Entering Link 1 = C:\G03W\l1.exe PID= 1936. 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 18-Feb-2009 ****************************************** %chk=chair_ts_derivative %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------------- # opt=(ts,modredundant) freq hf/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=9,16=1,25=1,30=1/1,2,3; 4//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=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Chair TS Derivative ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 5 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 C 3 B8 1 A7 6 D6 0 H 9 B9 3 A8 1 D7 0 C 9 B10 3 A9 1 D8 0 C 9 B11 3 A10 1 D9 0 H 11 B12 9 A11 3 D10 0 H 11 B13 9 A12 3 D11 0 H 12 B14 9 A13 3 D12 0 H 12 B15 9 A14 3 D13 0 Variables: B1 1.07599 B2 1.38128 B3 1.07424 B4 1.07288 B5 1.38128 B6 1.07425 B7 1.07288 B8 2.78659 B9 1.07599 B10 1.38129 B11 1.38128 B12 1.07425 B13 1.07288 B14 1.07424 B15 1.07288 A1 118.10278 A2 120.03637 A3 119.76685 A4 121.96676 A5 120.03895 A6 119.76741 A7 82.51725 A8 108.74194 A9 51.11061 A10 97.48724 A11 120.03875 A12 119.76811 A13 120.03681 A14 119.767 D1 14.4096 D2 167.66811 D3 -28.02189 D4 -178.71433 D5 28.02339 D6 48.35817 D7 -123.11833 D8 125.44902 D9 -0.00411 D10 106.53975 D11 -100.19618 D12 -130.35542 D13 76.38508 The following ModRedundant input section has been read: B 6 12 2.2000 F B 3 11 D B 6 12 D B 3 11 2.2000 F Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3813 estimate D2E/DX2 ! ! R3 R(1,6) 1.3813 estimate D2E/DX2 ! ! R4 R(1,11) 2.7866 estimate D2E/DX2 ! ! R5 R(1,12) 2.7867 estimate D2E/DX2 ! ! R6 R(1,14) 2.8445 estimate D2E/DX2 ! ! R7 R(1,16) 2.8446 estimate D2E/DX2 ! ! R8 R(3,4) 1.0742 estimate D2E/DX2 ! ! R9 R(3,5) 1.0729 estimate D2E/DX2 ! ! R10 R(3,9) 2.7866 estimate D2E/DX2 ! ! R11 R(3,11) 2.2 Frozen ! ! R12 R(3,13) 2.5974 estimate D2E/DX2 ! ! R13 R(3,14) 2.5128 estimate D2E/DX2 ! ! R14 R(4,11) 2.5974 estimate D2E/DX2 ! ! R15 R(5,9) 2.8445 estimate D2E/DX2 ! ! R16 R(5,11) 2.5127 estimate D2E/DX2 ! ! R17 R(6,7) 1.0742 estimate D2E/DX2 ! ! R18 R(6,8) 1.0729 estimate D2E/DX2 ! ! R19 R(6,9) 2.7866 estimate D2E/DX2 ! ! R20 R(6,12) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5975 estimate D2E/DX2 ! ! R22 R(6,16) 2.5127 estimate D2E/DX2 ! ! R23 R(7,12) 2.5974 estimate D2E/DX2 ! ! R24 R(8,9) 2.8445 estimate D2E/DX2 ! ! R25 R(8,12) 2.5127 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3813 estimate D2E/DX2 ! ! R28 R(9,12) 1.3813 estimate D2E/DX2 ! ! R29 R(11,13) 1.0742 estimate D2E/DX2 ! ! R30 R(11,14) 1.0729 estimate D2E/DX2 ! ! R31 R(12,15) 1.0742 estimate D2E/DX2 ! ! R32 R(12,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1028 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1034 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.9668 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0364 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7669 estimate D2E/DX2 ! ! A6 A(4,3,5) 114.9987 estimate D2E/DX2 ! ! A7 A(1,6,7) 120.039 estimate D2E/DX2 ! ! A8 A(1,6,8) 119.7674 estimate D2E/DX2 ! ! A9 A(7,6,8) 114.9972 estimate D2E/DX2 ! ! A10 A(10,9,11) 118.1031 estimate D2E/DX2 ! ! A11 A(10,9,12) 118.1033 estimate D2E/DX2 ! ! A12 A(11,9,12) 121.9674 estimate D2E/DX2 ! ! A13 A(9,11,13) 120.0388 estimate D2E/DX2 ! ! A14 A(9,11,14) 119.7681 estimate D2E/DX2 ! ! A15 A(13,11,14) 114.9975 estimate D2E/DX2 ! ! A16 A(9,12,15) 120.0368 estimate D2E/DX2 ! ! A17 A(9,12,16) 119.767 estimate D2E/DX2 ! ! A18 A(15,12,16) 114.9985 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.4096 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.6681 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 178.7196 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -28.0219 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -14.4044 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -167.6667 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -178.7143 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 28.0234 estimate D2E/DX2 ! ! D9 D(10,9,11,13) 14.4057 estimate D2E/DX2 ! ! D10 D(10,9,11,14) 167.6698 estimate D2E/DX2 ! ! D11 D(12,9,11,13) 178.719 estimate D2E/DX2 ! ! D12 D(12,9,11,14) -28.0169 estimate D2E/DX2 ! ! D13 D(10,9,12,15) -14.4066 estimate D2E/DX2 ! ! D14 D(10,9,12,16) -167.6661 estimate D2E/DX2 ! ! D15 D(11,9,12,15) -178.7198 estimate D2E/DX2 ! ! D16 D(11,9,12,16) 28.0207 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 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 1 0 0.000000 0.000000 1.075987 3 6 0 1.218436 0.000000 -0.650660 4 1 0 2.117043 -0.231427 -0.109419 5 1 0 1.259714 -0.198905 -1.704132 6 6 0 -1.176490 0.316896 -0.650671 7 1 0 -2.104384 0.327245 -0.109460 8 1 0 -1.268087 0.135552 -1.704141 9 6 0 0.328789 2.484262 -1.546245 10 1 0 0.328905 2.484202 -2.622232 11 6 0 1.505237 2.167448 -0.895431 12 6 0 -0.889705 2.484316 -0.895708 13 1 0 2.433189 2.157130 -1.436546 14 1 0 1.596713 2.348801 0.158044 15 1 0 -1.788264 2.715677 -1.437052 16 1 0 -0.931090 2.683313 0.157742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.381283 2.113267 0.000000 4 H 2.132464 2.437338 1.074242 0.000000 5 H 2.128499 3.058677 1.072879 1.810850 0.000000 6 C 1.381277 2.113268 2.415801 3.382451 2.703871 7 H 2.132488 2.437378 3.382472 4.258235 3.759916 8 H 2.128501 3.058681 2.703884 3.759909 2.549831 9 C 2.944577 3.627087 2.786593 3.554896 2.844457 10 H 3.627056 4.467243 3.293876 4.109295 2.984690 11 C 2.786640 3.293943 2.200000 2.597446 2.512748 12 C 2.786700 3.294083 3.267435 4.127232 3.531745 13 H 3.554896 4.109311 2.597393 2.750712 2.645666 14 H 2.844528 2.984791 2.512760 2.645725 3.173653 15 H 3.554984 4.109520 4.127173 5.069463 4.225670 16 H 2.844641 2.985008 3.531875 4.225896 4.071041 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.072882 1.810841 0.000000 9 C 2.786645 3.554912 2.844536 0.000000 10 H 3.294007 4.109426 2.984867 1.075987 0.000000 11 C 3.267432 4.127161 3.531846 1.381289 2.113275 12 C 2.200000 2.597419 2.512654 1.381277 2.113267 13 H 4.127208 5.069439 4.225853 2.132498 2.437384 14 H 3.531758 4.225679 4.071030 2.128516 3.058694 15 H 2.597463 2.750825 2.645556 2.132461 2.437342 16 H 2.512704 2.645576 3.173525 2.128494 3.058674 11 12 13 14 15 11 C 0.000000 12 C 2.415813 0.000000 13 H 1.074247 3.382482 0.000000 14 H 1.072879 2.703892 1.810842 0.000000 15 H 3.382463 1.074239 4.258244 3.759920 0.000000 16 H 2.703882 1.072878 3.759920 2.549840 1.810846 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 1.440391 0.000024 -0.304886 2 1 0 1.803529 -0.000028 -1.317743 3 6 0 1.070368 -1.207857 0.253728 4 1 0 1.358057 -2.129080 -0.218055 5 1 0 0.895350 -1.274812 1.310116 6 6 0 1.070319 1.207944 0.253596 7 1 0 1.357875 2.129155 -0.218298 8 1 0 0.895319 1.275019 1.309982 9 6 0 -1.440353 -0.000065 0.304906 10 1 0 -1.803449 -0.000136 1.317778 11 6 0 -1.070304 -1.207932 -0.253736 12 6 0 -1.070415 1.207881 -0.253608 13 1 0 -1.357864 -2.129197 0.218054 14 1 0 -0.895296 -1.274886 -1.310125 15 1 0 -1.358083 2.129047 0.218293 16 1 0 -0.895477 1.274953 -1.310001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621469 3.6638711 2.3302217 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 227.7260193168 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) = -231.615185335 A.U. after 11 cycles Convg = 0.3333D-08 -V/T = 2.0022 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 -- -11.17052 -11.16986 -11.16961 -11.16936 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08959 -1.03948 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74722 -0.65314 -0.63692 -0.60335 Alpha occ. eigenvalues -- -0.57886 -0.52961 -0.51244 -0.50423 -0.49624 Alpha occ. eigenvalues -- -0.47971 -0.30273 -0.30057 Alpha virt. eigenvalues -- 0.15807 0.16895 0.28180 0.28802 0.31317 Alpha virt. eigenvalues -- 0.31969 0.32721 0.32984 0.37700 0.38176 Alpha virt. eigenvalues -- 0.38745 0.38750 0.41749 0.53954 0.53997 Alpha virt. eigenvalues -- 0.58239 0.58630 0.87535 0.88085 0.88573 Alpha virt. eigenvalues -- 0.93206 0.98206 0.99650 1.06222 1.07159 Alpha virt. eigenvalues -- 1.07225 1.08352 1.11644 1.13236 1.18320 Alpha virt. eigenvalues -- 1.24302 1.30018 1.30329 1.31634 1.33881 Alpha virt. eigenvalues -- 1.34741 1.38112 1.40395 1.41095 1.43300 Alpha virt. eigenvalues -- 1.46204 1.51051 1.60781 1.64799 1.65632 Alpha virt. eigenvalues -- 1.75792 1.86357 1.97262 2.23379 2.26202 Alpha virt. eigenvalues -- 2.66247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272777 0.405893 0.441297 -0.046108 -0.051671 0.441307 2 H 0.405893 0.464207 -0.040897 -0.002140 0.002195 -0.040896 3 C 0.441297 -0.040897 5.304150 0.389710 0.397109 -0.106062 4 H -0.046108 -0.002140 0.389710 0.470950 -0.023622 0.003066 5 H -0.051671 0.002195 0.397109 -0.023622 0.469710 0.000587 6 C 0.441307 -0.040896 -0.106062 0.003066 0.000587 5.304150 7 H -0.046105 -0.002139 0.003066 -0.000058 -0.000016 0.389710 8 H -0.051671 0.002195 0.000586 -0.000016 0.001813 0.397111 9 C -0.038459 0.000026 -0.036298 0.000512 -0.003744 -0.036294 10 H 0.000026 0.000003 0.000131 -0.000007 0.000266 0.000132 11 C -0.036294 0.000131 0.096414 -0.006582 -0.011851 -0.016864 12 C -0.036289 0.000132 -0.016863 0.000124 0.000322 0.096398 13 H 0.000512 -0.000007 -0.006582 -0.000047 -0.000245 0.000124 14 H -0.003742 0.000266 -0.011849 -0.000245 0.000523 0.000322 15 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006581 16 H -0.003742 0.000265 0.000322 -0.000005 0.000002 -0.011850 7 8 9 10 11 12 1 C -0.046105 -0.051671 -0.038459 0.000026 -0.036294 -0.036289 2 H -0.002139 0.002195 0.000026 0.000003 0.000131 0.000132 3 C 0.003066 0.000586 -0.036298 0.000131 0.096414 -0.016863 4 H -0.000058 -0.000016 0.000512 -0.000007 -0.006582 0.000124 5 H -0.000016 0.001813 -0.003744 0.000266 -0.011851 0.000322 6 C 0.389710 0.397111 -0.036294 0.000132 -0.016864 0.096398 7 H 0.470951 -0.023624 0.000512 -0.000007 0.000124 -0.006581 8 H -0.023624 0.469713 -0.003744 0.000266 0.000322 -0.011853 9 C 0.000512 -0.003744 5.272780 0.405892 0.441301 0.441303 10 H -0.000007 0.000266 0.405892 0.464203 -0.040896 -0.040896 11 C 0.000124 0.000322 0.441301 -0.040896 5.304145 -0.106058 12 C -0.006581 -0.011853 0.441303 -0.040896 -0.106058 5.304153 13 H 0.000000 -0.000005 -0.046104 -0.002139 0.389708 0.003066 14 H -0.000005 0.000002 -0.051668 0.002195 0.397109 0.000587 15 H -0.000047 -0.000246 -0.046109 -0.002140 0.003066 0.389711 16 H -0.000246 0.000523 -0.051671 0.002195 0.000586 0.397111 13 14 15 16 1 C 0.000512 -0.003742 0.000512 -0.003742 2 H -0.000007 0.000266 -0.000007 0.000265 3 C -0.006582 -0.011849 0.000124 0.000322 4 H -0.000047 -0.000245 0.000000 -0.000005 5 H -0.000245 0.000523 -0.000005 0.000002 6 C 0.000124 0.000322 -0.006581 -0.011850 7 H 0.000000 -0.000005 -0.000047 -0.000246 8 H -0.000005 0.000002 -0.000246 0.000523 9 C -0.046104 -0.051668 -0.046109 -0.051671 10 H -0.002139 0.002195 -0.002140 0.002195 11 C 0.389708 0.397109 0.003066 0.000586 12 C 0.003066 0.000587 0.389711 0.397111 13 H 0.470948 -0.023623 -0.000058 -0.000016 14 H -0.023623 0.469706 -0.000016 0.001813 15 H -0.000058 -0.000016 0.470952 -0.023622 16 H -0.000016 0.001813 -0.023622 0.469706 Mulliken atomic charges: 1 1 C -0.248243 2 H 0.210773 3 C -0.414358 4 H 0.214468 5 H 0.218626 6 C -0.414361 7 H 0.214466 8 H 0.218626 9 C -0.248236 10 H 0.210775 11 C -0.414361 12 C -0.414367 13 H 0.214471 14 H 0.218627 15 H 0.214466 16 H 0.218628 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037470 2 H 0.000000 3 C 0.018736 4 H 0.000000 5 H 0.000000 6 C 0.018732 7 H 0.000000 8 H 0.000000 9 C -0.037461 10 H 0.000000 11 C 0.018736 12 C 0.018727 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 594.6275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9768 YY= -35.6217 ZZ= -36.6080 XY= -0.0005 XZ= -1.9048 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2413 YY= 3.1138 ZZ= 2.1275 XY= -0.0005 XZ= -1.9048 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0005 ZZZ= 0.0000 XYY= -0.0002 XXY= -0.0005 XXZ= -0.0004 XZZ= -0.0003 YZZ= 0.0002 YYZ= -0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9038 YYYY= -307.7257 ZZZZ= -87.0900 XXXY= -0.0039 XXXZ= -13.5635 YYYX= -0.0011 YYYZ= -0.0005 ZZZX= -2.5943 ZZZY= -0.0001 XXYY= -116.4102 XXZZ= -78.7474 YYZZ= -68.7562 XXYZ= -0.0001 YYXZ= -4.1279 ZZXY= -0.0003 N-N= 2.277260193168D+02 E-N=-9.937253242727D+02 KE= 2.311165228154D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001617 0.000028599 0.000010659 2 1 -0.000000779 -0.000003667 0.000000904 3 6 0.001496783 0.011116494 -0.001231150 4 1 0.000008787 -0.000004679 0.000005529 5 1 0.000003214 0.000009169 -0.000024931 6 6 0.001438665 0.011123695 -0.001244758 7 1 -0.000004976 -0.000005670 0.000007537 8 1 0.000000939 0.000006063 -0.000022574 9 6 0.000005408 -0.000018055 -0.000005120 10 1 0.000000919 0.000003073 -0.000000759 11 6 -0.001447704 -0.011134193 0.001227691 12 6 -0.001491640 -0.011115155 0.001240317 13 1 0.000003405 0.000006252 -0.000007097 14 1 -0.000002285 -0.000007655 0.000025378 15 1 -0.000010076 0.000003410 -0.000007078 16 1 -0.000002276 -0.000007680 0.000025454 ------------------------------------------------------------------- Cartesian Forces: Max 0.011134193 RMS 0.003258247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003367329 RMS 0.001074947 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018711 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000055 0.000083 0.000017 2 1 0 0.000051 0.000029 1.076004 3 6 0 1.218541 -0.000020 -0.650674 4 1 0 2.117112 -0.231532 -0.109474 5 1 0 1.259823 -0.198905 -1.704162 6 6 0 -1.176567 0.317307 -0.650729 7 1 0 -2.104540 0.327298 -0.109284 8 1 0 -1.268183 0.135571 -1.704290 9 6 0 0.328820 2.484168 -1.546261 10 1 0 0.328947 2.484160 -2.622249 11 6 0 1.505343 2.167439 -0.895417 12 6 0 -0.889886 2.483940 -0.895649 13 1 0 2.433283 2.157212 -1.436491 14 1 0 1.596818 2.348773 0.158074 15 1 0 -1.788427 2.715667 -1.437228 16 1 0 -0.931187 2.683320 0.157891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.381342 2.113323 0.000000 4 H 2.132502 2.437401 1.074210 0.000000 5 H 2.128576 3.058745 1.072891 1.810811 0.000000 6 C 1.381499 2.113457 2.416038 3.382677 2.704107 7 H 2.132682 2.437482 3.382766 4.258478 3.760247 8 H 2.128719 3.058893 2.704124 3.760110 2.550037 9 C 2.944442 3.627025 2.786551 3.554908 2.844394 10 H 3.626994 4.467231 3.293878 4.109325 2.984670 11 C 2.786598 3.293944 2.200007 2.597504 2.512754 12 C 2.786352 3.293815 3.267343 4.127214 3.531657 13 H 3.554907 4.109341 2.597452 2.750824 2.645741 14 H 2.844465 2.984771 2.512767 2.645801 3.173666 15 H 3.555100 4.109706 4.127406 5.069729 4.225851 16 H 2.844626 2.984993 3.532056 4.226106 4.071239 6 7 8 9 10 6 C 0.000000 7 H 1.074428 0.000000 8 H 1.073039 1.811159 0.000000 9 C 2.786298 3.555029 2.844521 0.000000 10 H 3.293739 4.109611 2.984852 1.075987 0.000000 11 C 3.267339 4.127394 3.532026 1.381348 2.113331 12 C 2.199197 2.597087 2.512338 1.381499 2.113457 13 H 4.127190 5.069704 4.226062 2.132537 2.437447 14 H 3.531669 4.225860 4.071228 2.128594 3.058762 15 H 2.597130 2.750940 2.645538 2.132655 2.437446 16 H 2.512388 2.645558 3.173690 2.128712 3.058885 11 12 13 14 15 11 C 0.000000 12 C 2.416050 0.000000 13 H 1.074215 3.382708 0.000000 14 H 1.072891 2.704127 1.810803 0.000000 15 H 3.382756 1.074422 4.258487 3.760251 0.000000 16 H 2.704121 1.073036 3.760120 2.550046 1.811164 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 1.440327 -0.000015 -0.304861 2 1 0 1.803566 -0.000071 -1.317682 3 6 0 1.070356 -1.207960 0.253796 4 1 0 1.358138 -2.129158 -0.217905 5 1 0 0.895263 -1.274916 1.310183 6 6 0 1.069913 1.208078 0.253569 7 1 0 1.357916 2.129320 -0.218407 8 1 0 0.895198 1.275121 1.310165 9 6 0 -1.440289 -0.000105 0.304881 10 1 0 -1.803486 -0.000179 1.317717 11 6 0 -1.070292 -1.208034 -0.253804 12 6 0 -1.070009 1.208015 -0.253581 13 1 0 -1.357945 -2.129275 0.217904 14 1 0 -0.895208 -1.274991 -1.310193 15 1 0 -1.358123 2.129212 0.218403 16 1 0 -0.895356 1.275055 -1.310183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614069 3.6645246 2.3303165 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 227.7212674907 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) = -231.615202237 A.U. after 8 cycles Convg = 0.9918D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068273 0.000028980 -0.000092756 2 1 -0.000002632 -0.000000433 -0.000002093 3 6 0.001317832 0.011022973 -0.001172856 4 1 0.000028034 0.000000955 0.000025204 5 1 -0.000001065 0.000026428 -0.000016641 6 6 0.001432471 0.011148430 -0.001250087 7 1 0.000102375 0.000000606 -0.000075332 8 1 -0.000003798 0.000021251 0.000094134 9 6 0.000069675 -0.000035744 0.000098290 10 1 -0.000001710 0.000000432 0.000002236 11 6 -0.001596157 -0.010997356 0.001169377 12 6 -0.001504078 -0.011137419 0.001245662 13 1 0.000020527 -0.000004197 -0.000026768 14 1 -0.000010906 -0.000023207 0.000017088 15 1 0.000091945 -0.000030574 0.000075809 16 1 -0.000010786 -0.000021125 -0.000091265 ------------------------------------------------------------------- Cartesian Forces: Max 0.011148430 RMS 0.003244602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003327182 RMS 0.001059921 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.01888 0.01621 0.01711 0.01739 0.01855 Eigenvalues --- 0.02062 0.02074 0.02169 0.02216 0.02342 Eigenvalues --- 0.02402 0.02402 0.02551 0.02566 0.02609 Eigenvalues --- 0.10579 0.12538 0.13775 0.14440 0.15077 Eigenvalues --- 0.15129 0.15258 0.15324 0.15672 0.15702 Eigenvalues --- 0.15997 0.18734 0.32780 0.33009 0.33020 Eigenvalues --- 0.33565 0.33760 0.33964 0.35821 0.36127 Eigenvalues --- 0.36484 0.36487 0.41638 0.43839 0.45357 Eigenvalues --- 0.461591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00260 0.07219 -0.07731 0.00809 0.22817 R6 R7 R8 R9 R10 1 0.07000 0.02136 -0.00327 -0.00351 0.00810 R11 R12 R13 R14 R15 1 0.00000 0.00179 