2.03031 -0.00018 0.00000 -0.00027 -0.00020 2.03011 A1 2.09143 -0.00024 0.00000 -0.00614 -0.00686 2.08457 A2 2.10664 -0.00103 0.00000 -0.00570 -0.00613 2.10051 A3 2.02386 -0.00047 0.00000 -0.00813 -0.00861 2.01525 A4 2.11397 -0.00130 0.00000 -0.00591 -0.00655 2.10742 A5 2.04665 -0.00049 0.00000 0.00249 0.00256 2.04921 A6 2.08888 0.00051 0.00000 -0.00532 -0.00534 2.08354 A7 2.10700 -0.00074 0.00000 -0.00909 -0.00964 2.09735 A8 2.07597 -0.00105 0.00000 -0.00405 -0.00477 2.07120 A9 2.02730 -0.00068 0.00000 -0.01052 -0.01117 2.01613 A10 2.09483 -0.00025 0.00000 -0.00669 -0.00740 2.08743 A11 2.10412 -0.00097 0.00000 -0.00529 -0.00570 2.09842 A12 2.02235 -0.00056 0.00000 -0.00786 -0.00832 2.01403 A13 2.11410 -0.00130 0.00000 -0.00602 -0.00665 2.10745 A14 2.04395 -0.00045 0.00000 0.00276 0.00282 2.04677 A15 2.09014 0.00044 0.00000 -0.00569 -0.00570 2.08444 A16 2.11067 -0.00066 0.00000 -0.00981 -0.01037 2.10031 A17 2.07091 -0.00117 0.00000 -0.00301 -0.00375 2.06716 A18 2.03065 -0.00056 0.00000 -0.01092 -0.01159 2.01906 D1 -0.37421 -0.00632 0.00000 -0.06252 -0.06236 -0.43658 D2 3.04421 -0.00127 0.00000 -0.02657 -0.02642 3.01779 D3 -3.13217 -0.00098 0.00000 -0.00073 -0.00083 -3.13301 D4 0.28625 0.00408 0.00000 0.03522 0.03511 0.32136 D5 -3.12659 0.00050 0.00000 0.00023 0.00032 -3.12627 D6 0.43120 0.00736 0.00000 0.06698 0.06682 0.49802 D7 -0.26842 -0.00484 0.00000 -0.03536 -0.03510 -0.30352 D8 -2.99381 0.00202 0.00000 0.03139 0.03140 -2.96241 D9 -0.38245 -0.00639 0.00000 -0.06237 -0.06221 -0.44466 D10 3.04099 -0.00129 0.00000 -0.02632 -0.02616 3.01483 D11 -3.13820 -0.00091 0.00000 -0.00136 -0.00146 -3.13966 D12 0.28524 0.00418 0.00000 0.03469 0.03459 0.31983 D13 -3.13349 0.00044 0.00000 0.00011 0.00021 -3.13328 D14 0.41820 0.00713 0.00000 0.06799 0.06782 0.48602 D15 -0.28109 -0.00494 0.00000 -0.03554 -0.03526 -0.31635 D16 -3.01258 0.00175 0.00000 0.03234 0.03235 -2.98024 Item Value Threshold Converged? Maximum Force 0.014763 0.000450 NO RMS Force 0.003869 0.000300 NO Maximum Displacement 0.074834 0.001800 NO RMS Displacement 0.025281 0.001200 NO Predicted change in Energy=-7.938282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.970596 3.441725 0.887139 2 6 0 -6.270332 3.700606 0.516623 3 6 0 -7.162613 4.260082 1.412395 4 1 0 -8.177208 4.444972 1.118163 5 1 0 -6.781925 4.898732 2.188748 6 1 0 -6.643698 3.201058 -0.354484 7 1 0 -4.525451 4.009019 1.685095 8 1 0 -4.281793 3.014959 0.184899 9 6 0 -5.357644 1.747432 1.886709 10 6 0 -6.168041 2.333463 2.831707 11 6 0 -7.478233 2.661312 2.534302 12 1 0 -8.101384 3.124521 3.272987 13 1 0 -7.991877 2.087351 1.785418 14 1 0 -5.689013 2.791289 3.673116 15 1 0 -5.798653 1.176298 1.089179 16 1 0 -4.342756 1.494862 2.127004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376087 0.000000 3 C 2.398029 1.382601 0.000000 4 H 3.367824 2.133567 1.072455 0.000000 5 H 2.664202 2.119725 1.074952 1.816277 0.000000 6 H 2.097336 1.071344 2.124304 2.463264 3.060920 7 H 1.075504 2.122512 2.663085 3.721129 2.477284 8 H 1.072249 2.129422 3.369896 4.253255 3.716809 9 C 2.004888 2.554412 3.129904 3.977101 3.471383 10 C 2.538399 2.690568 2.591425 3.381044 2.714932 11 C 3.100070 2.571028 1.978473 2.382322 2.368607 12 H 3.949016 3.358893 2.373308 2.528360 2.462594 13 H 3.430653 2.678833 2.355331 2.457225 3.087154 14 H 2.949722 3.335901 3.072411 3.931102 2.799843 15 H 2.420467 2.631052 3.387415 4.042598 4.004047 16 H 2.392013 3.342781 4.013565 4.942058 4.188041 6 7 8 9 10 6 H 0.000000 7 H 3.049533 0.000000 8 H 2.429848 1.816070 0.000000 9 C 2.964778 2.418257 2.379125 0.000000 10 C 3.336283 2.611572 3.320837 1.375935 0.000000 11 C 3.054973 3.355054 3.982711 2.398219 1.382945 12 H 3.910147 4.011363 4.912999 3.368420 2.135021 13 H 2.763533 3.964717 4.145701 2.658005 2.116995 14 H 4.159435 2.605565 3.768017 2.095398 1.071001 15 H 2.626389 3.162352 2.549365 1.075518 2.124120 16 H 3.789884 2.559227 2.467019 1.073094 2.128738 11 12 13 14 15 11 C 0.000000 12 H 1.071697 0.000000 13 H 1.074286 1.816749 0.000000 14 H 2.124876 2.467930 3.059758 0.000000 15 H 2.667328 3.723864 2.474874 3.049090 0.000000 16 H 3.370121 4.253980 3.712656 2.425612 1.816095 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 -0.969357 -1.167891 0.305021 2 6 0 0.248139 -1.280375 -0.326379 3 6 0 1.382496 -0.707645 0.218416 4 1 0 2.324012 -0.789016 -0.288621 5 1 0 1.439786 -0.591121 1.285497 6 1 0 0.243152 -1.553960 -1.362190 7 1 0 -1.000695 -1.008436 1.368177 8 1 0 -1.843578 -1.621266 -0.119135 9 6 0 -1.363157 0.701593 -0.302867 10 6 0 -0.282054 1.275602 0.325567 11 6 0 0.985307 1.180393 -0.219656 12 1 0 1.823931 1.623453 0.279285 13 1 0 1.077587 1.079461 -1.285202 14 1 0 -0.391971 1.525016 1.361305 15 1 0 -1.337240 0.543720 -1.366419 16 1 0 -2.343223 0.782088 0.126692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5883809 4.3561816 2.6283285 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 235.6718585291 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) = -231.609042953 A.U. after 12 cycles Convg = 0.5863D-08 -V/T = 2.0006 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002390623 -0.005663004 -0.005861735 2 6 0.006249732 0.025612486 -0.022795186 3 6 -0.001390031 -0.009159532 0.001832520 4 1 -0.000481493 0.003703704 -0.002128468 5 1 -0.001735998 0.002987438 -0.002735512 6 1 -0.002774051 0.001732083 -0.003661321 7 1 0.001337799 0.000056039 -0.003123661 8 1 0.001801725 0.002934005 -0.002935408 9 6 0.004042310 0.005483066 0.004912062 10 6 -0.004043645 -0.025726023 0.021706878 11 6 0.003401765 0.008183179 -0.001910248 12 1 -0.002106177 -0.003213227 0.003411716 13 1 -0.002673191 -0.002497023 0.004274912 14 1 -0.001350203 -0.000206489 0.005224621 15 1 0.001940802 -0.001119323 0.002061592 16 1 0.000171279 -0.003107378 0.001727237 ------------------------------------------------------------------- Cartesian Forces: Max 0.025726023 RMS 0.007747684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010277165 RMS 0.002761276 Search for a saddle point. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.07688 0.00856 0.00919 0.01259 0.01578 Eigenvalues --- 0.01684 0.01726 0.02010 0.02173 0.02272 Eigenvalues --- 0.02470 0.02512 0.03282 0.03707 0.04262 Eigenvalues --- 0.06098 0.06740 0.08979 0.09357 0.10267 Eigenvalues --- 0.10976 0.11091 0.11202 0.11811 0.12253 Eigenvalues --- 0.13756 0.16748 0.17079 0.25288 0.33500 Eigenvalues --- 0.34623 0.35842 0.36110 0.37086 0.37923 Eigenvalues --- 0.38548 0.38922 0.39444 0.39738 0.41737 Eigenvalues --- 0.44826 0.507481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.15790 0.01951 0.00013 -0.33615 -0.05082 R6 R7 R8 R9 R10 1 -0.02052 -0.18585 -0.10555 -0.16416 0.00110 R11 R12 R13 R14 R15 1 -0.06678 0.02037 0.07682 -0.06324 0.03002 R16 R17 R18 R19 R20 1 -0.00338 -0.01469 0.09128 0.36494 0.08012 R21 R22 R23 R24 R25 1 0.16290 0.10935 -0.05202 0.16665 -0.02444 R26 R27 R28 R29 R30 1 -0.19044 0.03503 -0.07753 0.15944 0.01954 R31 R32 R33 R34 R35 1 0.00276 -0.16494 0.00045 -0.00024 -0.01406 A1 A2 A3 A4 A5 1 -0.07026 -0.02054 -0.01593 0.00456 -0.02940 A6 A7 A8 A9 A10 1 0.03201 0.02394 0.08592 0.02141 -0.06518 A11 A12 A13 A14 A15 1 -0.01760 -0.02174 -0.00231 -0.03086 0.03417 A16 A17 A18 D1 D2 1 0.02919 0.09133 0.01494 -0.05145 -0.08236 D3 D4 D5 D6 D7 1 0.22378 0.19286 0.21245 -0.09445 0.23303 D8 D9 D10 D11 D12 1 -0.07387 -0.07181 -0.08141 0.19855 0.18894 D13 D14 D15 D16 1 0.23898 -0.07880 0.23696 -0.08081 RFO step: Lambda0=1.993014594D-05 Lambda=-1.25220725D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.02605712 RMS(Int)= 0.00044615 Iteration 2 RMS(Cart)= 0.00034930 RMS(Int)= 0.00025021 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00025021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60043 -0.00144 0.00000 0.00747 0.00752 2.60795 R2 2.03241 -0.00023 0.00000 -0.00122 -0.00113 2.03127 R3 2.02626 -0.00002 0.00000 0.00242 0.00234 2.02860 R4 3.78869 -0.00067 0.00000 -0.02062 -0.02031 3.76838 R5 4.79688 0.00478 0.00000 0.06283 0.06277 4.85965 R6 5.57417 0.00698 0.00000 0.11752 0.11730 5.69147 R7 4.57402 -0.00352 0.00000 -0.04205 -0.04235 4.53167 R8 4.52025 0.00252 0.00000 0.02398 0.02411 4.54436 R9 2.61274 -0.00038 0.00000 0.00741 0.00752 2.62025 R10 2.02455 -0.00029 0.00000 0.00245 0.00258 2.02713 R11 4.82714 0.00382 0.00000 0.05203 0.05197 4.87911 R12 5.08444 0.01028 0.00000 0.10815 0.10793 5.19236 R13 4.85854 0.00485 0.00000 0.05045 0.05040 4.90894 R14 5.06226 0.00386 0.00000 0.05844 0.05847 5.12073 R15 4.97197 0.00186 0.00000 0.05093 0.05124 5.02321 R16 2.02665 0.00018 0.00000 0.00261 0.00254 2.02919 R17 2.03136 -0.00016 0.00000 -0.00029 -0.00021 2.03115 R18 4.89708 0.00354 0.00000 0.03683 0.03682 4.93390 R19 3.73877 -0.00109 0.00000 -0.00995 -0.00984 3.72893 R20 4.48490 0.00345 0.00000 0.03537 0.03551 4.52041 R21 4.45093 -0.00237 0.00000 -0.00137 -0.00151 4.44942 R22 4.50194 0.00263 0.00000 0.02789 0.02800 4.52994 R23 5.13048 0.00249 0.00000 0.03778 0.03778 5.16826 R24 4.47602 -0.00255 0.00000 -0.00768 -0.00781 4.46820 R25 5.60262 0.00639 0.00000 0.10948 0.10925 5.71187 R26 4.56984 -0.00380 0.00000 -0.04315 -0.04344 4.52640 R27 4.93516 0.00248 0.00000 0.06073 0.06103 4.99619 R28 4.49589 0.00352 0.00000 0.03549 0.03563 4.53152 R29 2.60014 -0.00140 0.00000 0.00740 0.00745 2.60759 R30 2.03243 -0.00022 0.00000 -0.00116 -0.00107 2.03136 R31 2.02785 -0.00012 0.00000 0.00187 0.00179 2.02965 R32 2.61339 -0.00034 0.00000 0.00730 0.00739 2.62078 R33 2.02390 -0.00035 0.00000 0.00274 0.00286 2.02676 R34 2.02521 0.00025 0.00000 0.00310 0.00302 2.02824 R35 2.03011 -0.00021 0.00000 0.00004 0.00012 2.03022 A1 2.08457 -0.00018 0.00000 -0.00553 -0.00614 2.07843 A2 2.10051 -0.00072 0.00000 -0.00638 -0.00668 2.09383 A3 2.01525 -0.00052 0.00000 -0.00926 -0.00966 2.00559 A4 2.10742 -0.00096 0.00000 -0.00445 -0.00499 2.10243 A5 2.04921 -0.00023 0.00000 0.00361 0.00375 2.05297 A6 2.08354 0.00020 0.00000 -0.00697 -0.00695 2.07659 A7 2.09735 -0.00052 0.00000 -0.00933 -0.00970 2.08765 A8 2.07120 -0.00077 0.00000 -0.00207 -0.00256 2.06864 A9 2.01613 -0.00074 0.00000 -0.01184 -0.01232 2.00380 A10 2.08743 -0.00022 0.00000 -0.00614 -0.00675 2.08068 A11 2.09842 -0.00066 0.00000 -0.00579 -0.00608 2.09234 A12 2.01403 -0.00056 0.00000 -0.00901 -0.00939 2.00464 A13 2.10745 -0.00096 0.00000 -0.00457 -0.00511 2.10235 A14 2.04677 -0.00018 0.00000 0.00401 0.00415 2.05093 A15 2.08444 0.00014 0.00000 -0.00727 -0.00724 2.07720 A16 2.10031 -0.00048 0.00000 -0.01013 -0.01050 2.08981 A17 2.06716 -0.00082 0.00000 -0.00084 -0.00136 2.06580 A18 2.01906 -0.00068 0.00000 -0.01254 -0.01305 2.00601 D1 -0.43658 -0.00452 0.00000 -0.06110 -0.06101 -0.49759 D2 3.01779 -0.00108 0.00000 -0.03232 -0.03216 2.98563 D3 -3.13301 -0.00081 0.00000 -0.00500 -0.00521 -3.13822 D4 0.32136 0.00263 0.00000 0.02378 0.02364 0.34500 D5 -3.12627 0.00033 0.00000 0.00365 0.00378 -3.12250 D6 0.49802 0.00518 0.00000 0.06008 0.06001 0.55803 D7 -0.30352 -0.00326 0.00000 -0.02381 -0.02357 -0.32709 D8 -2.96241 0.00160 0.00000 0.03262 0.03266 -2.92975 D9 -0.44466 -0.00453 0.00000 -0.06016 -0.06008 -0.50474 D10 3.01483 -0.00108 0.00000 -0.03178 -0.03162 2.98321 D11 -3.13966 -0.00075 0.00000 -0.00483 -0.00503 3.13850 D12 0.31983 0.00270 0.00000 0.02356 0.02343 0.34326 D13 -3.13328 0.00030 0.00000 0.00476 0.00491 -3.12838 D14 0.48602 0.00506 0.00000 0.06251 0.06242 0.54844 D15 -0.31635 -0.00328 0.00000 -0.02219 -0.02193 -0.33828 D16 -2.98024 0.00148 0.00000 0.03556 0.03559 -2.94465 Item Value Threshold Converged? Maximum Force 0.010277 0.000450 NO RMS Force 0.002761 0.000300 NO Maximum Displacement 0.079651 0.001800 NO RMS Displacement 0.026124 0.001200 NO Predicted change in Energy=-5.361941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.973907 3.427041 0.869390 2 6 0 -6.269366 3.719757 0.494310 3 6 0 -7.162832 4.253579 1.410472 4 1 0 -8.172531 4.459753 1.108729 5 1 0 -6.782748 4.896856 2.183136 6 1 0 -6.651658 3.243207 -0.387426 7 1 0 -4.517461 3.995631 1.659188 8 1 0 -4.287879 3.016847 0.152810 9 6 0 -5.345833 1.761152 1.900455 10 6 0 -6.173273 2.316695 2.854803 11 6 0 -7.477714 2.664791 2.537584 12 1 0 -8.107518 3.107365 3.285541 13 1 0 -7.994631 2.084791 1.795547 14 1 0 -5.709992 2.762502 3.713240 15 1 0 -5.777563 1.180061 1.105809 16 1 0 -4.336311 1.497653 2.155413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380066 0.000000 3 C 2.401526 1.386578 0.000000 4 H 3.369714 2.132403 1.073801 0.000000 5 H 2.675479 2.121616 1.074839 1.810223 0.000000 6 H 2.104336 1.072709 2.124756 2.455916 3.059334 7 H 1.074904 2.121844 2.669529 3.725313 2.493643 8 H 1.073490 2.130022 3.372917 4.252796 3.725724 9 C 1.994143 2.581916 3.123101 3.987418 3.460819 10 C 2.571616 2.747680 2.610908 3.411526 2.734927 11 C 3.103698 2.597697 1.973267 2.397142 2.364472 12 H 3.969823 3.397764 2.392096 2.563531 2.484470 13 H 3.432808 2.709773 2.354531 2.478672 3.086518 14 H 3.011796 3.404519 3.104319 3.965885 2.836810 15 H 2.398056 2.658168 3.385011 4.061066 3.998198 16 H 2.404770 3.381377 4.017373 4.958444 4.188126 6 7 8 9 10 6 H 0.000000 7 H 3.051158 0.000000 8 H 2.435270 1.811049 0.000000 9 C 3.022592 2.395267 2.397977 0.000000 10 C 3.405779 2.643867 3.368336 1.379879 0.000000 11 C 3.093965 3.362413 3.998267 2.401544 1.386855 12 H 3.953312 4.040118 4.940833 3.370112 2.133541 13 H 2.812629 3.969964 4.160207 2.670557 2.119704 14 H 4.234770 2.676167 3.842363 2.102737 1.072514 15 H 2.692650 3.133930 2.549735 1.074951 2.123088 16 H 3.856659 2.553223 2.514103 1.074043 2.129414 11 12 13 14 15 11 C 0.000000 12 H 1.073296 0.000000 13 H 1.074347 1.810658 0.000000 14 H 2.125219 2.459672 3.058825 0.000000 15 H 2.672998 3.727522 2.491919 3.050800 0.000000 16 H 3.372933 4.253276 3.722571 2.431803 1.811005 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 -0.890099 -1.234168 0.296247 2 6 0 0.349120 -1.291817 -0.308398 3 6 0 1.425641 -0.601723 0.227766 4 1 0 2.379559 -0.641852 -0.263639 5 1 0 1.472525 -0.471728 1.293684 6 1 0 0.387525 -1.597724 -1.335847 7 1 0 -0.946700 -1.073003 1.357492 8 1 0 -1.717371 -1.774068 -0.123883 9 6 0 -1.410076 0.597982 -0.294900 10 6 0 -0.376659 1.285644 0.307790 11 6 0 0.901664 1.245178 -0.228511 12 1 0 1.699496 1.774472 0.256542 13 1 0 1.005523 1.145840 -1.293202 14 1 0 -0.500962 1.565692 1.335607 15 1 0 -1.381241 0.432399 -1.356630 16 1 0 -2.395901 0.633399 0.129911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918065 4.2885422 2.5918971 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 234.8167766367 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) = -231.614407904 A.U. after 13 cycles Convg = 0.3192D-08 -V/T = 2.0009 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001378090 -0.002341740 -0.004537451 2 6 0.003976061 0.016406467 -0.014397613 3 6 -0.000685541 -0.005515228 0.000946992 4 1 -0.000403046 0.002232040 -0.001188812 5 1 -0.001193271 0.002155969 -0.001843306 6 1 -0.001830477 0.001665914 -0.002812010 7 1 0.001286562 0.000412216 -0.002391480 8 1 0.001105943 0.001503401 -0.001799959 9 6 0.002290231 0.002263563 0.003943008 10 6 -0.002673518 -0.016309928 0.013727334 11 6 0.002222830 0.004823387 -0.001098505 12 1 -0.001380668 -0.001823498 0.002019900 13 1 -0.001939588 -0.001851061 0.002977083 14 1 -0.001114662 -0.000633200 0.003916512 15 1 0.001437230 -0.001251116 0.001514516 16 1 0.000280003 -0.001737186 0.001023792 ------------------------------------------------------------------- Cartesian Forces: Max 0.016406467 RMS 0.004928026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006547655 RMS 0.001788781 Search for a saddle point. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.07640 0.00855 0.00894 0.01200 0.01576 Eigenvalues --- 0.01684 0.01725 0.02001 0.02163 0.02301 Eigenvalues --- 0.02464 0.02505 0.03346 0.03690 0.04256 Eigenvalues --- 0.06019 0.06502 0.08751 0.09046 0.10149 Eigenvalues --- 0.10751 0.10948 0.11037 0.11692 0.12158 Eigenvalues --- 0.13671 0.16590 0.17021 0.25239 0.33426 Eigenvalues --- 0.34564 0.35720 0.36046 0.36966 0.37812 Eigenvalues --- 0.38480 0.38814 0.39364 0.39735 0.41633 Eigenvalues --- 0.44787 0.504891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.15764 0.01972 -0.00032 -0.33527 -0.05493 R6 R7 R8 R9 R10 1 -0.02727 -0.18477 -0.10618 -0.16528 0.00105 R11 R12 R13 R14 R15 1 -0.07088 0.01444 0.07579 -0.06579 0.02712 R16 R17 R18 R19 R20 1 -0.00308 -0.01460 0.09137 0.36579 0.07769 R21 R22 R23 R24 R25 1 0.16333 0.10742 -0.05346 0.16725 -0.03087 R26 R27 R28 R29 R30 1 -0.18942 0.03150 -0.07879 0.15936 0.01967 R31 R32 R33 R34 R35 1 0.00228 -0.16580 0.00036 0.00007 -0.01414 A1 A2 A3 A4 A5 1 -0.07473 -0.02435 -0.02022 0.00403 -0.02871 A6 A7 A8 A9 A10 1 0.03291 0.02950 0.09097 0.02783 -0.06945 A11 A12 A13 A14 A15 1 -0.02124 -0.02579 -0.00254 -0.03061 0.03469 A16 A17 A18 D1 D2 1 0.03510 0.09672 0.02181 -0.04701 -0.07987 D3 D4 D5 D6 D7 1 0.22292 0.19006 0.21078 -0.09637 0.23211 D8 D9 D10 D11 D12 1 -0.07504 -0.06733 -0.07899 0.19774 0.18608 D13 D14 D15 D16 1 0.23698 -0.08111 0.23592 -0.08217 RFO step: Lambda0=2.242133086D-05 Lambda=-6.70351313D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.02724496 RMS(Int)= 0.00040625 Iteration 2 RMS(Cart)= 0.00035734 RMS(Int)= 0.00019213 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60795 -0.00098 0.00000 0.00813 0.00828 2.61622 R2 2.03127 -0.00027 0.00000 -0.00071 -0.00062 2.03066 R3 2.02860 0.00006 0.00000 0.00224 0.00208 2.03068 R4 3.76838 -0.00005 0.00000 -0.00663 -0.00635 3.76203 R5 4.85965 0.00326 0.00000 0.06632 0.06618 4.92583 R6 5.69147 0.00482 0.00000 0.12537 0.12512 5.81659 R7 4.53167 -0.00211 0.00000 -0.02589 -0.02617 4.50550 R8 4.54436 0.00167 0.00000 0.02609 0.02634 4.57069 R9 2.62025 -0.00017 0.00000 0.00572 0.00585 2.62610 R10 2.02713 -0.00024 0.00000 0.00271 0.00286 2.02999 R11 4.87911 0.00268 0.00000 0.05714 0.05701 4.93613 R12 5.19236 0.00655 0.00000 0.09828 0.09814 5.29050 R13 4.90894 0.00310 0.00000 0.05023 0.05021 4.95914 R14 5.12073 0.00260 0.00000 0.05800 0.05794 5.17867 R15 5.02321 0.00161 0.00000 0.06820 0.06841 5.09161 R16 2.02919 0.00022 0.00000 0.00245 0.00237 2.03156 R17 2.03115 -0.00017 0.00000 -0.00014 -0.00009 2.03106 R18 4.93390 0.00229 0.00000 0.03886 0.03888 4.97278 R19 3.72893 -0.00059 0.00000 0.00724 0.00735 3.73628 R20 4.52041 0.00208 0.00000 0.03334 0.03349 4.55390 R21 4.44942 -0.00128 0.00000 0.01482 0.01476 4.46418 R22 4.52994 0.00158 0.00000 0.02868 0.02881 4.55875 R23 5.16826 0.00168 0.00000 0.03791 0.03782 5.20609 R24 4.46820 -0.00144 0.00000 0.00743 0.00738 4.47558 R25 5.71187 0.00442 0.00000 0.11718 0.11692 5.82879 R26 4.52640 -0.00225 0.00000 -0.02537 -0.02562 4.50078 R27 4.99619 0.00204 0.00000 0.07838 0.07858 5.07476 R28 4.53152 0.00224 0.00000 0.03430 0.03456 4.56608 R29 2.60759 -0.00091 0.00000 0.00822 0.00837 2.61596 R30 2.03136 -0.00026 0.00000 -0.00068 -0.00058 2.03078 R31 2.02965 -0.00003 0.00000 0.00165 0.00150 2.03115 R32 2.62078 -0.00015 0.00000 0.00549 0.00561 2.62639 R33 2.02676 -0.00030 0.00000 0.00297 0.00312 2.02988 R34 2.02824 0.00026 0.00000 0.00292 0.00283 2.03107 R35 2.03022 -0.00019 0.00000 0.00029 0.00034 2.03057 A1 2.07843 -0.00002 0.00000 -0.00409 -0.00455 2.07388 A2 2.09383 -0.00046 0.00000 -0.00660 -0.00673 2.08710 A3 2.00559 -0.00042 0.00000 -0.00941 -0.00971 1.99588 A4 2.10243 -0.00064 0.00000 -0.00220 -0.00260 2.09983 A5 2.05297 -0.00010 0.00000 0.00437 0.00458 2.05755 A6 2.07659 0.00009 0.00000 -0.00716 -0.00712 2.06947 A7 2.08765 -0.00028 0.00000 -0.00741 -0.00756 2.08010 A8 2.06864 -0.00053 0.00000 0.00054 0.00033 2.06897 A9 2.00380 -0.00058 0.00000 -0.01092 -0.01117 1.99263 A10 2.08068 -0.00007 0.00000 -0.00476 -0.00522 2.07546 A11 2.09234 -0.00042 0.00000 -0.00594 -0.00607 2.08627 A12 2.00464 -0.00043 0.00000 -0.00920 -0.00949 1.99515 A13 2.10235 -0.00063 0.00000 -0.00228 -0.00268 2.09967 A14 2.05093 -0.00005 0.00000 0.00495 0.00516 2.05609 A15 2.07720 0.00003 0.00000 -0.00738 -0.00733 2.06987 A16 2.08981 -0.00025 0.00000 -0.00823 -0.00837 2.08144 A17 2.06580 -0.00055 0.00000 0.00186 0.00164 2.06743 A18 2.00601 -0.00056 0.00000 -0.01183 -0.01209 1.99392 D1 -0.49759 -0.00291 0.00000 -0.05706 -0.05708 -0.55466 D2 2.98563 -0.00084 0.00000 -0.03962 -0.03951 2.94612 D3 -3.13822 -0.00079 0.00000 -0.00992 -0.01022 3.13474 D4 0.34500 0.00129 0.00000 0.00753 0.00735 0.35235 D5 -3.12250 0.00027 0.00000 0.00796 0.00809 -3.11440 D6 0.55803 0.00324 0.00000 0.04705 0.04709 0.60512 D7 -0.32709 -0.00187 0.00000 -0.00748 -0.00733 -0.33442 D8 -2.92975 0.00109 0.00000 0.03161 0.03167 -2.89808 D9 -0.50474 -0.00288 0.00000 -0.05528 -0.05531 -0.56004 D10 2.98321 -0.00082 0.00000 -0.03893 -0.03884 2.94438 D11 3.13850 -0.00072 0.00000 -0.00867 -0.00896 3.12954 D12 0.34326 0.00133 0.00000 0.00768 0.00751 0.35077 D13 -3.12838 0.00026 0.00000 0.01032 0.01047 -3.11790 D14 0.54844 0.00319 0.00000 0.05072 0.05075 0.59919 D15 -0.33828 -0.00184 0.00000 -0.00384 -0.00367 -0.34195 D16 -2.94465 0.00109 0.00000 0.03656 0.03660 -2.90805 Item Value Threshold Converged? Maximum Force 0.006548 0.000450 NO RMS Force 0.001789 0.000300 NO Maximum Displacement 0.086394 0.001800 NO RMS Displacement 0.027387 0.001200 NO Predicted change in Energy=-3.115371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.976337 3.414384 0.849202 2 6 0 -6.269142 3.739220 0.475266 3 6 0 -7.161203 4.252851 1.408860 4 1 0 -8.168074 4.475187 1.104683 5 1 0 -6.782172 4.897574 2.180771 6 1 0 -6.662205 3.288925 -0.417310 7 1 0 -4.502861 3.985558 1.626566 8 1 0 -4.298168 3.012073 0.119147 9 6 0 -5.332922 1.772065 1.916370 10 6 0 -6.180047 2.300489 2.875254 11 6 0 -7.479285 2.662827 2.540139 12 1 0 -8.115630 3.091867 3.292583 13 1 0 -7.999389 2.079591 1.802614 14 1 0 -5.736069 2.732238 3.752925 15 1 0 -5.750653 1.176403 1.125457 16 1 0 -4.327058 1.506431 2.186474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384446 0.000000 3 C 2.406218 1.389673 0.000000 4 H 3.373093 2.131609 1.075056 0.000000 5 H 2.689604 2.124554 1.074792 1.804744 0.000000 6 H 2.112331 1.074224 2.124394 2.447718 3.058132 7 H 1.074577 2.122716 2.680601 3.734419 2.516778 8 H 1.074592 2.130798 3.376368 4.253018 3.738406 9 C 1.990782 2.612085 3.123216 4.000474 3.455291 10 C 2.606639 2.799612 2.631482 3.437511 2.754943 11 C 3.112692 2.624266 1.977156 2.412387 2.368376 12 H 3.991151 3.430140 2.409818 2.589059 2.504957 13 H 3.439405 2.740434 2.362341 2.500888 3.092837 14 H 3.078007 3.470048 3.136544 3.995711 2.873096 15 H 2.384206 2.694366 3.396248 4.089784 4.003103 16 H 2.418707 3.418372 4.022423 4.973649 4.186581 6 7 8 9 10 6 H 0.000000 7 H 3.053767 0.000000 8 H 2.439899 1.806069 0.000000 9 C 3.084465 2.381710 2.416267 0.000000 10 C 3.471378 2.685448 3.412322 1.384309 0.000000 11 C 3.131473 3.382800 4.012815 2.406121 1.389824 12 H 3.989309 4.077548 4.964885 3.373323 2.132352 13 H 2.859828 3.986152 4.171645 2.686551 2.123525 14 H 4.307957 2.759170 3.917935 2.111254 1.074164 15 H 2.770164 3.114394 2.547952 1.074643 2.123615 16 H 3.925543 2.547641 2.557661 1.074839 2.130379 11 12 13 14 15 11 C 0.000000 12 H 1.074794 0.000000 13 H 1.074529 1.805054 0.000000 14 H 2.124728 2.450216 3.058149 0.000000 15 H 2.683086 3.736115 2.516168 3.053592 0.000000 16 H 3.376221 4.253277 3.736559 2.437557 1.805907 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 0.282617 -1.502831 0.283521 2 6 0 1.205523 -0.647268 -0.293493 3 6 0 1.415279 0.619634 0.237686 4 1 0 2.117908 1.278461 -0.239815 5 1 0 1.345062 0.748159 1.302453 6 1 0 1.493265 -0.831441 -1.311943 7 1 0 0.119171 -1.449480 1.344254 8 1 0 0.125217 -2.477536 -0.140653 9 6 0 -1.406330 -0.614074 -0.282856 10 6 0 -1.215598 0.630201 0.293088 11 6 0 -0.283024 1.513270 -0.238050 12 1 0 -0.132911 2.466341 0.235560 13 1 0 -0.133169 1.520840 -1.302051 14 1 0 -1.527975 0.763865 1.312099 15 1 0 -1.274518 -0.721183 -1.343992 16 1 0 -2.122849 -1.291619 0.144711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915329 4.2113384 2.5519161 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 233.8263809900 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) = -231.617545642 A.U. after 14 cycles Convg = 0.5352D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000893465 0.000274279 -0.003163841 2 6 0.002067195 0.008825736 -0.007548103 3 6 -0.000181428 -0.002598502 -0.000127213 4 1 -0.000201012 0.001095391 -0.000605439 5 1 -0.000592988 0.001079827 -0.000954810 6 1 -0.000835174 0.001294446 -0.001681287 7 1 0.000953247 0.000472452 -0.001554217 8 1 0.000494249 0.000436262 -0.000975912 9 6 0.000532501 0.000006019 0.003043714 10 6 -0.001507928 -0.008615486 0.007229813 11 6 0.001324818 0.002095772 -0.000082538 12 1 -0.000664033 -0.000901444 0.001015555 13 1 -0.000984203 -0.001000578 0.001589663 14 1 -0.000744222 -0.000794253 0.002260842 15 1 0.000878797 -0.001001254 0.000966558 16 1 0.000353647 -0.000668667 0.000587213 ------------------------------------------------------------------- Cartesian Forces: Max 0.008825736 RMS 0.002630639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003670100 RMS 0.001006781 Search for a saddle point. Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.07601 0.00854 0.00874 0.01145 0.01574 Eigenvalues --- 0.01687 0.01724 0.01993 0.02154 0.02333 Eigenvalues --- 0.02455 0.02499 0.03348 0.03676 0.04230 Eigenvalues --- 0.05930 0.06312 0.08549 0.08778 0.10028 Eigenvalues --- 0.10573 0.10810 0.10923 0.11606 0.12083 Eigenvalues --- 0.13604 0.16461 0.16965 0.25194 0.33364 Eigenvalues --- 0.34509 0.35619 0.35984 0.36881 0.37712 Eigenvalues --- 0.38426 0.38720 0.39311 0.39732 0.41543 Eigenvalues --- 0.44753 0.502281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.15744 0.01997 -0.00081 -0.33523 -0.05973 R6 R7 R8 R9 R10 1 -0.03542 -0.18471 -0.10704 -0.16632 0.00112 R11 R12 R13 R14 R15 1 -0.07560 0.00850 0.07450 -0.06877 0.02313 R16 R17 R18 R19 R20 1 -0.00281 -0.01452 0.09096 0.36543 0.07503 R21 R22 R23 R24 R25 1 0.16280 0.10517 -0.05515 0.16697 -0.03861 R26 R27 R28 R29 R30 1 -0.18950 0.02685 -0.08009 0.15933 0.01987 R31 R32 R33 R34 R35 1 0.00179 -0.16659 0.00042 0.00035 -0.01420 A1 A2 A3 A4 A5 1 -0.07869 -0.02724 -0.02359 0.00324 -0.02797 A6 A7 A8 A9 A10 1 0.03368 0.03326 0.09426 0.03243 -0.07322 A11 A12 A13 A14 A15 1 -0.02401 -0.02899 -0.00302 -0.03025 0.03520 A16 A17 A18 D1 D2 1 0.03910 0.10030 0.02673 -0.04252 -0.07678 D3 D4 D5 D6 D7 1 0.22249 0.18823 0.20890 -0.09827 0.23088 D8 D9 D10 D11 D12 1 -0.07629 -0.06294 -0.07599 0.19727 0.18422 D13 D14 D15 D16 1 0.23470 -0.08341 0.23441 -0.08371 RFO step: Lambda0=1.797008425D-05 Lambda=-2.70942173D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.779 Iteration 1 RMS(Cart)= 0.02823247 RMS(Int)= 0.00040461 Iteration 2 RMS(Cart)= 0.00038975 RMS(Int)= 0.00015807 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00015807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61622 -0.00100 0.00000 0.00789 0.00810 2.62432 R2 2.03066 -0.00024 0.00000 -0.00009 0.00000 2.03065 R3 2.03068 0.00006 0.00000 0.00186 0.00166 2.03235 R4 3.76203 0.00048 0.00000 0.00965 0.00984 3.77188 R5 4.92583 0.00190 0.00000 0.06750 0.06732 4.99316 R6 5.81659 0.00272 0.00000 0.12715 0.12690 5.94349 R7 4.50550 -0.00097 0.00000 -0.00594 -0.00615 4.49934 R8 4.57069 0.00107 0.00000 0.02906 0.02938 4.60008 R9 2.62610 -0.00043 0.00000 0.00212 0.00223 2.62833 R10 2.02999 -0.00029 0.00000 0.00243 0.00258 2.03257 R11 4.93613 0.00162 0.00000 0.06050 0.06032 4.99645 R12 5.29050 0.00367 0.00000 0.08629 0.08624 5.37674 R13 4.95914 0.00174 0.00000 0.05073 0.05076 5.00990 R14 5.17867 0.00135 0.00000 0.04959 0.04948 5.22815 R15 5.09161 0.00107 0.00000 0.08254 0.08261 5.17423 R16 2.03156 0.00005 0.00000 0.00182 0.00176 2.03332 R17 2.03106 -0.00009 0.00000 -0.00027 -0.00024 2.03082 R18 4.97278 0.00132 0.00000 0.04163 0.04169 5.01447 R19 3.73628 -0.00005 0.00000 0.02826 0.02833 3.76462 R20 4.55390 0.00117 0.00000 0.03695 0.03706 4.59096 R21 4.46418 -0.00063 0.00000 0.02751 0.02754 4.49172 R22 4.55875 0.00091 0.00000 0.03411 0.03421 4.59296 R23 5.20609 0.00084 0.00000 0.03130 0.03116 5.23725 R24 4.47558 -0.00073 0.00000 0.01995 0.01998 4.49556 R25 5.82879 0.00251 0.00000 0.11945 0.11921 5.94800 R26 4.50078 -0.00102 0.00000 -0.00391 -0.00410 4.49668 R27 5.07476 0.00132 0.00000 0.09243 0.09249 5.16725 R28 4.56608 0.00130 0.00000 0.03354 0.03387 4.59996 R29 2.61596 -0.00094 0.00000 0.00806 0.00828 2.62424 R30 2.03078 -0.00025 0.00000 -0.00012 -0.00002 2.03076 R31 2.03115 0.00002 0.00000 0.00138 0.00119 2.03234 R32 2.62639 -0.00041 0.00000 0.00190 0.00201 2.62840 R33 2.02988 -0.00036 0.00000 0.00261 0.00276 2.03264 R34 2.03107 0.00005 0.00000 0.00214 0.00207 2.03314 R35 2.03057 -0.00013 0.00000 0.00017 0.00019 2.03076 A1 2.07388 0.00013 0.00000 -0.00194 -0.00222 2.07165 A2 2.08710 -0.00028 0.00000 -0.00658 -0.00656 2.08053 A3 1.99588 -0.00023 0.00000 -0.00820 -0.00840 1.98749 A4 2.09983 -0.00037 0.00000 0.00026 0.00000 2.09982 A5 2.05755 -0.00009 0.00000 0.00419 0.00441 2.06195 A6 2.06947 0.00011 0.00000 -0.00551 -0.00550 2.06397 A7 2.08010 -0.00012 0.00000 -0.00364 -0.00365 2.07645 A8 2.06897 -0.00033 0.00000 0.00278 0.00277 2.07175 A9 1.99263 -0.00027 0.00000 -0.00752 -0.00760 1.98503 A10 2.07546 0.00008 0.00000 -0.00273 -0.00302 2.07243 A11 2.08627 -0.00026 0.00000 -0.00598 -0.00597 2.08030 A12 1.99515 -0.00021 0.00000 -0.00793 -0.00812 1.98703 A13 2.09967 -0.00036 0.00000 0.00036 0.00010 2.09977 A14 2.05609 -0.00004 0.00000 0.00496 0.00518 2.06127 A15 2.06987 0.00006 0.00000 -0.00575 -0.00575 2.06412 A16 2.08144 -0.00011 0.00000 -0.00450 -0.00451 2.07693 A17 2.06743 -0.00035 0.00000 0.00399 0.00398 2.07141 A18 1.99392 -0.00026 0.00000 -0.00845 -0.00853 1.98539 D1 -0.55466 -0.00161 0.00000 -0.05029 -0.05038 -0.60505 D2 2.94612 -0.00055 0.00000 -0.04593 -0.04590 2.90023 D3 3.13474 -0.00078 0.00000 -0.01452 -0.01485 3.11989 D4 0.35235 0.00028 0.00000 -0.01016 -0.01037 0.34198 D5 -3.11440 0.00025 0.00000 0.01029 0.01041 -3.10399 D6 0.60512 0.00166 0.00000 0.02825 0.02835 0.63347 D7 -0.33442 -0.00086 0.00000 0.00787 0.00793 -0.32649 D8 -2.89808 0.00056 0.00000 0.02583 0.02587 -2.87221 D9 -0.56004 -0.00156 0.00000 -0.04763 -0.04773 -0.60778 D10 2.94438 -0.00054 0.00000 -0.04516 -0.04515 2.89922 D11 3.12954 -0.00072 0.00000 -0.01208 -0.01240 3.11714 D12 0.35077 0.00031 0.00000 -0.00961 -0.00982 0.34096 D13 -3.11790 0.00024 0.00000 0.01295 0.01308 -3.10482 D14 0.59919 0.00166 0.00000 0.03233 0.03242 0.63161 D15 -0.34195 -0.00081 0.00000 0.01267 0.01273 -0.32922 D16 -2.90805 0.00061 0.00000 0.03205 0.03208 -2.87597 Item Value Threshold Converged? Maximum Force 0.003670 0.000450 NO RMS Force 0.001007 0.000300 NO Maximum Displacement 0.088711 0.001800 NO RMS Displacement 0.028437 0.001200 NO Predicted change in Energy=-1.402066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.978423 3.405134 0.827560 2 6 0 -6.270157 3.758071 0.459546 3 6 0 -7.157850 4.258332 1.406232 4 1 0 -8.164023 4.492029 1.104982 5 1 0 -6.778752 4.898584 2.181643 6 1 0 -6.673562 3.335869 -0.443729 7 1 0 -4.483429 3.980042 1.588597 8 1 0 -4.313131 3.001256 0.085328 9 6 0 -5.320481 1.779544 1.934101 10 6 0 -6.188003 2.285945 2.892964 11 6 0 -7.482609 2.655105 2.543269 12 1 0 -8.125901 3.076898 3.295471 13 1 0 -8.003366 2.073000 1.805163 14 1 0 -5.764736 2.701238 3.790375 15 1 0 -5.720496 1.165594 1.148045 16 1 0 -4.316297 1.521040 2.219456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388732 0.000000 3 C 2.410956 1.390854 0.000000 4 H 3.377329 2.131199 1.075988 0.000000 5 H 2.702798 2.127218 1.074663 1.800962 0.000000 6 H 2.120016 1.075591 2.123165 2.440633 3.057078 7 H 1.074576 2.125188 2.695038 3.747370 2.542426 8 H 1.075472 2.131375 3.378972 4.253406 3.751489 9 C 1.995991 2.644006 3.130330 4.016310 3.451991 10 C 2.642264 2.845246 2.653542 3.459530 2.771434 11 C 3.126843 2.651127 1.992149 2.430491 2.378947 12 H 4.013096 3.456914 2.429431 2.608121 2.524671 13 H 3.446820 2.766615 2.376914 2.523443 3.102473 14 H 3.145160 3.530831 3.170086 4.021796 2.905955 15 H 2.380950 2.738082 3.420187 4.127693 4.015401 16 H 2.434255 3.452414 4.028464 4.987366 4.180062 6 7 8 9 10 6 H 0.000000 7 H 3.056466 0.000000 8 H 2.442028 1.801899 0.000000 9 C 3.147546 2.379542 2.434193 0.000000 10 C 3.531519 2.734393 3.451033 1.388688 0.000000 11 C 3.168620 3.414957 4.025777 2.410911 1.390889 12 H 4.019698 4.122704 4.984772 3.377401 2.131447 13 H 2.901850 4.009197 4.175802 2.701965 2.127017 14 H 4.376797 2.850423 3.990556 2.119584 1.075625 15 H 2.855200 3.105726 2.545525 1.074630 2.125675 16 H 3.992850 2.544131 2.597220 1.075471 2.131191 11 12 13 14 15 11 C 0.000000 12 H 1.075891 0.000000 13 H 1.074631 1.801067 0.000000 14 H 2.123320 2.441547 3.057321 0.000000 15 H 2.696356 3.748399 2.542968 3.056480 0.000000 16 H 3.378829 4.253420 3.751103 2.441030 1.801676 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 0.916784 -1.236660 0.268712 2 6 0 1.393121 -0.054254 -0.282282 3 6 0 1.007987 1.172482 0.248065 4 1 0 1.362037 2.075727 -0.217282 5 1 0 0.876257 1.256628 1.311298 6 1 0 1.765551 -0.078547 -1.291044 7 1 0 0.754636 -1.282818 1.329981 8 1 0 1.210098 -2.174679 -0.168011 9 6 0 -1.004358 -1.169007 -0.268521 10 6 0 -1.393831 0.044918 0.282072 11 6 0 -0.920171 1.240348 -0.248179 12 1 0 -1.208217 2.167239 0.215979 13 1 0 -0.780472 1.313607 -1.311171 14 1 0 -1.766072 0.047384 1.291229 15 1 0 -0.847585 -1.228406 -1.329994 16 1 0 -1.363427 -2.083097 0.169822 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5885342 4.1262126 2.5102476 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 232.7509637575 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) = -231.618984562 A.U. after 14 cycles Convg = 0.3728D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000683714 0.001297073 -0.001541517 2 6 0.000532001 0.003180406 -0.002467204 3 6 0.000160821 -0.000394363 -0.001089818 4 1 0.000062963 0.000334587 -0.000331132 5 1 -0.000088239 0.000041195 -0.000169045 6 1 -0.000024632 0.000594251 -0.000464227 7 1 0.000367514 0.000191351 -0.000670782 8 1 0.000069149 -0.000119093 -0.000440101 9 6 -0.000620222 -0.000755011 0.001784497 10 6 -0.000718110 -0.002911837 0.002481194 11 6 0.000686885 0.000013283 0.000842597 12 1 -0.000066171 -0.000392027 0.000400589 13 1 -0.000084495 -0.000128438 0.000325457 14 1 -0.000270790 -0.000547402 0.000559443 15 1 0.000351982 -0.000367310 0.000435893 16 1 0.000325059 -0.000036663 0.000344155 ------------------------------------------------------------------- Cartesian Forces: Max 0.003180406 RMS 0.000982426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001554189 RMS 0.000464258 Search for a saddle point. Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.07574 0.00842 0.00854 0.01097 0.01572 Eigenvalues --- 0.01691 0.01724 0.01990 0.02147 0.02368 Eigenvalues --- 0.02450 0.02496 0.03316 0.03668 0.04198 Eigenvalues --- 0.05832 0.06195 0.08404 0.08580 0.09926 Eigenvalues --- 0.10443 0.10698 0.10856 0.11556 0.12035 Eigenvalues --- 0.13562 0.16367 0.16914 0.25158 0.33316 Eigenvalues --- 0.34458 0.35553 0.35930 0.36828 0.37628 Eigenvalues --- 0.38388 0.38641 0.39287 0.39724 0.41467 Eigenvalues --- 0.44726 0.499831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.15748 0.02022 -0.00125 -0.33545 -0.06224 R6 R7 R8 R9 R10 1 -0.03966 -0.18595 -0.10692 -0.16717 0.00140 R11 R12 R13 R14 R15 1 -0.07819 0.00640 0.07491 -0.06987 0.02155 R16 R17 R18 R19 R20 1 -0.00257 -0.01450 0.09169 0.36483 0.07348 R21 R22 R23 R24 R25 1 0.16237 0.10383 -0.05561 0.16650 -0.04270 R26 R27 R28 R29 R30 1 -0.19085 0.02502 -0.08003 0.15955 0.02010 R31 R32 R33 R34 R35 1 0.00134 -0.16722 0.00069 0.00063 -0.01427 A1 A2 A3 A4 A5 1 -0.08196 -0.02929 -0.02617 0.00209 -0.02705 A6 A7 A8 A9 A10 1 0.03409 0.03477 0.09548 0.03437 -0.07638 A11 A12 A13 A14 A15 1 -0.02601 -0.03146 -0.00386 -0.02956 0.03548 A16 A17 A18 D1 D2 1 0.04072 0.10180 0.02885 -0.04017 -0.07497 D3 D4 D5 D6 D7 1 0.22165 0.18685 0.20763 -0.09904 0.22999 D8 D9 D10 D11 D12 1 -0.07669 -0.06068 -0.07424 0.19643 0.18288 D13 D14 D15 D16 1 0.23311 -0.08441 0.23333 -0.08419 RFO step: Lambda0=3.202113917D-06 Lambda=-5.44075489D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02009053 RMS(Int)= 0.00019840 Iteration 2 RMS(Cart)= 0.00020565 RMS(Int)= 0.00006219 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62432 -0.00100 0.00000 0.00398 0.00409 2.62841 R2 2.03065 -0.00018 0.00000 0.00003 0.00006 2.03071 R3 2.03235 0.00004 0.00000 0.00111 0.00102 2.03337 R4 3.77188 0.00060 0.00000 0.02043 0.02047 3.79235 R5 4.99316 0.00075 0.00000 0.04723 0.04715 5.04030 R6 5.94349 0.00089 0.00000 0.08314 0.08305 6.02654 R7 4.49934 -0.00029 0.00000 0.01133 0.01128 4.51062 R8 4.60008 0.00057 0.00000 0.02326 0.02341 4.62348 R9 2.62833 -0.00081 0.00000 -0.00167 -0.00163 2.62670 R10 2.03257 -0.00033 0.00000 0.00106 0.00111 2.03369 R11 4.99645 0.00067 0.00000 0.04429 0.04421 5.04065 R12 5.37674 0.00155 0.00000 0.05163 0.05164 5.42837 R13 5.00990 0.00074 0.00000 0.03652 0.03653 5.04644 R14 5.22815 0.00027 0.00000 0.02224 0.02218 5.25032 R15 5.17423 0.00038 0.00000 0.06487 0.06485 5.23907 R16 2.03332 -0.00023 0.00000 0.00042 0.00040 2.03372 R17 2.03082 0.00002 0.00000 -0.00048 -0.00048 2.03034 R18 5.01447 0.00060 0.00000 0.03137 0.03140 5.04587 R19 3.76462 0.00042 0.00000 0.03510 0.03512 3.79974 R20 4.59096 0.00066 0.00000 0.03570 0.03574 4.62670 R21 4.49172 -0.00028 0.00000 0.02312 0.02316 4.51487 R22 4.59296 0.00056 0.00000 0.03366 0.03370 4.62666 R23 5.23725 0.00011 0.00000 0.01142 0.01135 5.24860 R24 4.49556 -0.00032 0.00000 0.01836 0.01840 4.51395 R25 5.94800 0.00083 0.00000 0.07947 0.07938 6.02738 R26 4.49668 -0.00029 0.00000 0.01345 0.01340 4.51009 R27 5.16725 0.00048 0.00000 0.07078 0.07075 5.23801 R28 4.59996 0.00060 0.00000 0.02389 0.02404 4.62400 R29 2.62424 -0.00098 0.00000 0.00403 0.00414 2.62838 R30 2.03076 -0.00019 0.00000 -0.00005 -0.00001 2.03074 R31 2.03234 0.00007 0.00000 0.00096 0.00087 2.03321 R32 2.62840 -0.00079 0.00000 -0.00171 -0.00167 2.62673 R33 2.03264 -0.00039 0.00000 0.00106 0.00112 2.03375 R34 2.03314 -0.00023 0.00000 0.00055 0.00053 2.03367 R35 2.03076 -0.00004 0.00000 -0.00031 -0.00031 2.03045 A1 2.07165 0.00016 0.00000 0.00088 0.00083 2.07248 A2 2.08053 -0.00018 0.00000 -0.00463 -0.00458 2.07596 A3 1.98749 -0.00001 0.00000 -0.00349 -0.00354 1.98395 A4 2.09982 -0.00017 0.00000 0.00200 0.00192 2.10174 A5 2.06195 -0.00012 0.00000 0.00158 0.00165 2.06360 A6 2.06397 0.00016 0.00000 -0.00205 -0.00207 2.06190 A7 2.07645 -0.00010 0.00000 0.00023 0.00023 2.07668 A8 2.07175 -0.00012 0.00000 0.00265 0.00268 2.07442 A9 1.98503 0.00005 0.00000 -0.00165 -0.00168 1.98335 A10 2.07243 0.00013 0.00000 0.00022 0.00016 2.07260 A11 2.08030 -0.00018 0.00000 -0.00439 -0.00434 2.07596 A12 1.98703 0.00002 0.00000 -0.00308 -0.00312 1.98391 A13 2.09977 -0.00017 0.00000 0.00225 0.00218 2.10195 A14 2.06127 -0.00009 0.00000 0.00213 0.00219 2.06347 A15 2.06412 0.00013 0.00000 -0.00227 -0.00230 2.06182 A16 2.07693 -0.00009 0.00000 -0.00039 -0.00039 2.07654 A17 2.07141 -0.00015 0.00000 0.00313 0.00316 2.07457 A18 1.98539 0.00007 0.00000 -0.00214 -0.00216 1.98323 D1 -0.60505 -0.00064 0.00000 -0.02846 -0.02853 -0.63358 D2 2.90023 -0.00024 0.00000 -0.03270 -0.03271 2.86752 D3 3.11989 -0.00060 0.00000 -0.01400 -0.01414 3.10575 D4 0.34198 -0.00020 0.00000 -0.01824 -0.01832 0.32366 D5 -3.10399 0.00024 0.00000 0.00448 0.00454 -3.09945 D6 0.63347 0.00051 0.00000 0.00282 0.00288 0.63635 D7 -0.32649 -0.00022 0.00000 0.00947 0.00947 -0.31702 D8 -2.87221 0.00005 0.00000 0.00781 0.00781 -2.86440 D9 -0.60778 -0.00060 0.00000 -0.02578 -0.02585 -0.63363 D10 2.89922 -0.00023 0.00000 -0.03168 -0.03170 2.86753 D11 3.11714 -0.00056 0.00000 -0.01143 -0.01157 3.10557 D12 0.34096 -0.00018 0.00000 -0.01733 -0.01741 0.32354 D13 -3.10482 0.00022 0.00000 0.00534 0.00540 -3.09942 D14 0.63161 0.00050 0.00000 0.00498 0.00503 0.63664 D15 -0.32922 -0.00020 0.00000 0.01215 0.01216 -0.31706 D16 -2.87597 0.00009 0.00000 0.01179 0.01179 -2.86418 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.057689 0.001800 NO RMS Displacement 0.020211 0.001200 NO Predicted change in Energy=-2.825625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.980152 3.402218 0.811896 2 6 0 -6.271848 3.770575 0.450758 3 6 0 -7.154594 4.266395 1.403123 4 1 0 -8.160584 4.507428 1.106326 5 1 0 -6.773325 4.897001 2.184997 6 1 0 -6.681041 3.366396 -0.458837 7 1 0 -4.468088 3.979628 1.559671 8 1 0 -4.327407 2.990041 0.062340 9 6 0 -5.313507 1.781759 1.947827 10 6 0 -6.194201 2.277355 2.903497 11 6 0 -7.486035 2.645975 2.546559 12 1 0 -8.135184 3.063289 3.296627 13 1 0 -8.003113 2.068918 1.802172 14 1 0 -5.784051 2.681552 3.812697 15 1 0 -5.699246 1.153857 1.165677 16 1 0 -4.308841 1.535293 2.243673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390895 0.000000 3 C 2.413411 1.389992 0.000000 4 H 3.379842 2.130738 1.076198 0.000000 5 H 2.708367 2.127886 1.074410 1.799940 0.000000 6 H 2.123458 1.076180 2.121591 2.437363 3.056326 7 H 1.074606 2.127661 2.706300 3.757475 2.558657 8 H 1.076011 2.130952 3.379315 4.252719 3.758282 9 C 2.006826 2.667400 3.140019 4.030290 3.448485 10 C 2.667213 2.872571 2.670160 3.474149 2.777439 11 C 3.140129 2.670460 2.010736 2.448325 2.388681 12 H 4.030260 3.474370 2.448342 2.623662 2.540252 13 H 3.449149 2.778351 2.389169 2.540734 3.107569 14 H 3.189109 3.567429 3.193143 4.038091 2.921692 15 H 2.386919 2.772399 3.444170 4.160306 4.025392 16 H 2.446641 3.473388 4.032834 4.996306 4.168717 6 7 8 9 10 6 H 0.000000 7 H 3.057383 0.000000 8 H 2.439849 1.800298 0.000000 9 C 3.189554 2.386634 2.446916 0.000000 10 C 3.567677 2.771834 3.473473 1.390879 0.000000 11 C 3.193655 3.443919 4.033195 2.413551 1.390007 12 H 4.038554 4.159842 4.996514 3.379858 2.130647 13 H 2.922924 4.025670 4.169688 2.708810 2.128033 14 H 4.418100 2.914255 4.035115 2.123388 1.076217 15 H 2.915184 3.107404 2.543790 1.074623 2.127733 16 H 4.035323 2.543224 2.621993 1.075930 2.130870 11 12 13 14 15 11 C 0.000000 12 H 1.076172 0.000000 13 H 1.074466 1.799892 0.000000 14 H 2.121584 2.437187 3.056430 0.000000 15 H 2.706634 3.757748 2.559348 3.057410 0.000000 16 H 3.379337 4.252574 3.758633 2.439670 1.800221 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 -0.970644 -1.205888 -0.258100 2 6 0 -1.409388 0.000613 0.277106 3 6 0 -0.971324 1.207521 -0.255389 4 1 0 -1.294438 2.126897 0.201280 5 1 0 -0.823170 1.282581 -1.316884 6 1 0 -1.800963 0.000499 1.279520 7 1 0 -0.820551 -1.276072 -1.319855 8 1 0 -1.298517 -2.125813 0.193605 9 6 0 0.968642 -1.207541 0.258155 10 6 0 1.409212 -0.001749 -0.277108 11 6 0 0.973451 1.206003 0.255403 12 1 0 1.298112 2.124658 -0.201560 13 1 0 0.825955 1.281662 1.317004 14 1 0 1.800423 -0.002587 -1.279702 15 1 0 0.818757 -1.277674 1.319960 16 1 0 1.294702 -2.127907 -0.193769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5868622 4.0614317 2.4809551 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 231.9854769691 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) = -231.619295088 A.U. after 13 cycles Convg = 0.7990D-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 -0.000407614 0.000488862 -0.000332212 2 6 -0.000333884 0.000417130 -0.000083433 3 6 0.000416291 0.000773651 -0.001237226 4 1 0.000097523 -0.000052663 -0.000194248 5 1 0.000110939 -0.000347736 0.000183194 6 1 0.000234554 0.000020921 0.000192227 7 1 -0.000102572 -0.000158124 -0.000008960 8 1 -0.000047052 -0.000059808 -0.000142403 9 6 -0.000472288 -0.000145584 0.000517661 10 6 -0.000444121 -0.000132600 0.000333039 11 6 0.000333450 -0.001111152 0.001014194 12 1 0.000169136 -0.000039083 0.000128910 13 1 0.000253695 0.000254618 -0.000272559 14 1 0.000033246 -0.000139728 -0.000286235 15 1 0.000035063 0.000204142 0.000025979 16 1 0.000123632 0.000027155 0.000162071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237226 RMS 0.000385477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000809208 RMS 0.000232102 Search for a saddle point. Step number 12 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.07589 0.00786 0.00854 0.01056 0.01572 Eigenvalues --- 0.01694 0.01725 0.01990 0.02145 0.02404 Eigenvalues --- 0.02469 0.02495 0.03290 0.03667 0.04185 Eigenvalues --- 0.05757 0.06160 0.08346 0.08500 0.09881 Eigenvalues --- 0.10384 0.10647 0.10835 0.11542 0.12022 Eigenvalues --- 0.13548 0.16328 0.16885 0.25140 0.33291 Eigenvalues --- 0.34426 0.35541 0.35900 0.36805 0.37588 Eigenvalues --- 0.38370 0.38601 0.39289 0.39712 0.41425 Eigenvalues --- 0.44714 0.498151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.15791 0.02043 -0.00149 -0.33240 -0.05749 R6 R7 R8 R9 R10 1 -0.03144 -0.18542 -0.10322 -0.16790 0.00177 R11 R12 R13 R14 R15 1 -0.07379 0.01219 0.07971 -0.06753 0.02911 R16 R17 R18 R19 R20 1 -0.00256 -0.01455 0.09602 0.36841 0.07721 R21 R22 R23 R24 R25 1 0.16481 0.10743 -0.05426 0.16826 -0.03491 R26 R27 R28 R29 R30 1 -0.19008 0.03327 -0.07629 0.16011 0.02031 R31 R32 R33 R34 R35 1 0.00110 -0.16788 0.00107 0.00070 -0.01437 A1 A2 A3 A4 A5 1 -0.08335 -0.03039 -0.02731 0.00126 -0.02608 A6 A7 A8 A9 A10 1 0.03408 0.03444 0.09533 0.03413 -0.07782 A11 A12 A13 A14 A15 1 -0.02709 -0.03255 -0.00447 -0.02862 0.03545 A16 A17 A18 D1 D2 1 0.04038 0.10187 0.02864 -0.04244 -0.07799 D3 D4 D5 D6 D7 1 0.21887 0.18331 0.20764 -0.09947 0.23106 D8 D9 D10 D11 D12 1 -0.07606 -0.06268 -0.07719 0.19402 0.17951 D13 D14 D15 D16 1 0.23307 -0.08469 0.23468 -0.08308 RFO step: Lambda0=2.378272400D-06 Lambda=-3.59801927D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00451499 RMS(Int)= 0.00001076 Iteration 2 RMS(Cart)= 0.00001174 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62841 -0.00055 0.00000 -0.00122 -0.00122 2.62719 R2 2.03071 -0.00005 0.00000 -0.00038 -0.00038 2.03033 R3 2.03337 -0.00001 0.00000 0.00035 0.00035 2.03371 R4 3.79235 0.00025 0.00000 0.01288 0.01288 3.80523 R5 5.04030 0.00013 0.00000 0.01179 0.01179 5.05210 R6 6.02654 -0.00003 0.00000 0.01601 0.01601 6.04255 R7 4.51062 -0.00013 0.00000 0.00721 0.00722 4.51784 R8 4.62348 0.00019 0.00000 0.00852 0.00852 4.63200 R9 2.62670 -0.00078 0.00000 -0.00079 -0.00079 2.62591 R10 2.03369 -0.00024 0.00000 -0.00032 -0.00033 2.03336 R11 5.04065 0.00012 0.00000 0.01172 0.01172 5.05238 R12 5.42837 0.00043 0.00000 0.00963 0.00963 5.43800 R13 5.04644 0.00018 0.00000 0.00803 0.00803 5.05447 R14 5.25032 -0.00023 0.00000 -0.00262 -0.00262 5.24770 R15 5.23907 -0.00007 0.00000 0.01275 0.01275 5.25182 R16 2.03372 -0.00025 0.00000 -0.00023 -0.00023 2.03349 R17 2.03034 0.00006 0.00000 -0.00023 -0.00023 2.03011 R18 5.04587 0.00019 0.00000 0.00758 0.00758 5.05345 R19 3.79974 0.00055 0.00000 0.01076 0.01077 3.81051 R20 4.62670 0.00033 0.00000 0.01273 0.01273 4.63943 R21 4.51487 -0.00007 0.00000 0.00262 0.00262 4.51750 R22 4.62666 0.00034 0.00000 0.01223 0.01224 4.63890 R23 5.24860 -0.00020 0.00000 -0.00319 -0.00319 5.24541 R24 4.51395 -0.00006 0.00000 0.00248 0.00248 4.51643 R25 6.02738 -0.00003 0.00000 0.01563 0.01563 6.04302 R26 4.51009 -0.00013 0.00000 0.00786 0.00786 4.51795 R27 5.23801 -0.00005 0.00000 0.01378 0.01378 5.25179 R28 4.62400 0.00018 0.00000 0.00752 0.00752 4.63152 R29 2.62838 -0.00056 0.00000 -0.00122 -0.00122 2.62716 R30 2.03074 -0.00006 0.00000 -0.00043 -0.00043 2.03031 R31 2.03321 0.00004 0.00000 0.00046 0.00046 2.03367 R32 2.62673 -0.00081 0.00000 -0.00082 -0.00082 2.62592 R33 2.03375 -0.00026 0.00000 -0.00035 -0.00035 2.03340 R34 2.03367 -0.00022 0.00000 -0.00018 -0.00018 2.03349 R35 2.03045 0.00003 0.00000 -0.00025 -0.00025 2.03019 A1 2.07248 0.00005 0.00000 0.00157 0.00157 2.07405 A2 2.07596 -0.00009 0.00000 -0.00013 -0.00013 2.07583 A3 1.98395 0.00008 0.00000 0.00074 0.00073 1.98468 A4 2.10174 -0.00007 0.00000 0.00070 0.00070 2.10244 A5 2.06360 -0.00012 0.00000 -0.00032 -0.00033 2.06328 A6 2.06190 0.00015 0.00000 0.00046 0.00046 2.06235 A7 2.07668 -0.00011 0.00000 0.00060 0.00060 2.07727 A8 2.07442 0.00006 0.00000 -0.00012 -0.00012 2.07431 A9 1.98335 0.00017 0.00000 0.00111 0.00111 1.98446 A10 2.07260 0.00004 0.00000 0.00134 0.00134 2.07394 A11 2.07596 -0.00009 0.00000 -0.00015 -0.00015 2.07580 A12 1.98391 0.00009 0.00000 0.00085 0.00085 1.98476 A13 2.10195 -0.00009 0.00000 0.00071 0.00071 2.10265 A14 2.06347 -0.00010 0.00000 -0.00017 -0.00017 2.06330 A15 2.06182 0.00015 0.00000 0.00042 0.00042 2.06223 A16 2.07654 -0.00010 0.00000 0.00052 0.00052 2.07706 A17 2.07457 0.00005 0.00000 -0.00015 -0.00015 2.07442 A18 1.98323 0.00018 0.00000 0.00115 0.00114 1.98437 D1 -0.63358 -0.00009 0.00000 -0.00104 -0.00104 -0.63462 D2 2.86752 0.00001 0.00000 -0.00370 -0.00369 2.86383 D3 3.10575 -0.00018 0.00000 -0.00518 -0.00518 3.10057 D4 0.32366 -0.00009 0.00000 -0.00784 -0.00783 0.31583 D5 -3.09945 0.00025 0.00000 -0.00301 -0.00301 -3.10246 D6 0.63635 -0.00003 0.00000 -0.00625 -0.00625 0.63010 D7 -0.31702 0.00010 0.00000 -0.00052 -0.00052 -0.31753 D8 -2.86440 -0.00018 0.00000 -0.00376 -0.00376 -2.86815 D9 -0.63363 -0.00008 0.00000 -0.00029 -0.00029 -0.63392 D10 2.86753 0.00001 0.00000 -0.00334 -0.00334 2.86419 D11 3.10557 -0.00018 0.00000 -0.00422 -0.00422 3.10135 D12 0.32354 -0.00009 0.00000 -0.00727 -0.00727 0.31627 D13 -3.09942 0.00024 0.00000 -0.00329 -0.00329 -3.10271 D14 0.63664 -0.00004 0.00000 -0.00641 -0.00641 0.63023 D15 -0.31706 0.00010 0.00000 -0.00036 -0.00036 -0.31743 D16 -2.86418 -0.00018 0.00000 -0.00348 -0.00348 -2.86766 Item Value Threshold Converged? Maximum Force 0.000809 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.011235 0.001800 NO RMS Displacement 0.004522 0.001200 NO Predicted change in Energy=-1.684704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.981095 3.403855 0.807775 2 6 0 -6.272609 3.772787 0.449060 3 6 0 -7.153853 4.268966 1.402018 4 1 0 -8.159261 4.513177 1.106287 5 1 0 -6.770459 4.894694 2.186597 6 1 0 -6.682314 3.370756 -0.461054 7 1 0 -4.465815 3.980388 1.553726 8 1 0 -4.331449 2.986836 0.057941 9 6 0 -5.313304 1.780629 1.952121 10 6 0 -6.195333 2.276118 2.905677 11 6 0 -7.486802 2.643354 2.547676 12 1 0 -8.138151 3.057890 3.297242 13 1 0 -8.000508 2.068911 1.799135 14 1 0 -5.786828 2.678849 3.816046 15 1 0 -5.695965 1.151410 1.169831 16 1 0 -4.307470 1.539063 2.248923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390250 0.000000 3 C 2.412968 1.389573 0.000000 4 H 3.379414 2.130629 1.076077 0.000000 5 H 2.706580 2.127338 1.074287 1.800388 0.000000 6 H 2.122538 1.076008 2.121359 2.437838 3.056176 7 H 1.074405 2.127884 2.707737 3.758405 2.558880 8 H 1.076195 2.130444 3.378810 4.252162 3.757641 9 C 2.013642 2.673603 3.143573 4.035062 3.446111 10 C 2.673454 2.877666 2.674172 3.478398 2.775750 11 C 3.143913 2.674711 2.016433 2.454800 2.389992 12 H 4.035361 3.479004 2.455081 2.630321 2.545184 13 H 3.446987 2.776964 2.390557 2.545520 3.106154 14 H 3.197582 3.573413 3.197618 4.041781 2.921062 15 H 2.390738 2.779145 3.449420 4.168134 4.024988 16 H 2.451149 