Entering Link 1 = C:\G03W\l1.exe PID= 3892. 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=anti_2_opt %mem=250MB %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; ---------- Anti 2 Opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.3552 B2 1.54 B3 1.54 B4 1.54 B5 1.3552 B6 1.07 B7 1.07 B8 1.07 B9 1.07 B10 1.07 B11 1.07 B12 1.07 B13 1.07 B14 1.07 B15 1.07 A1 120. A2 109.47122 A3 109.47122 A4 120. A5 120. A6 120. A7 120. A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 120. A13 120. A14 120. D1 -90. D2 -180. D3 90. D4 -180. D5 0. D6 180. D7 30. D8 150. D9 -60. D10 60. D11 -90. D12 -180. D13 0. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,7) 1.07 estimate D2E/DX2 ! ! R3 R(1,8) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,9) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.54 estimate D2E/DX2 ! ! R7 R(3,10) 1.07 estimate D2E/DX2 ! ! R8 R(3,11) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,12) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(6,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0 estimate D2E/DX2 ! ! A3 A(7,1,8) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.4712 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.4712 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.4712 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A12 A(10,3,11) 109.4712 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.4712 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.4712 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,4,13) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A20 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A21 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.0 estimate D2E/DX2 ! ! A23 A(5,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 0.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -90.0 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 30.0 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 150.0 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 90.0 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -150.0 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -30.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -60.0 estimate D2E/DX2 ! ! D13 D(2,3,4,13) 60.0 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 60.0 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -60.0 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -60.0 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 60.0 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 180.0 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 90.0 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -90.0 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -30.0 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 150.0 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -150.0 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 30.0 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 180.0 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 180.0 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 6 0 0.000000 0.000000 1.355200 3 6 0 1.333679 0.000000 2.125200 4 6 0 1.778239 -1.451926 2.381867 5 6 0 3.111918 -1.451926 3.151867 6 6 0 3.111918 -1.451926 4.507067 7 1 0 -0.926647 0.000000 -0.535000 8 1 0 0.926647 0.000000 -0.535000 9 1 0 -0.926647 0.000000 1.890200 10 1 0 2.079387 0.504403 1.546929 11 1 0 1.205736 0.504403 3.060138 12 1 0 1.032531 -1.956329 2.960138 13 1 0 1.906182 -1.956329 1.446929 14 1 0 4.038565 -1.451926 2.616867 15 1 0 4.038565 -1.451926 5.042067 16 1 0 2.185271 -1.451926 5.042067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 2.509019 1.540000 0.000000 4 C 3.308098 2.514809 1.540000 0.000000 5 C 4.661157 3.875582 2.514809 1.540000 0.000000 6 C 5.666196 4.661157 3.308098 2.509019 1.355200 7 H 1.070000 2.105120 3.490808 4.234691 5.657834 8 H 1.070000 2.105120 2.691159 3.367701 4.525095 9 H 2.105120 1.070000 2.272510 3.109057 4.473243 10 H 2.640315 2.148263 1.070000 2.148263 2.732978 11 H 3.327561 2.148263 1.070000 2.148263 2.732978 12 H 3.695370 2.732978 2.148263 1.070000 2.148263 13 H 3.091012 2.732978 2.148263 1.070000 2.148263 14 H 5.026538 4.473243 3.109057 2.272510 1.070000 15 H 6.621218 5.657834 4.234691 3.490808 2.105120 16 H 5.683831 4.525095 3.367701 2.691159 2.105120 6 7 8 9 10 6 C 0.000000 7 H 6.621218 0.000000 8 H 5.683831 1.853294 0.000000 9 H 5.026538 2.425200 3.052261 0.000000 10 H 3.695370 3.691218 2.432624 3.067328 0.000000 11 H 3.091012 4.210284 3.641061 2.483995 1.747303 12 H 2.640315 4.458877 4.006797 2.968226 3.024610 13 H 3.327561 3.972428 2.952076 3.471114 2.468846 14 H 2.105120 6.057696 4.661157 5.223932 2.968226 15 H 1.070000 7.606911 6.549488 6.057696 4.458877 16 H 1.070000 6.549488 5.898805 4.661157 4.006797 11 12 13 14 15 11 H 0.000000 12 H 2.468846 0.000000 13 H 3.024610 1.747303 0.000000 14 H 3.471114 3.067328 2.483995 0.000000 15 H 3.972428 3.691218 4.210284 2.425200 0.000000 16 H 2.952076 2.432624 3.641061 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555959 0.725963 -2.253533 2 6 0 -1.555959 0.725963 -0.898333 3 6 0 -0.222280 0.725963 -0.128333 4 6 0 0.222280 -0.725963 0.128333 5 6 0 1.555959 -0.725963 0.898333 6 6 0 1.555959 -0.725963 2.253533 7 1 0 -2.482606 0.725963 -2.788533 8 1 0 -0.629312 0.725963 -2.788533 9 1 0 -2.482606 0.725963 -0.363333 10 1 0 0.523428 1.230366 -0.706604 11 1 0 -0.350223 1.230366 0.806604 12 1 0 -0.523428 -1.230366 0.706604 13 1 0 0.350223 -1.230366 -0.806604 14 1 0 2.482606 -0.725963 0.363333 15 1 0 2.482606 -0.725963 2.788533 16 1 0 0.629312 -0.725963 2.788533 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781213 1.4814250 1.4308005 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.8816342934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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= 4895620. SCF Done: E(RHF) = -231.682792774 A.U. after 11 cycles Convg = 0.6176D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17707 -11.17680 -11.16486 -11.16464 -11.16028 Alpha occ. eigenvalues -- -11.16027 -1.09430 -1.04077 -0.96654 -0.86334 Alpha occ. eigenvalues -- -0.75795 -0.75725 -0.66595 -0.62825 -0.61003 Alpha occ. eigenvalues -- -0.56484 -0.54674 -0.52998 -0.51348 -0.48625 Alpha occ. eigenvalues -- -0.45901 -0.36317 -0.34195 Alpha virt. eigenvalues -- 0.17009 0.18826 0.27441 0.29485 0.31030 Alpha virt. eigenvalues -- 0.31812 0.34611 0.34875 0.37056 0.37865 Alpha virt. eigenvalues -- 0.38376 0.39446 0.44134 0.50076 0.51900 Alpha virt. eigenvalues -- 0.55772 0.57806 0.85271 0.91033 0.93309 Alpha virt. eigenvalues -- 0.94372 0.98482 0.99411 1.01540 1.03419 Alpha virt. eigenvalues -- 1.08391 1.08581 1.09899 1.10491 1.12680 Alpha virt. eigenvalues -- 1.18400 1.23633 1.26748 1.31466 1.32725 Alpha virt. eigenvalues -- 1.35396 1.37294 1.39440 1.39515 1.40717 Alpha virt. eigenvalues -- 1.44405 1.46502 1.62618 1.64572 1.73278 Alpha virt. eigenvalues -- 1.78491 1.82295 1.98904 2.16305 2.25961 Alpha virt. eigenvalues -- 