0.10155 0.00180 0.07002 R16 R17 R18 R19 R20 1 0.10155 -0.00415 0.00075 0.22814 0.50433 R21 R22 R23 R24 R25 1 0.30234 0.19194 0.30231 0.02133 0.19192 R26 R27 R28 R29 R30 1 0.00260 0.07219 -0.07731 -0.00327 -0.00351 R31 R32 A1 A2 A3 1 -0.00415 0.00074 -0.01557 0.00022 0.03850 A4 A5 A6 A7 A8 1 -0.00015 -0.01081 -0.00704 0.06429 0.05430 A9 A10 A11 A12 A13 1 0.02431 -0.01557 0.00022 0.03850 -0.00015 A14 A15 A16 A17 A18 1 -0.01081 -0.00704 0.06429 0.05431 0.02432 D1 D2 D3 D4 D5 1 0.02392 -0.02148 0.12091 0.07551 0.20275 D6 D7 D8 D9 D10 1 -0.14937 0.10813 -0.24400 0.02392 -0.02149 D11 D12 D13 D14 D15 1 0.12092 0.07551 0.20274 -0.14936 0.10812 D16 1 -0.24399 RFO step: Lambda0=1.582008819D-03 Lambda=-8.77575100D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02108561 RMS(Int)= 0.00055558 Iteration 2 RMS(Cart)= 0.00048466 RMS(Int)= 0.00040675 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00040675 Iteration 1 RMS(Cart)= 0.00000495 RMS(Int)= 0.00001351 Iteration 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.00001487 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00001714 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00001914 Iteration 5 RMS(Cart)= 0.00000116 RMS(Int)= 0.00002068 Iteration 6 RMS(Cart)= 0.00000081 RMS(Int)= 0.00002181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00072 0.00072 2.03404 R2 2.61025 0.00122 0.00000 0.02059 0.02059 2.63084 R3 2.61023 0.00122 0.00000 -0.01931 -0.01925 2.59098 R4 5.26599 -0.00165 0.00000 -0.00950 -0.00948 5.25651 R5 5.26610 -0.00165 0.00000 0.05772 0.05742 5.32352 R6 5.37538 -0.00032 0.00000 0.01937 0.01944 5.39482 R7 5.37559 -0.00032 0.00000 0.00339 0.00356 5.37915 R8 2.03002 0.00064 0.00000 -0.00114 -0.00109 2.02894 R9 2.02745 0.00074 0.00000 -0.00058 -0.00055 2.02690 R10 5.26590 -0.00165 0.00000 -0.00942 -0.00940 5.25650 R11 4.15740 -0.00337 0.00000 0.00000 0.00002 4.15741 R12 4.90836 -0.00115 0.00000 0.01069 0.01059 4.91895 R13 4.74843 -0.00132 0.00000 0.05013 0.05002 4.79845 R14 4.90846 -0.00115 0.00000 0.01058 0.01048 4.91894 R15 5.37524 -0.00032 0.00000 0.01945 0.01952 5.39476 R16 4.74841 -0.00132 0.00000 0.05011 0.05000 4.79840 R17 2.03003 0.00064 0.00000 0.00089 0.00079 2.03082 R18 2.02745 0.00074 0.00000 0.00191 0.00191 2.02937 R19 5.26600 -0.00165 0.00000 0.05781 0.05751 5.32351 R20 4.15740 -0.00337 0.00000 0.13250 0.13237 4.28977 R21 4.90849 -0.00115 0.00000 0.09468 0.09486 5.00335 R22 4.74832 -0.00131 0.00000 0.04355 0.04346 4.79178 R23 4.90841 -0.00115 0.00000 0.09480 0.09498 5.00339 R24 5.37539 -0.00032 0.00000 0.00353 0.00370 5.37910 R25 4.74823 -0.00131 0.00000 0.04360 0.04352 4.79174 R26 2.03332 0.00000 0.00000 0.00072 0.00072 2.03404 R27 2.61026 0.00121 0.00000 0.02057 0.02057 2.63083 R28 2.61024 0.00122 0.00000 -0.01932 -0.01926 2.59098 R29 2.03003 0.00064 0.00000 -0.00116 -0.00110 2.02893 R30 2.02745 0.00074 0.00000 -0.00058 -0.00054 2.02690 R31 2.03002 0.00065 0.00000 0.00090 0.00081 2.03083 R32 2.02745 0.00074 0.00000 0.00192 0.00192 2.02937 A1 2.06128 -0.00003 0.00000 -0.00375 -0.00389 2.05739 A2 2.06129 -0.00003 0.00000 0.00054 0.00042 2.06172 A3 2.12872 -0.00004 0.00000 0.01190 0.01153 2.14025 A4 2.09503 -0.00053 0.00000 -0.00156 -0.00167 2.09336 A5 2.09033 -0.00036 0.00000 -0.00435 -0.00449 2.08583 A6 2.00711 0.00004 0.00000 -0.00435 -0.00443 2.00267 A7 2.09507 -0.00054 0.00000 0.01512 0.01399 2.10907 A8 2.09034 -0.00036 0.00000 0.01376 0.01243 2.10277 A9 2.00708 0.00004 0.00000 0.00750 0.00621 2.01330 A10 2.06129 -0.00003 0.00000 -0.00376 -0.00390 2.05738 A11 2.06129 -0.00003 0.00000 0.00054 0.00042 2.06171 A12 2.12873 -0.00004 0.00000 0.01189 0.01153 2.14026 A13 2.09507 -0.00054 0.00000 -0.00160 -0.00172 2.09335 A14 2.09035 -0.00036 0.00000 -0.00437 -0.00452 2.08583 A15 2.00708 0.00004 0.00000 -0.00434 -0.00442 2.00267 A16 2.09504 -0.00054 0.00000 0.01515 0.01403 2.10906 A17 2.09033 -0.00036 0.00000 0.01377 0.01244 2.10277 A18 2.00710 0.00004 0.00000 0.00749 0.00620 2.01330 D1 0.25149 0.00103 0.00000 0.00936 0.00943 0.26092 D2 2.92636 -0.00104 0.00000 -0.01660 -0.01659 2.90977 D3 3.11925 0.00061 0.00000 0.04586 0.04590 -3.11804 D4 -0.48907 -0.00146 0.00000 0.01990 0.01987 -0.46920 D5 -0.25140 -0.00103 0.00000 0.05354 0.05389 -0.19751 D6 -2.92634 0.00104 0.00000 -0.03645 -0.03669 -2.96303 D7 -3.11915 -0.00061 0.00000 0.01768 0.01798 -3.10117 D8 0.48910 0.00146 0.00000 -0.07231 -0.07260 0.41650 D9 0.25143 0.00103 0.00000 0.00946 0.00953 0.26096 D10 2.92639 -0.00104 0.00000 -0.01664 -0.01663 2.90976 D11 3.11924 0.00061 0.00000 0.04588 0.04592 -3.11803 D12 -0.48899 -0.00146 0.00000 0.01979 0.01976 -0.46922 D13 -0.25144 -0.00103 0.00000 0.05359 0.05394 -0.19750 D14 -2.92632 0.00104 0.00000 -0.03647 -0.03671 -2.96303 D15 -3.11925 -0.00061 0.00000 0.01781 0.01811 -3.10114 D16 0.48905 0.00146 0.00000 -0.07225 -0.07254 0.41651 Item Value Threshold Converged? Maximum Force 0.003431 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.063095 0.001800 NO RMS Displacement 0.021186 0.001200 NO Predicted change in Energy= 8.026202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000150 0.004175 -0.001398 2 1 0 0.012044 0.002231 1.074904 3 6 0 1.223450 -0.002306 -0.665978 4 1 0 2.121897 -0.248859 -0.132344 5 1 0 1.252683 -0.215130 -1.716835 6 6 0 -1.183481 0.284204 -0.634235 7 1 0 -2.107044 0.317471 -0.085755 8 1 0 -1.282735 0.137931 -1.693482 9 6 0 0.327881 2.480229 -1.544835 10 1 0 0.339998 2.478970 -2.621136 11 6 0 1.510682 2.168333 -0.880116 12 6 0 -0.887924 2.517705 -0.912147 13 1 0 2.442393 2.172726 -1.413643 14 1 0 1.594146 2.366274 0.170743 15 1 0 -1.788289 2.725755 -1.460753 16 1 0 -0.945849 2.684799 0.147087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076370 0.000000 3 C 1.392182 2.120895 0.000000 4 H 2.140790 2.443763 1.073667 0.000000 5 H 2.135335 3.062718 1.072590 1.807562 0.000000 6 C 1.371088 2.104744 2.424131 3.385495 2.712242 7 H 2.132026 2.436604 3.395748 4.266948 3.772513 8 H 2.127635 3.059220 2.712267 3.765405 2.559989 9 C 2.936060 3.619843 2.781621 3.558307 2.854786 10 H 3.619825 4.461222 3.280223 4.100036 2.984784 11 C 2.781624 3.280247 2.200008 2.602991 2.539205 12 C 2.817086 3.329553 3.296810 4.161849 3.563441 13 H 3.558314 4.100063 2.602997 2.758354 2.684994 14 H 2.854815 2.984838 2.539230 2.685014 3.216084 15 H 3.568645 4.133804 4.140598 5.089455 4.238148 16 H 2.846525 2.995760 3.547882 4.253880 4.088684 6 7 8 9 10 6 C 0.000000 7 H 1.074665 0.000000 8 H 1.073895 1.815628 0.000000 9 C 2.817079 3.568654 2.846495 0.000000 10 H 3.329529 4.133793 2.995708 1.076369 0.000000 11 C 3.296804 4.140609 3.547855 1.392175 2.120884 12 C 2.270047 2.647679 2.535681 1.371087 2.104741 13 H 4.161845 5.089462 4.253854 2.140778 2.443744 14 H 3.563456 4.238182 4.088678 2.135327 3.062707 15 H 2.647658 2.791425 2.646994 2.132024 2.436595 16 H 2.535703 2.647042 3.160336 2.127637 3.059220 11 12 13 14 15 11 C 0.000000 12 C 2.424129 0.000000 13 H 1.073664 3.385486 0.000000 14 H 1.072590 2.712242 1.807557 0.000000 15 H 3.395743 1.074667 4.266934 3.772515 0.000000 16 H 2.712274 1.073896 3.765405 2.559998 1.815636 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 1.434248 -0.000855 0.313136 2 1 0 1.792069 0.011256 1.328217 3 6 0 1.068192 1.212683 -0.262622 4 1 0 1.364790 2.135742 0.198630 5 1 0 0.914558 1.269519 -1.322630 6 6 0 1.108690 -1.211031 -0.243074 7 1 0 1.374045 -2.130943 0.245037 8 1 0 0.905939 -1.290302 -1.294672 9 6 0 -1.434242 -0.000858 -0.313133 10 1 0 -1.792040 0.011254 -1.328222 11 6 0 -1.068196 1.212677 0.262621 12 6 0 -1.108689 -1.211035 0.243076 13 1 0 -1.364807 2.135727 -0.198632 14 1 0 -0.914590 1.269517 1.322633 15 1 0 -1.374019 -2.130944 -0.245060 16 1 0 -0.905961 -1.290314 1.294679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5317857 3.6171815 2.3067587 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 226.9462657250 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) = -231.614035579 A.U. after 13 cycles Convg = 0.4004D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003723393 -0.003646190 0.000224606 2 1 0.000285198 0.000345301 -0.000249278 3 6 0.002232622 0.022855738 -0.001385901 4 1 -0.000049860 -0.000260228 0.000706974 5 1 -0.000316052 -0.000050189 -0.000555444 6 6 0.003480687 0.004983896 -0.001103796 7 1 0.000966480 -0.000205035 0.000060923 8 1 0.000262007 -0.000313717 0.001336812 9 6 -0.002651013 0.004488538 -0.000228649 10 1 0.000185023 -0.000407065 0.000248583 11 6 -0.003785396 -0.022646789 0.001389962 12 6 0.002061789 -0.005717609 0.001103961 13 1 0.000021904 0.000262924 -0.000707974 14 1 -0.000292311 0.000128921 0.000556136 15 1 0.000987973 -0.000052312 -0.000058925 16 1 0.000334340 0.000233817 -0.001337993 ------------------------------------------------------------------- Cartesian Forces: Max 0.022855738 RMS 0.004994911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006499173 RMS 0.001739103 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.01508 0.01624 0.01718 0.01738 0.01856 Eigenvalues --- 0.02061 0.02067 0.02155 0.02240 0.02338 Eigenvalues --- 0.02382 0.02393 0.02468 0.02624 0.02733 Eigenvalues --- 0.10875 0.12440 0.13807 0.14516 0.15170 Eigenvalues --- 0.15221 0.15246 0.15458 0.15747 0.15773 Eigenvalues --- 0.16034 0.18873 0.32811 0.32909 0.33068 Eigenvalues --- 0.33602 0.33878 0.34032 0.35848 0.36254 Eigenvalues --- 0.36484 0.36492 0.41945 0.43984 0.45295 Eigenvalues --- 0.462581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00054 0.06558 -0.10162 0.08784 0.26656 R6 R7 R8 R9 R10 1 0.11913 0.01929 -0.00203 0.00462 0.08787 R11 R12 R13 R14 R15 1 0.00000 0.04838 0.05512 0.04838 0.11922 R16 R17 R18 R19 R20 1 0.05519 -0.00829 -0.00790 0.26657 0.50173 R21 R22 R23 R24 R25 1 0.32413 0.18315 0.32406 0.01935 0.18320 R26 R27 R28 R29 R30 1 0.00054 0.06562 -0.10161 -0.00201 0.00463 R31 R32 A1 A2 A3 1 -0.00831 -0.00791 -0.01157 0.01380 0.00774 A4 A5 A6 A7 A8 1 -0.01379 -0.02547 0.00048 0.03702 0.04005 A9 A10 A11 A12 A13 1 0.02226 -0.01155 0.01380 0.00773 -0.01378 A14 A15 A16 A17 A18 1 -0.02546 0.00048 0.03702 0.04005 0.02224 D1 D2 D3 D4 D5 1 0.05595 -0.03197 0.10659 0.01867 0.16899 D6 D7 D8 D9 D10 1 -0.14512 0.12150 -0.19261 0.05590 -0.03197 D11 D12 D13 D14 D15 1 0.10657 0.01870 0.16898 -0.14510 0.12146 D16 1 -0.19263 RFO step: Lambda0=1.756004505D-04 Lambda=-4.92015252D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01965023 RMS(Int)= 0.00020726 Iteration 2 RMS(Cart)= 0.00019670 RMS(Int)= 0.00007937 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007937 Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000533 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000587 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03404 -0.00025 0.00000 -0.00057 -0.00057 2.03348 R2 2.63084 0.00069 0.00000 0.00412 0.00415 2.63499 R3 2.59098 -0.00266 0.00000 -0.01644 -0.01649 2.57449 R4 5.25651 -0.00170 0.00000 0.04746 0.04728 5.30379 R5 5.32352 -0.00065 0.00000 0.04473 0.04478 5.36830 R6 5.39482 -0.00029 0.00000 0.04035 0.04048 5.43530 R7 5.37915 -0.00137 0.00000 0.00253 0.00261 5.38176 R8 2.02894 0.00162 0.00000 0.00017 0.00015 2.02909 R9 2.02690 0.00218 0.00000 0.00280 0.00282 2.02972 R10 5.25650 -0.00170 0.00000 0.04747 0.04729 5.30380 R11 4.15741 -0.00650 0.00000 0.00000 0.00000 4.15741 R12 4.91895 -0.00226 0.00000 0.03020 0.03023 4.94918 R13 4.79845 -0.00308 0.00000 -0.01853 -0.01864 4.77981 R14 4.91894 -0.00226 0.00000 0.03019 0.03022 4.94916 R15 5.39476 -0.00029 0.00000 0.04041 0.04054 5.43531 R16 4.79840 -0.00308 0.00000 -0.01848 -0.01858 4.77982 R17 2.03082 -0.00091 0.00000 -0.00182 -0.00180 2.02902 R18 2.02937 -0.00087 0.00000 -0.00327 -0.00327 2.02610 R19 5.32351 -0.00065 0.00000 0.04475 0.04481 5.36832 R20 4.28977 -0.00046 0.00000 0.04492 0.04489 4.33465 R21 5.00335 0.00019 0.00000 0.04269 0.04266 5.04601 R22 4.79178 -0.00030 0.00000 0.01222 0.01218 4.80397 R23 5.00339 0.00019 0.00000 0.04267 0.04264 5.04602 R24 5.37910 -0.00137 0.00000 0.00260 0.00268 5.38178 R25 4.79174 -0.00030 0.00000 0.01227 0.01223 4.80397 R26 2.03404 -0.00025 0.00000 -0.00056 -0.00056 2.03348 R27 2.63083 0.00070 0.00000 0.00414 0.00416 2.63499 R28 2.59098 -0.00266 0.00000 -0.01644 -0.01649 2.57449 R29 2.02893 0.00162 0.00000 0.00018 0.00016 2.02909 R30 2.02690 0.00218 0.00000 0.00281 0.00282 2.02973 R31 2.03083 -0.00091 0.00000 -0.00183 -0.00181 2.02902 R32 2.02937 -0.00087 0.00000 -0.00328 -0.00328 2.02610 A1 2.05739 0.00039 0.00000 -0.00017 -0.00017 2.05722 A2 2.06172 0.00102 0.00000 0.00512 0.00511 2.06683 A3 2.14025 -0.00178 0.00000 -0.00864 -0.00878 2.13147 A4 2.09336 -0.00170 0.00000 -0.00692 -0.00704 2.08632 A5 2.08583 -0.00110 0.00000 -0.00791 -0.00814 2.07769 A6 2.00267 0.00077 0.00000 0.00109 0.00094 2.00361 A7 2.10907 -0.00093 0.00000 -0.00312 -0.00311 2.10595 A8 2.10277 0.00022 0.00000 0.00128 0.00125 2.10401 A9 2.01330 0.00016 0.00000 0.00385 0.00387 2.01717 A10 2.05738 0.00040 0.00000 -0.00016 -0.00016 2.05722 A11 2.06171 0.00102 0.00000 0.00512 0.00511 2.06682 A12 2.14026 -0.00178 0.00000 -0.00864 -0.00878 2.13148 A13 2.09335 -0.00170 0.00000 -0.00691 -0.00703 2.08632 A14 2.08583 -0.00110 0.00000 -0.00790 -0.00814 2.07769 A15 2.00267 0.00077 0.00000 0.00109 0.00094 2.00361 A16 2.10906 -0.00093 0.00000 -0.00311 -0.00311 2.10596 A17 2.10277 0.00022 0.00000 0.00128 0.00125 2.10401 A18 2.01330 0.00016 0.00000 0.00385 0.00387 2.01717 D1 0.26092 0.00266 0.00000 0.02059 0.02051 0.28143 D2 2.90977 -0.00176 0.00000 -0.01029 -0.01026 2.89951 D3 -3.11804 0.00100 0.00000 0.00326 0.00324 -3.11481 D4 -0.46920 -0.00341 0.00000 -0.02763 -0.02753 -0.49673 D5 -0.19751 -0.00081 0.00000 -0.00351 -0.00354 -0.20105 D6 -2.96303 0.00088 0.00000 -0.01062 -0.01065 -2.97368 D7 -3.10117 0.00094 0.00000 0.01455 0.01452 -3.08665 D8 0.41650 0.00263 0.00000 0.00745 0.00741 0.42391 D9 0.26096 0.00265 0.00000 0.02057 0.02048 0.28144 D10 2.90976 -0.00176 0.00000 -0.01029 -0.01026 2.89950 D11 -3.11803 0.00100 0.00000 0.00324 0.00322 -3.11481 D12 -0.46922 -0.00341 0.00000 -0.02762 -0.02752 -0.49674 D13 -0.19750 -0.00081 0.00000 -0.00352 -0.00354 -0.20104 D14 -2.96303 0.00088 0.00000 -0.01061 -0.01064 -2.97367 D15 -3.10114 0.00094 0.00000 0.01454 0.01451 -3.08664 D16 0.41651 0.00263 0.00000 0.00744 0.00740 0.42392 Item Value Threshold Converged? Maximum Force 0.003130 0.000450 NO RMS Force 0.000964 0.000300 NO Maximum Displacement 0.052527 0.001800 NO RMS Displacement 0.019756 0.001200 NO Predicted change in Energy=-1.595596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009306 -0.014520 0.008011 2 1 0 -0.004401 -0.022082 1.084044 3 6 0 1.220310 -0.000120 -0.649346 4 1 0 2.112297 -0.256328 -0.109298 5 1 0 1.252092 -0.217563 -1.700708 6 6 0 -1.176902 0.271403 -0.633079 7 1 0 -2.104546 0.302598 -0.093300 8 1 0 -1.262729 0.139670 -1.693652 9 6 0 0.323612 2.500751 -1.554250 10 1 0 0.330443 2.506766 -2.630283 11 6 0 1.507090 2.167042 -0.896748 12 6 0 -0.878246 2.528347 -0.913308 13 1 0 2.435081 2.182436 -1.436686 14 1 0 1.594211 2.368748 0.154623 15 1 0 -1.782013 2.739476 -1.453200 16 1 0 -0.926989 2.677884 0.147257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076071 0.000000 3 C 1.394375 2.122508 0.000000 4 H 2.138559 2.441178 1.073748 0.000000 5 H 2.133559 3.061345 1.074083 1.809431 0.000000 6 C 1.362361 2.099858 2.412596 3.372192 2.697951 7 H 2.121523 2.429437 3.384597 4.253754 3.757839 8 H 2.119079 3.053710 2.697332 3.749372 2.540077 9 C 2.979610 3.665088 2.806648 3.590092 2.876240 10 H 3.665093 4.505931 3.316693 4.143073 3.022502 11 C 2.806645 3.316686 2.200009 2.618983 2.529371 12 C 2.840784 3.355251 3.296477 4.164636 3.563477 13 H 3.590097 4.143073 2.618993 2.795303 2.688712 14 H 2.876235 3.022491 2.529368 2.688697 3.201298 15 H 3.586379 4.150146 4.143128 5.093777 4.243953 16 H 2.847906 3.003091 3.523801 4.232337 4.067799 6 7 8 9 10 6 C 0.000000 7 H 1.073712 0.000000 8 H 1.072163 1.815578 0.000000 9 C 2.840790 3.586392 2.847914 0.000000 10 H 3.355258 4.150158 3.003102 1.076071 0.000000 11 C 3.296480 4.143139 3.523803 1.394378 2.122511 12 C 2.293800 2.670241 2.542153 1.362362 2.099856 13 H 4.164644 5.093790 4.232343 2.138562 2.441181 14 H 3.563481 4.243966 4.067803 2.133564 3.061350 15 H 2.670232 2.809222 2.662041 2.121523 2.429433 16 H 2.542151 2.662047 3.153442 2.119081 3.053709 11 12 13 14 15 11 C 0.000000 12 C 2.412601 0.000000 13 H 1.073750 3.372197 0.000000 14 H 1.074085 2.697961 1.809431 0.000000 15 H 3.384600 1.073710 4.253757 3.757848 0.000000 16 H 2.697341 1.072163 3.749381 2.540092 1.815577 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 1.457989 -0.007310 0.306238 2 1 0 1.828231 -0.001386 1.316592 3 6 0 1.070478 1.209750 -0.253122 4 1 0 1.381955 2.127673 0.208760 5 1 0 0.913973 1.269716 -1.314048 6 6 0 1.118660 -1.202365 -0.252983 7 1 0 1.386593 -2.126050 0.224379 8 1 0 0.893598 -1.270236 -1.299059 9 6 0 -1.457994 -0.007329 -0.306234 10 1 0 -1.828241 -0.001415 -1.316587 11 6 0 -1.070493 1.209740 0.253119 12 6 0 -1.118642 -1.202380 0.252983 13 1 0 -1.381990 2.127658 -0.208763 14 1 0 -0.913985 1.269715 1.314046 15 1 0 -1.386553 -2.126068 -0.224383 16 1 0 -0.893575 -1.270251 1.299058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5762931 3.5540416 2.2879955 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 226.6977709488 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) = -231.613976750 A.U. after 11 cycles Convg = 0.5894D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198572 0.001596783 0.001677504 2 1 0.000085162 -0.000057975 -0.000016521 3 6 0.005654265 0.024030854 -0.005765508 4 1 0.000585458 0.000416333 0.000087177 5 1 0.000106076 -0.000503552 0.000558512 6 6 -0.002271190 0.002006855 -0.001720667 7 1 -0.000177530 0.000303304 -0.000215061 8 1 -0.000095274 0.000075694 0.000210651 9 6 -0.000606433 -0.001491388 -0.001677375 10 1 0.000097800 0.000033692 0.000016986 11 6 -0.000792088 -0.024672669 0.005765782 12 