Entering Link 1 = C:\G03W\l1.exe PID= 5988. 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 14-Dec-2009 ****************************************** %chk=ChairTSOpt %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 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; 1/18=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; ---------- ChairTSOpt ---------- 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 H 3 B8 1 A7 6 D6 0 C 3 B9 1 A8 6 D7 0 C 10 B10 3 A9 1 D8 0 H 10 B11 3 A10 1 D9 0 H 11 B12 10 A11 3 D10 0 C 11 B13 10 A12 3 D11 0 H 14 B14 11 A13 10 D12 0 H 14 B15 11 A14 10 D13 0 Variables: B1 1.07685 B2 1.50822 B3 1.08692 B4 1.08493 B5 1.31562 B6 1.07329 B7 1.07458 B8 2.15685 B9 1.55108 B10 1.50822 B11 1.08493 B12 1.07685 B13 1.31562 B14 1.07329 B15 1.07458 A1 115.30562 A2 109.30317 A3 110.00082 A4 124.99183 A5 121.83854 A6 121.86107 A7 140.38786 A8 111.9933 A9 111.99333 A10 109.5417 A11 115.30555 A12 124.99184 A13 121.83857 A14 121.86104 D1 63.27775 D2 -178.94318 D3 1.01165 D4 179.93145 D5 -0.25071 D6 127.04558 D7 123.07856 D8 -64.61855 D9 57.71047 D10 -56.87628 D11 123.07857 D12 179.93148 D13 -0.2507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 estimate D2E/DX2 ! ! R2 R(1,3) 1.5082 estimate D2E/DX2 ! ! R3 R(1,6) 1.3156 estimate D2E/DX2 ! ! R4 R(3,4) 1.0869 estimate D2E/DX2 ! ! R5 R(3,5) 1.0849 estimate D2E/DX2 ! ! R6 R(3,10) 1.5511 estimate D2E/DX2 ! ! R7 R(6,7) 1.0733 estimate D2E/DX2 ! ! R8 R(6,8) 1.0746 estimate D2E/DX2 ! ! R9 R(9,10) 1.0869 estimate D2E/DX2 ! ! R10 R(10,11) 1.5082 estimate D2E/DX2 ! ! R11 R(10,12) 1.0849 estimate D2E/DX2 ! ! R12 R(11,13) 1.0768 estimate D2E/DX2 ! ! R13 R(11,14) 1.3156 estimate D2E/DX2 ! ! R14 R(14,15) 1.0733 estimate D2E/DX2 ! ! R15 R(14,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.3056 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.7025 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.9918 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.3032 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.0008 estimate D2E/DX2 ! ! A6 A(1,3,10) 111.9933 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.4737 estimate D2E/DX2 ! ! A8 A(4,3,10) 108.4085 estimate D2E/DX2 ! ! A9 A(5,3,10) 109.5417 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.8385 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.8611 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.3002 estimate D2E/DX2 ! ! A13 A(3,10,9) 108.4085 estimate D2E/DX2 ! ! A14 A(3,10,11) 111.9933 estimate D2E/DX2 ! ! A15 A(3,10,12) 109.5417 estimate D2E/DX2 ! ! A16 A(9,10,11) 109.3032 estimate D2E/DX2 ! ! A17 A(9,10,12) 107.4737 estimate D2E/DX2 ! ! A18 A(11,10,12) 110.0008 estimate D2E/DX2 ! ! A19 A(10,11,13) 115.3056 estimate D2E/DX2 ! ! A20 A(10,11,14) 124.9918 estimate D2E/DX2 ! ! A21 A(13,11,14) 119.7026 estimate D2E/DX2 ! ! A22 A(11,14,15) 121.8386 estimate D2E/DX2 ! ! A23 A(11,14,16) 121.861 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3002 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 63.2778 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -178.9432 estimate D2E/DX2 ! ! D3 D(2,1,3,10) -56.8763 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -116.7674 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 1.0117 estimate D2E/DX2 ! ! D6 D(6,1,3,10) 123.0786 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -0.1156 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 179.7023 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 179.9314 estimate D2E/DX2 ! ! D10 D(3,1,6,8) -0.2507 estimate D2E/DX2 ! ! D11 D(1,3,10,9) 174.7069 estimate D2E/DX2 ! ! D12 D(1,3,10,11) -64.6186 estimate D2E/DX2 ! ! D13 D(1,3,10,12) 57.7105 estimate D2E/DX2 ! ! D14 D(4,3,10,9) 54.0324 estimate D2E/DX2 ! ! D15 D(4,3,10,11) 174.7069 estimate D2E/DX2 ! ! D16 D(4,3,10,12) -62.964 estimate D2E/DX2 ! ! D17 D(5,3,10,9) -62.9641 estimate D2E/DX2 ! ! D18 D(5,3,10,11) 57.7105 estimate D2E/DX2 ! ! D19 D(5,3,10,12) -179.9605 estimate D2E/DX2 ! ! D20 D(3,10,11,13) -56.8763 estimate D2E/DX2 ! ! D21 D(3,10,11,14) 123.0786 estimate D2E/DX2 ! ! D22 D(9,10,11,13) 63.2777 estimate D2E/DX2 ! ! D23 D(9,10,11,14) -116.7674 estimate D2E/DX2 ! ! D24 D(12,10,11,13) -178.9432 estimate D2E/DX2 ! ! D25 D(12,10,11,14) 1.0116 estimate D2E/DX2 ! ! D26 D(10,11,14,15) 179.9315 estimate D2E/DX2 ! ! D27 D(10,11,14,16) -0.2507 estimate D2E/DX2 ! ! D28 D(13,11,14,15) -0.1155 estimate D2E/DX2 ! ! D29 D(13,11,14,16) 179.7023 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. 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 1.076846 3 6 0 1.363489 0.000000 -0.644682 4 1 0 1.885481 -0.916257 -0.381252 5 1 0 1.263257 0.018804 -1.724808 6 6 0 -1.142761 0.000850 -0.651887 7 1 0 -2.086352 -0.000288 -0.140436 8 1 0 -1.183238 0.005622 -1.725693 9 1 0 3.220137 1.096958 -0.605163 10 6 0 2.224556 1.204483 -0.182486 11 6 0 1.635767 2.521527 -0.622305 12 1 0 2.325370 1.185288 0.897579 13 1 0 1.481620 2.625517 -1.682977 14 6 0 1.312172 3.509908 0.183454 15 1 0 0.896401 4.428099 -0.185353 16 1 0 1.446752 3.441651 1.247381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076846 0.000000 3 C 1.508217 2.196079 0.000000 4 H 2.130709 2.553550 1.086921 0.000000 5 H 2.138021 3.073343 1.084929 1.751183 0.000000 6 C 1.315622 2.072299 2.506261 3.175623 2.634465 7 H 2.091073 2.415500 3.486498 4.083191 3.705466 8 H 2.092390 3.042089 2.766665 3.474826 2.446531 9 H 3.455260 3.794965 2.156854 2.425794 2.499080 10 C 2.536283 2.825836 1.551078 2.156854 2.169951 11 C 3.069380 3.452672 2.536284 3.455260 2.760055 12 H 2.760055 2.616179 2.169952 2.499080 3.060340 13 H 3.452673 4.087195 2.825836 3.794964 2.616178 14 C 3.751654 3.852194 3.606647 4.498724 3.978903 15 H 4.521720 4.690922 4.476295 5.438639 4.684698 16 H 3.936244 3.737263 3.928333 4.672931 4.536900 6 7 8 9 10 6 C 0.000000 7 H 1.073288 0.000000 8 H 1.074579 1.824470 0.000000 9 H 4.498724 5.438635 4.672934 0.000000 10 C 3.606647 4.476290 3.928335 1.086922 0.000000 11 C 3.751654 4.521716 3.936245 2.130709 1.508217 12 H 3.978904 4.684694 4.536903 1.751184 1.084929 13 H 3.852195 4.690917 3.737264 2.553550 2.196079 14 C 4.363254 4.896565 4.706584 3.175623 2.506261 15 H 4.896568 5.339424 5.124046 4.083197 3.486503 16 H 4.706582 5.124042 5.249982 3.474824 2.766662 11 12 13 14 15 11 C 0.000000 12 H 2.138021 0.000000 13 H 1.076848 3.073344 0.000000 14 C 1.315621 2.634465 2.072300 0.000000 15 H 2.091078 3.705472 2.415505 1.073293 0.000000 16 H 2.092386 2.446529 3.042086 1.074575 1.824471 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 -1.461844 -0.104925 -0.467211 2 1 0 -1.350048 -0.198248 -1.534165 3 6 0 -0.760179 1.077019 0.153589 4 1 0 -1.189394 1.995784 -0.237619 5 1 0 -0.913408 1.077371 1.227643 6 6 0 -2.172997 -0.992683 0.193854 7 1 0 -2.652731 -1.815663 -0.300622 8 1 0 -2.303383 -0.935711 1.258971 9 1 0 1.189393 1.995785 0.237620 10 6 0 0.760178 1.077019 -0.153588 11 6 0 1.461844 -0.104925 0.467210 12 1 0 0.913408 1.077372 -1.227642 13 1 0 1.350047 -0.198248 1.534166 14 6 0 2.172997 -0.992682 -0.193855 15 1 0 2.652734 -1.815667 0.300623 16 1 0 2.303383 -0.935709 -1.258968 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7057100 2.2016318 1.7908972 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 218.8286003179 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) = -231.691664338 A.U. after 11 cycles Convg = 0.4623D-08 -V/T = 2.0018 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 -- -11.16988 -11.16960 -11.16876 -11.16857 -11.15423 Alpha occ. eigenvalues -- -11.15423 -1.09905 -1.04810 -0.97722 -0.86494 Alpha occ. eigenvalues -- -0.75845 -0.75501 -0.64689 -0.63627 -0.60007 Alpha occ. eigenvalues -- -0.59837 -0.55395 -0.52317 -0.50031 -0.47355 Alpha occ. eigenvalues -- -0.46628 -0.36011 -0.35772 Alpha virt. eigenvalues -- 0.19074 0.19598 0.28436 0.28795 0.30650 Alpha virt. eigenvalues -- 0.32491 0.33130 0.35811 0.36386 0.37657 Alpha virt. eigenvalues -- 0.38350 0.38858 0.43959 0.50100 0.52804 Alpha virt. eigenvalues -- 0.59322 0.61889 0.84699 0.90400 0.93233 Alpha virt. eigenvalues -- 0.94703 0.94795 1.01732 1.02436 1.05225 Alpha virt. eigenvalues -- 1.08839 1.09194 1.12128 1.12278 1.14940 Alpha virt. eigenvalues -- 1.19770 1.22974 1.27959 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35044 1.37237 1.40348 1.40374 1.44131 Alpha virt. eigenvalues -- 1.46254 1.48755 1.62205 1.62850 1.65959 Alpha virt. eigenvalues -- 1.72738 1.77104 1.97781 2.18739 2.25871 Alpha virt. eigenvalues -- 2.48887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266844 0.398168 0.267377 -0.048756 -0.050449 0.548922 2 H 0.398168 0.461291 -0.041281 -0.000202 0.002268 -0.040248 3 C 0.267377 -0.041281 5.458832 0.387699 0.391211 -0.078366 4 H -0.048756 -0.000202 0.387699 0.503914 -0.023234 0.000599 5 H -0.050449 0.002268 0.391211 -0.023234 0.500922 0.001950 6 C 0.548922 -0.040248 -0.078366 0.000599 0.001950 5.187326 7 H -0.051152 -0.002167 0.002629 -0.000064 0.000056 0.396367 8 H -0.055037 0.002329 -0.001972 0.000077 0.002360 0.399967 9 H 0.003922 -0.000026 -0.044980 -0.001428 -0.001247 -0.000049 10 C -0.090587 -0.000368 0.248156 -0.044980 -0.041211 0.000824 11 C 0.001661 0.000176 -0.090587 0.003922 -0.001294 0.000718 12 H -0.001294 0.001947 -0.041211 -0.001247 0.002906 0.000086 13 H 0.000176 0.000018 -0.000368 -0.000026 0.001947 0.000054 14 C 0.000718 0.000054 0.000824 -0.000049 0.000086 -0.000061 15 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000005 16 H 0.000031 0.000029 0.000000 0.000000 0.000004 0.000000 7 8 9 10 11 12 1 C -0.051152 -0.055037 0.003922 -0.090587 0.001661 -0.001294 2 H -0.002167 0.002329 -0.000026 -0.000368 0.000176 0.001947 3 C 0.002629 -0.001972 -0.044980 0.248156 -0.090587 -0.041211 4 H -0.000064 0.000077 -0.001428 -0.044980 0.003922 -0.001247 5 H 0.000056 0.002360 -0.001247 -0.041211 -0.001294 0.002906 6 C 0.396367 0.399967 -0.000049 0.000824 0.000718 0.000086 7 H 0.467259 -0.021816 0.000001 -0.000071 0.000006 0.000001 8 H -0.021816 0.471945 0.000000 0.000000 0.000031 0.000004 9 H 0.000001 0.000000 0.503915 0.387699 -0.048756 -0.023234 10 C -0.000071 0.000000 0.387699 5.458832 0.267377 0.391211 11 C 0.000006 0.000031 -0.048756 0.267377 5.266844 -0.050449 12 H 0.000001 0.000004 -0.023234 0.391211 -0.050449 0.500922 13 H 0.000001 0.000029 -0.000202 -0.041281 0.398168 0.002268 14 C 0.000005 0.000000 0.000599 -0.078366 0.548922 0.001950 15 H 0.000000 0.000000 -0.000064 0.002629 -0.051152 0.000056 16 H 0.000000 0.000000 0.000077 -0.001972 -0.055037 0.002360 13 14 15 16 1 C 0.000176 0.000718 0.000006 0.000031 2 H 0.000018 0.000054 0.000001 0.000029 3 C -0.000368 0.000824 -0.000071 0.000000 4 H -0.000026 -0.000049 0.000001 0.000000 5 H 0.001947 0.000086 0.000001 0.000004 6 C 0.000054 -0.000061 0.000005 0.000000 7 H 0.000001 0.000005 0.000000 0.000000 8 H 0.000029 0.000000 0.000000 0.000000 9 H -0.000202 0.000599 -0.000064 0.000077 10 C -0.041281 -0.078366 0.002629 -0.001972 11 C 0.398168 0.548922 -0.051152 -0.055037 12 H 0.002268 0.001950 0.000056 0.002360 13 H 0.461291 -0.040248 -0.002167 0.002329 14 C -0.040248 5.187326 0.396367 0.399967 15 H -0.002167 0.396367 0.467260 -0.021816 16 H 0.002329 0.399967 -0.021816 0.471944 Mulliken atomic charges: 1 1 C -0.190552 2 H 0.218011 3 C -0.457892 4 H 0.223772 5 H 0.213725 6 C -0.418094 7 H 0.208946 8 H 0.202083 9 H 0.223772 10 C -0.457892 11 C -0.190551 12 H 0.213725 13 H 0.218011 14 C -0.418094 15 H 0.208945 16 H 0.202083 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027460 2 H 0.000000 3 C -0.020394 4 H 0.000000 5 H 0.000000 6 C -0.007065 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.020395 11 C 0.027460 12 H 0.000000 13 H 0.000000 14 C -0.007066 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 733.6683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3777 Z= 0.0000 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7868 YY= -38.3600 ZZ= -36.3415 XY= 0.0000 XZ= -0.5393 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9574 YY= 0.4695 ZZ= 2.4879 XY= 0.0000 XZ= -0.5393 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.1817 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.1437 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8842 YYZ= 0.0000 XYZ= -0.2297 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -708.1519 YYYY= -251.7684 ZZZZ= -93.0495 XXXY= 0.0000 XXXZ= -7.4224 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.0338 ZZZY= 0.0000 XXYY= -136.0718 XXZZ= -120.2278 YYZZ= -59.9612 XXYZ= 0.0000 YYXZ= 3.7370 ZZXY= 0.0000 N-N= 2.188286003179D+02 E-N=-9.759106306987D+02 KE= 2.312795718689D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012598 0.000012672 -0.000005505 2 1 -0.000001886 0.000006135 -0.000000513 3 6 -0.000006909 0.000002816 0.000006359 4 1 -0.000000912 0.000000516 0.000001857 5 1 0.000000075 -0.000001078 0.000000689 6 6 -0.000004756 -0.000047824 -0.000015385 7 1 -0.000001734 -0.000003501 -0.000001689 8 1 0.000000471 -0.000009271 0.000000033 9 1 -0.000001516 0.000000955 -0.000001489 10 6 -0.000005414 0.000005854 -0.000004942 11 6 -0.000015429 0.000005750 0.000006623 12 1 0.000000885 0.000000353 -0.000000890 13 1 -0.000006178 -0.000000658 0.000002401 14 6 0.000042378 0.000025147 0.000007488 15 1 0.000004525 -0.000000920 0.000002939 16 1 0.000008996 0.000003055 0.000002024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047824 RMS 0.000011372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163363 RMS 0.000037883 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00657 0.00657 0.01726 0.01726 Eigenvalues --- 0.03205 0.03205 0.03205 0.03205 0.04129 Eigenvalues --- 0.04129 0.05421 0.05421 0.09217 0.09217 Eigenvalues --- 0.12754 0.12754 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21962 0.21962 Eigenvalues --- 0.22000 0.22000 0.27560 0.31530 0.31530 Eigenvalues --- 0.35171 0.35171 0.35405 0.35405 0.36378 Eigenvalues --- 0.36378 0.36657 0.36658 0.36817 0.36818 Eigenvalues --- 0.63035 0.630351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.96171145D-06. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00512447 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00001172 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03494 0.00000 0.00000 0.00000 0.00000 2.03494 R2 2.85012 0.00001 0.00000 0.00003 0.00003 2.85014 R3 2.48616 0.00001 0.00000 0.00002 0.00002 2.48619 R4 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 R5 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R6 2.93111 0.00005 0.00000 0.00018 0.00018 2.93130 R7 2.02822 0.00000 0.00000 0.00000 0.00000 2.02822 R8 2.03066 0.00000 0.00000 0.00000 0.00000 2.03066 R9 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 R10 2.85012 0.00001 0.00000 0.00003 0.00003 2.85014 R11 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R12 2.03495 0.00000 0.00000 0.00000 0.00000 2.03494 R13 2.48616 0.00001 0.00000 0.00002 0.00002 2.48619 R14 2.02823 0.00000 0.00000 -0.00001 -0.00001 2.02822 R15 2.03065 0.00000 0.00000 0.00001 0.00001 2.03066 A1 2.01246 0.00001 0.00000 0.00007 0.00007 2.01253 A2 2.08920 0.00001 0.00000 0.00004 0.00004 2.08925 A3 2.18152 -0.00002 0.00000 -0.00011 -0.00011 2.18141 A4 1.90770 -0.00004 0.00000 -0.00025 -0.00025 1.90745 A5 1.91988 -0.00006 0.00000 -0.00011 -0.00011 1.91977 A6 1.95465 0.00016 0.00000 0.00082 0.00082 1.95547 A7 1.87577 0.00002 0.00000 -0.00014 -0.00014 1.87563 A8 1.89209 -0.00007 0.00000 -0.00049 -0.00049 1.89159 A9 1.91186 -0.00002 0.00000 0.00014 0.00014 1.91200 A10 2.12648 0.00000 0.00000 0.00002 0.00002 2.12651 A11 2.12688 0.00000 0.00000 -0.00001 -0.00001 2.12686 A12 2.02982 0.00000 0.00000 -0.00001 -0.00001 2.02981 A13 1.89208 -0.00007 0.00000 -0.00049 -0.00049 1.89159 A14 1.95465 0.00016 0.00000 0.00081 0.00081 1.95547 A15 1.91186 -0.00002 0.00000 0.00014 0.00014 1.91200 A16 1.90770 -0.00004 0.00000 -0.00025 -0.00025 1.90745 A17 1.87577 0.00002 0.00000 -0.00014 -0.00014 1.87563 A18 1.91988 -0.00006 0.00000 -0.00011 -0.00011 1.91977 A19 2.01246 0.00001 0.00000 0.00007 0.00007 2.01253 A20 2.18152 -0.00002 0.00000 -0.00011 -0.00011 2.18141 A21 2.08920 0.00001 0.00000 0.00004 0.00004 2.08925 A22 2.12648 0.00000 0.00000 0.00002 0.00002 2.12650 A23 2.12688 0.00000 0.00000 -0.00001 -0.00001 2.12687 A24 2.02982 0.00000 0.00000 -0.00001 -0.00001 2.02981 D1 1.10441 0.00002 0.00000 0.00322 0.00322 1.10762 D2 -3.12315 -0.00001 0.00000 0.00283 0.00283 -3.12032 D3 -0.99268 0.00003 0.00000 0.00349 0.00349 -0.98919 D4 -2.03798 0.00004 0.00000 0.00455 0.00455 -2.03343 D5 0.01766 0.00001 0.00000 0.00416 0.00416 0.02182 D6 2.14813 0.00005 0.00000 0.00482 0.00482 2.15295 D7 -0.00202 0.00001 0.00000 0.00060 0.00060 -0.00142 D8 3.13640 0.00002 0.00000 0.00094 0.00094 3.13734 D9 3.14040 -0.00001 0.00000 -0.00079 -0.00079 3.13961 D10 -0.00438 0.00000 0.00000 -0.00044 -0.00044 -0.00482 D11 3.04921 -0.00001 0.00000 0.00243 0.00243 3.05164 D12 -1.12781 0.00000 0.00000 0.00229 0.00229 -1.12551 D13 1.00724 0.00002 0.00000 0.00280 0.00280 1.01004 D14 0.94304 -0.00001 0.00000 0.00256 0.00256 0.94561 D15 3.04921 -0.00001 0.00000 0.00243 0.00243 3.05164 D16 -1.09893 0.00001 0.00000 0.00294 0.00294 -1.09599 D17 -1.09893 0.00001 0.00000 0.00294 0.00294 -1.09599 D18 1.00724 0.00002 0.00000 0.00280 0.00280 1.01004 D19 -3.14090 0.00004 0.00000 0.00332 0.00332 -3.13759 D20 -0.99268 0.00003 0.00000 0.00349 0.00349 -0.98919 D21 2.14813 0.00005 0.00000 0.00482 0.00482 2.15295 D22 1.10441 0.00002 0.00000 0.00322 0.00322 1.10762 D23 -2.03798 0.00004 0.00000 0.00455 0.00455 -2.03343 D24 -3.12315 -0.00001 0.00000 0.00283 0.00283 -3.12032 D25 0.01766 0.00001 0.00000 0.00416 0.00416 0.02182 D26 3.14040 -0.00002 0.00000 -0.00079 -0.00079 3.13961 D27 -0.00438 0.00000 0.00000 -0.00044 -0.00044 -0.00482 D28 -0.00202 0.00001 0.00000 0.00060 0.00060 -0.00142 D29 3.13640 0.00002 0.00000 0.00094 0.00094 3.13734 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.019800 0.001800 NO RMS Displacement 0.005122 0.001200 NO Predicted change in Energy=-9.808895D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001965 0.000700 -0.001015 2 1 0 -0.003204 0.004875 1.075822 3 6 0 1.362232 0.000664 -0.644232 4 1 0 1.884115 -0.915193 -0.379204 5 1 0 1.263038 0.017982 -1.724477 6 6 0 -1.143954 -0.004480 -0.654256 7 1 0 -2.088161 -0.005979 -0.143942 8 1 0 -1.183144 -0.004855 -1.728120 9 1 0 3.218368 1.098010 -0.606883 10 6 0 2.223424 1.205433 -0.182686 11 6 0 1.634553 2.522972 -0.620958 12 1 0 2.325999 1.185834 0.897204 13 1 0 1.476113 2.626518 -1.681038 14 6 0 1.316980 3.512799 0.185443 15 1 0 0.901484 4.431578 -0.182191 16 1 0 1.456775 3.445305 1.248751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076846 0.000000 3 C 1.508231 2.196137 0.000000 4 H 2.130537 2.554525 1.086921 0.000000 5 H 2.137955 3.073306 1.084928 1.751089 0.000000 6 C 1.315633 2.072334 2.506212 3.173997 2.634291 7 H 2.091097 2.415572 3.486480 4.081789 3.705293 8 H 2.092393 3.042112 2.766548 3.472229 2.446291 9 H 3.455678 3.795387 2.156572 2.425913 2.497758 10 C 2.537074 2.825429 1.551175 2.156572 2.170138 11 C 3.069915 3.449945 2.537073 3.455678 2.762382 12 H 2.762383 2.617585 2.170138 2.497758 3.060552 13 H 3.449945 4.081871 2.825429 3.795386 2.617585 14 C 3.756225 3.852426 3.609086 4.499731 3.983020 15 H 4.525674 4.690069 4.478702 5.439884 4.689264 16 H 3.944001 3.741390 3.931651 4.674057 4.541384 6 7 8 9 10 6 C 0.000000 7 H 1.073289 0.000000 8 H 1.074579 1.824466 0.000000 9 H 4.499731 5.439885 4.674056 0.000000 10 C 3.609086 4.478703 3.931650 1.086921 0.000000 11 C 3.756225 4.525675 3.944000 2.130537 1.508231 12 H 3.983021 4.689266 4.541383 1.751089 1.084928 13 H 3.852426 4.690070 3.741389 2.554525 2.196136 14 C 4.374076 4.907675 4.720830 3.173997 2.506211 15 H 4.907675 5.350827 5.139797 4.081787 3.486479 16 H 4.720831 5.139798 5.266360 3.472230 2.766549 11 12 13 14 15 11 C 0.000000 12 H 2.137956 0.000000 13 H 1.076845 3.073306 0.000000 14 C 1.315633 2.634291 2.072335 0.000000 15 H 2.091096 3.705293 2.415571 1.073288 0.000000 16 H 2.092394 2.446293 3.042113 1.074579 1.824466 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 1.461991 -0.106592 0.467629 2 1 0 1.346346 -0.203265 1.533874 3 6 0 0.760458 1.075829 -0.152445 4 1 0 1.188825 1.994143 0.240743 5 1 0 0.915465 1.077876 -1.226241 6 6 0 2.178488 -0.990236 -0.193201 7 1 0 2.658462 -1.813425 0.300697 8 1 0 2.313497 -0.929328 -1.257523 9 1 0 -1.188826 1.994143 -0.240743 10 6 0 -0.760458 1.075829 0.152445 11 6 0 -1.461991 -0.106593 -0.467629 12 1 0 -0.915466 1.077876 1.226241 13 1 0 -1.346346 -0.203264 -1.533874 14 6 0 -2.178488 -0.990237 0.193201 15 1 0 -2.658461 -1.813424 -0.300697 16 1 0 -2.313498 -0.929330 1.257524 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7208993 2.1947847 1.7876176 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 218.7755762494 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) = -231.691665748 A.U. after 14 cycles Convg = 0.2027D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013357 -0.000006422 0.000019453 2 1 -0.000005029 0.000049508 -0.000004300 3 6 0.000037180 0.000047225 0.000018769 4 1 0.000003496 -0.000016985 -0.000005190 5 1 0.000004116 0.000023561 -0.000002422 6 6 -0.000004629 -0.000038197 -0.000010654 7 1 0.000001661 -0.000006780 -0.000000343 8 1 -0.000000874 0.000019174 -0.000003056 9 1 0.000017649 0.000002676 0.000002956 10 6 -0.000032608 -0.000050309 -0.000019252 11 6 0.000008060 -0.000008100 -0.000021361 12 1 -0.000019871 -0.000012932 0.000004046 13 1 -0.000046804 -0.000014484 0.000009699 14 6 0.000035062 0.000017598 0.000007523 15 1 0.000006741 0.000001339 -0.000000601 16 1 -0.000017507 -0.000006873 0.000004734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050309 RMS 0.000020390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086215 RMS 0.000014955 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.44D+00 RLast= 1.60D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00167 0.00349 0.00657 0.01726 0.01881 Eigenvalues --- 0.03202 0.03205 0.03205 0.03332 0.04124 Eigenvalues --- 0.04333 0.05421 0.05539 0.09224 0.09268 Eigenvalues --- 0.12759 0.12806 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.21861 0.21963 Eigenvalues --- 0.22000 0.23719 0.30457 0.31530 0.31625 Eigenvalues --- 0.35171 0.35275 0.35405 0.35412 0.36378 Eigenvalues --- 0.36383 0.36657 0.36660 0.36817 0.36819 Eigenvalues --- 0.63018 0.630351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.19835648D-06. Quartic linear search produced a step of 0.77562. Iteration 1 RMS(Cart)= 0.00768898 RMS(Int)= 0.00002321 Iteration 2 RMS(Cart)= 0.00003189 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03494 0.00000 0.00000 -0.00002 -0.00002 2.03492 R2 2.85014 0.00000 0.00002 -0.00002 0.00000 2.85014 R3 2.48619 0.00001 0.00002 0.00003 0.00004 2.48623 R4 2.05398 0.00001 0.00000 0.00007 0.00007 2.05406 R5 2.05022 0.00000 0.00000 0.00001 0.00001 2.05023 R6 2.93130 -0.00009 0.00014 -0.00059 -0.00044 2.93085 R7 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02822 R8 2.03066 0.00000 0.00000 0.00001 0.00001 2.03067 R9 2.05398 0.00001 0.00000 0.00007 0.00007 2.05405 R10 2.85014 0.00000 0.00002 -0.00002 0.00000 2.85014 R11 2.05022 0.00000 0.00000 0.00001 0.00001 2.05023 R12 2.03494 0.00000 0.00000 -0.00002 -0.00002 2.03492 R13 2.48619 0.00001 0.00002 0.00003 0.00004 2.48623 R14 2.02822 0.00000 -0.00001 0.00000 -0.00001 2.02821 R15 2.03066 0.00000 0.00001 0.00001 0.00002 2.03068 A1 2.01253 0.00001 0.00005 0.00012 0.00017 2.01270 A2 2.08925 0.00000 0.00003 0.00001 0.00005 2.08930 A3 2.18141 -0.00002 -0.00009 -0.00013 -0.00022 2.18119 A4 1.90745 0.00001 -0.00020 0.00022 0.00003 1.90747 A5 1.91977 0.00000 -0.00008 -0.00006 -0.00015 1.91962 A6 1.95547 0.00000 0.00063 -0.00016 0.00048 1.95594 A7 1.87563 0.00000 -0.00011 0.00011 0.00000 1.87562 A8 1.89159 0.00000 -0.00038 0.00006 -0.00032 1.89127 A9 1.91200 0.00000 0.00011 -0.00016 -0.00006 1.91195 A10 2.12651 0.00000 0.00002 -0.00002 0.00000 2.12651 A11 2.12686 0.00000 -0.00001 0.00002 0.00001 2.12687 A12 2.02981 0.00000 -0.00001 0.00000 -0.00001 2.02981 A13 1.89159 0.00000 -0.00038 0.00006 -0.00032 1.89127 A14 1.95547 0.00000 0.00063 -0.00016 0.00048 1.95594 A15 1.91200 0.00000 0.00011 -0.00016 -0.00006 1.91195 A16 1.90745 0.00001 -0.00020 0.00023 0.00003 1.90747 A17 1.87563 0.00000 -0.00011 0.00011 0.00000 1.87562 A18 1.91977 0.00000 -0.00008 -0.00006 -0.00015 1.91962 A19 2.01253 0.00001 0.00005 0.00012 0.00017 2.01270 A20 2.18141 -0.00002 -0.00009 -0.00013 -0.00022 2.18119 A21 2.08925 0.00000 0.00003 0.00001 0.00005 2.08929 A22 2.12650 0.00000 0.00002 -0.00001 0.00000 2.12651 A23 2.12687 0.00000 -0.00001 0.00001 0.00000 2.12687 A24 2.02981 0.00000 -0.00001 0.00000 -0.00001 2.02981 D1 1.10762 0.00002 0.00250 0.00454 0.00704 1.11466 D2 -3.12032 0.00003 0.00219 0.00477 0.00697 -3.11335 D3 -0.98919 0.00002 0.00271 0.00441 0.00712 -0.98207 D4 -2.03343 0.00001 0.00353 0.00375 0.00728 -2.02614 D5 0.02182 0.00002 0.00323 0.00398 0.00721 0.02903 D6 2.15295 0.00001 0.00374 0.00362 0.00736 2.16031 D7 -0.00142 -0.00001 0.00046 -0.00072 -0.00025 -0.00167 D8 3.13734 -0.00002 0.00073 -0.00137 -0.00064 3.13670 D9 3.13961 0.00000 -0.00061 0.00010 -0.00051 3.13910 D10 -0.00482 -0.00001 -0.00034 -0.00055 -0.00089 -0.00571 D11 3.05164 0.00001 0.00188 0.00332 0.00520 3.05684 D12 -1.12551 0.00001 0.00178 0.00354 0.00532 -1.12019 D13 1.01004 0.00001 0.00217 0.00324 0.00542 1.01546 D14 0.94561 0.00000 0.00199 0.00309 0.00508 0.95069 D15 3.05164 0.00001 0.00188 0.00332 0.00520 3.05684 D16 -1.09599 0.00000 0.00228 0.00302 0.00530 -1.09069 D17 -1.09599 0.00000 0.00228 0.00302 0.00530 -1.09069 D18 1.01004 0.00001 0.00217 0.00324 0.00542 1.01546 D19 -3.13759 0.00000 0.00257 0.00294 0.00551 -3.13207 D20 -0.98919 0.00002 0.00271 0.00441 0.00712 -0.98207 D21 2.15295 0.00001 0.00374 0.00362 0.00736 2.16030 D22 1.10762 0.00002 0.00250 0.00454 0.00704 1.11466 D23 -2.03343 0.00001 0.00353 0.00375 0.00728 -2.02614 D24 -3.12032 0.00003 0.00219 0.00477 0.00697 -3.11335 D25 0.02182 0.00002 0.00323 0.00398 0.00721 0.02903 D26 3.13961 0.00000 -0.00061 0.00010 -0.00051 3.13910 D27 -0.00482 -0.00001 -0.00034 -0.00055 -0.00089 -0.00571 D28 -0.00142 -0.00001 0.00046 -0.00072 -0.00025 -0.00167 D29 3.13734 -0.00002 0.00073 -0.00137 -0.00064 3.13670 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.028625 0.001800 NO RMS Displacement 0.007684 0.001200 NO Predicted change in Energy=-9.384220D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004176 0.003085 -0.002690 2 1 0 -0.007581 0.016402 1.074057 3 6 0 1.361188 0.001250 -0.643419 4 1 0 1.882338 -0.914229 -0.375501 5 1 0 1.263808 0.016229 -1.723870 6 6 0 -1.144825 -0.010975 -0.658184 7 1 0 -2.090062 -0.011128 -0.149787 8 1 0 -1.181824 -0.020003 -1.732096 9 1 0 3.216303 1.099638 -0.610183 10 6 0 2.222387 1.206250 -0.183281 11 6 0 1.631792 2.523941 -0.618762 12 1 0 2.327805 1.185849 0.896327 13 1 0 1.464165 2.626006 -1.677560 14 6 0 1.323202 3.515684 0.188809 15 1 0 0.906368 4.434714 -0.176658 16 1 0 1.471765 3.449450 1.251016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076834 0.000000 3 C 1.508229 2.196242 0.000000 4 H 2.130584 2.557163 1.086959 0.000000 5 H 2.137854 3.073243 1.084934 1.751123 0.000000 6 C 1.315656 2.072374 2.506086 3.171671 2.633997 7 H 2.091114 2.415633 3.486395 4.080013 3.704987 8 H 2.092423 3.042148 2.766329 3.468297 2.445914 9 H 3.455859 3.795193 2.156157 2.426973 2.495258 10 C 2.537283 2.823011 1.550941 2.156157 2.169894 11 C 3.067679 3.441065 2.537283 3.455859 2.765013 12 H 2.765013 2.617865 2.169894 2.495258 3.060316 13 H 3.441065 4.067858 2.823012 3.795194 2.617866 14 C 3.759914 3.847028 3.611826 4.500579 3.988490 15 H 4.527548 4.681995 4.481108 5.440887 4.695172 16 H 3.953177 3.742405 3.935885 4.675021 4.547549 6 7 8 9 10 6 C 0.000000 7 H 1.073285 0.000000 8 H 1.074587 1.824466 0.000000 9 H 4.500578 5.440889 