3.477184 4.033797 4.998727 4.162987 6 7 8 9 10 6 H 0.000000 7 H 3.056772 0.000000 8 H 2.437891 1.800714 0.000000 9 C 3.197828 2.390795 2.450896 0.000000 10 C 3.573550 2.779127 3.476893 1.390236 0.000000 11 C 3.198245 3.449923 4.033982 2.413105 1.389575 12 H 4.042540 4.168561 4.998909 3.379424 2.130501 13 H 2.922480 4.025919 4.163692 2.706949 2.127446 14 H 4.424275 2.925264 4.041822 2.122555 1.076029 15 H 2.925434 3.108659 2.543027 1.074394 2.127792 16 H 4.042148 2.543314 2.626219 1.076173 2.130400 11 12 13 14 15 11 C 0.000000 12 H 1.076078 0.000000 13 H 1.074333 1.800375 0.000000 14 H 2.121305 2.437530 3.056195 0.000000 15 H 2.707666 3.758300 2.559053 3.056759 0.000000 16 H 3.378886 4.252050 3.757869 2.437926 1.800732 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 0.976067 1.204697 -0.256300 2 6 0 1.412075 -0.002955 0.276869 3 6 0 0.972454 -1.208269 -0.256859 4 1 0 1.295906 -2.128905 0.196737 5 1 0 0.818970 -1.280125 -1.317694 6 1 0 1.805544 -0.004423 1.278355 7 1 0 0.826906 1.278743 -1.317721 8 1 0 1.301876 2.123251 0.200100 9 6 0 -0.971220 1.208505 0.256352 10 6 0 -1.411790 0.002586 -0.276950 11 6 0 -0.977433 -1.204592 0.256882 12 1 0 -1.304777 -2.123722 -0.196979 13 1 0 -0.824859 -1.277336 1.317834 14 1 0 -1.805060 0.002659 -1.278537 15 1 0 -0.821710 1.281714 1.317771 16 1 0 -1.293708 2.128312 -0.199834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5889072 4.0440870 2.4746128 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 231.8306762052 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) = -231.619315441 A.U. after 13 cycles Convg = 0.7200D-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 -0.000067876 -0.000032759 -0.000305904 2 6 -0.000320749 0.000028334 0.000142214 3 6 0.000370839 0.000678311 -0.000583431 4 1 0.000002324 -0.000155852 -0.000089927 5 1 0.000068048 -0.000131039 0.000104915 6 1 0.000101545 -0.000064339 0.000131038 7 1 -0.000136390 -0.000180759 0.000163575 8 1 -0.000064357 0.000135805 -0.000034813 9 6 0.000062154 0.000034379 0.000302026 10 6 -0.000292210 0.000146760 0.000072204 11 6 0.000097857 -0.000884834 0.000448241 12 1 0.000139268 0.000127186 0.000035731 13 1 0.000116280 0.000111384 -0.000154531 14 1 0.000050033 -0.000002617 -0.000184643 15 1 -0.000036120 0.000235820 -0.000118123 16 1 -0.000090647 -0.000045780 0.000071430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884834 RMS 0.000240278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000418942 RMS 0.000120154 Search for a saddle point. Step number 13 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 Eigenvalues --- -0.07572 0.00689 0.00855 0.01061 0.01576 Eigenvalues --- 0.01701 0.01730 0.01991 0.02148 0.02396 Eigenvalues --- 0.02485 0.02496 0.03261 0.03668 0.04219 Eigenvalues --- 0.05681 0.06148 0.08325 0.08503 0.09880 Eigenvalues --- 0.10383 0.10643 0.10836 0.11529 0.12026 Eigenvalues --- 0.13523 0.16328 0.16875 0.25143 0.33286 Eigenvalues --- 0.34419 0.35554 0.35888 0.36801 0.37585 Eigenvalues --- 0.38367 0.38595 0.39297 0.39704 0.41420 Eigenvalues --- 0.44714 0.495781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.15792 0.02038 -0.00138 -0.30843 -0.03309 R6 R7 R8 R9 R10 1 0.00446 -0.17122 -0.08538 -0.16861 0.00210 R11 R12 R13 R14 R15 1 -0.04981 0.03055 0.09566 -0.07020 0.05888 R16 R17 R18 R19 R20 1 -0.00253 -0.01499 0.11102 0.39134 0.10207 R21 R22 R23 R24 R25 1 0.17425 0.13160 -0.05863 0.17701 0.00015 R26 R27 R28 R29 R30 1 -0.17455 0.06531 -0.05975 0.16011 0.02022 R31 R32 R33 R34 R35 1 0.00128 -0.16862 0.00142 0.00083 -0.01481 A1 A2 A3 A4 A5 1 -0.08101 -0.03035 -0.02595 0.00309 -0.02578 A6 A7 A8 A9 A10 1 0.03390 0.03527 0.09609 0.03544 -0.07574 A11 A12 A13 A14 A15 1 -0.02712 -0.03113 -0.00259 -0.02814 0.03529 A16 A17 A18 D1 D2 1 0.04111 0.10269 0.02988 -0.04599 -0.08774 D3 D4 D5 D6 D7 1 0.21033 0.16858 0.20296 -0.11168 0.23277 D8 D9 D10 D11 D12 1 -0.08187 -0.06491 -0.08620 0.18708 0.16578 D13 D14 D15 D16 1 0.22825 -0.09680 0.23688 -0.08817 RFO step: Lambda0=2.782328099D-06 Lambda=-8.74972200D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140044 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62719 -0.00019 0.00000 -0.00166 -0.00166 2.62553 R2 2.03033 0.00004 0.00000 -0.00030 -0.00030 2.03004 R3 2.03371 -0.00013 0.00000 -0.00017 -0.00017 2.03354 R4 3.80523 0.00009 0.00000 0.01081 0.01080 3.81604 R5 5.05210 0.00007 0.00000 0.00597 0.00597 5.05807 R6 6.04255 -0.00005 0.00000 0.00503 0.00503 6.04758 R7 4.51784 -0.00012 0.00000 0.00355 0.00355 4.52139 R8 4.63200 0.00009 0.00000 0.00775 0.00775 4.63975 R9 2.62591 -0.00040 0.00000 0.00037 0.00037 2.62628 R10 2.03336 -0.00010 0.00000 -0.00021 -0.00021 2.03315 R11 5.05238 0.00005 0.00000 0.00537 0.00537 5.05775 R12 5.43800 0.00012 0.00000 0.00133 0.00133 5.43933 R13 5.05447 0.00002 0.00000 0.00153 0.00153 5.05600 R14 5.24770 -0.00014 0.00000 -0.00119 -0.00119 5.24651 R15 5.25182 -0.00008 0.00000 0.00074 0.00075 5.25257 R16 2.03349 -0.00008 0.00000 -0.00020 -0.00020 2.03329 R17 2.03011 0.00002 0.00000 0.00004 0.00004 2.03015 R18 5.05345 0.00005 0.00000 0.00228 0.00228 5.05573 R19 3.81051 0.00031 0.00000 0.00346 0.00346 3.81397 R20 4.63943 0.00008 0.00000 0.00307 0.00307 4.64250 R21 4.51750 0.00005 0.00000 0.00166 0.00166 4.51916 R22 4.63890 0.00011 0.00000 0.00327 0.00327 4.64217 R23 5.24541 -0.00010 0.00000 0.00045 0.00045 5.24586 R24 4.51643 0.00006 0.00000 0.00234 0.00234 4.51877 R25 6.04302 -0.00004 0.00000 0.00429 0.00428 6.04730 R26 4.51795 -0.00012 0.00000 0.00381 0.00381 4.52175 R27 5.25179 -0.00008 0.00000 0.00150 0.00150 5.25329 R28 4.63152 0.00011 0.00000 0.00822 0.00822 4.63974 R29 2.62716 -0.00019 0.00000 -0.00169 -0.00169 2.62547 R30 2.03031 0.00005 0.00000 -0.00026 -0.00026 2.03005 R31 2.03367 -0.00011 0.00000 -0.00010 -0.00010 2.03357 R32 2.62592 -0.00042 0.00000 0.00041 0.00041 2.62633 R33 2.03340 -0.00011 0.00000 -0.00023 -0.00023 2.03317 R34 2.03349 -0.00006 0.00000 -0.00011 -0.00011 2.03338 R35 2.03019 0.00001 0.00000 -0.00007 -0.00007 2.03013 A1 2.07405 -0.00001 0.00000 0.00117 0.00117 2.07521 A2 2.07583 -0.00005 0.00000 0.00097 0.00096 2.07679 A3 1.98468 0.00007 0.00000 0.00105 0.00105 1.98573 A4 2.10244 -0.00001 0.00000 0.00109 0.00109 2.10353 A5 2.06328 -0.00008 0.00000 -0.00043 -0.00043 2.06285 A6 2.06235 0.00008 0.00000 -0.00013 -0.00013 2.06223 A7 2.07727 -0.00010 0.00000 -0.00078 -0.00078 2.07649 A8 2.07431 0.00009 0.00000 0.00026 0.00026 2.07456 A9 1.98446 0.00012 0.00000 0.00124 0.00124 1.98570 A10 2.07394 0.00000 0.00000 0.00131 0.00130 2.07524 A11 2.07580 -0.00005 0.00000 0.00089 0.00089 2.07669 A12 1.98476 0.00006 0.00000 0.00107 0.00107 1.98582 A13 2.10265 -0.00003 0.00000 0.00081 0.00081 2.10346 A14 2.06330 -0.00008 0.00000 -0.00039 -0.00039 2.06290 A15 2.06223 0.00010 0.00000 0.00001 0.00001 2.06224 A16 2.07706 -0.00009 0.00000 -0.00053 -0.00053 2.07653 A17 2.07442 0.00009 0.00000 0.00005 0.00005 2.07447 A18 1.98437 0.00012 0.00000 0.00125 0.00125 1.98563 D1 -0.63462 0.00006 0.00000 0.00520 0.00520 -0.62941 D2 2.86383 0.00009 0.00000 0.00356 0.00356 2.86739 D3 3.10057 0.00003 0.00000 -0.00091 -0.00091 3.09966 D4 0.31583 0.00005 0.00000 -0.00255 -0.00256 0.31327 D5 -3.10246 0.00019 0.00000 -0.00195 -0.00195 -3.10442 D6 0.63010 -0.00005 0.00000 -0.00366 -0.00366 0.62644 D7 -0.31753 0.00013 0.00000 -0.00037 -0.00037 -0.31791 D8 -2.86815 -0.00011 0.00000 -0.00208 -0.00208 -2.87024 D9 -0.63392 0.00005 0.00000 0.00479 0.00479 -0.62913 D10 2.86419 0.00008 0.00000 0.00347 0.00347 2.86767 D11 3.10135 0.00001 0.00000 -0.00147 -0.00147 3.09988 D12 0.31627 0.00004 0.00000 -0.00279 -0.00279 0.31349 D13 -3.10271 0.00020 0.00000 -0.00178 -0.00178 -3.10449 D14 0.63023 -0.00005 0.00000 -0.00360 -0.00360 0.62663 D15 -0.31743 0.00013 0.00000 -0.00055 -0.00055 -0.31797 D16 -2.86766 -0.00012 0.00000 -0.00237 -0.00237 -2.87003 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.004390 0.001800 NO RMS Displacement 0.001401 0.001200 NO Predicted change in Energy=-2.983512D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.981038 3.405766 0.805508 2 6 0 -6.272690 3.773047 0.449011 3 6 0 -7.153635 4.270120 1.402061 4 1 0 -8.158736 4.514346 1.105681 5 1 0 -6.769798 4.894802 2.187284 6 1 0 -6.682868 3.370501 -0.460528 7 1 0 -4.465603 3.979943 1.552943 8 1 0 -4.332120 2.987338 0.055958 9 6 0 -5.313607 1.778757 1.954444 10 6 0 -6.195528 2.275695 2.906038 11 6 0 -7.487305 2.642426 2.547778 12 1 0 -8.138481 3.056655 3.297579 13 1 0 -8.000063 2.068810 1.798004 14 1 0 -5.787173 2.679002 3.816076 15 1 0 -5.695249 1.151551 1.170229 16 1 0 -4.307323 1.538924 2.250935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389371 0.000000 3 C 2.413123 1.389766 0.000000 4 H 3.378878 2.130236 1.075971 0.000000 5 H 2.706694 2.127685 1.074307 1.801045 0.000000 6 H 2.121395 1.075894 2.121361 2.437125 3.056462 7 H 1.074249 2.127684 2.707857 3.758306 2.559037 8 H 1.076105 2.130174 3.379123 4.251665 3.758090 9 C 2.019359 2.676446 3.146064 4.037152 3.447382 10 C 2.676616 2.878368 2.675378 3.479516 2.775989 11 C 3.146358 2.675522 2.018265 2.456532 2.391228 12 H 4.037542 3.479761 2.456707 2.632431 2.546534 13 H 3.447754 2.776332 2.391438 2.546593 3.106657 14 H 3.200243 3.573484 3.197866 4.042158 2.920323 15 H 2.392614 2.779539 3.450524 4.169092 4.025045 16 H 2.455249 3.478636 4.035036 4.999812 4.162902 6 7 8 9 10 6 H 0.000000 7 H 3.056427 0.000000 8 H 2.437127 1.801123 0.000000 9 C 3.200095 2.392808 2.455245 0.000000 10 C 3.573495 2.779923 3.478747 1.389339 0.000000 11 C 3.197987 3.450990 4.035260 2.413075 1.389795 12 H 4.042361 4.169683 5.000130 3.378898 2.130322 13 H 2.920679 4.025530 4.163198 2.706593 2.127647 14 H 4.423774 2.925879 4.043604 2.121410 1.075909 15 H 2.925491 3.107781 2.543586 1.074258 2.127678 16 H 4.043503 2.543780 2.629912 1.076120 2.130096 11 12 13 14 15 11 C 0.000000 12 H 1.076019 0.000000 13 H 1.074298 1.801033 0.000000 14 H 2.121406 2.437234 3.056440 0.000000 15 H 2.707733 3.758248 2.558835 3.056479 0.000000 16 H 3.379071 4.251675 3.757958 2.437088 1.801200 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 -0.978615 1.205151 0.255865 2 6 0 -1.412218 -0.002365 -0.277283 3 6 0 -0.973877 -1.207967 0.257349 4 1 0 -1.298095 -2.128013 -0.196647 5 1 0 -0.819667 -1.279304 1.318134 6 1 0 -1.804523 -0.004008 -1.279103 7 1 0 -0.827153 1.279722 1.316766 8 1 0 -1.302656 2.123647 -0.201698 9 6 0 0.974816 1.207997 -0.255906 10 6 0 1.412211 0.001922 0.277320 11 6 0 0.977658 -1.205076 -0.257328 12 1 0 1.304788 -2.124159 0.196642 13 1 0 0.823915 -1.276863 -1.318142 14 1 0 1.804496 0.001529 1.279165 15 1 0 0.822898 1.281971 -1.316793 16 1 0 1.296151 2.127505 0.201570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886250 4.0370158 2.4720523 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 231.7644652532 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) = -231.619320357 A.U. after 14 cycles Convg = 0.3002D-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 -0.000118495 0.000163035 -0.000328224 2 6 0.000006202 -0.000006385 0.000039228 3 6 0.000211708 0.000003251 -0.000018015 4 1 -0.000062519 -0.000074773 0.000001327 5 1 0.000030877 -0.000023686 -0.000016589 6 1 0.000027829 -0.000033847 0.000036304 7 1 -0.000101083 -0.000104973 0.000157828 8 1 -0.000055584 0.000096484 -0.000019449 9 6 0.000015324 -0.000118018 0.000365563 10 6 -0.000050027 0.000026845 -0.000028563 11 6 0.000151941 -0.000153377 -0.000043476 12 1 0.000037130 0.000096094 -0.000011697 13 1 0.000039597 0.000005347 -0.000023172 14 1 0.000021145 0.000005677 -0.000059837 15 1 -0.000058888 0.000160661 -0.000092953 16 1 -0.000095157 -0.000042336 0.000041724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365563 RMS 0.000105709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000227452 RMS 0.000071106 Search for a saddle point. Step number 14 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 Eigenvalues --- -0.07485 0.00529 0.00855 0.01037 0.01576 Eigenvalues --- 0.01712 0.01776 0.01915 0.01994 0.02151 Eigenvalues --- 0.02495 0.02609 0.03276 0.03664 0.04065 Eigenvalues --- 0.05593 0.06206 0.08295 0.08516 0.09884 Eigenvalues --- 0.10392 0.10627 0.10841 0.11524 0.12029 Eigenvalues --- 0.13468 0.16334 0.16859 0.25145 0.33282 Eigenvalues --- 0.34419 0.35567 0.35878 0.36803 0.37587 Eigenvalues --- 0.38367 0.38591 0.39278 0.39701 0.41422 Eigenvalues --- 0.44715 0.490111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.16088 0.01989 0.00024 -0.31441 -0.04443 R6 R7 R8 R9 R10 1 -0.01456 -0.16727 -0.09563 -0.16646 0.00261 R11 R12 R13 R14 R15 1 -0.06071 0.01248 0.08973 -0.07943 0.05622 R16 R17 R18 R19 R20 1 -0.00400 -0.01461 0.10605 0.39122 0.10711 R21 R22 R23 R24 R25 1 0.16924 0.13578 -0.06526 0.17279 -0.01787 R26 R27 R28 R29 R30 1 -0.17046 0.06188 -0.07076 0.16244 0.02005 R31 R32 R33 R34 R35 1 0.00306 -0.16581 0.00205 -0.00013 -0.01493 A1 A2 A3 A4 A5 1 -0.07971 -0.02904 -0.02579 0.00641 -0.02626 A6 A7 A8 A9 A10 1 0.03164 0.03602 0.09750 0.03474 -0.07364 A11 A12 A13 A14 A15 1 -0.02710 -0.03055 0.00045 -0.02866 0.03321 A16 A17 A18 D1 D2 1 0.04276 0.10298 0.02914 -0.04344 -0.08668 D3 D4 D5 D6 D7 1 0.21103 0.16779 0.19717 -0.12060 0.22890 D8 D9 D10 D11 D12 1 -0.08887 -0.06239 -0.08468 0.18770 0.16541 D13 D14 D15 D16 1 0.22142 -0.10640 0.23141 -0.09641 RFO step: Lambda0=1.181642904D-08 Lambda=-8.12413447D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00247210 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62553 -0.00023 0.00000 -0.00124 -0.00124 2.62429 R2 2.03004 0.00005 0.00000 -0.00024 -0.00024 2.02979 R3 2.03354 -0.00011 0.00000 -0.00006 -0.00007 2.03348 R4 3.81604 0.00013 0.00000 0.01105 0.01105 3.82709 R5 5.05807 0.00003 0.00000 0.00659 0.00659 5.06466 R6 6.04758 0.00000 0.00000 0.00885 0.00885 6.05643 R7 4.52139 -0.00002 0.00000 0.00216 0.00216 4.52354 R8 4.63975 0.00010 0.00000 0.01264 0.01264 4.65239 R9 2.62628 -0.00018 0.00000 -0.00092 -0.00092 2.62536 R10 2.03315 -0.00003 0.00000 -0.00029 -0.00029 2.03285 R11 5.05775 0.00004 0.00000 0.00665 0.00665 5.06440 R12 5.43933 0.00011 0.00000 0.00447 0.00447 5.44380 R13 5.05600 -0.00003 0.00000 0.00261 0.00261 5.05861 R14 5.24651 -0.00006 0.00000 -0.00164 -0.00163 5.24487 R15 5.25257 -0.00011 0.00000 -0.00315 -0.00315 5.24942 R16 2.03329 0.00006 0.00000 0.00048 0.00048 2.03377 R17 2.03015 -0.00002 0.00000 -0.00029 -0.00029 2.02986 R18 5.05573 -0.00002 0.00000 0.00371 0.00371 5.05944 R19 3.81397 0.00003 0.00000 0.00604 0.00604 3.82001 R20 4.64250 -0.00005 0.00000 0.00033 0.00033 4.64283 R21 4.51916 0.00002 0.00000 0.00385 0.00385 4.52301 R22 4.64217 -0.00003 0.00000 0.00180 0.00180 4.64397 R23 5.24586 -0.00005 0.00000 0.00062 0.00062 5.24648 R24 4.51877 0.00003 0.00000 0.00525 0.00525 4.52401 R25 6.04730 0.00000 0.00000 0.00818 0.00818 6.05548 R26 4.52175 -0.00002 0.00000 0.00212 0.00211 4.52387 R27 5.25329 -0.00012 0.00000 -0.00301 -0.00301 5.25029 R28 4.63974 0.00010 0.00000 0.01230 0.01230 4.65204 R29 2.62547 -0.00019 0.00000 -0.00106 -0.00106 2.62441 R30 2.03005 0.00004 0.00000 -0.00040 -0.00040 2.02965 R31 2.03357 -0.00013 0.00000 0.00000 0.00000 2.03357 R32 2.62633 -0.00020 0.00000 -0.00113 -0.00113 2.62520 R33 2.03317 -0.00004 0.00000 -0.00031 -0.00031 2.03286 R34 2.03338 0.00003 0.00000 0.00032 0.00032 2.03371 R35 2.03013 0.00000 0.00000 -0.00013 -0.00013 2.03000 A1 2.07521 0.00001 0.00000 -0.00025 -0.00026 2.07496 A2 2.07679 -0.00003 0.00000 0.00177 0.00177 2.07856 A3 1.98573 0.00005 0.00000 0.00072 0.00072 1.98645 A4 2.10353 -0.00007 0.00000 -0.00072 -0.00073 2.10280 A5 2.06285 -0.00002 0.00000 0.00054 0.00054 2.06339 A6 2.06223 0.00007 0.00000 0.00137 0.00137 2.06360 A7 2.07649 0.00000 0.00000 0.00074 0.00074 2.07723 A8 2.07456 -0.00002 0.00000 -0.00037 -0.00037 2.07419 A9 1.98570 0.00003 0.00000 0.00157 0.00157 1.98727 A10 2.07524 -0.00001 0.00000 -0.00060 -0.00060 2.07464 A11 2.07669 -0.00001 0.00000 0.00222 0.00222 2.07890 A12 1.98582 0.00003 0.00000 0.00051 0.00051 1.98633 A13 2.10346 -0.00006 0.00000 -0.00081 -0.00081 2.10265 A14 2.06290 -0.00002 0.00000 0.00066 0.00066 2.06357 A15 2.06224 0.00007 0.00000 0.00132 0.00132 2.06356 A16 2.07653 -0.00002 0.00000 0.00062 0.00062 2.07715 A17 2.07447 0.00000 0.00000 0.00018 0.00018 2.07465 A18 1.98563 0.00003 0.00000 0.00172 0.00171 1.98734 D1 -0.62941 0.00005 0.00000 0.00773 0.00773 -0.62169 D2 2.86739 0.00008 0.00000 0.00373 0.00373 2.87111 D3 3.09966 0.00000 0.00000 0.00340 0.00340 3.10306 D4 0.31327 0.00003 0.00000 -0.00060 -0.00060 0.31267 D5 -3.10442 0.00007 0.00000 0.00025 0.00025 -3.10417 D6 0.62644 0.00004 0.00000 -0.00381 -0.00381 0.62263 D7 -0.31791 0.00003 0.00000 0.00408 0.00408 -0.31383 D8 -2.87024 -0.00001 0.00000 0.00002 0.00002 -2.87021 D9 -0.62913 0.00004 0.00000 0.00720 0.00720 -0.62193 D10 2.86767 0.00007 0.00000 0.00325 0.00325 2.87091 D11 3.09988 -0.00001 0.00000 0.00313 0.00313 3.10301 D12 0.31349 0.00002 0.00000 -0.00082 -0.00082 0.31267 D13 -3.10449 