Entering Link 1 = C:\G03W\l1.exe PID= 2600. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 21-Mar-2011 ****************************************** %chk=Chair_opt2-d.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------------------------- # opt=(ts,modredundant) freq rhf/3-21g geom=connectivity -------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=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=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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 C 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 H 1 B5 2 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 H 3 B8 1 A7 2 D6 0 C 3 B9 1 A8 2 D7 0 C 10 B10 3 A9 1 D8 0 H 10 B11 3 A10 1 D9 0 C 11 B12 10 A11 3 D10 0 H 11 B13 10 A12 3 D11 0 H 13 B14 11 A13 10 D12 0 H 13 B15 11 A14 10 D13 0 Variables: B1 1.37602 B2 1.38779 B3 1.07451 B4 1.07331 B5 1.07597 B6 1.07427 B7 1.07269 B8 2.57845 B9 2.17022 B10 1.38777 B11 1.07328 B12 1.37602 B13 1.07597 B14 1.07428 B15 1.07271 A1 121.87066 A2 119.73035 A3 119.42836 A4 118.22342 A5 120.18808 A6 119.9717 A7 124.26695 A8 100.0336 A9 100.04199 A10 94.88214 A11 121.86569 A12 117.99777 A13 120.19422 A14 119.9788 D1 -179.44151 D2 29.38635 D3 -163.96803 D4 177.8949 D5 -27.81691 D6 -70.98704 D7 -72.10179 D8 54.99444 D9 -66.06511 D10 -72.10372 D11 91.8751 D12 177.83966 D13 -27.83087 The following ModRedundant input section has been read: B 2 13 D B 3 10 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.376 estimate D2E/DX2 ! ! R2 R(1,3) 1.3878 estimate D2E/DX2 ! ! R3 R(1,6) 1.076 estimate D2E/DX2 ! ! R4 R(1,10) 2.7722 estimate D2E/DX2 ! ! R5 R(1,13) 2.7824 estimate D2E/DX2 ! ! R6 R(2,7) 1.0743 estimate D2E/DX2 ! ! R7 R(2,8) 1.0727 estimate D2E/DX2 ! ! R8 R(2,11) 2.7823 estimate D2E/DX2 ! ! R9 R(2,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(2,15) 2.5927 estimate D2E/DX2 ! ! R11 R(2,16) 2.5023 estimate D2E/DX2 ! ! R12 R(3,4) 1.0745 estimate D2E/DX2 ! ! R13 R(3,5) 1.0733 estimate D2E/DX2 ! ! R14 R(3,9) 2.5785 estimate D2E/DX2 ! ! R15 R(3,10) 2.1702 calc D2E/DXDY, step= 0.0026 ! ! R16 R(3,11) 2.7724 estimate D2E/DX2 ! ! R17 R(3,12) 2.5016 estimate D2E/DX2 ! ! R18 R(4,10) 2.5788 estimate D2E/DX2 ! ! R19 R(5,10) 2.5018 estimate D2E/DX2 ! ! R20 R(7,13) 2.5934 estimate D2E/DX2 ! ! R21 R(8,13) 2.5022 estimate D2E/DX2 ! ! R22 R(9,10) 1.0745 estimate D2E/DX2 ! ! R23 R(10,11) 1.3878 estimate D2E/DX2 ! ! R24 R(10,12) 1.0733 estimate D2E/DX2 ! ! R25 R(11,13) 1.376 estimate D2E/DX2 ! ! R26 R(11,14) 1.076 estimate D2E/DX2 ! ! R27 R(13,15) 1.0743 estimate D2E/DX2 ! ! R28 R(13,16) 1.0727 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8707 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.2234 estimate D2E/DX2 ! ! A3 A(3,1,6) 118.0002 estimate D2E/DX2 ! ! A4 A(1,2,7) 120.1881 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9717 estimate D2E/DX2 ! ! A6 A(7,2,8) 115.0522 estimate D2E/DX2 ! ! A7 A(1,3,4) 119.7303 estimate D2E/DX2 ! ! A8 A(1,3,5) 119.4284 estimate D2E/DX2 ! ! A9 A(4,3,5) 114.7672 estimate D2E/DX2 ! ! A10 A(9,10,11) 119.7339 estimate D2E/DX2 ! ! A11 A(9,10,12) 114.7713 estimate D2E/DX2 ! ! A12 A(11,10,12) 119.4288 estimate D2E/DX2 ! ! A13 A(10,11,13) 121.8657 estimate D2E/DX2 ! ! A14 A(10,11,14) 117.9978 estimate D2E/DX2 ! ! A15 A(13,11,14) 118.2251 estimate D2E/DX2 ! ! A16 A(11,13,15) 120.1942 estimate D2E/DX2 ! ! A17 A(11,13,16) 119.9788 estimate D2E/DX2 ! ! A18 A(15,13,16) 115.0549 estimate D2E/DX2 ! ! D1 D(3,1,2,7) 177.8949 estimate D2E/DX2 ! ! D2 D(3,1,2,8) -27.8169 estimate D2E/DX2 ! ! D3 D(6,1,2,7) 13.9269 estimate D2E/DX2 ! ! D4 D(6,1,2,8) 168.2151 estimate D2E/DX2 ! ! D5 D(2,1,3,4) -179.4415 estimate D2E/DX2 ! ! D6 D(2,1,3,5) 29.3863 estimate D2E/DX2 ! ! D7 D(6,1,3,4) -15.4393 estimate D2E/DX2 ! ! D8 D(6,1,3,5) -166.6114 estimate D2E/DX2 ! ! D9 D(9,10,11,13) -179.4261 estimate D2E/DX2 ! ! D10 D(9,10,11,14) -15.4473 estimate D2E/DX2 ! ! D11 D(12,10,11,13) 29.3826 estimate D2E/DX2 ! ! D12 D(12,10,11,14) -166.6386 estimate D2E/DX2 ! ! D13 D(10,11,13,15) 177.8397 estimate D2E/DX2 ! ! D14 D(10,11,13,16) -27.8309 estimate D2E/DX2 ! ! D15 D(14,11,13,15) 13.8958 estimate D2E/DX2 ! ! D16 D(14,11,13,16) 168.2252 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 72 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.376023 3 6 0 1.178573 0.000000 -0.732760 4 1 0 1.138467 0.009095 -1.806485 5 1 0 2.056502 -0.458712 -0.319466 6 1 0 -0.911178 0.261826 -0.508839 7 1 0 -0.927949 0.034109 1.916208 8 1 0 0.821861 -0.433628 1.911909 9 1 0 2.778043 2.014641 -0.909764 10 6 0 1.846453 2.033602 -0.374649 11 6 0 1.849935 2.046329 1.013059 12 1 0 1.032915 2.491513 -0.904178 13 6 0 0.683138 2.058915 1.742347 14 1 0 2.763012 1.784142 1.518297 15 1 0 0.716641 2.033601 2.815802 16 1 0 -0.204736 2.493399 1.325676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376023 0.000000 3 C 1.387794 2.415781 0.000000 4 H 2.135317 3.380021 1.074512 0.000000 5 H 2.131121 2.704496 1.073307 1.809104 0.000000 6 H 1.075971 2.109858 2.117959 2.439017 3.059765 7 H 2.129344 1.074268 3.384617 4.257833 3.761390 8 H 2.125767 1.072690 2.703618 3.758017 2.550294 9 H 3.550208 4.123242 2.578452 2.741265 2.643209 10 C 2.772235 3.257265 2.170217 2.578765 2.501759 11 C 2.938709 2.782349 2.772377 3.550541 2.844912 12 H 2.844660 3.531836 2.501647 2.643426 3.177019 13 C 2.782369 2.200000 3.257413 4.123505 3.532087 14 H 3.622516 3.292057 3.280376 4.104158 2.984446 15 H 3.546526 2.592696 4.115970 5.063803 4.223358 16 H 2.831319 2.502297 3.516780 4.217392 4.066282 6 7 8 9 10 6 H 0.000000 7 H 2.435772 0.000000 8 H 3.057303 1.811252 0.000000 9 H 4.104078 5.063892 4.216931 0.000000 10 C 3.280506 4.116224 3.516441 1.074508 0.000000 11 C 3.622757 3.547019 2.831087 2.135331 1.387771 12 H 2.984509 4.223553 4.065875 1.809119 1.073279 13 C 3.292295 2.593389 2.502152 3.379982 2.415701 14 H 4.463899 4.104161 2.973466 2.439023 2.117913 15 H 4.103927 2.740787 2.629698 4.257884 3.384591 16 H 2.973957 2.630564 3.156748 3.758108 2.703682 11 12 13 14 15 11 C 0.000000 12 H 2.131082 0.000000 13 C 1.376020 2.704363 0.000000 14 H 1.075973 3.059738 2.109875 0.000000 15 H 2.129413 3.761378 1.074276 2.435853 0.000000 16 H 2.125858 2.550300 1.072713 3.057397 1.811305 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 1.437793 -0.003144 -0.302693 2 6 0 1.070017 -1.206610 0.253946 3 6 0 1.055166 1.209126 0.254058 4 1 0 1.354289 2.128713 -0.214409 5 1 0 0.894179 1.275625 1.313137 6 1 0 1.803903 -0.001202 -1.314461 7 1 0 1.352816 -2.129118 -0.218341 8 1 0 0.882983 -1.274638 1.308012 9 1 0 -1.353226 2.129174 0.214422 10 6 0 -1.054723 1.209412 -0.254087 11 6 0 -1.437885 -0.002651 0.302688 12 1 0 -0.893610 1.275792 -1.313126 13 6 0 -1.070547 -1.206238 -0.253977 14 1 0 -1.803666 -0.000521 1.314575 15 1 0 -1.352907 -2.128708 0.218666 16 1 0 -0.883685 -1.274484 -1.308082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5640377 3.6933179 2.3417601 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 228.0514764176 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) = -231.615922827 A.U. after 12 cycles Convg = 0.2868D-08 -V/T = 2.0021 S**2 = 0.0000 ********************************************************************** 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 -- -11.17133 -11.17064 -11.16902 -11.16835 -11.15267 Alpha occ. eigenvalues -- -11.15265 -1.09034 -1.03892 -0.94113 -0.87885 Alpha occ. eigenvalues -- -0.75854 -0.74721 -0.65323 -0.63647 -0.60355 Alpha occ. eigenvalues -- -0.57835 -0.52955 -0.51194 -0.50430 -0.49679 Alpha occ. eigenvalues -- -0.47990 -0.30346 -0.30117 Alpha virt. eigenvalues -- 0.16180 0.16717 0.28168 0.28804 0.31284 Alpha virt. eigenvalues -- 0.32118 0.32737 0.32993 0.37711 0.38161 Alpha virt. eigenvalues -- 0.38723 0.38757 0.41751 0.53879 0.53991 Alpha virt. eigenvalues -- 0.58175 0.58546 0.87611 0.88018 0.88693 Alpha virt. eigenvalues -- 0.93243 0.98139 0.99513 1.06360 1.07182 Alpha virt. eigenvalues -- 1.07195 1.08428 1.11891 1.13155 1.18518 Alpha virt. eigenvalues -- 1.24489 1.29936 1.30277 1.31658 1.33830 Alpha virt. eigenvalues -- 1.34714 1.38134 1.40412 1.41170 1.43320 Alpha virt. eigenvalues -- 1.46192 1.50848 1.60839 1.65010 1.65447 Alpha virt. eigenvalues -- 1.75909 1.87016 1.97482 2.23929 2.26410 Alpha virt. eigenvalues -- 2.67107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.274998 0.450886 0.431242 -0.045703 -0.051433 0.406024 2 C 0.450886 5.309025 -0.106467 0.003111 0.000654 -0.041262 3 C 0.431242 -0.106467 5.308362 0.389101 0.396321 -0.040742 4 H -0.045703 0.003111 0.389101 0.471990 -0.023729 -0.002154 5 H -0.051433 0.000654 0.396321 -0.023729 0.471343 0.002192 6 H 0.406024 -0.041262 -0.040742 -0.002154 0.002192 0.464543 7 H -0.046300 0.390017 0.003065 -0.000058 -0.000018 -0.002161 8 H -0.051678 0.397873 0.000507 -0.000017 0.001814 0.002210 9 H 0.000569 0.000133 -0.007598 -0.000040 -0.000251 -0.000008 10 C -0.038677 -0.016986 0.110416 -0.007584 -0.012933 0.000177 11 C -0.039402 -0.036678 -0.038673 0.000569 -0.003777 0.000025 12 H -0.003779 0.000338 -0.012935 -0.000250 0.000560 0.000270 13 C -0.036660 0.082513 -0.016985 0.000133 0.000338 0.000100 14 H 0.000025 0.000101 0.000176 -0.000008 0.000270 0.000003 15 H 0.000528 -0.006159 0.000123 0.000000 -0.000006 -0.000008 16 H -0.004068 -0.012031 0.000330 -0.000006 0.000002 0.000279 7 8 9 10 11 12 1 C -0.046300 -0.051678 0.000569 -0.038677 -0.039402 -0.003779 2 C 0.390017 0.397873 0.000133 -0.016986 -0.036678 0.000338 3 C 0.003065 0.000507 -0.007598 0.110416 -0.038673 -0.012935 4 H -0.000058 -0.000017 -0.000040 -0.007584 0.000569 -0.000250 5 H -0.000018 0.001814 -0.000251 -0.012933 -0.003777 0.000560 6 H -0.002161 0.002210 -0.000008 0.000177 0.000025 0.000270 7 H 0.470231 -0.023598 0.000000 0.000123 0.000527 -0.000006 8 H -0.023598 0.468803 -0.000006 0.000331 -0.004069 0.000002 9 H 0.000000 -0.000006 0.471965 0.389103 -0.045697 -0.023721 10 C 0.000123 0.000331 0.389103 5.308323 0.431242 0.396321 11 C 0.000527 -0.004069 -0.045697 0.431242 5.275029 -0.051435 12 H -0.000006 0.000002 -0.023721 0.396321 -0.051435 0.471323 13 C -0.006144 -0.012043 0.003112 -0.106496 0.450907 0.000657 14 H -0.000008 0.000280 -0.002154 -0.040749 0.406029 0.002193 15 H -0.000074 -0.000282 -0.000058 0.003066 -0.046295 -0.000018 16 H -0.000280 0.000547 -0.000017 0.000508 -0.051662 0.001814 13 14 15 16 1 C -0.036660 0.000025 0.000528 -0.004068 2 C 0.082513 0.000101 -0.006159 -0.012031 3 C -0.016985 0.000176 0.000123 0.000330 4 H 0.000133 -0.000008 0.000000 -0.000006 5 H 0.000338 0.000270 -0.000006 0.000002 6 H 0.000100 0.000003 -0.000008 0.000279 7 H -0.006144 -0.000008 -0.000074 -0.000280 8 H -0.012043 0.000280 -0.000282 0.000547 9 H 0.003112 -0.002154 -0.000058 -0.000017 10 C -0.106496 -0.040749 0.003066 0.000508 11 C 0.450907 0.406029 -0.046295 -0.051662 12 H 0.000657 0.002193 -0.000018 0.001814 13 C 5.308965 -0.041257 0.390009 0.397866 14 H -0.041257 0.464545 -0.002160 0.002209 15 H 0.390009 -0.002160 0.470207 -0.023591 16 H 0.397866 0.002209 -0.023591 0.468764 Mulliken atomic charges: 1 1 C -0.246572 2 C -0.415067 3 C -0.416242 4 H 0.214646 5 H 0.218652 6 H 0.210512 7 H 0.214684 8 H 0.219327 9 H 0.214669 10 C -0.416184 11 C -0.246639 12 H 0.218668 13 C -0.415014 14 H 0.210504 15 H 0.214718 16 H 0.219338 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.036060 2 C 0.018944 3 C 0.017056 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.017153 11 C -0.036135 12 H 0.000000 13 C 0.019041 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 592.4961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0056 Z= 0.0000 Tot= 0.0056 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0072 YY= -35.6259 ZZ= -36.6321 XY= 0.0011 XZ= -1.9177 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2522 YY= 3.1292 ZZ= 2.1230 XY= 0.0011 XZ= -1.9177 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0092 YYY= -0.2724 ZZZ= 0.0000 XYY= 0.0026 XXY= 0.2701 XXZ= -0.0018 XZZ= -0.0006 YZZ= -0.0281 YYZ= 0.0015 XYZ= 0.0584 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -438.6137 YYYY= -307.8171 ZZZZ= -87.0459 XXXY= 0.0059 XXXZ= -13.5527 YYYX= -0.0003 YYYZ= 0.0006 ZZZX= -2.6100 ZZZY= 0.0016 XXYY= -115.9883 XXZZ= -78.2931 YYZZ= -68.7711 XXYZ= 0.0019 YYXZ= -4.1227 ZZXY= 0.0016 N-N= 2.280514764176D+02 E-N=-9.943820802179D+02 KE= 2.311240095313D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028465 -0.000016579 0.000026730 2 6 0.001946860 0.005851994 0.001017092 3 6 0.004617768 0.013958327 0.002484721 4 1 0.000006536 0.000021959 0.000000844 5 1 -0.000004034 -0.000014754 -0.000011520 6 1 -0.000002635 0.000005469 -0.000004752 7 1 0.000003078 0.000021679 0.000002710 8 1 0.000010538 0.000012917 -0.000002296 9 1 -0.000002353 -0.000001408 -0.000003161 10 6 -0.004602986 -0.013970854 -0.002504060 11 6 -0.000016149 -0.000017996 0.000048185 12 1 0.000004751 0.000034413 -0.000015610 13 6 -0.001961270 -0.005898804 -0.001029087 14 1 0.000002930 0.000003086 0.000005418 15 1 0.000009179 0.000029232 -0.000009347 16 1 0.000016253 -0.000018679 -0.000005866 ------------------------------------------------------------------- Cartesian Forces: Max 0.013970854 RMS 0.003303271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004579057 RMS 0.001135530 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00020156 RMS(Int)= 0.00052899 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00052899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000009 0.000109 -0.000071 2 6 0 0.000054 0.000389 1.376170 3 6 0 1.178641 -0.000020 -0.732809 4 1 0 1.138624 0.008951 -1.806509 5 1 0 2.056548 -0.458676 -0.319394 6 1 0 -0.911162 0.261871 -0.508954 7 1 0 -0.928183 0.034210 1.916240 8 1 0 0.821930 -0.433660 1.912015 9 1 0 2.777981 2.014784 -0.909910 10 6 0 1.846458 2.033621 -0.374733 11 6 0 1.849989 2.046220 1.013015 12 1 0 1.032829 2.491477 -0.904179 13 6 0 0.682983 2.058527 1.742383 14 1 0 2.763101 1.784096 1.518223 15 1 0 0.716738 2.033501 2.816019 16 1 0 -0.204863 2.493431 1.325674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376240 0.000000 3 C 1.387832 2.415959 0.000000 4 H 2.135355 3.380215 1.074483 0.000000 5 H 2.131151 2.704597 1.073312 1.809080 0.000000 6 H 1.075971 2.110066 2.118012 2.439106 3.059808 7 H 2.129542 1.074450 3.384869 4.258073 3.761597 8 H 2.125978 1.072851 2.703771 3.758140 2.550312 9 H 3.550190 4.123206 2.578505 2.741303 2.643327 10 C 2.772169 3.257131 2.170230 2.578818 2.501748 11 C 2.938594 2.782008 2.772311 3.550523 2.844729 12 H 2.844476 3.531591 2.501637 2.643544 3.177008 13 C 2.782028 2.199190 3.257279 4.123469 3.531843 14 H 3.622499 3.291842 3.280355 4.104133 2.984305 15 H 3.546652 2.592363 4.116156 5.064044 4.223369 16 H 2.831294 2.501959 3.516921 4.217601 4.066345 6 7 8 9 10 6 H 0.000000 7 H 2.435915 0.000000 8 H 3.057526 1.811579 0.000000 9 H 4.104052 5.064133 4.217141 0.000000 10 C 3.280486 4.116411 3.516582 1.074479 0.000000 11 C 3.622740 3.547145 2.831062 2.135368 1.387809 12 H 2.984367 4.223564 4.065939 1.809095 1.073284 13 C 3.292080 2.593057 2.501815 3.380176 2.415879 14 H 4.463947 4.104400 2.973493 2.439112 2.117965 15 H 4.104165 2.740900 2.629672 4.258124 3.384843 16 H 2.973984 2.630538 3.156892 3.758231 2.703836 11 12 13 14 15 11 C 0.000000 12 H 2.131112 0.000000 13 C 1.376238 2.704464 0.000000 14 H 1.075973 3.059781 2.110083 0.000000 15 H 2.129611 3.761586 1.074458 2.435997 0.000000 16 H 2.126069 2.550319 1.072874 3.057620 1.811632 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 1.437737 -0.003087 -0.302682 2 6 0 1.069612 -1.206723 0.253898 3 6 0 1.055147 1.209193 0.254168 4 1 0 1.354353 2.128801 -0.214137 5 1 0 0.894021 1.275577 1.313238 6 1 0 1.803976 -0.001103 -1.314403 7 1 0 1.352852 -2.129269 -0.218465 8 1 0 0.882860 -1.274706 1.308181 9 1 0 -1.353288 2.129264 0.214149 10 6 0 -1.054702 1.209480 -0.254197 11 6 0 -1.437829 -0.002593 0.302676 12 1 0 -0.893450 1.275744 -1.313227 13 6 0 -1.070143 -1.206350 -0.253928 14 1 0 -1.803739 -0.000420 1.314517 15 1 0 -1.352945 -2.128858 0.218790 16 1 0 -0.883564 -1.274551 -1.308251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5634540 3.6939671 2.3419013 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 228.0483943008 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) = -231.615931973 A.U. after 8 cycles Convg = 0.9505D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084061 -0.000035567 0.000026873 2 6 0.001951606 0.005873687 0.001037141 3 6 0.004470252 0.013858459 0.002573120 4 1 0.000001612 0.000033930 -0.000021026 5 1 -0.000004690 0.000000248 -0.000011090 6 1 -0.000000442 0.000008630 0.000001012 7 1 0.000128812 0.000020300 -0.000047707 8 1 -0.000093083 0.000054438 -0.000051062 9 1 0.000018736 -0.000013570 -0.000010465 10 6 -0.004599289 -0.013869446 -0.002333010 11 6 -0.000075856 0.000000433 -0.000047249 12 1 0.000004667 0.000019424 -0.000014679 13 6 -0.001980954 -0.005920395 -0.001022459 14 1 -0.000003128 -0.000000028 0.000006648 15 1 -0.000014649 0.000029620 -0.000142577 16 1 0.000112345 -0.000060162 0.000056531 ------------------------------------------------------------------- Cartesian Forces: Max 0.013869446 RMS 0.003282272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004524200 RMS 0.001121421 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00020375 RMS(Int)= 0.00052797 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00052797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000055 0.000107 0.000043 2 6 0 0.000001 -0.000021 1.376103 3 6 0 1.178726 0.000393 -0.732800 4 1 0 1.138356 0.009194 -1.806703 5 1 0 2.056617 -0.458749 -0.319459 6 1 0 -0.911270 0.261868 -0.508763 7 1 0 -0.927880 0.033962 1.916355 8 1 0 0.821954 -0.433591 1.911906 9 1 0 2.778286 2.014540 -0.909784 10 6 0 1.846404 2.033208 -0.374796 11 6 0 1.849927 2.046223 1.013129 12 1 0 1.032849 2.491549 -0.904272 13 6 0 0.683070 2.058937 1.742388 14 1 0 2.762996 1.784101 1.518416 15 1 0 0.716481 2.033749 2.815820 16 1 0 -0.204783 2.493360 1.325596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376060 0.000000 3 C 1.388014 2.415960 0.000000 4 H 2.135507 3.380265 1.074697 0.000000 5 H 2.131321 2.704631 1.073477 1.809438 0.000000 6 H 1.075971 2.109910 2.118170 2.439151 3.059979 7 H 2.129380 1.074239 3.384810 4.258063 3.761496 8 H 2.125797 1.072695 2.703719 3.758220 2.550297 9 