4.675020 0.000000 10 C 3.611826 4.481111 3.935884 1.086959 0.000000 11 C 3.759914 4.527550 3.953176 2.130584 1.508230 12 H 3.988489 4.695174 4.547547 1.751123 1.084934 13 H 3.847028 4.681997 3.742405 2.557163 2.196242 14 C 4.387012 4.919697 4.739843 3.171671 2.506086 15 H 4.919696 5.361420 5.159887 4.080010 3.486393 16 H 4.739844 5.159889 5.289385 3.468298 2.766331 11 12 13 14 15 11 C 0.000000 12 H 2.137854 0.000000 13 H 1.076834 3.073243 0.000000 14 C 1.315656 2.633997 2.072373 0.000000 15 H 2.091112 3.704984 2.415630 1.073282 0.000000 16 H 2.092425 2.445915 3.042150 1.074589 1.824465 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 1.460552 -0.109379 0.468456 2 1 0 1.336582 -0.212924 1.533107 3 6 0 0.760774 1.074793 -0.150256 4 1 0 1.188173 1.992041 0.246566 5 1 0 0.918781 1.079660 -1.223611 6 6 0 2.185088 -0.986773 -0.191981 7 1 0 2.663786 -1.811396 0.300752 8 1 0 2.328021 -0.919231 -1.254876 9 1 0 -1.188173 1.992041 -0.246565 10 6 0 -0.760774 1.074793 0.150256 11 6 0 -1.460552 -0.109379 -0.468456 12 1 0 -0.918781 1.079659 1.223611 13 1 0 -1.336582 -0.212924 -1.533106 14 6 0 -2.185089 -0.986773 0.191981 15 1 0 -2.663785 -1.811394 -0.300752 16 1 0 -2.328021 -0.919232 1.254878 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7398414 2.1879696 1.7844930 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 218.7406067529 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) = -231.691666830 A.U. after 9 cycles Convg = 0.6317D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001906 0.000015147 0.000022013 2 1 -0.000003296 0.000015954 -0.000004606 3 6 0.000051450 0.000016320 -0.000011434 4 1 -0.000016997 -0.000017435 -0.000023748 5 1 -0.000005528 0.000003900 -0.000004707 6 6 -0.000002739 0.000013664 0.000003735 7 1 0.000000952 -0.000009147 0.000000939 8 1 -0.000000944 -0.000004348 -0.000001207 9 1 0.000013516 0.000019927 0.000024048 10 6 0.000005004 -0.000054581 0.000005441 11 6 -0.000017783 -0.000001587 -0.000018972 12 1 -0.000004894 0.000003177 0.000005885 13 1 -0.000015277 -0.000003480 0.000005886 14 6 -0.000012854 -0.000004741 0.000000283 15 1 0.000007668 0.000004782 -0.000002750 16 1 0.000003630 0.000002450 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054581 RMS 0.000015210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083194 RMS 0.000019160 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.15D+00 RLast= 2.96D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00157 0.00290 0.00657 0.01726 0.01882 Eigenvalues --- 0.03202 0.03205 0.03205 0.03374 0.04122 Eigenvalues --- 0.04345 0.05421 0.05557 0.09228 0.09346 Eigenvalues --- 0.12762 0.12872 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.21964 0.21987 Eigenvalues --- 0.22000 0.25676 0.31530 0.31568 0.31855 Eigenvalues --- 0.35171 0.35285 0.35405 0.35429 0.36378 Eigenvalues --- 0.36388 0.36658 0.36660 0.36817 0.36820 Eigenvalues --- 0.63018 0.630351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.29266402D-07. Quartic linear search produced a step of 0.17941. Iteration 1 RMS(Cart)= 0.00196687 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03492 0.00000 0.00000 -0.00001 -0.00002 2.03491 R2 2.85014 0.00002 0.00000 0.00006 0.00006 2.85020 R3 2.48623 0.00000 0.00001 0.00000 0.00001 2.48624 R4 2.05406 0.00000 0.00001 0.00000 0.00001 2.05406 R5 2.05023 0.00001 0.00000 0.00002 0.00002 2.05025 R6 2.93085 -0.00003 -0.00008 -0.00006 -0.00013 2.93072 R7 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R8 2.03067 0.00000 0.00000 0.00000 0.00001 2.03068 R9 2.05405 0.00000 0.00001 0.00000 0.00001 2.05406 R10 2.85014 0.00002 0.00000 0.00006 0.00006 2.85020 R11 2.05023 0.00001 0.00000 0.00002 0.00002 2.05025 R12 2.03492 0.00000 0.00000 -0.00001 -0.00001 2.03491 R13 2.48623 0.00000 0.00001 0.00000 0.00001 2.48624 R14 2.02821 0.00000 0.00000 0.00001 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.01270 0.00000 0.00003 0.00000 0.00004 2.01274 A2 2.08930 -0.00001 0.00001 -0.00004 -0.00003 2.08927 A3 2.18119 0.00001 -0.00004 0.00003 -0.00001 2.18118 A4 1.90747 0.00001 0.00001 0.00001 0.00001 1.90749 A5 1.91962 0.00002 -0.00003 -0.00002 -0.00005 1.91957 A6 1.95594 -0.00008 0.00009 -0.00030 -0.00022 1.95572 A7 1.87562 -0.00002 0.00000 -0.00007 -0.00007 1.87556 A8 1.89127 0.00004 -0.00006 0.00031 0.00025 1.89152 A9 1.91195 0.00002 -0.00001 0.00009 0.00008 1.91203 A10 2.12651 0.00000 0.00000 -0.00001 -0.00001 2.12650 A11 2.12687 0.00000 0.00000 0.00001 0.00001 2.12688 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A13 1.89127 0.00004 -0.00006 0.00031 0.00025 1.89152 A14 1.95594 -0.00008 0.00009 -0.00030 -0.00022 1.95572 A15 1.91195 0.00002 -0.00001 0.00009 0.00008 1.91203 A16 1.90747 0.00001 0.00001 0.00001 0.00001 1.90749 A17 1.87562 -0.00002 0.00000 -0.00007 -0.00007 1.87556 A18 1.91962 0.00002 -0.00003 -0.00002 -0.00005 1.91957 A19 2.01270 0.00000 0.00003 0.00000 0.00003 2.01274 A20 2.18119 0.00001 -0.00004 0.00003 -0.00001 2.18118 A21 2.08929 -0.00001 0.00001 -0.00004 -0.00003 2.08927 A22 2.12651 0.00000 0.00000 -0.00001 -0.00001 2.12650 A23 2.12687 0.00000 0.00000 0.00001 0.00001 2.12688 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 D1 1.11466 0.00001 0.00126 0.00137 0.00263 1.11729 D2 -3.11335 0.00001 0.00125 0.00128 0.00252 -3.11083 D3 -0.98207 0.00000 0.00128 0.00117 0.00244 -0.97963 D4 -2.02614 0.00001 0.00131 0.00147 0.00278 -2.02337 D5 0.02903 0.00001 0.00129 0.00138 0.00267 0.03170 D6 2.16031 0.00000 0.00132 0.00127 0.00259 2.16290 D7 -0.00167 -0.00001 -0.00005 -0.00022 -0.00026 -0.00193 D8 3.13670 0.00000 -0.00011 0.00031 0.00019 3.13690 D9 3.13910 -0.00001 -0.00009 -0.00032 -0.00042 3.13869 D10 -0.00571 0.00001 -0.00016 0.00020 0.00004 -0.00567 D11 3.05684 0.00001 0.00093 -0.00086 0.00007 3.05691 D12 -1.12019 0.00000 0.00095 -0.00083 0.00012 -1.12007 D13 1.01546 -0.00001 0.00097 -0.00101 -0.00003 1.01542 D14 0.95069 0.00001 0.00091 -0.00089 0.00002 0.95071 D15 3.05684 0.00001 0.00093 -0.00086 0.00007 3.05691 D16 -1.09069 0.00000 0.00095 -0.00103 -0.00008 -1.09077 D17 -1.09069 0.00000 0.00095 -0.00103 -0.00008 -1.09077 D18 1.01546 -0.00001 0.00097 -0.00101 -0.00003 1.01543 D19 -3.13207 -0.00002 0.00099 -0.00118 -0.00019 -3.13226 D20 -0.98207 0.00000 0.00128 0.00117 0.00244 -0.97963 D21 2.16030 0.00000 0.00132 0.00127 0.00259 2.16290 D22 1.11466 0.00001 0.00126 0.00137 0.00263 1.11729 D23 -2.02614 0.00001 0.00131 0.00147 0.00278 -2.02337 D24 -3.11335 0.00001 0.00125 0.00127 0.00252 -3.11083 D25 0.02903 0.00001 0.00129 0.00138 0.00267 0.03170 D26 3.13910 -0.00001 -0.00009 -0.00032 -0.00042 3.13869 D27 -0.00571 0.00001 -0.00016 0.00020 0.00004 -0.00567 D28 -0.00167 -0.00001 -0.00005 -0.00022 -0.00026 -0.00193 D29 3.13670 0.00000 -0.00011 0.00031 0.00019 3.13690 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007883 0.001800 NO RMS Displacement 0.001966 0.001200 NO Predicted change in Energy=-1.412667D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004615 0.003587 -0.003205 2 1 0 -0.008259 0.019001 1.073504 3 6 0 1.360894 0.001615 -0.643705 4 1 0 1.881733 -0.914137 -0.376093 5 1 0 1.263657 0.016982 -1.724172 6 6 0 -1.145136 -0.012839 -0.658879 7 1 0 -2.090457 -0.013141 -0.150639 8 1 0 -1.181943 -0.024174 -1.732778 9 1 0 3.216083 1.100102 -0.609504 10 6 0 2.221985 1.206354 -0.182922 11 6 0 1.631244 2.524105 -0.618142 12 1 0 2.327101 1.185673 0.896719 13 1 0 1.461605 2.625591 -1.676668 14 6 0 1.324905 3.516609 0.189358 15 1 0 0.908198 4.435760 -0.175956 16 1 0 1.475658 3.451074 1.251301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.508263 2.196290 0.000000 4 H 2.130627 2.558153 1.086964 0.000000 5 H 2.137854 3.073234 1.084943 1.751091 0.000000 6 C 1.315661 2.072354 2.506117 3.170842 2.634012 7 H 2.091113 2.415597 3.486424 4.079328 3.704995 8 H 2.092437 3.042140 2.766364 3.466806 2.445962 9 H 3.455841 3.794427 2.156285 2.427370 2.495516 10 C 2.537064 2.821773 1.550869 2.156285 2.169897 11 C 3.067114 3.438776 2.537064 3.455841 2.764795 12 H 2.764795 2.616540 2.169897 2.495516 3.060364 13 H 3.438776 4.064266 2.821773 3.794427 2.616540 14 C 3.761120 3.846076 3.612543 4.501255 3.989078 15 H 4.528491 4.680684 4.481670 5.441436 4.695629 16 H 3.956029 3.743361 3.937383 4.676363 4.548778 6 7 8 9 10 6 C 0.000000 7 H 1.073284 0.000000 8 H 1.074590 1.824467 0.000000 9 H 4.501255 5.441436 4.676363 0.000000 10 C 3.612544 4.481670 3.937383 1.086964 0.000000 11 C 3.761120 4.528491 3.956029 2.130627 1.508263 12 H 3.989078 4.695629 4.548777 1.751091 1.084943 13 H 3.846076 4.680685 3.743361 2.558153 2.196290 14 C 4.390628 4.923356 4.745107 3.170842 2.506117 15 H 4.923355 5.365193 5.165598 4.079327 3.486424 16 H 4.745107 5.165598 5.295746 3.466806 2.766363 11 12 13 14 15 11 C 0.000000 12 H 2.137854 0.000000 13 H 1.076826 3.073234 0.000000 14 C 1.315661 2.634012 2.072354 0.000000 15 H 2.091112 3.704994 2.415596 1.073284 0.000000 16 H 2.092438 2.445961 3.042140 1.074590 1.824467 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 1.460232 -0.109938 0.468529 2 1 0 1.334203 -0.214847 1.532797 3 6 0 0.760739 1.074410 -0.150249 4 1 0 1.188390 1.991580 0.246496 5 1 0 0.918834 1.079180 -1.223601 6 6 0 2.186952 -0.985892 -0.191431 7 1 0 2.665613 -1.810488 0.301381 8 1 0 2.332143 -0.916907 -1.253929 9 1 0 -1.188390 1.991579 -0.246496 10 6 0 -0.760739 1.074410 0.150249 11 6 0 -1.460232 -0.109938 -0.468530 12 1 0 -0.918834 1.079180 1.223601 13 1 0 -1.334203 -0.214847 -1.532797 14 6 0 -2.186951 -0.985892 0.191431 15 1 0 -2.665613 -1.810488 -0.301381 16 1 0 -2.332143 -0.916907 1.253930 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7455543 2.1859912 1.7836061 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 218.7313502301 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) = -231.691666994 A.U. after 9 cycles Convg = 0.1612D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014649 0.000002523 0.000003444 2 1 0.000002324 0.000010570 -0.000000526 3 6 0.000035479 0.000007838 0.000005996 4 1 -0.000010045 -0.000007091 -0.000008264 5 1 0.000000349 0.000005175 0.000000701 6 6 0.000000210 -0.000015736 0.000003628 7 1 0.000000328 0.000005619 0.000000676 8 1 -0.000000985 0.000009524 -0.000000346 9 1 0.000004140 0.000011104 0.000008868 10 6 0.000004706 -0.000035033 -0.000010238 11 6 -0.000008198 0.000013052 -0.000000838 12 1 -0.000004712 -0.000002218 -0.000000216 13 1 -0.000008810 -0.000006228 0.000001039 14 6 0.000014443 0.000005360 -0.000004407 15 1 -0.000005424 -0.000001776 -0.000000419 16 1 -0.000009157 -0.000002682 0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035479 RMS 0.000009870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039348 RMS 0.000010302 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.16D+00 RLast= 9.09D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00150 0.00286 0.00657 0.01725 0.01899 Eigenvalues --- 0.03205 0.03205 0.03265 0.03645 0.04123 Eigenvalues --- 0.04362 0.05420 0.05545 0.09227 0.09229 Eigenvalues --- 0.12761 0.12836 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16036 0.21963 0.21985 Eigenvalues --- 0.22000 0.23811 0.29440 0.31530 0.31646 Eigenvalues --- 0.35171 0.35254 0.35405 0.35419 0.36378 Eigenvalues --- 0.36380 0.36658 0.36659 0.36817 0.36819 Eigenvalues --- 0.63025 0.630351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.60618406D-08. Quartic linear search produced a step of 0.19484. Iteration 1 RMS(Cart)= 0.00040632 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R2 2.85020 0.00001 0.00001 0.00005 0.00006 2.85027 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48624 R4 2.05406 0.00000 0.00000 -0.00001 0.00000 2.05406 R5 2.05025 0.00000 0.00000 0.00000 0.00000 2.05024 R6 2.93072 -0.00002 -0.00003 -0.00004 -0.00007 2.93065 R7 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R8 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R9 2.05406 0.00000 0.00000 -0.00001 0.00000 2.05406 R10 2.85020 0.00001 0.00001 0.00005 0.00006 2.85027 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05024 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R13 2.48624 0.00000 0.00000 0.00000 0.00000 2.48624 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.01274 -0.00001 0.00001 -0.00004 -0.00004 2.01270 A2 2.08927 0.00000 -0.00001 0.00000 -0.00001 2.08926 A3 2.18118 0.00001 0.00000 0.00005 0.00005 2.18123 A4 1.90749 0.00001 0.00000 0.00002 0.00002 1.90751 A5 1.91957 0.00001 -0.00001 -0.00002 -0.00003 1.91954 A6 1.95572 -0.00004 -0.00004 -0.00011 -0.00016 1.95557 A7 1.87556 -0.00001 -0.00001 0.00000 -0.00001 1.87554 A8 1.89152 0.00002 0.00005 0.00017 0.00022 1.89174 A9 1.91203 0.00000 0.00002 -0.00004 -0.00002 1.91201 A10 2.12650 0.00000 0.00000 -0.00001 -0.00001 2.12648 A11 2.12688 0.00000 0.00000 0.00001 0.00001 2.12689 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A13 1.89152 0.00002 0.00005 0.00017 0.00021 1.89174 A14 1.95572 -0.00004 -0.00004 -0.00011 -0.00016 1.95557 A15 1.91203 0.00000 0.00002 -0.00004 -0.00002 1.91201 A16 1.90749 0.00001 0.00000 0.00002 0.00002 1.90751 A17 1.87556 -0.00001 -0.00001 0.00000 -0.00001 1.87554 A18 1.91957 0.00001 -0.00001 -0.00002 -0.00003 1.91954 A19 2.01274 -0.00001 0.00001 -0.00004 -0.00004 2.01270 A20 2.18118 0.00001 0.00000 0.00005 0.00005 2.18123 A21 2.08927 0.00000 -0.00001 0.00000 -0.00001 2.08926 A22 2.12650 0.00000 0.00000 -0.00001 -0.00001 2.12648 A23 2.12688 0.00000 0.00000 0.00001 0.00001 2.12689 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 D1 1.11729 0.00001 0.00051 0.00030 0.00081 1.11810 D2 -3.11083 0.00001 0.00049 0.00029 0.00078 -3.11005 D3 -0.97963 0.00000 0.00048 0.00015 0.00063 -0.97900 D4 -2.02337 0.00000 0.00054 0.00009 0.00063 -2.02273 D5 0.03170 0.00000 0.00052 0.00009 0.00061 0.03231 D6 2.16290 -0.00001 0.00050 -0.00005 0.00045 2.16335 D7 -0.00193 0.00000 -0.00005 0.00009 0.00004 -0.00189 D8 3.13690 -0.00001 0.00004 -0.00034 -0.00030 3.13659 D9 3.13869 0.00001 -0.00008 0.00030 0.00022 3.13891 D10 -0.00567 -0.00001 0.00001 -0.00013 -0.00012 -0.00579 D11 3.05691 0.00001 0.00001 0.00022 0.00023 3.05714 D12 -1.12007 0.00000 0.00002 0.00027 0.00030 -1.11978 D13 1.01542 0.00000 -0.00001 0.00014 0.00014 1.01556 D14 0.95071 0.00001 0.00000 0.00016 0.00016 0.95088 D15 3.05691 0.00001 0.00001 0.00022 0.00023 3.05714 D16 -1.09077 0.00000 -0.00002 0.00009 0.00007 -1.09070 D17 -1.09077 0.00000 -0.00002 0.00009 0.00007 -1.09070 D18 1.01543 0.00000 -0.00001 0.00014 0.00014 1.01556 D19 -3.13226 -0.00001 -0.00004 0.00001 -0.00002 -3.13229 D20 -0.97963 0.00000 0.00048 0.00015 0.00063 -0.97900 D21 2.16290 -0.00001 0.00050 -0.00005 0.00045 2.16335 D22 1.11729 0.00001 0.00051 0.00030 0.00081 1.11810 D23 -2.02337 0.00000 0.00054 0.00009 0.00063 -2.02273 D24 -3.11083 0.00001 0.00049 0.00029 0.00078 -3.11005 D25 0.03170 0.00000 0.00052 0.00009 0.00061 0.03231 D26 3.13869 0.00001 -0.00008 0.00030 0.00022 3.13891 D27 -0.00567 -0.00001 0.00001 -0.00013 -0.00012 -0.00579 D28 -0.00193 0.00000 -0.00005 0.00009 0.00004 -0.00189 D29 3.13690 -0.00001 0.00004 -0.00034 -0.00030 3.13659 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001796 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-2.751217D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.087 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,10) 1.5509 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0733 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(10,11) 1.5083 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0849 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(11,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3215 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7061 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9724 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.291 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9834 -DE/DX = 0.0 ! ! A6 A(1,3,10) 112.0547 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4614 -DE/DX = 0.0 ! ! A8 A(4,3,10) 108.3763 -DE/DX = 0.0 ! ! A9 A(5,3,10) 109.5511 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8392 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8613 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(3,10,9) 108.3763 -DE/DX = 0.0 ! ! A14 A(3,10,11) 112.0547 -DE/DX = 0.0 ! ! A15 A(3,10,12) 109.5511 -DE/DX = 0.0 ! ! A16 A(9,10,11) 109.291 -DE/DX = 0.0 ! ! A17 A(9,10,12) 107.4614 -DE/DX = 0.0 ! ! A18 A(11,10,12) 109.9834 -DE/DX = 0.0 ! ! A19 A(10,11,13) 115.3215 -DE/DX = 0.0 ! ! A20 A(10,11,14) 124.9724 -DE/DX = 0.0 ! ! A21 A(13,11,14) 119.7061 -DE/DX = 0.0 ! ! A22 A(11,14,15) 121.8393 -DE/DX = 0.0 ! ! A23 A(11,14,16) 121.8613 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 64.016 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -178.2373 -DE/DX = 0.0 ! ! D3 D(2,1,3,10) -56.1287 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -115.9304 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 1.8162 -DE/DX = 0.0 ! ! D6 D(6,1,3,10) 123.9248 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.1109 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 179.7309 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 179.8334 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.3248 -DE/DX = 0.0 ! ! D11 D(1,3,10,9) 175.1482 -DE/DX = 0.0 ! ! D12 D(1,3,10,11) -64.1755 -DE/DX = 0.0 ! ! D13 D(1,3,10,12) 58.1796 -DE/DX = 0.0 ! ! D14 D(4,3,10,9) 54.4719 -DE/DX = 0.0 ! ! D15 D(4,3,10,11) 175.1482 -DE/DX = 0.0 ! ! D16 D(4,3,10,12) -62.4968 -DE/DX = 0.0 ! ! D17 D(5,3,10,9) -62.4968 -DE/DX = 0.0 ! ! D18 D(5,3,10,11) 58.1796 -DE/DX = 0.0 ! ! D19 D(5,3,10,12) -179.4654 -DE/DX = 0.0 ! ! D20 D(3,10,11,13) -56.1287 -DE/DX = 0.0 ! ! D21 D(3,10,11,14) 123.9248 -DE/DX = 0.0 ! ! D22 D(9,10,11,13) 64.016 -DE/DX = 0.0 ! ! D23 D(9,10,11,14) -115.9304 -DE/DX = 0.0 ! ! D24 D(12,10,11,13) -178.2373 -DE/DX = 0.0 ! ! D25 D(12,10,11,14) 1.8162 -DE/DX = 0.0 ! ! D26 D(10,11,14,15) 179.8334 -DE/DX = 0.0 ! ! D27 D(10,11,14,16) -0.3248 -DE/DX = 0.0 ! ! D28 D(13,11,14,15) -0.1109 -DE/DX = 0.0 ! ! D29 D(13,11,14,16) 179.7309 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004615 0.003587 -0.003205 2 1 0 -0.008259 0.019001 1.073504 3 6 0 1.360894 0.001615 -0.643705 4 1 0 1.881733 -0.914137 -0.376093 5 1 0 1.263657 0.016982 -1.724172 6 6 0 -1.145136 -0.012839 -0.658879 7 1 0 -2.090457 -0.013141 -0.150639 8 1 0 -1.181943 -0.024174 -1.732778 9 1 0 3.216083 1.100102 -0.609504 10 6 0 2.221985 1.206354 -0.182922 11 6 0 1.631244 2.524105 -0.618142 12 1 0 2.327101 1.185673 0.896719 13 1 0 1.461605 2.625591 -1.676668 14 6 0 1.324905 3.516609 0.189358 15 1 0 0.908198 4.435760 -0.175956 16 1 0 1.475658 3.451074 1.251301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.508263 2.196290 0.000000 4 H 2.130627 2.558153 1.086964 0.000000 5 H 2.137854 3.073234 1.084943 1.751091 0.000000 6 C 1.315661 2.072354 2.506117 3.170842 2.634012 7 H 2.091113 2.415597 3.486424 4.079328 3.704995 8 H 2.092437 3.042140 2.766364 3.466806 2.445962 9 H 3.455841 3.794427 2.156285 2.427370 2.495516 10 C 2.537064 2.821773 1.550869 2.156285 2.169897 11 C 3.067114 3.438776 2.537064 3.455841 2.764795 12 H 2.764795 2.616540 2.169897 2.495516 3.060364 13 H 3.438776 4.064266 2.821773 3.794427 2.616540 14 C 3.761120 3.846076 3.612543 4.501255 3.989078 15 H 4.528491 4.680684 4.481670 5.441436 4.695629 16 H 3.956029 3.743361 3.937383 4.676363 4.548778 6 7 8 9 10 6 C 0.000000 7 H 1.073284 0.000000 8 H 1.074590 1.824467 0.000000 9 H 4.501255 5.441436 4.676363 0.000000 10 C 3.612544 4.481670 3.937383 1.086964 0.000000 11 C 3.761120 4.528491 3.956029 2.130627 1.508263 12 H 3.989078 4.695629 4.548777 1.751091 1.084943 13 H 3.846076 4.680685 3.743361 2.558153 2.196290 14 C 4.390628 4.923356 4.745107 3.170842 2.506117 15 H 4.923355 5.365193 5.165598 4.079327 3.486424 16 H 4.745107 5.165598 5.295746 3.466806 2.766363 11 12 13 14 15 11 C 0.000000 12 H 2.137854 0.000000 13 H 1.076826 3.073234 0.000000 14 C 1.315661 2.634012 2.072354 0.000000 15 H 2.091112 3.704994 2.415596 1.073284 0.000000 16 H 2.092438 2.445961 3.042140 1.074590 1.824467 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 1.460232 -0.109938 0.468529 2 1 0 1.334203 -0.214847 1.532797 3 6 0 0.760739 1.074410 -0.150249 4 1 0 1.188390 1.991580 0.246496 5 1 0 0.918834 1.079180 -1.223601 6 6 0 2.186952 -0.985892 -0.191431 7 1 0 2.665613 -1.810488 0.301381 8 1 0 2.332143 -0.916907 -1.253929 9 1 0 -1.188390 1.991579 -0.246496 10 6 0 -0.760739 1.074410 0.150249 11 6 0 -1.460232 -0.109938 -0.468530 12 1 0 -0.918834 1.079180 1.223601 13 1 0 -1.334203 -0.214847 -1.532797 14 6 0 -2.186951 -0.985892 0.191431 15 1 0 -2.665613 -1.810488 -0.301381 16 1 0 -2.332143 -0.916907 1.253930 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7455543 2.1859912 1.7836061 ********************************************************************** 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 -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97731 -0.86487 