0.00008 0.00000 0.00112 0.00112 -3.10338 D14 0.62663 0.00004 0.00000 -0.00403 -0.00403 0.62260 D15 -0.31797 0.00003 0.00000 0.00494 0.00494 -0.31303 D16 -2.87003 -0.00001 0.00000 -0.00021 -0.00021 -2.87024 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.007422 0.001800 NO RMS Displacement 0.002473 0.001200 NO Predicted change in Energy=-4.055419D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.981661 3.407842 0.803197 2 6 0 -6.273542 3.772776 0.447673 3 6 0 -7.152662 4.271164 1.401011 4 1 0 -8.159034 4.513926 1.106823 5 1 0 -6.766884 4.894977 2.185767 6 1 0 -6.683616 3.370803 -0.461982 7 1 0 -4.468717 3.980175 1.553569 8 1 0 -4.330949 2.990910 0.054418 9 6 0 -5.313955 1.777101 1.957204 10 6 0 -6.195191 2.275829 2.907680 11 6 0 -7.486556 2.640675 2.548327 12 1 0 -8.138362 3.057670 3.296291 13 1 0 -7.997564 2.067138 1.797401 14 1 0 -5.787410 2.678263 3.818166 15 1 0 -5.697356 1.153437 1.171315 16 1 0 -4.307758 1.534996 2.252142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388716 0.000000 3 C 2.411629 1.389279 0.000000 4 H 3.378064 2.130461 1.076227 0.000000 5 H 2.703719 2.126898 1.074156 1.802055 0.000000 6 H 2.121014 1.075739 2.121650 2.438184 3.056242 7 H 1.074121 2.126832 2.703981 3.755385 2.553059 8 H 1.076070 2.130641 3.378524 4.252219 3.755249 9 C 2.025208 2.679965 3.148102 4.038296 3.447375 10 C 2.680104 2.880733 2.677343 3.479777 2.776315 11 C 3.147781 2.676902 2.021463 2.457485 2.394004 12 H 4.037686 3.479017 2.456880 2.629616 2.547531 13 H 3.446970 2.775467 2.393474 2.547498 3.108388 14 H 3.204927 3.576941 3.200607 4.042974 2.921971 15 H 2.393757 2.777874 3.448318 4.166162 4.021458 16 H 2.461938 3.482539 4.037886 5.001811 4.164274 6 7 8 9 10 6 H 0.000000 7 H 3.056069 0.000000 8 H 2.438448 1.801410 0.000000 9 C 3.204422 2.393927 2.461753 0.000000 10 C 3.576612 2.778331 3.482505 1.388780 0.000000 11 C 3.199963 3.448355 4.037338 2.411510 1.389197 12 H 4.042148 4.165861 5.001059 3.377912 2.130307 13 H 2.920756 4.021434 4.163581 2.703963 2.127162 14 H 4.427467 2.926145 4.047817 2.121186 1.075743 15 H 2.925249 3.105821 2.547712 1.074046 2.126633 16 H 4.047389 2.548100 2.636326 1.076121 2.130955 11 12 13 14 15 11 C 0.000000 12 H 1.076191 0.000000 13 H 1.074228 1.802124 0.000000 14 H 2.121556 2.437884 3.056427 0.000000 15 H 2.703567 3.755015 2.552996 3.055981 0.000000 16 H 3.378610 4.252330 3.755614 2.439028 1.801321 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 0.977845 1.207484 -0.255789 2 6 0 1.413108 0.001744 0.278316 3 6 0 0.979222 -1.204144 -0.258037 4 1 0 1.303783 -2.124320 0.196057 5 1 0 0.824873 -1.273803 -1.318760 6 1 0 1.806125 0.001270 1.279692 7 1 0 0.822341 1.279253 -1.316169 8 1 0 1.299590 2.127896 0.199455 9 6 0 -0.981712 1.204463 0.255673 10 6 0 -1.413348 -0.002742 -0.278233 11 6 0 -0.975247 -1.207037 0.258061 12 1 0 -1.296401 -2.128257 -0.196253 13 1 0 -0.820015 -1.276495 1.318741 14 1 0 -1.806809 -0.004703 -1.279436 15 1 0 -0.826284 1.276492 1.315970 16 1 0 -1.306411 2.124061 -0.199241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925670 4.0265134 2.4697177 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 231.7066585658 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) = -231.619320506 A.U. after 14 cycles Convg = 0.4000D-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 0.000126670 0.000183304 -0.000068779 2 6 0.000466689 -0.000041476 -0.000114618 3 6 -0.000533600 -0.000449299 0.000301031 4 1 0.000199022 0.000045170 0.000048357 5 1 -0.000061375 0.000044500 0.000059653 6 1 -0.000073662 -0.000092090 0.000000610 7 1 0.000021119 0.000025330 0.000055122 8 1 -0.000141105 -0.000056656 0.000045412 9 6 -0.000017349 -0.000225292 0.000094810 10 6 0.000474288 -0.000289335 -0.000151135 11 6 -0.000321474 0.000819427 -0.000160025 12 1 0.000034509 -0.000196120 -0.000089747 13 1 -0.000050402 0.000005063 0.000055516 14 1 0.000023877 0.000117975 0.000001922 15 1 -0.000033617 -0.000058937 -0.000106366 16 1 -0.000113592 0.000168437 0.000028238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819427 RMS 0.000217876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000386268 RMS 0.000102196 Search for a saddle point. Step number 15 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 Eigenvalues --- -0.07838 0.00546 0.00855 0.01118 0.01516 Eigenvalues --- 0.01602 0.01715 0.01854 0.02001 0.02160 Eigenvalues --- 0.02496 0.02554 0.03390 0.03662 0.03999 Eigenvalues --- 0.05635 0.06348 0.08317 0.08532 0.09892 Eigenvalues --- 0.10398 0.10621 0.10846 0.11525 0.12032 Eigenvalues --- 0.13499 0.16341 0.16855 0.25170 0.33275 Eigenvalues --- 0.34416 0.35577 0.35912 0.36805 0.37586 Eigenvalues --- 0.38379 0.38589 0.39259 0.39698 0.41422 Eigenvalues --- 0.44717 0.488091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16311 -0.02007 -0.00214 0.37076 0.09099 R6 R7 R8 R9 R10 1 0.08114 0.17773 0.16128 0.16433 -0.00177 R11 R12 R13 R14 R15 1 0.10448 0.01755 -0.06279 0.08278 -0.04440 R16 R17 R18 R19 R20 1 0.00333 0.01481 -0.07588 -0.34483 -0.08648 R21 R22 R23 R24 R25 1 -0.14174 -0.11092 0.07603 -0.14156 0.07962 R26 R27 R28 R29 R30 1 0.18187 -0.04690 0.13770 -0.16473 -0.01967 R31 R32 R33 R34 R35 1 -0.00540 0.16416 -0.00132 -0.00074 0.01420 A1 A2 A3 A4 A5 1 0.07950 0.03175 0.03010 -0.00271 0.02843 A6 A7 A8 A9 A10 1 -0.03151 -0.03534 -0.09191 -0.02735 0.07419 A11 A12 A13 A14 A15 1 0.02935 0.03452 0.00251 0.03078 -0.03259 A16 A17 A18 D1 D2 1 -0.04046 -0.09770 -0.02111 0.07106 0.09561 D3 D4 D5 D6 D7 1 -0.19972 -0.17517 -0.19324 0.09936 -0.20600 D8 D9 D10 D11 D12 1 0.08660 0.08744 0.09165 -0.17863 -0.17442 D13 D14 D15 D16 1 -0.21383 0.08587 -0.20557 0.09413 RFO step: Lambda0=2.973626302D-06 Lambda=-7.46383732D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00174474 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62429 -0.00003 0.00000 0.00084 0.00084 2.62514 R2 2.02979 0.00004 0.00000 0.00020 0.00020 2.02999 R3 2.03348 -0.00009 0.00000 -0.00014 -0.00014 2.03333 R4 3.82709 0.00005 0.00000 -0.00821 -0.00821 3.81888 R5 5.06466 -0.00004 0.00000 -0.00587 -0.00587 5.05879 R6 6.05643 -0.00003 0.00000 -0.00922 -0.00922 6.04721 R7 4.52354 0.00003 0.00000 -0.00323 -0.00323 4.52032 R8 4.65239 -0.00003 0.00000 -0.00812 -0.00812 4.64427 R9 2.62536 0.00031 0.00000 0.00016 0.00016 2.62552 R10 2.03285 0.00008 0.00000 0.00016 0.00016 2.03301 R11 5.06440 -0.00005 0.00000 -0.00584 -0.00584 5.05856 R12 5.44380 -0.00015 0.00000 -0.00422 -0.00422 5.43957 R13 5.05861 0.00004 0.00000 -0.00241 -0.00241 5.05620 R14 5.24487 0.00015 0.00000 0.00049 0.00049 5.24536 R15 5.24942 0.00002 0.00000 -0.00194 -0.00195 5.24748 R16 2.03377 -0.00013 0.00000 -0.00030 -0.00030 2.03347 R17 2.02986 0.00009 0.00000 0.00015 0.00015 2.03001 R18 5.05944 0.00001 0.00000 -0.00295 -0.00296 5.05649 R19 3.82001 -0.00021 0.00000 -0.00406 -0.00406 3.81595 R20 4.64283 -0.00004 0.00000 -0.00178 -0.00177 4.64106 R21 4.52301 -0.00013 0.00000 -0.00289 -0.00289 4.52012 R22 4.64397 -0.00009 0.00000 -0.00273 -0.00273 4.64124 R23 5.24648 0.00013 0.00000 -0.00054 -0.00054 5.24593 R24 4.52401 -0.00014 0.00000 -0.00363 -0.00363 4.52038 R25 6.05548 -0.00002 0.00000 -0.00856 -0.00856 6.04692 R26 4.52387 0.00003 0.00000 -0.00345 -0.00345 4.52042 R27 5.25029 0.00001 0.00000 -0.00248 -0.00248 5.24781 R28 4.65204 -0.00001 0.00000 -0.00759 -0.00759 4.64445 R29 2.62441 -0.00007 0.00000 0.00073 0.00073 2.62515 R30 2.02965 0.00010 0.00000 0.00033 0.00033 2.02998 R31 2.03357 -0.00012 0.00000 -0.00023 -0.00023 2.03335 R32 2.62520 0.00039 0.00000 0.00030 0.00030 2.62551 R33 2.03286 0.00008 0.00000 0.00015 0.00015 2.03301 R34 2.03371 -0.00014 0.00000 -0.00024 -0.00024 2.03347 R35 2.03000 0.00001 0.00000 0.00002 0.00002 2.03001 A1 2.07496 0.00006 0.00000 -0.00011 -0.00011 2.07484 A2 2.07856 -0.00009 0.00000 -0.00107 -0.00108 2.07748 A3 1.98645 0.00007 0.00000 -0.00016 -0.00016 1.98628 A4 2.10280 0.00010 0.00000 0.00028 0.00028 2.10308 A5 2.06339 0.00001 0.00000 -0.00052 -0.00052 2.06287 A6 2.06360 -0.00011 0.00000 -0.00066 -0.00066 2.06293 A7 2.07723 -0.00005 0.00000 -0.00034 -0.00034 2.07689 A8 2.07419 0.00002 0.00000 0.00040 0.00040 2.07459 A9 1.98727 -0.00004 0.00000 -0.00070 -0.00070 1.98657 A10 2.07464 0.00011 0.00000 0.00021 0.00021 2.07484 A11 2.07890 -0.00015 0.00000 -0.00140 -0.00140 2.07750 A12 1.98633 0.00008 0.00000 -0.00004 -0.00004 1.98629 A13 2.10265 0.00011 0.00000 0.00035 0.00035 2.10299 A14 2.06357 0.00000 0.00000 -0.00068 -0.00068 2.06288 A15 2.06356 -0.00010 0.00000 -0.00061 -0.00061 2.06295 A16 2.07715 -0.00001 0.00000 -0.00021 -0.00021 2.07693 A17 2.07465 -0.00004 0.00000 -0.00004 -0.00004 2.07460 A18 1.98734 -0.00003 0.00000 -0.00077 -0.00078 1.98656 D1 -0.62169 0.00001 0.00000 -0.00287 -0.00287 -0.62456 D2 2.87111 0.00004 0.00000 0.00012 0.00012 2.87123 D3 3.10306 -0.00009 0.00000 -0.00033 -0.00033 3.10273 D4 0.31267 -0.00006 0.00000 0.00266 0.00266 0.31533 D5 -3.10417 -0.00013 0.00000 0.00080 0.00080 -3.10337 D6 0.62263 0.00000 0.00000 0.00222 0.00222 0.62485 D7 -0.31383 -0.00014 0.00000 -0.00216 -0.00216 -0.31599 D8 -2.87021 -0.00001 0.00000 -0.00074 -0.00074 -2.87095 D9 -0.62193 0.00002 0.00000 -0.00280 -0.00280 -0.62473 D10 2.87091 0.00004 0.00000 0.00031 0.00031 2.87122 D11 3.10301 -0.00008 0.00000 -0.00050 -0.00050 3.10251 D12 0.31267 -0.00006 0.00000 0.00260 0.00260 0.31527 D13 -3.10338 -0.00015 0.00000 0.00017 0.00017 -3.10321 D14 0.62260 0.00001 0.00000 0.00231 0.00231 0.62491 D15 -0.31303 -0.00015 0.00000 -0.00295 -0.00295 -0.31598 D16 -2.87024 0.00000 0.00000 -0.00080 -0.00080 -2.87105 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.004431 0.001800 NO RMS Displacement 0.001744 0.001200 NO Predicted change in Energy=-2.245059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.981198 3.406525 0.805313 2 6 0 -6.272965 3.772505 0.448701 3 6 0 -7.153222 4.270276 1.401435 4 1 0 -8.159110 4.512855 1.106025 5 1 0 -6.768948 4.894932 2.186371 6 1 0 -6.682816 3.369179 -0.460552 7 1 0 -4.467875 3.979576 1.555030 8 1 0 -4.330850 2.989994 0.056105 9 6 0 -5.313999 1.778128 1.954859 10 6 0 -6.195176 2.276022 2.906391 11 6 0 -7.486716 2.641933 2.548129 12 1 0 -8.137713 3.058189 3.297027 13 1 0 -7.999068 2.068332 1.798154 14 1 0 -5.786266 2.679655 3.815931 15 1 0 -5.697172 1.153381 1.169481 16 1 0 -4.308122 1.536200 2.250601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389163 0.000000 3 C 2.412284 1.389363 0.000000 4 H 3.378389 2.130196 1.076068 0.000000 5 H 2.705313 2.127284 1.074237 1.801577 0.000000 6 H 2.121159 1.075822 2.121381 2.437540 3.056394 7 H 1.074227 2.127250 2.705399 3.756489 2.555661 8 H 1.075994 2.130320 3.378582 4.251706 3.756479 9 C 2.020864 2.676876 3.146398 4.036572 3.447455 10 C 2.676996 2.878498 2.675779 3.478761 2.776028 11 C 3.146367 2.675626 2.019313 2.456038 2.392083 12 H 4.036528 3.478576 2.455941 2.630020 2.545722 13 H 3.447323 2.775727 2.391945 2.545653 3.107021 14 H 3.200046 3.573434 3.198192 4.041609 2.920374 15 H 2.392048 2.776845 3.448031 4.165480 4.022682 16 H 2.457643 3.479728 4.036192 5.000064 4.164237 6 7 8 9 10 6 H 0.000000 7 H 3.056325 0.000000 8 H 2.437716 1.801340 0.000000 9 C 3.199894 2.392104 2.457736 0.000000 10 C 3.573387 2.777020 3.479885 1.389167 0.000000 11 C 3.198015 3.448033 4.036188 2.412225 1.389358 12 H 4.041391 4.165479 5.000043 3.378362 2.130218 13 H 2.920013 4.022597 4.164135 2.705249 2.127287 14 H 4.423523 2.922263 4.043617 2.121173 1.075821 15 H 2.922030 3.105993 2.545503 1.074220 2.127249 16 H 4.043431 2.545472 2.632460 1.076002 2.130345 11 12 13 14 15 11 C 0.000000 12 H 1.076065 0.000000 13 H 1.074238 1.801571 0.000000 14 H 2.121385 2.437591 3.056409 0.000000 15 H 2.705351 3.756459 2.555600 3.056329 0.000000 16 H 3.378554 4.251731 3.756455 2.437756 1.801341 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 -0.977192 1.206380 0.256312 2 6 0 -1.412132 0.000012 -0.277801 3 6 0 -0.976537 -1.205903 0.257321 4 1 0 -1.300516 -2.125742 -0.197496 5 1 0 -0.822567 -1.277056 1.318083 6 1 0 -1.803831 -0.000434 -1.279781 7 1 0 -0.822921 1.278604 1.316948 8 1 0 -1.300784 2.125964 -0.199117 9 6 0 0.977577 1.206036 -0.256298 10 6 0 1.412243 -0.000456 0.277769 11 6 0 0.976098 -1.206188 -0.257305 12 1 0 1.299677 -2.126182 0.197471 13 1 0 0.821942 -1.277277 -1.318045 14 1 0 1.804007 -0.001038 1.279723 15 1 0 0.823271 1.278322 -1.316918 16 1 0 1.301375 2.125549 0.199148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907915 4.0350448 2.4722688 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 231.7751908345 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) = -231.619322486 A.U. after 13 cycles Convg = 0.7113D-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 -0.000028546 0.000185653 -0.000072350 2 6 0.000226929 0.000014506 -0.000098932 3 6 -0.000167313 -0.000130210 0.000062196 4 1 0.000055040 0.000020150 0.000011389 5 1 -0.000009798 0.000013975 0.000002811 6 1 -0.000018145 -0.000003823 -0.000011006 7 1 -0.000011192 0.000012024 0.000011545 8 1 -0.000041165 -0.000033776 -0.000007538 9 6 -0.000081965 -0.000138666 0.000111370 10 6 0.000186539 -0.000148146 -0.000028553 11 6 -0.000074330 0.000224665 -0.000003924 12 1 0.000014662 -0.000056285 -0.000023735 13 1 -0.000017351 -0.000009942 0.000011746 14 1 -0.000004114 0.000011428 0.000017370 15 1 -0.000020474 -0.000004400 -0.000004830 16 1 -0.000008776 0.000042847 0.000022442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226929 RMS 0.000081418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101399 RMS 0.000033474 Search for a saddle point. Step number 16 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 Eigenvalues --- -0.07596 0.00543 0.00857 0.00987 0.01520 Eigenvalues --- 0.01597 0.01717 0.01971 0.02015 0.02165 Eigenvalues --- 0.02497 0.02574 0.03474 0.03664 0.04032 Eigenvalues --- 0.05629 0.06551 0.08327 0.08532 0.09888 Eigenvalues --- 0.10396 0.10623 0.10844 0.11524 0.12030 Eigenvalues --- 0.13532 0.16338 0.16858 0.25243 0.33280 Eigenvalues --- 0.34423 0.35572 0.35927 0.36806 0.37590 Eigenvalues --- 0.38416 0.38597 0.39260 0.39700 0.41422 Eigenvalues --- 0.44718 0.487711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.16362 0.02057 0.00249 -0.35901 -0.05780 R6 R7 R8 R9 R10 1 -0.01883 -0.15506 -0.16510 -0.16030 0.00324 R11 R12 R13 R14 R15 1 -0.07344 0.01615 0.08887 -0.06797 0.12158 R16 R17 R18 R19 R20 1 -0.00493 -0.01405 0.09617 0.36395 0.12719 R21 R22 R23 R24 R25 1 0.15161 0.14760 -0.07360 0.14524 -0.01966 R26 R27 R28 R29 R30 1 -0.15554 0.13075 -0.14369 0.16505 0.02039 R31 R32 R33 R34 R35 1 0.00559 -0.15968 0.00295 -0.00030 -0.01358 A1 A2 A3 A4 A5 1 -0.07520 -0.03989 -0.03215 0.00797 -0.02782 A6 A7 A8 A9 A10 1 0.02594 0.03298 0.09380 0.02363 -0.07020 A11 A12 A13 A14 A15 1 -0.03795 -0.03595 0.00299 -0.02976 0.02699 A16 A17 A18 D1 D2 1 0.03783 0.09914 0.01697 -0.11349 -0.13772 D3 D4 D5 D6 D7 1 0.16722 0.14299 0.18551 -0.09753 0.19908 D8 D9 D10 D11 D12 1 -0.08395 -0.12523 -0.13123 0.15098 0.14498 D13 D14 D15 D16 1 0.20525 -0.08213 0.20000 -0.08738 RFO step: Lambda0=5.066106065D-07 Lambda=-3.77902030D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036840 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62514 -0.00010 0.00000 0.00021 0.00021 2.62535 R2 2.02999 0.00000 0.00000 0.00004 0.00004 2.03003 R3 2.03333 -0.00002 0.00000 -0.00004 -0.00004 2.03329 R4 3.81888 0.00006 0.00000 -0.00050 -0.00050 3.81838 R5 5.05879 -0.00001 0.00000 0.00021 0.00021 5.05900 R6 6.04721 0.00001 0.00000 0.00037 0.00037 6.04758 R7 4.52032 0.00003 0.00000 0.00031 0.00031 4.52062 R8 4.64427 0.00002 0.00000 -0.00039 -0.00039 4.64388 R9 2.62552 0.00007 0.00000 -0.00015 -0.00015 2.62537 R10 2.03301 0.00001 0.00000 0.00007 0.00007 2.03308 R11 5.05856 0.00000 0.00000 0.00036 0.00036 5.05892 R12 5.43957 0.00002 0.00000 0.00072 0.00072 5.44029 R13 5.05620 0.00004 0.00000 0.00122 0.00122 5.05742 R14 5.24536 0.00005 0.00000 0.00112 0.00112 5.24648 R15 5.24748 -0.00002 0.00000 0.00146 0.00146 5.24894 R16 2.03347 -0.00004 0.00000 -0.00010 -0.00010 2.03337 R17 2.03001 0.00002 0.00000 0.00002 0.00002 2.03003 R18 5.05649 0.00003 0.00000 0.00098 0.00098 5.05747 R19 3.81595 -0.00005 0.00000 0.00149 0.00149 3.81744 R20 4.64106 0.00000 0.00000 0.00126 0.00126 4.64232 R21 4.52012 -0.00004 0.00000 0.00078 0.00078 4.52090 R22 4.64124 -0.00001 0.00000 0.00115 0.00115 4.64239 R23 5.24593 0.00004 0.00000 0.00061 0.00061 5.24654 R24 4.52038 -0.00005 0.00000 0.00052 0.00052 4.52091 R25 6.04692 0.00001 0.00000 0.00058 0.00058 6.04751 R26 4.52042 0.00003 0.00000 0.00025 0.00025 4.52067 R27 5.24781 -0.00003 0.00000 0.00126 0.00126 5.24906 R28 4.64445 0.00002 0.00000 -0.00046 -0.00046 4.64399 R29 2.62515 -0.00010 0.00000 0.00021 0.00021 2.62535 R30 2.02998 0.00000 0.00000 0.00005 0.00005 2.03003 R31 2.03335 -0.00003 0.00000 -0.00007 -0.00007 2.03328 R32 2.62551 0.00008 0.00000 -0.00012 -0.00012 2.62538 R33 2.03301 0.00001 0.00000 0.00006 0.00006 2.03307 R34 2.03347 -0.00005 0.00000 -0.00009 -0.00009 2.03338 R35 2.03001 0.00002 0.00000 0.00001 0.00001 2.03003 A1 2.07484 0.00002 0.00000 -0.00012 -0.00012 2.07472 A2 2.07748 -0.00003 0.00000 -0.00042 -0.00042 2.07706 A3 1.98628 0.00003 0.00000 0.00013 0.00013 1.98641 A4 2.10308 0.00000 0.00000 0.00016 0.00016 2.10324 A5 2.06287 0.00001 0.00000 -0.00002 -0.00002 2.06284 A6 2.06293 -0.00002 0.00000 -0.00020 -0.00020 2.06274 A7 2.07689 0.00000 0.00000 0.00003 0.00003 2.07692 A8 2.07459 -0.00002 0.00000 0.00029 0.00029 2.07488 A9 1.98657 0.00000 0.00000 -0.00003 -0.00003 1.98654 A10 2.07484 0.00002 0.00000 -0.00011 -0.00011 2.07473 A11 2.07750 -0.00003 0.00000 -0.00043 -0.00043 2.07707 A12 1.98629 0.00003 0.00000 0.00013 0.00013 1.98642 A13 2.10299 0.00001 0.00000 0.00022 0.00022 2.10321 A14 2.06288 0.00001 0.00000 -0.00005 -0.00005 2.06283 A15 2.06295 -0.00002 0.00000 -0.00018 -0.00018 2.06277 A16 2.07693 0.00000 0.00000 0.00002 0.00002 2.07696 A17 2.07460 -0.00002 0.00000 0.00026 0.00026 2.07486 A18 1.98656 0.00000 0.00000 -0.00003 -0.00003 1.98653 D1 -0.62456 -0.00001 0.00000 -0.00094 -0.00094 -0.62549 D2 2.87123 0.00001 0.00000 -0.00069 -0.00069 2.87054 D3 3.10273 -0.00005 0.00000 -0.00023 -0.00023 3.10250 D4 0.31533 -0.00003 0.00000 0.00001 0.00001 0.31535 D5 -3.10337 -0.00003 0.00000 0.00057 0.00057 -3.10280 D6 0.62485 0.00001 0.00000 0.00004 0.00004 0.62489 D7 -0.31599 -0.00004 0.00000 0.00036 0.00036 -0.31563 D8 -2.87095 0.00000 0.00000 -0.00017 -0.00017 -2.87112 D9 -0.62473 -0.00001 0.00000 -0.00079 -0.00079 -0.62551 D10 2.87122 0.00000 0.00000 -0.00068 -0.00068 2.87054 D11 3.10251 -0.00004 0.00000 -0.00008 -0.00008 3.10243 D12 0.31527 -0.00003 0.00000 0.00003 0.00003 0.31530 D13 -3.10321 -0.00004 0.00000 0.00047 0.00047 -3.10274 D14 0.62491 0.00001 0.00000 0.00002 0.00002 0.62493 D15 -0.31598 -0.00004 0.00000 0.00039 0.00039 -0.31559 D16 -2.87105 0.00001 0.00000 -0.00006 -0.00006 -2.87111 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000948 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy= 6.435350D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,8) 1.076 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0209 -DE/DX = 0.0001 ! ! R5 R(1,10) 2.677 -DE/DX = 0.0 ! ! R6 R(1,14) 3.2 -DE/DX = 0.0 ! ! R7 R(1,15) 2.392 -DE/DX = 0.0 ! ! R8 R(1,16) 2.4576 -DE/DX = 0.0 ! ! R9 R(2,3) 1.3894 -DE/DX = 0.0001 ! ! R10 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R11 R(2,9) 2.6769 -DE/DX = 0.0 ! ! R12 R(2,10) 2.8785 -DE/DX = 0.0 ! ! R13 R(2,11) 2.6756 -DE/DX = 0.0 ! ! R14 R(2,13) 2.7757 -DE/DX = 0.0 ! ! R15 R(2,15) 2.7768 -DE/DX = 0.0 ! ! R16 R(3,4) 1.0761 -DE/DX = 0.0 ! ! R17 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R18 R(3,10) 2.6758 -DE/DX = 0.0 ! ! R19 R(3,11) 2.0193 -DE/DX = 0.0 ! ! R20 R(3,12) 2.4559 -DE/DX = 0.0 ! ! R21 R(3,13) 2.3919 -DE/DX = 0.0 ! ! R22 R(4,11) 2.456 -DE/DX = 0.0 ! ! R23 R(5,10) 2.776 -DE/DX = 0.0 ! ! R24 R(5,11) 2.3921 -DE/DX = 0.0 ! ! R25 R(6,9) 3.1999 -DE/DX = 0.0 ! ! R26 R(7,9) 2.3921 -DE/DX = 0.0 ! ! R27 R(7,10) 2.777 -DE/DX = 0.0 ! ! R28 R(8,9) 2.4577 -DE/DX = 0.0 ! ! R29 R(9,10) 1.3892 -DE/DX = -0.0001 ! ! R30 R(9,15) 1.0742 -DE/DX = 0.0 ! ! R31 R(9,16) 1.076 -DE/DX = 0.0 ! ! R32 R(10,11) 1.3894 -DE/DX = 0.0001 ! ! R33 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R34 R(11,12) 1.0761 -DE/DX = 0.0 ! ! R35 R(11,13) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.8797 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0308 -DE/DX = 0.0 ! ! A3 A(7,1,8) 113.8057 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4975 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.1935 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.1975 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.9968 -DE/DX = 0.0 ! ! A8 A(2,3,5) 118.8653 -DE/DX = 0.0 ! ! A9 A(4,3,5) 113.8221 -DE/DX = 0.0 ! ! A10 A(10,9,15) 118.8797 -DE/DX = 0.0 ! ! A11 A(10,9,16) 119.0322 -DE/DX = 0.0 ! ! A12 A(15,9,16) 113.8058 -DE/DX = 0.0 ! ! A13 A(9,10,11) 120.4927 -DE/DX = 0.0 ! ! A14 A(9,10,14) 118.1946 -DE/DX = 0.0 ! ! A15 A(11,10,14) 118.1983 -DE/DX = 0.0 ! ! A16 A(10,11,12) 118.9995 -DE/DX = 0.0 ! ! A17 A(10,11,13) 118.866 -DE/DX = 0.0 ! ! A18 A(12,11,13) 113.8218 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -35.7845 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 164.5095 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 177.7732 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 18.0672 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -177.8098 -DE/DX = 0.0 ! ! D6 D(1,2,3,5) 35.8013 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -18.1046 -DE/DX = 0.0 ! ! D8 D(6,2,3,5) -164.4935 -DE/DX = 0.0 ! ! D9 D(15,9,10,11) -35.7942 -DE/DX = 0.0 ! ! D10 D(15,9,10,14) 164.5087 -DE/DX = 0.0 ! ! D11 D(16,9,10,11) 177.7606 -DE/DX = 0.0 ! ! D12 D(16,9,10,14) 18.0635 -DE/DX = 0.0 ! ! D13 D(9,10,11,12) -177.8007 -DE/DX = 0.0 ! ! D14 D(9,10,11,13) 35.8048 -DE/DX = 0.0 ! ! D15 D(14,10,11,12) -18.1043 -DE/DX = 0.0 ! ! D16 D(14,10,11,13) -164.4988 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.981198 3.406525 0.805313 2 6 0 -6.272965 3.772505 0.448701 3 6 0 -7.153222 4.270276 1.401435 4 1 0 -8.159110 4.512855 1.106025 5 1 0 -6.768948 4.894932 2.186371 6 1 0 -6.682816 3.369179 -0.460552 7 1 0 -4.467875 3.979576 1.555030 8 1 0 -4.330850 2.989994 0.056105 9 6 0 -5.313999 1.778128 1.954859 10 6 0 -6.195176 2.276022 2.906391 11 6 0 -7.486716 2.641933 2.548129 12 1 0 -8.137713 3.058189 3.297027 13 1 0 -7.999068 2.068332 1.798154 14 1 0 -5.786266 2.679655 3.815931 15 1 0 -5.697172 1.153381 1.169481 16 1 0 -4.308122 1.536200 2.250601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389163 0.000000 3 C 2.412284 1.389363 0.000000 4 H 3.378389 2.130196 1.076068 0.000000 5 H 2.705313 2.127284 1.074237 1.801577 0.000000 6 H 2.121159 1.075822 2.121381 2.437540 3.056394 7 H 1.074227 2.127250 2.705399 3.756489 2.555661 8 H 1.075994 2.130320 3.378582 4.251706 3.756479 9 C 2.020864 2.676876 3.146398 4.036572 3.447455 10 C 2.676996 2.878498 2.675779 3.478761 2.776028 11 C 3.146367 2.675626 2.019313 2.456038 2.392083 12 H 4.036528 3.478576 2.455941 2.630020 2.545722 13 H 3.447323 2.775727 2.391945 2.545653 3.107021 14 H 3.200046 3.573434 3.198192 4.041609 2.920374 15 H 2.392048 2.776845 3.448031 4.165480 4.022682 16 H 2.457643 3.479728 4.036192 5.000064 4.164237 6 7 8 9 10 6 H 0.000000 7 H 3.056325 0.000000 8 H 2.437716 1.801340 0.000000 9 C 3.199894 2.392104 2.457736 0.000000 10 C 3.573387 2.777020 3.479885 1.389167 0.000000 11 C 3.198015 3.448033 4.036188 2.412225 1.389358 12 H 4.041391 4.165479 5.000043 3.378362 2.130218 13 H 2.920013 4.022597 4.164135 2.705249 2.127287 14 H 4.423523 2.922263 4.043617 2.121173 1.075821 15 H 2.922030 3.105993 2.545503 1.074220 2.127249 16 H 4.043431 2.545472 2.632460 1.076002 2.130345 11 12 13 14 15 11 C 0.000000 12 H 1.076065 0.000000 13 H 1.074238 1.801571 0.000000 14 H 2.121385 2.437591 3.056409 0.000000 15 H 2.705351 3.756459 2.555600 3.056329 0.000000 16 H 3.378554 4.251731 3.756455 2.437756 1.801341 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 -0.977192 1.206380 0.256312 2 6 0 -1.412132 0.000012 -0.277801 3 6 0 -0.976537 -1.205903 0.257321 4 1 0 -1.300516 -2.125742 -0.197496 5 1 0 -0.822567 -1.277056 1.318083 6 1 0 -1.803831 -0.000434 -1.279781 7 1 0 -0.822921 1.278604 1.316948 8 1 0 -1.300784 2.125964 -0.199117 9 6 0 0.977577 1.206036 -0.256298 10 6 0 1.412243 -0.000456 0.277769 11 6 0 0.976098 -1.206188 -0.257305 12 1 0 1.299677 -2.126182 0.197471 13 1 0 0.821942 -1.277277 -1.318045 14 1 0 1.804007 -0.001038 1.279723 15 1 0 0.823271 1.278322 -1.316918 16 1 0 1.301375 2.125549 0.199148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907915 4.0350448 2.4722688 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16991 -11.16970 -11.15033 Alpha occ. eigenvalues -- -11.15032 -1.10059 -1.03223 -0.95526 -0.87199 Alpha occ. eigenvalues -- -0.76461 -0.74768 -0.65471 -0.63080 -0.60685 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50793 -0.50757 -0.50296 Alpha occ. eigenvalues -- -0.47903 -0.33717 -0.28100 Alpha virt. eigenvalues -- 0.14413 0.20688 0.28002 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32781 0.33096 0.34111 0.37756 0.38020 Alpha virt. eigenvalues -- 0.38453 0.38826 0.41867 0.53032 0.53981 Alpha virt. eigenvalues -- 0.57315 0.57353 0.88004 0.88850 0.89366 Alpha virt. eigenvalues -- 0.93602 0.97941 0.98263 1.06959 1.07135 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12130 1.14700 1.20027 Alpha virt. eigenvalues -- 1.26124 1.28950 1.29573 1.31547 1.33178 Alpha virt. eigenvalues -- 1.34290 1.38376 1.40634 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45984 1.48868 1.61257 1.62756 1.67683 Alpha virt. eigenvalues -- 1.77719 1.95862 2.00084 2.28229 2.30848 Alpha virt. eigenvalues -- 2.75451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373145 0.438865 -0.112884 0.003387 0.000557 -0.042370 2 C 0.438865 5.303936 0.438057 -0.044474 -0.049722 0.407691 3 C -0.112884 0.438057 5.373557 0.387631 0.397083 -0.042362 4 H 0.003387 -0.044474 0.387631 0.471742 -0.024051 -0.002377 5 H 0.000557 -0.049722 0.397083 -0.024051 0.474378 0.002273 6 H -0.042370 0.407691 -0.042362 -0.002377 0.002273 0.468689 7 H 0.397110 -0.049744 0.000553 -0.000042 0.001856 0.002274 8 H 0.387653 -0.044459 0.003383 -0.000062 -0.000042 -0.002376 9 C 0.092769 -0.055783 -0.018446 0.000187 0.000461 0.000217 10 C -0.055773 -0.052748 -0.055993 0.001088 -0.006393 0.000011 11 C -0.018447 -0.056008 0.093767 -0.010613 -0.021041 0.000216 12 H 0.000187 0.001089 -0.010617 -0.000296 -0.000562 -0.000016 13 H 0.000461 -0.006400 -0.021053 -0.000562 0.000961 0.000400 14 H 0.000217 0.000010 0.000216 -0.000016 0.000400 0.000004 15 H -0.021002 -0.006400 0.000461 -0.000011 -0.000005 0.000397 16 H -0.010501 0.001082 0.000187 0.000000 -0.000011 -0.000016 7 8 9 10 11 12 1 C 0.397110 0.387653 0.092769 -0.055773 -0.018447 0.000187 2 C -0.049744 -0.044459 -0.055783 -0.052748 -0.056008 0.001089 3 C 0.000553 0.003383 -0.018446 -0.055993 0.093767 -0.010617 4 H -0.000042 -0.000062 0.000187 0.001088 -0.010613 -0.000296 5 H 0.001856 -0.000042 0.000461 -0.006393 -0.021041 -0.000562 6 H 0.002274 -0.002376 0.000217 0.000011 0.000216 -0.000016 7 H 0.474408 -0.024103 -0.020996 -0.006395 0.000461 -0.000011 8 H -0.024103 0.471731 -0.010497 0.001081 0.000187 0.000000 9 C -0.020996 -0.010497 5.373130 0.438875 -0.112904 0.003387 10 C -0.006395 0.001081 0.438875 5.303913 0.438066 -0.044468 11 C 0.000461 0.000187 -0.112904 0.438066 5.373540 0.387630 12 H -0.000011 0.000000 0.003387 -0.044468 0.387630 0.471735 13 H -0.000005 -0.000011 0.000558 -0.049721 0.397085 -0.024051 14 H 0.000397 -0.000016 -0.042368 0.407694 -0.042362 -0.002376 15 H 0.000959 -0.000565 0.397110 -0.049743 0.000553 -0.000042 16 H -0.000565 -0.000292 0.387651 -0.044454 0.003384 -0.000062 13 14 15 16 1 C 0.000461 0.000217 -0.021002 -0.010501 2 C -0.006400 0.000010 -0.006400 0.001082 3 C -0.021053 0.000216 0.000461 0.000187 4 H -0.000562 -0.000016 -0.000011 0.000000 5 H 0.000961 0.000400 -0.000005 -0.000011 6 H 0.000400 0.000004 0.000397 -0.000016 7 H -0.000005 0.000397 0.000959 -0.000565 8 H -0.000011 -0.000016 -0.000565 -0.000292 9 C 0.000558 -0.042368 0.397110 0.387651 10 C -0.049721 0.407694 -0.049743 -0.044454 11 C 0.397085 -0.042362 0.000553 0.003384 12 H -0.024051 -0.002376 -0.000042 -0.000062 13 H 0.474390 0.002273 0.001856 -0.000042 14 H 0.002273 0.468691 0.002274 -0.002376 15 H 0.001856 0.002274 0.474414 -0.024103 16 H -0.000042 -0.002376 -0.024103 0.471732 Mulliken atomic charges: 1 1 C -0.433374 2 C -0.224993 3 C -0.433539 4 H 0.218468 5 H 0.223859 6 H 0.207345 7 H 0.223843 8 H 0.218388 9 C -0.433350 10 C -0.225039 11 C -0.433513 12 H 0.218473 13 H 0.223861 14 H 0.207338 15 H 0.223845 16 H 0.218388 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 2 C -0.017648 3 C 0.008789 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.008883 10 C -0.017701 11 C 0.008821 12 H 0.000000 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): = 569.7932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0009 Z= 0.0000 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6408 ZZ= -36.8764 XY= 0.0015 XZ= 2.0247 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4126 YY= 3.3241 ZZ= 2.0885 XY= 0.0015 XZ= 2.0247 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0022 YYY= 0.0067 ZZZ= 0.0001 XYY= -0.0011 XXY= -0.0032 XXZ= 0.0008 XZZ= -0.0008 YZZ= 0.0009 YYZ= 0.0004 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5138 YYYY= -308.1865 ZZZZ= -86.5056 XXXY= 0.0101 XXXZ= 13.2279 YYYX= 0.0029 YYYZ= -0.0018 ZZZX= 2.6556 ZZZY= -0.0007 XXYY= -111.4582 XXZZ= -73.4446 YYZZ= -68.8285 XXYZ= -0.0011 YYXZ= 4.0232 ZZXY= 0.0007 N-N= 2.317751908345D+02 E-N=-1.001891616395D+03 KE= 2.312272758304D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C ,-4.9811984965,3.406525482,0.805313082|C,-6.2729649176,3.7725047522,0. 4487013933|C,-7.1532217132,4.2702761707,1.4014354244|H,-8.1591098747,4 .5128550307,1.1060248735|H,-6.7689475645,4.8949320058,2.1863705183|H,- 6.6828164154,3.3691790058,-0.4605523703|H,-4.4678751019,3.979575695,1. 5550304084|H,-4.3308503892,2.9899941826,0.0561051328|C,-5.3139987449,1 .7781277182,1.9548591311|C,-6.195176373,2.2760217962,2.9063910661|C,-7 .4867155225,2.6419334918,2.5481286583|H,-8.1377126652,3.0581886271,3.2 970273238|H,-7.9990684652,2.0683319125,1.7981540479|H,-5.7862662263,2. 6796545458,3.8159310385|H,-5.6971721814,1.1533814788,1.169480639|H,-4. 3081224084,1.5361997549,2.2506010128||Version=IA32W-G03RevE.01|State=1 -A|HF=-231.6193225|RMSD=7.113e-009|RMSF=8.142e-005|Thermal=0.|Dipole=- 0.0003183,0.0002487,-0.0000614|PG=C01 [X(C6H10)]||@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 12:57:15 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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Optimisation of Chair and boat structures\Allyl fragment\Partb_Berny_TS_OPTIMISATION_HF_3_21_G.chk Charge = 0 Multiplicity = 1 C,0,-4.9811984965,3.406525482,0.805313082 C,0,-6.2729649176,3.7725047522,0.4487013933 C,0,-7.1532217132,4.2702761707,1.4014354244 H,0,-8.1591098747,4.5128550307,1.1060248735 H,0,-6.7689475645,4.8949320058,2.1863705183 H,0,-6.6828164154,3.3691790058,-0.4605523703 H,0,-4.4678751019,3.979575695,1.5550304084 H,0,-4.3308503892,2.9899941826,0.0561051328 C,0,-5.3139987449,1.7781277182,1.9548591311 C,0,-6.195176373,2.2760217962,2.9063910661 C,0,-7.4867155225,2.6419334918,2.5481286583 H,0,-8.1377126652,3.0581886271,3.2970273238 H,0,-7.9990684652,2.0683319125,1.7981540479 H,0,-5.7862662263,2.6796545458,3.8159310385 H,0,-5.6971721814,1.1533814788,1.169480639 H,0,-4.3081224084,1.5361997549,2.2506010128 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0209 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.677 calculate D2E/DX2 analytically ! ! R6 R(1,14) 3.2 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.392 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.4576 calculate D2E/DX2 analytically ! ! R9 R(2,3) 1.3894 calculate D2E/DX2 analytically ! ! R10 R(2,6) 1.0758 calculate D2E/DX2 analytically ! ! R11 R(2,9) 2.6769 calculate D2E/DX2 analytically ! ! R12 R(2,10) 2.8785 calculate D2E/DX2 analytically ! ! R13 R(2,11) 2.6756 calculate D2E/DX2 analytically ! ! R14 R(2,13) 2.7757 calculate D2E/DX2 analytically ! ! R15 R(2,15) 2.7768 calculate D2E/DX2 analytically ! ! R16 R(3,4) 1.0761 calculate D2E/DX2 analytically ! ! R17 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(3,10) 2.6758 calculate D2E/DX2 analytically ! ! R19 R(3,11) 2.0193 calculate D2E/DX2 analytically ! ! R20 R(3,12) 2.4559 calculate D2E/DX2 analytically ! ! R21 R(3,13) 2.3919 calculate D2E/DX2 analytically ! ! R22 R(4,11) 2.456 calculate D2E/DX2 analytically ! ! R23 R(5,10) 2.776 calculate D2E/DX2 analytically ! ! R24 R(5,11) 2.3921 calculate D2E/DX2 analytically ! ! R25 R(6,9) 3.1999 calculate D2E/DX2 analytically ! ! R26 R(7,9) 2.3921 calculate D2E/DX2 analytically ! ! R27 R(7,10) 2.777 calculate D2E/DX2 analytically ! ! R28 R(8,9) 2.4577 calculate D2E/DX2 analytically ! ! R29 R(9,10) 1.3892 calculate D2E/DX2 analytically ! ! R30 R(9,15) 1.0742 calculate D2E/DX2 analytically ! ! R31 R(9,16) 1.076 calculate D2E/DX2 analytically ! ! R32 R(10,11) 1.3894 calculate D2E/DX2 analytically ! ! R33 R(10,14) 1.0758 calculate D2E/DX2 analytically ! ! R34 R(11,12) 1.0761 calculate D2E/DX2 analytically ! ! R35 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 118.8797 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.0308 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 113.8057 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4975 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.1935 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 118.1975 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.9968 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 