6 -0.002713821 -0.001347614 0.001721337 13 1 0.000455858 -0.000554774 -0.000086752 14 1 0.000232957 0.000458498 -0.000559727 15 1 -0.000251084 -0.000245723 0.000214343 16 1 -0.000111583 -0.000048316 -0.000210683 ------------------------------------------------------------------- Cartesian Forces: Max 0.024672669 RMS 0.005250170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008277105 RMS 0.002052502 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.01872 0.01622 0.01635 0.01737 0.01829 Eigenvalues --- 0.02061 0.02065 0.02160 0.02236 0.02380 Eigenvalues --- 0.02387 0.02467 0.02489 0.02679 0.03338 Eigenvalues --- 0.10665 0.12665 0.13826 0.14492 0.15075 Eigenvalues --- 0.15103 0.15225 0.15443 0.15704 0.15738 Eigenvalues --- 0.16009 0.18997 0.32758 0.32896 0.33152 Eigenvalues --- 0.33774 0.34047 0.34112 0.35874 0.36316 Eigenvalues --- 0.36484 0.36493 0.42938 0.44426 0.45420 Eigenvalues --- 0.462261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00010 0.09832 -0.07054 0.05897 0.22794 R6 R7 R8 R9 R10 1 0.18323 0.02869 0.00772 -0.00608 0.05903 R11 R12 R13 R14 R15 1 0.00000 0.02429 0.13659 0.02433 0.18342 R16 R17 R18 R19 R20 1 0.13672 -0.00437 -0.01283 0.22797 0.48190 R21 R22 R23 R24 R25 1 0.30056 0.21285 0.30042 0.02886 0.21297 R26 R27 R28 R29 R30 1 0.00010 0.09834 -0.07054 0.00773 -0.00609 R31 R32 A1 A2 A3 1 -0.00439 -0.01285 -0.02300 0.00744 0.02738 A4 A5 A6 A7 A8 1 -0.01576 -0.02255 -0.00551 0.04032 0.04022 A9 A10 A11 A12 A13 1 0.01672 -0.02298 0.00746 0.02736 -0.01575 A14 A15 A16 A17 A18 1 -0.02255 -0.00549 0.04033 0.04021 0.01671 D1 D2 D3 D4 D5 1 0.04969 -0.04370 0.10389 0.01050 0.15131 D6 D7 D8 D9 D10 1 -0.16049 0.10105 -0.21075 0.04961 -0.04371 D11 D12 D13 D14 D15 1 0.10386 0.01055 0.15127 -0.16048 0.10095 D16 1 -0.21080 RFO step: Lambda0=1.063959846D-05 Lambda=-2.30455921D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00971398 RMS(Int)= 0.00004492 Iteration 2 RMS(Cart)= 0.00004253 RMS(Int)= 0.00001596 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001596 Iteration 1 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000961 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00001058 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00001219 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00001361 Iteration 5 RMS(Cart)= 0.00000081 RMS(Int)= 0.00001470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03348 -0.00002 0.00000 -0.00008 -0.00008 2.03340 R2 2.63499 0.00531 0.00000 0.00741 0.00743 2.64242 R3 2.57449 0.00338 0.00000 0.00426 0.00426 2.57875 R4 5.30379 -0.00382 0.00000 -0.01165 -0.01167 5.29212 R5 5.36830 -0.00100 0.00000 -0.01095 -0.01098 5.35733 R6 5.43530 0.00043 0.00000 0.01946 0.01945 5.45475 R7 5.38176 0.00001 0.00000 0.00109 0.00111 5.38287 R8 2.02909 0.00259 0.00000 0.00181 0.00184 2.03093 R9 2.02972 0.00060 0.00000 -0.00190 -0.00188 2.02785 R10 5.30380 -0.00382 0.00000 -0.01164 -0.01167 5.29213 R11 4.15741 -0.00828 0.00000 0.00000 0.00000 4.15741 R12 4.94918 -0.00383 0.00000 -0.01276 -0.01282 4.93636 R13 4.77981 -0.00230 0.00000 0.02969 0.02964 4.80945 R14 4.94916 -0.00383 0.00000 -0.01274 -0.01280 4.93636 R15 5.43531 0.00043 0.00000 0.01948 0.01947 5.45478 R16 4.77982 -0.00230 0.00000 0.02970 0.02965 4.80947 R17 2.02902 0.00017 0.00000 0.00051 0.00051 2.02953 R18 2.02610 -0.00021 0.00000 -0.00113 -0.00113 2.02497 R19 5.36832 -0.00100 0.00000 -0.01096 -0.01098 5.35733 R20 4.33465 -0.00100 0.00000 0.00520 0.00522 4.33988 R21 5.04601 -0.00021 0.00000 -0.00460 -0.00460 5.04141 R22 4.80397 0.00000 0.00000 0.01737 0.01736 4.82133 R23 5.04602 -0.00021 0.00000 -0.00464 -0.00464 5.04139 R24 5.38178 0.00001 0.00000 0.00110 0.00112 5.38290 R25 4.80397 0.00000 0.00000 0.01739 0.01738 4.82135 R26 2.03348 -0.00002 0.00000 -0.00008 -0.00008 2.03340 R27 2.63499 0.00531 0.00000 0.00741 0.00743 2.64242 R28 2.57449 0.00338 0.00000 0.00426 0.00426 2.57875 R29 2.02909 0.00259 0.00000 0.00180 0.00184 2.03093 R30 2.02973 0.00060 0.00000 -0.00191 -0.00188 2.02785 R31 2.02902 0.00017 0.00000 0.00051 0.00051 2.02953 R32 2.02610 -0.00021 0.00000 -0.00113 -0.00113 2.02497 A1 2.05722 -0.00053 0.00000 -0.00264 -0.00263 2.05459 A2 2.06683 -0.00030 0.00000 -0.00121 -0.00120 2.06562 A3 2.13147 0.00090 0.00000 0.00446 0.00446 2.13593 A4 2.08632 -0.00124 0.00000 0.00021 0.00019 2.08651 A5 2.07769 -0.00096 0.00000 0.00079 0.00077 2.07846 A6 2.00361 0.00017 0.00000 -0.00122 -0.00121 2.00240 A7 2.10595 0.00034 0.00000 0.00175 0.00174 2.10770 A8 2.10401 -0.00001 0.00000 0.00146 0.00144 2.10545 A9 2.01717 -0.00027 0.00000 -0.00048 -0.00049 2.01668 A10 2.05722 -0.00053 0.00000 -0.00264 -0.00263 2.05459 A11 2.06682 -0.00030 0.00000 -0.00120 -0.00120 2.06562 A12 2.13148 0.00090 0.00000 0.00446 0.00445 2.13593 A13 2.08632 -0.00124 0.00000 0.00021 0.00019 2.08651 A14 2.07769 -0.00096 0.00000 0.00079 0.00077 2.07846 A15 2.00361 0.00017 0.00000 -0.00121 -0.00121 2.00240 A16 2.10596 0.00034 0.00000 0.00175 0.00174 2.10770 A17 2.10401 -0.00001 0.00000 0.00146 0.00143 2.10545 A18 2.01717 -0.00027 0.00000 -0.00048 -0.00049 2.01668 D1 0.28143 0.00213 0.00000 -0.00262 -0.00258 0.27886 D2 2.89951 -0.00206 0.00000 -0.00343 -0.00347 2.89604 D3 -3.11481 0.00237 0.00000 -0.00003 0.00001 -3.11480 D4 -0.49673 -0.00182 0.00000 -0.00085 -0.00089 -0.49762 D5 -0.20105 0.00020 0.00000 -0.00004 -0.00003 -0.20108 D6 -2.97368 0.00005 0.00000 -0.00857 -0.00857 -2.98225 D7 -3.08665 -0.00002 0.00000 -0.00244 -0.00244 -3.08910 D8 0.42391 -0.00016 0.00000 -0.01097 -0.01098 0.41292 D9 0.28144 0.00213 0.00000 -0.00263 -0.00259 0.27884 D10 2.89950 -0.00206 0.00000 -0.00343 -0.00347 2.89603 D11 -3.11481 0.00237 0.00000 -0.00004 0.00001 -3.11480 D12 -0.49674 -0.00182 0.00000 -0.00083 -0.00087 -0.49761 D13 -0.20104 0.00020 0.00000 -0.00005 -0.00005 -0.20108 D14 -2.97367 0.00005 0.00000 -0.00857 -0.00857 -2.98224 D15 -3.08664 -0.00002 0.00000 -0.00247 -0.00247 -3.08910 D16 0.42392 -0.00016 0.00000 -0.01099 -0.01100 0.41292 Item Value Threshold Converged? Maximum Force 0.003015 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.029059 0.001800 NO RMS Displacement 0.009728 0.001200 NO Predicted change in Energy=-1.123942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009493 -0.008600 0.001881 2 1 0 -0.002967 -0.006705 1.077887 3 6 0 1.224346 -0.001395 -0.656038 4 1 0 2.116637 -0.251784 -0.111845 5 1 0 1.258226 -0.230941 -1.703741 6 6 0 -1.181350 0.269804 -0.639542 7 1 0 -2.108763 0.303972 -0.099014 8 1 0 -1.268721 0.136878 -1.699235 9 6 0 0.321888 2.495082 -1.548123 10 1 0 0.327827 2.491552 -2.624129 11 6 0 1.511311 2.167226 -0.890056 12 6 0 -0.882128 2.531047 -0.906846 13 1 0 2.438084 2.176918 -1.434136 14 1 0 1.603599 2.380064 0.157658 15 1 0 -1.786443 2.739265 -1.447484 16 1 0 -0.932048 2.682127 0.152840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076028 0.000000 3 C 1.398308 2.124340 0.000000 4 H 2.143012 2.442999 1.074721 0.000000 5 H 2.136748 3.062408 1.073090 1.808712 0.000000 6 C 1.364618 2.101097 2.420990 3.380420 2.708283 7 H 2.124810 2.432282 3.393102 4.261811 3.768009 8 H 2.121466 3.055349 2.706061 3.759191 2.553580 9 C 2.963233 3.641483 2.800473 3.581801 2.886546 10 H 3.641493 4.478351 3.300290 4.127627 3.020715 11 C 2.800467 3.300275 2.200008 2.612211 2.545062 12 C 2.834975 3.339502 3.303543 4.167585 3.583954 13 H 3.581797 4.127614 2.612211 2.783950 2.694909 14 H 2.886529 3.020685 2.545051 2.694897 3.225126 15 H 3.578963 4.135049 4.147584 5.095522 4.261197 16 H 2.848492 2.991441 3.536327 4.239383 4.090251 6 7 8 9 10 6 C 0.000000 7 H 1.073980 0.000000 8 H 1.071566 1.815020 0.000000 9 C 2.834979 3.578958 2.848508 0.000000 10 H 3.339515 4.135055 2.991469 1.076028 0.000000 11 C 3.303542 4.147577 3.536335 1.398309 2.124342 12 C 2.296563 2.667787 2.551348 1.364618 2.101097 13 H 4.167585 5.095517 4.239392 2.143014 2.443002 14 H 3.583945 4.261182 4.090252 2.136750 3.062411 15 H 2.667797 2.802304 2.665301 2.124809 2.432282 16 H 2.551337 2.665279 3.165726 2.121465 3.055349 11 12 13 14 15 11 C 0.000000 12 C 2.420990 0.000000 13 H 1.074721 3.380421 0.000000 14 H 1.073090 2.708284 1.808713 0.000000 15 H 3.393101 1.073979 4.261813 3.768009 0.000000 16 H 2.706059 1.071566 3.759191 2.553579 1.815019 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 -1.448380 -0.008070 -0.312056 2 1 0 -1.802860 -0.001785 -1.327999 3 6 0 -1.070620 1.214123 0.252574 4 1 0 -1.374934 2.131581 -0.217201 5 1 0 -0.933425 1.277758 1.314953 6 6 0 -1.120200 -1.206359 0.252376 7 1 0 -1.382391 -2.130209 -0.228447 8 1 0 -0.903677 -1.275602 1.299551 9 6 0 1.448383 -0.008061 0.312055 10 1 0 1.802877 -0.001773 1.327993 11 6 0 1.070609 1.214130 -0.252573 12 6 0 1.120208 -1.206352 -0.252375 13 1 0 1.374916 2.131592 0.217200 14 1 0 0.933401 1.277764 -1.314951 15 1 0 1.382416 -2.130199 0.228442 16 1 0 0.903673 -1.275595 -1.299547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5443395 3.5682940 2.2890066 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 226.5195516828 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) = -231.614053877 A.U. after 13 cycles Convg = 0.5034D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000685408 0.000111965 -0.000263808 2 1 0.000008176 -0.000147559 -0.000008721 3 6 0.003243649 0.025585530 -0.002167250 4 1 -0.000341661 0.000140218 -0.000018001 5 1 0.000003999 0.000153906 -0.000405068 6 6 0.001140526 0.001624676 0.000691941 7 1 0.000230729 0.000145734 -0.000058758 8 1 0.000065385 0.000087415 -0.000309667 9 6 -0.000690150 0.000070136 0.000264052 10 1 0.000046341 0.000140133 0.000008969 11 6 -0.003522455 -0.025549456 0.002166669 12 6 0.000679377 -0.001865299 -0.000691518 13 1 -0.000366984 -0.000046204 0.000018272 14 1 -0.000036215 -0.000149051 0.000404715 15 1 0.000184269 -0.000201109 0.000058434 16 1 0.000040422 -0.000101036 0.000309741 ------------------------------------------------------------------- Cartesian Forces: Max 0.025585530 RMS 0.005304714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007780441 RMS 0.001757356 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.00986 0.01248 0.01623 0.01738 0.01829 Eigenvalues --- 0.02060 0.02080 0.02157 0.02245 0.02385 Eigenvalues --- 0.02393 0.02459 0.02590 0.02679 0.03202 Eigenvalues --- 0.10808 0.12714 0.13824 0.14510 0.15140 Eigenvalues --- 0.15167 0.15222 0.15495 0.15718 0.15750 Eigenvalues --- 0.16027 0.19176 0.32801 0.32896 0.33121 Eigenvalues --- 0.33655 0.33947 0.34128 0.35861 0.36387 Eigenvalues --- 0.36484 0.36501 0.43576 0.45369 0.45529 Eigenvalues --- 0.462551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00002 0.08854 -0.09630 0.07493 0.25058 R6 R7 R8 R9 R10 1 0.16031 0.00211 -0.00230 0.00841 0.07497 R11 R12 R13 R14 R15 1 0.00000 0.03480 0.11206 0.03479 0.16040 R16 R17 R18 R19 R20 1 0.11208 -0.00717 -0.00118 0.25061 0.48830 R21 R22 R23 R24 R25 1 0.30287 0.16589 0.30285 0.00221 0.16595 R26 R27 R28 R29 R30 1 0.00001 0.08855 -0.09629 -0.00231 0.00839 R31 R32 A1 A2 A3 1 -0.00716 -0.00119 -0.01600 0.01746 0.01340 A4 A5 A6 A7 A8 1 -0.02342 -0.02069 -0.00151 0.03814 0.03932 A9 A10 A11 A12 A13 1 0.02292 -0.01599 0.01748 0.01338 -0.02342 A14 A15 A16 A17 A18 1 -0.02071 -0.00149 0.03816 0.03931 0.02292 D1 D2 D3 D4 D5 1 0.03414 -0.06175 0.10450 0.00861 0.18540 D6 D7 D8 D9 D10 1 -0.14634 0.11922 -0.21251 0.03415 -0.06175 D11 D12 D13 D14 D15 1 0.10450 0.00861 0.18538 -0.14635 0.11920 D16 1 -0.21253 RFO step: Lambda0=5.630773182D-05 Lambda=-1.81358160D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00521706 RMS(Int)= 0.00004579 Iteration 2 RMS(Cart)= 0.00003359 RMS(Int)= 0.00003265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003265 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 -0.00001 0.00000 -0.00002 -0.00002 2.03338 R2 2.64242 0.00178 0.00000 0.00615 0.00615 2.64857 R3 2.57875 -0.00043 0.00000 -0.00913 -0.00913 2.56962 R4 5.29212 -0.00322 0.00000 0.00800 0.00800 5.30012 R5 5.35733 -0.00058 0.00000 0.02084 0.02085 5.37817 R6 5.45475 -0.00033 0.00000 0.01401 0.01402 5.46877 R7 5.38287 -0.00089 0.00000 -0.00392 -0.00392 5.37895 R8 2.03093 0.00145 0.00000 -0.00100 -0.00100 2.02993 R9 2.02785 0.00210 0.00000 0.00184 0.00184 2.02968 R10 5.29213 -0.00322 0.00000 0.00801 0.00800 5.30013 R11 4.15741 -0.00778 0.00000 0.00000 -0.00001 4.15740 R12 4.93636 -0.00317 0.00000 0.00327 0.00327 4.93963 R13 4.80945 -0.00323 0.00000 0.00840 0.00840 4.81785 R14 4.93636 -0.00317 0.00000 0.00326 0.00326 4.93962 R15 5.45478 -0.00033 0.00000 0.01401 0.01402 5.46880 R16 4.80947 -0.00323 0.00000 0.00839 0.00839 4.81786 R17 2.02953 -0.00045 0.00000 -0.00075 -0.00075 2.02878 R18 2.02497 0.00058 0.00000 0.00104 0.00104 2.02600 R19 5.35733 -0.00058 0.00000 0.02085 0.02085 5.37819 R20 4.33988 -0.00018 0.00000 0.03572 0.03572 4.37559 R21 5.04141 0.00044 0.00000 0.02143 0.02143 5.06283 R22 4.82133 -0.00025 0.00000 0.00558 0.00558 4.82691 R23 5.04139 0.00044 0.00000 0.02144 0.02144 5.06283 R24 5.38290 -0.00089 0.00000 -0.00391 -0.00392 5.37898 R25 4.82135 -0.00025 0.00000 0.00558 0.00558 4.82693 R26 2.03340 -0.00001 0.00000 -0.00002 -0.00002 2.03338 R27 2.64242 0.00177 0.00000 0.00615 0.00614 2.64857 R28 2.57875 -0.00043 0.00000 -0.00913 -0.00913 2.56962 R29 2.03093 0.00145 0.00000 -0.00101 -0.00100 2.02993 R30 2.02785 0.00210 0.00000 0.00184 0.00183 2.02968 R31 2.02953 -0.00045 0.00000 -0.00075 -0.00075 2.02878 R32 2.02497 0.00058 0.00000 0.00103 0.00104 2.02600 A1 2.05459 0.00002 0.00000 -0.00060 -0.00061 2.05398 A2 2.06562 0.00020 0.00000 0.00232 0.00232 2.06794 A3 2.13593 -0.00037 0.00000 -0.00029 -0.00030 2.13563 A4 2.08651 -0.00164 0.00000 -0.00316 -0.00318 2.08333 A5 2.07846 -0.00098 0.00000 -0.00124 -0.00125 2.07721 A6 2.00240 0.00031 0.00000 0.00017 0.00015 2.00256 A7 2.10770 -0.00004 0.00000 0.00281 0.00271 2.11040 A8 2.10545 0.00014 0.00000 0.00284 0.00274 2.10818 A9 2.01668 -0.00018 0.00000 0.00247 0.00236 2.01904 A10 2.05459 0.00002 0.00000 -0.00060 -0.00061 2.05398 A11 2.06562 0.00020 0.00000 0.00232 0.00232 2.06794 A12 2.13593 -0.00037 0.00000 -0.00030 -0.00030 2.13563 A13 2.08651 -0.00164 0.00000 -0.00317 -0.00318 2.08333 A14 2.07846 -0.00098 0.00000 -0.00124 -0.00126 2.07720 A15 2.00240 0.00031 0.00000 0.00017 0.00016 2.00256 A16 2.10770 -0.00004 0.00000 0.00281 0.00271 2.11040 A17 2.10545 0.00014 0.00000 0.00284 0.00274 2.10818 A18 2.01668 -0.00018 0.00000 0.00247 0.00236 2.01904 D1 0.27886 0.00253 0.00000 -0.00030 -0.00030 0.27856 D2 2.89604 -0.00219 0.00000 -0.00910 -0.00909 2.88694 D3 -3.11480 0.00188 0.00000 0.00654 0.00654 -3.10826 D4 -0.49762 -0.00284 0.00000 -0.00226 -0.00225 -0.49987 D5 -0.20108 0.00015 0.00000 0.01736 0.01738 -0.18370 D6 -2.98225 0.00043 0.00000 -0.00959 -0.00959 -2.99184 D7 -3.08910 0.00082 0.00000 0.01088 0.01089 -3.07820 D8 0.41292 0.00111 0.00000 -0.01607 -0.01608 0.39685 D9 0.27884 0.00253 0.00000 -0.00028 -0.00028 0.27856 D10 2.89603 -0.00219 0.00000 -0.00910 -0.00909 2.88694 D11 -3.11480 0.00188 0.00000 0.00655 0.00655 -3.10826 D12 -0.49761 -0.00284 0.00000 -0.00227 -0.00226 -0.49988 D13 -0.20108 0.00015 0.00000 0.01736 0.01738 -0.18370 D14 -2.98224 0.00043 0.00000 -0.00959 -0.00960 -2.99184 D15 -3.08910 0.00082 0.00000 0.01089 0.01090 -3.07820 D16 0.41292 0.00111 0.00000 -0.01606 -0.01608 0.39684 Item Value Threshold Converged? Maximum Force 0.000970 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.017221 0.001800 NO RMS Displacement 0.005225 0.001200 NO Predicted change in Energy= 1.910702D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011915 -0.011585 0.004129 2 1 0 -0.003819 -0.014125 1.080113 3 6 0 1.224233 -0.001411 -0.656331 4 1 0 2.114768 -0.253968 -0.111309 5 1 0 1.257015 -0.235268 -1.704112 6 6 0 -1.180868 0.260692 -0.634955 7 1 0 -2.107813 0.303223 -0.095007 8 1 0 -1.266792 0.140249 -1.696812 9 6 0 0.320328 2.498595 -1.550373 10 1 0 0.328937 2.498932 -2.626355 11 6 0 1.511206 2.167269 -0.889763 12 6 0 -0.879289 2.539722 -0.911433 13 1 0 2.436847 2.179513 -1.434671 14 1 0 1.603552 2.384563 0.158026 15 1 0 -1.785332 2.739736 -1.451489 16 1 0 -0.931056 2.678372 0.150417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076017 0.000000 3 C 1.401561 2.126854 0.000000 4 H 2.143561 2.442421 1.074191 0.000000 5 H 2.139697 3.064394 1.074062 1.809174 0.000000 6 C 1.359785 2.098196 2.419435 3.376433 2.707831 7 H 2.121726 2.430722 3.392701 4.259216 3.768456 8 H 2.119191 3.054545 2.703308 3.755552 2.551601 9 C 2.971173 3.652162 2.804707 3.587132 2.893963 10 H 3.652167 4.490443 3.306699 4.134380 3.031123 11 C 2.804701 3.306689 2.200003 2.613936 2.549502 12 C 2.846007 3.354822 3.308660 4.172442 3.590641 13 H 3.587129 4.134372 2.613939 2.788701 2.701068 14 H 2.893950 3.031103 2.549496 2.701060 3.232825 15 H 3.582402 4.143253 4.147727 5.095991 4.262668 16 H 2.846417 2.995603 3.532328 4.236054 4.088548 6 7 8 9 10 6 C 0.000000 7 H 1.073582 0.000000 8 H 1.072115 1.816496 0.000000 9 C 2.846014 3.582404 2.846434 0.000000 10 H 3.354834 4.143261 2.995628 1.076017 0.000000 11 C 3.308660 4.147723 3.532338 1.401561 2.126855 12 C 2.315463 2.679132 2.554300 1.359786 2.098197 13 H 4.172444 5.095989 4.236066 2.143561 2.442421 14 H 3.590633 4.262656 4.088550 2.139695 3.064392 15 H 2.679135 2.807247 2.662029 2.121728 2.430726 16 H 2.554289 2.662015 3.157062 2.119190 3.054545 11 12 13 14 15 11 C 0.000000 12 C 2.419433 0.000000 13 H 1.074190 3.376431 0.000000 14 H 1.074061 2.707825 1.809173 0.000000 15 H 3.392701 1.073583 4.259217 3.768451 0.000000 16 H 2.703302 1.072114 3.755547 2.551591 1.816496 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 -1.452463 -0.009977 -0.311948 2 1 0 -1.811686 -0.001553 -1.326196 3 6 0 -1.070346 1.214114 0.253702 4 1 0 -1.377545 2.130117 -0.215824 5 1 0 -0.936457 1.277226 1.317516 6 6 0 -1.129993 -1.204585 0.251915 7 1 0 -1.384496 -2.129066 -0.230933 8 1 0 -0.900075 -1.274031 1.296781 9 6 0 1.452468 -0.009977 0.311947 10 1 0 1.811698 -0.001552 1.326192 