2.52071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.224010 0.525242 -0.089784 0.000046 -0.000057 -0.000001 2 C 0.525242 5.308908 0.272702 -0.089980 0.005603 -0.000057 3 C -0.089784 0.272702 5.464798 0.228475 -0.089980 0.000046 4 C 0.000046 -0.089980 0.228475 5.464798 0.272702 -0.089784 5 C -0.000057 0.005603 -0.089980 0.272702 5.308908 0.525242 6 C -0.000001 -0.000057 0.000046 -0.089784 0.525242 5.224010 7 H 0.394136 -0.050236 0.002482 -0.000052 0.000001 0.000000 8 H 0.400323 -0.054357 -0.001955 0.000287 -0.000009 0.000000 9 H -0.039499 0.399712 -0.030732 0.001006 -0.000038 0.000002 10 H -0.000156 -0.044343 0.393246 -0.045782 0.000097 0.000362 11 H 0.002573 -0.041896 0.385362 -0.045927 -0.000584 0.002371 12 H 0.000362 0.000097 -0.045782 0.393246 -0.044343 -0.000156 13 H 0.002371 -0.000584 -0.045927 0.385362 -0.041896 0.002573 14 H 0.000002 -0.000038 0.001006 -0.030732 0.399712 -0.039499 15 H 0.000000 0.000001 -0.000052 0.002482 -0.050236 0.394136 16 H 0.000000 -0.000009 0.000287 -0.001955 -0.054357 0.400323 7 8 9 10 11 12 1 C 0.394136 0.400323 -0.039499 -0.000156 0.002573 0.000362 2 C -0.050236 -0.054357 0.399712 -0.044343 -0.041896 0.000097 3 C 0.002482 -0.001955 -0.030732 0.393246 0.385362 -0.045782 4 C -0.000052 0.000287 0.001006 -0.045782 -0.045927 0.393246 5 C 0.000001 -0.000009 -0.000038 0.000097 -0.000584 -0.044343 6 C 0.000000 0.000000 0.000002 0.000362 0.002371 -0.000156 7 H 0.463025 -0.018968 -0.001311 0.000046 -0.000052 -0.000002 8 H -0.018968 0.464663 0.001980 0.001547 0.000056 0.000008 9 H -0.001311 0.001980 0.444470 0.001585 -0.001198 0.000419 10 H 0.000046 0.001547 0.001585 0.484753 -0.021018 0.002953 11 H -0.000052 0.000056 -0.001198 -0.021018 0.490856 -0.000956 12 H -0.000002 0.000008 0.000419 0.002953 -0.000956 0.484753 13 H -0.000016 0.000379 0.000094 -0.000956 0.003177 -0.021018 14 H 0.000000 0.000000 0.000000 0.000419 0.000094 0.001585 15 H 0.000000 0.000000 0.000000 -0.000002 -0.000016 0.000046 16 H 0.000000 0.000000 0.000000 0.000008 0.000379 0.001547 13 14 15 16 1 C 0.002371 0.000002 0.000000 0.000000 2 C -0.000584 -0.000038 0.000001 -0.000009 3 C -0.045927 0.001006 -0.000052 0.000287 4 C 0.385362 -0.030732 0.002482 -0.001955 5 C -0.041896 0.399712 -0.050236 -0.054357 6 C 0.002573 -0.039499 0.394136 0.400323 7 H -0.000016 0.000000 0.000000 0.000000 8 H 0.000379 0.000000 0.000000 0.000000 9 H 0.000094 0.000000 0.000000 0.000000 10 H -0.000956 0.000419 -0.000002 0.000008 11 H 0.003177 0.000094 -0.000016 0.000379 12 H -0.021018 0.001585 0.000046 0.001547 13 H 0.490856 -0.001198 -0.000052 0.000056 14 H -0.001198 0.444470 -0.001311 0.001980 15 H -0.000052 -0.001311 0.463025 -0.018968 16 H 0.000056 0.001980 -0.018968 0.464663 Mulliken atomic charges: 1 1 C -0.419567 2 C -0.230766 3 C -0.444192 4 C -0.444192 5 C -0.230766 6 C -0.419567 7 H 0.210947 8 H 0.206047 9 H 0.223511 10 H 0.227241 11 H 0.226779 12 H 0.227241 13 H 0.226779 14 H 0.223511 15 H 0.210947 16 H 0.206047 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002573 2 C -0.007255 3 C 0.009828 4 C 0.009828 5 C -0.007255 6 C -0.002573 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 864.3496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6800 YY= -42.9979 ZZ= -37.6477 XY= 0.3164 XZ= -1.4761 YZ= 0.5310 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4286 YY= -3.8894 ZZ= 1.4608 XY= 0.3164 XZ= -1.4761 YZ= 0.5310 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -420.2198 YYYY= -199.9188 ZZZZ= -532.2445 XXXY= 85.3949 XXXZ= -180.7357 YYYX= 108.8080 YYYZ= 110.2675 ZZZX= -185.5305 ZZZY= 89.3113 XXYY= -117.7828 XXZZ= -156.1447 YYZZ= -136.3656 XXYZ= 29.3751 YYXZ= -78.5672 ZZXY= 30.4158 N-N= 2.138816342934D+02 E-N=-9.658678904821D+02 KE= 2.311264549673D+02 Symmetry AG KE= 1.170932928678D+02 Symmetry AU KE= 1.140331620996D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007826486 -0.000265384 0.054100991 2 6 0.020893720 0.006041357 -0.050308004 3 6 -0.027800603 -0.009648356 -0.009992681 4 6 0.027800603 0.009648356 0.009992681 5 6 -0.020893720 -0.006041357 0.050308004 6 6 0.007826486 0.000265384 -0.054100991 7 1 0.000954931 -0.001116538 -0.005797690 8 1 -0.000254743 0.001184834 -0.005246833 9 1 -0.000704994 -0.001136539 0.004323425 10 1 0.006018111 0.005960126 -0.003874110 11 1 0.002263816 0.004667330 0.008397036 12 1 -0.006018111 -0.005960126 0.003874110 13 1 -0.002263816 -0.004667330 -0.008397036 14 1 0.000704994 0.001136539 -0.004323425 15 1 -0.000954931 0.001116538 0.005797690 16 1 0.000254743 -0.001184834 0.005246833 ------------------------------------------------------------------- Cartesian Forces: Max 0.054100991 RMS 0.017353457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043056468 RMS 0.008787303 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 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=-1.36722858D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04634174 RMS(Int)= 0.00113160 Iteration 2 RMS(Cart)= 0.00180983 RMS(Int)= 0.00015771 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R2 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R3 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R4 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R5 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R6 2.91018 0.00862 0.00000 0.02886 0.02886 2.93904 R7 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R8 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R9 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R10 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R11 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R12 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R13 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R14 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R15 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 A1 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A2 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A3 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 A4 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A5 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A6 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A7 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A8 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A9 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A10 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A11 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A12 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A13 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A14 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A15 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A16 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A17 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A18 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A19 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A20 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A21 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A22 