118.8653 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 113.8221 calculate D2E/DX2 analytically ! ! A10 A(10,9,15) 118.8797 calculate D2E/DX2 analytically ! ! A11 A(10,9,16) 119.0322 calculate D2E/DX2 analytically ! ! A12 A(15,9,16) 113.8058 calculate D2E/DX2 analytically ! ! A13 A(9,10,11) 120.4927 calculate D2E/DX2 analytically ! ! A14 A(9,10,14) 118.1946 calculate D2E/DX2 analytically ! ! A15 A(11,10,14) 118.1983 calculate D2E/DX2 analytically ! ! A16 A(10,11,12) 118.9995 calculate D2E/DX2 analytically ! ! A17 A(10,11,13) 118.866 calculate D2E/DX2 analytically ! ! A18 A(12,11,13) 113.8218 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -35.7845 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 164.5095 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 177.7732 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) 18.0672 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -177.8098 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,5) 35.8013 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) -18.1046 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,5) -164.4935 calculate D2E/DX2 analytically ! ! D9 D(15,9,10,11) -35.7942 calculate D2E/DX2 analytically ! ! D10 D(15,9,10,14) 164.5087 calculate D2E/DX2 analytically ! ! D11 D(16,9,10,11) 177.7606 calculate D2E/DX2 analytically ! ! D12 D(16,9,10,14) 18.0635 calculate D2E/DX2 analytically ! ! D13 D(9,10,11,12) -177.8007 calculate D2E/DX2 analytically ! ! D14 D(9,10,11,13) 35.8048 calculate D2E/DX2 analytically ! ! D15 D(14,10,11,12) -18.1043 calculate D2E/DX2 analytically ! ! D16 D(14,10,11,13) -164.4988 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 -4.981198 3.406525 0.805313 2 6 0 -6.272965 3.772505 0.448701 3 6 0 -7.153222 4.270276 1.401435 4 1 0 -8.159110 4.512855 1.106025 5 1 0 -6.768948 4.894932 2.186371 6 1 0 -6.682816 3.369179 -0.460552 7 1 0 -4.467875 3.979576 1.555030 8 1 0 -4.330850 2.989994 0.056105 9 6 0 -5.313999 1.778128 1.954859 10 6 0 -6.195176 2.276022 2.906391 11 6 0 -7.486716 2.641933 2.548129 12 1 0 -8.137713 3.058189 3.297027 13 1 0 -7.999068 2.068332 1.798154 14 1 0 -5.786266 2.679655 3.815931 15 1 0 -5.697172 1.153381 1.169481 16 1 0 -4.308122 1.536200 2.250601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389163 0.000000 3 C 2.412284 1.389363 0.000000 4 H 3.378389 2.130196 1.076068 0.000000 5 H 2.705313 2.127284 1.074237 1.801577 0.000000 6 H 2.121159 1.075822 2.121381 2.437540 3.056394 7 H 1.074227 2.127250 2.705399 3.756489 2.555661 8 H 1.075994 2.130320 3.378582 4.251706 3.756479 9 C 2.020864 2.676876 3.146398 4.036572 3.447455 10 C 2.676996 2.878498 2.675779 3.478761 2.776028 11 C 3.146367 2.675626 2.019313 2.456038 2.392083 12 H 4.036528 3.478576 2.455941 2.630020 2.545722 13 H 3.447323 2.775727 2.391945 2.545653 3.107021 14 H 3.200046 3.573434 3.198192 4.041609 2.920374 15 H 2.392048 2.776845 3.448031 4.165480 4.022682 16 H 2.457643 3.479728 4.036192 5.000064 4.164237 6 7 8 9 10 6 H 0.000000 7 H 3.056325 0.000000 8 H 2.437716 1.801340 0.000000 9 C 3.199894 2.392104 2.457736 0.000000 10 C 3.573387 2.777020 3.479885 1.389167 0.000000 11 C 3.198015 3.448033 4.036188 2.412225 1.389358 12 H 4.041391 4.165479 5.000043 3.378362 2.130218 13 H 2.920013 4.022597 4.164135 2.705249 2.127287 14 H 4.423523 2.922263 4.043617 2.121173 1.075821 15 H 2.922030 3.105993 2.545503 1.074220 2.127249 16 H 4.043431 2.545472 2.632460 1.076002 2.130345 11 12 13 14 15 11 C 0.000000 12 H 1.076065 0.000000 13 H 1.074238 1.801571 0.000000 14 H 2.121385 2.437591 3.056409 0.000000 15 H 2.705351 3.756459 2.555600 3.056329 0.000000 16 H 3.378554 4.251731 3.756455 2.437756 1.801341 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 -0.977192 1.206380 0.256312 2 6 0 -1.412132 0.000012 -0.277801 3 6 0 -0.976537 -1.205903 0.257321 4 1 0 -1.300516 -2.125742 -0.197496 5 1 0 -0.822567 -1.277056 1.318083 6 1 0 -1.803831 -0.000434 -1.279781 7 1 0 -0.822921 1.278604 1.316948 8 1 0 -1.300784 2.125964 -0.199117 9 6 0 0.977577 1.206036 -0.256298 10 6 0 1.412243 -0.000456 0.277769 11 6 0 0.976098 -1.206188 -0.257305 12 1 0 1.299677 -2.126182 0.197471 13 1 0 0.821942 -1.277277 -1.318045 14 1 0 1.804007 -0.001038 1.279723 15 1 0 0.823271 1.278322 -1.316918 16 1 0 1.301375 2.125549 0.199148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907915 4.0350448 2.4722688 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 231.7751908345 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\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Op timisation of Chair and boat structures\Allyl fragment\Partb_Berny_TS_OPTIMISATI ON_HF_3_21_G.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) = -231.619322486 A.U. after 1 cycles Convg = 0.2474D-08 -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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 1.27D-15 Conv= 1.00D-12. Inverted reduced A of dimension 31 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. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 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 -- -11.17062 -11.17000 -11.16991 -11.16970 -11.15033 Alpha occ. eigenvalues -- -11.15032 -1.10059 -1.03223 -0.95526 -0.87199 Alpha occ. eigenvalues -- -0.76461 -0.74768 -0.65471 -0.63080 -0.60685 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50793 -0.50757 -0.50296 Alpha occ. eigenvalues -- -0.47903 -0.33717 -0.28100 Alpha virt. eigenvalues -- 0.14413 0.20688 0.28002 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32781 0.33096 0.34111 0.37756 0.38020 Alpha virt. eigenvalues -- 0.38453 0.38826 0.41867 0.53032 0.53981 Alpha virt. eigenvalues -- 0.57315 0.57353 0.88004 0.88850 0.89366 Alpha virt. eigenvalues -- 0.93602 0.97941 0.98263 1.06959 1.07135 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12130 1.14700 1.20027 Alpha virt. eigenvalues -- 1.26124 1.28950 1.29573 1.31547 1.33178 Alpha virt. eigenvalues -- 1.34290 1.38376 1.40634 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45984 1.48868 1.61257 1.62756 1.67683 Alpha virt. eigenvalues -- 1.77719 1.95862 2.00084 2.28229 2.30848 Alpha virt. eigenvalues -- 2.75451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373145 0.438865 -0.112884 0.003387 0.000557 -0.042370 2 C 0.438865 5.303935 0.438057 -0.044474 -0.049722 0.407691 3 C -0.112884 0.438057 5.373557 0.387631 0.397083 -0.042362 4 H 0.003387 -0.044474 0.387631 0.471742 -0.024051 -0.002377 5 H 0.000557 -0.049722 0.397083 -0.024051 0.474378 0.002273 6 H -0.042370 0.407691 -0.042362 -0.002377 0.002273 0.468689 7 H 0.397110 -0.049744 0.000553 -0.000042 0.001856 0.002274 8 H 0.387653 -0.044459 0.003383 -0.000062 -0.000042 -0.002376 9 C 0.092769 -0.055783 -0.018446 0.000187 0.000461 0.000217 10 C -0.055773 -0.052748 -0.055993 0.001088 -0.006393 0.000011 11 C -0.018447 -0.056008 0.093767 -0.010613 -0.021041 0.000216 12 H 0.000187 0.001089 -0.010617 -0.000296 -0.000562 -0.000016 13 H 0.000461 -0.006400 -0.021053 -0.000562 0.000961 0.000400 14 H 0.000217 0.000010 0.000216 -0.000016 0.000400 0.000004 15 H -0.021002 -0.006400 0.000461 -0.000011 -0.000005 0.000397 16 H -0.010501 0.001082 0.000187 0.000000 -0.000011 -0.000016 7 8 9 10 11 12 1 C 0.397110 0.387653 0.092769 -0.055773 -0.018447 0.000187 2 C -0.049744 -0.044459 -0.055783 -0.052748 -0.056008 0.001089 3 C 0.000553 0.003383 -0.018446 -0.055993 0.093767 -0.010617 4 H -0.000042 -0.000062 0.000187 0.001088 -0.010613 -0.000296 5 H 0.001856 -0.000042 0.000461 -0.006393 -0.021041 -0.000562 6 H 0.002274 -0.002376 0.000217 0.000011 0.000216 -0.000016 7 H 0.474408 -0.024103 -0.020996 -0.006395 0.000461 -0.000011 8 H -0.024103 0.471731 -0.010497 0.001081 0.000187 0.000000 9 C -0.020996 -0.010497 5.373130 0.438875 -0.112904 0.003387 10 C -0.006395 0.001081 0.438875 5.303913 0.438066 -0.044468 11 C 0.000461 0.000187 -0.112904 0.438066 5.373540 0.387630 12 H -0.000011 0.000000 0.003387 -0.044468 0.387630 0.471735 13 H -0.000005 -0.000011 0.000558 -0.049721 0.397085 -0.024051 14 H 0.000397 -0.000016 -0.042368 0.407694 -0.042362 -0.002376 15 H 0.000959 -0.000565 0.397110 -0.049743 0.000553 -0.000042 16 H -0.000565 -0.000292 0.387651 -0.044454 0.003384 -0.000062 13 14 15 16 1 C 0.000461 0.000217 -0.021002 -0.010501 2 C -0.006400 0.000010 -0.006400 0.001082 3 C -0.021053 0.000216 0.000461 0.000187 4 H -0.000562 -0.000016 -0.000011 0.000000 5 H 0.000961 0.000400 -0.000005 -0.000011 6 H 0.000400 0.000004 0.000397 -0.000016 7 H -0.000005 0.000397 0.000959 -0.000565 8 H -0.000011 -0.000016 -0.000565 -0.000292 9 C 0.000558 -0.042368 0.397110 0.387651 10 C -0.049721 0.407694 -0.049743 -0.044454 11 C 0.397085 -0.042362 0.000553 0.003384 12 H -0.024051 -0.002376 -0.000042 -0.000062 13 H 0.474390 0.002273 0.001856 -0.000042 14 H 0.002273 0.468691 0.002274 -0.002376 15 H 0.001856 0.002274 0.474414 -0.024103 16 H -0.000042 -0.002376 -0.024103 0.471732 Mulliken atomic charges: 1 1 C -0.433374 2 C -0.224993 3 C -0.433539 4 H 0.218468 5 H 0.223859 6 H 0.207345 7 H 0.223843 8 H 0.218388 9 C -0.433350 10 C -0.225039 11 C -0.433513 12 H 0.218473 13 H 0.223861 14 H 0.207338 15 H 0.223845 16 H 0.218388 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 2 C -0.017648 3 C 0.008789 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.008883 10 C -0.017701 11 C 0.008821 12 H 0.000000 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 0.084082 2 C -0.212556 3 C 0.084262 4 H 0.018005 5 H -0.009758 6 H 0.027469 7 H -0.009700 8 H 0.018145 9 C 0.084201 10 C -0.212655 11 C 0.084368 12 H 0.018003 13 H -0.009768 14 H 0.027478 15 H -0.009710 16 H 0.018135 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092527 2 C -0.185087 3 C 0.092508 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092625 10 C -0.185177 11 C 0.092603 12 H 0.000000 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): = 569.7932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0009 Z= 0.0000 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6408 ZZ= -36.8764 XY= 0.0015 XZ= 2.0247 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4126 YY= 3.3241 ZZ= 2.0885 XY= 0.0015 XZ= 2.0247 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0022 YYY= 0.0067 ZZZ= 0.0001 XYY= -0.0011 XXY= -0.0032 XXZ= 0.0008 XZZ= -0.0007 YZZ= 0.0009 YYZ= 0.0004 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5138 YYYY= -308.1865 ZZZZ= -86.5056 XXXY= 0.0101 XXXZ= 13.2279 YYYX= 0.0029 YYYZ= -0.0018 ZZZX= 2.6556 ZZZY= -0.0007 XXYY= -111.4582 XXZZ= -73.4446 YYZZ= -68.8285 XXYZ= -0.0011 YYXZ= 4.0232 ZZXY= 0.0007 N-N= 2.317751908345D+02 E-N=-1.001891616470D+03 KE= 2.312272758573D+02 Exact polarizability: 64.149 0.002 70.935 5.805 -0.001 49.764 Approx polarizability: 63.857 0.001 69.182 7.401 -0.001 45.879 Full mass-weighted force constant matrix: Low frequencies --- -817.9314 -6.4177 -3.8256 -0.0002 0.0008 0.0008 Low frequencies --- 3.0276 209.6286 396.3117 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0535400 2.5588314 0.4530383 Diagonal vibrational hyperpolarizability: -0.0130754 -0.1890900 -0.0039300 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 -- -817.9314 209.6283 396.3117 Red. masses -- 9.8890 2.2191 6.7671 Frc consts -- 3.8980 0.0575 0.6262 IR Inten -- 5.8660 1.5799 0.0000 Raman Activ -- 0.0039 0.0000 16.9070 Depolar (P) -- 0.2909 0.5910 0.3851 Depolar (U) -- 0.4506 0.7429 0.5561 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.24 0.01 -0.02 5 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 7 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 8 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.24 0.01 0.02 13 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.2848 422.0369 497.1960 Red. masses -- 4.3744 1.9981 1.8039 Frc consts -- 0.4531 0.2097 0.2627 IR Inten -- 0.0034 6.3463 0.0000 Raman Activ -- 17.2014 0.0061 3.8831 Depolar (P) -- 0.7500 0.7499 0.5423 Depolar (U) -- 0.8571 0.8571 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.04 0.06 -0.06 0.00 -0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 6 0.19 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.03 0.28 5 1 0.25 0.24 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 6 1 0.01 0.11 -0.01 -0.37 0.00 0.25 0.10 0.00 -0.15 7 1 -0.26 0.22 0.05 0.18 0.24 -0.09 0.02 -0.36 0.08 8 1 -0.16 0.14 -0.04 -0.02 -0.02 -0.16 0.05 0.04 0.28 9 6 -0.20 -0.17 0.04 0.04 -0.06 -0.06 0.00 -0.09 -0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 11 6 0.19 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.03 -0.28 13 1 0.25 -0.24 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 1 0.01 -0.11 -0.01 -0.37 0.00 0.25 -0.10 0.00 0.15 15 1 -0.26 -0.22 0.05 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 -0.16 -0.14 -0.04 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.1975 574.9435 876.2755 Red. masses -- 1.5774 2.6362 1.6036 Frc consts -- 0.2593 0.5134 0.7255 IR Inten -- 1.2935 0.0001 172.1256 Raman Activ -- 0.0000 36.2255 0.0016 Depolar (P) -- 0.7350 0.7495 0.7241 Depolar (U) -- 0.8473 0.8568 0.8400 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 2 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.01 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.35 0.03 0.11 5 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.32 0.00 0.18 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.12 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 10 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 14 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.15 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.37 0.03 0.12 10 11 12 A A A Frequencies -- 876.7343 905.4824 909.7968 Red. masses -- 1.3918 1.1815 1.1449 Frc consts -- 0.6303 0.5708 0.5583 IR Inten -- 0.0221 30.2206 0.0193 Raman Activ -- 9.7282 0.0007 0.7402 Depolar (P) -- 0.7220 0.3852 0.7500 Depolar (U) -- 0.8386 0.5562 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 2 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 4 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 6 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 7 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 8 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.20 -0.11 -0.25 9 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 10 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 11 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 12 1 -0.30 0.02 0.15 0.42 0.02 -0.17 -0.21 0.11 0.26 13 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 14 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.19 0.07 16 1 -0.30 -0.02 0.16 -0.42 0.02 0.17 0.20 0.11 -0.25 13 14 15 A A A Frequencies -- 1019.2910 1087.1432 1097.0747 Red. masses -- 1.2972 1.9466 1.2728 Frc consts -- 0.7940 1.3555 0.9026 IR Inten -- 3.4589 0.0001 38.2698 Raman Activ -- 0.0004 36.4694 0.0000 Depolar (P) -- 0.3994 0.1284 0.7447 Depolar (U) -- 0.5708 0.2276 0.8537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 3 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 5 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 6 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 7 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 0.24 -0.08 -0.05 8 1 0.01 -0.15 -0.22 -0.14 0.22 0.28 -0.12 0.14 0.20 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 10 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 11 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 12 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 14 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 15 1 0.24 0.29 -0.10 0.03 -0.09 -0.01 0.24 0.08 -0.05 16 1 -0.01 -0.15 0.22 0.14 0.22 -0.28 -0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4479 1135.3545 1137.4538 Red. masses -- 1.0523 1.7034 1.0261 Frc consts -- 0.7604 1.2937 0.7822 IR Inten -- 0.0009 4.2649 2.7859 Raman Activ -- 3.5610 0.0001 0.0006 Depolar (P) -- 0.7500 0.7491 0.7006 Depolar (U) -- 0.8571 0.8565 0.8239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.02 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 1 -0.25 0.16 -0.10 -0.31 0.27 -0.10 0.23 -0.12 0.06 5 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 7 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 8 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.05 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.02 -0.01 0.01 10 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 11 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 12 1 -0.25 -0.16 -0.10 -0.31 -0.27 -0.10 -0.23 -0.12 -0.06 13 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 15 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 16 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 0.24 -0.12 0.05 19 20 21 A A A Frequencies -- 1165.0307 1222.1047 1247.5271 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0053 1.0304 1.1307 IR Inten -- 0.0005 0.0002 0.0028 Raman Activ -- 21.0051 12.6459 7.7087 Depolar (P) -- 0.6649 0.0865 0.7500 Depolar (U) -- 0.7987 