H 3.550339 4.123422 2.578121 2.741395 2.643189 10 C 2.771897 3.257127 2.169401 2.578433 2.501420 11 C 2.938599 2.782282 2.772039 3.550672 2.844889 12 H 2.844637 3.531970 2.501309 2.643407 3.177163 13 C 2.782302 2.200013 3.257274 4.123685 3.532221 14 H 3.622505 3.292034 3.280168 4.104408 2.984482 15 H 3.546509 2.592749 4.115934 5.064042 4.223563 16 H 2.831133 2.502287 3.516529 4.217392 4.066335 6 7 8 9 10 6 H 0.000000 7 H 2.435860 0.000000 8 H 3.057346 1.811227 0.000000 9 H 4.104327 5.064131 4.216932 0.000000 10 C 3.280298 4.116189 3.516191 1.074693 0.000000 11 C 3.622746 3.547002 2.830901 2.135521 1.387991 12 H 2.984544 4.223758 4.065929 1.809453 1.073449 13 C 3.292272 2.593443 2.502142 3.380225 2.415881 14 H 4.463953 4.104133 2.973321 2.439158 2.118124 15 H 4.103899 2.740822 2.629819 4.258114 3.384784 16 H 2.973811 2.630685 3.156737 3.758310 2.703783 11 12 13 14 15 11 C 0.000000 12 H 2.131282 0.000000 13 C 1.376058 2.704498 0.000000 14 H 1.075973 3.059952 2.109927 0.000000 15 H 2.129449 3.761484 1.074247 2.435941 0.000000 16 H 2.125888 2.550304 1.072717 3.057440 1.811281 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 1.437739 -0.003202 -0.302681 2 6 0 1.069995 -1.206674 0.254062 3 6 0 1.054760 1.209238 0.254003 4 1 0 1.354334 2.128854 -0.214544 5 1 0 0.894065 1.275681 1.313303 6 1 0 1.803981 -0.001307 -1.314401 7 1 0 1.352879 -2.129207 -0.218061 8 1 0 0.882820 -1.274585 1.308115 9 1 0 -1.353270 2.129316 0.214557 10 6 0 -1.054316 1.209525 -0.254032 11 6 0 -1.437832 -0.002710 0.302675 12 1 0 -0.893495 1.275849 -1.313291 13 6 0 -1.070527 -1.206301 -0.254092 14 1 0 -1.803743 -0.000626 1.314516 15 1 0 -1.352971 -2.128797 0.218385 16 1 0 -0.883523 -1.274430 -1.308185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5634699 3.6939573 2.3419006 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 228.0485278103 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) = -231.615945645 A.U. after 8 cycles Convg = 0.9746D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018542 -0.000032390 0.000134223 2 6 0.001941234 0.005750050 0.000842396 3 6 0.004654833 0.013981887 0.002472115 4 1 0.000032118 0.000021591 0.000135677 5 1 -0.000102461 0.000031253 -0.000077129 6 1 0.000002991 0.000008036 -0.000005770 7 1 -0.000017842 0.000033557 0.000010167 8 1 0.000010789 0.000028309 -0.000003228 9 1 -0.000130180 0.000000112 0.000046604 10 6 -0.004612113 -0.013994761 -0.002541896 11 6 -0.000132124 -0.000001426 0.000065060 12 1 0.000112332 -0.000011681 0.000033492 13 6 -0.001809625 -0.005798436 -0.001117823 14 1 0.000000801 0.000000464 0.000000129 15 1 0.000013874 0.000017508 0.000012424 16 1 0.000016830 -0.000034073 -0.000006442 ------------------------------------------------------------------- Cartesian Forces: Max 0.013994761 RMS 0.003299815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004547413 RMS 0.001124623 Search for a saddle point. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.04308 0.00169 0.02049 0.02069 0.02073 Eigenvalues --- 0.02128 0.02241 0.02307 0.02308 0.02398 Eigenvalues --- 0.02411 0.02567 0.02586 0.02587 0.02649 Eigenvalues --- 0.02915 0.11571 0.14599 0.15070 0.15209 Eigenvalues --- 0.15531 0.15622 0.15730 0.15743 0.15776 Eigenvalues --- 0.15846 0.16329 0.19745 0.32848 0.33084 Eigenvalues --- 0.33721 0.34189 0.34561 0.35287 0.36404 Eigenvalues --- 0.36473 0.36485 0.36674 0.43611 0.45004 Eigenvalues --- 0.45535 0.468691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.10873 -0.11756 0.00001 0.14398 -0.13897 R6 R7 R8 R9 R10 1 0.00731 0.00064 -0.13913 -0.36804 -0.21151 R11 R12 R13 R14 R15 1 -0.08825 -0.00831 -0.00193 0.21292 0.38326 R16 R17 R18 R19 R20 1 0.14422 0.09753 0.21308 0.09756 -0.21176 R21 R22 R23 R24 R25 1 -0.08819 -0.00829 -0.11756 -0.00192 0.10873 R26 R27 R28 A1 A2 1 0.00002 0.00727 0.00065 0.00011 -0.01186 A3 A4 A5 A6 A7 1 0.01138 -0.05017 -0.04426 -0.01808 0.05688 A8 A9 A10 A11 A12 1 0.05257 0.02246 0.05685 0.02242 0.05254 A13 A14 A15 A16 A17 1 0.00011 0.01139 -0.01187 -0.05010 -0.04422 A18 D1 D2 D3 D4 1 -0.01802 0.15723 -0.13284 0.15703 -0.13304 D5 D6 D7 D8 D9 1 0.16277 -0.13484 0.15941 -0.13820 0.16281 D10 D11 D12 D13 D14 1 0.15946 -0.13479 -0.13815 0.15726 -0.13289 D15 D16 1 0.15704 -0.13311 RFO step: Lambda0=2.699298081D-04 Lambda=-6.18489611D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.01678841 RMS(Int)= 0.00038710 Iteration 2 RMS(Cart)= 0.00034923 RMS(Int)= 0.00023712 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00023712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60031 0.00071 0.00000 0.00394 0.00393 2.60424 R2 2.62255 0.00135 0.00000 -0.00207 -0.00211 2.62044 R3 2.03329 0.00001 0.00000 -0.00133 -0.00133 2.03196 R4 5.23876 -0.00205 0.00000 -0.04087 -0.04081 5.19795 R5 5.25792 -0.00119 0.00000 -0.05223 -0.05222 5.20569 R6 2.03007 0.00027 0.00000 0.00041 0.00040 2.03048 R7 2.02709 0.00041 0.00000 -0.00102 -0.00102 2.02607 R8 5.25788 -0.00120 0.00000 -0.05222 -0.05222 5.20566 R9 4.15740 -0.00185 0.00000 -0.11245 -0.11253 4.04487 R10 4.89948 -0.00047 0.00000 -0.07849 -0.07848 4.82100 R11 4.72866 -0.00086 0.00000 -0.06598 -0.06597 4.66268 R12 2.03053 0.00098 0.00000 0.00090 0.00091 2.03145 R13 2.02826 0.00096 0.00000 -0.00029 -0.00030 2.02796 R14 4.87257 -0.00174 0.00000 -0.06402 -0.06405 4.80852 R15 4.10112 -0.00458 0.00000 -0.08990 -0.08994 4.01118 R16 5.23903 -0.00206 0.00000 -0.04097 -0.04091 5.19812 R17 4.72743 -0.00191 0.00000 -0.06535 -0.06533 4.66209 R18 4.87316 -0.00176 0.00000 -0.06428 -0.06432 4.80884 R19 4.72764 -0.00192 0.00000 -0.06542 -0.06540 4.66224 R20 4.90080 -0.00050 0.00000 -0.07900 -0.07899 4.82180 R21 4.72838 -0.00086 0.00000 -0.06594 -0.06593 4.66246 R22 2.03053 0.00097 0.00000 0.00089 0.00090 2.03143 R23 2.62251 0.00137 0.00000 -0.00205 -0.00209 2.62042 R24 2.02820 0.00098 0.00000 -0.00027 -0.00028 2.02792 R25 2.60030 0.00071 0.00000 0.00394 0.00393 2.60423 R26 2.03329 0.00000 0.00000 -0.00133 -0.00133 2.03196 R27 2.03009 0.00025 0.00000 0.00038 0.00038 2.03046 R28 2.02713 0.00039 0.00000 -0.00104 -0.00104 2.02609 A1 2.12704 -0.00030 0.00000 -0.01680 -0.01707 2.10997 A2 2.06339 0.00012 0.00000 0.00251 0.00221 2.06560 A3 2.05949 0.00011 0.00000 0.00372 0.00341 2.06290 A4 2.09768 -0.00018 0.00000 -0.01084 -0.01141 2.08626 A5 2.09390 -0.00029 0.00000 -0.00987 -0.01045 2.08345 A6 2.00804 0.00007 0.00000 -0.00320 -0.00385 2.00419 A7 2.08969 -0.00073 0.00000 -0.00874 -0.00904 2.08065 A8 2.08442 -0.00068 0.00000 -0.00789 -0.00816 2.07625 A9 2.00307 0.00017 0.00000 -0.00204 -0.00236 2.00070 A10 2.08975 -0.00073 0.00000 -0.00876 -0.00906 2.08069 A11 2.00314 0.00016 0.00000 -0.00206 -0.00239 2.00075 A12 2.08443 -0.00068 0.00000 -0.00790 -0.00818 2.07625 A13 2.12696 -0.00029 0.00000 -0.01677 -0.01704 2.10991 A14 2.05945 0.00011 0.00000 0.00374 0.00343 2.06288 A15 2.06342 0.00011 0.00000 0.00250 0.00220 2.06561 A16 2.09778 -0.00018 0.00000 -0.01088 -0.01146 2.08633 A17 2.09403 -0.00030 0.00000 -0.00992 -0.01050 2.08353 A18 2.00809 0.00007 0.00000 -0.00320 -0.00386 2.00423 D1 3.10485 0.00021 0.00000 -0.00337 -0.00347 3.10138 D2 -0.48550 -0.00078 0.00000 -0.06486 -0.06469 -0.55018 D3 0.24307 0.00049 0.00000 0.03935 0.03917 0.28224 D4 2.93591 -0.00050 0.00000 -0.02215 -0.02204 2.91386 D5 -3.13185 -0.00111 0.00000 0.01422 0.01425 -3.11760 D6 0.51289 0.00161 0.00000 0.05604 0.05594 0.56883 D7 -0.26947 -0.00138 0.00000 -0.02858 -0.02851 -0.29797 D8 -2.90792 0.00133 0.00000 0.01324 0.01318 -2.89473 D9 -3.13158 -0.00111 0.00000 0.01407 0.01410 -3.11748 D10 -0.26961 -0.00138 0.00000 -0.02855 -0.02848 -0.29808 D11 0.51282 0.00161 0.00000 0.05604 0.05594 0.56876 D12 -2.90839 0.00134 0.00000 0.01342 0.01337 -2.89503 D13 3.10389 0.00024 0.00000 -0.00299 -0.00309 3.10080 D14 -0.48574 -0.00078 0.00000 -0.06480 -0.06463 -0.55037 D15 0.24253 0.00050 0.00000 0.03954 0.03936 0.28189 D16 2.93608 -0.00052 0.00000 -0.02227 -0.02217 2.91391 Item Value Threshold Converged? Maximum Force 0.004579 0.000450 NO RMS Force 0.001136 0.000300 NO Maximum Displacement 0.052112 0.001800 NO RMS Displacement 0.016788 0.001200 NO Predicted change in Energy=-1.966110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001368 0.000005 -0.000845 2 6 0 0.012612 0.027414 1.376915 3 6 0 1.180701 0.023392 -0.725445 4 1 0 1.137728 0.023532 -1.799582 5 1 0 2.052556 -0.446937 -0.312758 6 1 0 -0.913103 0.261199 -0.507514 7 1 0 -0.916800 0.046034 1.915764 8 1 0 0.829458 -0.425158 1.903644 9 1 0 2.772528 2.000386 -0.905327 10 6 0 1.839002 2.010230 -0.372385 11 6 0 1.851348 2.046235 1.013760 12 1 0 1.029258 2.479818 -0.897180 13 6 0 0.675538 2.031338 1.732374 14 1 0 2.762910 1.784845 1.520643 15 1 0 0.711111 2.021814 2.806218 16 1 0 -0.201801 2.484684 1.314898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378103 0.000000 3 C 1.386679 2.405072 0.000000 4 H 2.129213 3.369872 1.074996 0.000000 5 H 2.125005 2.690980 1.073150 1.808009 0.000000 6 H 1.075266 2.112505 2.118504 2.435535 3.055244 7 H 2.124505 1.074482 3.372834 4.245631 3.745184 8 H 2.120875 1.072148 2.690108 3.743025 2.531576 9 H 3.537529 4.088812 2.544558 2.716655 2.618948 10 C 2.750638 3.213614 2.122625 2.544729 2.467150 11 C 2.940924 2.754718 2.750726 3.537721 2.831261 12 H 2.831091 3.495620 2.467074 2.619052 3.155088 13 C 2.754735 2.140451 3.213707 4.088963 3.495796 14 H 3.625164 3.267011 3.263589 4.094794 2.974359 15 H 3.531987 2.551163 4.084954 5.038702 4.197882 16 H 2.818685 2.467386 3.483141 4.189462 4.040518 6 7 8 9 10 6 H 0.000000 7 H 2.432814 0.000000 8 H 3.053078 1.808752 0.000000 9 H 4.094741 5.038769 4.189165 0.000000 10 C 3.263656 4.085112 3.482901 1.074986 0.000000 11 C 3.625302 3.532289 2.818499 2.129218 1.386667 12 H 2.974369 4.197987 4.040224 1.808013 1.073130 13 C 3.267150 2.551589 2.467265 3.369836 2.405016 14 H 4.466317 4.088992 2.961257 2.435546 2.118481 15 H 4.088845 2.710482 2.610807 4.245641 3.372801 16 H 2.961591 2.611375 3.142817 3.743071 2.690150 11 12 13 14 15 11 C 0.000000 12 H 2.124974 0.000000 13 C 1.378099 2.690874 0.000000 14 H 1.075268 3.055226 2.112513 0.000000 15 H 2.124534 3.745148 1.074475 2.432845 0.000000 16 H 2.120930 2.531565 1.072163 3.053132 1.808781 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 1.441031 -0.002958 -0.292601 2 6 0 1.038877 -1.201326 0.256358 3 6 0 1.030711 1.203730 0.253678 4 1 0 1.342428 2.122349 -0.209560 5 1 0 0.874077 1.267862 1.313397 6 1 0 1.815377 -0.003158 -1.300600 7 1 0 1.339321 -2.123280 -0.206507 8 1 0 0.864072 -1.263695 1.312320 9 1 0 -1.341704 2.122682 0.209547 10 6 0 -1.030383 1.203944 -0.253695 11 6 0 -1.441082 -0.002593 0.292602 12 1 0 -0.873661 1.267977 -1.313386 13 6 0 -1.039255 -1.201055 -0.256380 14 1 0 -1.815238 -0.002663 1.300673 15 1 0 -1.339476 -2.122957 0.206718 16 1 0 -0.864595 -1.263571 -1.312372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6056803 3.7747731 2.3813372 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 229.3003140565 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) = -231.617513595 A.U. after 11 cycles Convg = 0.5606D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001251544 0.004036973 -0.000075897 2 6 -0.000257365 0.003168475 0.002833479 3 6 0.004017418 0.008554677 -0.000284698 4 1 0.000872501 0.000348554 -0.000146923 5 1 0.000720824 0.000289592 -0.000242604 6 1 -0.000474842 -0.000236653 -0.000266129 7 1 0.000111430 0.000348598 0.000931120 8 1 0.000552379 0.000216325 0.000917480 9 1 -0.000334308 -0.000342992 -0.000816492 10 6 -0.001920070 -0.008585120 -0.003494670 11 6 -0.000622361 -0.004063137 -0.001061012 12 1 -0.000183420 -0.000281959 -0.000746696 13 6 -0.002306763 -0.003168706 0.001763634 14 1 0.000476468 0.000240946 0.000261860 15 1 -0.000842873 -0.000308418 0.000405466 16 1 -0.001060561 -0.000217154 0.000022082 ------------------------------------------------------------------- Cartesian Forces: Max 0.008585120 RMS 0.002325945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004174771 RMS 0.001520348 Search for a saddle point. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04284 0.00341 0.02052 0.02076 0.02104 Eigenvalues --- 0.02135 0.02246 0.02318 0.02320 0.02407 Eigenvalues --- 0.02446 0.02642 0.02675 0.02735 0.02918 Eigenvalues --- 0.03155 0.11123 0.14307 0.14875 0.15048 Eigenvalues --- 0.15434 0.15516 0.15637 0.15657 0.15746 Eigenvalues --- 0.15883 0.16337 0.19657 0.32722 0.32923 Eigenvalues --- 0.33561 0.34171 0.34463 0.35235 0.36404 Eigenvalues --- 0.36470 0.36485 0.36671 0.43702 0.45000 Eigenvalues --- 0.45781 0.468391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.11103 -0.11583 0.00033 0.14076 -0.14584 R6 R7 R8 R9 R10 1 0.00750 0.00123 -0.14601 -0.37166 -0.21631 R11 R12 R13 R14 R15 1 -0.09076 -0.00787 -0.00183 0.20975 0.38210 R16 R17 R18 R19 R20 1 0.14102 0.09777 0.20991 0.09780 -0.21657 R21 R22 R23 R24 R25 1 -0.09069 -0.00785 -0.11583 -0.00182 0.11103 R26 R27 R28 A1 A2 1 0.00033 0.00747 0.00124 0.00308 -0.01255 A3 A4 A5 A6 A7 1 0.00984 -0.05302 -0.04886 -0.02511 0.06105 A8 A9 A10 A11 A12 1 0.05759 0.02595 0.06103 0.02592 0.05758 A13 A14 A15 A16 A17 1 0.00309 0.00985 -0.01256 -0.05298 -0.04885 A18 D1 D2 D3 D4 1 -0.02508 0.15551 -0.12678 0.15246 -0.12983 D5 D6 D7 D8 D9 1 0.16021 -0.13563 0.15923 -0.13661 0.16025 D10 D11 D12 D13 D14 1 0.15928 -0.13558 -0.13654 0.15553 -0.12682 D15 D16 1 0.15247 -0.12989 RFO step: Lambda0=1.059438707D-04 Lambda=-4.37854124D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.02335143 RMS(Int)= 0.00012003 Iteration 2 RMS(Cart)= 0.00008682 RMS(Int)= 0.00003263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60424 0.00417 0.00000 0.01249 0.01246 2.61669 R2 2.62044 0.00399 0.00000 0.00696 0.00694 2.62738 R3 2.03196 0.00047 0.00000 0.00035 0.00035 2.03231 R4 5.19795 -0.00215 0.00000 -0.07859 -0.07855 5.11940 R5 5.20569 -0.00127 0.00000 -0.08165 -0.08159 5.12410 R6 2.03048 0.00081 0.00000 0.00194 0.00194 2.03242 R7 2.02607 0.00097 0.00000 0.00129 0.00127 2.02734 R8 5.20566 -0.00128 0.00000 -0.08164 -0.08159 5.12407 R9 4.04487 -0.00189 0.00000 -0.10243 -0.10255 3.94231 R10 4.82100 -0.00075 0.00000 -0.09301 -0.09301 4.72799 R11 4.66268 -0.00038 0.00000 -0.05782 -0.05779 4.60490 R12 2.03145 0.00106 0.00000 0.00177 0.00177 2.03322 R13 2.02796 0.00090 0.00000 0.00033 0.00032 2.02828 R14 4.80852 -0.00165 0.00000 -0.08572 -0.08572 4.72279 R15 4.01118 -0.00358 0.00000 -0.08628 -0.08637 3.92481 R16 5.19812 -0.00216 0.00000 -0.07865 -0.07861 5.11951 R17 4.66209 -0.00103 0.00000 -0.05235 -0.05233 4.60976 R18 4.80884 -0.00167 0.00000 -0.08591 -0.08591 4.72293 R19 4.66224 -0.00103 0.00000 -0.05240 -0.05238 4.60985 R20 4.82180 -0.00077 0.00000 -0.09349 -0.09350 4.72831 R21 4.66246 -0.00037 0.00000 -0.05768 -0.05765 4.60480 R22 2.03143 0.00106 0.00000 0.00178 0.00178 2.03321 R23 2.62042 0.00401 0.00000 0.00697 0.00695 2.62737 R24 2.02792 0.00091 0.00000 0.00035 0.00034 2.02826 R25 2.60423 0.00417 0.00000 0.01250 0.01246 2.61669 R26 2.03196 0.00047 0.00000 0.00035 0.00035 2.03231 R27 2.03046 0.00080 0.00000 0.00195 0.00195 2.03242 R28 2.02609 0.00096 0.00000 0.00128 0.00127 2.02736 A1 2.10997 0.00278 0.00000 0.00144 0.00145 2.11143 A2 2.06560 -0.00123 0.00000 -0.00215 -0.00216 2.06343 A3 2.06290 -0.00124 0.00000 -0.00133 -0.00134 2.06156 A4 2.08626 0.00063 0.00000 -0.00042 -0.00048 2.08579 A5 2.08345 0.00038 0.00000 -0.00184 -0.00188 2.08157 A6 2.00419 -0.00081 0.00000 -0.00656 -0.00662 1.99757 A7 2.08065 0.00023 0.00000 0.00137 0.00137 2.08202 A8 2.07625 0.00016 0.00000 0.00089 0.00089 2.07715 A9 2.00070 -0.00077 0.00000 -0.00488 -0.00489 1.99582 A10 2.08069 0.00023 0.00000 0.00135 0.00135 2.08204 A11 2.00075 -0.00077 0.00000 -0.00490 -0.00491 1.99584 A12 2.07625 0.00017 0.00000 0.00088 0.00089 2.07714 A13 2.10991 0.00279 0.00000 0.00147 0.00149 2.11141 A14 2.06288 -0.00124 0.00000 -0.00132 -0.00133 2.06154 A15 2.06561 -0.00123 0.00000 -0.00216 -0.00217 2.06344 A16 2.08633 0.00063 0.00000 -0.00046 -0.00052 2.08581 A17 2.08353 0.00037 0.00000 -0.00188 -0.00193 2.08160 A18 2.00423 -0.00081 0.00000 -0.00658 -0.00664 1.99759 D1 3.10138 0.00051 0.00000 0.00196 0.00196 3.10334 D2 -0.55018 0.00071 0.00000 -0.01903 -0.01899 -0.56917 D3 0.28224 -0.00036 0.00000 0.00934 0.00932 0.29156 D4 2.91386 -0.00016 0.00000 -0.01165 -0.01163 2.90223 D5 -3.11760 -0.00112 0.00000 0.00427 0.00426 -3.11334 D6 0.56883 -0.00013 0.00000 0.01099 0.01096 0.57979 D7 -0.29797 -0.00025 0.00000 -0.00325 -0.00324 -0.30121 D8 -2.89473 0.00074 0.00000 0.00347 0.00346 -2.89127 D9 -3.11748 -0.00112 0.00000 0.00419 0.00418 -3.11330 D10 -0.29808 -0.00025 0.00000 -0.00320 -0.00319 -0.30128 D11 0.56876 -0.00013 0.00000 0.01102 0.01099 0.57976 D12 -2.89503 0.00074 0.00000 0.00362 0.00362 -2.89141 D13 3.10080 0.00053 0.00000 0.00228 0.00228 3.10308 D14 -0.55037 0.00072 0.00000 -0.01894 -0.01890 -0.56926 D15 0.28189 -0.00035 0.00000 0.00954 0.00952 0.29141 D16 2.91391 -0.00016 0.00000 -0.01168 -0.01166 2.90225 Item Value Threshold Converged? Maximum Force 0.004175 0.000450 NO RMS Force 0.001520 0.000300 NO Maximum Displacement 0.045975 0.001800 NO RMS Displacement 0.023388 0.001200 NO Predicted change in Energy=-1.616030D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011155 0.019501 0.004433 2 6 0 0.022891 0.050874 1.388722 3 6 0 1.196475 0.041972 -0.721917 4 1 0 1.155068 0.043082 -1.797053 5 1 0 2.066676 -0.435075 -0.313024 6 1 0 -0.899164 0.285527 -0.502664 7 1 0 -0.908584 0.068291 1.926099 8 1 0 0.831706 -0.415651 1.917042 9 1 0 2.761116 1.980845 -0.918500 10 6 0 1.827553 1.991577 -0.383737 11 6 0 1.840111 2.026672 1.006107 12 1 0 1.021941 2.467882 -0.909205 13 6 0 0.659945 2.007848 1.730147 14 1 0 2.751286 1.760558 1.511622 15 1 0 0.697931 1.999802 2.804955 16 1 0 -0.214427 2.475126 1.320154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384695 0.000000 3 C 1.390350 2.414990 0.000000 4 H 2.134115 3.380984 1.075934 0.000000 5 H 2.128987 2.703543 1.073321 1.806102 0.000000 6 H 1.075453 2.117213 2.121107 2.440101 3.058013 7 H 2.130986 1.075511 3.382892 4.256896 3.757555 8 H 2.126202 1.072823 2.703069 3.756261 2.549259 9 H 3.501566 4.067670 2.499195 2.665740 2.585636 10 C 2.709071 3.188220 2.076918 2.499266 2.439430 11 C 2.894334 2.711542 2.709127 3.501660 2.802077 12 H 2.801962 3.481451 2.439381 2.585663 3.142302 13 C 2.711558 2.086182 3.188284 4.067751 3.481568 14 H 3.579276 3.222151 3.218644 4.055239 2.935783 15 H 3.498025 2.501942 4.064539 5.021575 4.186154 16 H 2.795014 2.436805 3.475765 4.184177 4.042273 6 7 8 9 10 6 H 0.000000 7 H 2.438477 0.000000 8 H 3.056557 1.806348 0.000000 9 H 4.055203 5.021584 4.184030 0.000000 10 C 3.218655 4.064581 3.475635 1.075930 0.000000 11 C 3.579330 3.498138 2.794928 2.134119 1.390344 12 H 2.935744 4.186157 4.042106 1.806106 1.073310 13 C 3.222213 2.502112 2.436756 3.380974 2.414970 14 H 4.422539 4.053419 2.930023 2.440105 2.121093 15 H 4.053368 2.661581 2.576956 4.256901 3.382879 16 H 2.930166 2.577184 3.131655 3.756294 2.703100 11 12 13 14 15 11 C 0.000000 12 H 2.128964 0.000000 13 C 1.384695 2.703489 0.000000 14 H 1.075454 3.057996 2.117218 0.000000 15 H 2.130998 3.757535 1.075509 2.438487 0.000000 16 H 2.126232 2.549255 1.072833 3.056587 1.806368 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 1.417514 -0.001729 -0.291392 2 6 0 1.010968 -1.206903 0.256016 3 6 0 1.006430 1.208083 0.256731 4 1 0 1.317233 2.128321 -0.206082 5 1 0 0.856363 1.274764 1.317415 6 1 0 1.788070 -0.000901 -1.300989 7 1 0 1.314151 -2.128573 -0.208019 8 1 0 0.850405 -1.274487 1.314600 9 1 0 -1.316454 2.128745 0.206065 10 6 0 -1.006015 1.208383 -0.256739 11 6 0 -1.417541 -0.001270 0.291387 12 1 0 -0.855878 1.274975 -1.317407 13 6 0 -1.011400 -1.206582 -0.256021 14 1 0 -1.788022 -0.000299 1.301013 15 1 0 -1.314696 -2.128156 0.208125 16 1 0 -0.850909 -1.274273 -1.314619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5718613 3.9121565 2.4269509 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 230.3683072796 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) = -231.618768324 A.U. after 11 cycles Convg = 0.4068D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001480871 -0.000645944 0.000057774 2 6 -0.000259495 0.003167710 -0.001383971 3 6 -0.000814893 0.006736384 0.001323639 4 1 0.000075802 -0.000227172 0.000432240 5 1 0.000528523 0.000126811 0.000016093 6 1 -0.000292081 -0.000167800 -0.000166938 7 1 0.000188081 -0.000202336 -0.000069827 8 1 0.000419847 -0.000014153 0.000475957 9 1 -0.000403776 0.000235897 0.000162170 10 6 -0.000718888 -0.006722590 0.001446242 11 6 -0.000831659 0.000628244 -0.001227788 12 1 -0.000297027 -0.000121960 -0.000444475 13 6 0.001284284 -0.003190508 -0.000481094 14 1 0.000295948 0.000170004 0.000159110 15 1 -0.000036810 0.000215052 -0.000197555 16 1 -0.000618726 0.000012360 -0.000101577 ------------------------------------------------------------------- Cartesian Forces: Max 0.006736384 RMS 0.001627972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001655969 RMS 0.000662357 Search for a saddle point. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04285 0.00312 0.02052 0.02077 0.02135 Eigenvalues --- 0.02182 0.02248 0.02322 0.02334 0.02439 Eigenvalues --- 0.02453 0.02661 0.02696 0.02761 0.02991 Eigenvalues --- 0.03319 0.11051 0.14284 0.14911 0.15049 Eigenvalues --- 0.15434 0.15499 0.15622 0.15649 0.15739 Eigenvalues --- 0.15884 0.16329 0.19754 0.32607 0.32790 Eigenvalues --- 0.33313 0.34104 0.34400 0.35130 0.36377 Eigenvalues --- 0.36465 0.36485 0.36637 0.43752 0.44941 Eigenvalues --- 0.46051 0.467771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.10967 -0.11770 0.00035 0.14253 -0.14400 R6 R7 R8 R9 R10 1 0.00711 0.00161 -0.14416 -0.37400 -0.21674 R11 R12 R13 R14 R15 1 -0.09454 -0.00831 -0.00141 0.21071 0.38037 R16 R17 R18 R19 R20 1 0.14280 0.09343 0.21087 0.09346 -0.21698 R21 R22 R23 R24 R25 1 -0.09447 -0.00828 -0.11770 -0.00140 0.10967 R26 R27 R28 A1 A2 1 0.00035 0.00708 0.00161 0.00118 -0.01185 A3 A4 A5 A6 A7 1 0.01047 -0.05536 -0.05084 -0.02669 0.06093 A8 A9 A10 A11 A12 1 0.05721 0.02628 0.06092 0.02627 0.05720 A13 A14 A15 A16 A17 1 0.00118 0.01049 -0.01186 -0.05533 -0.05084 A18 D1 D2 D3 D4 1 -0.02668 0.15443 -0.12875 0.15320 -0.12998 D5 D6 D7 D8 D9 1 0.16078 -0.13200 0.15792 -0.13486 0.16081 D10 D11 D12 D13 D14 1 0.15797 -0.13194 -0.13478 0.15445 -0.12877 D15 D16 1 0.15320 -0.13002 RFO step: Lambda0=3.605347346D-05 Lambda=-2.18245884D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.01999835 RMS(Int)= 0.00027609 Iteration 2 RMS(Cart)= 0.00027627 RMS(Int)= 0.00011916 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61669 -0.00087 0.00000 0.00188 0.00192 2.61861 R2 2.62738 -0.00132 0.00000 -0.00324 -0.00321 2.62417 R3 2.03231 0.00028 0.00000 0.00034 0.00034 2.03265 R4 5.11940 -0.00072 0.00000 -0.03557 -0.03563 5.08378 R5 5.12410 -0.00022 0.00000 -0.04057 -0.04063 5.08348 R6 2.03242 -0.00028 0.00000 -0.00036 -0.00038 2.03204 R7 2.02734 0.00104 0.00000 0.00294 0.00295 2.03029 R8 5.12407 -0.00022 0.00000 -0.04052 -0.04058 5.08349 R9 3.94231 -0.00061 0.00000 -0.10247 -0.10242 3.83989 R10 4.72799 0.00014 0.00000 -0.06588 -0.06585 4.66214 R11 4.60490 -0.00092 0.00000 -0.09344 -0.09345 4.51144 R12 2.03322 -0.00023 0.00000 -0.00106 -0.00107 2.03215 R13 2.02828 0.00121 0.00000 0.00251 0.00252 2.03081 R14 4.72279 -0.00035 0.00000 -0.05888 -0.05887 4.66392 R15 3.92481 -0.00166 0.00000 -0.09253 -0.09242 3.83239 R16 5.11951 -0.00072 0.00000 -0.03563 -0.03568 5.08383 R17 4.60976 -0.00155 0.00000 -0.09675 -0.09677 4.51299 R18 4.72293 -0.00036 0.00000 -0.05889 -0.05888 4.66405 R19 4.60985 -0.00156 0.00000 -0.09682 -0.09684 4.51302 R20 4.72831 0.00013 0.00000 -0.06597 -0.06593 4.66237 R21 4.60480 -0.00092 0.00000 -0.09337 -0.09338 4.51142 R22 2.03321 -0.00023 0.00000 -0.00105 -0.00106 2.03216 R23 2.62737 -0.00131 0.00000 -0.00324 -0.00320 2.62417 R24 2.02826 0.00121 0.00000 0.00252 0.00253 2.03079 R25 2.61669 -0.00087 0.00000 0.00188 0.00192 2.61861 R26 2.03231 0.00028 0.00000 0.00034 0.00034 2.03265 R27 2.03242 -0.00028 0.00000 -0.00034 -0.00036 2.03206 R28 2.02736 0.00103 0.00000 0.00293 0.00294 2.03030 A1 2.11143 -0.00045 0.00000 -0.01124 -0.01140 2.10003 A2 2.06343 0.00019 0.00000 0.00130 0.00119 2.06462 A3 2.06156 0.00018 0.00000 0.00193 0.00181 2.06337 A4 2.08579 0.00000 0.00000 -0.00681 -0.00706 2.07872 A5 2.08157 -0.00008 0.00000 -0.00649 -0.00677 2.07480 A6 1.99757 -0.00015 0.00000 -0.00657 -0.00689 1.99068 A7 2.08202 -0.00021 0.00000 -0.00554 -0.00570 2.07632 A8 2.07715 -0.00027 0.00000 -0.00501 -0.00519 2.07196 A9 1.99582 -0.00015 0.00000 -0.00590 -0.00609 1.98972 A10 2.08204 -0.00021 0.00000 -0.00555 -0.00571 2.07633 A11 1.99584 -0.00015 0.00000 -0.00590 -0.00610 1.98974 A12 2.07714 -0.00027 0.00000 -0.00500 -0.00517 2.07196 A13 2.11141 -0.00045 0.00000 -0.01123 -0.01139 2.10001 A14 2.06154 0.00019 0.00000 0.00192 0.00181 2.06335 A15 2.06344 0.00018 0.00000 0.00129 0.00118 2.06462 A16 2.08581 0.00000 0.00000 -0.00682 -0.00707 2.07874 A17 2.08160 -0.00008 0.00000 -0.00650 -0.00678 2.07483 A18 1.99759 -0.00015 0.00000 -0.00657 -0.00688 1.99071 D1 3.10334 -0.00006 0.00000 -0.00688 -0.00698 3.09636 D2 -0.56917 -0.00058 0.00000 -0.05000 -0.04994 -0.61911 D3 0.29156 0.00017 0.00000 0.02006 0.01996 0.31152 D4 2.90223 -0.00035 0.00000 -0.02306 -0.02300 2.87924 D5 -3.11334 -0.00030 0.00000 0.01126 0.01132 -3.10202 D6 0.57979 0.00098 0.00000 0.04549 0.04547 0.62526 D7 -0.30121 -0.00053 0.00000 -0.01576 -0.01572 -0.31693 D8 -2.89127 0.00075 0.00000 0.01847 0.01843 -2.87284 D9 -3.11330 -0.00030 0.00000 0.01129 0.01135 -3.10194 D10 -0.30128 -0.00053 0.00000 -0.01574 -0.01570 -0.31697 D11 0.57976 0.00098 0.00000 0.04554 0.04552 0.62527 D12 -2.89141 0.00075 0.00000 0.01851 0.01847 -2.87294 D13 3.10308 -0.00005 0.00000 -0.00681 -0.00690 3.09617 D14 -0.56926 -0.00058 0.00000 -0.04996 -0.04990 -0.61916 D15 0.29141 0.00018 0.00000 0.02014 0.02005 0.31146 D16 2.90225 -0.00035 0.00000 -0.02301 -0.02294 2.87931 Item Value Threshold Converged? Maximum Force 0.001656 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.053053 0.001800 NO RMS Displacement 0.020005 0.001200 NO Predicted change in Energy=-8.799545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007185 0.020334 0.001857 2 6 0 0.027008 0.078882 1.386187 3 6 0 1.193119 0.068662 -0.718962 4 1 0 1.150232 0.058744 -1.793431 5 1 0 2.064680 -0.410396 -0.311814 6 1 0 -0.907313 0.270850 -0.505999 7 1 0 -0.904775 0.082296 1.922903 8 1 0 0.834733 -0.393680 1.913979 9 1 0 2.760545 1.965241 -0.912342 10 6 0 1.826696 1.964949 -0.379098 11 6 0 1.844396 2.025833 1.008102 12 1 0 1.021877 2.443281 -0.906675 13 6 0 0.659774 1.979774 1.725557 14 1 0 2.758507 1.775232 1.516616 15 1 0 0.698564 1.985779 2.800159 16 1 0 -0.213552 2.453050 1.316140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385709 0.000000 3 C 1.388653 2.406569 0.000000 4 H 2.128637 3.372241 1.075370 0.000000 5 H 2.125372 2.697167 1.074656 1.803190 0.000000 6 H 1.075631 2.119003 2.120860 2.436383 3.055249 7 H 2.127422 1.075311 3.373544 4.246734 3.748916 8 H 2.124253 1.074383 2.697143 3.748215 2.543069 9 H 3.492766 4.039036 2.468041 2.646536 2.547256 10 C 2.690218 3.148390 2.028011 2.468108 2.388185 11 C 2.899983 2.690069 2.690248 3.492834 2.779554 12 H 2.779515 3.440547 2.388174 2.547318 3.095929 13 C 2.690059 2.031983 3.148409 4.039082 3.440575 14 H 3.597768 3.218028 3.218793 4.060700 2.932835 15 H 3.488764 2.467096 4.037838 5.001853 4.158402 16 H 2.773837 2.387353 3.435938 4.154761 4.004985 6 7 8 9 10 6 H 0.000000 7 H 2.436211 0.000000 8 H 3.054933 1.803475 0.000000 9 H 4.060697 5.001866 4.154678 0.000000 10 C 3.218832 4.037886 3.435887 1.075372 0.000000 11 C 3.597829 3.488859 2.773820 2.128640 1.388649 12 H 2.932877 4.158455 4.004929 1.803198 1.074650 13 C 3.218078 2.467221 2.387341 3.372234 2.406553 14 H 4.448861 4.055951 2.926257 2.436379 2.120847 15 H 4.055922 2.638849 2.542771 4.246746 3.373543 16 H 2.926344 2.542917 3.091955 3.748246 2.697163 11 12 13 14 15 11 C 0.000000 12 H 2.125364 0.000000 13 C 1.385710 2.697147 0.000000 14 H 1.075632 3.055243 2.119003 0.000000 15 H 2.127441 3.748927 1.075319 2.436222 0.000000 16 H 2.124277 2.543085 1.074389 3.054957 1.803499 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 1.423978 -0.001232 -0.273366 2 6 0 0.982741 -1.202718 0.257606 3 6 0 0.981229 1.203850 0.255886 4 1 0 1.308721 2.122887 -0.196376 5 1 0 0.815902 1.272702 1.315514 6 1 0 1.825367 -0.001632 -1.271299 7 1 0 1.305070 -2.123844 -0.193974 8 1 0 0.811160 -1.270363 1.316040 9 1 0 -1.308508 2.122977 0.196395 10 6 0 -0.981145 1.203904 -0.255891 11 6 0 -1.424003 -0.001133 0.273359 12 1 0 -0.815805 1.272740 -1.315513 13 6 0 -0.982839 -1.202648 -0.257612 14 1 0 -1.825308 -0.001495 1.271327 15 1 0 -1.305094 -2.123767 0.194052 16 1 0 -0.811272 -1.270341 -1.316051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6144506 3.9928932 2.4600669 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 231.5897010455 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) = -231.619187346 A.U. after 11 cycles Convg = 0.9282D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000314854 0.002613395 -0.000390686 2 6 0.001028576 -0.001211116 0.002617682 3 6 0.003062465 0.000349070 0.000268290 4 1 0.000431472 0.000179768 -0.000411003 5 1 -0.000379207 -0.000463253 -0.000640400 6 1 -0.000200648 -0.000019921 -0.000077011 7 1 -0.000158950 0.000056504 0.000515695 8 1 -0.000665919 -0.000511584 0.000013198 9 1 0.000117432 -0.000180305 -0.000581049 10 6 -0.001846113 -0.000364807 -0.002460460 11 6 0.000148401 -0.002629682 -0.000446737 12 1 0.000745033 0.000462967 -0.000025205 13 6 -0.002766127 0.001220213 0.000515852 14 1 0.000171188 0.000023448 0.000130272 15 1 -0.000351802 -0.000039602 0.000402420 16 1 0.000349345 0.000514904 0.000569142 ------------------------------------------------------------------- Cartesian Forces: Max 0.003062465 RMS 0.001085616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002856636 RMS 0.000978457 Search for a saddle point. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04256 0.00346 0.02055 0.02080 0.02141 Eigenvalues --- 0.02248 0.02296 0.02327 0.02394 0.02481 Eigenvalues --- 0.02611 0.02729 0.02767 0.02843 0.03049 Eigenvalues --- 0.03597 0.10570 0.14004 0.14628 0.14893 Eigenvalues --- 0.15325 0.15399 0.15552 0.15577 0.15716 Eigenvalues --- 0.15883 0.16328 0.19487 0.32479 0.32635 Eigenvalues --- 0.33320 0.34081 0.34303 0.35136 0.36407 Eigenvalues --- 0.36471 0.36485 0.36693 0.43780 0.44911 Eigenvalues --- 0.46319 0.467321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.11085 -0.11654 0.00036 0.13965 -0.15025 R6 R7 R8 R9 R10 1 0.00715 0.00101 -0.15042 -0.37830 -0.22188 R11 R12 R13 R14 R15 1 -0.09437 -0.00773 -0.00208 0.20680 0.37840 R16 R17 R18 R19 R20 1 0.13992 0.09491 0.20695 0.09494 -0.22214 R21 R22 R23 R24 R25 1 -0.09430 -0.00770 -0.11655 -0.00207 0.11086 R26 R27 R28 A1 A2 1 0.00036 0.00712 0.00101 0.00210 -0.01212 A3 A4 A5 A6 A7 1 0.00983 -0.05756 -0.05412 -0.03147 0.06277 A8 A9 A10 A11 A12 1 0.06070 0.02953 0.06276 0.02951 0.06070 A13 A14 A15 A16 A17 1 0.00210 0.00985 -0.01213 -0.05753 -0.05413 A18 D1 D2 D3 D4 1 -0.03147 0.15287 -0.12601 0.15150 -0.12738 D5 D6 D7 D8 D9 1 0.15956 -0.12954 0.15654 -0.13256 0.15959 D10 D11 D12 D13 D14 1 0.15658 -0.12948 -0.13248 0.15290 -0.12603 D15 D16 1 0.15150 -0.12743 RFO step: Lambda0=7.256946629D-06 Lambda=-8.20568702D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.02926636 RMS(Int)= 0.00032550 Iteration 2 RMS(Cart)= 0.00024188 RMS(Int)= 0.00007667 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61861 0.00286 0.00000 0.01032 0.01033 2.62894 R2 2.62417 0.00259 0.00000 0.00698 0.00700 2.63117 R3 2.03265 0.00020 0.00000 0.00045 0.00045 2.03310 R4 5.08378 -0.00115 0.00000 -0.09127 -0.09130 4.99247 R5 5.08348 -0.00074 0.00000 -0.08881 -0.08883 4.99464 R6 2.03204 0.00059 0.00000 0.00188 0.00193 2.03398 R7 2.03029 -0.00091 0.00000 -0.00357 -0.00354 2.02675 R8 5.08349 -0.00075 0.00000 -0.08887 -0.08889 4.99461 R9 3.83989 -0.00036 0.00000 -0.08848 -0.08820 3.75169 R10 4.66214 -0.00033 0.00000 -0.09554 -0.09563 4.56651 R11 4.51144 0.00121 0.00000 -0.00115 -0.00121 4.51024 R12 2.03215 0.00080 0.00000 0.00220 0.00225 2.03440 R13 2.03081 -0.00089 0.00000 -0.00404 -0.00400 2.02680 R14 4.66392 -0.00069 0.00000 -0.09971 -0.09980 4.56412 R15 3.83239 -0.00085 0.00000 -0.08313 -0.08283 3.74956 R16 5.08383 -0.00115 0.00000 -0.09135 -0.09139 4.99245 R17 4.51299 0.00103 0.00000 -0.00073 -0.00079 4.51221 R18 4.66405 -0.00069 0.00000 -0.09990 -0.09998 4.56406 R19 4.51302 0.00103 0.00000 -0.00077 -0.00083 4.51219 R20 4.66237 -0.00033 0.00000 -0.09590 -0.09599 4.56639 R21 4.51142 0.00121 0.00000 -0.00115 -0.00120 4.51022 R22 2.03216 0.00080 0.00000 0.00219 0.00224 2.03440 R23 2.62417 0.00260 0.00000 0.00699 0.00701 2.63118 R24 2.03079 -0.00089 0.00000 -0.00403 -0.00399 2.02680 R25 2.61861 0.00286 0.00000 0.01032 0.01033 2.62894 R26 2.03265 0.00020 0.00000 0.00045 0.00045 2.03310 R27 2.03206 0.00058 0.00000 0.00186 0.00191 2.03397 R28 2.03030 -0.00092 0.00000 -0.00358 -0.00355 2.02675 A1 2.10003 0.00187 0.00000 0.00132 0.00132 2.10135 A2 2.06462 -0.00085 0.00000 -0.00337 -0.00341 2.06122 A3 2.06337 -0.00079 0.00000 -0.00229 -0.00233 2.06104 A4 2.07872 0.00016 0.00000 -0.00402 -0.00416 2.07457 A5 2.07480 0.00048 0.00000 -0.00089 -0.00101 2.07379 A6 1.99068 -0.00046 0.00000 -0.00852 -0.00862 1.98206 A7 2.07632 0.00010 0.00000 -0.00212 -0.00219 2.07413 A8 2.07196 0.00047 0.00000 0.00163 0.00157 2.07353 A9 1.98972 -0.00050 0.00000 -0.00743 -0.00745 1.98227 A10 2.07633 0.00010 0.00000 -0.00214 -0.00221 2.07412 A11 1.98974 -0.00050 0.00000 -0.00745 -0.00748 1.98226 A12 2.07196 0.00047 0.00000 0.00162 0.00157 2.07353 A13 2.10001 0.00187 0.00000 0.00135 0.00134 2.10136 A14 2.06335 -0.00079 0.00000 -0.00227 -0.00231 2.06104 A15 2.06462 -0.00085 0.00000 -0.00336 -0.00340 2.06122 A16 2.07874 0.00016 0.00000 -0.00405 -0.00419 2.07455 A17 2.07483 0.00048 0.00000 -0.00093 -0.00105 2.07378 A18 1.99071 -0.00046 0.00000 -0.00855 -0.00866 1.98205 D1 3.09636 0.00037 0.00000 -0.00103 -0.00099 3.09537 D2 -0.61911 0.00056 0.00000 -0.02898 -0.02897 -0.64809 D3 0.31152 -0.00019 0.00000 0.01298 0.01300 0.32453 D4 2.87924 0.00000 0.00000 -0.01496 -0.01498 2.86425 D5 -3.10202 -0.00048 0.00000 0.00553 0.00546 -3.09655 D6 0.62526 -0.00043 0.00000 0.02242 0.02244 0.64770 D7 -0.31693 0.00007 0.00000 -0.00870 -0.00874 -0.32567 D8 -2.87284 0.00012 0.00000 0.00819 0.00824 -2.86460 D9 -3.10194 -0.00048 0.00000 0.00540 0.00534 -3.09660 D10 -0.31697 0.00007 0.00000 -0.00866 -0.00870 -0.32568 D11 0.62527 -0.00043 0.00000 0.02239 0.02241 0.64768 D12 -2.87294 0.00012 0.00000 0.00832 0.00837 -2.86457 D13 3.09617 0.00037 0.00000 -0.00075 -0.00071 3.09547 D14 -0.61916 0.00056 0.00000 -0.02891 -0.02891 -0.64807 D15 0.31146 -0.00019 0.00000 0.01310 0.01312 0.32457 D16 2.87931 0.00000 0.00000 -0.01506 -0.01508 2.86423 Item Value Threshold Converged? Maximum Force 0.002857 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.072211 0.001800 NO RMS Displacement 0.029351 0.001200 NO Predicted change in Energy=-4.385978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028419 0.039046 0.012093 2 6 0 0.045418 0.094980 1.402040 3 6 0 1.218504 0.082105 -0.709364 4 1 0 1.174056 0.079506 -1.785003 5 1 0 2.080654 -0.418963 -0.314440 6 1 0 -0.881319 0.309058 -0.494827 7 1 0 -0.890692 0.103338 1.933193 8 1 0 0.833498 -0.405484 1.930003 9 1 0 2.740670 1.944523 -0.927871 10 6 0 1.805028 1.951438 -0.395424 11 6 0 1.824345 2.007027 0.995690 12 1 0 1.015674 2.451739 -0.921691 13 6 0 0.636479 1.963656 1.718509 14 1 0 2.735061 1.737020 1.500853 15 1 0 0.682297 1.964912 2.793863 16 1 0 -0.226416 2.464930 1.325557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391176 0.000000 3 C 1.392356 2.415434 0.000000 4 H 2.131590 3.381021 1.076560 0.000000 5 H 2.127925 2.711572 1.072538 1.798039 0.000000 6 H 1.075870 2.121974 2.122920 2.437584 3.055460 7 H 2.130615 1.076334 3.381162 4.253084 3.762120 8 H 2.127003 1.072511 2.711500 3.761976 2.567704 9 H 3.445386 4.014184 2.415230 2.582100 2.529424 10 C 2.641903 3.126265 1.984181 2.415198 2.387746 11 C 2.840029 2.643033 2.641889 3.445354 2.769036 12 H 2.769063 3.448975 2.387757 2.529403 3.121516 13 C 2.643050 1.985309 3.126268 4.014175 3.448970 14 H 3.524974 3.152814 3.150198 3.997616 2.893407 15 H 3.445977 2.416491 4.013113 4.976202 4.159304 16 H 2.770387 2.386714 3.450587 4.162589 4.040916 6 7 8 9 10 6 H 0.000000 7 H 2.436737 0.000000 8 H 3.054664 1.797704 0.000000 9 H 3.997634 4.976187 4.162606 0.000000 10 C 3.150198 4.013083 3.450589 1.076557 0.000000 11 C 3.524962 3.445921 2.770367 2.131583 1.392358 12 H 2.893419 4.159276 4.040925 1.798032 1.072538 13 C 3.152818 2.416428 2.386707 3.381022 2.415443 14 H 4.370357 4.000240 2.896625 2.437579 2.122924 15 H 4.000278 2.584667 2.527429 4.253072 3.381162 16 H 2.896633 2.527370 3.118982 3.761963 2.711496 11 12 13 14 15 11 C 0.000000 12 H 2.127926 0.000000 13 C 1.391177 2.711581 0.000000 14 H 1.075871 3.055460 2.121977 0.000000 15 H 2.130604 3.762111 1.076330 2.436729 0.000000 16 H 2.126995 2.567701 1.072509 3.054657 1.797692 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 1.391759 -0.000074 -0.281906 2 6 0 0.958952 -1.207807 0.256080 3 6 0 0.957953 1.207625 0.258401 4 1 0 1.275072 2.126877 -0.203544 5 1 0 0.831607 1.282722 1.320820 6 1 0 1.762364 0.000900 -1.291929 7 1 0 1.275347 -2.126206 -0.207529 8 1 0 0.832917 -1.284981 1.318360 9 1 0 -1.274738 2.127091 0.203531 10 6 0 -0.957742 1.207794 -0.258402 11 6 0 -1.391742 0.000165 0.281912 12 1 0 -0.831398 1.282867 -1.320823 13 6 0 -0.959159 -1.207648 -0.256078 14 1 0 -1.762362 0.001203 1.291931 15 1 0 -1.275781 -2.125979 0.207500 16 1 0 -0.833147 -1.284832 -1.318358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5731894 4.1482951 2.5131622 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 232.7885764810 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) = -231.618769197 A.U. after 11 cycles Convg = 0.7186D-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 -0.001103034 -0.003638417 -0.000990778 2 6 -0.004062149 -0.000571125 -0.003427819 3 6 -0.005435733 0.000211254 -0.001555040 4 1 -0.000505834 -0.001042506 0.000143232 5 1 0.001661337 0.000388682 0.001060047 6 1 0.000007949 -0.000206987 -0.000031963 7 1 -0.000285188 -0.000940681 -0.000408406 8 1 0.001806997 0.000392435 0.000857480 9 1 0.000153653 0.001042981 0.000493707 10 6 0.004196909 -0.000196509 0.003793440 11 6 0.001443288 0.003640183 0.000375879 12 1 -0.001782741 -0.000388358 -0.000843064 13 6 0.005069417 0.000564852 0.001614803 14 1 0.000023515 0.000206246 -0.000026025 15 1 0.000500850 0.000932040 0.000020095 16 1 -0.001689235 -0.000394091 -0.001075589 ------------------------------------------------------------------- Cartesian Forces: Max 0.005435733 RMS 0.001901869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002650970 RMS 0.001327703 Search for a saddle point. Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04244 0.00153 0.02053 0.02080 0.02144 Eigenvalues --- 0.02252 0.02305 0.02331 0.02401 0.02496 Eigenvalues --- 0.02741 0.02780 0.02804 0.02898 0.03228 Eigenvalues --- 0.04540 0.10693 0.14009 0.14831 0.14934 Eigenvalues --- 0.15346 0.15393 0.15524 0.15571 0.15698 Eigenvalues --- 0.15898 0.16327 0.19813 0.32330 0.32533 Eigenvalues --- 0.32842 0.34018 0.34257 0.34945 0.36341 Eigenvalues --- 0.36479 0.36485 0.36827 0.43819 0.44854 Eigenvalues --- 0.46687 0.467651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11065 0.11740 -0.00035 -0.14298 0.14823 R6 R7 R8 R9 R10 1 -0.00700 -0.00195 0.14841 0.37790 0.22229 R11 R12 R13 R14 R15 1 0.09905 0.00814 0.00128 -0.20929 -0.37761 R16 R17 R18 R19 R20 1 -0.14326 -0.09147 -0.20944 -0.09150 0.22254 R21 R22 R23 R24 R25 1 0.09896 0.00812 0.11740 0.00127 -0.11065 R26 R27 R28 A1 A2 1 -0.00035 -0.00697 -0.00195 -0.00125 0.01161 A3 A4 A5 A6 A7 1 -0.01004 0.06005 0.05598 0.03339 -0.06460 A8 A9 A10 A11 A12 1 -0.06122 -0.03062 -0.06460 -0.03061 -0.06122 A13 A14 A15 A16 A17 1 -0.00126 -0.01006 0.01163 0.06003 0.05601 A18 D1 D2 D3 D4 1 0.03340 -0.15112 0.12522 -0.15001 0.12632 D5 D6 D7 D8 D9 1 -0.15902 0.12824 -0.15563 0.13163 -0.15904 D10 D11 D12 D13 D14 1 -0.15567 0.12817 0.13154 -0.15114 0.12521 D15 D16 1 -0.15000 0.12635 RFO step: Lambda0=6.449183764D-07 Lambda=-1.14093926D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02251304 RMS(Int)= 0.00014259 Iteration 2 RMS(Cart)= 0.00013187 RMS(Int)= 0.00004619 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62894 -0.00220 0.00000 -0.00459 -0.00459 2.62435 R2 2.63117 -0.00263 0.00000 -0.00522 -0.00522 2.62596 R3 2.03310 -0.00004 0.00000 0.00000 0.00000 2.03310 R4 4.99247 0.00217 0.00000 0.07505 0.07505 5.06752 R5 4.99464 0.00220 0.00000 0.06912 0.06913 5.06377 R6 2.03398 -0.00086 0.00000 -0.00089 -0.00088 2.03310 R7 2.02675 0.00253 0.00000 0.00188 0.00189 2.02864 R8 4.99461 0.00221 0.00000 0.06914 0.06914 5.06375 R9 3.75169 0.00087 0.00000 0.08656 0.08661 3.83830 R10 4.56651 0.00153 0.00000 0.09164 0.09162 4.65812 R11 4.51024 -0.00170 0.00000 0.03124 0.03123 4.54146 R12 2.03440 -0.00104 0.00000 -0.00092 -0.00090 2.03350 R13 2.02680 0.00265 0.00000 0.00238 0.00239 2.02919 R14 4.56412 0.00156 0.00000 0.09935 0.09933 4.66345 R15 3.74956 0.00072 0.00000 0.09169 0.09177 3.84132 R16 4.99245 0.00217 0.00000 0.07505 0.07505 5.06749 R17 4.51221 -0.00194 0.00000 0.03126 0.03124 4.54345 R18 4.56406 0.00157 0.00000 0.09936 0.09933 4.66340 R19 4.51219 -0.00194 0.00000 0.03128 0.03126 4.54345 R20 4.56639 0.00154 0.00000 0.09170 0.09168 4.65806 R21 4.51022 -0.00170 0.00000 0.03123 0.03122 4.54145 R22 2.03440 -0.00104 0.00000 -0.00092 -0.00090 2.03349 R23 2.63118 -0.00264 0.00000 -0.00522 -0.00521 2.62596 R24 2.02680 0.00265 0.00000 0.00238 0.00239 2.02919 R25 2.62894 -0.00220 0.00000 -0.00459 -0.00459 2.62435 R26 2.03310 -0.00004 0.00000 0.00000 0.00000 2.03310 R27 2.03397 -0.00086 0.00000 -0.00089 -0.00088 2.03309 R28 2.02675 0.00253 0.00000 0.00189 0.00189 2.02864 A1 2.10135 -0.00188 0.00000 0.00508 0.00499 2.10634 A2 2.06122 0.00088 0.00000 0.00167 0.00157 2.06279 A3 2.06104 0.00084 0.00000 0.00120 0.00110 2.06214 A4 2.07457 -0.00001 0.00000 0.00375 0.00367 2.07824 A5 2.07379 -0.00031 0.00000 0.00198 0.00191 2.07570 A6 1.98206 0.00029 0.00000 0.00585 0.00577 1.98783 A7 2.07413 -0.00002 0.00000 0.00386 0.00378 2.07791 A8 2.07353 -0.00044 0.00000 0.00177 0.00169 2.07523 A9 1.98227 0.00029 0.00000 0.00597 0.00589 1.98816 A10 2.07412 -0.00002 0.00000 0.00386 0.00379 2.07791 A11 1.98226 0.00029 0.00000 0.00597 0.00590 1.98816 A12 2.07353 -0.00044 0.00000 0.00177 0.00169 2.07522 A13 2.10136 -0.00188 0.00000 0.00507 0.00499 2.10635 A14 2.06104 0.00084 0.00000 0.00120 0.00110 2.06215 A15 2.06122 0.00088 0.00000 0.00166 0.00157 2.06279 A16 2.07455 0.00000 0.00000 0.00376 0.00368 2.07823 A17 2.07378 -0.00031 0.00000 0.00199 0.00192 2.07570 A18 1.98205 0.00029 0.00000 0.00586 0.00578 1.98783 D1 3.09537 -0.00030 0.00000 0.01232 0.01233 3.10770 D2 -0.64809 -0.00024 0.00000 0.03484 0.03486 -0.61322 D3 0.32453 -0.00002 0.00000 -0.01163 -0.01165 0.31288 D4 2.86425 0.00004 0.00000 0.01089 0.01089 2.87514 D5 -3.09655 0.00022 0.00000 -0.01094 -0.01094 -3.10750 D6 0.64770 0.00042 0.00000 -0.03347 -0.03348 0.61421 D7 -0.32567 -0.00005 0.00000 0.01311 0.01312 -0.31255 D8 -2.86460 0.00015 0.00000 -0.00942 -0.00942 -2.87402 D9 -3.09660 0.00022 0.00000 -0.01093 -0.01093 -3.10754 D10 -0.32568 -0.00005 0.00000 0.01312 0.01313 -0.31254 D11 0.64768 0.00042 0.00000 -0.03348 -0.03349 0.61419 D12 -2.86457 0.00015 0.00000 -0.00943 -0.00943 -2.87400 D13 3.09547 -0.00030 0.00000 0.01228 0.01229 3.10775 D14 -0.64807 -0.00024 0.00000 0.03483 0.03485 -0.61322 D15 0.32457 -0.00002 0.00000 -0.01167 -0.01169 0.31289 D16 2.86423 0.00004 0.00000 0.01087 0.01087 2.87510 Item Value Threshold Converged? Maximum Force 0.002651 0.000450 NO RMS Force 0.001328 0.000300 NO Maximum Displacement 0.046483 0.001800 NO RMS Displacement 0.022532 0.001200 NO Predicted change in Energy=-6.179735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015499 0.027768 0.005917 2 6 0 0.031833 0.076384 1.393716 3 6 0 1.200545 0.063659 -0.718897 4 1 0 1.155984 0.056486 -1.794032 5 1 0 2.070163 -0.420628 -0.316056 6 1 0 -0.897581 0.286329 -0.500962 7 1 0 -0.902110 0.078740 1.927798 8 1 0 0.832955 -0.406091 1.920828 9 1 0 2.758024 1.967546 -0.917550 10 6 0 1.822730 1.969890 -0.385419 11 6 0 1.836491 2.018322 1.003269 12 1 0 1.022612 2.453431 -0.913671 13 6 0 0.650835 1.982249 1.725444 14 1 0 2.749000 1.759789 1.511189 15 1 0 0.693044 1.989490 2.800456 16 1 0 -0.218344 2.465465 1.321150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388746 0.000000 3 C 1.389596 2.414370 0.000000 4 H 2.131044 3.380214 1.076082 0.000000 5 H 2.127527 2.706498 1.073802 1.802158 0.000000 6 H 1.075869 2.120776 2.121133 2.437619 3.056384 7 H 2.130312 1.075871 3.380293 4.253030 3.757480 8 H 2.126816 1.073511 2.706276 3.757460 2.556275 9 H 3.483817 4.043583 2.467791 2.643275 2.557015 10 C 2.681616 3.155629 2.032741 2.467763 2.404290 11 C 2.876287 2.679620 2.681602 3.483789 2.782751 12 H 2.782762 3.457749 2.404289 2.556985 3.116845 13 C 2.679630 2.031140 3.155625 4.043569 3.457750 14 H 3.569001 3.198539 3.201227 4.045173 2.924699 15 H 3.480929 2.464973 4.043788 5.006010 4.173460 16 H 2.779727 2.403239 3.455967 4.170889 4.030787 6 7 8 9 10 6 H 0.000000 7 H 2.437620 0.000000 8 H 3.056021 1.801544 0.000000 9 H 4.045180 5.006014 4.170903 0.000000 10 C 3.201221 4.043782 3.455967 1.076079 0.000000 11 C 3.568986 3.480900 2.779708 2.131044 1.389600 12 H 2.924688 4.173447 4.030784 1.802153 1.073802 13 C 3.198534 2.464941 2.403229 3.380219 2.414380 14 H 4.417849 4.041051 2.920628 2.437625 2.121141 15 H 4.041065 2.637615 2.555803 4.253021 3.380291 16 H 2.920632 2.555780 3.116195 3.757455 2.706280 11 12 13 14 15 11 C 0.000000 12 H 2.127528 0.000000 13 C 1.388747 2.706502 0.000000 14 H 1.075869 3.056386 2.120776 0.000000 15 H 2.130301 3.757471 1.075865 2.437607 0.000000 16 H 2.126812 2.556275 1.073509 3.056014 1.801534 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 -1.410233 -0.000692 0.281986 2 6 0 -0.982456 -1.206869 -0.257234 3 6 0 -0.983638 1.207500 -0.255850 4 1 0 -1.306065 2.126308 0.202174 5 1 0 -0.833646 1.279194 -1.316705 6 1 0 -1.795659 -0.001281 1.286447 7 1 0 -1.303691 -2.126720 0.199034 8 1 0 -0.831396 -1.277080 -1.317742 9 1 0 1.306103 2.126302 -0.202161 10 6 0 0.983645 1.207502 0.255848 11 6 0 1.410221 -0.000700 -0.281990 12 1 0 0.833652 1.279192 1.316704 13 6 0 0.982448 -1.206877 0.257234 14 1 0 1.795668 -0.001297 -1.286443 15 1 0 1.303715 -2.126718 -0.199018 16 1 0 0.831401 -1.277082 1.317742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5814866 4.0162413 2.4645826 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 231.5018970458 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) = -231.619284497 A.U. after 12 cycles Convg = 0.5386D-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 0.000254154 -0.000888242 -0.000648891 2 6 -0.000392772 0.001212693 -0.000723527 3 6 -0.001150859 0.001209663 0.000492149 4 1 0.000011132 0.000121637 0.000168368 5 1 0.000352211 0.000159818 0.000140900 6 1 -0.000003601 -0.000018082 0.000029040 7 1 -0.000024591 0.000058793 -0.000031914 8 1 0.000482566 0.000052325 0.000301077 9 1 -0.000146968 -0.000122592 0.000079555 10 6 0.000182853 -0.001199155 0.001255513 11 6 0.000420549 0.000885858 -0.000569720 12 1 -0.000307531 -0.000160394 -0.000222424 13 6 0.000819350 -0.001214854 -0.000046764 14 1 -0.000022602 0.000017435 0.000017363 15 1 0.000039193 -0.000062165 0.000009508 16 1 -0.000513085 -0.000052741 -0.000250231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255513 RMS 0.000540631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001086757 RMS 0.000355784 Search for a saddle point. Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 Eigenvalues --- -0.04331 0.00912 0.02054 0.02080 0.02152 Eigenvalues --- 0.02250 0.02310 0.02327 0.02407 0.02472 Eigenvalues --- 0.02709 0.02756 0.02788 0.02846 0.03218 Eigenvalues --- 0.04902 0.10765 0.14106 0.14801 0.14962 Eigenvalues --- 0.15365 0.15428 0.15578 0.15608 0.15724 Eigenvalues --- 0.15926 0.16330 0.20124 0.32463 0.32601 Eigenvalues --- 0.33158 0.34129 0.34292 0.35178 0.36373 Eigenvalues --- 0.36485 0.36486 0.37287 0.44134 0.44918 Eigenvalues --- 0.46752 0.482301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.10990 -0.12081 0.00034 0.13830 -0.14589 R6 R7 R8 R9 R10 1 0.00789 0.00432 -0.14605 -0.37271 -0.21712 R11 R12 R13 R14 R15 1 -0.08728 -0.00789 -0.00037 0.20788 0.38329 R16 R17 R18 R19 R20 1 0.13859 0.10437 0.20802 0.10440 -0.21742 R21 R22 R23 R24 R25 1 -0.08717 -0.00785 -0.12083 -0.00035 0.10991 R26 R27 R28 A1 A2 1 0.00034 0.00789 0.00434 -0.00069 -0.01097 A3 A4 A5 A6 A7 1 0.01178 -0.05875 -0.05453 -0.03161 0.06299 A8 A9 A10 A11 A12 1 0.06083 0.02848 0.06299 0.02847 0.06083 A13 A14 A15 A16 A17 1 -0.00069 0.01180 -0.01098 -0.05873 -0.05456 A18 D1 D2 D3 D4 1 -0.03163 0.15387 -0.12583 0.15121 -0.12848 D5 D6 D7 D8 D9 1 0.15942 -0.13239 0.15768 -0.13414 0.15944 D10 D11 D12 D13 D14 1 0.15774 -0.13233 -0.13403 0.15392 -0.12581 D15 D16 1 0.15122 -0.12851 RFO step: Lambda0=2.397289805D-07 Lambda=-7.76601650D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00559458 RMS(Int)= 0.00001676 Iteration 2 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62435 -0.00046 0.00000 0.00078 0.00078 2.62513 R2 2.62596 -0.00108 0.00000 0.00013 0.00013 2.62609 R3 2.03310 -0.00001 0.00000 0.00000 0.00000 2.03310 R4 5.06752 0.00009 0.00000 -0.00858 -0.00858 5.05894 R5 5.06377 0.00035 0.00000 -0.00595 -0.00595 5.05781 R6 2.03310 0.00000 0.00000 0.00001 0.00000 2.03310 R7 2.02864 0.00078 0.00000 0.00130 0.00131 2.02995 R8 5.06375 0.00035 0.00000 -0.00593 -0.00594 5.05781 R9 3.83830 -0.00020 0.00000 -0.02178 -0.02178 3.81652 R10 4.65812 0.00001 0.00000 -0.01597 -0.01597 4.64216 R11 4.54146 -0.00055 0.00000 -0.02456 -0.02457 4.51690 R12 2.03350 -0.00014 0.00000 -0.00019 -0.00019 2.03331 R13 2.02919 0.00057 0.00000 0.00094 0.00094 2.03013 R14 4.66345 -0.00005 0.00000 -0.01913 -0.01912 4.64432 R15 3.84132 -0.00008 0.00000 -0.02273 -0.02273 3.81860 R16 5.06749 0.00009 0.00000 -0.00855 -0.00856 5.05894 R17 4.54345 -0.00057 0.00000 -0.02351 -0.02351 4.51994 R18 4.66340 -0.00005 0.00000 -0.01910 -0.01910 4.64430 R19 4.54345 -0.00057 0.00000 -0.02350 -0.02350 4.51995 R20 4.65806 0.00001 0.00000 -0.01595 -0.01594 4.64212 R21 4.54145 -0.00055 0.00000 -0.02454 -0.02454 4.51690 R22 2.03349 -0.00014 0.00000 -0.00019 -0.00019 2.03330 R23 2.62596 -0.00109 0.00000 0.00013 0.00013 2.62609 R24 2.02919 0.00057 0.00000 0.00094 0.00094 2.03013 R25 2.62435 -0.00046 0.00000 0.00078 0.00078 2.62513 R26 2.03310 -0.00002 0.00000 0.00000 0.00000 2.03310 R27 2.03309 0.00001 0.00000 0.00001 0.00001 2.03310 R28 2.02864 0.00078 0.00000 0.00131 0.00131 2.02995 A1 2.10634 -0.00065 0.00000 -0.00285 -0.00286 2.10348 A2 2.06279 0.00025 0.00000 0.00018 0.00017 2.06296 A3 2.06214 0.00031 0.00000 0.00038 0.00037 2.06251 A4 2.07824 -0.00003 0.00000 -0.00089 -0.00090 2.07734 A5 2.07570 -0.00006 0.00000 -0.00084 -0.00085 2.07486 A6 1.98783 0.00004 0.00000 -0.00134 -0.00135 1.98649 A7 2.07791 -0.00001 0.00000 -0.00072 -0.00073 2.07718 A8 2.07523 -0.00004 0.00000 -0.00055 -0.00055 2.07468 A9 1.98816 0.00001 0.00000 -0.00133 -0.00133 1.98683 A10 2.07791 -0.00001 0.00000 -0.00072 -0.00073 2.07718 A11 1.98816 0.00001 0.00000 -0.00133 -0.00133 1.98683 A12 2.07522 -0.00004 0.00000 -0.00055 -0.00055 2.07467 A13 2.10635 -0.00065 0.00000 -0.00285 -0.00287 2.10349 A14 2.06215 0.00031 0.00000 0.00037 0.00037 2.06251 A15 2.06279 0.00025 0.00000 0.00018 0.00018 2.06296 A16 2.07823 -0.00003 0.00000 -0.00089 -0.00089 2.07734 A17 2.07570 -0.00006 0.00000 -0.00084 -0.00084 2.07485 A18 1.98783 0.00004 0.00000 -0.00134 -0.00134 1.98648 D1 3.10770 -0.00016 0.00000 -0.00484 -0.00484 3.10286 D2 -0.61322 -0.00026 0.00000 -0.01099 -0.01099 -0.62421 D3 0.31288 0.00006 0.00000 0.00245 0.00244 0.31532 D4 2.87514 -0.00003 0.00000 -0.00370 -0.00370 2.87144 D5 -3.10750 0.00019 0.00000 0.00488 0.00488 -3.10261 D6 0.61421 0.00027 0.00000 0.01014 0.01014 0.62435 D7 -0.31255 -0.00005 0.00000 -0.00244 -0.00244 -0.31499 D8 -2.87402 0.00003 0.00000 0.00282 0.00282 -2.87120 D9 -3.10754 0.00019 0.00000 0.00491 0.00491 -3.10263 D10 -0.31254 -0.00005 0.00000 -0.00244 -0.00244 -0.31498 D11 0.61419 0.00027 0.00000 0.01016 0.01016 0.62435 D12 -2.87400 0.00003 0.00000 0.00281 0.00281 -2.87119 D13 3.10775 -0.00017 0.00000 -0.00486 -0.00487 3.10288 D14 -0.61322 -0.00026 0.00000 -0.01099 -0.01099 -0.62421 D15 0.31289 0.00006 0.00000 0.00245 0.00244 0.31533 D16 2.87510 -0.00003 0.00000 -0.00368 -0.00368 2.87142 Item Value Threshold Converged? Maximum Force 0.001087 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.012684 0.001800 NO RMS Displacement 0.005597 0.001200 NO Predicted change in Energy=-3.891917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014431 0.027442 0.004680 2 6 0 0.031135 0.082950 1.392630 3 6 0 1.200867 0.069749 -0.717645 4 1 0 1.157881 0.061726 -1.792736 5 1 0 2.071220 -0.413916 -0.314316 6 1 0 -0.898944 0.282649 -0.503364 7 1 0 -0.903088 0.084777 1.926227 8 1 0 0.831863 -0.399713 1.921572 9 1 0 2.755892 1.962295 -0.918424 10 6 0 1.821466 1.963812 -0.384969 11 6 0 1.838110 2.018658 1.003516 12 1 0 1.020541 2.446729 -0.913583 13 6 0 0.652096 1.975683 1.725519 14 1 0 2.751781 1.763465 1.511036 15 1 0 0.694860 1.983436 2.800511 16 1 0 -0.218433 2.459091 1.322525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389159 0.000000 3 C 1.389667 2.412821 0.000000 4 H 2.130577 3.378840 1.075980 0.000000 5 H 2.127660 2.706009 1.074301 1.801707 0.000000 6 H 1.075869 2.121254 2.121426 2.437585 3.056603 7 H 2.130134 1.075873 3.378892 4.251918 3.757025 8 H 2.127235 1.074201 2.705924 3.757033 2.556443 9 H 3.480142 4.036980 2.457671 2.632532 2.545604 10 C 2.677075 3.146868 2.020715 2.457658 2.391853 11 C 2.878962 2.676478 2.677074 3.480133 2.776408 12 H 2.776403 3.447461 2.391849 2.545587 3.105856 13 C 2.676480 2.019616 3.146869 4.036975 3.447466 14 H 3.574349 3.200010 3.200161 4.043679 2.921654 15 H 3.479305 2.456524 4.036789 5.000528 4.164590 16 H 2.775583 2.390240 3.447559 4.164907 4.021931 6 7 8 9 10 6 H 0.000000 7 H 2.437639 0.000000 8 H 3.056407 1.801334 0.000000 9 H 4.043676 5.000525 4.164919 0.000000 10 C 3.200150 4.036780 3.447563 1.075979 0.000000 11 C 3.574337 3.479290 2.775586 2.130576 1.389668 12 H 2.921634 4.164575 4.021931 1.801706 1.074301 13 C 3.200001 2.456503 2.390242 3.378842 2.412825 14 H 4.424751 4.043321 2.921295 2.437587 2.121429 15 H 4.043325 2.631105 2.543757 4.251915 3.378891 16 H 2.921278 2.543732 3.103987 3.757030 2.705924 11 12 13 14 15 11 C 0.000000 12 H 2.127659 0.000000 13 C 1.389159 2.706010 0.000000 14 H 1.075869 3.056603 2.121253 0.000000 15 H 2.130130 3.757020 1.075871 2.437634 0.000000 16 H 2.127233 2.556440 1.074201 3.056404 1.801331 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 -1.412521 -0.000180 0.277299 2 6 0 -0.976670 -1.206340 -0.256531 3 6 0 -0.977115 1.206481 -0.257085 4 1 0 -1.301305 2.126014 0.197989 5 1 0 -0.821784 1.278103 -1.317681 6 1 0 -1.805253 0.000118 1.278925 7 1 0 -1.300459 -2.125904 0.198512 8 1 0 -0.821133 -1.278341 -1.316971 9 1 0 1.301276 2.126038 -0.197983 10 6 0 0.977091 1.206501 0.257083 11 6 0 1.412518 -0.000154 -0.277299 12 1 0 0.821753 1.278117 1.317679 13 6 0 0.976691 -1.206324 0.256529 14 1 0 1.805267 0.000150 -1.278919 15 1 0 1.300520 -2.125877 -0.198503 16 1 0 0.821152 -1.278323 1.316968 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897128 4.0344527 2.4714203 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 231.7550454395 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) = -231.619321440 A.U. after 10 cycles Convg = 0.5705D-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 0.000241813 -0.000047439 -0.000351441 2 6 0.000225556 -0.000062688 0.000077990 3 6 -0.000190891 0.000035699 0.000351964 4 1 -0.000005377 -0.000003480 0.000007491 5 1 -0.000064738 -0.000035254 -0.000054432 6 1 0.000002732 0.000004353 0.000020201 7 1 -0.000083139 0.000000776 0.000019074 8 1 -0.000029636 -0.000127749 -0.000015714 9 1 -0.000002870 0.000002640 0.000008084 10 6 -0.000198858 -0.000031095 0.000350771 11 6 0.000170813 0.000044366 -0.000392133 12 1 0.000080744 0.000035036 0.000025742 13 6 -0.000184426 0.000063757 -0.000153524 14 1 -0.000018607 -0.000004621 0.000008114 15 1 0.000027515 -0.000001925 0.000082252 16 1 0.000029368 0.000127621 0.000015561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392133 RMS 0.000135733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000359811 RMS 0.000081919 Search for a saddle point. Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 Eigenvalues --- -0.04343 0.00898 0.02054 0.02081 0.02166 Eigenvalues --- 0.02250 0.02327 0.02331 0.02419 0.02479 Eigenvalues --- 0.02717 0.02768 0.02859 0.02909 0.03244 Eigenvalues --- 0.05082 0.10647 0.14041 0.14744 0.14927 Eigenvalues --- 0.15341 0.15406 0.15560 0.15589 0.15720 Eigenvalues --- 0.15933 0.16329 0.20030 0.32449 0.32579 Eigenvalues --- 0.33173 0.34139 0.34284 0.35204 0.36383 Eigenvalues --- 0.36485 0.36486 0.37356 0.44157 0.44900 Eigenvalues --- 0.46735 0.482021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11064 0.12150 -0.00031 -0.13668 0.14838 R6 R7 R8 R9 R10 1 -0.00825 -0.00400 0.14853 0.37921 0.22066 R11 R12 R13 R14 R15 1 0.09255 0.00786 0.00082 -0.20389 -0.37735 R16 R17 R18 R19 R20 1 -0.13697 -0.09722 -0.20404 -0.09724 0.22093 R21 R22 R23 R24 R25 1 0.09244 0.00782 0.12153 0.00080 -0.11064 R26 R27 R28 A1 A2 1 -0.00031 -0.00826 -0.00401 0.00155 0.01091 A3 A4 A5 A6 A7 1 -0.01201 0.05972 0.05538 0.03272 -0.06268 A8 A9 A10 A11 A12 1 -0.06116 -0.02839 -0.06267 -0.02839 -0.06116 A13 A14 A15 A16 A17 1 0.00156 -0.01203 0.01091 0.05970 0.05540 A18 D1 D2 D3 D4 1 0.03274 -0.15310 0.12891 -0.15212 0.12990 D5 D6 D7 D8 D9 1 -0.16008 0.12857 -0.15652 0.13213 -0.16011 D10 D11 D12 D13 D14 1 -0.15658 0.12850 0.13202 -0.15314 0.12890 D15 D16 1 -0.15212 0.12992 RFO step: Lambda0=1.481122557D-07 Lambda=-2.42662509D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103611 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62513 0.00006 0.00000 -0.00015 -0.00015 2.62498 R2 2.62609 -0.00036 0.00000 -0.00062 -0.00062 2.62547 R3 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R4 5.05894 -0.00008 0.00000 -0.00030 -0.00030 5.05863 R5 5.05781 0.00000 0.00000 -0.00032 -0.00032 5.05750 R6 2.03310 0.00009 0.00000 0.00024 0.00024 2.03334 R7 2.02995 -0.00005 0.00000 0.00004 0.00004 2.02999 R8 5.05781 0.00000 0.00000 -0.00030 -0.00030 5.05751 R9 3.81652 0.00000 0.00000 0.00085 0.00085 3.81737 R10 4.64216 -0.00001 0.00000 0.00000 0.00000 4.64216 R11 4.51690 0.00014 0.00000 0.00402 0.00402 4.52092 R12 2.03331 -0.00001 0.00000 -0.00004 -0.00004 2.03327 R13 2.03013 -0.00007 0.00000 -0.00012 -0.00012 2.03001 R14 4.64432 0.00000 0.00000 -0.00065 -0.00065 4.64368 R15 3.81860 0.00006 0.00000 -0.00080 -0.00080 3.81780 R16 5.05894 -0.00008 0.00000 -0.00031 -0.00031 5.05863 R17 4.51994 0.00002 0.00000 0.00115 0.00115 4.52109 R18 4.64430 0.00001 0.00000 -0.00062 -0.00062 4.64369 R19 4.51995 0.00002 0.00000 0.00114 0.00114 4.52109 R20 4.64212 -0.00001 0.00000 0.00006 0.00006 4.64218 R21 4.51690 0.00014 0.00000 0.00402 0.00402 4.52092 R22 2.03330 -0.00001 0.00000 -0.00003 -0.00003 2.03327 R23 2.62609 -0.00036 0.00000 -0.00062 -0.00062 2.62547 R24 2.03013 -0.00007 0.00000 -0.00012 -0.00012 2.03001 R25 2.62513 0.00006 0.00000 -0.00015 -0.00015 2.62498 R26 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R27 2.03310 0.00009 0.00000 0.00024 0.00024 2.03334 R28 2.02995 -0.00005 0.00000 0.00004 0.00004 2.02999 A1 2.10348 -0.00012 0.00000 -0.00060 -0.00060 2.10289 A2 2.06296 0.00003 0.00000 0.00009 0.00009 2.06305 A3 2.06251 0.00007 0.00000 0.00024 0.00024 2.06275 A4 2.07734 -0.00004 0.00000 -0.00034 -0.00034 2.07700 A5 2.07486 0.00001 0.00000 -0.00011 -0.00011 2.07474 A6 1.98649 0.00002 0.00000 0.00000 0.00000 1.98649 A7 2.07718 -0.00002 0.00000 -0.00041 -0.00041 2.07677 A8 2.07468 0.00000 0.00000 -0.00020 -0.00020 2.07448 A9 1.98683 -0.00001 0.00000 -0.00029 -0.00029 1.98654 A10 2.07718 -0.00002 0.00000 -0.00041 -0.00041 2.07677 A11 1.98683 -0.00001 0.00000 -0.00028 -0.00028 1.98654 A12 2.07467 0.00000 0.00000 -0.00019 -0.00019 2.07448 A13 2.10349 -0.00012 0.00000 -0.00060 -0.00060 2.10288 A14 2.06251 0.00007 0.00000 0.00024 0.00024 2.06275 A15 2.06296 0.00003 0.00000 0.00009 0.00009 2.06305 A16 2.07734 -0.00004 0.00000 -0.00034 -0.00034 2.07700 A17 2.07485 0.00001 0.00000 -0.00011 -0.00011 2.07475 A18 1.98648 0.00002 0.00000 0.00001 0.00001 1.98649 D1 3.10286 -0.00001 0.00000 -0.00032 -0.00032 3.10254 D2 -0.62421 -0.00003 0.00000 -0.00115 -0.00115 -0.62536 D3 0.31532 0.00003 0.00000 0.00046 0.00046 0.31578 D4 2.87144 0.00000 0.00000 -0.00037 -0.00037 2.87107 D5 -3.10261 0.00003 0.00000 -0.00011 -0.00011 -3.10272 D6 0.62435 0.00007 0.00000 0.00163 0.00163 0.62598 D7 -0.31499 -0.00002 0.00000 -0.00092 -0.00092 -0.31590 D8 -2.87120 0.00002 0.00000 0.00082 0.00082 -2.87038 D9 -3.10263 0.00003 0.00000 -0.00008 -0.00008 -3.10271 D10 -0.31498 -0.00002 0.00000 -0.00092 -0.00092 -0.31590 D11 0.62435 0.00007 0.00000 0.00164 0.00164 0.62599 D12 -2.87119 0.00002 0.00000 0.00080 0.00080 -2.87039 D13 3.10288 -0.00001 0.00000 -0.00035 -0.00035 3.10253 D14 -0.62421 -0.00003 0.00000 -0.00115 -0.00115 -0.62536 D15 0.31533 0.00003 0.00000 0.00045 0.00045 0.31578 D16 2.87142 0.00000 0.00000 -0.00035 -0.00035 2.87108 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.002712 0.001800 NO RMS Displacement 0.001036 0.001200 YES Predicted change in Energy=-1.139154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014536 0.027178 0.004834 2 6 0 0.032116 0.082380 1.392704 3 6 0 1.200645 0.070004 -0.717368 4 1 0 1.157170 0.062127 -1.792421 5 1 0 2.070605 -0.414842 -0.314778 6 1 0 -0.898963 0.282941 -0.502676 7 1 0 -0.902064 0.084124 1.926631 8 1 0 0.832798 -0.401145 1.920973 9 1 0 2.756000 1.961886 -0.917655 10 6 0 1.821348 1.963570 -0.384632 11 6 0 1.837930 2.018932 1.003505 12 1 0 1.021270 2.447670 -0.913316 13 6 0 0.651519 1.976258 1.724716 14 1 0 2.751207 1.763163 1.511412 15 1 0 0.693972 1.984062 2.799849 16 1 0 -0.218412 2.460526 1.321401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389078 0.000000 3 C 1.389340 2.412057 0.000000 4 H 2.130014 3.378043 1.075960 0.000000 5 H 2.127193 2.705210 1.074236 1.801469 0.000000 6 H 1.075854 2.121225 2.121270 2.437187 3.056229 7 H 2.129953 1.075998 3.378212 4.251150 3.756280 8 H 2.127111 1.074224 2.705206 3.756212 2.555569 9 H 3.479900 4.036068 2.457328 2.632595 2.545989 10 C 2.676914 3.146292 2.020291 2.457333 2.392457 11 C 2.879096 2.676318 2.676911 3.479902 2.777636 12 H 2.777641 3.448296 2.392460 2.545999 3.106979 13 C 2.676313 2.020066 3.146286 4.036066 3.448289 14 H 3.573904 3.198841 3.199764 4.043487 2.922652 15 H 3.478956 2.456524 4.036230 4.999733 4.165424 16 H 2.776472 2.392369 3.447448 4.164184 4.022986 6 7 8 9 10 6 H 0.000000 7 H 2.437431 0.000000 8 H 3.056312 1.801461 0.000000 9 H 4.043491 4.999738 4.164184 0.000000 10 C 3.199771 4.036239 3.447452 1.075961 0.000000 11 C 3.573910 3.478967 2.776474 2.130014 1.389340 12 H 2.922665 4.165436 4.022991 1.801470 1.074236 13 C 3.198842 2.456534 2.392368 3.378042 2.412055 14 H 4.423952 4.042025 2.921004 2.437187 2.121270 15 H 4.042020 2.630514 2.545763 4.251151 3.378212 16 H 2.921007 2.545775 3.107039 3.756213 2.705205 11 12 13 14 15 11 C 0.000000 12 H 2.127193 0.000000 13 C 1.389078 2.705208 0.000000 14 H 1.075854 3.056229 2.121225 0.000000 15 H 2.129955 3.756281 1.076000 2.437433 0.000000 16 H 2.127112 2.555569 1.074224 3.056313 1.801463 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 1.412507 -0.000204 -0.277704 2 6 0 0.976796 -1.205886 0.257110 3 6 0 0.977024 1.206171 0.256412 4 1 0 1.301071 2.125445 -0.199239 5 1 0 0.823579 1.278248 1.317187 6 1 0 1.804208 -0.000420 -1.279717 7 1 0 1.300353 -2.125704 -0.197882 8 1 0 0.822697 -1.277321 1.317821 9 1 0 -1.301191 2.125372 0.199244 10 6 0 -0.977097 1.206116 -0.256412 11 6 0 -1.412509 -0.000284 0.277704 12 1 0 -0.823659 1.278203 -1.317187 13 6 0 -0.976725 -1.205939 -0.257111 14 1 0 -1.804202 -0.000524 1.279720 15 1 0 -1.300219 -2.125779 0.197885 16 1 0 -0.822622 -1.277366 -1.317822 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915673 4.0340223 2.4720624 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 231.7727566661 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) = -231.619322226 A.U. after 13 cycles Convg = 0.2542D-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 0.000051991 0.000044247 -0.000153268 2 6 -0.000130785 -0.000046063 0.000124190 3 6 -0.000024817 -0.000013398 0.000002941 4 1 0.000030476 0.000018203 -0.000031589 5 1 0.000031001 0.000028979 -0.000001847 6 1 -0.000005407 0.000000309 0.000018288 7 1 0.000001509 -0.000014416 0.000010892 8 1 0.000021842 0.000024749 0.000016090 9 1 0.000010052 -0.000018160 -0.000042148 10 6 0.000011368 0.000013082 0.000021550 11 6 0.000101873 -0.000046577 -0.000124498 12 1 -0.000015061 -0.000029192 -0.000027114 13 6 -0.000036430 0.000047357 0.000178497 14 1 -0.000012631 0.000000074 0.000014354 15 1 -0.000009838 0.000015412 0.000003296 16 1 -0.000025143 -0.000024606 -0.000009635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178497 RMS 0.000054009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000151990 RMS 0.000038808 Search for a saddle point. Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 Eigenvalues --- -0.04452 0.00909 0.02054 0.02080 0.02143 Eigenvalues --- 0.02250 0.02269 0.02328 0.02464 0.02480 Eigenvalues --- 0.02492 0.02771 0.02861 0.03006 0.04045 Eigenvalues --- 0.05337 0.10651 0.14037 0.14796 0.14921 Eigenvalues --- 0.15340 0.15405 0.15557 0.15595 0.15704 Eigenvalues --- 0.15951 0.16329 0.20335 0.32446 0.32581 Eigenvalues --- 0.33162 0.34131 0.34379 0.35109 0.36382 Eigenvalues --- 0.36485 0.36489 0.37628 0.43877 0.44901 Eigenvalues --- 0.46736 0.493331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10152 0.12280 -0.00068 -0.14228 0.15637 R6 R7 R8 R9 R10 1 -0.00918 -0.00097 0.15636 0.38121 0.22617 R11 R12 R13 R14 R15 1 0.10119 0.01050 0.00232 -0.21364 -0.37544 R16 R17 R18 R19 R20 1 -0.14246 -0.09192 -0.21368 -0.09196 0.22650 R21 R22 R23 R24 R25 1 0.10102 0.01039 0.12287 0.00232 -0.10151 R26 R27 R28 A1 A2 1 -0.00068 -0.00931 -0.00100 0.00806 0.00467 A3 A4 A5 A6 A7 1 -0.01257 0.06133 0.05341 0.03016 -0.05766 A8 A9 A10 A11 A12 1 -0.05695 -0.03240 -0.05764 -0.03240 -0.05694 A13 A14 A15 A16 A17 1 0.00810 -0.01261 0.00464 0.06132 0.05343 A18 D1 D2 D3 D4 1 0.03018 -0.15293 0.12235 -0.15087 0.12442 D5 D6 D7 D8 D9 1 -0.15582 0.12353 -0.15446 0.12489 -0.15582 D10 D11 D12 D13 D14 1 -0.15457 0.12349 0.12474 -0.15307 0.12228 D15 D16 1 -0.15090 0.12445 RFO step: Lambda0=5.302144279D-10 Lambda=-4.41058960D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084058 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62498 0.00015 0.00000 0.00027 0.00027 2.62525 R2 2.62547 0.00004 0.00000 -0.00002 -0.00002 2.62546 R3 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R4 5.05863 -0.00003 0.00000 -0.00021 -0.00021 5.05842 R5 5.05750 0.00006 0.00000 0.00087 0.00087 5.05837 R6 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R7 2.02999 0.00003 0.00000 0.00007 0.00007 2.03005 R8 5.05751 0.00005 0.00000 0.00086 0.00086 5.05837 R9 3.81737 -0.00001 0.00000 0.00041 0.00041 3.81778 R10 4.64216 0.00002 0.00000 0.00095 0.00095 4.64311 R11 4.52092 -0.00002 0.00000 -0.00034 -0.00034 4.52058 R12 2.03327 0.00004 0.00000 0.00008 0.00008 2.03335 R13 2.03001 0.00002 0.00000 0.00002 0.00002 2.03003 R14 4.64368 -0.00002 0.00000 -0.00024 -0.00024 4.64343 R15 3.81780 -0.00001 0.00000 0.00064 0.00064 3.81843 R16 5.05863 -0.00003 0.00000 -0.00020 -0.00020 5.05842 R17 4.52109 -0.00001 0.00000 0.00039 0.00039 4.52148 R18 4.64369 -0.00002 0.00000 -0.00024 -0.00024 4.64344 R19 4.52109 -0.00001 0.00000 0.00039 0.00039 4.52148 R20 4.64218 0.00002 0.00000 0.00093 0.00093 4.64311 R21 4.52092 -0.00002 0.00000 -0.00034 -0.00034 4.52058 R22 2.03327 0.00004 0.00000 0.00008 0.00008 2.03335 R23 2.62547 0.00004 0.00000 -0.00001 -0.00001 2.62546 R24 2.03001 0.00002 0.00000 0.00002 0.00002 2.03003 R25 2.62498 0.00015 0.00000 0.00027 0.00027 2.62525 R26 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R27 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R28 2.02999 0.00003 0.00000 0.00007 0.00007 2.03005 A1 2.10289 0.00007 0.00000 0.00026 0.00026 2.10315 A2 2.06305 -0.00005 0.00000 -0.00019 -0.00019 2.06287 A3 2.06275 -0.00001 0.00000 0.00000 0.00000 2.06275 A4 2.07700 0.00002 0.00000 0.00006 0.00006 2.07706 A5 2.07474 0.00000 0.00000 -0.00005 -0.00005 2.07469 A6 1.98649 -0.00001 0.00000 -0.00007 -0.00007 1.98642 A7 2.07677 0.00003 0.00000 0.00030 0.00030 2.07706 A8 2.07448 0.00002 0.00000 0.00027 0.00027 2.07475 A9 1.98654 -0.00003 0.00000 0.00001 0.00001 1.98655 A10 2.07677 0.00003 0.00000 0.00029 0.00029 2.07706 A11 1.98654 -0.00003 0.00000 0.00001 0.00001 1.98655 A12 2.07448 0.00002 0.00000 0.00027 0.00027 2.07475 A13 2.10288 0.00007 0.00000 0.00027 0.00026 2.10315 A14 2.06275 -0.00001 0.00000 0.00000 0.00000 2.06275 A15 2.06305 -0.00005 0.00000 -0.00019 -0.00019 2.06287 A16 2.07700 0.00002 0.00000 0.00006 0.00006 2.07706 A17 2.07475 0.00000 0.00000 -0.00005 -0.00005 2.07469 A18 1.98649 -0.00001 0.00000 -0.00007 -0.00007 1.98642 D1 3.10254 0.00001 0.00000 0.00014 0.00014 3.10268 D2 -0.62536 0.00003 0.00000 0.00000 0.00000 -0.62536 D3 0.31578 -0.00001 0.00000 -0.00009 -0.00009 0.31569 D4 2.87107 0.00000 0.00000 -0.00023 -0.00023 2.87084 D5 -3.10272 0.00000 0.00000 0.00017 0.00017 -3.10255 D6 0.62598 -0.00004 0.00000 -0.00089 -0.00089 0.62510 D7 -0.31590 0.00002 0.00000 0.00036 0.00036 -0.31554 D8 -2.87038 -0.00002 0.00000 -0.00069 -0.00069 -2.87107 D9 -3.10271 0.00000 0.00000 0.00016 0.00016 -3.10255 D10 -0.31590 0.00002 0.00000 0.00036 0.00036 -0.31554 D11 0.62599 -0.00004 0.00000 -0.00089 -0.00089 0.62510 D12 -2.87039 -0.00002 0.00000 -0.00069 -0.00069 -2.87108 D13 3.10253 0.00001 0.00000 0.00014 0.00014 3.10267 D14 -0.62536 0.00003 0.00000 0.00000 0.00000 -0.62536 D15 0.31578 -0.00001 0.00000 -0.00009 -0.00009 0.31569 D16 2.87108 0.00000 0.00000 -0.00023 -0.00023 2.87084 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002132 0.001800 NO RMS Displacement 0.000841 0.001200 YES Predicted change in Energy=-2.202707D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014689 0.027191 0.004606 2 6 0 0.031438 0.082500 1.392625 3 6 0 1.201053 0.069656 -0.717184 4 1 0 1.158258 0.061858 -1.792306 5 1 0 2.071125 -0.414585 -0.314084 6 1 0 -0.898587 0.282956 -0.503292 7 1 0 -0.903023 0.084382 1.926042 8 1 0 0.831733 -0.401204 1.921388 9 1 0 2.755325 1.962150 -0.918517 10 6 0 1.820975 1.963913 -0.384881 11 6 0 1.838040 2.018914 1.003257 12 1 0 1.020401 2.447411 -0.913385 13 6 0 0.651942 1.976141 1.725255 14 1 0 2.751528 1.763143 1.510770 15 1 0 0.694979 1.983811 2.800357 16 1 0 -0.218200 2.460595 1.322529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389222 0.000000 3 C 1.389332 2.412356 0.000000 4 H 2.130222 3.378453 1.076002 0.000000 5 H 2.127359 2.705601 1.074246 1.801517 0.000000 6 H 1.075849 2.121234 2.121258 2.437428 3.056395 7 H 2.130114 1.075991 3.378461 4.251530 3.756687 8 H 2.127237 1.074259 2.705581 3.756671 2.556093 9 H 3.479555 4.036585 2.457199 2.631584 2.546043 10 C 2.676800 3.146694 2.020628 2.457204 2.392664 11 C 2.879040 2.676773 2.676803 3.479561 2.776983 12 H 2.776982 3.447975 2.392665 2.546049 3.107121 13 C 2.676776 2.020283 3.146699 4.036591 3.447978 14 H 3.573842 3.199595 3.199321 4.042672 2.921565 15 H 3.479566 2.457026 4.036483 5.000108 4.164832 16 H 2.777160 2.392189 3.448376 4.165426 4.023204 6 7 8 9 10 6 H 0.000000 7 H 2.437441 0.000000 8 H 3.056331 1.801442 0.000000 9 H 4.042669 5.000104 4.165418 0.000000 10 C 3.199321 4.036480 3.448370 1.076002 0.000000 11 C 3.573845 3.479566 2.777155 2.130222 1.389332 12 H 2.921567 4.164831 4.023201 1.801517 1.074246 13 C 3.199600 2.457028 2.392188 3.378452 2.412356 14 H 4.423883 4.043073 2.922092 2.437428 2.121257 15 H 4.043075 2.631705 2.545503 4.251530 3.378461 16 H 2.922099 2.545507 3.106588 3.756672 2.705582 11 12 13 14 15 11 C 0.000000 12 H 2.127359 0.000000 13 C 1.389222 2.705601 0.000000 14 H 1.075849 3.056395 2.121234 0.000000 15 H 2.130114 3.756688 1.075990 2.437441 0.000000 16 H 2.127237 2.556094 1.074258 3.056331 1.801442 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 -1.412480 0.000012 -0.277698 2 6 0 -0.977000 1.206206 0.256522 3 6 0 -0.977114 -1.206150 0.256972 4 1 0 -1.300817 -2.125798 -0.198268 5 1 0 -0.822985 -1.277842 1.317683 6 1 0 -1.804170 -0.000199 -1.279711 7 1 0 -1.300679 2.125732 -0.198954 8 1 0 -0.823109 1.278251 1.317257 9 1 0 1.300720 -2.125853 0.198269 10 6 0 0.977061 -1.206190 -0.256973 11 6 0 1.412481 -0.000048 0.277698 12 1 0 0.822930 -1.277876 -1.317684 13 6 0 0.977054 1.206165 -0.256522 14 1 0 1.804167 -0.000277 1.279712 15 1 0 1.300770 2.125677 0.198957 16 1 0 0.823167 1.278219 -1.317257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906264 4.0336778 2.4716420 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 231.7582276986 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) = -231.619322433 A.U. after 13 cycles Convg = 0.3685D-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 0.000058880 0.000014843 -0.000102561 2 6 0.000016667 -0.000021531 0.000069597 3 6 -0.000082739 0.000012631 0.000018385 4 1 -0.000000319 -0.000006299 0.000007881 5 1 0.000004458 0.000022773 0.000002551 6 1 -0.000003236 -0.000000163 0.000001732 7 1 -0.000004203 0.000003697 -0.000000340 8 1 -0.000001316 0.000011772 -0.000003561 9 1 -0.000006403 0.000006699 0.000004412 10 6 0.000028460 -0.000011975 0.000079621 11 6 0.000055596 -0.000016315 -0.000104221 12 1 -0.000004614 -0.000022823 -0.000002206 13 6 -0.000067722 0.000021699 0.000022081 14 1 0.000000277 0.000000271 0.000003695 15 1 0.000002583 -0.000003486 0.000003633 16 1 0.000003631 -0.000011796 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104221 RMS 0.000034122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070567 RMS 0.000019141 Search for a saddle point. Step number 9 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 Eigenvalues --- -0.04565 0.00593 0.02054 0.02058 0.02081 Eigenvalues --- 0.02211 0.02250 0.02327 0.02401 0.02480 Eigenvalues --- 0.02770 0.02861 0.02954 0.03649 0.04589 Eigenvalues --- 0.05307 0.10652 0.14039 0.14792 0.14890 Eigenvalues --- 0.15341 0.15405 0.15558 0.15591 0.15636 Eigenvalues --- 0.15942 0.16329 0.20448 0.32449 0.32580 Eigenvalues --- 0.33164 0.34147 0.34393 0.34935 0.36382 Eigenvalues --- 0.36485 0.36490 0.37642 0.43112 0.44899 Eigenvalues --- 0.46737 0.498191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.10136 -0.13023 0.00085 0.13570 -0.11584 R6 R7 R8 R9 R10 1 0.01071 0.00143 -0.11628 -0.34191 -0.16542 R11 R12 R13 R14 R15 1 -0.07430 -0.01193 -0.00200 0.20545 0.41094 R16 R17 R18 R19 R20 1 0.13624 0.12706 0.20554 0.12717 -0.16626 R21 R22 R23 R24 R25 1 -0.07422 -0.01182 -0.13030 -0.00200 0.10132 R26 R27 R28 A1 A2 1 0.00085 0.01087 0.00147 -0.00657 -0.00547 A3 A4 A5 A6 A7 1 0.01527 -0.06456 -0.05554 -0.03211 0.06578 A8 A9 A10 A11 A12 1 0.06499 0.03776 0.06574 0.03773 0.06497 A13 A14 A15 A16 A17 1 -0.00659 0.01532 -0.00542 -0.06458 -0.05559 A18 D1 D2 D3 D4 1 -0.03214 0.16268 -0.12657 0.14941 -0.13985 D5 D6 D7 D8 D9 1 0.15923 -0.16199 0.16839 -0.15283 0.15904 D10 D11 D12 D13 D14 1 0.16843 -0.16200 -0.15262 0.16293 -0.12651 D15 D16 1 0.14943 -0.14001 RFO step: Lambda0=1.504965477D-08 Lambda=-1.20249838D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043076 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62525 0.00006 0.00000 0.00005 0.00005 2.62530 R2 2.62546 -0.00007 0.00000 -0.00011 -0.00011 2.62534 R3 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R4 5.05842 0.00000 0.00000 0.00039 0.00039 5.05881 R5 5.05837 0.00000 0.00000 0.00021 0.00021 5.05858 R6 2.03333 0.00001 0.00000 0.00003 0.00003 2.03336 R7 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R8 5.05837 0.00000 0.00000 0.00022 0.00022 5.05859 R9 3.81778 -0.00001 0.00000 0.00096 0.00096 3.81874 R10 4.64311 -0.00001 0.00000 0.00075 0.00075 4.64385 R11 4.52058 0.00001 0.00000 0.00081 0.00081 4.52139 R12 2.03335 -0.00002 0.00000 -0.00005 -0.00005 2.03330 R13 2.03003 0.00001 0.00000 0.00001 0.00001 2.03004 R14 4.64343 0.00001 0.00000 0.00039 0.00039 4.64382 R15 3.81843 0.00001 0.00000 0.00026 0.00026 3.81869 R16 5.05842 0.00000 0.00000 0.00038 0.00038 5.05880 R17 4.52148 -0.00003 0.00000 -0.00065 -0.00065 4.52083 R18 4.64344 0.00001 0.00000 0.00037 0.00037 4.64381 R19 4.52148 -0.00003 0.00000 -0.00065 -0.00065 4.52083 R20 4.64311 -0.00001 0.00000 0.00074 0.00074 4.64385 R21 4.52058 0.00001 0.00000 0.00082 0.00082 4.52140 R22 2.03335 -0.00002 0.00000 -0.00005 -0.00005 2.03330 R23 2.62546 -0.00007 0.00000 -0.00011 -0.00011 2.62534 R24 2.03003 0.00001 0.00000 0.00001 0.00001 2.03004 R25 2.62525 0.00006 0.00000 0.00005 0.00005 2.62530 R26 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R27 2.03333 0.00001 0.00000 0.00004 0.00004 2.03336 R28 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 A1 2.10315 0.00000 0.00000 0.00005 0.00005 2.10320 A2 2.06287 0.00000 0.00000 -0.00001 -0.00001 2.06286 A3 2.06275 0.00001 0.00000 0.00006 0.00006 2.06280 A4 2.07706 -0.00001 0.00000 0.00004 0.00004 2.07710 A5 2.07469 0.00001 0.00000 0.00012 0.00012 2.07481 A6 1.98642 0.00000 0.00000 0.00010 0.00010 1.98652 A7 2.07706 0.00000 0.00000 0.00008 0.00008 2.07714 A8 2.07475 0.00000 0.00000 0.00004 0.00004 2.07479 A9 1.98655 0.00000 0.00000 0.00004 0.00004 1.98659 A10 2.07706 0.00000 0.00000 0.00008 0.00008 2.07714 A11 1.98655 0.00000 0.00000 0.00004 0.00004 1.98659 A12 2.07475 0.00000 0.00000 0.00004 0.00004 2.07479 A13 2.10315 0.00000 0.00000 0.00006 0.00006 2.10320 A14 2.06275 0.00001 0.00000 0.00006 0.00006 2.06280 A15 2.06287 0.00000 0.00000 -0.00001 -0.00001 2.06286 A16 2.07706 -0.00001 0.00000 0.00004 0.00004 2.07710 A17 2.07469 0.00001 0.00000 0.00012 0.00012 2.07481 A18 1.98642 0.00000 0.00000 0.00010 0.00010 1.98652 D1 3.10268 0.00001 0.00000 0.00013 0.00013 3.10281 D2 -0.62536 0.00002 0.00000 0.00063 0.00063 -0.62473 D3 0.31569 0.00000 0.00000 -0.00020 -0.00020 0.31549 D4 2.87084 0.00001 0.00000 0.00030 0.00030 2.87113 D5 -3.10255 0.00000 0.00000 -0.00016 -0.00016 -3.10271 D6 0.62510 0.00000 0.00000 -0.00045 -0.00045 0.62464 D7 -0.31554 0.00000 0.00000 0.00016 0.00016 -0.31538 D8 -2.87107 0.00001 0.00000 -0.00014 -0.00014 -2.87121 D9 -3.10255 0.00000 0.00000 -0.00016 -0.00016 -3.10271 D10 -0.31554 0.00000 0.00000 0.00016 0.00016 -0.31538 D11 0.62510 0.00000 0.00000 -0.00046 -0.00046 0.62464 D12 -2.87108 0.00001 0.00000 -0.00013 -0.00013 -2.87121 D13 3.10267 0.00001 0.00000 0.00014 0.00014 3.10281 D14 -0.62536 0.00002 0.00000 0.00063 0.00063 -0.62473 D15 0.31569 0.00000 0.00000 -0.00020 -0.00020 0.31549 D16 2.87084 0.00001 0.00000 0.00029 0.00029 2.87113 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000919 0.001800 YES RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-5.260301D-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(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.0758 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,13) 2.6768 -DE/DX = 0.0 ! ! R6 R(2,7) 1.076 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0743 -DE/DX = 0.0 ! ! R8 R(2,11) 2.6768 -DE/DX = 0.0 ! ! R9 R(2,13) 2.0203 -DE/DX = 0.0 ! ! R10 R(2,15) 2.457 -DE/DX = 0.0 ! ! R11 R(2,16) 2.3922 -DE/DX = 0.0 ! ! R12 R(3,4) 1.076 -DE/DX = 0.0 ! ! R13 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R14 R(3,9) 2.4572 -DE/DX = 0.0 ! ! R15 R(3,10) 2.0206 -DE/DX = 0.0 ! ! R16 R(3,11) 2.6768 -DE/DX = 0.0 ! ! R17 R(3,12) 2.3927 -DE/DX = 0.0 ! ! R18 R(4,10) 2.4572 -DE/DX = 0.0 ! ! R19 R(5,10) 2.3927 -DE/DX = 0.0 ! ! R20 R(7,13) 2.457 -DE/DX = 0.0 ! ! R21 R(8,13) 2.3922 -DE/DX = 0.0 ! ! R22 R(9,10) 1.076 -DE/DX = 0.0 ! ! R23 R(10,11) 1.3893 -DE/DX = -0.0001 ! ! R24 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R25 R(11,13) 1.3892 -DE/DX = 0.0001 ! ! R26 R(11,14) 1.0758 -DE/DX = 0.0 ! ! R27 R(13,15) 1.076 -DE/DX = 0.0 ! ! R28 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.5015 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1936 -DE/DX = 0.0 ! ! A3 A(3,1,6) 118.1867 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.0069 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.8711 -DE/DX = 0.0 ! ! A6 A(7,2,8) 113.8135 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.0069 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.8743 -DE/DX = 0.0 ! ! A9 A(4,3,5) 113.8209 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0069 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8209 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8743 -DE/DX = 0.0 ! ! A13 A(10,11,13) 120.5015 -DE/DX = 0.0 ! ! A14 A(10,11,14) 118.1867 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1935 -DE/DX = 0.0 ! ! A16 A(11,13,15) 119.007 -DE/DX = 0.0 ! ! A17 A(11,13,16) 118.8711 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8135 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) 177.7703 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -35.8303 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 18.0875 -DE/DX = 0.0 ! ! D4 D(6,1,2,8) 164.487 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) -177.7632 -DE/DX = 0.0 ! ! D6 D(2,1,3,5) 35.8154 -DE/DX = 0.0 ! ! D7 D(6,1,3,4) -18.0791 -DE/DX = 0.0 ! ! D8 D(6,1,3,5) -164.5005 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) -177.7631 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) -18.0792 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) 35.8155 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) -164.5006 -DE/DX = 0.0 ! ! D13 D(10,11,13,15) 177.77 -DE/DX = 0.0 ! ! D14 D(10,11,13,16) -35.8303 -DE/DX = 0.0 ! ! D15 D(14,11,13,15) 18.0875 -DE/DX = 0.0 ! ! D16 D(14,11,13,16) 164.4871 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014689 0.027191 0.004606 2 6 0 0.031438 0.082500 1.392625 3 6 0 1.201053 0.069656 -0.717184 4 1 0 1.158258 0.061858 -1.792306 5 1 0 2.071125 -0.414585 -0.314084 6 1 0 -0.898587 0.282956 -0.503292 7 1 0 -0.903023 0.084382 1.926042 8 1 0 0.831733 -0.401204 1.921388 9 1 0 2.755325 1.962150 -0.918517 10 6 0 1.820975 1.963913 -0.384881 11 6 0 1.838040 2.018914 1.003257 12 1 0 1.020401 2.447411 -0.913385 13 6 0 0.651942 1.976141 1.725255 14 1 0 2.751528 1.763143 1.510770 15 1 0 0.694979 1.983811 2.800357 16 1 0 -0.218200 2.460595 1.322529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389222 0.000000 3 C 1.389332 2.412356 0.000000 4 H 2.130222 3.378453 1.076002 0.000000 5 H 2.127359 2.705601 1.074246 1.801517 0.000000 6 H 1.075849 2.121234 2.121258 2.437428 3.056395 7 H 2.130114 1.075991 3.378461 4.251530 3.756687 8 H 2.127237 1.074259 2.705581 3.756671 2.556093 9 H 3.479555 4.036585 2.457199 2.631584 2.546043 10 C 2.676800 3.146694 2.020628 2.457204 2.392664 11 C 2.879040 2.676773 2.676803 3.479561 2.776983 12 H 2.776982 3.447975 2.392665 2.546049 3.107121 13 C 2.676776 2.020283 3.146699 4.036591 3.447978 14 H 3.573842 3.199595 3.199321 4.042672 2.921565 15 H 3.479566 2.457026 4.036483 5.000108 4.164832 16 H 2.777160 2.392189 3.448376 4.165426 4.023204 6 7 8 9 10 6 H 0.000000 7 H 2.437441 0.000000 8 H 3.056331 1.801442 0.000000 9 H 4.042669 5.000104 4.165418 0.000000 10 C 3.199321 4.036480 3.448370 1.076002 0.000000 11 C 3.573845 3.479566 2.777155 2.130222 1.389332 12 H 2.921567 4.164831 4.023201 1.801517 1.074246 13 C 3.199600 2.457028 2.392188 3.378452 2.412356 14 H 4.423883 4.043073 2.922092 2.437428 2.121257 15 H 4.043075 2.631705 2.545503 4.251530 3.378461 16 H 2.922099 2.545507 3.106588 3.756672 2.705582 11 12 13 14 15 11 C 0.000000 12 H 2.127359 0.000000 13 C 1.389222 2.705601 0.000000 14 H 1.075849 3.056395 2.121234 0.000000 15 H 2.130114 3.756688 1.075990 2.437441 0.000000 16 H 2.127237 2.556094 1.074258 3.056331 1.801442 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 -1.412480 0.000012 -0.277698 2 6 0 -0.977000 1.206206 0.256522 3 6 0 -0.977114 -1.206150 0.256972 4 1 0 -1.300817 -2.125798 -0.198268 5 1 0 -0.822985 -1.277842 1.317683 6 1 0 -1.804170 -0.000199 -1.279711 7 1 0 -1.300679 2.125732 -0.198954 8 1 0 -0.823109 1.278251 1.317257 9 1 0 1.300720 -2.125853 0.198269 10 6 0 0.977061 -1.206190 -0.256973 11 6 0 1.412481 -0.000048 0.277698 12 1 0 0.822930 -1.277876 -1.317684 13 6 0 0.977054 1.206165 -0.256522 14 1 0 1.804167 -0.000277 1.279712 15 1 0 1.300770 2.125677 0.198957 16 1 0 0.823167 1.278219 -1.317257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906264 4.0336778 2.4716420 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63082 -0.60682 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50792 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47899 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34108 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57309 0.57354 0.88000 0.88843 0.89368 Alpha virt. eigenvalues -- 0.93603 0.97945 0.98263 1.06962 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09166 1.12129 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29574 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34290 1.38374 1.40629 1.41954 1.43378 Alpha virt. eigenvalues -- 1.45972 1.48850 1.61263 1.62737 1.67684 Alpha virt. eigenvalues -- 1.77716 1.95840 2.00062 2.28241 2.30806 Alpha virt. eigenvalues -- 2.75409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303744 0.438399 0.438501 -0.044478 -0.049727 0.407690 2 C 0.438399 5.373200 -0.112853 0.003386 0.000556 -0.042381 3 C 0.438501 -0.112853 5.373033 0.387632 0.397073 -0.042379 4 H -0.044478 0.003386 0.387632 0.471759 -0.024077 -0.002378 5 H -0.049727 0.000556 0.397073 -0.024077 0.474392 0.002274 6 H 0.407690 -0.042381 -0.042379 -0.002378 0.002274 0.468740 7 H -0.044482 0.387645 0.003386 -0.000062 -0.000042 -0.002380 8 H -0.049735 0.397082 0.000552 -0.000042 0.001855 0.002275 9 H 0.001083 0.000187 -0.010548 -0.000292 -0.000561 -0.000016 10 C -0.055795 -0.018452 0.093319 -0.010547 -0.020978 0.000216 11 C -0.052666 -0.055820 -0.055795 0.001083 -0.006384 0.000010 12 H -0.006384 0.000460 -0.020978 -0.000561 0.000957 0.000398 13 C -0.055820 0.093353 -0.018451 0.000187 0.000460 0.000218 14 H 0.000010 0.000218 0.000216 -0.000016 0.000398 0.000004 15 H 0.001084 -0.010557 0.000187 0.000000 -0.000011 -0.000016 16 H -0.006384 -0.021011 0.000460 -0.000011 -0.000005 0.000397 7 8 9 10 11 12 1 C -0.044482 -0.049735 0.001083 -0.055795 -0.052666 -0.006384 2 C 0.387645 0.397082 0.000187 -0.018452 -0.055820 0.000460 3 C 0.003386 0.000552 -0.010548 0.093319 -0.055795 -0.020978 4 H -0.000062 -0.000042 -0.000292 -0.010547 0.001083 -0.000561 5 H -0.000042 0.001855 -0.000561 -0.020978 -0.006384 0.000957 6 H -0.002380 0.002275 -0.000016 0.000216 0.000010 0.000398 7 H 0.471772 -0.024081 0.000000 0.000187 0.001084 -0.000011 8 H -0.024081 0.474420 -0.000011 0.000460 -0.006384 -0.000005 9 H 0.000000 -0.000011 0.471759 0.387632 -0.044478 -0.024077 10 C 0.000187 0.000460 0.387632 5.373033 0.438502 0.397073 11 C 0.001084 -0.006384 -0.044478 0.438502 5.303744 -0.049727 12 H -0.000011 -0.000005 -0.024077 0.397073 -0.049727 0.474392 13 C -0.010557 -0.021011 0.003386 -0.112853 0.438399 0.000556 14 H -0.000016 0.000397 -0.002378 -0.042379 0.407690 0.002274 15 H -0.000292 -0.000564 -0.000062 0.003386 -0.044482 -0.000042 16 H -0.000564 0.000959 -0.000042 0.000552 -0.049735 0.001855 13 14 15 16 1 C -0.055820 0.000010 0.001084 -0.006384 2 C 0.093353 0.000218 -0.010557 -0.021011 3 C -0.018451 0.000216 0.000187 0.000460 4 H 0.000187 -0.000016 0.000000 -0.000011 5 H 0.000460 0.000398 -0.000011 -0.000005 6 H 0.000218 0.000004 -0.000016 0.000397 7 H -0.010557 -0.000016 -0.000292 -0.000564 8 H -0.021011 0.000397 -0.000564 0.000959 9 H 0.003386 -0.002378 -0.000062 -0.000042 10 C -0.112853 -0.042379 0.003386 0.000552 11 C 0.438399 0.407690 -0.044482 -0.049735 12 H 0.000556 0.002274 -0.000042 0.001855 13 C 5.373200 -0.042381 0.387645 0.397082 14 H -0.042381 0.468740 -0.002380 0.002275 15 H 0.387645 -0.002380 0.471771 -0.024081 16 H 0.397082 0.002275 -0.024081 0.474420 Mulliken atomic charges: 1 1 C -0.225039 2 C -0.433412 3 C -0.433356 4 H 0.218418 5 H 0.223819 6 H 0.207328 7 H 0.218413 8 H 0.223831 9 H 0.218418 10 C -0.433356 11 C -0.225040 12 H 0.223819 13 C -0.433412 14 H 0.207328 15 H 0.218413 16 H 0.223831 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017711 2 C 0.008831 3 C 0.008880 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008881 11 C -0.017712 12 H 0.000000 13 C 0.008832 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3754 YY= -35.6420 ZZ= -36.8760 XY= 0.0002 XZ= 2.0239 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4109 YY= 3.3225 ZZ= 2.0884 XY= 0.0002 XZ= 2.0239 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0022 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0011 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6533 YYYY= -308.2231 ZZZZ= -86.4989 XXXY= 0.0014 XXXZ= 13.2304 YYYX= 0.0004 YYYZ= -0.0003 ZZZX= 2.6509 ZZZY= -0.0001 XXYY= -111.4828 XXZZ= -73.4617 YYZZ= -68.8254 XXYZ= -0.0001 YYXZ= 4.0237 ZZXY= 0.0001 N-N= 2.317582276986D+02 E-N=-1.001857129670D+03 KE= 2.312265408116D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 H,1,B5,2,A4,3,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 H,3,B8,1,A7,2,D6,0 C,3,B9,1,A8,2,D7,0 C,10,B10,3,A9,1,D8,0 H,10,B11,3,A10,1,D9,0 C,11,B12,10,A11,3,D10,0 H,11,B13,10,A12,3,D11,0 H,13,B14,11,A13,10,D12,0 H,13,B15,11,A14,10,D13,0 Variables: B1=1.38922208 B2=1.38933167 B3=1.07600194 B4=1.07424586 B5=1.07584859 B6=1.07599053 B7=1.07425855 B8=2.45719926 B9=2.02062824 B10=1.38933169 B11=1.07424592 B12=1.3892222 B13=1.07584858 B14=1.07599019 B15=1.0742585 A1=120.50154862 A2=119.00693933 A3=118.874305 A4=118.19355718 A5=119.00690884 A6=118.87110047 A7=127.31801883 A8=101.84072771 A9=101.84087737 A10=96.45291023 A11=120.50153498 A12=118.18667311 A13=119.00696608 A14=118.87113308 D1=-177.76323191 D2=35.81540792 D3=-159.68275345 D4=177.77030119 D5=-35.83025174 D6=-67.3276958 D7=-68.46942644 D8=54.99591603 D9=-66.35291574 D10=-68.4695224 D11=91.2143782 D12=177.76999889 D13=-35.83032595 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|21-Mar-2011|0||# opt=(ts,modre dundant) freq rhf/3-21g geom=connectivity||Title Card Required||0,1|C, 0.0146893598,0.0271909288,0.0046059174|C,0.0314381311,0.0825001956,1.3 926254977|C,1.2010528861,0.0696560316,-0.7171840659|H,1.158258486,0.06 18583291,-1.7923063912|H,2.0711249287,-0.4145850878,-0.3140843943|H,-0 .8985870307,0.2829560745,-0.5032923135|H,-0.9030234611,0.0843817992,1. 9260424183|H,0.8317326429,-0.4012043421,1.921388247|H,2.7553249462,1.9 621495722,-0.9185165259|C,1.8209748648,1.9639131208,-0.3848810381|C,1. 8380398989,2.0189138325,1.0032566506|H,1.0204014258,2.447410694,-0.913 3851161|C,0.651942301,1.9761410265,1.7252547828|H,2.7515282697,1.76314 26821,1.5107704745|H,0.69497937,1.9838110076,2.800356575|H,-0.21819965 84,2.4605954531,1.322528829||Version=IA32W-G03RevE.01|State=1-A|HF=-23 1.6193224|RMSD=3.685e-009|RMSF=3.412e-005|Thermal=0.