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A23 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A24 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 D1 3.14159 -0.00142 0.00000 -0.04112 -0.04134 3.10026 D2 0.00000 -0.00054 0.00000 -0.00717 -0.00696 -0.00696 D3 0.00000 -0.00148 0.00000 -0.04260 -0.04281 -0.04281 D4 3.14159 -0.00060 0.00000 -0.00865 -0.00843 3.13316 D5 -1.57080 -0.00111 0.00000 -0.02859 -0.02859 -1.59938 D6 0.52360 0.00129 0.00000 -0.00449 -0.00464 0.51896 D7 2.61799 -0.00068 0.00000 -0.02908 -0.02938 2.58861 D8 1.57080 -0.00199 0.00000 -0.06254 -0.06224 1.50856 D9 -2.61799 0.00041 0.00000 -0.03844 -0.03829 -2.65628 D10 -0.52360 -0.00155 0.00000 -0.06303 -0.06304 -0.58663 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00068 0.00000 0.01457 0.01479 -1.03240 D13 1.04720 -0.00199 0.00000 -0.02093 -0.02064 1.02655 D14 1.04720 -0.00068 0.00000 -0.01457 -0.01479 1.03240 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04720 -0.00267 0.00000 -0.03550 -0.03544 -1.08263 D17 -1.04720 0.00199 0.00000 0.02093 0.02064 -1.02655 D18 1.04720 0.00267 0.00000 0.03550 0.03544 1.08263 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.57080 0.00111 0.00000 0.02859 0.02859 1.59938 D21 -1.57080 0.00199 0.00000 0.06254 0.06224 -1.50856 D22 -0.52360 -0.00129 0.00000 0.00449 0.00464 -0.51896 D23 2.61799 -0.00041 0.00000 0.03844 0.03829 2.65628 D24 -2.61799 0.00068 0.00000 0.02908 0.02938 -2.58861 D25 0.52360 0.00155 0.00000 0.06303 0.06304 0.58663 D26 3.14159 0.00142 0.00000 0.04112 0.04134 -3.10026 D27 0.00000 0.00148 0.00000 0.04260 0.04281 0.04281 D28 0.00000 0.00054 0.00000 0.00717 0.00696 0.00696 D29 3.14159 0.00060 0.00000 0.00865 0.00843 -3.13316 Item Value Threshold Converged? Maximum Force 0.043056 0.000450 NO RMS Force 0.008787 0.000300 NO Maximum Displacement 0.119253 0.001800 NO RMS Displacement 0.045769 0.001200 NO Predicted change in Energy=-7.325632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019947 0.022142 -0.008889 2 6 0 0.025631 0.011187 1.304271 3 6 0 1.326956 -0.000004 2.094601 4 6 0 1.784962 -1.451921 2.412465 5 6 0 3.086287 -1.463113 3.202796 6 6 0 3.131865 -1.474068 4.515956 7 1 0 -0.953796 -0.007995 -0.536149 8 1 0 0.881090 0.063106 -0.590624 9 1 0 -0.889747 -0.022243 1.864642 10 1 0 2.091002 0.509686 1.521716 11 1 0 1.198292 0.526707 3.031762 12 1 0 1.020916 -1.961612 2.985350 13 1 0 1.913626 -1.978633 1.475305 14 1 0 4.001664 -1.429683 2.642425 15 1 0 4.065714 -1.443931 5.043216 16 1 0 2.230828 -1.515032 5.097691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313996 0.000000 3 C 2.497861 1.522562 0.000000 4 C 3.360582 2.542445 1.555272 0.000000 5 C 4.708459 3.891732 2.542445 1.522562 0.000000 6 C 5.713736 4.708459 3.360582 2.497861 1.313996 7 H 1.072841 2.084896 3.481773 4.275517 5.693800 8 H 1.073294 2.079696 2.722722 3.482936 4.645673 9 H 2.066069 1.073801 2.228709 3.081908 4.435720 10 H 2.652651 2.135777 1.082473 2.176005 2.776429 11 H 3.314250 2.150610 1.082705 2.154688 2.748302 12 H 3.739538 2.776429 2.176005 1.082473 2.135777 13 H 3.153511 2.748302 2.154688 1.082705 2.150610 14 H 5.030966 4.435720 3.081908 2.228709 1.073801 15 H 6.660762 5.693800 4.275517 3.481773 2.084896 16 H 5.788441 4.645673 3.482936 2.722722 2.079696 6 7 8 9 10 6 C 0.000000 7 H 6.660762 0.000000 8 H 5.788441 1.837071 0.000000 9 H 5.030966 2.401687 3.028445 0.000000 10 H 3.739538 3.711280 2.474935 3.047196 0.000000 11 H 3.153511 4.200878 3.665682 2.454266 1.754269 12 H 2.652651 4.485205 4.111767 2.944108 3.065064 13 H 3.314250 4.018889 3.082676 3.440631 2.495064 14 H 2.066069 6.056494 4.734872 5.148955 2.944108 15 H 1.072841 7.641120 6.644784 6.056494 4.485205 16 H 1.073294 6.644784 6.055514 4.734872 4.111767 11 12 13 14 15 11 H 0.000000 12 H 2.495064 0.000000 13 H 3.034962 1.754269 0.000000 14 H 3.440631 3.047196 2.454266 0.000000 15 H 4.018889 3.711280 4.200878 2.401687 0.000000 16 H 3.082676 2.474935 3.665682 3.028445 1.837071 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.575906 0.748105 -2.262422 2 6 0 -1.530328 0.737150 -0.949263 3 6 0 -0.229003 0.725959 -0.158932 4 6 0 0.229003 -0.725959 0.158932 5 6 0 1.530328 -0.737150 0.949263 6 6 0 1.575906 -0.748105 2.262422 7 1 0 -2.509755 0.717968 -2.789682 8 1 0 -0.674869 0.789069 -2.844158 9 1 0 -2.445705 0.703720 -0.388892 10 1 0 0.535043 1.235649 -0.731817 11 1 0 -0.357667 1.252670 0.778229 12 1 0 -0.535043 -1.235649 0.731817 13 1 0 0.357667 -1.252670 -0.778229 14 1 0 2.445705 -0.703720 0.388892 15 1 0 2.509755 -0.717968 2.789682 16 1 0 0.674869 -0.789069 2.844158 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6933537 1.4502582 1.4100082 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 214.1884153480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.690191657 A.U. after 11 cycles Convg = 0.3064D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001184187 0.000650262 0.000196010 2 6 0.005662915 -0.001407701 0.003693294 3 6 -0.007075149 -0.000575265 -0.001320372 4 6 0.007075149 0.000575265 0.001320372 5 6 -0.005662915 0.001407701 -0.003693294 6 6 0.001184187 -0.000650262 -0.000196010 7 1 0.000982171 0.000424172 -0.002160579 8 1 -0.000563281 -0.000010496 -0.003107245 9 1 -0.000255894 -0.001166908 0.002473192 10 1 0.002468101 -0.000485620 0.000790964 11 1 0.000813902 0.001385913 0.000052278 12 1 -0.002468101 0.000485620 -0.000790964 13 1 -0.000813902 -0.001385913 -0.000052278 14 1 0.000255894 0.001166908 -0.002473192 15 1 -0.000982171 -0.000424172 0.002160579 16 1 0.000563281 0.000010496 0.003107245 ------------------------------------------------------------------- Cartesian Forces: Max 0.007075149 RMS 0.002367788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005104002 RMS 0.001802285 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= 1.01D+00 RLast= 2.67D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01260 Eigenvalues --- 0.02680 0.02681 0.02681 0.02722 0.04106 Eigenvalues --- 0.04108 0.05333 0.05364 0.08933 0.08970 Eigenvalues --- 0.12613 0.12815 0.14437 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16028 0.20810 0.21975 Eigenvalues --- 0.22001 0.22482 0.27640 0.28519 0.28753 Eigenvalues --- 0.36760 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37357 Eigenvalues --- 0.53930 0.629431000.000001000.000001000.00000 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=-2.10042207D-03. Quartic linear search produced a step of 0.05845. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.847 Iteration 1 RMS(Cart)= 0.07125947 RMS(Int)= 0.00190067 Iteration 2 RMS(Cart)= 0.00244393 RMS(Int)= 0.00001978 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00001970 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48309 0.00510 -0.00455 0.00614 0.00159 2.48468 R2 2.02737 0.00019 0.00031 0.00061 0.00092 2.02830 R3 2.02823 0.00121 0.00036 0.00304 0.00340 2.03163 R4 2.87723 -0.00455 -0.00193 -0.01490 -0.01683 2.86040 R5 2.02919 0.00155 0.00042 0.00386 0.00428 2.03347 R6 2.93904 -0.00148 0.00169 -0.00382 -0.00213 2.93691 R7 2.04558 0.00109 0.00138 0.00324 0.00462 2.05019 R8 2.04602 0.00062 0.00140 0.00213 0.00354 2.04955 R9 2.87723 -0.00455 -0.00193 -0.01490 -0.01683 2.86040 R10 2.04558 0.00109 0.00138 0.00324 0.00462 2.05019 R11 2.04602 0.00062 0.00140 0.00213 0.00354 2.04955 R12 2.48309 0.00510 -0.00455 0.00614 0.00159 2.48468 R13 2.02919 0.00155 0.00042 0.00386 0.00428 2.03347 R14 2.02737 0.00019 0.00031 0.00061 0.00092 2.02830 R15 2.02823 0.00121 0.00036 0.00304 0.00340 2.03163 A1 2.11894 0.00124 0.00143 0.00733 0.00875 2.12770 A2 2.10931 0.00234 0.00087 0.01313 0.01399 2.12330 A3 2.05493 -0.00358 -0.00231 -0.02047 -0.02279 2.03214 A4 2.15131 0.00308 0.00333 0.01379 0.01709 2.16841 A5 2.08543 0.00049 -0.00052 0.00483 0.00429 2.08972 A6 2.04596 -0.00356 -0.00283 -0.01830 -0.02116 2.02480 A7 1.94405 -0.00169 0.00195 -0.00468 -0.00273 1.94132 A8 1.90191 0.00214 -0.00051 0.01648 0.01595 1.91786 A9 1.92214 0.00038 0.00067 0.00283 0.00350 1.92564 A10 1.91758 -0.00090 0.00041 -0.00833 -0.00794 1.90964 A11 1.88835 0.00079 -0.00130 0.00085 -0.00047 1.88787 A12 1.88905 -0.00072 -0.00126 -0.00750 -0.00883 1.88023 A13 1.94405 -0.00169 0.00195 -0.00468 -0.00273 1.94132 A14 1.91758 -0.00090 0.00041 -0.00833 -0.00794 1.90964 A15 1.88835 0.00079 -0.00130 0.00085 -0.00047 1.88787 A16 1.90191 0.00214 -0.00051 0.01648 0.01595 1.91786 A17 1.92214 0.00038 0.00067 0.00283 0.00350 1.92564 A18 1.88905 -0.00072 -0.00126 -0.00750 -0.00883 1.88023 A19 2.15131 0.00308 0.00333 0.01379 0.01709 2.16841 A20 2.04596 -0.00356 -0.00283 -0.01830 -0.02116 2.02480 A21 2.08543 0.00049 -0.00052 0.00483 0.00429 2.08972 A22 2.11894 0.00124 0.00143 0.00733 0.00875 2.12770 A23 2.10931 0.00234 0.00087 0.01313 0.01399 2.12330 A24 2.05493 -0.00358 -0.00231 -0.02047 -0.02279 2.03214 D1 3.10026 0.00037 -0.00242 0.01534 0.01295 3.11321 D2 -0.00696 0.00026 -0.00041 0.00465 0.00421 -0.00274 D3 -0.04281 0.00007 -0.00250 0.00628 0.00381 -0.03901 D4 3.13316 -0.00003 -0.00049 -0.00442 -0.00493 3.12822 D5 -1.59938 -0.00044 -0.00167 -0.12526 -0.12690 -1.72629 D6 0.51896 -0.00122 -0.00027 -0.12767 -0.12793 0.39103 D7 2.58861 -0.00058 -0.00172 -0.12516 -0.12686 2.46175 D8 1.50856 -0.00026 -0.00364 -0.11438 -0.11802 1.39054 D9 -2.65628 -0.00104 -0.00224 -0.11678 -0.11905 -2.77534 D10 -0.58663 -0.00041 -0.00368 -0.11428 -0.11798 -0.70461 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.03240 0.00098 0.00086 0.01207 0.01293 -1.01948 D13 1.02655 0.00006 -0.00121 -0.00116 -0.00234 1.02421 D14 1.03240 -0.00098 -0.00086 -0.01207 -0.01293 1.01948 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.08263 -0.00092 -0.00207 -0.01323 -0.01527 -1.09790 D17 -1.02655 -0.00006 0.00121 0.00116 0.00234 -1.02421 D18 1.08263 0.00092 0.00207 0.01323 0.01527 1.09790 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.59938 0.00044 0.00167 0.12526 0.12690 1.72629 D21 -1.50856 0.00026 0.00364 0.11438 0.11802 -1.39054 D22 -0.51896 0.00122 0.00027 0.12767 0.12793 -0.39103 D23 2.65628 0.00104 0.00224 0.11678 0.11905 2.77534 D24 -2.58861 0.00058 0.00172 0.12516 0.12686 -2.46175 D25 0.58663 0.00041 0.00368 0.11428 0.11798 0.70461 D26 -3.10026 -0.00037 0.00242 -0.01534 -0.01295 -3.11321 D27 0.04281 -0.00007 0.00250 -0.00628 -0.00381 0.03901 D28 0.00696 -0.00026 0.00041 -0.00465 -0.00421 0.00274 D29 -3.13316 0.00003 0.00049 0.00442 0.00493 -3.12822 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.195912 0.001800 NO RMS Displacement 0.071295 0.001200 NO Predicted change in Energy=-1.288261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034981 0.054344 -0.034591 2 6 0 0.041828 -0.019942 1.275898 3 6 0 1.339440 -0.006524 2.055117 4 6 0 1.772478 -1.445401 2.451950 5 6 0 3.070090 -1.431984 3.231168 6 6 0 3.146899 -1.506270 4.541657 7 1 0 -0.975199 0.015823 -0.550866 8 1 0 0.842333 0.166778 -0.645744 9 1 0 -0.857416 -0.119916 1.858373 10 1 0 2.121658 0.454657 1.461409 11 1 0 1.227569 0.575555 2.963397 12 1 0 0.990260 -1.906583 3.045657 13 1 0 1.884349 -2.027481 1.543669 14 1 0 3.969334 -1.332010 2.648693 15 1 0 4.087117 -1.467749 5.057933 16 1 0 2.269585 -1.618704 5.152811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314838 0.000000 3 C 2.501922 1.513657 0.000000 4 C 3.420384 2.531833 1.554144 0.000000 5 C 4.745083 3.871345 2.531833 1.513657 0.000000 6 C 5.788084 4.745083 3.420384 2.501922 1.314838 7 H 1.073329 2.091098 3.485571 4.324558 5.724010 8 H 1.075095 2.090067 2.751691 3.613862 4.748620 9 H 2.071251 1.076064 2.208562 3.004261 4.362498 10 H 2.655063 2.141344 1.084916 2.171018 2.755174 11 H 3.294484 2.146684 1.084576 2.154709 2.738028 12 H 3.792661 2.755174 2.171018 1.084916 2.141344 13 H 3.241717 2.738028 2.154709 1.084576 2.146684 14 H 5.015628 4.362498 3.004261 2.208562 1.076064 15 H 6.726236 5.724010 4.324558 3.485571 2.091098 16 H 5.917706 4.748620 3.613862 2.751691 2.090067 6 7 8 9 10 6 C 0.000000 7 H 6.726236 0.000000 8 H 5.917706 1.826256 0.000000 9 H 5.015628 2.415933 3.040057 0.000000 10 H 3.792661 3.719187 2.481863 3.059837 0.000000 11 H 3.241717 4.185157 3.652589 2.460065 1.752136 12 H 2.655063 4.526992 4.236408 2.831206 3.060288 13 H 3.294484 4.091355 3.270184 3.354865 2.494813 14 H 2.071251 6.041708 4.783077 5.038978 2.831206 15 H 1.073329 7.699783 6.762561 6.041708 4.526992 16 H 1.075095 6.762561 6.232836 4.783077 4.236408 11 12 13 14 15 11 H 0.000000 12 H 2.494813 0.000000 13 H 3.036904 1.752136 0.000000 14 H 3.354865 3.059837 2.460065 0.000000 15 H 4.091355 3.719187 4.185157 2.415933 0.000000 16 H 3.270184 2.481863 3.652589 3.040057 1.826256 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590940 0.780307 -2.288124 2 6 0 -1.514131 0.706021 -0.977635 3 6 0 -0.216519 0.719439 -0.198416 4 6 0 0.216519 -0.719439 0.198416 5 6 0 1.514131 -0.706021 0.977635 6 6 0 1.590940 -0.780307 2.288124 7 1 0 -2.531158 0.741786 -2.804400 8 1 0 -0.713626 0.892741 -2.899277 9 1 0 -2.413375 0.606047 -0.395160 10 1 0 0.565699 1.180620 -0.792124 11 1 0 -0.328390 1.301518 0.709864 12 1 0 -0.565699 -1.180620 0.792124 13 1 0 0.328390 -1.301518 -0.709864 14 1 0 2.413375 -0.606047 0.395160 15 1 0 2.531158 -0.741786 2.804400 16 1 0 0.713626 -0.892741 2.899277 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3598054 1.4195751 1.3926882 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.8772421585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.691593355 A.U. after 11 cycles Convg = 0.3098D-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 -0.000181928 0.001113429 -0.001621648 2 6 0.001711507 0.000272705 0.002579620 3 6 -0.000932589 0.000535785 -0.000823463 4 6 0.000932589 -0.000535785 0.000823463 5 6 -0.001711507 -0.000272705 -0.002579620 6 6 0.000181928 -0.001113429 0.001621648 7 1 0.000109022 -0.000078393 -0.000235939 8 1 -0.000290177 -0.000224495 -0.000267519 9 1 0.000014095 -0.001183189 0.000269397 10 1 0.000187851 -0.000642672 0.000204495 11 1 -0.000027662 0.000422169 -0.000559239 12 1 -0.000187851 0.000642672 -0.000204495 13 1 0.000027662 -0.000422169 0.000559239 14 1 -0.000014095 0.001183189 -0.000269397 15 1 -0.000109022 0.000078393 