Alpha occ. eigenvalues -- -0.75868 -0.75496 -0.64667 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59895 -0.55353 -0.52382 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46623 -0.36012 -0.35779 Alpha virt. eigenvalues -- 0.19005 0.19673 0.28446 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32442 0.33117 0.35711 0.36482 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38904 0.44018 0.50066 0.52807 Alpha virt. eigenvalues -- 0.59281 0.61876 0.84678 0.90496 0.93236 Alpha virt. eigenvalues -- 0.94763 0.94783 1.01701 1.02383 1.05189 Alpha virt. eigenvalues -- 1.08796 1.09193 1.12179 1.12277 1.14995 Alpha virt. eigenvalues -- 1.19764 1.23000 1.27927 1.30672 1.34604 Alpha virt. eigenvalues -- 1.35056 1.37257 1.40326 1.40429 1.44118 Alpha virt. eigenvalues -- 1.46234 1.48714 1.62138 1.62824 1.65832 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97847 2.18673 2.25557 Alpha virt. eigenvalues -- 2.49057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266733 0.398153 0.267073 -0.048825 -0.050530 0.549000 2 H 0.398153 0.461012 -0.041256 -0.000155 0.002267 -0.040202 3 C 0.267073 -0.041256 5.458615 0.387693 0.391229 -0.078364 4 H -0.048825 -0.000155 0.387693 0.503860 -0.023223 0.000534 5 H -0.050530 0.002267 0.391229 -0.023223 0.500999 0.001954 6 C 0.549000 -0.040202 -0.078364 0.000534 0.001954 5.187664 7 H -0.051143 -0.002165 0.002631 -0.000064 0.000056 0.396372 8 H -0.055071 0.002328 -0.001964 0.000080 0.002359 0.399980 9 H 0.003923 -0.000024 -0.045047 -0.001409 -0.001295 -0.000049 10 C -0.090251 -0.000401 0.248407 -0.045047 -0.041193 0.000847 11 C 0.001768 0.000185 -0.090251 0.003923 -0.001255 0.000696 12 H -0.001255 0.001943 -0.041193 -0.001295 0.002907 0.000080 13 H 0.000185 0.000019 -0.000401 -0.000024 0.001943 0.000059 14 C 0.000696 0.000059 0.000847 -0.000049 0.000080 -0.000064 15 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 16 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 7 8 9 10 11 12 1 C -0.051143 -0.055071 0.003923 -0.090251 0.001768 -0.001255 2 H -0.002165 0.002328 -0.000024 -0.000401 0.000185 0.001943 3 C 0.002631 -0.001964 -0.045047 0.248407 -0.090251 -0.041193 4 H -0.000064 0.000080 -0.001409 -0.045047 0.003923 -0.001295 5 H 0.000056 0.002359 -0.001295 -0.041193 -0.001255 0.002907 6 C 0.396372 0.399980 -0.000049 0.000847 0.000696 0.000080 7 H 0.467186 -0.021818 0.000001 -0.000071 0.000006 0.000001 8 H -0.021818 0.472001 0.000000 0.000001 0.000027 0.000004 9 H 0.000001 0.000000 0.503860 0.387693 -0.048825 -0.023223 10 C -0.000071 0.000001 0.387693 5.458615 0.267073 0.391229 11 C 0.000006 0.000027 -0.048825 0.267073 5.266733 -0.050530 12 H 0.000001 0.000004 -0.023223 0.391229 -0.050530 0.500999 13 H 0.000001 0.000028 -0.000155 -0.041256 0.398153 0.002267 14 C 0.000004 0.000000 0.000534 -0.078364 0.549000 0.001954 15 H 0.000000 0.000000 -0.000064 0.002631 -0.051143 0.000056 16 H 0.000000 0.000000 0.000080 -0.001964 -0.055071 0.002359 13 14 15 16 1 C 0.000185 0.000696 0.000006 0.000027 2 H 0.000019 0.000059 0.000001 0.000028 3 C -0.000401 0.000847 -0.000071 0.000001 4 H -0.000024 -0.000049 0.000001 0.000000 5 H 0.001943 0.000080 0.000001 0.000004 6 C 0.000059 -0.000064 0.000004 0.000000 7 H 0.000001 0.000004 0.000000 0.000000 8 H 0.000028 0.000000 0.000000 0.000000 9 H -0.000155 0.000534 -0.000064 0.000080 10 C -0.041256 -0.078364 0.002631 -0.001964 11 C 0.398153 0.549000 -0.051143 -0.055071 12 H 0.002267 0.001954 0.000056 0.002359 13 H 0.461012 -0.040202 -0.002165 0.002328 14 C -0.040202 5.187664 0.396372 0.399980 15 H -0.002165 0.396372 0.467186 -0.021818 16 H 0.002328 0.399980 -0.021818 0.472002 Mulliken atomic charges: 1 1 C -0.190489 2 H 0.218208 3 C -0.457951 4 H 0.224001 5 H 0.213696 6 C -0.418513 7 H 0.209004 8 H 0.202045 9 H 0.224001 10 C -0.457951 11 C -0.190489 12 H 0.213696 13 H 0.218208 14 C -0.418513 15 H 0.209004 16 H 0.202044 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027719 2 H 0.000000 3 C -0.020254 4 H 0.000000 5 H 0.000000 6 C -0.007465 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.020254 11 C 0.027719 12 H 0.000000 13 H 0.000000 14 C -0.007465 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 735.9205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3808 Z= 0.0000 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7321 YY= -38.3924 ZZ= -36.3671 XY= 0.0000 XZ= -0.6177 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9016 YY= 0.4381 ZZ= 2.4635 XY= 0.0000 XZ= -0.6177 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2424 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2235 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8662 YYZ= 0.0000 XYZ= -0.3095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.3278 YYYY= -250.2627 ZZZZ= -92.9486 XXXY= 0.0000 XXXZ= -8.4359 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2446 ZZZY= 0.0000 XXYY= -136.6897 XXZZ= -121.0478 YYZZ= -59.6641 XXYZ= 0.0000 YYXZ= 3.8708 ZZXY= 0.0000 N-N= 2.187313502301D+02 E-N=-9.757137421457D+02 KE= 2.312792932340D+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 H,3,B8,1,A7,6,D6,0 C,3,B9,1,A8,6,D7,0 C,10,B10,3,A9,1,D8,0 H,10,B11,3,A10,1,D9,0 H,11,B12,10,A11,3,D10,0 C,11,B13,10,A12,3,D11,0 H,14,B14,11,A13,10,D12,0 H,14,B15,11,A14,10,D13,0 Variables: B1=1.07682594 B2=1.5082634 B3=1.08696426 B4=1.0849432 B5=1.31566105 B6=1.07328447 B7=1.07458961 B8=2.15628549 B9=1.55086914 B10=1.50826332 B11=1.08494316 B12=1.07682573 B13=1.31566115 B14=1.07328351 B15=1.07459032 A1=115.32146859 A2=109.29099935 A3=109.98342405 A4=124.97238364 A5=121.83923165 A6=121.86131201 A7=140.49146294 A8=112.05474383 A9=112.0547359 A10=109.55107133 A11=115.32149132 A12=124.9723835 A13=121.83925488 A14=121.86128167 D1=64.01603853 D2=-178.23733956 D3=1.8162079 D4=179.83341642 D5=-0.32484857 D6=127.57120455 D7=123.92479791 D8=-64.17545253 D9=58.17955347 D10=-56.12874923 D11=123.92479787 D12=179.83341103 D13=-0.32484685 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|14-Dec-2009|0||# opt hf/3-21g geom=connectivity||ChairTSOpt||0,1|C,-0.0046151243,0.0035872989,-0.00 32054056|H,-0.0082590582,0.0190009975,1.0735040479|C,1.3608940001,0.00 16152859,-0.6437047522|H,1.8817334857,-0.9141365022,-0.3760927198|H,1. 2636566434,0.0169817114,-1.7241724866|C,-1.1451355754,-0.0128392408,-0 .6588785437|H,-2.0904569233,-0.013141235,-0.1506394258|H,-1.1819434572 ,-0.0241744438,-1.7327777628|H,3.2160825547,1.1001018996,-0.6095039366 |C,2.2219853817,1.206354202,-0.1829218831|C,1.6312438823,2.5241046557, -0.6181419068|H,2.3271006665,1.1856730846,0.8967191351|H,1.4616046945, 2.6255911226,-1.6766676239|C,1.324904942,3.5166092106,0.1893575876|H,0 .9081978614,4.4357601961,-0.1759562109|H,1.4756584463,3.4510743613,1.2 513005827||Version=IA32W-G03RevE.01|State=1-A|HF=-231.691667|RMSD=1.61 2e-009|RMSF=9.870e-006|Thermal=0.|Dipole=0.1237285,-0.0834693,-0.01298 37|PG=C01 [X(C6H10)]||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Dec 14 16:59:10 2009.