|Dipole=0.0000842, -0.0000031,-0.0001551|PG=C01 [X(C6H10)]||@ NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 11:19:18 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=4,18=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=4,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: Chair_opt2-d.chk Charge = 0 Multiplicity = 1 C,0,0.0146893598,0.0271909288,0.0046059174 C,0,0.0314381311,0.0825001956,1.3926254977 C,0,1.2010528861,0.0696560316,-0.7171840659 H,0,1.158258486,0.0618583291,-1.7923063912 H,0,2.0711249287,-0.4145850878,-0.3140843943 H,0,-0.8985870307,0.2829560745,-0.5032923135 H,0,-0.9030234611,0.0843817992,1.9260424183 H,0,0.8317326429,-0.4012043421,1.921388247 H,0,2.7553249462,1.9621495722,-0.9185165259 C,0,1.8209748648,1.9639131208,-0.3848810381 C,0,1.8380398989,2.0189138325,1.0032566506 H,0,1.0204014258,2.447410694,-0.9133851161 C,0,0.651942301,1.9761410265,1.7252547828 H,0,2.7515282697,1.7631426821,1.5107704745 H,0,0.69497937,1.9838110076,2.800356575 H,0,-0.2181996584,2.4605954531,1.322528829 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(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0758 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6768 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.6768 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.076 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.6768 calculate D2E/DX2 analytically ! ! R9 R(2,13) 2.0203 calculate D2E/DX2 analytically ! ! R10 R(2,15) 2.457 calculate D2E/DX2 analytically ! ! R11 R(2,16) 2.3922 calculate D2E/DX2 analytically ! ! R12 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R13 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(3,9) 2.4572 calculate D2E/DX2 analytically ! ! R15 R(3,10) 2.0206 calculate D2E/DX2 analytically ! ! R16 R(3,11) 2.6768 calculate D2E/DX2 analytically ! ! R17 R(3,12) 2.3927 calculate D2E/DX2 analytically ! ! R18 R(4,10) 2.4572 calculate D2E/DX2 analytically ! ! R19 R(5,10) 2.3927 calculate D2E/DX2 analytically ! ! R20 R(7,13) 2.457 calculate D2E/DX2 analytically ! ! R21 R(8,13) 2.3922 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.3893 calculate D2E/DX2 analytically ! ! R24 R(10,12) 1.0742 calculate D2E/DX2 analytically ! ! R25 R(11,13) 1.3892 calculate D2E/DX2 analytically ! ! R26 R(11,14) 1.0758 calculate D2E/DX2 analytically ! ! R27 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R28 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.5015 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1936 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 118.1867 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.0069 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.8711 calculate D2E/DX2 analytically ! ! A6 A(7,2,8) 113.8135 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 119.0069 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.8743 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 113.8209 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 119.0069 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 113.8209 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8743 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 120.5015 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 118.1867 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 118.1935 calculate D2E/DX2 analytically ! ! A16 A(11,13,15) 119.007 calculate D2E/DX2 analytically ! ! A17 A(11,13,16) 118.8711 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 113.8135 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,7) 177.7703 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -35.8303 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) 18.0875 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,8) 164.487 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) -177.7632 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,5) 35.8154 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,4) -18.0791 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,5) -164.5005 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) -177.7631 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) -18.0792 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) 35.8155 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) -164.5006 calculate D2E/DX2 analytically ! ! D13 D(10,11,13,15) 177.77 calculate D2E/DX2 analytically ! ! D14 D(10,11,13,16) -35.8303 calculate D2E/DX2 analytically ! ! D15 D(14,11,13,15) 18.0875 calculate D2E/DX2 analytically ! ! D16 D(14,11,13,16) 164.4871 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014689 0.027191 0.004606 2 6 0 0.031438 0.082500 1.392625 3 6 0 1.201053 0.069656 -0.717184 4 1 0 1.158258 0.061858 -1.792306 5 1 0 2.071125 -0.414585 -0.314084 6 1 0 -0.898587 0.282956 -0.503292 7 1 0 -0.903023 0.084382 1.926042 8 1 0 0.831733 -0.401204 1.921388 9 1 0 2.755325 1.962150 -0.918517 10 6 0 1.820975 1.963913 -0.384881 11 6 0 1.838040 2.018914 1.003257 12 1 0 1.020401 2.447411 -0.913385 13 6 0 0.651942 1.976141 1.725255 14 1 0 2.751528 1.763143 1.510770 15 1 0 0.694979 1.983811 2.800357 16 1 0 -0.218200 2.460595 1.322529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389222 0.000000 3 C 1.389332 2.412356 0.000000 4 H 2.130222 3.378453 1.076002 0.000000 5 H 2.127359 2.705601 1.074246 1.801517 0.000000 6 H 1.075849 2.121234 2.121258 2.437428 3.056395 7 H 2.130114 1.075991 3.378461 4.251530 3.756687 8 H 2.127237 1.074259 2.705581 3.756671 2.556093 9 H 3.479555 4.036585 2.457199 2.631584 2.546043 10 C 2.676800 3.146694 2.020628 2.457204 2.392664 11 C 2.879040 2.676773 2.676803 3.479561 2.776983 12 H 2.776982 3.447975 2.392665 2.546049 3.107121 13 C 2.676776 2.020283 3.146699 4.036591 3.447978 14 H 3.573842 3.199595 3.199321 4.042672 2.921565 15 H 3.479566 2.457026 4.036483 5.000108 4.164832 16 H 2.777160 2.392189 3.448376 4.165426 4.023204 6 7 8 9 10 6 H 0.000000 7 H 2.437441 0.000000 8 H 3.056331 1.801442 0.000000 9 H 4.042669 5.000104 4.165418 0.000000 10 C 3.199321 4.036480 3.448370 1.076002 0.000000 11 C 3.573845 3.479566 2.777155 2.130222 1.389332 12 H 2.921567 4.164831 4.023201 1.801517 1.074246 13 C 3.199600 2.457028 2.392188 3.378452 2.412356 14 H 4.423883 4.043073 2.922092 2.437428 2.121257 15 H 4.043075 2.631705 2.545503 4.251530 3.378461 16 H 2.922099 2.545507 3.106588 3.756672 2.705582 11 12 13 14 15 11 C 0.000000 12 H 2.127359 0.000000 13 C 1.389222 2.705601 0.000000 14 H 1.075849 3.056395 2.121234 0.000000 15 H 2.130114 3.756688 1.075990 2.437441 0.000000 16 H 2.127237 2.556094 1.074258 3.056331 1.801442 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 -1.412480 0.000012 -0.277698 2 6 0 -0.977000 1.206206 0.256522 3 6 0 -0.977114 -1.206150 0.256972 4 1 0 -1.300817 -2.125798 -0.198268 5 1 0 -0.822985 -1.277842 1.317683 6 1 0 -1.804170 -0.000199 -1.279711 7 1 0 -1.300679 2.125732 -0.198954 8 1 0 -0.823109 1.278251 1.317257 9 1 0 1.300720 -2.125853 0.198269 10 6 0 0.977061 -1.206190 -0.256973 11 6 0 1.412481 -0.000048 0.277698 12 1 0 0.822930 -1.277876 -1.317684 13 6 0 0.977054 1.206165 -0.256522 14 1 0 1.804167 -0.000277 1.279712 15 1 0 1.300770 2.125677 0.198957 16 1 0 0.823167 1.278219 -1.317257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906264 4.0336778 2.4716420 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 231.7582276986 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: Chair_opt2-d.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) = -231.619322433 A.U. after 1 cycles Convg = 0.6079D-09 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 27 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.85D-15 Conv= 1.00D-12. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63082 -0.60682 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50792 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47899 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34108 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57309 0.57354 0.88000 0.88843 0.89368 Alpha virt. eigenvalues -- 0.93603 0.97945 0.98263 1.06962 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09166 1.12129 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29574 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34290 1.38374 1.40629 1.41954 1.43378 Alpha virt. eigenvalues -- 1.45972 1.48850 1.61263 1.62737 1.67684 Alpha virt. eigenvalues -- 1.77716 1.95840 2.00062 2.28241 2.30806 Alpha virt. eigenvalues -- 2.75409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303744 0.438399 0.438501 -0.044478 -0.049727 0.407690 2 C 0.438399 5.373200 -0.112853 0.003386 0.000556 -0.042381 3 C 0.438501 -0.112853 5.373033 0.387632 0.397073 -0.042379 4 H -0.044478 0.003386 0.387632 0.471759 -0.024077 -0.002378 5 H -0.049727 0.000556 0.397073 -0.024077 0.474392 0.002274 6 H 0.407690 -0.042381 -0.042379 -0.002378 0.002274 0.468740 7 H -0.044482 0.387645 0.003386 -0.000062 -0.000042 -0.002380 8 H -0.049735 0.397082 0.000552 -0.000042 0.001855 0.002275 9 H 0.001083 0.000187 -0.010548 -0.000292 -0.000561 -0.000016 10 C -0.055795 -0.018452 0.093319 -0.010547 -0.020978 0.000216 11 C -0.052666 -0.055820 -0.055795 0.001083 -0.006384 0.000010 12 H -0.006384 0.000460 -0.020978 -0.000561 0.000957 0.000398 13 C -0.055820 0.093353 -0.018451 0.000187 0.000460 0.000218 14 H 0.000010 0.000218 0.000216 -0.000016 0.000398 0.000004 15 H 0.001084 -0.010557 0.000187 0.000000 -0.000011 -0.000016 16 H -0.006384 -0.021011 0.000460 -0.000011 -0.000005 0.000397 7 8 9 10 11 12 1 C -0.044482 -0.049735 0.001083 -0.055795 -0.052666 -0.006384 2 C 0.387645 0.397082 0.000187 -0.018452 -0.055820 0.000460 3 C 0.003386 0.000552 -0.010548 0.093319 -0.055795 -0.020978 4 H -0.000062 -0.000042 -0.000292 -0.010547 0.001083 -0.000561 5 H -0.000042 0.001855 -0.000561 -0.020978 -0.006384 0.000957 6 H -0.002380 0.002275 -0.000016 0.000216 0.000010 0.000398 7 H 0.471772 -0.024081 0.000000 0.000187 0.001084 -0.000011 8 H -0.024081 0.474420 -0.000011 0.000460 -0.006384 -0.000005 9 H 0.000000 -0.000011 0.471759 0.387632 -0.044478 -0.024077 10 C 0.000187 0.000460 0.387632 5.373033 0.438502 0.397073 11 C 0.001084 -0.006384 -0.044478 0.438502 5.303744 -0.049727 12 H -0.000011 -0.000005 -0.024077 0.397073 -0.049727 0.474392 13 C -0.010557 -0.021011 0.003386 -0.112853 0.438399 0.000556 14 H -0.000016 0.000397 -0.002378 -0.042379 0.407690 0.002274 15 H -0.000292 -0.000564 -0.000062 0.003386 -0.044482 -0.000042 16 H -0.000564 0.000959 -0.000042 0.000552 -0.049735 0.001855 13 14 15 16 1 C -0.055820 0.000010 0.001084 -0.006384 2 C 0.093353 0.000218 -0.010557 -0.021011 3 C -0.018451 0.000216 0.000187 0.000460 4 H 0.000187 -0.000016 0.000000 -0.000011 5 H 0.000460 0.000398 -0.000011 -0.000005 6 H 0.000218 0.000004 -0.000016 0.000397 7 H -0.010557 -0.000016 -0.000292 -0.000564 8 H -0.021011 0.000397 -0.000564 0.000959 9 H 0.003386 -0.002378 -0.000062 -0.000042 10 C -0.112853 -0.042379 0.003386 0.000552 11 C 0.438399 0.407690 -0.044482 -0.049735 12 H 0.000556 0.002274 -0.000042 0.001855 13 C 5.373200 -0.042381 0.387645 0.397082 14 H -0.042381 0.468740 -0.002380 0.002275 15 H 0.387645 -0.002380 0.471771 -0.024081 16 H 0.397082 0.002275 -0.024081 0.474420 Mulliken atomic charges: 1 1 C -0.225039 2 C -0.433412 3 C -0.433356 4 H 0.218418 5 H 0.223819 6 H 0.207328 7 H 0.218413 8 H 0.223831 9 H 0.218418 10 C -0.433356 11 C -0.225040 12 H 0.223819 13 C -0.433412 14 H 0.207328 15 H 0.218413 16 H 0.223831 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017711 2 C 0.008831 3 C 0.008880 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008881 11 C -0.017712 12 H 0.000000 13 C 0.008832 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212516 2 C 0.084240 3 C 0.084249 4 H 0.018035 5 H -0.009728 6 H 0.027450 7 H 0.018001 8 H -0.009734 9 H 0.018035 10 C 0.084249 11 C -0.212517 12 H -0.009728 13 C 0.084243 14 H 0.027450 15 H 0.018001 16 H -0.009733 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185066 2 C 0.092508 3 C 0.092557 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092557 11 C -0.185067 12 H 0.000000 13 C 0.092511 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3754 YY= -35.6420 ZZ= -36.8760 XY= 0.0002 XZ= 2.0239 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4109 YY= 3.3225 ZZ= 2.0884 XY= 0.0002 XZ= 2.0239 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0022 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0011 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6533 YYYY= -308.2231 ZZZZ= -86.4989 XXXY= 0.0014 XXXZ= 13.2304 YYYX= 0.0004 YYYZ= -0.0003 ZZZX= 2.6509 ZZZY= -0.0001 XXYY= -111.4828 XXZZ= -73.4617 YYZZ= -68.8254 XXYZ= -0.0001 YYXZ= 4.0237 ZZXY= 0.0001 N-N= 2.317582276986D+02 E-N=-1.001857129725D+03 KE= 2.312265408339D+02 Exact polarizability: 64.161 0.000 70.940 5.801 0.000 49.767 Approx polarizability: 63.868 0.000 69.190 7.397 0.000 45.880 Full mass-weighted force constant matrix: Low frequencies --- -817.8664 0.0006 0.0006 0.0009 1.1428 3.1319 Low frequencies --- 3.7947 209.5803 395.9825 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0487549 2.5579148 0.4526864 Diagonal vibrational hyperpolarizability: -0.0001955 -0.0001073 -0.0000967 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 -- -817.8664 209.5803 395.9825 Red. masses -- 9.8877 2.2190 6.7663 Frc consts -- 3.8968 0.0574 0.6251 IR Inten -- 5.8599 1.5767 0.0000 Raman Activ -- 0.0000 0.0000 16.9172 Depolar (P) -- 0.4233 0.4927 0.3842 Depolar (U) -- 0.5948 0.6601 0.5552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 3 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 5 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 7 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 8 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 9 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 10 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 11 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 12 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 13 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.2072 422.0322 497.0855 Red. masses -- 4.3762 1.9980 1.8039 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3594 0.0000 Raman Activ -- 17.2175 0.0001 3.8814 Depolar (P) -- 0.7500 0.7500 0.5422 Depolar (U) -- 0.8571 0.8571 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 9 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 10 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 11 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 12 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 13 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.0640 574.7642 876.1833 Red. masses -- 1.5775 2.6367 1.6031 Frc consts -- 0.2592 0.5132 0.7251 IR Inten -- 1.2929 0.0000 171.8524 Raman Activ -- 0.0000 36.2162 0.0000 Depolar (P) -- 0.7496 0.7495 0.7435 Depolar (U) -- 0.8569 0.8568 0.8529 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -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 -0.36 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 -0.33 0.00 0.18 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 9 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 10 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 11 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 12 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 13 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 10 11 12 A A A Frequencies -- 876.6539 905.2625 909.6380 Red. masses -- 1.3913 1.1816 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0000 30.2101 0.0000 Raman Activ -- 9.7492 0.0000 0.7400 Depolar (P) -- 0.7222 0.1765 0.7500 Depolar (U) -- 0.8387 0.3000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 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 0.25 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 -0.31 0.02 0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 8 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 9 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.25 10 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 11 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 12 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 13 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 14 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 0.31 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 16 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.1438 1087.1552 1097.1156 Red. masses -- 1.2973 1.9470 1.2732 Frc consts -- 0.7939 1.3558 0.9029 IR Inten -- 3.4848 0.0000 38.4001 Raman Activ -- 0.0000 36.4335 0.0000 Depolar (P) -- 0.1048 0.1281 0.7500 Depolar (U) -- 0.1898 0.2272 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 2 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 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 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 8 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.24 0.08 0.05 9 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 10 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 11 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 12 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 13 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 14 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 15 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 16 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.24 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.4354 1135.3367 1137.3116 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7605 1.2932 0.7820 IR Inten -- 0.0001 4.3007 2.7752 Raman Activ -- 3.5591 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.0956 Depolar (U) -- 0.8571 0.8571 0.1745 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 3 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 4 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -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 0.26 0.16 0.10 0.31 0.27 0.09 -0.24 -0.12 -0.06 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 9 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 10 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 11 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 12 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 13 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 14 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 15 1 0.26 -0.16 0.10 0.31 -0.27 0.10 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.9486 