0.000235939 16 1 0.000290177 0.000224495 0.000267519 ------------------------------------------------------------------- Cartesian Forces: Max 0.002579620 RMS 0.000869146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002185080 RMS 0.000568376 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 2 3 Trust test= 1.09D+00 RLast= 4.33D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00166 0.00237 0.00237 0.01256 0.01304 Eigenvalues --- 0.02681 0.02682 0.02699 0.02743 0.04085 Eigenvalues --- 0.04104 0.05379 0.05456 0.08933 0.09108 Eigenvalues --- 0.12606 0.12804 0.15677 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16027 0.20620 0.21953 Eigenvalues --- 0.22001 0.22545 0.27213 0.28519 0.28988 Eigenvalues --- 0.37122 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37317 0.37374 Eigenvalues --- 0.53930 0.619811000.000001000.000001000.00000 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=-8.57885518D-04. Quartic linear search produced a step of 0.89163. Iteration 1 RMS(Cart)= 0.10878453 RMS(Int)= 0.01562403 Iteration 2 RMS(Cart)= 0.01901846 RMS(Int)= 0.00015276 Iteration 3 RMS(Cart)= 0.00019249 RMS(Int)= 0.00002914 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48468 0.00219 0.00142 0.00152 0.00294 2.48762 R2 2.02830 0.00002 0.00082 -0.00031 0.00052 2.02881 R3 2.03163 -0.00011 0.00303 -0.00272 0.00031 2.03194 R4 2.86040 -0.00154 -0.01500 0.00160 -0.01340 2.84700 R5 2.03347 0.00024 0.00381 -0.00170 0.00211 2.03558 R6 2.93691 0.00015 -0.00190 0.00408 0.00218 2.93909 R7 2.05019 -0.00025 0.00412 -0.00335 0.00077 2.05096 R8 2.04955 -0.00024 0.00315 -0.00246 0.00069 2.05024 R9 2.86040 -0.00154 -0.01500 0.00160 -0.01340 2.84700 R10 2.05019 -0.00025 0.00412 -0.00335 0.00077 2.05096 R11 2.04955 -0.00024 0.00315 -0.00246 0.00069 2.05024 R12 2.48468 0.00219 0.00142 0.00152 0.00294 2.48762 R13 2.03347 0.00024 0.00381 -0.00170 0.00211 2.03558 R14 2.02830 0.00002 0.00082 -0.00031 0.00052 2.02881 R15 2.03163 -0.00011 0.00303 -0.00272 0.00031 2.03194 A1 2.12770 0.00008 0.00781 -0.00444 0.00332 2.13102 A2 2.12330 0.00035 0.01247 -0.00599 0.00644 2.12974 A3 2.03214 -0.00043 -0.02032 0.01064 -0.00972 2.02242 A4 2.16841 0.00070 0.01524 -0.00452 0.01064 2.17904 A5 2.08972 -0.00007 0.00382 -0.00372 0.00002 2.08974 A6 2.02480 -0.00063 -0.01886 0.00761 -0.01133 2.01347 A7 1.94132 -0.00041 -0.00243 0.00054 -0.00189 1.93943 A8 1.91786 0.00045 0.01423 -0.00530 0.00893 1.92679 A9 1.92564 -0.00015 0.00312 -0.00677 -0.00366 1.92199 A10 1.90964 -0.00010 -0.00708 0.00583 -0.00126 1.90837 A11 1.88787 0.00030 -0.00042 0.00068 0.00024 1.88811 A12 1.88023 -0.00009 -0.00787 0.00537 -0.00254 1.87768 A13 1.94132 -0.00041 -0.00243 0.00054 -0.00189 1.93943 A14 1.90964 -0.00010 -0.00708 0.00583 -0.00126 1.90837 A15 1.88787 0.00030 -0.00042 0.00068 0.00024 1.88811 A16 1.91786 0.00045 0.01423 -0.00530 0.00893 1.92679 A17 1.92564 -0.00015 0.00312 -0.00677 -0.00366 1.92199 A18 1.88023 -0.00009 -0.00787 0.00537 -0.00254 1.87768 A19 2.16841 0.00070 0.01524 -0.00452 0.01064 2.17904 A20 2.02480 -0.00063 -0.01886 0.00761 -0.01133 2.01347 A21 2.08972 -0.00007 0.00382 -0.00372 0.00002 2.08974 A22 2.12770 0.00008 0.00781 -0.00444 0.00332 2.13102 A23 2.12330 0.00035 0.01247 -0.00599 0.00644 2.12974 A24 2.03214 -0.00043 -0.02032 0.01064 -0.00972 2.02242 D1 3.11321 -0.00018 0.01155 -0.02871 -0.01716 3.09605 D2 -0.00274 0.00000 0.00376 0.00210 0.00586 0.00311 D3 -0.03901 0.00010 0.00339 -0.00414 -0.00075 -0.03976 D4 3.12822 0.00028 -0.00440 0.02667 0.02227 -3.13269 D5 -1.72629 -0.00041 -0.11315 -0.11204 -0.22520 -1.95148 D6 0.39103 -0.00050 -0.11407 -0.10792 -0.22200 0.16903 D7 2.46175 -0.00042 -0.11311 -0.10875 -0.22186 2.23989 D8 1.39054 -0.00058 -0.10523 -0.14196 -0.24719 1.14335 D9 -2.77534 -0.00066 -0.10615 -0.13784 -0.24399 -3.01933 D10 -0.70461 -0.00058 -0.10519 -0.13867 -0.24385 -0.94846 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01948 0.00024 0.01153 -0.00238 0.00913 -1.01035 D13 1.02421 0.00025 -0.00209 0.00762 0.00554 1.02975 D14 1.01948 -0.00024 -0.01153 0.00238 -0.00913 1.01035 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.09790 0.00001 -0.01361 0.01000 -0.00359 -1.10150 D17 -1.02421 -0.00025 0.00209 -0.00762 -0.00554 -1.02975 D18 1.09790 -0.00001 0.01361 -0.01000 0.00359 1.10150 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 1.72629 0.00041 0.11315 0.11204 0.22520 1.95148 D21 -1.39054 0.00058 0.10523 0.14196 0.24719 -1.14335 D22 -0.39103 0.00050 0.11407 0.10792 0.22200 -0.16903 D23 2.77534 0.00066 0.10615 0.13784 0.24399 3.01933 D24 -2.46175 0.00042 0.11311 0.10875 0.22186 -2.23989 D25 0.70461 0.00058 0.10519 0.13867 0.24385 0.94846 D26 -3.11321 0.00018 -0.01155 0.02871 0.01716 -3.09605 D27 0.03901 -0.00010 -0.00339 0.00414 0.00075 0.03976 D28 0.00274 0.00000 -0.00376 -0.00210 -0.00586 -0.00311 D29 -3.12822 -0.00028 0.00440 -0.02667 -0.02227 3.13269 Item Value Threshold Converged? Maximum Force 0.002185 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.349215 0.001800 NO RMS Displacement 0.126314 0.001200 NO Predicted change in Energy=-1.031992D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060366 0.120943 -0.068629 2 6 0 0.063599 -0.060716 1.229263 3 6 0 1.367248 -0.021584 1.983394 4 6 0 1.744670 -1.430342 2.523673 5 6 0 3.048319 -1.391210 3.277803 6 6 0 3.172283 -1.572869 4.575696 7 1 0 -1.007724 0.042939 -0.567676 8 1 0 0.782501 0.351575 -0.695180 9 1 0 -0.804681 -0.298469 1.820774 10 1 0 2.163945 0.343078 1.342910 11 1 0 1.289799 0.655239 2.827793 12 1 0 0.947973 -1.795004 3.164157 13 1 0 1.822119 -2.107165 1.679273 14 1 0 3.916599 -1.153457 2.686292 15 1 0 4.119642 -1.494865 5.074743 16 1 0 2.329417 -1.803501 5.202247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316393 0.000000 3 C 2.503835 1.506566 0.000000 4 C 3.519186 2.525346 1.555298 0.000000 5 C 4.811355 3.856848 2.525346 1.506566 0.000000 6 C 5.906672 4.811355 3.519186 2.503835 1.316393 7 H 1.073602 2.094629 3.486060 4.393481 5.770267 8 H 1.075259 2.095301 2.766936 3.802896 4.894469 9 H 2.073585 1.077183 2.195538 2.876525 4.261763 10 H 2.643737 2.141826 1.085322 2.171408 2.744756 11 H 3.240012 2.138096 1.084942 2.156165 2.735481 12 H 3.890823 2.744756 2.171408 1.085322 2.141826 13 H 3.400497 2.735481 2.156165 1.084942 2.138096 14 H 5.002993 4.261763 2.876525 2.195538 1.077183 15 H 6.821846 5.770267 4.393481 3.486060 2.094629 16 H 6.098908 4.894469 3.802896 2.766936 2.095301 6 7 8 9 10 6 C 0.000000 7 H 6.821846 0.000000 8 H 6.098908 1.821104 0.000000 9 H 5.002993 2.421256 3.044951 0.000000 10 H 3.890823 3.714823 2.462168 3.074521 0.000000 11 H 3.400497 4.145207 3.572241 2.512070 1.751129 12 H 2.643737 4.596669 4.419238 2.667600 3.060543 13 H 3.240012 4.204729 3.572707 3.192410 2.496733 14 H 2.073585 6.022345 4.849953 4.875511 2.667600 15 H 1.073602 7.777636 6.916492 6.022345 4.596669 16 H 1.075259 6.916492 6.466602 4.849953 4.419238 11 12 13 14 15 11 H 0.000000 12 H 2.496733 0.000000 13 H 3.038641 1.751129 0.000000 14 H 3.192410 3.074521 2.512070 0.000000 15 