11 6 0 1.070345 1.214113 -0.253701 12 6 0 1.129991 -1.204585 -0.251914 13 1 0 1.377547 2.130116 0.215820 14 1 0 0.936450 1.277220 -1.317513 15 1 0 1.384496 -2.129068 0.230929 16 1 0 0.900062 -1.274027 -1.296777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5500254 3.5461356 2.2812296 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 226.3444066889 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) = -231.614022921 A.U. after 10 cycles Convg = 0.8924D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000347352 -0.000055551 0.000105507 2 1 0.000049680 0.000029828 -0.000020637 3 6 0.003909307 0.028480803 -0.003158578 4 1 0.000086142 -0.000096239 0.000009231 5 1 -0.000065290 0.000188898 0.000296103 6 6 -0.000485432 0.000398108 -0.000464957 7 1 -0.000047333 -0.000116904 -0.000040964 8 1 0.000019002 -0.000010411 0.000286016 9 6 0.000349594 -0.000037630 -0.000104967 10 1 0.000040080 -0.000041640 0.000020439 11 6 -0.003633353 -0.028517049 0.003157691 12 6 -0.000572783 -0.000258121 0.000464041 13 1 0.000108577 0.000070403 -0.000009246 14 1 -0.000111712 -0.000165166 -0.000295211 15 1 -0.000014842 0.000125059 0.000041133 16 1 0.000021012 0.000005614 -0.000285599 ------------------------------------------------------------------- Cartesian Forces: Max 0.028517049 RMS 0.005906908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008857508 RMS 0.001977410 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.00835 0.01155 0.01623 0.01737 0.01842 Eigenvalues --- 0.02059 0.02081 0.02153 0.02275 0.02378 Eigenvalues --- 0.02395 0.02438 0.02616 0.02695 0.03175 Eigenvalues --- 0.10827 0.12707 0.13831 0.14518 0.15135 Eigenvalues --- 0.15184 0.15218 0.15511 0.15729 0.15761 Eigenvalues --- 0.16029 0.19178 0.32805 0.32880 0.33162 Eigenvalues --- 0.33661 0.34026 0.34193 0.35880 0.36422 Eigenvalues --- 0.36484 0.36511 0.43551 0.45374 0.45662 Eigenvalues --- 0.462581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00069 0.09132 -0.07718 0.09385 0.24642 R6 R7 R8 R9 R10 1 0.15727 -0.00429 0.00087 -0.00170 0.09382 R11 R12 R13 R14 R15 1 0.00000 0.07952 0.06687 0.07953 0.15725 R16 R17 R18 R19 R20 1 0.06689 -0.00616 -0.01173 0.24642 0.47900 R21 R22 R23 R24 R25 1 0.33802 0.17235 0.33802 -0.00430 0.17233 R26 R27 R28 R29 R30 1 -0.00068 0.09134 -0.07718 0.00088 -0.00169 R31 R32 A1 A2 A3 1 -0.00617 -0.01173 -0.02348 0.01658 0.02306 A4 A5 A6 A7 A8 1 -0.01802 -0.03206 -0.00250 0.03558 0.03200 A9 A10 A11 A12 A13 1 0.01503 -0.02347 0.01658 0.02306 -0.01801 A14 A15 A16 A17 A18 1 -0.03205 -0.00250 0.03559 0.03200 0.01503 D1 D2 D3 D4 D5 1 0.04406 -0.06425 0.12202 0.01371 0.16032 D6 D7 D8 D9 D10 1 -0.13577 0.08712 -0.20897 0.04403 -0.06424 D11 D12 D13 D14 D15 1 0.12201 0.01374 0.16032 -0.13576 0.08710 D16 1 -0.20898 RFO step: Lambda0=4.499645334D-06 Lambda=-7.52337126D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00286372 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00002 0.00000 -0.00007 -0.00007 2.03331 R2 2.64857 0.00250 0.00000 0.00229 0.00229 2.65086 R3 2.56962 0.00116 0.00000 -0.00011 -0.00011 2.56952 R4 5.30012 -0.00375 0.00000 0.00387 0.00387 5.30399 R5 5.37817 -0.00047 0.00000 0.00495 0.00494 5.38312 R6 5.46877 -0.00015 0.00000 0.00262 0.00262 5.47139 R7 5.37895 -0.00062 0.00000 -0.00092 -0.00091 5.37803 R8 2.02993 0.00208 0.00000 0.00030 0.00030 2.03023 R9 2.02968 0.00158 0.00000 -0.00090 -0.00090 2.02878 R10 5.30013 -0.00375 0.00000 0.00387 0.00386 5.30399 R11 4.15740 -0.00886 0.00000 0.00000 0.00000 4.15740 R12 4.93963 -0.00354 0.00000 0.00658 0.00658 4.94620 R13 4.81785 -0.00364 0.00000 -0.00347 -0.00347 4.81438 R14 4.93962 -0.00354 0.00000 0.00658 0.00658 4.94620 R15 5.46880 -0.00015 0.00000 0.00261 0.00261 5.47140 R16 4.81786 -0.00364 0.00000 -0.00347 -0.00347 4.81439 R17 2.02878 -0.00033 0.00000 -0.00006 -0.00006 2.02872 R18 2.02600 -0.00021 0.00000 -0.00109 -0.00109 2.02491 R19 5.37819 -0.00047 0.00000 0.00494 0.00494 5.38312 R20 4.37559 0.00002 0.00000 0.00977 0.00977 4.38536 R21 5.06283 0.00067 0.00000 0.01157 0.01157 5.07440 R22 4.82691 0.00010 0.00000 0.00456 0.00456 4.83146 R23 5.06283 0.00067 0.00000 0.01157 0.01157 5.07440 R24 5.37898 -0.00062 0.00000 -0.00093 -0.00093 5.37805 R25 4.82693 0.00010 0.00000 0.00454 0.00454 4.83147 R26 2.03338 -0.00002 0.00000 -0.00007 -0.00007 2.03331 R27 2.64857 0.00250 0.00000 0.00229 0.00229 2.65086 R28 2.56962 0.00116 0.00000 -0.00011 -0.00011 2.56952 R29 2.02993 0.00208 0.00000 0.00030 0.00030 2.03023 R30 2.02968 0.00158 0.00000 -0.00090 -0.00090 2.02878 R31 2.02878 -0.00033 0.00000 -0.00006 -0.00006 2.02872 R32 2.02600 -0.00021 0.00000 -0.00109 -0.00109 2.02491 A1 2.05398 -0.00018 0.00000 -0.00112 -0.00112 2.05285 A2 2.06794 0.00001 0.00000 0.00032 0.00032 2.06825 A3 2.13563 0.00006 0.00000 0.00137 0.00137 2.13700 A4 2.08333 -0.00151 0.00000 0.00004 0.00003 2.08336 A5 2.07721 -0.00142 0.00000 -0.00152 -0.00152 2.07568 A6 2.00256 0.00027 0.00000 -0.00023 -0.00023 2.00232 A7 2.11040 0.00012 0.00000 0.00076 0.00076 2.11116 A8 2.10818 0.00013 0.00000 0.00018 0.00017 2.10836 A9 2.01904 -0.00025 0.00000 -0.00020 -0.00020 2.01884 A10 2.05398 -0.00018 0.00000 -0.00112 -0.00112 2.05285 A11 2.06794 0.00001 0.00000 0.00032 0.00031 2.06825 A12 2.13563 0.00006 0.00000 0.00137 0.00137 2.13699 A13 2.08333 -0.00151 0.00000 0.00004 0.00004 2.08336 A14 2.07720 -0.00142 0.00000 -0.00152 -0.00152 2.07568 A15 2.00256 0.00027 0.00000 -0.00023 -0.00024 2.00232 A16 2.11040 0.00012 0.00000 0.00076 0.00076 2.11117 A17 2.10818 0.00013 0.00000 0.00018 0.00017 2.10836 A18 2.01904 -0.00025 0.00000 -0.00020 -0.00020 2.01884 D1 0.27856 0.00285 0.00000 0.00209 0.00209 0.28065 D2 2.88694 -0.00250 0.00000 -0.00150 -0.00150 2.88544 D3 -3.10826 0.00235 0.00000 0.00475 0.00475 -3.10350 D4 -0.49987 -0.00300 0.00000 0.00117 0.00117 -0.49871 D5 -0.18370 0.00014 0.00000 0.00081 0.00081 -0.18289 D6 -2.99184 0.00017 0.00000 -0.00179 -0.00179 -2.99363 D7 -3.07820 0.00067 0.00000 -0.00168 -0.00168 -3.07988 D8 0.39685 0.00070 0.00000 -0.00428 -0.00428 0.39256 D9 0.27856 0.00285 0.00000 0.00208 0.00208 0.28065 D10 2.88694 -0.00250 0.00000 -0.00149 -0.00150 2.88545 D11 -3.10826 0.00235 0.00000 0.00475 0.00475 -3.10350 D12 -0.49988 -0.00300 0.00000 0.00117 0.00117 -0.49870 D13 -0.18370 0.00014 0.00000 0.00081 0.00081 -0.18289 D14 -2.99184 0.00017 0.00000 -0.00178 -0.00179 -2.99363 D15 -3.07820 0.00067 0.00000 -0.00168 -0.00168 -3.07988 D16 0.39684 0.00070 0.00000 -0.00428 -0.00428 0.39256 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.009070 0.001800 NO RMS Displacement 0.002864 0.001200 NO Predicted change in Energy=-1.603470D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012870 -0.011927 0.004723 2 1 0 -0.005496 -0.015675 1.080671 3 6 0 1.225534 -0.001336 -0.654075 4 1 0 2.114932 -0.256664 -0.108174 5 1 0 1.258671 -0.235488 -1.701289 6 6 0 -1.181808 0.258160 -0.635197 7 1 0 -2.109654 0.298745 -0.096709 8 1 0 -1.266046 0.140325 -1.696898 9 6 0 0.319494 2.499171 -1.550967 10 1 0 0.327719 2.500859 -2.626913 11 6 0 1.512445 2.166861 -0.892019 12 6 0 -0.879538 2.542411 -0.911190 13 1 0 2.437709 2.182073 -1.437807 14 1 0 1.605213 2.384348 0.155204 15 1 0 -1.785944 2.744536 -1.449789 16 1 0 -0.930356 2.678110 0.150503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075979 0.000000 3 C 1.402773 2.127201 0.000000 4 H 2.144803 2.442875 1.074350 0.000000 5 H 2.139456 3.063615 1.073584 1.808769 0.000000 6 C 1.359729 2.098309 2.421362 3.378060 2.708538 7 H 2.122100 2.431576 3.394729 4.260954 3.769044 8 H 2.118760 3.054212 2.704721 3.756681 2.552538 9 C 2.972583 3.654529 2.806752 3.591639 2.895343 10 H 3.654532 4.493345 3.310460 4.140303 3.034971 11 C 2.806751 3.310455 2.200003 2.617418 2.547666 12 C 2.848623 3.357866 3.311810 4.176901 3.593455 13 H 3.591639 4.140299 2.617419 2.796346 2.702620 14 H 2.895336 3.034960 2.547661 2.702614 3.229582 15 H 3.585734 4.146322 4.152345 5.101368 4.267725 16 H 2.845933 2.996174 3.531945 4.237167 4.087790 6 7 8 9 10 6 C 0.000000 7 H 1.073552 0.000000 8 H 1.071536 1.815868 0.000000 9 C 2.848627 3.585735 2.845942 0.000000 10 H 3.357872 4.146327 2.996186 1.075979 0.000000 11 C 3.311812 4.152346 3.531952 1.402773 2.127202 12 C 2.320634 2.685256 2.556704 1.359729 2.098309 13 H 4.176904 5.101370 4.237176 2.144805 2.442878 14 H 3.593452 4.267720 4.087792 2.139457 3.063616 15 H 2.685257 2.813806 2.667071 2.122100 2.431577 16 H 2.556700 2.667064 3.156885 2.118760 3.054211 11 12 13 14 15 11 C 0.000000 12 C 2.421361 0.000000 13 H 1.074351 3.378061 0.000000 14 H 1.073584 2.708536 1.808770 0.000000 15 H 3.394729 1.073552 4.260956 3.769042 0.000000 16 H 2.704719 1.071535 3.756679 2.552534 1.815867 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 -1.453214 -0.010828 -0.311814 2 1 0 -1.814021 -0.002960 -1.325464 3 6 0 -1.070770 1.215445 0.251891 4 1 0 -1.381165 2.130684 -0.217385 5 1 0 -0.936906 1.278946 1.315202 6 6 0 -1.132304 -1.205134 0.253439 7 1 0 -1.388432 -2.130253 -0.227256 8 1 0 -0.899404 -1.273252 1.297138 9 6 0 1.453216 -0.010835 0.311814 10 1 0 1.814028 -0.002969 1.325463 11 6 0 1.070776 1.215440 -0.251891 12 6 0 1.132297 -1.205139 -0.253439 13 1 0 1.381175 2.130679 0.217384 14 1 0 0.936907 1.278941 -1.315201 15 1 0 1.388423 -2.130259 0.227253 16 1 0 0.899392 -1.273253 -1.297136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5456100 3.5402666 2.2772419 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 226.2276684906 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) = -231.614021337 A.U. after 10 cycles Convg = 0.2999D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283363 -0.000045814 -0.000050793 2 1 -0.000039300 0.000040796 0.000022570 3 6 0.003422685 0.029068274 -0.003268977 4 1 -0.000033119 0.000103262 0.000016387 5 1 -0.000001218 -0.000034095 -0.000052348 6 6 0.000195636 -0.000016872 0.000080623 7 1 0.000009202 0.000001276 0.000061298 8 1 0.000012263 -0.000026534 -0.000134802 9 6 0.000285854 -0.000029635 0.000051363 10 1 -0.000048482 -0.000029220 -0.000022560 11 6 -0.004256181 -0.028958322 0.003268550 12 6 0.000193480 -0.000034532 -0.000080734 13 1 -0.000059042 -0.000091011 -0.000016299 14 1 0.000007747 0.000033489 0.000052189 15 1 0.000008450 -0.000003690 -0.000061407 16 1 0.000018661 0.000022628 0.000134941 ------------------------------------------------------------------- Cartesian Forces: Max 0.029068274 RMS 0.006012303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008937802 RMS 0.001992382 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 Eigenvalues --- -0.01364 0.01097 0.01624 0.01737 0.01895 Eigenvalues --- 0.02059 0.02069 0.02153 0.02372 0.02377 Eigenvalues --- 0.02405 0.02435 0.02671 0.02701 0.03606 Eigenvalues --- 0.10823 0.12700 0.13833 0.14519 0.15120 Eigenvalues --- 0.15182 0.15255 0.15538 0.15734 0.15767 Eigenvalues --- 0.16028 0.19374 0.32783 0.32869 0.33163 Eigenvalues --- 0.33691 0.34046 0.34203 0.35883 0.36442 Eigenvalues --- 0.36484 0.36534 0.43571 0.45382 0.45947 Eigenvalues --- 0.462711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00116 0.06508 -0.09385 0.03541 0.25784 R6 R7 R8 R9 R10 1 0.09950 0.02676 0.00162 0.00011 0.03538 R11 R12 R13 R14 R15 1 0.00000 0.01343 0.14412 0.01345 0.09931 R16 R17 R18 R19 R20 1 0.14398 -0.00424 -0.00032 0.25774 0.48326 R21 R22 R23 R24 R25 1 0.36671 0.16829 0.36680 0.02650 0.16814 R26 R27 R28 R29 R30 1 0.00116 0.06506 -0.09385 0.00161 0.00011 R31 R32 A1 A2 A3 1 -0.00424 -0.00031 -0.00169 0.02208 -0.00873 A4 A5 A6 A7 A8 1 -0.02996 -0.01805 0.00466 0.02362 0.02811 A9 A10 A11 A12 A13 1 0.02560 -0.00171 0.02207 -0.00871 -0.02998 A14 A15 A16 A17 A18 1 -0.01805 0.00465 0.02361 0.02812 0.02560 D1 D2 D3 D4 D5 1 0.05164 -0.03485 0.11014 0.02365 0.13244 D6 D7 D8 D9 D10 1 -0.14925 0.07664 -0.20506 0.05169 -0.03487 D11 D12 D13 D14 D15 1 0.11017 0.02361 0.13247 -0.14924 0.07670 D16 1 -0.20502 RFO step: Lambda0=3.010721776D-08 Lambda=-3.94338675D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225294 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00002 0.00000 0.00005 0.00005 2.03336 R2 2.65086 0.00214 0.00000 -0.00099 -0.00098 2.64987 R3 2.56952 0.00044 0.00000 -0.00036 -0.00036 2.56915 R4 5.30399 -0.00391 0.00000 -0.00255 -0.00256 5.30143 R5 5.38312 -0.00043 0.00000 0.00015 0.00015 5.38327 R6 5.47139 -0.00025 0.00000 -0.00294 -0.00294 5.46845 R7 5.37803 -0.00072 0.00000 0.00173 0.00173 5.37976 R8 2.03023 0.00207 0.00000 -0.00005 -0.00005 2.03018 R9 2.02878 0.00189 0.00000 0.00010 0.00010 2.02888 R10 5.30399 -0.00391 0.00000 -0.00255 -0.00256 5.30144 R11 4.15740 -0.00894 0.00000 0.00000 0.00000 4.15740 R12 4.94620 -0.00375 0.00000 -0.00320 -0.00320 4.94300 R13 4.81438 -0.00344 0.00000 0.00289 0.00289 4.81727 R14 4.94620 -0.00375 0.00000 -0.00320 -0.00320 4.94300 R15 5.47140 -0.00025 0.00000 -0.00295 -0.00295 5.46845 R16 4.81439 -0.00344 0.00000 0.00289 0.00289 4.81728 R17 2.02872 -0.00035 0.00000 0.00005 0.00005 2.02877 R18 2.02491 0.00021 0.00000 0.00035 0.00035 2.02526 R19 5.38312 -0.00043 0.00000 0.00015 0.00015 5.38327 R20 4.38536 0.00022 0.00000 -0.00086 -0.00086 4.38451 R21 5.07440 0.00072 0.00000 -0.00011 -0.00011 5.07429 R22 4.83146 0.00013 0.00000 -0.00087 -0.00087 4.83059 R23 5.07440 0.00072 0.00000 -0.00011 -0.00010 5.07429 R24 5.37805 -0.00072 0.00000 0.00172 0.00172 5.37977 R25 4.83147 0.00013 0.00000 -0.00088 -0.00088 4.83059 R26 2.03331 0.00002 0.00000 0.00005 0.00005 2.03336 R27 2.65086 0.00214 0.00000 -0.00099 -0.00098 2.64987 R28 2.56952 0.00044 0.00000 -0.00036 -0.00036 2.56915 R29 2.03023 0.00207 0.00000 -0.00005 -0.00005 2.03018 R30 2.02878 0.00189 0.00000 0.00010 0.00010 2.02888 R31 2.02872 -0.00035 0.00000 0.00005 0.00005 2.02877 R32 2.02491 0.00021 0.00000 0.00035 0.00035 2.02526 A1 2.05285 0.00005 0.00000 0.00067 0.00067 2.05353 A2 2.06825 0.00006 0.00000 0.00012 0.00012 2.06837 A3 2.13700 -0.00026 0.00000 -0.00101 -0.00101 2.13599 A4 2.08336 -0.00173 0.00000 -0.00009 -0.00009 2.08327 A5 2.07568 -0.00123 0.00000 0.00048 0.00048 2.07616 A6 2.00232 0.00026 0.00000 0.00028 0.00028 2.00260 A7 2.11116 0.00001 0.00000 -0.00039 -0.00039 2.11077 A8 2.10836 0.00022 0.00000 -0.00016 -0.00016 2.10819 A9 2.01884 -0.00019 0.00000 0.00031 0.00031 2.01915 A10 2.05285 0.00005 0.00000 0.00067 0.00067 2.05353 A11 2.06825 0.00006 0.00000 0.00012 0.00012 2.06838 A12 2.13699 -0.00026 0.00000 -0.00100 -0.00101 2.13599 A13 2.08336 -0.00173 0.00000 -0.00009 -0.00009 2.08327 A14 2.07568 -0.00123 0.00000 0.00048 0.00048 2.07616 A15 2.00232 0.00026 0.00000 0.00028 0.00028 2.00260 A16 2.11117 0.00001 0.00000 -0.00039 -0.00039 2.11077 A17 2.10836 0.00022 0.00000 -0.00016 -0.00016 2.10819 A18 2.01884 -0.00019 0.00000 0.00031 0.00031 2.01915 D1 0.28065 0.00291 0.00000 0.00010 0.00010 0.28075 D2 2.88544 -0.00248 0.00000 0.00153 0.00153 2.88697 D3 -3.10350 0.00225 0.00000 -0.00088 -0.00088 -3.10438 D4 -0.49871 -0.00315 0.00000 0.00055 0.00055 -0.49816 D5 -0.18289 0.00022 0.00000 -0.00103 -0.00103 -0.18392 D6 -2.99363 0.00012 0.00000 -0.00020 -0.00020 -2.99383 D7 -3.07988 0.00090 0.00000 -0.00012 -0.00012 -3.08000 D8 0.39256 0.00080 0.00000 0.00071 0.00071 0.39328 D9 0.28065 0.00291 0.00000 0.00010 0.00010 0.28075 D10 2.88545 -0.00248 0.00000 0.00153 0.00153 2.88697 D11 -3.10350 0.00225 0.00000 -0.00088 -0.00088 -3.10438 D12 -0.49870 -0.00315 0.00000 0.00055 0.00054 -0.49816 D13 -0.18289 0.00022 0.00000 -0.00103 -0.00103 -0.18392 D14 -2.99363 0.00012 0.00000 -0.00020 -0.00020 -2.99383 D15 -3.07988 0.00090 0.00000 -0.00012 -0.00011 -3.08000 D16 0.39256 0.00080 0.00000 0.00071 0.00071 0.39328 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.006660 0.001800 NO RMS Displacement 0.002253 0.001200 NO Predicted change in Energy=-2.037614D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012107 -0.011860 0.004738 2 1 0 -0.003407 -0.014631 1.080706 3 6 0 1.224578 -0.001439 -0.656182 4 1 0 2.115016 -0.256059 -0.111698 5 1 0 1.256132 -0.235090 -1.703613 6 6 0 -1.181390 0.258475 -0.634041 7 1 0 -2.108554 0.299255 -0.094339 8 1 0 -1.266696 0.139812 -1.695752 9 6 0 0.320213 2.498906 -1.550980 10 1 0 0.329464 2.499303 -2.626947 11 6 0 1.511548 2.167208 -0.889911 12 6 0 -0.879217 2.541998 -0.912346 13 1 0 2.437631 2.181466 -1.434284 14 1 0 1.602658 2.384627 0.157527 15 1 0 -1.785015 2.743756 -1.452159 16 1 0 -0.930851 2.678780 0.149357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076007 0.000000 3 C 1.402252 2.127181 0.000000 4 H 2.144258 2.442914 1.074325 0.000000 5 H 2.139328 3.063898 1.073639 1.808954 0.000000 6 C 1.359538 2.098235 2.420068 3.376964 2.707232 7 H 2.121721 2.431234 3.393502 4.259956 3.767812 8 H 2.118647 3.054254 2.703165 3.755252 2.550544 9 C 2.972311 3.653541 2.805399 3.589245 2.893782 10 H 3.653542 4.491921 3.307394 4.136023 3.031198 11 C 2.805398 3.307392 2.200003 2.615724 2.549193 12 C 2.848703 3.357923 3.310687 4.175595 3.591384 13 H 3.589244 4.136021 2.615724 2.791924 2.703372 14 H 2.893779 3.031194 2.549192 2.703371 3.232157 15 H 3.585969 4.147075 4.150581 5.099605 4.264426 16 H 2.846848 2.997002 3.532469 4.237774 4.087423 6 7 8 9 10 6 C 0.000000 7 H 1.073580 0.000000 8 H 1.071722 1.816225 0.000000 9 C 2.848705 3.585970 2.846851 0.000000 10 H 3.357925 4.147077 2.997007 1.076007 0.000000 11 C 3.310687 4.150581 3.532471 1.402253 2.127181 12 C 2.320181 2.685200 2.556240 1.359538 2.098235 13 H 4.175595 5.099605 4.237777 2.144258 2.442915 14 H 3.591383 4.264424 4.087424 2.139328 3.063898 15 H 2.685200 2.814949 2.666180 2.121722 2.431235 16 H 2.556238 2.666179 3.156513 2.118646 3.054254 11 12 13 14 15 11 C 0.000000 12 C 2.420067 0.000000 13 H 1.074325 3.376963 0.000000 14 H 1.073639 2.707231 1.808954 0.000000 15 H 3.393502 1.073580 4.259956 3.767810 0.000000 16 H 2.703164 1.071722 3.755251 2.550542 1.816225 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 -1.452983 -0.010124 -0.312248 2 1 0 -1.812464 -0.001070 -1.326389 3 6 0 -1.070349 1.214467 0.253684 4 1 0 -1.379366 2.130645 -0.214613 5 1 0 -0.936408 1.276335 1.317138 6 6 0 -1.132402 -1.204804 0.251942 7 1 0 -1.388546 -2.129273 -0.230056 8 1 0 -0.900669 -1.273871 1.296029 9 6 0 1.452984 -0.010124 0.312248 10 1 0 1.812466 -0.001070 1.326389 11 6 0 1.070349 1.214467 -0.253684 12 6 0 1.132402 -1.204804 -0.251942 13 1 0 1.379366 2.130645 0.214612 14 1 0 0.936407 1.276334 -1.317137 15 1 0 1.388545 -2.129274 0.230055 16 1 0 0.900667 -1.273870 -1.296029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5487069 3.5410303 2.2787419 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 226.2740134972 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) = -231.614023031 A.U. after 10 cycles Convg = 0.1685D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214769 -0.000026621 0.000027122 2 1 -0.000001063 -0.000004678 -0.000012970 3 6 0.003857185 0.029014937 -0.003012284 4 1 0.000000527 0.000012423 -0.000018303 5 1 -0.000005171 0.000044332 -0.000010468 6 6 -0.000193490 0.000042563 -0.000100278 7 1 -0.000013564 0.000028458 -0.000010418 8 1 -0.000010817 -0.000028962 0.000009572 9 6 0.000214303 -0.000030349 -0.000026884 10 1 0.000000181 0.000004792 0.000012941 11 6 -0.003822369 -0.029019451 0.003012068 12 6 -0.000197851 0.000009187 0.000100116 13 1 -0.000002738 -0.000012130 0.000018330 14 1 -0.000016457 -0.000041443 0.000010556 15 1 -0.000020497 -0.000023923 0.000010393 16 1 -0.000002948 0.000030865 -0.000009493 ------------------------------------------------------------------- Cartesian Forces: Max 0.029019451 RMS 0.006006652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008996774 RMS 0.002004009 Search for a saddle point. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Eigenvalues --- -0.00991 0.00727 0.01623 0.01737 0.01823 Eigenvalues --- 0.02059 0.02153 0.02156 0.02337 0.02377 Eigenvalues --- 0.02436 0.02445 0.02629 0.02699 0.04034 Eigenvalues --- 0.10832 0.12695 0.13834 0.14521 0.15123 Eigenvalues --- 0.15184 0.15310 0.15584 0.15732 0.15765 Eigenvalues --- 0.16030 0.19813 0.32793 0.32872 0.33157 Eigenvalues --- 0.33672 0.34041 0.34239 0.35881 0.36482 Eigenvalues --- 0.36484 0.36567 0.43968 0.45380 0.46268 Eigenvalues --- 0.469351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00063 0.07204 -0.08522 0.07769 0.23824 R6 R7 R8 R9 R10 1 0.14880 -0.01730 0.00220 -0.00072 0.07764 R11 R12 R13 R14 R15 1 0.00000 0.06666 0.08510 0.06667 0.14874 R16 R17 R18 R19 R20 1 0.08509 -0.00374 -0.00269 0.23822 0.48092 R21 R22 R23 R24 R25 1 0.34777 0.18923 0.34777 -0.01738 0.18918 R26 R27 R28 R29 R30 1 0.00064 0.07202 -0.08522 0.00220 -0.00072 R31 R32 A1 A2 A3 1 -0.00374 -0.00268 -0.00734 0.02048 0.00207 A4 A5 A6 A7 A8 1 -0.02951 -0.02288 -0.00009 0.02770 0.02958 A9 A10 A11 A12 A13 1 0.02283 -0.00736 0.02048 0.00210 -0.02951 A14 A15 A16 A17 A18 1 -0.02287 -0.00009 0.02769 0.02958 0.02284 D1 D2 D3 D4 D5 1 0.04504 -0.06174 0.11984 0.01305 0.14773 D6 D7 D8 D9 D10 1 -0.14256 0.07605 -0.21423 0.04503 -0.06174 D11 D12 D13 D14 D15 1 0.11984 0.01307 0.14773 -0.14254 0.07605 D16 1 -0.21423 RFO step: Lambda0=4.363735776D-07 Lambda=-4.81684565D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044528 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R2 2.64987 0.00243 0.00000 0.00043 0.00043 2.65030 R3 2.56915 0.00083 0.00000 -0.00016 -0.00016 2.56900 R4 5.30143 -0.00382 0.00000 0.00049 0.00049 5.30192 R5 5.38327 -0.00045 0.00000 0.00210 0.00210 5.38537 R6 5.46845 -0.00013 0.00000 -0.00054 -0.00054 5.46791 R7 5.37976 -0.00066 0.00000 0.00102 0.00102 5.38078 R8 2.03018 0.00205 0.00000 -0.00002 -0.00002 2.03016 R9 2.02888 0.00189 0.00000 0.00004 0.00004 2.02892 R10 5.30144 -0.00382 0.00000 0.00048 0.00048 5.30192 R11 4.15740 -0.00900 0.00000 0.00000 0.00000 4.15740 R12 4.94300 -0.00367 0.00000 0.00008 0.00008 4.94308 R13 4.81727 -0.00361 0.00000 -0.00080 -0.00080 4.81648 R14 4.94300 -0.00367 0.00000 0.00008 0.00008 4.94308 R15 5.46845 -0.00013 0.00000 -0.00054 -0.00054 5.46791 R16 4.81728 -0.00361 0.00000 -0.00080 -0.00080 4.81648 R17 2.02877 -0.00034 0.00000 0.00005 0.00005 2.02882 R18 2.02526 0.00006 0.00000 -0.00005 -0.00005 2.02521 R19 5.38327 -0.00045 0.00000 0.00210 0.00210 5.38537 R20 4.38451 0.00014 0.00000 0.00380 0.00380 4.38831 R21 5.07429 0.00067 0.00000 0.00235 0.00235 5.07664 R22 4.83059 0.00013 0.00000 0.00215 0.00215 4.83274 R23 5.07429 0.00067 0.00000 0.00235 0.00235 5.07664 R24 5.37977 -0.00066 0.00000 0.00101 0.00101 5.38078 R25 4.83059 0.00013 0.00000 0.00214 0.00214 4.83274 R26 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R27 2.64987 0.00243 0.00000 0.00043 0.00043 2.65030 R28 2.56915 0.00083 0.00000 -0.00016 -0.00016 2.56900 R29 2.03018 0.00205 0.00000 -0.00002 -0.00002 2.03016 R30 2.02888 0.00189 0.00000 0.00004 0.00004 2.02892 R31 2.02877 -0.00034 0.00000 0.00005 0.00005 2.02882 R32 2.02526 0.00006 0.00000 -0.00005 -0.00005 2.02521 A1 2.05353 -0.00010 0.00000 -0.00016 -0.00016 2.05337 A2 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A3 2.13599 -0.00002 0.00000 0.00026 0.00026 2.13625 A4 2.08327 -0.00161 0.00000 0.00017 0.00017 2.08344 A5 2.07616 -0.00134 0.00000 -0.00015 -0.00015 2.07601 A6 2.00260 0.00026 0.00000 0.00013 0.00013 2.00273 A7 2.11077 0.00010 0.00000 0.00033 0.00033 2.11110 A8 2.10819 0.00019 0.00000 0.00019 0.00019 2.10839 A9 2.01915 -0.00025 0.00000 0.00009 0.00009 2.01924 A10 2.05353 -0.00010 0.00000 -0.00016 -0.00016 2.05337 A11 2.06838 0.00000 0.00000 0.00000 0.00000 2.06837 A12 2.13599 -0.00002 0.00000 0.00026 0.00026 2.13625 A13 2.08327 -0.00161 0.00000 0.00017 0.00017 2.08344 A14 2.07616 -0.00134 0.00000 -0.00015 -0.00015 2.07601 A15 2.00260 0.00026 0.00000 0.00013 0.00013 2.00273 A16 2.11077 0.00010 0.00000 0.00033 0.00032 2.11110 A17 2.10819 0.00019 0.00000 0.00019 0.00019 2.10839 A18 2.01915 -0.00025 0.00000 0.00009 0.00009 2.01924 D1 0.28075 0.00289 0.00000 0.00029 0.00029 0.28104 D2 2.88697 -0.00251 0.00000 0.00063 0.00063 2.88760 D3 -3.10438 0.00233 0.00000 0.00077 0.00077 -3.10361 D4 -0.49816 -0.00306 0.00000 0.00111 0.00111 -0.49705 D5 -0.18392 0.00025 0.00000 0.00142 0.00142 -0.18250 D6 -2.99383 0.00015 0.00000 -0.00078 -0.00078 -2.99461 D7 -3.08000 0.00083 0.00000 0.00095 0.00095 -3.07905 D8 0.39328 0.00072 0.00000 -0.00125 -0.00125 0.39203 D9 0.28075 0.00289 0.00000 0.00029 0.00029 0.28104 D10 2.88697 -0.00251 0.00000 0.00063 0.00063 2.88760 D11 -3.10438 0.00233 0.00000 0.00077 0.00077 -3.10361 D12 -0.49816 -0.00306 0.00000 0.00111 0.00111 -0.49705 D13 -0.18392 0.00025 0.00000 0.00142 0.00142 -0.18250 D14 -2.99383 0.00015 0.00000 -0.00078 -0.00078 -2.99461 D15 -3.08000 0.00083 0.00000 0.00095 0.00095 -3.07905 D16 0.39328 0.00072 0.00000 -0.00125 -0.00125 0.39203 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001865 0.001800 NO RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-7.902178D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012149 -0.012022 0.004817 2 1 0 -0.003318 -0.014738 1.080770 3 6 0 1.224758 -0.001461 -0.656166 4 1 0 2.115270 -0.256158 -0.111864 5 1 0 1.256145 -0.234613 -1.703733 6 6 0 -1.181612 0.257513 -0.633794 7 1 0 -2.108748 0.299075 -0.094054 8 1 0 -1.266955 0.139492 -1.695547 9 6 0 0.320215 2.499072 -1.551059 10 1 0 0.329577 2.499380 -2.627011 11 6 0 1.511727 2.167183 -0.889927 12 6 0 -0.879181 2.542985 -0.912593 13 1 0 2.437901 2.181496 -1.434118 14 1 0 1.602548 2.384166 0.157647 15 1 0 -1.785155 2.743980 -1.452444 16 1 0 -0.931018 2.679159 0.149152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.402479 2.127274 0.000000 4 H 2.144558 2.443169 1.074313 0.000000 5 H 2.139453 3.063992 1.073658 1.809035 0.000000 6 C 1.359455 2.098148 2.420369 3.377233 2.707326 7 H 2.121859 2.431363 3.393899 4.260390 3.768075 8 H 2.118663 3.054259 2.703481 3.755534 2.550696 9 C 2.972677 3.653825 2.805654 3.589540 2.893494 10 H 3.653824 4.492131 3.307534 4.136139 3.030790 11 C 2.805654 3.307535 2.200002 2.615765 2.548769 12 C 2.849815 3.358955 3.311573 4.176494 3.591737 13 H 3.589540 4.136140 2.615764 2.791881 2.703113 14 H 2.893496 3.030792 2.548770 2.703115 3.231522 15 H 3.586462 4.147607 4.151033 5.100127 4.264348 16 H 2.847387 2.997603 3.532935 4.238407 4.087412 6 7 8 9 10 6 C 0.000000 7 H 1.073605 0.000000 8 H 1.071696 1.816277 0.000000 9 C 2.849815 3.586462 2.847385 0.000000 10 H 3.358954 4.147606 2.997600 1.075992 0.000000 11 C 3.311573 4.151033 3.532934 1.402480 2.127274 12 C 2.322192 2.686443 2.557375 1.359455 2.098148 13 H 4.176494 5.100127 4.238406 2.144558 2.443169 14 H 3.591737 4.264349 4.087412 2.139453 3.063992 15 H 2.686442 2.815582 2.666644 2.121859 2.431363 16 H 2.557376 2.666646 3.156846 2.118663 3.054259 11 12 13 14 15 11 C 0.000000 12 C 2.420369 0.000000 13 H 1.074313 3.377233 0.000000 14 H 1.073658 2.707326 1.809034 0.000000 15 H 3.393899 1.073605 4.260390 3.768075 0.000000 16 H 2.703481 1.071696 3.755534 2.550696 1.816277 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 1.453155 -0.010159 0.312318 2 1 0 1.812529 -0.000983 1.326481 3 6 0 1.070361 1.214634 -0.253632 4 1 0 1.379365 2.130894 0.214482 5 1 0 0.935967 1.276270 -1.317060 6 6 0 1.133420 -1.204913 -0.251996 7 1 0 1.388825 -2.129456 0.230305 8 1 0 0.901113 -1.274100 -1.295921 9 6 0 -1.453155 -0.010159 -0.312319 10 1 0 -1.812527 -0.000983 -1.326482 11 6 0 -1.070361 1.214634 0.253632 12 6 0 -1.133421 -1.204912 0.251997 13 1 0 -1.379365 2.130895 -0.214482 14 1 0 -0.935968 1.276270 1.317060 15 1 0 -1.388825 -2.129456 -0.230305 16 1 0 -0.901115 -1.274100 1.295922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5478366 3.5392783 2.2778121 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 226.2459498967 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) = -231.614023099 A.U. after 14 cycles Convg = 0.1609D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108122 -0.000032310 -0.000009051 2 1 -0.000005010 -0.000008469 -0.000000121 3 6 0.003828470 0.029246181 -0.003128811 4 1 -0.000011859 -0.000003340 -0.000008180 5 1 -0.000001650 -0.000021904 0.000016468 6 6 -0.000076070 0.000002953 -0.000018136 7 1 0.000020018 -0.000009098 -0.000007001 8 1 -0.000005286 -0.000028478 -0.000002806 9 6 0.000112831 0.000003117 0.000009124 10 1 -0.000002635 0.000009473 0.000000113 11 6 -0.003910224 -0.029235296 0.003128777 12 6 -0.000074177 0.000016929 0.000018107 13 1 -0.000010583 0.000006296 0.000008167 14 1 0.000004087 0.000021525 -0.000016460 15 1 0.000021670 0.000003605 0.000006989 16 1 0.000002296 0.000028818 0.000002821 ------------------------------------------------------------------- Cartesian Forces: Max 0.029246181 RMS 0.006054630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009054248 RMS 0.002016373 Search for a saddle point. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Eigenvalues --- -0.00912 0.00893 0.01624 0.01737 0.01774 Eigenvalues --- 0.02059 0.02128 0.02152 0.02335 0.02376 Eigenvalues --- 0.02435 0.02450 0.02698 0.02770 0.03998 Eigenvalues --- 0.10836 0.12682 0.13835 0.14522 0.15120 Eigenvalues --- 0.15186 0.15310 0.15586 0.15733 0.15766 Eigenvalues --- 0.16030 0.19872 0.32793 0.32879 0.33164 Eigenvalues --- 0.33634 0.34047 0.34275 0.35883 0.36484 Eigenvalues --- 0.36487 0.36609 0.43949 0.45379 0.46269 Eigenvalues --- 0.473891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00007 0.05852 -0.06708 0.06101 0.24315 R6 R7 R8 R9 R10 1 0.14476 0.04678 -0.00337 -0.00417 0.06091 R11 R12 R13 R14 R15 1 0.00000 0.06121 0.11237 0.06126 0.14461 R16 R17 R18 R19 R20 1 0.11233 -0.00923 -0.00248 0.24307 0.47223 R21 R22 R23 R24 R25 1 0.36502 0.22795 0.36503 0.04656 0.22783 R26 R27 R28 R29 R30 1 0.00008 0.05848 -0.06709 -0.00338 -0.00416 R31 R32 A1 A2 A3 1 -0.00922 -0.00246 -0.00638 0.01681 0.00564 A4 A5 A6 A7 A8 1 -0.02679 -0.03036 -0.00096 0.02108 0.02328 A9 A10 A11 A12 A13 1 0.02210 -0.00640 0.01679 0.00569 -0.02679 A14 A15 A16 A17 A18 1 -0.03034 -0.00096 0.02106 0.02329 0.02210 D1 D2 D3 D4 D5 1 0.04473 -0.07385 0.12323 0.00464 0.13743 D6 D7 D8 D9 D10 1 -0.10568 0.06138 -0.18173 0.04472 -0.07382 D11 D12 D13 D14 D15 1 0.12322 0.00468 0.13743 -0.10567 0.06138 D16 1 -0.18172 RFO step: Lambda0=1.525724531D-09 Lambda=-1.10603019D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016708 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.65030 0.00242 0.00000 -0.00018 -0.00018 2.65012 R3 2.56900 0.00068 0.00000 0.00020 0.00020 2.56920 R4 5.30192 -0.00386 0.00000 -0.00012 -0.00013 5.30179 R5 5.38537 -0.00046 0.00000 -0.00010 -0.00010 5.38527 R6 5.46791 -0.00013 0.00000 0.00010 0.00010 5.46801 R7 5.38078 -0.00068 0.00000 0.00070 0.00070 5.38148 R8 2.03016 0.00206 0.00000 -0.00004 -0.00004 2.03011 R9 2.02892 0.00186 0.00000 -0.00003 -0.00003 2.02889 R10 5.30192 -0.00386 0.00000 -0.00012 -0.00013 5.30179 R11 4.15740 -0.00905 0.00000 0.00000 0.00000 4.15740 R12 4.94308 -0.00369 0.00000 0.00006 0.00006 4.94314 R13 4.81648 -0.00359 0.00000 0.00029 0.00029 4.81677 R14 4.94308 -0.00369 0.00000 0.00006 0.00006 4.94314 R15 5.46791 -0.00013 0.00000 0.00010 0.00010 5.46801 R16 4.81648 -0.00359 0.00000 0.00029 0.00029 4.81677 R17 2.02882 -0.00039 0.00000 -0.00005 -0.00005 2.02877 R18 2.02521 0.00008 0.00000 0.00002 0.00002 2.02523 R19 5.38537 -0.00046 0.00000 -0.00010 -0.00010 5.38527 R20 4.38831 0.00018 0.00000 -0.00046 -0.00046 4.38785 R21 5.07664 0.00072 0.00000 0.00005 0.00005 5.07669 R22 4.83274 0.00012 0.00000 0.00033 0.00033 4.83307 R23 5.07664 0.00072 0.00000 0.00005 0.00005 5.07669 R24 5.38078 -0.00068 0.00000 0.00070 0.00070 5.38148 R25 4.83274 0.00012 0.00000 0.00033 0.00033 4.83307 R26 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R27 2.65030 0.00242 0.00000 -0.00018 -0.00018 2.65012 R28 2.56900 0.00068 0.00000 0.00020 0.00020 2.56920 R29 2.03016 0.00206 0.00000 -0.00004 -0.00004 2.03011 R30 2.02892 0.00186 0.00000 -0.00003 -0.00003 2.02889 R31 2.02882 -0.00039 0.00000 -0.00005 -0.00005 2.02877 R32 2.02521 0.00008 0.00000 0.00002 0.00002 2.02523 A1 2.05337 -0.00008 0.00000 0.00003 0.00003 2.05340 A2 2.06837 0.00002 0.00000 -0.00004 -0.00004 2.06833 A3 2.13625 -0.00007 0.00000 0.00000 0.00000 2.13625 A4 2.08344 -0.00166 0.00000 -0.00001 -0.00001 2.08343 A5 2.07601 -0.00133 0.00000 -0.00007 -0.00007 2.07594 A6 2.00273 0.00026 0.00000 -0.00004 -0.00004 2.00269 A7 2.11110 0.00007 0.00000 -0.00011 -0.00011 2.11099 A8 2.10839 0.00020 0.00000 -0.00010 -0.00010 2.10828 A9 2.01924 -0.00023 0.00000 -0.00003 -0.00003 2.01921 A10 2.05337 -0.00008 0.00000 0.00003 0.00003 2.05340 A11 2.06837 0.00002 0.00000 -0.00004 -0.00004 2.06833 A12 2.13625 -0.00007 0.00000 0.00000 0.00000 2.13625 A13 2.08344 -0.00166 0.00000 -0.00001 -0.00001 2.08343 A14 2.07601 -0.00133 0.00000 -0.00007 -0.00007 2.07594 A15 2.00273 0.00026 0.00000 -0.00004 -0.00004 2.00269 A16 2.11110 0.00007 0.00000 -0.00011 -0.00011 2.11099 A17 2.10839 0.00020 0.00000 -0.00010 -0.00010 2.10828 A18 2.01924 -0.00023 0.00000 -0.00003 -0.00003 2.01921 D1 0.28104 0.00293 0.00000 0.00001 0.00001 0.28104 D2 2.88760 -0.00254 0.00000 -0.00023 -0.00024 2.88736 D3 -3.10361 0.00235 0.00000 -0.00002 -0.00002 -3.10363 D4 -0.49705 -0.00312 0.00000 -0.00026 -0.00026 -0.49731 D5 -0.18250 0.00025 0.00000 -0.00030 -0.00030 -0.18280 D6 -2.99461 0.00016 0.00000 0.00058 0.00058 -2.99404 D7 -3.07905 0.00084 0.00000 -0.00028 -0.00028 -3.07933 D8 0.39203 0.00075 0.00000 0.00059 0.00059 0.39262 D9 0.28104 0.00293 0.00000 0.00001 0.00001 0.28104 D10 2.88760 -0.00254 0.00000 -0.00023 -0.00023 2.88736 D11 -3.10361 0.00235 0.00000 -0.00002 -0.00002 -3.10363 D12 -0.49705 -0.00312 0.00000 -0.00026 -0.00026 -0.49731 D13 -0.18250 0.00025 0.00000 -0.00030 -0.00030 -0.18280 D14 -2.99461 0.00016 0.00000 0.00058 0.00058 -2.99404 D15 -3.07905 0.00084 0.00000 -0.00028 -0.00028 -3.07932 D16 0.39203 0.00075 0.00000 0.00059 0.00059 0.39262 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000620 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-9.360776D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4025 -DE/DX = 0.0024 ! ! R3 R(1,6) 1.3595 -DE/DX = 0.0007 ! ! R4 R(1,11) 2.8057 -DE/DX = -0.0039 ! ! R5 R(1,12) 2.8498 -DE/DX = -0.0005 ! ! R6 R(1,14) 2.8935 -DE/DX = -0.0001 ! ! R7 R(1,16) 2.8474 -DE/DX = -0.0007 ! ! R8 R(3,4) 1.0743 -DE/DX = 0.0021 ! ! R9 R(3,5) 1.0737 -DE/DX = 0.0019 ! ! R10 R(3,9) 2.8057 -DE/DX = -0.0039 ! ! R11 R(3,11) 2.2 -DE/DX = -0.0091 ! ! R12 R(3,13) 2.6158 -DE/DX = -0.0037 ! ! R13 R(3,14) 2.5488 -DE/DX = -0.0036 ! ! R14 R(4,11) 2.6158 -DE/DX = -0.0037 ! ! R15 R(5,9) 2.8935 -DE/DX = -0.0001 ! ! R16 R(5,11) 2.5488 -DE/DX = -0.0036 ! ! R17 R(6,7) 1.0736 -DE/DX = -0.0004 ! ! R18 R(6,8) 1.0717 -DE/DX = 0.0001 ! ! R19 R(6,9) 2.8498 -DE/DX = -0.0005 ! ! R20 R(6,12) 2.3222 -DE/DX = 0.0002 ! ! R21 R(6,15) 2.6864 -DE/DX = 0.0007 ! ! R22 R(6,16) 2.5574 -DE/DX = 0.0001 ! ! R23 R(7,12) 2.6864 -DE/DX = 0.0007 ! ! R24 R(8,9) 2.8474 -DE/DX = -0.0007 ! ! R25 R(8,12) 2.5574 -DE/DX = 0.0001 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(9,11) 1.4025 -DE/DX = 0.0024 ! ! R28 R(9,12) 1.3595 -DE/DX = 0.0007 ! ! R29 R(11,13) 1.0743 -DE/DX = 0.0021 ! ! R30 R(11,14) 1.0737 -DE/DX = 0.0019 ! ! R31 R(12,15) 1.0736 -DE/DX = -0.0004 ! ! R32 R(12,16) 1.0717 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 117.6494 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 118.5091 -DE/DX = 0.0 ! ! A3 A(3,1,6) 122.3981 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 119.3725 -DE/DX = -0.0017 ! ! A5 A(1,3,5) 118.9463 -DE/DX = -0.0013 ! ! A6 A(4,3,5) 114.7477 -DE/DX = 0.0003 ! ! A7 A(1,6,7) 120.9571 -DE/DX = 0.0001 ! ! A8 A(1,6,8) 120.8016 -DE/DX = 0.0002 ! ! A9 A(7,6,8) 115.6941 -DE/DX = -0.0002 ! ! A10 A(10,9,11) 117.6494 -DE/DX = -0.0001 ! ! A11 A(10,9,12) 118.5091 -DE/DX = 0.0 ! ! A12 A(11,9,12) 122.3981 -DE/DX = -0.0001 ! ! A13 A(9,11,13) 119.3725 -DE/DX = -0.0017 ! ! A14 A(9,11,14) 118.9463 -DE/DX = -0.0013 ! ! A15 A(13,11,14) 114.7477 -DE/DX = 0.0003 ! ! A16 A(9,12,15) 120.9571 -DE/DX = 0.0001 ! ! A17 A(9,12,16) 120.8016 -DE/DX = 0.0002 ! ! A18 A(15,12,16) 115.6941 -DE/DX = -0.0002 ! ! D1 D(2,1,3,4) 16.1022 -DE/DX = 0.0029 ! ! D2 D(2,1,3,5) 165.4473 -DE/DX = -0.0025 ! ! D3 D(6,1,3,4) -177.8237 -DE/DX = 0.0024 ! ! D4 D(6,1,3,5) -28.4786 -DE/DX = -0.0031 ! ! D5 D(2,1,6,7) -10.4564 -DE/DX = 0.0002 ! ! D6 D(2,1,6,8) -171.5787 -DE/DX = 0.0002 ! ! D7 D(3,1,6,7) -176.4163 -DE/DX = 0.0008 ! ! D8 D(3,1,6,8) 22.4614 -DE/DX = 0.0008 ! ! D9 D(10,9,11,13) 16.1022 -DE/DX = 0.0029 ! ! D10 D(10,9,11,14) 165.4473 -DE/DX = -0.0025 ! ! D11 D(12,9,11,13) -177.8237 -DE/DX = 0.0024 ! ! D12 D(12,9,11,14) -28.4786 -DE/DX = -0.0031 ! ! D13 D(10,9,12,15) -10.4564 -DE/DX = 0.0002 ! ! D14 D(10,9,12,16) -171.5787 -DE/DX = 0.0002 ! ! D15 D(11,9,12,15) -176.4163 -DE/DX = 0.0008 ! ! D16 D(11,9,12,16) 22.4614 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012149 -0.012022 0.004817 2 1 0 -0.003318 -0.014738 1.080770 3 6 0 1.224758 -0.001461 -0.656166 4 1 0 2.115270 -0.256158 -0.111864 5 1 0 1.256145 -0.234613 -1.703733 6 6 0 -1.181612 0.257513 -0.633794 7 1 0 -2.108748 0.299075 -0.094054 8 1 0 -1.266955 0.139492 -1.695547 9 6 0 0.320215 2.499072 -1.551059 10 1 0 0.329577 2.499380 -2.627011 11 6 0 1.511727 2.167183 -0.889927 12 6 0 -0.879181 2.542985 -0.912593 13 1 0 2.437901 2.181496 -1.434118 14 1 0 1.602548 2.384166 0.157647 15 1 0 -1.785155 2.743980 -1.452444 16 1 0 -0.931018 2.679159 0.149152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.402479 2.127274 0.000000 4 H 2.144558 2.443169 1.074313 0.000000 5 H 2.139453 3.063992 1.073658 1.809035 0.000000 6 C 1.359455 2.098148 2.420369 3.377233 2.707326 7 H 2.121859 2.431363 3.393899 4.260390 3.768075 8 H 2.118663 3.054259 2.703481 3.755534 2.550696 9 C 2.972677 3.653825 2.805654 3.589540 2.893494 10 H 3.653824 4.492131 3.307534 4.136139 3.030790 11 C 2.805654 3.307535 2.200002 2.615765 2.548769 12 C 2.849815 3.358955 3.311573 4.176494 3.591737 13 H 3.589540 4.136140 2.615764 2.791881 2.703113 14 H 2.893496 3.030792 2.548770 2.703115 3.231522 15 H 3.586462 4.147607 4.151033 5.100127 4.264348 16 H 2.847387 2.997603 3.532935 4.238407 4.087412 6 7 8 9 10 6 C 0.000000 7 H 1.073605 0.000000 8 H 1.071696 1.816277 0.000000 9 C 2.849815 3.586462 2.847385 0.000000 10 H 3.358954 4.147606 2.997600 1.075992 0.000000 11 C 3.311573 4.151033 3.532934 1.402480 2.127274 12 C 2.322192 2.686443 2.557375 1.359455 2.098148 13 H 4.176494 5.100127 4.238406 2.144558 2.443169 14 H 3.591737 4.264349 4.087412 2.139453 3.063992 15 H 2.686442 2.815582 2.666644 2.121859 2.431363 16 H 2.557376 2.666646 3.156846 2.118663 3.054259 11 12 13 14 15 11 C 0.000000 12 C 2.420369 0.000000 13 H 1.074313 3.377233 0.000000 14 H 1.073658 2.707326 1.809034 0.000000 15 H 3.393899 1.073605 4.260390 3.768075 0.000000 16 H 2.703481 1.071696 3.755534 2.550696 1.816277 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 1.453155 -0.010159 0.312318 2 1 0 1.812529 -0.000983 1.326481 3 6 0 1.070361 1.214634 -0.253632 4 1 0 1.379365 2.130894 0.214482 5 1 0 0.935967 1.276270 -1.317060 6 6 0 1.133420 -1.204913 -0.251996 7 1 0 1.388825 -2.129456 0.230305 8 1 0 0.901113 -1.274100 -1.295921 9 6 0 -1.453155 -0.010159 -0.312319 10 1 0 -1.812527 -0.000983 -1.326482 11 6 0 -1.070361 1.214634 0.253632 12 6 0 -1.133421 -1.204912 0.251997 13 1 0 -1.379365 2.130895 -0.214482 14 1 0 -0.935968 1.276270 1.317060 15 1 0 -1.388825 -2.129456 -0.230305 16 1 0 -0.901115 -1.274100 1.295922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5478366 3.5392783 2.2778121 ********************************************************************** 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 -- -11.17482 -11.17413 -11.16549 -11.16467 -11.15429 Alpha occ. eigenvalues -- -11.15427 -1.08629 -1.04147 -0.93623 -0.88143 Alpha occ. eigenvalues -- -0.75644 -0.74710 -0.65253 -0.63833 -0.60213 Alpha occ. eigenvalues -- -0.58055 -0.52982 -0.51592 -0.50178 -0.49420 Alpha occ. eigenvalues -- -0.47741 -0.31072 -0.29289 Alpha virt. eigenvalues -- 0.14638 0.17657 0.28234 0.28801 0.31396 Alpha virt. eigenvalues -- 0.31465 0.32668 0.32948 0.37618 0.38232 Alpha virt. eigenvalues -- 0.38695 0.38787 0.41596 0.53904 0.53964 Alpha virt. eigenvalues -- 0.58502 0.58972 0.87021 0.87478 0.89119 Alpha virt. eigenvalues -- 0.93210 0.98434 1.00479 1.05132 1.06750 Alpha virt. eigenvalues -- 1.06879 1.07979 1.11443 1.13555 1.17318 Alpha virt. eigenvalues -- 1.23529 1.29905 1.30584 1.31875 1.34139 Alpha virt. eigenvalues -- 1.34876 1.38035 1.40223 1.40693 1.43364 Alpha virt. eigenvalues -- 1.46122 1.51555 1.60529 1.63429 1.66643 Alpha virt. eigenvalues -- 1.75540 1.84429 1.96028 2.21218 2.25155 Alpha virt. eigenvalues -- 2.61788 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266693 0.405221 0.404407 -0.045521 -0.051579 0.475198 2 H 0.405221 0.462601 -0.039583 -0.002056 0.002134 -0.041297 3 C 0.404407 -0.039583 5.287951 0.388229 0.394280 -0.103415 4 H -0.045521 -0.002056 0.388229 0.474394 -0.023838 0.003040 5 H -0.051579 0.002134 0.394280 -0.023838 0.472992 0.000824 6 C 0.475198 -0.041297 -0.103415 0.003040 0.000824 5.284625 7 H -0.047584 -0.002097 0.002883 -0.000056 -0.000011 0.391811 8 H -0.052478 0.002199 0.000255 -0.000006 0.001792 0.399524 9 C -0.032832 0.000023 -0.034778 0.000480 -0.002604 -0.027487 10 H 0.000023 0.000003 0.000266 -0.000006 0.000214 0.000002 11 C -0.034778 0.000266 0.144809 -0.008011 -0.011235 -0.015239 12 C -0.027487 0.000002 -0.015239 0.000114 0.000289 0.049997 13 H 0.000480 -0.000006 -0.008011 0.000048 -0.000127 0.000114 14 H -0.002604 0.000214 -0.011235 -0.000127 0.000447 0.000289 15 H 0.000347 -0.000004 0.000079 0.000000 -0.000003 -0.003186 16 H -0.003261 0.000238 0.000245 -0.000004 0.000004 -0.007978 7 8 9 10 11 12 1 C -0.047584 -0.052478 -0.032832 0.000023 -0.034778 -0.027487 2 H -0.002097 0.002199 0.000023 0.000003 0.000266 0.000002 3 C 0.002883 0.000255 -0.034778 0.000266 0.144809 -0.015239 4 H -0.000056 -0.000006 0.000480 -0.000006 -0.008011 0.000114 5 H -0.000011 0.001792 -0.002604 0.000214 -0.011235 0.000289 6 C 0.391811 0.399524 -0.027487 0.000002 -0.015239 0.049997 7 H 0.468553 -0.023177 0.000347 -0.000004 0.000079 -0.003186 8 H -0.023177 0.464773 -0.003261 0.000238 0.000245 -0.007979 9 C 0.000347 -0.003261 5.266693 0.405221 0.404407 0.475198 10 H -0.000004 0.000238 0.405221 0.462601 -0.039583 -0.041297 11 C 0.000079 0.000245 0.404407 -0.039583 5.287951 -0.103415 12 C -0.003186 -0.007979 0.475198 -0.041297 -0.103415 5.284625 13 H 0.000000 -0.000004 -0.045521 -0.002056 0.388229 0.003040 14 H -0.000003 0.000004 -0.051579 0.002134 0.394280 0.000824 15 H -0.000042 -0.000186 -0.047584 -0.002097 0.002883 0.391811 16 H -0.000186 0.000403 -0.052478 0.002199 0.000255 0.399524 13 14 15 16 1 C 0.000480 -0.002604 0.000347 -0.003261 2 H -0.000006 0.000214 -0.000004 0.000238 3 C -0.008011 -0.011235 0.000079 0.000245 4 H 0.000048 -0.000127 0.000000 -0.000004 5 H -0.000127 0.000447 -0.000003 0.000004 6 C 0.000114 0.000289 -0.003186 -0.007978 7 H 0.000000 -0.000003 -0.000042 -0.000186 8 H -0.000004 0.000004 -0.000186 0.000403 9 C -0.045521 -0.051579 -0.047584 -0.052478 10 H -0.002056 0.002134 -0.002097 0.002199 11 C 0.388229 0.394280 0.002883 0.000255 12 C 0.003040 0.000824 0.391811 0.399524 13 H 0.474394 -0.023838 -0.000056 -0.000006 14 H -0.023838 0.472992 -0.000011 0.001792 15 H -0.000056 -0.000011 0.468553 -0.023177 16 H -0.000006 0.001792 -0.023177 0.464773 Mulliken atomic charges: 1 1 C -0.254247 2 H 0.212142 3 C -0.411144 4 H 0.213318 5 H 0.216423 6 C -0.406823 7 H 0.212673 8 H 0.217658 9 C -0.254247 10 H 0.212142 11 C -0.411144 12 C -0.406823 13 H 0.213318 14 H 0.216423 15 H 0.212673 16 H 0.217658 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.042105 2 H 0.000000 3 C 0.018598 4 H 0.000000 5 H 0.000000 6 C 0.023507 7 H 0.000000 8 H 0.000000 9 C -0.042105 10 H 0.000000 11 C 0.018598 12 C 0.023507 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 604.5828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0101 Z= 0.0000 Tot= 0.0101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7860 YY= -35.6724 ZZ= -36.5647 XY= 0.0000 XZ= 1.9046 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1116 YY= 3.0020 ZZ= 2.1096 XY= 0.0000 XZ= 1.9046 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.8818 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.0058 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0598 YYZ= 0.0000 XYZ= -0.2323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -456.1968 YYYY= -308.4759 ZZZZ= -87.2798 XXXY= 0.0000 XXXZ= 13.9388 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6552 ZZZY= 0.0000 XXYY= -118.3796 XXZZ= -80.8275 YYZZ= -68.8746 XXYZ= 0.0000 YYXZ= 4.1760 ZZXY= 0.0000 N-N= 2.262459498967D+02 E-N=-9.907346018551D+02 KE= 2.310805040183D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,5,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 C,3,B8,1,A7,6,D6,0 H,9,B9,3,A8,1,D7,0 C,9,B10,3,A9,1,D8,0 C,9,B11,3,A10,1,D9,0 H,11,B12,9,A11,3,D10,0 H,11,B13,9,A12,3,D11,0 H,12,B14,9,A13,3,D12,0 H,12,B15,9,A14,3,D13,0 Variables: B1=1.0759925 B2=1.40247947 B3=1.07431252 B4=1.07365776 B5=1.35945482 B6=1.07360457 B7=1.07169611 B8=2.80565405 B9=1.07599249 B10=1.40247952 B11=1.35945483 B12=1.07431252 B13=1.07365778 B14=1.07360452 B15=1.07169611 A1=117.64939273 A2=119.37252673 A3=118.9463447 A4=122.39813724 A5=120.95709587 A6=120.80158464 A7=82.68628145 A8=108.44522755 A9=50.56731638 A10=99.40611605 A11=119.37252384 A12=118.94634013 A13=120.95709482 A14=120.80158239 D1=16.10215653 D2=165.44726682 D3=-28.47861063 D4=-176.41631401 D5=22.46138848 D6=50.23591518 D7=-123.49346106 D8=125.46300503 D9=0.92664041 D10=107.91477008 D11=-102.74015766 D12=-127.51775023 D13=71.35995755 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|18-Feb-2009|0||# opt=(ts,modre dundant) freq hf/3-21g geom=connectivity||Chair TS Derivative||0,1|C,- 0.0121489243,-0.0120219331,0.0048170406|H,-0.0033182427,-0.0147380407, 1.0807698799|C,1.2247577335,-0.0014605924,-0.6561663557|H,2.1152698733 ,-0.2561579484,-0.1118642563|H,1.2561446906,-0.2346131747,-1.703732925 9|C,-1.1816121744,0.2575133211,-0.633793841|H,-2.1087478414,0.29907473 15,-0.0940542112|H,-1.2669547224,0.1394921293,-1.6955472017|C,0.320214 5002,2.4990720779,-1.5510588512|H,0.3295769004,2.4993798349,-2.6270105 694|C,1.5117271647,2.1671825045,-0.8899267251|C,-0.8791811859,2.542985 2613,-0.9125926807|H,2.4379013597,2.1814955351,-1.4341177652|H,1.60254 7976,2.3841657356,0.1576470817|H,-1.7851545077,2.7439803455,-1.4524444 973|H,-0.9310183933,2.6791594963,0.1491521273||Version=IA32W-G03RevE.0 1|State=1-A|HF=-231.6140231|RMSD=1.609e-009|RMSF=6.055e-003|Thermal=0. |Dipole=0.0039427,-0.0005215,0.0000002|PG=C01 [X(C6H10)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 18 16:32:33 2009. 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; ------------------- Chair TS Derivative ------------------- Redundant internal coordinates taken from checkpoint file: chair_ts_derivative.chk Charge = 0 Multiplicity = 1 C,0,-0.0121489243,-0.0120219331,0.0048170406 H,0,-0.0033182427,-0.0147380407,1.0807698799 C,0,1.2247577335,-0.0014605924,-0.6561663557 H,0,2.1152698733,-0.2561579484,-0.1118642563 H,0,1.2561446906,-0.2346131747,-1.7037329259 C,0,-1.1816121744,0.2575133211,-0.633793841 H,0,-2.1087478414,0.2990747315,-0.0940542112 H,0,-1.2669547224,0.1394921293,-1.6955472017 C,0,0.3202145002,2.4990720779,-1.5510588512 H,0,0.3295769004,2.4993798349,-2.6270105694 C,0,1.5117271647,2.1671825045,-0.8899267251 C,0,-0.8791811859,2.5429852613,-0.9125926807 H,0,2.4379013597,2.1814955351,-1.4341177652 H,0,1.602547976,2.3841657356,0.1576470817 H,0,-1.7851545077,2.7439803455,-1.4524444973 H,0,-0.9310183933,2.6791594963,0.1491521273 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4025 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3595 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.8057 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.8498 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.8935 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.8474 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0737 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.8057 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.2 frozen, calculate D2E/DX2 analyt! ! R12 R(3,13) 2.6158 calculate D2E/DX2 analytically ! ! R13 R(3,14) 2.5488 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.6158 calculate D2E/DX2 analytically ! ! R15 R(5,9) 2.8935 calculate D2E/DX2 analytically ! ! R16 R(5,11) 2.5488 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0736 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0717 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.8498 calculate D2E/DX2 analytically ! ! R20 R(6,12) 2.3222 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.6864 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.5574 calculate D2E/DX2 analytically ! ! R23 R(7,12) 2.6864 calculate D2E/DX2 analytically ! ! R24 R(8,9) 2.8474 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.5574 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.4025 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.3595 calculate D2E/DX2 analytically ! ! R29 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R30 R(11,14) 1.0737 calculate D2E/DX2 analytically ! ! R31 R(12,15) 1.0736 calculate D2E/DX2 analytically ! ! R32 R(12,16) 1.0717 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6494 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.5091 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 122.3981 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.3725 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.9463 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 114.7477 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 120.9571 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 120.8016 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 115.6941 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.6494 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.5091 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 122.3981 calculate D2E/DX2 analytically ! ! A13 A(9,11,13) 119.3725 calculate D2E/DX2 analytically ! ! A14 A(9,11,14) 118.9463 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 114.7477 calculate D2E/DX2 analytically ! ! A16 A(9,12,15) 120.9571 calculate D2E/DX2 analytically ! ! A17 A(9,12,16) 120.8016 calculate D2E/DX2 analytically ! ! A18 A(15,12,16) 115.6941 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 16.1022 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 165.4473 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -177.8237 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -28.4786 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -10.4564 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -171.5787 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -176.4163 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 22.4614 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,13) 16.1022 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,14) 165.4473 calculate D2E/DX2 analytically ! ! D11 D(12,9,11,13) -177.8237 calculate D2E/DX2 analytically ! ! D12 D(12,9,11,14) -28.4786 calculate D2E/DX2 analytically ! ! D13 D(10,9,12,15) -10.4564 calculate D2E/DX2 analytically ! ! D14 D(10,9,12,16) -171.5787 calculate D2E/DX2 analytically ! ! D15 D(11,9,12,15) -176.4163 calculate D2E/DX2 analytically ! ! D16 D(11,9,12,16) 22.4614 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 -0.012149 -0.012022 0.004817 2 1 0 -0.003318 -0.014738 1.080770 3 6 0 1.224758 -0.001461 -0.656166 4 1 0 2.115270 -0.256158 -0.111864 5 1 0 1.256145 -0.234613 -1.703733 6 6 0 -1.181612 0.257513 -0.633794 7 1 0 -2.108748 0.299075 -0.094054 8 1 0 -1.266955 0.139492 -1.695547 9 6 0 0.320215 2.499072 -1.551059 10 1 0 0.329577 2.499380 -2.627011 11 6 0 1.511727 2.167183 -0.889927 12 6 0 -0.879181 2.542985 -0.912593 13 1 0 2.437901 2.181496 -1.434118 14 1 0 1.602548 2.384166 0.157647 15 1 0 -1.785155 2.743980 -1.452444 16 1 0 -0.931018 2.679159 0.149152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.402479 2.127274 0.000000 4 H 2.144558 2.443169 1.074313 0.000000 5 H 2.139453 3.063992 1.073658 1.809035 0.000000 6 C 1.359455 2.098148 2.420369 3.377233 2.707326 7 H 2.121859 2.431363 3.393899 4.260390 3.768075 8 H 2.118663 3.054259 2.703481 3.755534 2.550696 9 C 2.972677 3.653825 2.805654 3.589540 2.893494 10 H 3.653824 4.492131 3.307534 4.136139 3.030790 11 C 2.805654 3.307535 2.200002 2.615765 2.548769 12 C 2.849815 3.358955 3.311573 4.176494 3.591737 13 H 3.589540 4.136140 2.615764 2.791881 2.703113 14 H 2.893496 3.030792 2.548770 2.703115 3.231522 15 H 3.586462 4.147607 4.151033 5.100127 4.264348 16 H 2.847387 2.997603 3.532935 4.238407 4.087412 6 7 8 9 10 6 C 0.000000 7 H 1.073605 0.000000 8 H 1.071696 1.816277 0.000000 9 C 2.849815 3.586462 2.847385 0.000000 10 H 3.358954 4.147606 2.997600 1.075992 0.000000 11 C 3.311573 4.151033 3.532934 1.402480 2.127274 12 C 2.322192 2.686443 2.557375 1.359455 2.098148 13 H 4.176494 5.100127 4.238406 2.144558 2.443169 14 H 3.591737 4.264349 4.087412 2.139453 3.063992 15 H 2.686442 2.815582 2.666644 2.121859 2.431363 16 H 2.557376 2.666646 3.156846 2.118663 3.054259 11 12 13 14 15 11 C 0.000000 12 C 2.420369 0.000000 13 H 1.074313 3.377233 0.000000 14 H 1.073658 2.707326 1.809034 0.000000 15 H 3.393899 1.073605 4.260390 3.768075 0.000000 16 H 2.703481 1.071696 3.755534 2.550696 1.816277 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 1.453155 -0.010159 0.312318 2 1 0 1.812529 -0.000983 1.326481 3 6 0 1.070361 1.214634 -0.253632 4 1 0 1.379365 2.130894 0.214482 5 1 0 0.935967 1.276270 -1.317060 6 6 0 1.133420 -1.204913 -0.251996 7 1 0 1.388825 -2.129456 0.230305 8 1 0 0.901113 -1.274100 -1.295921 9 6 0 -1.453155 -0.010159 -0.312319 10 1 0 -1.812527 -0.000983 -1.326482 11 6 0 -1.070361 1.214634 0.253632 12 6 0 -1.133421 -1.204912 0.251997 13 1 0 -1.379365 2.130895 -0.214482 14 1 0 -0.935968 1.276270 1.317060 15 1 0 -1.388825 -2.129456 -0.230305 16 1 0 -0.901115 -1.274100 1.295922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5478366 3.5392783 2.2778121 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 226.2459498967 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_ts_derivative.