1221.9733 1247.3734 Red. masses -- 1.2572 1.1710 1.2331 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9893 12.6194 7.7143 Depolar (P) -- 0.6649 0.0864 0.7500 Depolar (U) -- 0.7987 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 3 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 4 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 5 1 -0.16 0.01 0.01 0.43 0.03 -0.12 0.33 -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 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 8 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 9 1 0.40 0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 10 6 -0.03 0.06 0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 11 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 12 1 0.16 0.01 -0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 13 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 14 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 0.40 -0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 16 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.1557 1367.8472 1391.5461 Red. masses -- 1.3423 1.4595 1.8719 Frc consts -- 1.2698 1.6090 2.1356 IR Inten -- 6.1895 2.9447 0.0000 Raman Activ -- 0.0002 0.0003 23.8841 Depolar (P) -- 0.7500 0.1846 0.2108 Depolar (U) -- 0.8571 0.3117 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 3 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 -0.40 0.08 0.06 0.20 -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 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 10 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 11 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 12 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 13 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8700 1414.4090 1575.2138 Red. masses -- 1.3661 1.9607 1.4007 Frc consts -- 1.6045 2.3110 2.0478 IR Inten -- 0.0016 1.1709 4.9097 Raman Activ -- 26.0756 0.0373 0.0000 Depolar (P) -- 0.7500 0.7500 0.5692 Depolar (U) -- 0.8571 0.8571 0.7254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 3 6 0.03 -0.05 0.05 -0.04 0.02 -0.07 -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 -0.21 0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 6 1 0.00 0.62 -0.01 0.03 0.03 0.17 0.00 -0.50 0.00 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.18 -0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 9 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 10 6 0.03 0.05 0.05 -0.04 -0.02 -0.07 0.02 -0.01 0.02 11 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 12 1 0.08 0.21 0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 13 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 14 1 0.00 -0.62 -0.01 0.03 -0.03 0.17 0.00 -0.50 0.00 15 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.18 -0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9612 1677.7121 1679.4553 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8906 2.3747 2.0326 IR Inten -- 0.0000 0.1985 11.5234 Raman Activ -- 18.3128 0.0071 0.0000 Depolar (P) -- 0.7500 0.7457 0.7499 Depolar (U) -- 0.8571 0.8543 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 6 0.00 0.00 -0.02 0.01 -0.07 -0.02 -0.01 -0.06 -0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.30 0.07 -0.15 0.32 5 1 0.08 0.26 0.02 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 0.07 0.19 0.29 -0.01 0.08 0.28 0.07 0.15 0.32 8 1 -0.08 0.26 -0.02 -0.10 0.33 -0.03 -0.07 0.33 -0.05 9 1 -0.07 -0.19 -0.29 -0.01 0.08 0.30 0.07 0.15 0.32 10 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 11 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 12 1 0.08 -0.26 0.02 -0.11 0.35 -0.03 -0.07 0.33 -0.05 13 6 0.00 0.00 -0.02 -0.01 -0.07 0.02 -0.01 0.06 -0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.28 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.33 0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7079 1731.9651 3299.1512 Red. masses -- 1.2186 2.5161 1.0604 Frc consts -- 2.0281 4.4469 6.8002 IR Inten -- 0.0001 0.0000 19.0264 Raman Activ -- 18.7488 3.3253 0.0341 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 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 2 6 0.01 0.06 0.03 -0.02 -0.12 -0.03 0.00 0.03 0.01 3 6 0.01 -0.05 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 4 1 -0.06 0.15 -0.32 -0.03 0.02 -0.22 0.11 0.33 0.17 5 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.05 0.01 -0.26 6 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 7 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.31 0.16 8 1 0.08 -0.33 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 9 1 0.06 0.15 0.32 -0.03 -0.02 -0.22 0.11 -0.33 0.17 10 6 -0.01 -0.05 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 11 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 12 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.26 13 6 -0.01 0.06 -0.03 -0.02 0.12 -0.03 0.00 -0.03 0.01 14 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 15 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.31 0.16 16 1 -0.08 -0.33 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 34 35 36 A A A Frequencies -- 3299.6179 3303.9604 3305.9795 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7923 6.8389 6.8070 IR Inten -- 0.0139 0.0015 42.1445 Raman Activ -- 48.6167 149.4945 0.0058 Depolar (P) -- 0.7500 0.2669 0.1960 Depolar (U) -- 0.8571 0.4214 0.3278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 -0.11 -0.31 -0.16 -0.10 -0.30 -0.15 0.11 0.31 0.16 5 1 0.05 -0.01 0.31 0.04 -0.01 0.23 -0.05 0.01 -0.33 6 1 0.00 0.00 -0.01 0.14 0.00 0.36 0.00 0.00 0.00 7 1 0.11 -0.33 0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 8 1 -0.05 -0.01 -0.33 0.04 0.01 0.23 0.06 0.02 0.34 9 1 -0.11 0.31 -0.16 0.10 -0.30 0.15 -0.11 0.31 -0.16 10 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 11 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 12 1 0.05 0.01 0.31 -0.04 -0.01 -0.23 0.05 0.01 0.33 13 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 14 1 0.00 0.00 -0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.11 0.33 0.17 0.10 0.29 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.33 -0.04 0.01 -0.23 -0.06 0.02 -0.34 37 38 39 A A A Frequencies -- 3316.8737 3319.4428 3372.4087 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0509 7.0353 7.4689 IR Inten -- 26.5399 0.0000 6.2587 Raman Activ -- 0.0001 319.5999 0.0062 Depolar (P) -- 0.7489 0.1420 0.4766 Depolar (U) -- 0.8564 0.2487 0.6456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 5 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.36 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 9 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 10 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 11 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 12 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 16 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.0465 3378.3952 3382.9224 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4935 7.4884 7.4991 IR Inten -- 0.0001 0.0024 43.3072 Raman Activ -- 124.8979 93.2660 0.0042 Depolar (P) -- 0.6429 0.7500 0.7499 Depolar (U) -- 0.7827 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 4 1 0.10 0.29 0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.37 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.09 -0.28 0.14 -0.10 0.28 -0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.35 -0.06 -0.03 -0.38 -0.06 -0.03 -0.36 9 1 -0.10 0.29 -0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 10 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 11 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 12 1 -0.06 -0.03 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.37 13 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.09 -0.28 -0.14 -0.10 -0.28 -0.13 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.34 -0.06 0.03 -0.38 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 393.13615 447.41828 730.17905 X 0.99990 0.00001 0.01381 Y -0.00001 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 0.19359 0.11862 Rotational constants (GHZ): 4.59063 4.03368 2.47164 1 imaginary frequencies ignored. Zero-point vibrational energy 400706.5 (Joules/Mol) 95.77114 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.54 569.73 603.14 607.21 715.19 (Kelvin) 759.77 826.96 1260.63 1261.31 1302.47 1308.76 1466.32 1564.17 1578.50 1593.35 1633.49 1636.34 1676.10 1758.14 1794.69 1823.15 1968.02 2002.12 2031.36 2035.02 2266.38 2310.62 2413.85 2416.36 2418.16 2491.91 4746.74 4747.41 4753.66 4756.56 4772.24 4775.93 4852.14 4860.25 4860.75 4867.26 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.779 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814878D-57 -57.088908 -131.452068 Total V=0 0.129344D+14 13.111746 30.190912 Vib (Bot) 0.217323D-69 -69.662894 -160.404742 Vib (Bot) 1 0.947845D+00 -0.023263 -0.053564 Vib (Bot) 2 0.451431D+00 -0.345408 -0.795332 Vib (Bot) 3 0.419114D+00 -0.377668 -0.869612 Vib (Bot) 4 0.415410D+00 -0.381523 -0.878489 Vib (Bot) 5 0.331488D+00 -0.479532 -1.104164 Vib (Bot) 6 0.303405D+00 -0.517977 -1.192687 Vib (Bot) 7 0.266510D+00 -0.574286 -1.322344 Vib (V=0) 0.344953D+01 0.537760 1.238237 Vib (V=0) 1 0.157164D+01 0.196353 0.452119 Vib (V=0) 2 0.117364D+01 0.069535 0.160110 Vib (V=0) 3 0.115242D+01 0.061612 0.141867 Vib (V=0) 4 0.115005D+01 0.060717 0.139806 Vib (V=0) 5 0.109990D+01 0.041355 0.095222 Vib (V=0) 6 0.108485D+01 0.035371 0.081446 Vib (V=0) 7 0.106659D+01 0.027999 0.064469 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128289D+06 5.108189 11.762041 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058884 0.000014843 -0.000102564 2 6 0.000016668 -0.000021527 0.000069602 3 6 -0.000082741 0.000012629 0.000018384 4 1 -0.000000319 -0.000006299 0.000007881 5 1 0.000004457 0.000022774 0.000002551 6 1 -0.000003238 -0.000000163 0.000001732 7 1 -0.000004203 0.000003697 -0.000000340 8 1 -0.000001317 0.000011772 -0.000003562 9 1 -0.000006403 0.000006699 0.000004412 10 6 0.000028461 -0.000011973 0.000079622 11 6 0.000055596 -0.000016315 -0.000104225 12 1 -0.000004614 -0.000022824 -0.000002205 13 6 -0.000067726 0.000021696 0.000022083 14 1 0.000000278 0.000000271 0.000003696 15 1 0.000002584 -0.000003486 0.000003632 16 1 0.000003632 -0.000011795 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104225 RMS 0.000034123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070569 RMS 0.000019142 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 --- -0.04841 0.00939 0.02126 0.02215 0.02483 Eigenvalues --- 0.02547 0.02790 0.03090 0.03478 0.03558 Eigenvalues --- 0.03603 0.04163 0.04282 0.05319 0.05571 Eigenvalues --- 0.05787 0.09010 0.11843 0.12654 0.12953 Eigenvalues --- 0.13117 0.13340 0.13378 0.14249 0.16030 Eigenvalues --- 0.16295 0.19634 0.22273 0.33087 0.35779 Eigenvalues --- 0.35831 0.36333 0.36994 0.37553 0.38947 Eigenvalues --- 0.39165 0.40120 0.40346 0.40414 0.48476 Eigenvalues --- 0.52609 0.539021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14434 -0.14439 0.00000 0.11891 -0.11900 R6 R7 R8 R9 R10 1 0.01583 0.01310 -0.11900 -0.37941 -0.19104 R11 R12 R13 R14 R15 1 -0.09077 -0.01582 -0.01311 0.19100 0.37944 R16 R17 R18 R19 R20 1 0.11891 0.09094 0.19101 0.09094 -0.19104 R21 R22 R23 R24 R25 1 -0.09077 -0.01582 -0.14439 -0.01311 0.14434 R26 R27 R28 A1 A2 1 0.00000 0.01583 0.01310 0.00001 -0.01906 A3 A4 A5 A6 A7 1 0.01906 -0.06736 -0.06741 -0.02277 0.06731 A8 A9 A10 A11 A12 1 0.06739 0.02275 0.06731 0.02275 0.06739 A13 A14 A15 A16 A17 1 0.00001 0.01906 -0.01906 -0.06735 -0.06741 A18 D1 D2 D3 D4 1 -0.02277 0.15835 -0.13760 0.15456 -0.14139 D5 D6 D7 D8 D9 1 0.15839 -0.13761 0.15461 -0.14138 0.15839 D10 D11 D12 D13 D14 1 0.15461 -0.13761 -0.14138 0.15835 -0.13760 D15 D16 1 0.15456 -0.14139 Angle between quadratic step and forces= 65.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027214 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62525 0.00006 0.00000 0.00009 0.00009 2.62534 R2 2.62546 -0.00007 0.00000 -0.00012 -0.00012 2.62534 R3 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R4 5.05842 0.00000 0.00000 -0.00008 -0.00008 5.05834 R5 5.05837 0.00000 0.00000 -0.00003 -0.00003 5.05834 R6 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R7 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R8 5.05837 0.00000 0.00000 -0.00003 -0.00003 5.05834 R9 3.81778 -0.00001 0.00000 0.00028 0.00028 3.81806 R10 4.64311 -0.00001 0.00000 0.00020 0.00020 4.64331 R11 4.52058 0.00001 0.00000 0.00012 0.00012 4.52070 R12 2.03335 -0.00002 0.00000 -0.00002 -0.00002 2.03333 R13 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R14 4.64343 0.00001 0.00000 -0.00012 -0.00012 4.64331 R15 3.81843 0.00001 0.00000 -0.00037 -0.00037 3.81806 R16 5.05842 0.00000 0.00000 -0.00008 -0.00008 5.05834 R17 4.52148 -0.00003 0.00000 -0.00078 -0.00078 4.52070 R18 4.64344 0.00001 0.00000 -0.00013 -0.00013 4.64331 R19 4.52148 -0.00003 0.00000 -0.00078 -0.00078 4.52070 R20 4.64311 -0.00001 0.00000 0.00020 0.00020 4.64331 R21 4.52058 0.00001 0.00000 0.00012 0.00012 4.52070 R22 2.03335 -0.00002 0.00000 -0.00002 -0.00002 2.03333 R23 2.62546 -0.00007 0.00000 -0.00012 -0.00012 2.62534 R24 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R25 2.62525 0.00006 0.00000 0.00009 0.00009 2.62534 R26 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R27 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R28 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 A1 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A2 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A3 2.06275 0.00001 0.00000 0.00008 0.00008 2.06283 A4 2.07706 -0.00001 0.00000 0.00001 0.00001 2.07707 A5 2.07469 0.00001 0.00000 0.00005 0.00005 2.07474 A6 1.98642 0.00000 0.00000 0.00009 0.00009 1.98651 A7 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A8 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A9 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A10 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A11 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A12 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A13 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A14 2.06275 0.00001 0.00000 0.00008 0.00008 2.06283 A15 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A16 2.07706 -0.00001 0.00000 0.00001 0.00001 2.07707 A17 2.07469 0.00001 0.00000 0.00005 0.00005 2.07474 A18 1.98642 0.00000 0.00000 0.00009 0.00009 1.98651 D1 3.10268 0.00001 0.00000 0.00001 0.00001 3.10268 D2 -0.62536 0.00002 0.00000 0.00032 0.00032 -0.62503 D3 0.31569 0.00000 0.00000 -0.00012 -0.00012 0.31556 D4 2.87084 0.00001 0.00000 0.00020 0.00020 2.87103 D5 -3.10255 0.00000 0.00000 -0.00013 -0.00013 -3.10268 D6 0.62510 0.00000 0.00000 -0.00007 -0.00007 0.62503 D7 -0.31554 0.00000 0.00000 -0.00002 -0.00002 -0.31556 D8 -2.87107 0.00001 0.00000 0.00004 0.00004 -2.87103 D9 -3.10255 0.00000 0.00000 -0.00013 -0.00013 -3.10268 D10 -0.31554 0.00000 0.00000 -0.00002 -0.00002 -0.31556 D11 0.62510 0.00000 0.00000 -0.00007 -0.00007 0.62503 D12 -2.87108 0.00001 0.00000 0.00004 0.00004 -2.87103 D13 3.10267 0.00001 0.00000 0.00001 0.00001 3.10268 D14 -0.62536 0.00002 0.00000 0.00033 0.00033 -0.62503 D15 0.31569 0.00000 0.00000 -0.00012 -0.00012 0.31556 D16 2.87084 0.00001 0.00000 0.00019 0.00019 2.87103 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000608 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-4.492515D-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(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.0758 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,13) 2.6768 -DE/DX = 0.0 ! ! R6 R(2,7) 1.076 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0743 -DE/DX = 0.0 ! ! R8 R(2,11) 2.6768 -DE/DX = 0.0 ! ! R9 R(2,13) 2.0203 -DE/DX = 0.0 ! ! R10 R(2,15) 2.457 -DE/DX = 0.0 ! ! R11 R(2,16) 2.3922 -DE/DX = 0.0 ! ! R12 R(3,4) 1.076 -DE/DX = 0.0 ! ! R13 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R14 R(3,9) 2.4572 -DE/DX = 0.0 ! ! R15 R(3,10) 2.0206 -DE/DX = 0.0 ! ! R16 R(3,11) 2.6768 -DE/DX = 0.0 ! ! R17 R(3,12) 2.3927 -DE/DX = 0.0 ! ! R18 R(4,10) 2.4572 -DE/DX = 0.0 ! ! R19 R(5,10) 2.3927 -DE/DX = 0.0 ! ! R20 R(7,13) 2.457 -DE/DX = 0.0 ! ! R21 R(8,13) 2.3922 -DE/DX = 0.0 ! ! R22 R(9,10) 1.076 -DE/DX = 0.0 ! ! R23 R(10,11) 1.3893 -DE/DX = -0.0001 ! ! R24 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R25 R(11,13) 1.3892 -DE/DX = 0.0001 ! ! R26 R(11,14) 1.0758 -DE/DX = 0.0 ! ! R27 R(13,15) 1.076 -DE/DX = 0.0 ! ! R28 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.5015 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1936 -DE/DX = 0.0 ! ! A3 A(3,1,6) 118.1867 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.0069 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.8711 -DE/DX = 0.0 ! ! A6 A(7,2,8) 113.8135 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.0069 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.8743 -DE/DX = 0.0 ! ! A9 A(4,3,5) 113.8209 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0069 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8209 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8743 -DE/DX = 0.0 ! ! A13 A(10,11,13) 120.5015 -DE/DX = 0.0 ! ! A14 A(10,11,14) 118.1867 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1935 -DE/DX = 0.0 ! ! A16 A(11,13,15) 119.007 -DE/DX = 0.0 ! ! A17 A(11,13,16) 118.8711 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8135 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) 177.7703 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -35.8303 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 18.0875 -DE/DX = 0.0 ! ! D4 D(6,1,2,8) 164.487 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) -177.7632 -DE/DX = 0.0 ! ! D6 D(2,1,3,5) 35.8154 -DE/DX = 0.0 ! ! D7 D(6,1,3,4) -18.0791 -DE/DX = 0.0 ! ! D8 D(6,1,3,5) -164.5005 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) -177.7631 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) -18.0792 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) 35.8155 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) -164.5006 -DE/DX = 0.0 ! ! D13 D(10,11,13,15) 177.77 -DE/DX = 0.0 ! ! D14 D(10,11,13,16) -35.8303 -DE/DX = 0.0 ! ! D15 D(14,11,13,15) 18.0875 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 11:19:35 2011.