H 4.204729 3.714823 4.145207 2.421256 0.000000 16 H 3.572707 2.462168 3.572241 3.044951 1.821104 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.616324 0.846906 -2.322162 2 6 0 -1.492360 0.665247 -1.024270 3 6 0 -0.188711 0.704379 -0.270140 4 6 0 0.188711 -0.704379 0.270140 5 6 0 1.492360 -0.665247 1.024270 6 6 0 1.616324 -0.846906 2.322162 7 1 0 -2.563683 0.768902 -2.821210 8 1 0 -0.773458 1.077538 -2.948713 9 1 0 -2.360640 0.427494 -0.432759 10 1 0 0.607986 1.069041 -0.910623 11 1 0 -0.266160 1.381202 0.574260 12 1 0 -0.607986 -1.069041 0.910623 13 1 0 0.266160 -1.381202 -0.574260 14 1 0 2.360640 -0.427494 0.432759 15 1 0 2.563683 -0.768902 2.821210 16 1 0 0.773458 -1.077538 2.948713 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5838957 1.3744839 1.3589417 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.3261754930 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.692425914 A.U. after 12 cycles Convg = 0.3341D-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 0.000114207 -0.000000100 -0.000892264 2 6 -0.000504434 -0.001973026 -0.001403166 3 6 0.001461752 0.000421905 0.001234285 4 6 -0.001461752 -0.000421905 -0.001234285 5 6 0.000504434 0.001973026 0.001403166 6 6 -0.000114207 0.000000100 0.000892264 7 1 -0.000352359 0.000574595 0.000799628 8 1 0.000163242 -0.000065518 0.000813699 9 1 -0.000094134 0.000569639 -0.000261147 10 1 -0.000682438 -0.000307267 -0.000275534 11 1 -0.000064524 0.000278963 0.000294726 12 1 0.000682438 0.000307267 0.000275534 13 1 0.000064524 -0.000278963 -0.000294726 14 1 0.000094134 -0.000569639 0.000261147 15 1 0.000352359 -0.000574595 -0.000799628 16 1 -0.000163242 0.000065518 -0.000813699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001973026 RMS 0.000757098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001078156 RMS 0.000443173 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 3 4 Trust test= 8.07D-01 RLast= 8.14D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00182 0.00237 0.00237 0.01265 0.01508 Eigenvalues --- 0.02681 0.02681 0.02694 0.02921 0.04107 Eigenvalues --- 0.04159 0.05384 0.05465 0.08915 0.09093 Eigenvalues --- 0.12598 0.12836 0.15948 0.15989 0.16000 Eigenvalues --- 0.16000 0.16017 0.16163 0.20600 0.21945 Eigenvalues --- 0.22003 0.22586 0.27528 0.28519 0.28992 Eigenvalues --- 0.37121 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37248 0.37304 0.37408 Eigenvalues --- 0.53930 0.622161000.000001000.000001000.00000 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=-2.80966409D-04. Quartic linear search produced a step of -0.02809. Iteration 1 RMS(Cart)= 0.03071525 RMS(Int)= 0.00038242 Iteration 2 RMS(Cart)= 0.00063767 RMS(Int)= 0.00008839 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00008839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48762 -0.00063 -0.00008 -0.00134 -0.00142 2.48621 R2 2.02881 -0.00010 -0.00001 -0.00019 -0.00021 2.02861 R3 2.03194 -0.00036 -0.00001 -0.00100 -0.00101 2.03094 R4 2.84700 0.00108 0.00038 0.00221 0.00259 2.84958 R5 2.03558 -0.00019 -0.00006 -0.00035 -0.00040 2.03518 R6 2.93909 -0.00057 -0.00006 -0.00124 -0.00130 2.93778 R7 2.05096 -0.00044 -0.00002 -0.00107 -0.00109 2.04987 R8 2.05024 0.00041 -0.00002 0.00114 0.00112 2.05137 R9 2.84700 0.00108 0.00038 0.00221 0.00259 2.84958 R10 2.05096 -0.00044 -0.00002 -0.00107 -0.00109 2.04987 R11 2.05024 0.00041 -0.00002 0.00114 0.00112 2.05137 R12 2.48762 -0.00063 -0.00008 -0.00134 -0.00142 2.48621 R13 2.03558 -0.00019 -0.00006 -0.00035 -0.00040 2.03518 R14 2.02881 -0.00010 -0.00001 -0.00019 -0.00021 2.02861 R15 2.03194 -0.00036 -0.00001 -0.00100 -0.00101 2.03094 A1 2.13102 -0.00048 -0.00009 -0.00259 -0.00274 2.12828 A2 2.12974 -0.00052 -0.00018 -0.00269 -0.00292 2.12682 A3 2.02242 0.00100 0.00027 0.00537 0.00558 2.02800 A4 2.17904 -0.00009 -0.00030 0.00117 0.00058 2.17963 A5 2.08974 -0.00025 0.00000 -0.00108 -0.00137 2.08837 A6 2.01347 0.00037 0.00032 0.00169 0.00172 2.01519 A7 1.93943 0.00029 0.00005 0.00095 0.00100 1.94043 A8 1.92679 -0.00054 -0.00025 -0.00581 -0.00606 1.92073 A9 1.92199 0.00003 0.00010 0.00100 0.00110 1.92309 A10 1.90837 0.00011 0.00004 0.00022 0.00025 1.90862 A11 1.88811 -0.00005 -0.00001 0.00174 0.00173 1.88984 A12 1.87768 0.00017 0.00007 0.00209 0.00216 1.87984 A13 1.93943 0.00029 0.00005 0.00095 0.00100 1.94043 A14 1.90837 0.00011 0.00004 0.00022 0.00025 1.90862 A15 1.88811 -0.00005 -0.00001 0.00174 0.00173 1.88984 A16 1.92679 -0.00054 -0.00025 -0.00581 -0.00606 1.92073 A17 1.92199 0.00003 0.00010 0.00100 0.00110 1.92309 A18 1.87768 0.00017 0.00007 0.00209 0.00216 1.87984 A19 2.17904 -0.00009 -0.00030 0.00117 0.00058 2.17963 A20 2.01347 0.00037 0.00032 0.00169 0.00172 2.01519 A21 2.08974 -0.00025 0.00000 -0.00108 -0.00137 2.08837 A22 2.13102 -0.00048 -0.00009 -0.00259 -0.00274 2.12828 A23 2.12974 -0.00052 -0.00018 -0.00269 -0.00292 2.12682 A24 2.02242 0.00100 0.00027 0.00537 0.00558 2.02800 D1 3.09605 0.00099 0.00048 0.04372 0.04418 3.14022 D2 0.00311 0.00028 -0.00016 -0.00281 -0.00296 0.00016 D3 -0.03976 0.00033 0.00002 0.02349 0.02349 -0.01627 D4 -3.13269 -0.00038 -0.00063 -0.02304 -0.02365 3.12685 D5 -1.95148 -0.00033 0.00633 -0.07075 -0.06444 -2.01592 D6 0.16903 -0.00036 0.00624 -0.07379 -0.06756 0.10147 D7 2.23989 -0.00046 0.00623 -0.07419 -0.06797 2.17192 D8 1.14335 0.00034 0.00694 -0.02610 -0.01915 1.12420 D9 -3.01933 0.00031 0.00685 -0.02914 -0.02227 -3.04160 D10 -0.94846 0.00020 0.00685 -0.02955 -0.02268 -0.97115 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01035 -0.00042 -0.00026 -0.00653 -0.00679 -1.01714 D13 1.02975 -0.00018 -0.00016 -0.00295 -0.00311 1.02664 D14 1.01035 0.00042 0.00026 0.00653 0.00679 1.01714 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.10150 0.00024 0.00010 0.00358 0.00368 -1.09782 D17 -1.02975 0.00018 0.00016 0.00295 0.00311 -1.02664 D18 1.10150 -0.00024 -0.00010 -0.00358 -0.00368 1.09782 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.95148 0.00033 -0.00633 0.07075 0.06444 2.01592 D21 -1.14335 -0.00034 -0.00694 0.02610 0.01915 -1.12420 D22 -0.16903 0.00036 -0.00624 0.07379 0.06756 -0.10147 D23 3.01933 -0.00031 -0.00685 0.02914 0.02227 3.04160 D24 -2.23989 0.00046 -0.00623 0.07419 0.06797 -2.17192 D25 0.94846 -0.00020 -0.00685 0.02955 0.02268 0.97115 D26 -3.09605 -0.00099 -0.00048 -0.04372 -0.04418 -3.14022 D27 0.03976 -0.00033 -0.00002 -0.02349 -0.02349 0.01627 D28 -0.00311 -0.00028 0.00016 0.00281 0.00296 -0.00016 D29 3.13269 0.00038 0.00063 0.02304 0.02365 -3.12685 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.069255 0.001800 NO RMS Displacement 0.030558 0.001200 NO Predicted change in Energy=-1.459274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068917 0.130022 -0.080652 2 6 0 0.063218 -0.087056 1.210214 3 6 0 1.367117 -0.029155 1.965437 4 6 0 1.744801 -1.422771 2.541630 5 6 0 3.048700 -1.364870 3.296853 6 6 0 3.180835 -1.581947 4.587719 7 1 0 -1.022220 0.075086 -0.571144 8 1 0 0.770109 0.385778 -0.701665 9 1 0 -0.804063 -0.327835 1.801578 10 1 0 2.160576 0.316590 1.311561 11 1 0 1.290934 0.671409 2.791145 12 1 0 0.951342 -1.768516 3.195506 13 1 0 1.820984 -2.123335 1.715922 14 1 0 3.915981 -1.124091 2.705489 15 1 0 4.134138 -1.527012 5.078211 16 1 0 2.341809 -1.837704 5.208732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315643 0.000000 3 C 2.504797 1.507935 0.000000 4 C 3.546421 2.526762 1.554609 0.000000 5 C 4.833402 3.860049 2.526762 1.507935 0.000000 6 C 5.940153 4.833402 3.546421 2.504797 1.315643 7 H 1.073493 2.092296 3.486265 4.425985 5.797178 8 H 1.074725 2.092498 2.764420 3.839249 4.923910 9 H 2.071922 1.076969 2.197745 2.871110 4.260877 10 H 2.635091 2.138250 1.084744 2.170557 2.749083 11 H 3.223277 2.140537 1.085536 2.157276 2.737136 12 H 3.921554 2.749083 2.170557 1.084744 2.138250 13 H 3.446305 2.737136 2.157276 1.085536 2.140537 14 H 5.021433 4.260877 2.871110 2.197745 1.076969 15 H 6.857500 5.797178 4.425985 3.486265 2.092296 16 H 6.136866 4.923910 3.839249 2.764420 2.092498 6 7 8 9 10 6 C 0.000000 7 H 6.857500 0.000000 8 H 6.136866 1.823736 0.000000 9 H 5.021433 2.416557 3.041954 0.000000 10 H 3.921554 3.705819 2.447705 3.073188 0.000000 11 H 3.446305 4.124472 3.542960 2.523241 1.752525 12 H 2.635091 4.634811 4.456654 2.664591 3.059275 13 H 3.223277 4.259993 3.639328 3.181514 2.496410 14 H 2.071922 6.046502 4.876978 4.871334 2.664591 15 H 1.073493 7.814728 6.955747 6.046502 4.634811 16 H 1.074725 6.955747 6.507449 4.876978 4.456654 11 12 13 14 15 11 H 0.000000 12 H 2.496410 0.000000 13 H 3.040995 1.752525 0.000000 14 H 3.181514 3.073188 2.523241 0.000000 15 H 4.259993 3.705819 4.124472 2.416557 0.000000 16 H 3.639328 2.447705 3.542960 3.041954 1.823736 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.624876 0.855985 -2.334186 2 6 0 -1.492741 0.638907 -1.043320 3 6 0 -0.188842 0.696808 -0.288097 4 6 0 0.188842 -0.696808 0.288097 5 6 0 1.492741 -0.638907 1.043320 6 6 0 1.624876 -0.855985 2.334186 7 1 0 -2.578179 0.801049 -2.824677 8 1 0 -0.785850 1.111741 -2.955198 9 1 0 -2.360022 0.398128 -0.451956 10 1 0 0.604617 1.042553 -0.941972 11 1 0 -0.265025 1.397372 0.537612 12 1 0 -0.604617 -1.042553 0.941972 13 1 0 0.265025 -1.397372 -0.537612 14 1 0 2.360022 -0.398128 0.451956 15 1 0 2.578179 -0.801049 2.824677 16 1 0 0.785850 -1.111741 2.955198 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9848909 1.3627943 1.3452947 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.0993348833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.692496947 A.U. after 10 cycles Convg = 0.6588D-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 -0.000066739 0.000752647 -0.000840049 2 6 -0.000741311 0.001769350 0.000812417 3 6 0.000496258 -0.001652394 0.000100193 4 6 -0.000496258 0.001652394 -0.000100193 5 6 0.000741311 -0.001769350 -0.000812417 6 6 0.000066739 -0.000752647 0.000840049 7 1 0.000046385 -0.000469245 0.000131178 8 1 0.000136800 -0.000401412 0.000043265 9 1 0.000074112 -0.000615478 -0.000124921 10 1 -0.000053629 -0.000000462 -0.000073873 11 1 -0.000404450 0.000047838 -0.000148104 12 1 0.000053629 0.000000462 0.000073873 13 1 0.000404450 -0.000047838 0.000148104 14 1 -0.000074112 0.000615478 0.000124921 15 1 -0.000046385 0.000469245 -0.000131178 16 1 -0.000136800 0.000401412 -0.000043265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001769350 RMS 0.000633141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000922182 RMS 0.000314723 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 4.87D-01 RLast= 1.90D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00196 0.00237 0.00237 0.01260 0.01792 Eigenvalues --- 0.02621 0.02681 0.02682 0.03653 0.04108 Eigenvalues --- 0.04367 0.05379 0.05445 0.08927 0.09098 Eigenvalues --- 0.12602 0.12948 0.15211 0.15979 0.16000 Eigenvalues --- 0.16000 0.16000 0.16039 0.20633 0.21951 Eigenvalues --- 0.22000 0.22790 0.27048 0.28519 0.28976 Eigenvalues --- 0.37121 0.37182 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37304 0.37348 Eigenvalues --- 0.53930 0.625781000.000001000.000001000.00000 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=-2.92594967D-05. Quartic linear search produced a step of -0.33147. Iteration 1 RMS(Cart)= 0.00781825 RMS(Int)= 0.00004464 Iteration 2 RMS(Cart)= 0.00005970 RMS(Int)= 0.00001822 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48621 0.00062 0.00047 0.00066 0.00113 2.48733 R2 2.02861 -0.00008 0.00007 -0.00028 -0.00021 2.02840 R3 2.03094 -0.00001 0.00033 -0.00037 -0.00004 2.03090 R4 2.84958 0.00043 -0.00086 0.00279 0.00193 2.85151 R5 2.03518 0.00001 0.00013 -0.00019 -0.00005 2.03512 R6 2.93778 -0.00035 0.00043 -0.00201 -0.00158 2.93621 R7 2.04987 0.00001 0.00036 -0.00051 -0.00015 2.04972 R8 2.05137 -0.00005 -0.00037 0.00033 -0.00004 2.05133 R9 2.84958 0.00043 -0.00086 0.00279 0.00193 2.85151 R10 2.04987 0.00001 0.00036 -0.00051 -0.00015 2.04972 R11 2.05137 -0.00005 -0.00037 0.00033 -0.00004 2.05133 R12 2.48621 0.00062 0.00047 0.00066 0.00113 2.48733 R13 2.03518 0.00001 0.00013 -0.00019 -0.00005 2.03512 R14 2.02861 -0.00008 0.00007 -0.00028 -0.00021 2.02840 R15 2.03094 -0.00001 0.00033 -0.00037 -0.00004 2.03090 A1 2.12828 -0.00018 0.00091 -0.00198 -0.00108 2.12720 A2 2.12682 -0.00005 0.00097 -0.00143 -0.00046 2.12635 A3 2.02800 0.00023 -0.00185 0.00349 0.00163 2.02963 A4 2.17963 -0.00017 -0.00019 -0.00089 -0.00103 2.17860 A5 2.08837 0.00006 0.00045 -0.00037 0.00015 2.08851 A6 2.01519 0.00011 -0.00057 0.00126 0.00075 2.01594 A7 1.94043 0.00092 -0.00033 0.00307 0.00274 1.94317 A8 1.92073 -0.00026 0.00201 -0.00315 -0.00114 1.91959 A9 1.92309 -0.00059 -0.00037 -0.00229 -0.00265 1.92044 A10 1.90862 -0.00024 -0.00008 -0.00018 -0.00026 1.90836 A11 1.88984 -0.00003 -0.00057 0.00136 0.00079 1.89062 A12 1.87984 0.00018 -0.00072 0.00121 0.00050 1.88034 A13 1.94043 0.00092 -0.00033 0.00307 0.00274 1.94317 A14 1.90862 -0.00024 -0.00008 -0.00018 -0.00026 1.90836 A15 1.88984 -0.00003 -0.00057 0.00136 0.00079 1.89062 A16 1.92073 -0.00026 0.00201 -0.00315 -0.00114 1.91959 A17 1.92309 -0.00059 -0.00037 -0.00229 -0.00265 1.92044 A18 1.87984 0.00018 -0.00072 0.00121 0.00050 1.88034 A19 2.17963 -0.00017 -0.00019 -0.00089 -0.00103 2.17860 A20 2.01519 0.00011 -0.00057 0.00126 0.00075 2.01594 A21 2.08837 0.00006 0.00045 -0.00037 0.00015 2.08851 A22 2.12828 -0.00018 0.00091 -0.00198 -0.00108 2.12720 A23 2.12682 -0.00005 0.00097 -0.00143 -0.00046 2.12635 A24 2.02800 0.00023 -0.00185 0.00349 0.00163 2.02963 D1 3.14022 -0.00062 -0.01464 0.00069 -0.01395 3.12628 D2 0.00016 -0.00013 0.00098 0.00188 0.00285 0.00301 D3 -0.01627 0.00010 -0.00779 0.00709 -0.00069 -0.01696 D4 3.12685 0.00059 0.00784 0.00828 0.01611 -3.14022 D5 -2.01592 0.00026 0.02136 -0.00375 0.01762 -1.99830 D6 0.10147 0.00039 0.02240 -0.00406 0.01834 0.11980 D7 2.17192 0.00009 0.02253 -0.00593 0.01661 2.18853 D8 1.12420 -0.00021 0.00635 -0.00489 0.00145 1.12565 D9 -3.04160 -0.00009 0.00738 -0.00521 0.00216 -3.03944 D10 -0.97115 -0.00038 0.00752 -0.00707 0.00044 -0.97071 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01714 0.00011 0.00225 -0.00207 0.00018 -1.01696 D13 