0.1593 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.02 -0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 3 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.06 0.01 0.02 4 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.07 -0.09 5 1 0.16 0.00 -0.01 0.44 0.03 -0.12 0.32 -0.05 -0.05 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 7 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.34 -0.05 0.05 8 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 -0.35 -0.06 0.09 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.02 -0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 11 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.06 -0.01 0.02 12 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.07 -0.09 13 1 -0.16 0.00 0.01 -0.44 0.03 0.12 0.33 0.05 -0.05 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.34 0.05 0.05 16 1 -0.40 0.20 0.00 0.03 -0.02 0.01 -0.35 0.06 0.09 22 23 24 A A A Frequencies -- 1267.3183 1367.8012 1391.5606 Red. masses -- 1.3421 1.4592 1.8719 Frc consts -- 1.2700 1.6085 2.1357 IR Inten -- 6.2155 2.9340 0.0001 Raman Activ -- 0.0026 0.0002 23.9099 Depolar (P) -- 0.7493 0.5532 0.2107 Depolar (U) -- 0.8567 0.7123 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 -0.24 -0.03 0.14 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 -0.40 0.08 0.07 0.20 -0.19 0.02 -0.19 0.39 -0.03 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.39 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 -0.24 0.03 0.14 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 0.19 0.39 0.03 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.39 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 16 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8134 1414.4503 1575.1705 Red. masses -- 1.3655 1.9618 1.4011 Frc consts -- 1.6036 2.3125 2.0482 IR Inten -- 0.0004 1.1727 4.9010 Raman Activ -- 26.0998 0.0091 0.0002 Depolar (P) -- 0.7500 0.7500 0.2173 Depolar (U) -- 0.8571 0.8571 0.3570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 -0.05 0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 4 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 0.08 -0.20 0.04 -0.12 0.37 -0.05 0.00 -0.14 -0.03 6 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 7 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 6 0.03 0.05 0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 12 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 0.08 0.20 0.04 -0.12 -0.37 -0.05 0.00 -0.14 0.03 14 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 15 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9573 1677.7412 1679.4976 Red. masses -- 1.2444 1.4317 1.2231 Frc consts -- 1.8909 2.3744 2.0327 IR Inten -- 0.0000 0.1985 11.5471 Raman Activ -- 18.3181 0.0252 0.0002 Depolar (P) -- 0.7500 0.7496 0.7494 Depolar (U) -- 0.8571 0.8569 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.02 -0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 3 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 4 1 -0.07 0.19 -0.29 -0.01 -0.09 0.30 0.07 -0.15 0.32 5 1 0.08 0.26 0.01 -0.11 -0.35 -0.03 -0.07 -0.33 -0.05 6 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 7 1 -0.08 0.26 -0.02 0.10 -0.33 0.03 -0.07 0.33 -0.05 8 1 0.07 0.19 0.29 0.01 -0.07 -0.27 0.07 0.15 0.32 9 6 0.00 0.00 -0.02 0.01 0.07 -0.02 -0.01 0.06 -0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 11 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 0.01 -0.09 -0.30 0.07 0.15 0.32 13 1 0.08 -0.26 0.01 0.11 -0.35 0.03 -0.07 0.33 -0.05 14 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 15 1 -0.08 -0.26 -0.02 -0.10 -0.33 -0.03 -0.07 -0.32 -0.05 16 1 0.07 -0.19 0.29 -0.01 -0.08 0.28 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7477 1731.9932 3298.9468 Red. masses -- 1.2188 2.5161 1.0601 Frc consts -- 2.0286 4.4470 6.7976 IR Inten -- 0.0004 0.0001 15.8542 Raman Activ -- 18.7275 3.3124 8.0478 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.04 0.02 0.12 0.03 0.00 0.01 0.00 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 -0.01 -0.04 0.01 4 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 0.14 0.43 0.22 5 1 0.07 0.31 0.04 -0.04 -0.32 -0.06 -0.06 0.02 -0.36 6 1 -0.02 0.01 -0.03 0.00 0.34 0.00 -0.09 0.00 -0.23 7 1 0.08 -0.33 0.05 0.04 -0.32 0.06 -0.02 0.00 -0.11 8 1 -0.06 -0.15 -0.34 -0.03 -0.02 -0.22 0.06 -0.16 0.08 9 6 -0.01 0.06 -0.04 0.02 -0.12 0.03 0.00 -0.01 0.00 10 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 -0.01 0.04 0.01 12 1 0.06 0.15 0.32 0.03 0.02 0.22 0.14 -0.42 0.22 13 1 -0.07 0.31 -0.04 -0.04 0.32 -0.06 -0.06 -0.02 -0.36 14 1 0.02 0.01 0.03 0.00 -0.34 0.00 -0.09 0.00 -0.23 15 1 -0.08 -0.34 -0.05 0.04 0.32 0.06 -0.02 0.00 -0.11 16 1 0.06 -0.15 0.34 -0.03 0.02 -0.22 0.06 0.16 0.08 34 35 36 A A A Frequencies -- 3299.6258 3303.9046 3305.9254 Red. masses -- 1.0592 1.0631 1.0572 Frc consts -- 6.7942 6.8370 6.8076 IR Inten -- 3.0817 0.5386 41.7271 Raman Activ -- 40.9489 150.1188 1.6899 Depolar (P) -- 0.7500 0.2604 0.3171 Depolar (U) -- 0.8571 0.4132 0.4815 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.00 0.02 0.01 0.00 0.03 0.02 2 6 0.00 0.00 -0.01 0.01 0.00 0.03 0.00 0.00 0.00 3 6 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 0.03 -0.01 4 1 0.06 0.17 0.09 0.11 0.33 0.17 -0.10 -0.28 -0.14 5 1 -0.03 0.01 -0.19 -0.05 0.01 -0.27 0.05 -0.01 0.31 6 1 0.04 0.00 0.10 -0.14 0.00 -0.35 -0.02 0.00 -0.04 7 1 0.07 0.02 0.40 -0.04 -0.01 -0.19 -0.06 -0.02 -0.36 8 1 -0.14 0.42 -0.22 0.09 -0.26 0.13 0.12 -0.34 0.18 9 6 0.01 0.04 -0.02 0.00 0.02 -0.01 0.00 0.03 -0.02 10 6 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.03 0.01 12 1 0.06 -0.16 0.09 -0.11 0.33 -0.17 0.10 -0.28 0.15 13 1 -0.03 -0.01 -0.19 0.05 0.01 0.27 -0.05 -0.01 -0.31 14 1 0.04 0.00 0.11 0.14 0.00 0.35 0.02 0.00 0.04 15 1 0.07 -0.02 0.40 0.04 -0.01 0.19 0.06 -0.02 0.35 16 1 -0.14 -0.42 -0.22 -0.09 -0.26 -0.13 -0.12 -0.34 -0.18 37 38 39 A A A Frequencies -- 3317.1327 3319.6659 3372.3441 Red. masses -- 1.0879 1.0839 1.1146 Frc consts -- 7.0526 7.0376 7.4685 IR Inten -- 26.4707 0.0022 6.1179 Raman Activ -- 0.0033 317.8111 0.0899 Depolar (P) -- 0.2391 0.1437 0.6954 Depolar (U) -- 0.3859 0.2512 0.8203 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.30 0.14 5 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.37 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.35 8 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.28 -0.14 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 12 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.30 -0.14 13 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.37 14 1 0.23 0.00 0.58 -0.21 0.00 -0.53 0.00 0.00 0.00 15 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.35 16 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.28 0.14 40 41 42 A A A Frequencies -- 3378.0064 3378.3479 3382.9014 Red. masses -- 1.1145 1.1135 1.1121 Frc consts -- 7.4931 7.4880 7.4987 IR Inten -- 0.0064 0.0504 43.3667 Raman Activ -- 124.2517 92.7497 0.1154 Depolar (P) -- 0.6455 0.7500 0.7500 Depolar (U) -- 0.7846 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 4 1 0.09 0.28 0.13 0.10 0.28 0.14 -0.09 -0.26 -0.12 5 1 0.06 -0.03 0.34 0.06 -0.03 0.39 -0.05 0.03 -0.35 6 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 7 1 0.06 0.03 0.36 -0.05 -0.03 -0.36 -0.06 -0.03 -0.38 8 1 0.10 -0.29 0.14 -0.09 0.27 -0.13 -0.09 0.28 -0.13 9 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.09 0.27 -0.13 0.10 -0.29 0.14 -0.09 0.26 -0.12 13 1 -0.06 -0.03 -0.34 0.06 0.03 0.39 -0.05 -0.03 -0.35 14 1 -0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 15 1 -0.06 0.03 -0.36 -0.05 0.03 -0.36 -0.06 0.03 -0.38 16 1 -0.10 -0.29 -0.14 -0.09 -0.27 -0.13 -0.09 -0.28 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 393.12201 447.26670 729.99393 X 0.99990 0.00011 0.01381 Y -0.00011 1.00000 0.00000 Z -0.01381 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): 4.59079 4.03504 2.47227 1 imaginary frequencies ignored. Zero-point vibrational energy 400720.1 (Joules/Mol) 95.77440 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 570.20 603.26 607.22 715.35 (Kelvin) 759.96 827.21 1260.76 1261.42 1302.79 1308.99 1466.53 1564.15 1578.44 1593.37 1633.52 1636.54 1676.22 1758.33 1794.91 1823.39 1967.96 2002.14 2031.28 2035.08 2266.32 2310.61 2413.89 2416.42 2418.22 2491.95 4746.44 4747.42 4753.58 4756.48 4772.61 4776.25 4852.05 4860.19 4860.68 4867.23 Zero-point correction= 0.152626 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124121 Sum of electronic and zero-point Energies= -231.466696 Sum of electronic and thermal Energies= -231.461338 Sum of electronic and thermal Enthalpies= -231.460394 Sum of electronic and thermal Free Energies= -231.495201 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.845 73.259 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.884 7.775 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 0.809601D-57 -57.091729 -131.458564 Total V=0 0.129215D+14 13.111313 30.189914 Vib (Bot) 0.215984D-69 -69.665579 -160.410924 Vib (Bot) 1 0.947610D+00 -0.023370 -0.053812 Vib (Bot) 2 0.450949D+00 -0.345873 -0.796402 Vib (Bot) 3 0.419012D+00 -0.377774 -0.869856 Vib (Bot) 4 0.415404D+00 -0.381530 -0.878504 Vib (Bot) 5 0.331382D+00 -0.479671 -1.104484 Vib (Bot) 6 0.303291D+00 -0.518141 -1.193064 Vib (Bot) 7 0.266379D+00 -0.574499 -1.322834 Vib (V=0) 0.344717D+01 0.537463 1.237554 Vib (V=0) 1 0.157143D+01 0.196295 0.451987 Vib (V=0) 2 0.117332D+01 0.069415 0.159834 Vib (V=0) 3 0.115236D+01 0.061587 0.141810 Vib (V=0) 4 0.115005D+01 0.060715 0.139802 Vib (V=0) 5 0.109984D+01 0.041331 0.095169 Vib (V=0) 6 0.108479D+01 0.035348 0.081391 Vib (V=0) 7 0.106653D+01 0.027974 0.064412 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128249D+06 5.108053 11.761727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028535 0.000185640 -0.000072342 2 6 0.000226911 0.000014500 -0.000098927 3 6 -0.000167300 -0.000130199 0.000062165 4 1 0.000055036 0.000020149 0.000011391 5 1 -0.000009799 0.000013974 0.000002817 6 1 -0.000018145 -0.000003819 -0.000011000 7 1 -0.000011192 0.000012024 0.000011542 8 1 -0.000041168 -0.000033772 -0.000007531 9 6 -0.000081950 -0.000138654 0.000111339 10 6 0.000186521 -0.000148149 -0.000028550 11 6 -0.000074319 0.000224654 -0.000003915 12 1 0.000014660 -0.000056281 -0.000023730 13 1 -0.000017351 -0.000009943 0.000011742 14 1 -0.000004113 0.000011432 0.000017377 15 1 -0.000020475 -0.000004402 -0.000004824 16 1 -0.000008780 0.000042847 0.000022444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226911 RMS 0.000081411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101388 RMS 0.000033472 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 --- -0.04602 0.00753 0.00973 0.01038 0.01371 Eigenvalues --- 0.01564 0.01711 0.01881 0.02620 0.03166 Eigenvalues --- 0.03306 0.03308 0.03398 0.04090 0.04310 Eigenvalues --- 0.04567 0.07658 0.08664 0.11356 0.11555 Eigenvalues --- 0.12409 0.12509 0.12563 0.13475 0.14291 Eigenvalues --- 0.15988 0.18093 0.19397 0.31734 0.32814 Eigenvalues --- 0.34183 0.35594 0.35820 0.36322 0.36601 Eigenvalues --- 0.37518 0.39017 0.39689 0.40110 0.47652 Eigenvalues --- 0.48798 0.510061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.13930 0.01158 0.01406 -0.36751 -0.11180 R6 R7 R8 R9 R10 1 -0.08407 -0.11154 -0.18097 -0.13722 0.00520 R11 R12 R13 R14 R15 1 -0.11175 0.02326 0.14060 -0.06662 0.06752 R16 R17 R18 R19 R20 1 -0.01562 -0.01112 0.14067 0.38125 0.20193 R21 R22 R23 R24 R25 1 0.09836 0.20198 -0.06655 0.09838 -0.08404 R26 R27 R28 R29 R30 1 -0.11154 0.06748 -0.18102 0.13931 0.01157 R31 R32 R33 R34 R35 1 0.01406 -0.13722 0.00520 -0.01561 -0.01111 A1 A2 A3 A4 A5 1 -0.07236 -0.05904 -0.01646 -0.00173 -0.00872 A6 A7 A8 A9 A10 1 0.01543 0.06257 0.06926 0.01656 -0.07236 A11 A12 A13 A14 A15 1 -0.05904 -0.01645 -0.00173 -0.00872 0.01544 A16 A17 A18 D1 D2 1 0.06257 0.06925 0.01653 -0.11523 -0.13401 D3 D4 D5 D6 D7 1 0.16148 0.14271 0.16181 -0.11518 0.17580 D8 D9 D10 D11 D12 1 -0.10119 -0.11523 -0.13402 0.16148 0.14269 D13 D14 D15 D16 1 0.16182 -0.11516 0.17581 -0.10117 Angle between quadratic step and forces= 90.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078977 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62514 -0.00010 0.00000 0.00020 0.00020 2.62534 R2 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R3 2.03333 -0.00002 0.00000 0.00000 0.00000 2.03333 R4 3.81888 0.00006 0.00000 -0.00082 -0.00082 3.81806 R5 5.05879 -0.00001 0.00000 -0.00045 -0.00045 5.05834 R6 6.04721 0.00001 0.00000 -0.00101 -0.00101 6.04620 R7 4.52032 0.00003 0.00000 0.00038 0.00038 4.52070 R8 4.64427 0.00002 0.00000 -0.00097 -0.00096 4.64331 R9 2.62552 0.00007 0.00000 -0.00018 -0.00018 2.62534 R10 2.03301 0.00001 0.00000 0.00005 0.00005 2.03306 R11 5.05856 0.00000 0.00000 -0.00022 -0.00022 5.05834 R12 5.43957 0.00002 0.00000 0.00097 0.00097 5.44054 R13 5.05620 0.00004 0.00000 0.00214 0.00214 5.05834 R14 5.24536 0.00005 0.00000 0.00217 0.00217 5.24753 R15 5.24748 -0.00002 0.00000 0.00005 0.00005 5.24753 R16 2.03347 -0.00004 0.00000 -0.00014 -0.00014 2.03333 R17 2.03001 0.00002 0.00000 0.00001 0.00001 2.03002 R18 5.05649 0.00003 0.00000 0.00185 0.00185 5.05834 R19 3.81595 -0.00005 0.00000 0.00211 0.00211 3.81806 R20 4.64106 0.00000 0.00000 0.00225 0.00225 4.64330 R21 4.52012 -0.00004 0.00000 0.00058 0.00058 4.52070 R22 4.64124 -0.00001 0.00000 0.00206 0.00207 4.64331 R23 5.24593 0.00004 0.00000 0.00160 0.00160 5.24753 R24 4.52038 -0.00005 0.00000 0.00032 0.00032 4.52070 R25 6.04692 0.00001 0.00000 -0.00073 -0.00073 6.04620 R26 4.52042 0.00003 0.00000 0.00028 0.00028 4.52070 R27 5.24781 -0.00003 0.00000 -0.00028 -0.00028 5.24753 R28 4.64445 0.00002 0.00000 -0.00114 -0.00114 4.64331 R29 2.62515 -0.00010 0.00000 0.00019 0.00019 2.62534 R30 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R31 2.03335 -0.00003 0.00000 -0.00002 -0.00002 2.03333 R32 2.62551 0.00008 0.00000 -0.00017 -0.00017 2.62534 R33 2.03301 0.00001 0.00000 0.00006 0.00006 2.03306 R34 2.03347 -0.00005 0.00000 -0.00014 -0.00014 2.03333 R35 2.03001 0.00002 0.00000 0.00001 0.00001 2.03002 A1 2.07484 0.00002 0.00000 -0.00010 -0.00010 2.07474 A2 2.07748 -0.00003 0.00000 -0.00041 -0.00041 2.07707 A3 1.98628 0.00003 0.00000 0.00023 0.00023 1.98651 A4 2.10308 0.00000 0.00000 0.00006 0.00006 2.10314 A5 2.06287 0.00001 0.00000 -0.00004 -0.00004 2.06283 A6 2.06293 -0.00002 0.00000 -0.00011 -0.00011 2.06283 A7 2.07689 0.00000 0.00000 0.00019 0.00019 2.07708 A8 2.07459 -0.00002 0.00000 0.00015 0.00015 2.07474 A9 1.98657 0.00000 0.00000 -0.00006 -0.00006 1.98651 A10 2.07484 0.00002 0.00000 -0.00010 -0.00010 2.07474 A11 2.07750 -0.00003 0.00000 -0.00043 -0.00043 2.07707 A12 1.98629 0.00003 0.00000 0.00023 0.00023 1.98651 A13 2.10299 0.00001 0.00000 0.00015 0.00015 2.10314 A14 2.06288 0.00001 0.00000 -0.00006 -0.00006 2.06283 A15 2.06295 -0.00002 0.00000 -0.00012 -0.00012 2.06283 A16 2.07693 0.00000 0.00000 0.00014 0.00014 2.07708 A17 2.07460 -0.00002 0.00000 0.00014 0.00014 2.07474 A18 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 D1 -0.62456 -0.00001 0.00000 -0.00048 -0.00048 -0.62503 D2 2.87123 0.00001 0.00000 -0.00020 -0.00020 2.87103 D3 3.10273 -0.00005 0.00000 -0.00004 -0.00004 3.10268 D4 0.31533 -0.00003 0.00000 0.00023 0.00023 0.31557 D5 -3.10337 -0.00003 0.00000 0.00069 0.00069 -3.10268 D6 0.62485 0.00001 0.00000 0.00018 0.00018 0.62503 D7 -0.31599 -0.00004 0.00000 0.00042 0.00042 -0.31556 D8 -2.87095 0.00000 0.00000 -0.00008 -0.00008 -2.87103 D9 -0.62473 -0.00001 0.00000 -0.00031 -0.00031 -0.62503 D10 2.87122 0.00000 0.00000 -0.00018 -0.00018 2.87103 D11 3.10251 -0.00004 0.00000 0.00018 0.00017 3.10268 D12 0.31527 -0.00003 0.00000 0.00030 0.00030 0.31557 D13 -3.10321 -0.00004 0.00000 0.00053 0.00053 -3.10268 D14 0.62491 0.00001 0.00000 0.00012 0.00012 0.62503 D15 -0.31598 -0.00004 0.00000 0.00042 0.00042 -0.31556 D16 -2.87105 0.00001 0.00000 0.00001 0.00001 -2.87103 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002212 0.001800 NO RMS Displacement 0.000790 0.001200 YES Predicted change in Energy= 8.587622D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,-4.9811984965,3.406525482,0.805313082|C,-6.2729649176,3.772504752 2,0.4487013933|C,-7.1532217132,4.2702761707,1.4014354244|H,-8.15910987 47,4.5128550307,1.1060248735|H,-6.7689475645,4.8949320058,2.1863705183 |H,-6.6828164154,3.3691790058,-0.4605523703|H,-4.4678751019,3.97957569 5,1.5550304084|H,-4.3308503892,2.9899941826,0.0561051328|C,-5.31399874 49,1.7781277182,1.9548591311|C,-6.195176373,2.2760217962,2.9063910661| C,-7.4867155225,2.6419334918,2.5481286583|H,-8.1377126652,3.0581886271 ,3.2970273238|H,-7.9990684652,2.0683319125,1.7981540479|H,-5.786266226 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LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 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 Thu Mar 17 12:57:32 2011.