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) = -231.614023099 A.U. after 1 cycles Convg = 0.1817D-09 -V/T = 2.0023 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 1.06D-15 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 26 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.69D-15 Conv= 1.00D-12. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 65.77 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 -- -11.17482 -11.17413 -11.16549 -11.16467 -11.15429 Alpha occ. eigenvalues -- -11.15427 -1.08629 -1.04147 -0.93623 -0.88143 Alpha occ. eigenvalues -- -0.75644 -0.74710 -0.65253 -0.63833 -0.60213 Alpha occ. eigenvalues -- -0.58055 -0.52982 -0.51592 -0.50178 -0.49420 Alpha occ. eigenvalues -- -0.47741 -0.31072 -0.29289 Alpha virt. eigenvalues -- 0.14638 0.17657 0.28234 0.28801 0.31396 Alpha virt. eigenvalues -- 0.31465 0.32668 0.32948 0.37618 0.38232 Alpha virt. eigenvalues -- 0.38695 0.38787 0.41596 0.53904 0.53964 Alpha virt. eigenvalues -- 0.58502 0.58972 0.87021 0.87478 0.89119 Alpha virt. eigenvalues -- 0.93210 0.98434 1.00479 1.05132 1.06750 Alpha virt. eigenvalues -- 1.06879 1.07979 1.11443 1.13555 1.17318 Alpha virt. eigenvalues -- 1.23529 1.29905 1.30584 1.31875 1.34139 Alpha virt. eigenvalues -- 1.34876 1.38035 1.40223 1.40693 1.43364 Alpha virt. eigenvalues -- 1.46122 1.51555 1.60529 1.63429 1.66643 Alpha virt. eigenvalues -- 1.75540 1.84429 1.96028 2.21218 2.25155 Alpha virt. eigenvalues -- 2.61788 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266693 0.405221 0.404407 -0.045521 -0.051579 0.475198 2 H 0.405221 0.462601 -0.039583 -0.002056 0.002134 -0.041297 3 C 0.404407 -0.039583 5.287951 0.388229 0.394280 -0.103415 4 H -0.045521 -0.002056 0.388229 0.474394 -0.023838 0.003040 5 H -0.051579 0.002134 0.394280 -0.023838 0.472992 0.000824 6 C 0.475198 -0.041297 -0.103415 0.003040 0.000824 5.284625 7 H -0.047584 -0.002097 0.002883 -0.000056 -0.000011 0.391811 8 H -0.052478 0.002199 0.000255 -0.000006 0.001792 0.399524 9 C -0.032832 0.000023 -0.034778 0.000480 -0.002604 -0.027487 10 H 0.000023 0.000003 0.000266 -0.000006 0.000214 0.000002 11 C -0.034778 0.000266 0.144809 -0.008011 -0.011235 -0.015239 12 C -0.027487 0.000002 -0.015239 0.000114 0.000289 0.049997 13 H 0.000480 -0.000006 -0.008011 0.000048 -0.000127 0.000114 14 H -0.002604 0.000214 -0.011235 -0.000127 0.000447 0.000289 15 H 0.000347 -0.000004 0.000079 0.000000 -0.000003 -0.003186 16 H -0.003261 0.000238 0.000245 -0.000004 0.000004 -0.007978 7 8 9 10 11 12 1 C -0.047584 -0.052478 -0.032832 0.000023 -0.034778 -0.027487 2 H -0.002097 0.002199 0.000023 0.000003 0.000266 0.000002 3 C 0.002883 0.000255 -0.034778 0.000266 0.144809 -0.015239 4 H -0.000056 -0.000006 0.000480 -0.000006 -0.008011 0.000114 5 H -0.000011 0.001792 -0.002604 0.000214 -0.011235 0.000289 6 C 0.391811 0.399524 -0.027487 0.000002 -0.015239 0.049997 7 H 0.468553 -0.023177 0.000347 -0.000004 0.000079 -0.003186 8 H -0.023177 0.464773 -0.003261 0.000238 0.000245 -0.007979 9 C 0.000347 -0.003261 5.266693 0.405221 0.404407 0.475198 10 H -0.000004 0.000238 0.405221 0.462601 -0.039583 -0.041297 11 C 0.000079 0.000245 0.404407 -0.039583 5.287951 -0.103415 12 C -0.003186 -0.007979 0.475198 -0.041297 -0.103415 5.284625 13 H 0.000000 -0.000004 -0.045521 -0.002056 0.388229 0.003040 14 H -0.000003 0.000004 -0.051579 0.002134 0.394280 0.000824 15 H -0.000042 -0.000186 -0.047584 -0.002097 0.002883 0.391811 16 H -0.000186 0.000403 -0.052478 0.002199 0.000255 0.399524 13 14 15 16 1 C 0.000480 -0.002604 0.000347 -0.003261 2 H -0.000006 0.000214 -0.000004 0.000238 3 C -0.008011 -0.011235 0.000079 0.000245 4 H 0.000048 -0.000127 0.000000 -0.000004 5 H -0.000127 0.000447 -0.000003 0.000004 6 C 0.000114 0.000289 -0.003186 -0.007978 7 H 0.000000 -0.000003 -0.000042 -0.000186 8 H -0.000004 0.000004 -0.000186 0.000403 9 C -0.045521 -0.051579 -0.047584 -0.052478 10 H -0.002056 0.002134 -0.002097 0.002199 11 C 0.388229 0.394280 0.002883 0.000255 12 C 0.003040 0.000824 0.391811 0.399524 13 H 0.474394 -0.023838 -0.000056 -0.000006 14 H -0.023838 0.472992 -0.000011 0.001792 15 H -0.000056 -0.000011 0.468553 -0.023177 16 H -0.000006 0.001792 -0.023177 0.464773 Mulliken atomic charges: 1 1 C -0.254247 2 H 0.212142 3 C -0.411144 4 H 0.213318 5 H 0.216423 6 C -0.406823 7 H 0.212673 8 H 0.217658 9 C -0.254247 10 H 0.212142 11 C -0.411144 12 C -0.406823 13 H 0.213318 14 H 0.216423 15 H 0.212673 16 H 0.217658 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.042105 2 H 0.000000 3 C 0.018598 4 H 0.000000 5 H 0.000000 6 C 0.023507 7 H 0.000000 8 H 0.000000 9 C -0.042105 10 H 0.000000 11 C 0.018598 12 C 0.023507 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.148153 2 H 0.021803 3 C 0.089645 4 H -0.008352 5 H -0.014815 6 C 0.036003 7 H 0.020652 8 H 0.003217 9 C -0.148153 10 H 0.021803 11 C 0.089645 12 C 0.036003 13 H -0.008352 14 H -0.014815 15 H 0.020652 16 H 0.003217 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.126351 2 H 0.000000 3 C 0.066479 4 H 0.000000 5 H 0.000000 6 C 0.059872 7 H 0.000000 8 H 0.000000 9 C -0.126351 10 H 0.000000 11 C 0.066479 12 C 0.059872 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 604.5828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0101 Z= 0.0000 Tot= 0.0101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7860 YY= -35.6724 ZZ= -36.5647 XY= 0.0000 XZ= 1.9046 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1116 YY= 3.0020 ZZ= 2.1096 XY= 0.0000 XZ= 1.9046 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.8818 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.0058 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0598 YYZ= 0.0000 XYZ= -0.2323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -456.1968 YYYY= -308.4759 ZZZZ= -87.2798 XXXY= 0.0000 XXXZ= 13.9388 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6552 ZZZY= 0.0000 XXYY= -118.3796 XXZZ= -80.8275 YYZZ= -68.8746 XXYZ= 0.0000 YYXZ= 4.1760 ZZXY= 0.0000 N-N= 2.262459498967D+02 E-N=-9.907346018135D+02 KE= 2.310805040029D+02 Exact polarizability: 70.752 0.000 75.227 0.743 0.000 51.346 Approx polarizability: 64.046 0.000 74.698 4.051 0.000 46.412 Full mass-weighted force constant matrix: Low frequencies --- -671.3986 0.0004 0.0005 0.0009 3.5287 63.5417 Low frequencies --- 68.2600 201.4473 283.5434 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.7866712 2.2385442 0.5040049 Diagonal vibrational hyperpolarizability: -0.0000755 23.3269528 -0.0000090 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 -- -671.3971 197.5150 283.4955 Red. masses -- 10.2693 2.3289 5.9296 Frc consts -- 2.7274 0.0535 0.2808 IR Inten -- 0.0001 1.2653 0.1820 Raman Activ -- 51.2599 0.5319 88.6022 Depolar (P) -- 0.2374 0.3522 0.2444 Depolar (U) -- 0.3837 0.5209 0.3928 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 -0.01 -0.01 -0.06 0.00 0.19 -0.01 -0.01 2 1 -0.05 0.04 0.01 -0.02 -0.22 0.01 0.23 -0.02 -0.02 3 6 0.49 -0.07 -0.07 0.03 0.03 0.16 0.28 0.01 -0.02 4 1 0.07 0.01 0.03 0.00 -0.05 0.34 0.22 0.00 0.03 5 1 -0.10 -0.04 0.02 0.16 0.20 0.15 0.20 0.03 0.00 6 6 -0.40 -0.04 0.05 -0.05 0.03 -0.16 0.33 -0.01 -0.05 7 1 -0.15 0.00 0.01 -0.04 -0.05 -0.32 0.32 -0.01 -0.05 8 1 0.16 -0.04 -0.08 -0.12 0.20 -0.16 0.17 0.01 -0.02 9 6 0.00 0.11 0.01 0.01 -0.06 0.00 -0.19 -0.01 0.01 10 1 0.05 0.04 -0.01 0.02 -0.22 -0.01 -0.23 -0.02 0.02 11 6 -0.49 -0.07 0.07 -0.03 0.03 -0.16 -0.28 0.01 0.02 12 6 0.40 -0.04 -0.05 0.05 0.03 0.16 -0.33 -0.01 0.05 13 1 -0.07 0.01 -0.03 0.00 -0.05 -0.34 -0.22 0.00 -0.03 14 1 0.10 -0.04 -0.02 -0.16 0.20 -0.15 -0.20 0.03 0.00 15 1 0.15 0.00 -0.01 0.04 -0.05 0.32 -0.32 -0.01 0.05 16 1 -0.16 -0.04 0.08 0.12 0.20 0.16 -0.17 0.01 0.02 4 5 6 A A A Frequencies -- 356.7094 395.4207 486.8265 Red. masses -- 4.0688 1.8905 2.0743 Frc consts -- 0.3050 0.1742 0.2896 IR Inten -- 0.6118 3.0682 0.0346 Raman Activ -- 26.8680 0.3449 29.3277 Depolar (P) -- 0.7500 0.7500 0.6401 Depolar (U) -- 0.8571 0.8571 0.7805 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 -0.02 -0.12 0.01 0.10 0.13 0.00 -0.08 2 1 0.14 0.10 -0.05 -0.46 0.00 0.22 0.41 0.00 -0.18 3 6 0.17 0.15 -0.02 0.08 0.00 -0.05 -0.03 0.05 0.09 4 1 0.15 0.13 0.04 0.01 0.02 -0.05 0.00 -0.02 0.22 5 1 0.19 0.20 -0.02 0.27 -0.09 -0.08 -0.05 0.24 0.11 6 6 -0.21 0.16 0.04 0.04 0.05 -0.04 -0.05 -0.05 0.10 7 1 -0.24 0.12 -0.02 -0.09 0.01 -0.05 0.04 0.02 0.19 8 1 -0.31 0.20 0.06 0.26 0.14 -0.10 -0.18 -0.21 0.14 9 6 0.05 -0.12 -0.02 -0.12 -0.01 0.10 -0.13 0.00 0.08 10 1 0.14 -0.10 -0.05 -0.46 0.00 0.22 -0.41 0.00 0.18 11 6 0.17 -0.15 -0.02 0.08 0.00 -0.05 0.03 0.05 -0.09 12 6 -0.21 -0.16 0.04 0.04 -0.05 -0.04 0.05 -0.05 -0.10 13 1 0.15 -0.13 0.04 0.01 -0.02 -0.05 0.00 -0.02 -0.22 14 1 0.19 -0.20 -0.02 0.27 0.09 -0.08 0.05 0.24 -0.11 15 1 -0.24 -0.12 -0.02 -0.09 -0.01 -0.05 -0.04 0.02 -0.19 16 1 -0.31 -0.20 0.06 0.26 -0.14 -0.10 0.18 -0.21 -0.14 7 8 9 A A A Frequencies -- 498.0737 501.1462 823.7089 Red. masses -- 1.6993 2.0441 1.3418 Frc consts -- 0.2484 0.3025 0.5364 IR Inten -- 5.7819 0.2491 49.0492 Raman Activ -- 0.1806 15.4312 0.3874 Depolar (P) -- 0.7500 0.3739 0.7500 Depolar (U) -- 0.8571 0.5443 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.10 0.14 0.00 0.10 0.11 0.00 -0.02 2 1 0.20 -0.01 0.04 0.33 0.00 0.03 -0.21 -0.01 0.10 3 6 -0.04 -0.09 -0.02 -0.03 -0.09 0.01 -0.03 -0.01 0.01 4 1 -0.01 0.03 -0.29 -0.05 0.03 -0.22 -0.19 0.04 0.01 5 1 -0.15 -0.35 -0.02 -0.11 -0.32 0.01 -0.07 -0.02 0.01 6 6 -0.02 0.08 -0.03 -0.04 0.09 0.01 -0.02 0.02 -0.01 7 1 -0.01 -0.04 -0.27 -0.05 -0.03 -0.22 -0.50 0.00 0.20 8 1 -0.12 0.33 -0.02 -0.16 0.32 0.02 0.30 -0.06 -0.08 9 6 0.07 0.00 0.10 -0.14 0.00 -0.10 0.11 0.00 -0.02 10 1 0.20 0.01 0.04 -0.33 0.00 -0.03 -0.21 0.01 0.10 11 6 -0.04 0.09 -0.02 0.03 -0.09 -0.01 -0.03 0.01 0.01 12 6 -0.02 -0.08 -0.03 0.04 0.09 -0.01 -0.02 -0.02 -0.01 13 1 -0.01 -0.03 -0.29 0.05 0.03 0.22 -0.19 -0.04 0.01 14 1 -0.15 0.35 -0.02 0.11 -0.32 -0.01 -0.07 0.02 0.01 15 1 -0.01 0.04 -0.27 0.05 -0.03 0.22 -0.50 0.00 0.20 16 1 -0.12 -0.33 -0.02 0.16 0.32 -0.02 0.30 0.06 -0.08 10 11 12 A A A Frequencies -- 825.4167 845.9625 854.9350 Red. masses -- 1.3578 1.1450 1.1469 Frc consts -- 0.5451 0.4828 0.4939 IR Inten -- 0.0473 18.2965 1.2206 Raman Activ -- 10.7920 7.0970 0.2385 Depolar (P) -- 0.6989 0.3731 0.7500 Depolar (U) -- 0.8228 0.5434 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 0.04 -0.02 0.05 0.00 -0.04 0.01 -0.01 2 1 0.27 -0.01 -0.10 0.06 0.08 -0.03 0.03 -0.02 -0.04 3 6 0.02 0.04 0.01 -0.01 -0.05 0.02 0.03 0.03 0.04 4 1 0.37 0.00 -0.15 -0.38 0.01 0.14 0.40 0.06 -0.25 5 1 -0.06 -0.05 0.01 -0.21 0.01 0.05 -0.41 -0.14 0.09 6 6 0.00 -0.02 0.02 0.00 -0.02 -0.01 0.00 0.01 -0.02 7 1 0.34 -0.01 -0.14 0.47 0.04 -0.14 -0.06 0.06 0.12 8 1 -0.30 0.03 0.09 0.17 -0.01 -0.05 0.18 -0.11 -0.05 9 6 0.11 -0.01 -0.04 0.02 0.05 0.00 -0.04 -0.01 -0.01 10 1 -0.27 -0.01 0.10 -0.06 0.08 0.03 0.03 0.02 -0.04 11 6 -0.02 0.04 -0.01 0.01 -0.05 -0.02 0.03 -0.03 0.04 12 6 0.00 -0.02 -0.02 0.00 -0.02 0.01 0.00 -0.01 -0.02 13 1 -0.37 0.00 0.15 0.38 0.01 -0.14 0.40 -0.06 -0.25 14 1 0.06 -0.05 -0.01 0.21 0.01 -0.05 -0.41 0.14 0.09 15 1 -0.34 -0.01 0.14 -0.47 0.04 0.14 -0.06 -0.06 0.12 16 1 0.30 0.03 -0.09 -0.17 -0.01 0.05 0.18 0.11 -0.05 13 14 15 A A A Frequencies -- 952.4028 1078.4340 1079.4171 Red. masses -- 1.1834 1.1322 1.1144 Frc consts -- 0.6325 0.7758 0.7650 IR Inten -- 9.8891 0.1263 0.3198 Raman Activ -- 2.4203 2.8602 2.3735 Depolar (P) -- 0.6622 0.7462 0.7500 Depolar (U) -- 0.7967 0.8546 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 -0.01 0.00 0.00 0.01 0.00 2 1 -0.04 0.10 0.01 -0.01 0.21 0.01 0.01 -0.25 0.00 3 6 0.01 -0.02 -0.08 -0.02 0.01 -0.03 0.01 0.00 0.04 4 1 -0.23 -0.07 0.19 0.22 -0.13 0.10 -0.21 0.15 -0.13 5 1 0.41 0.16 -0.12 -0.17 0.27 0.00 0.20 -0.29 0.00 6 6 0.00 0.01 0.04 0.00 -0.04 0.04 -0.02 0.03 -0.04 7 1 0.08 -0.05 -0.12 -0.08 -0.21 -0.25 0.18 0.21 0.21 8 1 -0.35 0.13 0.11 0.25 0.31 -0.04 -0.11 -0.32 0.00 9 6 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.00 10 1 0.04 0.10 -0.01 0.01 0.21 -0.01 0.01 0.25 0.00 11 6 -0.01 -0.02 0.08 0.02 0.01 0.03 0.01 0.00 0.04 12 6 0.00 0.01 -0.04 0.00 -0.04 -0.04 -0.02 -0.03 -0.04 13 1 0.23 -0.07 -0.19 -0.22 -0.13 -0.10 -0.21 -0.15 -0.13 14 1 -0.41 0.16 0.12 0.17 0.27 0.00 0.20 0.29 0.00 15 1 -0.08 -0.05 0.12 0.08 -0.21 0.25 0.18 -0.21 0.21 16 1 0.35 0.13 -0.11 -0.25 0.31 0.04 -0.11 0.32 0.00 16 17 18 A A A Frequencies -- 1100.3795 1111.9816 1120.2979 Red. masses -- 1.3758 1.3703 1.4882 Frc consts -- 0.9815 0.9983 1.1004 IR Inten -- 0.5250 52.8685 2.1937 Raman Activ -- 42.2360 0.2307 35.0912 Depolar (P) -- 0.5498 0.7500 0.1177 Depolar (U) -- 0.7095 0.8571 0.2106 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 -0.05 0.01 0.00 0.02 -0.01 0.03 2 1 -0.25 -0.08 0.11 0.38 0.05 -0.16 -0.16 -0.05 0.10 3 6 -0.04 0.05 0.01 -0.02 -0.09 0.00 0.03 0.10 0.00 4 1 0.16 0.10 -0.19 0.11 -0.23 0.18 -0.31 0.29 -0.15 5 1 0.34 -0.12 -0.06 0.20 0.08 -0.02 -0.27 -0.06 0.03 6 6 -0.06 -0.04 0.01 -0.02 0.08 -0.01 0.02 -0.09 0.00 7 1 0.37 0.00 -0.14 -0.05 0.17 0.18 -0.12 -0.21 -0.15 8 1 0.18 -0.04 -0.05 0.31 -0.05 -0.07 -0.26 0.04 0.06 9 6 -0.08 0.00 0.01 -0.05 -0.01 0.00 -0.02 -0.01 -0.03 10 1 0.25 -0.08 -0.11 0.38 -0.05 -0.16 0.16 -0.05 -0.10 11 6 0.04 0.05 -0.01 -0.02 0.09 0.00 -0.03 0.10 0.00 12 6 0.06 -0.04 -0.01 -0.02 -0.08 -0.01 -0.02 -0.09 0.00 13 1 -0.16 0.10 0.19 0.11 0.23 0.18 0.31 0.29 0.15 14 1 -0.34 -0.12 0.06 0.20 -0.08 -0.02 0.27 -0.06 -0.03 15 1 -0.37 0.00 0.14 -0.05 -0.17 0.18 0.12 -0.21 0.15 16 1 -0.18 -0.04 0.05 0.31 0.05 -0.07 0.26 0.04 -0.06 19 20 21 A A A Frequencies -- 1137.8992 1151.8986 1176.1502 Red. masses -- 1.4455 1.2719 1.1988 Frc consts -- 1.1027 0.9944 0.9771 IR Inten -- 8.2394 15.6804 0.6177 Raman Activ -- 0.2143 4.3198 9.2340 Depolar (P) -- 0.7500 0.7500 0.4433 Depolar (U) -- 0.8571 0.8571 0.6143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.06 -0.01 0.01 -0.01 0.04 0.01 -0.04 2 1 0.45 -0.03 -0.12 -0.09 0.00 0.01 -0.45 0.04 0.13 3 6 0.02 0.08 -0.02 -0.04 -0.02 0.01 0.01 -0.05 0.03 4 1 -0.24 0.18 -0.06 0.29 -0.11 -0.02 0.20 -0.13 0.05 5 1 0.04 -0.03 -0.03 0.16 -0.01 -0.01 -0.28 0.03 0.08 6 6 0.05 -0.06 -0.03 0.09 0.04 -0.02 0.01 0.04 0.02 7 1 -0.37 -0.15 0.02 -0.33 0.02 0.14 0.14 0.07 0.01 8 1 -0.01 -0.01 -0.02 -0.46 -0.03 0.11 -0.31 0.02 0.10 9 6 -0.06 0.01 0.06 -0.01 -0.01 -0.01 -0.04 0.01 0.04 10 1 0.45 0.03 -0.12 -0.09 0.00 0.01 0.45 0.04 -0.13 11 6 0.02 -0.08 -0.02 -0.04 0.02 0.01 -0.01 -0.05 -0.03 12 6 0.05 0.06 -0.03 0.09 -0.04 -0.02 -0.01 0.04 -0.02 13 1 -0.24 -0.18 -0.06 0.29 0.11 -0.02 -0.20 -0.13 -0.05 14 1 0.04 0.03 -0.03 0.16 0.01 -0.01 0.28 0.03 -0.08 15 1 -0.37 0.15 0.02 -0.33 -0.02 0.14 -0.14 0.07 -0.01 16 1 -0.01 0.01 -0.02 -0.46 0.03 0.11 0.31 0.02 -0.10 22 23 24 A A A Frequencies -- 1179.7987 1356.7406 1389.2345 Red. masses -- 1.4355 1.6644 1.7909 Frc consts -- 1.1772 1.8052 2.0365 IR Inten -- 0.0777 0.9256 2.0894 Raman Activ -- 9.4140 1.9063 23.3325 Depolar (P) -- 0.7500 0.6815 0.7500 Depolar (U) -- 0.8571 0.8106 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 -0.03 0.09 -0.08 0.05 -0.06 0.12 2 1 -0.03 0.03 -0.01 -0.02 0.44 -0.09 0.03 -0.39 0.13 3 6 0.09 -0.07 -0.02 0.00 -0.04 0.10 -0.05 0.05 -0.10 4 1 -0.34 -0.06 0.21 0.04 0.02 -0.05 0.16 -0.06 0.01 5 1 -0.48 0.09 0.07 0.23 -0.36 0.05 -0.13 0.42 -0.07 6 6 0.03 0.05 -0.02 0.03 -0.05 0.00 -0.01 0.02 -0.03 7 1 -0.03 0.10 0.12 -0.17 -0.16 -0.10 0.10 0.11 0.10 8 1 -0.21 -0.05 0.05 -0.06 0.07 0.00 -0.04 -0.18 -0.01 9 6 -0.04 0.00 0.00 0.03 0.09 0.08 0.05 0.06 0.12 10 1 -0.03 -0.03 -0.01 0.02 0.44 0.09 0.03 0.39 0.13 11 6 0.09 0.07 -0.02 0.00 -0.04 -0.10 -0.05 -0.05 -0.10 12 6 0.03 -0.05 -0.02 -0.03 -0.05 0.00 -0.01 -0.02 -0.03 13 1 -0.34 0.06 0.21 -0.04 0.02 0.05 0.16 0.06 0.01 14 1 -0.48 -0.09 0.07 -0.23 -0.36 -0.05 -0.13 -0.42 -0.07 15 1 -0.03 -0.10 0.12 0.17 -0.16 0.10 0.10 -0.11 0.10 16 1 -0.21 0.05 0.05 0.06 0.07 0.00 -0.04 0.18 -0.01 25 26 27 A A A Frequencies -- 1417.7815 1439.1440 1584.3830 Red. masses -- 1.7753 1.4553 1.3503 Frc consts -- 2.1025 1.7758 1.9971 IR Inten -- 0.8666 1.0243 8.8874 Raman Activ -- 16.9065 23.1078 2.7133 Depolar (P) -- 0.0688 0.7500 0.0756 Depolar (U) -- 0.1288 0.8571 0.1406 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.12 -0.03 -0.04 -0.08 0.00 0.12 0.01 2 1 0.03 0.41 0.13 -0.01 -0.56 -0.09 0.01 -0.45 0.01 3 6 -0.03 -0.01 -0.03 0.00 0.01 0.00 -0.02 -0.01 -0.03 4 1 0.12 -0.08 0.03 -0.05 0.03 -0.02 0.10 -0.17 0.20 5 1 0.00 0.18 -0.02 -0.01 -0.04 -0.01 0.00 -0.12 -0.03 6 6 -0.02 -0.05 -0.11 0.04 0.05 0.09 0.02 -0.01 0.02 7 1 -0.01 -0.01 0.00 -0.05 0.01 0.04 -0.12 -0.21 -0.27 8 1 -0.14 -0.45 -0.06 0.08 0.37 0.06 -0.01 -0.23 0.03 9 6 -0.05 0.05 -0.12 -0.03 0.04 -0.08 0.00 0.12 -0.01 10 1 -0.03 0.41 -0.13 -0.01 0.56 -0.09 -0.01 -0.45 -0.01 11 6 0.03 -0.01 0.03 0.00 -0.01 0.00 0.02 -0.01 0.03 12 6 0.02 -0.05 0.11 0.04 -0.05 0.09 -0.02 -0.01 -0.02 13 1 -0.12 -0.08 -0.03 -0.05 -0.03 -0.02 -0.10 -0.17 -0.20 14 1 0.00 0.18 0.02 -0.01 0.04 -0.01 0.00 -0.12 0.03 15 1 0.01 -0.01 0.00 -0.05 -0.01 0.04 0.12 -0.21 0.27 16 1 0.14 -0.45 0.06 0.08 -0.37 0.06 0.01 -0.23 -0.03 28 29 30 A A A Frequencies -- 1604.9052 1666.5988 1674.4361 Red. masses -- 1.2046 1.2651 1.2436 Frc consts -- 1.8281 2.0703 2.0544 IR Inten -- 0.2828 0.0000 8.7601 Raman Activ -- 30.7711 9.9473 2.0838 Depolar (P) -- 0.7500 0.5925 0.7500 Depolar (U) -- 0.8571 0.7441 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.01 -0.01 0.05 -0.01 0.02 -0.03 0.02 2 1 -0.01 0.27 -0.01 0.00 -0.15 -0.02 0.00 0.07 0.03 3 6 0.00 -0.01 0.02 0.00 -0.08 0.04 -0.01 0.08 -0.04 4 1 -0.06 0.17 -0.27 -0.03 0.17 -0.43 0.07 -0.16 0.38 5 1 0.06 0.23 0.02 0.10 0.47 0.05 -0.07 -0.40 -0.05 6 6 0.00 -0.01 -0.02 0.01 -0.01 0.01 -0.01 -0.03 -0.03 7 1 0.09 0.21 0.32 -0.04 -0.06 -0.06 0.07 0.13 0.25 8 1 -0.04 0.31 -0.02 -0.02 -0.02 0.01 -0.04 0.23 -0.04 9 6 0.00 0.09 -0.01 0.01 0.05 0.01 0.02 0.03 0.02 10 1 -0.01 -0.27 -0.01 0.00 -0.15 0.02 0.00 -0.07 0.03 11 6 0.00 0.01 0.02 0.00 -0.08 -0.04 -0.01 -0.08 -0.04 12 6 0.00 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.03 -0.03 13 1 -0.06 -0.17 -0.27 0.03 0.17 0.43 0.07 0.16 0.38 14 1 0.06 -0.23 0.02 -0.10 0.47 -0.05 -0.07 0.40 -0.05 15 1 0.09 -0.21 0.32 0.04 -0.06 0.06 0.07 -0.13 0.25 16 1 -0.04 -0.31 -0.02 0.02 -0.02 -0.01 -0.04 -0.23 -0.04 31 32 33 A A A Frequencies -- 1700.7119 1764.7494 3308.5380 Red. masses -- 1.5649 2.8694 1.0738 Frc consts -- 2.6669 5.2651 6.9252 IR Inten -- 0.0527 0.6045 21.8933 Raman Activ -- 8.2448 55.1826 2.5952 Depolar (P) -- 0.3417 0.7500 0.7500 Depolar (U) -- 0.5093 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.03 -0.01 -0.22 -0.03 -0.02 0.00 -0.04 2 1 0.02 -0.19 0.04 -0.02 0.34 -0.04 0.19 0.01 0.53 3 6 -0.02 -0.01 -0.01 -0.01 0.08 -0.01 0.00 0.02 0.00 4 1 0.07 -0.07 0.06 -0.02 0.05 0.07 -0.09 -0.28 -0.15 5 1 0.03 0.00 -0.02 -0.01 -0.19 -0.03 0.03 -0.01 0.20 6 6 0.00 -0.11 -0.05 0.03 0.16 0.06 0.00 -0.01 0.00 7 1 0.06 0.15 0.42 -0.06 -0.04 -0.30 -0.04 0.15 -0.08 8 1 -0.10 0.46 -0.07 0.06 -0.38 0.10 0.01 0.00 0.05 9 6 -0.02 0.09 -0.03 -0.01 0.22 -0.03 -0.02 0.00 -0.04 10 1 -0.02 -0.19 -0.04 -0.02 -0.34 -0.04 0.19 -0.01 0.53 11 6 0.02 -0.01 0.01 -0.01 -0.08 -0.01 0.00 -0.02 0.00 12 6 0.00 -0.11 0.05 0.03 -0.16 0.06 0.00 0.01 0.00 13 1 -0.07 -0.07 -0.06 -0.02 -0.05 0.07 -0.09 0.28 -0.15 14 1 -0.03 0.00 0.02 -0.01 0.19 -0.03 0.03 0.01 0.20 15 1 -0.06 0.15 -0.42 -0.06 0.04 -0.30 -0.04 -0.15 -0.08 16 1 0.10 0.46 0.07 0.06 0.38 0.10 0.01 0.00 0.05 34 35 36 A A A Frequencies -- 3309.5201 3314.1930 3317.8329 Red. masses -- 1.0766 1.0647 1.0608 Frc consts -- 6.9479 6.8905 6.8801 IR Inten -- 1.8904 17.6397 24.6078 Raman Activ -- 88.9370 24.5431 115.1408 Depolar (P) -- 0.7400 0.7500 0.0777 Depolar (U) -- 0.8506 0.8571 0.1442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.01 0.00 0.03 0.01 0.00 0.02 2 1 0.20 0.01 0.57 -0.10 0.00 -0.29 -0.09 0.00 -0.23 3 6 0.00 0.02 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 4 1 -0.08 -0.24 -0.13 -0.11 -0.34 -0.18 -0.12 -0.35 -0.19 5 1 0.03 -0.01 0.17 0.06 -0.02 0.43 0.07 -0.02 0.45 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 1 -0.04 0.14 -0.08 0.05 -0.17 0.09 0.05 -0.16 0.09 8 1 0.01 0.00 0.05 -0.03 0.00 -0.12 -0.03 0.00 -0.12 9 6 0.02 0.00 0.05 0.01 0.00 0.03 -0.01 0.00 -0.02 10 1 -0.20 0.01 -0.57 -0.10 0.00 -0.29 0.09 0.00 0.23 11 6 0.00 0.02 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 0.08 -0.24 0.13 -0.11 0.34 -0.18 0.12 -0.35 0.19 14 1 -0.03 -0.01 -0.17 0.06 0.02 0.43 -0.07 -0.02 -0.45 15 1 0.04 0.14 0.08 0.05 0.17 0.09 -0.05 -0.16 -0.09 16 1 -0.01 0.00 -0.05 -0.03 0.00 -0.12 0.03 0.00 0.12 37 38 39 A A A Frequencies -- 3329.0626 3332.7086 3393.2067 Red. masses -- 1.0678 1.0650 1.1161 Frc consts -- 6.9723 6.9697 7.5714 IR Inten -- 18.4135 6.7311 4.5637 Raman Activ -- 9.3358 259.6795 54.0142 Depolar (P) -- 0.7500 0.0816 0.6220 Depolar (U) -- 0.8571 0.1509 0.7670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 0.00 0.02 0.00 0.00 -0.01 2 1 0.08 0.00 0.23 -0.08 0.00 -0.21 0.03 0.00 0.07 3 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.02 -0.03 -0.06 4 1 0.01 0.05 0.02 -0.02 -0.06 -0.03 0.14 0.42 0.21 5 1 -0.02 0.01 -0.10 0.02 -0.01 0.12 0.07 -0.03 0.48 6 6 0.00 0.04 0.02 0.00 -0.04 -0.02 0.00 0.00 0.01 7 1 0.11 -0.41 0.22 -0.11 0.41 -0.22 -0.02 0.07 -0.03 8 1 -0.10 -0.02 -0.42 0.10 0.02 0.43 -0.02 -0.01 -0.10 9 6 -0.01 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.01 10 1 0.08 0.00 0.23 0.08 0.00 0.21 -0.03 0.00 -0.07 11 6 0.00 0.01 0.01 0.00 0.01 0.01 0.02 -0.03 0.06 12 6 0.00 -0.04 0.02 0.00 -0.04 0.02 0.00 0.00 -0.01 13 1 0.01 -0.05 0.02 0.02 -0.06 0.03 -0.14 0.42 -0.21 14 1 -0.02 -0.01 -0.10 -0.02 -0.01 -0.12 -0.07 -0.03 -0.48 15 1 0.11 0.41 0.22 0.11 0.41 0.22 0.02 0.07 0.03 16 1 -0.10 0.02 -0.42 -0.10 0.02 -0.43 0.02 -0.01 0.10 40 41 42 A A A Frequencies -- 3396.5416 3407.3109 3410.6611 Red. masses -- 1.1146 1.1156 1.1141 Frc consts -- 7.5763 7.6309 7.6356 IR Inten -- 14.0211 1.9663 24.9229 Raman Activ -- 72.6965 81.4462 32.4625 Depolar (P) -- 0.7500 0.6986 0.7500 Depolar (U) -- 0.8571 0.8226 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 2 1 0.03 0.00 0.08 0.03 0.00 0.09 -0.03 0.00 -0.09 3 6 -0.02 -0.03 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.01 4 1 0.13 0.41 0.20 0.02 0.07 0.03 -0.02 -0.06 -0.03 5 1 0.06 -0.03 0.49 0.01 -0.01 0.08 -0.01 0.01 -0.07 6 6 0.00 0.00 0.01 -0.02 0.03 -0.06 0.02 -0.03 0.06 7 1 -0.02 0.06 -0.03 0.10 -0.38 0.19 -0.10 0.38 -0.19 8 1 -0.02 0.00 -0.09 0.12 0.04 0.51 -0.12 -0.04 -0.52 9 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.03 0.00 0.08 -0.03 0.00 -0.09 -0.03 0.00 -0.09 11 6 -0.02 0.03 -0.06 0.00 -0.01 0.01 0.00 0.00 0.01 12 6 0.00 0.00 0.01 0.02 0.03 0.06 0.02 0.03 0.06 13 1 0.13 -0.41 0.20 -0.02 0.07 -0.03 -0.02 0.06 -0.03 14 1 0.06 0.03 0.49 -0.01 -0.01 -0.08 -0.01 -0.01 -0.07 15 1 -0.02 -0.06 -0.03 -0.10 -0.38 -0.19 -0.10 -0.38 -0.19 16 1 -0.02 0.00 -0.09 -0.12 0.04 -0.51 -0.12 0.04 -0.52 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 396.83511 509.91786 792.31345 X 0.99994 0.00000 0.01110 Y 0.00000 1.00000 0.00000 Z -0.01110 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21826 0.16986 0.10932 Rotational constants (GHZ): 4.54784 3.53928 2.27781 1 imaginary frequencies ignored. Zero-point vibrational energy 396419.3 (Joules/Mol) 94.74648 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 284.18 407.89 513.22 568.92 700.43 (Kelvin) 716.62 721.04 1185.13 1187.59 1217.15 1230.06 1370.29 1551.62 1553.04 1583.20 1599.89 1611.86 1637.18 1657.32 1692.22 1697.47 1952.04 1998.80 2039.87 2070.60 2279.57 2309.10 2397.86 2409.14 2446.94 2539.08 4760.24 4761.66 4768.38 4773.62 4789.77 4795.02 4882.06 4886.86 4902.35 4907.17 Zero-point correction= 0.150988 (Hartree/Particle) Thermal correction to Energy= 0.156744 Thermal correction to Enthalpy= 0.157688 Thermal correction to Gibbs Free Energy= 0.122079 Sum of electronic and zero-point Energies= -231.463035 Sum of electronic and thermal Energies= -231.457279 Sum of electronic and thermal Enthalpies= -231.456335 Sum of electronic and thermal Free Energies= -231.491944 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.358 22.144 74.946 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.575 Vibrational 96.581 16.183 9.242 Vibration 1 0.637 1.843 2.156 Vibration 2 0.682 1.704 1.512 Vibration 3 0.732 1.561 1.136 Vibration 4 0.762 1.480 0.980 Vibration 5 0.843 1.279 0.692 Vibration 6 0.854 1.254 0.663 Vibration 7 0.857 1.247 0.655 Q Log10(Q) Ln(Q) Total Bot 0.704251D-56 -56.152273 -129.295386 Total V=0 0.198291D+14 13.297303 30.618171 Vib (Bot) 0.168105D-68 -68.774420 -158.358954 Vib (Bot) 1 0.101047D+01 0.004525 0.010419 Vib (Bot) 2 0.676926D+00 -0.169459 -0.390193 Vib (Bot) 3 0.514960D+00 -0.288227 -0.663666 Vib (Bot) 4 0.452257D+00 -0.344615 -0.793505 Vib (Bot) 5 0.341527D+00 -0.466575 -1.074328 Vib (Bot) 6 0.330541D+00 -0.480774 -1.107024 Vib (Bot) 7 0.327621D+00 -0.484629 -1.115899 Vib (V=0) 0.473320D+01 0.675155 1.554602 Vib (V=0) 1 0.162741D+01 0.211497 0.486991 Vib (V=0) 2 0.134156D+01 0.127611 0.293836 Vib (V=0) 3 0.121776D+01 0.085563 0.197015 Vib (V=0) 4 0.117419D+01 0.069740 0.160581 Vib (V=0) 5 0.110551D+01 0.043562 0.100306 Vib (V=0) 6 0.109938D+01 0.041148 0.094747 Vib (V=0) 7 0.109778D+01 0.040513 0.093286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.143334D+06 5.156350 11.872935 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108122 -0.000032311 -0.000009051 2 1 -0.000005010 -0.000008469 -0.000000121 3 6 0.003828469 0.029246181 -0.003128811 4 1 -0.000011858 -0.000003341 -0.000008180 5 1 -0.000001650 -0.000021905 0.000016469 6 6 -0.000076070 0.000002953 -0.000018136 7 1 0.000020018 -0.000009098 -0.000007001 8 1 -0.000005286 -0.000028478 -0.000002806 9 6 0.000112831 0.000003117 0.000009123 10 1 -0.000002635 0.000009473 0.000000113 11 6 -0.003910224 -0.029235295 0.003128777 12 6 -0.000074176 0.000016929 0.000018107 13 1 -0.000010583 0.000006296 0.000008167 14 1 0.000004087 0.000021525 -0.000016460 15 1 0.000021670 0.000003605 0.000006989 16 1 0.000002296 0.000028818 0.000002820 ------------------------------------------------------------------- Cartesian Forces: Max 0.029246181 RMS 0.006054630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009054248 RMS 0.002016373 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 --- -0.00741 0.00889 0.00897 0.01126 0.01444 Eigenvalues --- 0.02130 0.02264 0.02428 0.02474 0.02812 Eigenvalues --- 0.02972 0.03045 0.03345 0.03731 0.04162 Eigenvalues --- 0.08944 0.10884 0.11937 0.12336 0.12451 Eigenvalues --- 0.12579 0.13042 0.13266 0.15911 0.15913 Eigenvalues --- 0.17954 0.21508 0.32171 0.36050 0.36420 Eigenvalues --- 0.36537 0.37364 0.37407 0.38877 0.39045 Eigenvalues --- 0.39528 0.39742 0.40453 0.46322 0.52328 Eigenvalues --- 0.559551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00005 0.06984 -0.06806 0.06663 0.26290 R6 R7 R8 R9 R10 1 0.12015 0.04972 -0.00054 0.00075 0.06663 R11 R12 R13 R14 R15 1 0.00000 0.04090 0.08775 0.04090 0.12015 R16 R17 R18 R19 R20 1 0.08775 -0.00514 -0.00499 0.26290 0.48657 R21 R22 R23 R24 R25 1 0.36177 0.20076 0.36177 0.04972 0.20076 R26 R27 R28 R29 R30 1 -0.00005 0.06984 -0.06806 -0.00054 0.00075 R31 R32 A1 A2 A3 1 -0.00514 -0.00499 -0.01259 0.01260 0.01389 A4 A5 A6 A7 A8 1 -0.01682 -0.02543 -0.00112 0.02805 0.02846 A9 A10 A11 A12 A13 1 0.01851 -0.01259 0.01260 0.01389 -0.01682 A14 A15 A16 A17 A18 1 -0.02543 -0.00112 0.02805 0.02846 0.01851 D1 D2 D3 D4 D5 1 0.04397 -0.04467 0.11145 0.02281 0.14699 D6 D7 D8 D9 D10 1 -0.12628 0.08229 -0.19098 0.04397 -0.04467 D11 D12 D13 D14 D15 1 0.11145 0.02281 0.14699 -0.12628 0.08229 D16 1 -0.19098 Angle between quadratic step and forces= 63.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019954 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.65030 0.00242 0.00000 -0.00022 -0.00022 2.65008 R3 2.56900 0.00068 0.00000 0.00021 0.00021 2.56921 R4 5.30192 -0.00386 0.00000 0.00003 0.00003 5.30195 R5 5.38537 -0.00046 0.00000 0.00007 0.00007 5.38544 R6 5.46791 -0.00013 0.00000 0.00046 0.00046 5.46838 R7 5.38078 -0.00068 0.00000 0.00088 0.00088 5.38166 R8 2.03016 0.00206 0.00000 -0.00003 -0.00003 2.03013 R9 2.02892 0.00186 0.00000 -0.00002 -0.00002 2.02890 R10 5.30192 -0.00386 0.00000 0.00003 0.00003 5.30195 R11 4.15740 -0.00905 0.00000 0.00000 0.00000 4.15740 R12 4.94308 -0.00369 0.00000 -0.00005 -0.00005 4.94302 R13 4.81648 -0.00359 0.00000 0.00020 0.00020 4.81668 R14 4.94308 -0.00369 0.00000 -0.00005 -0.00005 4.94302 R15 5.46791 -0.00013 0.00000 0.00047 0.00047 5.46838 R16 4.81648 -0.00359 0.00000 0.00021 0.00021 4.81668 R17 2.02882 -0.00039 0.00000 -0.00005 -0.00005 2.02877 R18 2.02521 0.00008 0.00000 0.00003 0.00003 2.02524 R19 5.38537 -0.00046 0.00000 0.00007 0.00007 5.38544 R20 4.38831 0.00018 0.00000 -0.00005 -0.00005 4.38826 R21 5.07664 0.00072 0.00000 0.00021 0.00021 5.07685 R22 4.83274 0.00012 0.00000 0.00083 0.00083 4.83357 R23 5.07664 0.00072 0.00000 0.00021 0.00021 5.07685 R24 5.38078 -0.00068 0.00000 0.00089 0.00089 5.38166 R25 4.83274 0.00012 0.00000 0.00083 0.00083 4.83357 R26 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R27 2.65030 0.00242 0.00000 -0.00022 -0.00022 2.65008 R28 2.56900 0.00068 0.00000 0.00021 0.00021 2.56921 R29 2.03016 0.00206 0.00000 -0.00003 -0.00003 2.03013 R30 2.02892 0.00186 0.00000 -0.00002 -0.00002 2.02890 R31 2.02882 -0.00039 0.00000 -0.00005 -0.00005 2.02877 R32 2.02521 0.00008 0.00000 0.00003 0.00003 2.02524 A1 2.05337 -0.00008 0.00000 0.00005 0.00005 2.05342 A2 2.06837 0.00002 0.00000 -0.00011 -0.00011 2.06827 A3 2.13625 -0.00007 0.00000 0.00004 0.00004 2.13629 A4 2.08344 -0.00166 0.00000 -0.00001 -0.00001 2.08343 A5 2.07601 -0.00133 0.00000 0.00000 0.00000 2.07600 A6 2.00273 0.00026 0.00000 -0.00008 -0.00008 2.00265 A7 2.11110 0.00007 0.00000 -0.00012 -0.00012 2.11098 A8 2.10839 0.00020 0.00000 -0.00006 -0.00006 2.10833 A9 2.01924 -0.00023 0.00000 -0.00001 -0.00001 2.01923 A10 2.05337 -0.00008 0.00000 0.00005 0.00005 2.05342 A11 2.06837 0.00002 0.00000 -0.00011 -0.00011 2.06827 A12 2.13625 -0.00007 0.00000 0.00004 0.00004 2.13629 A13 2.08344 -0.00166 0.00000 -0.00001 -0.00001 2.08343 A14 2.07601 -0.00133 0.00000 0.00000 0.00000 2.07600 A15 2.00273 0.00026 0.00000 -0.00008 -0.00008 2.00265 A16 2.11110 0.00007 0.00000 -0.00012 -0.00012 2.11098 A17 2.10839 0.00020 0.00000 -0.00006 -0.00006 2.10833 A18 2.01924 -0.00023 0.00000 -0.00001 -0.00001 2.01923 D1 0.28104 0.00293 0.00000 -0.00007 -0.00007 0.28097 D2 2.88760 -0.00254 0.00000 -0.00028 -0.00028 2.88732 D3 -3.10361 0.00235 0.00000 -0.00014 -0.00014 -3.10375 D4 -0.49705 -0.00312 0.00000 -0.00036 -0.00036 -0.49740 D5 -0.18250 0.00025 0.00000 -0.00018 -0.00018 -0.18268 D6 -2.99461 0.00016 0.00000 0.00051 0.00051 -2.99410 D7 -3.07905 0.00084 0.00000 -0.00013 -0.00013 -3.07918 D8 0.39203 0.00075 0.00000 0.00056 0.00056 0.39259 D9 0.28104 0.00293 0.00000 -0.00007 -0.00007 0.28097 D10 2.88760 -0.00254 0.00000 -0.00028 -0.00028 2.88731 D11 -3.10361 0.00235 0.00000 -0.00014 -0.00014 -3.10375 D12 -0.49705 -0.00312 0.00000 -0.00036 -0.00036 -0.49740 D13 -0.18250 0.00025 0.00000 -0.00018 -0.00018 -0.18268 D14 -2.99461 0.00016 0.00000 0.00051 0.00051 -2.99410 D15 -3.07905 0.00084 0.00000 -0.00013 -0.00013 -3.07918 D16 0.39203 0.00075 0.00000 0.00056 0.00056 0.39259 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000747 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-6.958666D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4025 -DE/DX = 0.0024 ! ! R3 R(1,6) 1.3595 -DE/DX = 0.0007 ! ! R4 R(1,11) 2.8057 -DE/DX = -0.0039 ! ! R5 R(1,12) 2.8498 -DE/DX = -0.0005 ! ! R6 R(1,14) 2.8935 -DE/DX = -0.0001 ! ! R7 R(1,16) 2.8474 -DE/DX = -0.0007 ! ! R8 R(3,4) 1.0743 -DE/DX = 0.0021 ! ! R9 R(3,5) 1.0737 -DE/DX = 0.0019 ! ! R10 R(3,9) 2.8057 -DE/DX = -0.0039 ! ! R11 R(3,11) 2.2 -DE/DX = -0.0091 ! ! R12 R(3,13) 2.6158 -DE/DX = -0.0037 ! ! R13 R(3,14) 2.5488 -DE/DX = -0.0036 ! ! R14 R(4,11) 2.6158 -DE/DX = -0.0037 ! ! R15 R(5,9) 2.8935 -DE/DX = -0.0001 ! ! R16 R(5,11) 2.5488 -DE/DX = -0.0036 ! ! R17 R(6,7) 1.0736 -DE/DX = -0.0004 ! ! R18 R(6,8) 1.0717 -DE/DX = 0.0001 ! ! R19 R(6,9) 2.8498 -DE/DX = -0.0005 ! ! R20 R(6,12) 2.3222 -DE/DX = 0.0002 ! ! R21 R(6,15) 2.6864 -DE/DX = 0.0007 ! ! R22 R(6,16) 2.5574 -DE/DX = 0.0001 ! ! R23 R(7,12) 2.6864 -DE/DX = 0.0007 ! ! R24 R(8,9) 2.8474 -DE/DX = -0.0007 ! ! R25 R(8,12) 2.5574 -DE/DX = 0.0001 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(9,11) 1.4025 -DE/DX = 0.0024 ! ! R28 R(9,12) 1.3595 -DE/DX = 0.0007 ! ! R29 R(11,13) 1.0743 -DE/DX = 0.0021 ! ! R30 R(11,14) 1.0737 -DE/DX = 0.0019 ! ! R31 R(12,15) 1.0736 -DE/DX = -0.0004 ! ! R32 R(12,16) 1.0717 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 117.6494 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 118.5091 -DE/DX = 0.0 ! ! A3 A(3,1,6) 122.3981 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 119.3725 -DE/DX = -0.0017 ! ! A5 A(1,3,5) 118.9463 -DE/DX = -0.0013 ! ! A6 A(4,3,5) 114.7477 -DE/DX = 0.0003 ! ! A7 A(1,6,7) 120.9571 -DE/DX = 0.0001 ! ! A8 A(1,6,8) 120.8016 -DE/DX = 0.0002 ! ! A9 A(7,6,8) 115.6941 -DE/DX = -0.0002 ! ! A10 A(10,9,11) 117.6494 -DE/DX = -0.0001 ! ! A11 A(10,9,12) 118.5091 -DE/DX = 0.0 ! ! A12 A(11,9,12) 122.3981 -DE/DX = -0.0001 ! ! A13 A(9,11,13) 119.3725 -DE/DX = -0.0017 ! ! A14 A(9,11,14) 118.9463 -DE/DX = -0.0013 ! ! A15 A(13,11,14) 114.7477 -DE/DX = 0.0003 ! ! A16 A(9,12,15) 120.9571 -DE/DX = 0.0001 ! ! A17 A(9,12,16) 120.8016 -DE/DX = 0.0002 ! ! A18 A(15,12,16) 115.6941 -DE/DX = -0.0002 ! ! D1 D(2,1,3,4) 16.1022 -DE/DX = 0.0029 ! ! D2 D(2,1,3,5) 165.4473 -DE/DX = -0.0025 ! ! D3 D(6,1,3,4) -177.8237 -DE/DX = 0.0024 ! ! D4 D(6,1,3,5) -28.4786 -DE/DX = -0.0031 ! ! D5 D(2,1,6,7) -10.4564 -DE/DX = 0.0002 ! ! D6 D(2,1,6,8) -171.5787 -DE/DX = 0.0002 ! ! D7 D(3,1,6,7) -176.4163 -DE/DX = 0.0008 ! ! D8 D(3,1,6,8) 22.4614 -DE/DX = 0.0008 ! ! D9 D(10,9,11,13) 16.1022 -DE/DX = 0.0029 ! ! D10 D(10,9,11,14) 165.4473 -DE/DX = -0.0025 ! ! D11 D(12,9,11,13) -177.8237 -DE/DX = 0.0024 ! ! D12 D(12,9,11,14) -28.4786 -DE/DX = -0.0031 ! ! D13 D(10,9,12,15) -10.4564 -DE/DX = 0.0002 ! ! D14 D(10,9,12,16) -171.5787 -DE/DX = 0.0002 ! ! D15 D(11,9,12,15) -176.4163 -DE/DX = 0.0008 ! ! D16 D(11,9,12,16) 22.4614 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|18-Feb-2009|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Chair TS Derivative||0 ,1|C,-0.0121489243,-0.0120219331,0.0048170406|H,-0.0033182427,-0.01473 80407,1.0807698799|C,1.2247577335,-0.0014605924,-0.6561663557|H,2.1152 698733,-0.2561579484,-0.1118642563|H,1.2561446906,-0.2346131747,-1.703 7329259|C,-1.1816121744,0.2575133211,-0.633793841|H,-2.1087478414,0.29 90747315,-0.0940542112|H,-1.2669547224,0.1394921293,-1.6955472017|C,0. 3202145002,2.4990720779,-1.5510588512|H,0.3295769004,2.4993798349,-2.6 270105694|C,1.5117271647,2.1671825045,-0.8899267251|C,-0.8791811859,2. 5429852613,-0.9125926807|H,2.4379013597,2.1814955351,-1.4341177652|H,1 .602547976,2.3841657356,0.1576470817|H,-1.7851545077,2.7439803455,-1.4 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 18 16:33:14 2009.