1.02664 0.00018 0.00103 0.00004 0.00107 1.02772 D14 1.01714 -0.00011 -0.00225 0.00207 -0.00018 1.01696 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.09782 0.00007 -0.00122 0.00212 0.00089 -1.09692 D17 -1.02664 -0.00018 -0.00103 -0.00004 -0.00107 -1.02772 D18 1.09782 -0.00007 0.00122 -0.00212 -0.00089 1.09692 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.01592 -0.00026 -0.02136 0.00375 -0.01762 1.99830 D21 -1.12420 0.00021 -0.00635 0.00489 -0.00145 -1.12565 D22 -0.10147 -0.00039 -0.02240 0.00406 -0.01834 -0.11980 D23 3.04160 0.00009 -0.00738 0.00521 -0.00216 3.03944 D24 -2.17192 -0.00009 -0.02253 0.00593 -0.01661 -2.18853 D25 0.97115 0.00038 -0.00752 0.00707 -0.00044 0.97071 D26 -3.14022 0.00062 0.01464 -0.00069 0.01395 -3.12628 D27 0.01627 -0.00010 0.00779 -0.00709 0.00069 0.01696 D28 -0.00016 0.00013 -0.00098 -0.00188 -0.00285 -0.00301 D29 -3.12685 -0.00059 -0.00784 -0.00828 -0.01611 3.14022 Item Value Threshold Converged? Maximum Force 0.000922 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.022708 0.001800 NO RMS Displacement 0.007832 0.001200 NO Predicted change in Energy=-3.771689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067712 0.130577 -0.078367 2 6 0 0.060886 -0.078427 1.214795 3 6 0 1.366139 -0.027914 1.970251 4 6 0 1.745779 -1.424012 2.536816 5 6 0 3.051032 -1.373499 3.292271 6 6 0 3.179630 -1.582503 4.585433 7 1 0 -1.019570 0.069136 -0.570649 8 1 0 0.774730 0.373761 -0.699771 9 1 0 -0.807016 -0.321299 1.804336 10 1 0 2.158660 0.322688 1.317956 11 1 0 1.288840 0.667650 2.800045 12 1 0 0.953257 -1.774614 3.189110 13 1 0 1.823078 -2.119575 1.707022 14 1 0 3.918934 -1.130627 2.702731 15 1 0 4.131487 -1.521062 5.077715 16 1 0 2.337188 -1.825687 5.206838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316240 0.000000 3 C 2.505569 1.508956 0.000000 4 C 3.541847 2.529270 1.553775 0.000000 5 C 4.832185 3.864465 2.529270 1.508956 0.000000 6 C 5.935562 4.832185 3.541847 2.505569 1.316240 7 H 1.073382 2.092121 3.486716 4.419614 5.794234 8 H 1.074705 2.092752 2.764077 3.827587 4.916388 9 H 2.072518 1.076940 2.199137 2.875634 4.266803 10 H 2.635025 2.138269 1.084666 2.169574 2.751599 11 H 3.227062 2.139513 1.085515 2.157112 2.741148 12 H 3.917721 2.751599 2.169574 1.084666 2.138269 13 H 3.438878 2.741148 2.157112 1.085515 2.139513 14 H 5.021801 4.266803 2.875634 2.199137 1.076940 15 H 6.851742 5.794234 4.419614 3.486716 2.092121 16 H 6.127307 4.916388 3.827587 2.764077 2.092752 6 7 8 9 10 6 C 0.000000 7 H 6.851742 0.000000 8 H 6.127307 1.824549 0.000000 9 H 5.021801 2.416231 3.042299 0.000000 10 H 3.917721 3.705707 2.447263 3.073520 0.000000 11 H 3.438878 4.128989 3.549562 2.522314 1.752762 12 H 2.635025 4.628958 4.446435 2.669886 3.058250 13 H 3.227062 4.249575 3.620554 3.187580 2.495724 14 H 2.072518 6.045102 4.870957 4.878189 2.669886 15 H 1.073382 7.808082 6.945324 6.045102 4.628958 16 H 1.074705 6.945324 6.493602 4.870957 4.446435 11 12 13 14 15 11 H 0.000000 12 H 2.495724 0.000000 13 H 3.041173 1.752762 0.000000 14 H 3.187580 3.073520 2.522314 0.000000 15 H 4.249575 3.705707 4.128989 2.416231 0.000000 16 H 3.620554 2.447263 3.549562 3.042299 1.824549 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623671 0.856540 -2.331900 2 6 0 -1.495073 0.647536 -1.038738 3 6 0 -0.189820 0.698049 -0.283283 4 6 0 0.189820 -0.698049 0.283283 5 6 0 1.495073 -0.647536 1.038738 6 6 0 1.623671 -0.856540 2.331900 7 1 0 -2.575528 0.795099 -2.824182 8 1 0 -0.781229 1.099724 -2.953304 9 1 0 -2.362975 0.404664 -0.449197 10 1 0 0.602702 1.048651 -0.935577 11 1 0 -0.267119 1.393612 0.546512 12 1 0 -0.602702 -1.048651 0.935577 13 1 0 0.267119 -1.393612 -0.546512 14 1 0 2.362975 -0.404664 0.449197 15 1 0 2.575528 -0.795099 2.824182 16 1 0 0.781229 -1.099724 2.953304 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8837572 1.3638495 1.3467798 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.0758775499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.692534044 A.U. after 10 cycles Convg = 0.2866D-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 0.000118481 -0.000150346 0.000027679 2 6 -0.000040160 0.000139565 -0.000001790 3 6 0.000220984 -0.000485065 -0.000014852 4 6 -0.000220984 0.000485065 0.000014852 5 6 0.000040160 -0.000139565 0.000001790 6 6 -0.000118481 0.000150346 -0.000027679 7 1 -0.000012185 -0.000014171 0.000039644 8 1 -0.000021235 0.000095561 0.000061737 9 1 0.000004744 0.000021452 0.000012992 10 1 0.000000740 0.000109307 -0.000054866 11 1 -0.000071204 0.000016489 -0.000044040 12 1 -0.000000740 -0.000109307 0.000054866 13 1 0.000071204 -0.000016489 0.000044040 14 1 -0.000004744 -0.000021452 -0.000012992 15 1 0.000012185 0.000014171 -0.000039644 16 1 0.000021235 -0.000095561 -0.000061737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485065 RMS 0.000126005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000298664 RMS 0.000066202 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 9.84D-01 RLast= 5.34D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00196 0.00237 0.00237 0.01260 0.01749 Eigenvalues --- 0.02681 0.02681 0.02795 0.03975 0.04093 Eigenvalues --- 0.04267 0.05373 0.05432 0.08533 0.08955 Eigenvalues --- 0.12618 0.13001 0.14809 0.15974 0.15998 Eigenvalues --- 0.16000 0.16000 0.16039 0.20483 0.21956 Eigenvalues --- 0.22000 0.22674 0.27328 0.28519 0.29431 Eigenvalues --- 0.37124 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37275 0.37304 0.37347 Eigenvalues --- 0.53930 0.629561000.000001000.000001000.00000 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=-2.92311562D-06. Quartic linear search produced a step of -0.01700. Iteration 1 RMS(Cart)= 0.00190764 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48733 -0.00015 -0.00002 -0.00011 -0.00013 2.48720 R2 2.02840 -0.00001 0.00000 -0.00004 -0.00004 2.02836 R3 2.03090 -0.00003 0.00000 -0.00009 -0.00009 2.03081 R4 2.85151 -0.00012 -0.00003 -0.00023 -0.00027 2.85125 R5 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R6 2.93621 -0.00030 0.00003 -0.00122 -0.00119 2.93502 R7 2.04972 0.00007 0.00000 0.00015 0.00015 2.04987 R8 2.05133 -0.00002 0.00000 -0.00004 -0.00004 2.05129 R9 2.85151 -0.00012 -0.00003 -0.00023 -0.00027 2.85125 R10 2.04972 0.00007 0.00000 0.00015 0.00015 2.04987 R11 2.05133 -0.00002 0.00000 -0.00004 -0.00004 2.05129 R12 2.48733 -0.00015 -0.00002 -0.00011 -0.00013 2.48720 R13 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R14 2.02840 -0.00001 0.00000 -0.00004 -0.00004 2.02836 R15 2.03090 -0.00003 0.00000 -0.00009 -0.00009 2.03081 A1 2.12720 -0.00004 0.00002 -0.00035 -0.00033 2.12687 A2 2.12635 -0.00001 0.00001 -0.00013 -0.00012 2.12623 A3 2.02963 0.00005 -0.00003 0.00047 0.00044 2.03007 A4 2.17860 -0.00008 0.00002 -0.00042 -0.00041 2.17819 A5 2.08851 0.00005 0.00000 0.00027 0.00026 2.08878 A6 2.01594 0.00003 -0.00001 0.00014 0.00012 2.01606 A7 1.94317 -0.00001 -0.00005 0.00019 0.00014 1.94331 A8 1.91959 -0.00003 0.00002 -0.00015 -0.00013 1.91946 A9 1.92044 -0.00006 0.00005 -0.00125 -0.00120 1.91923 A10 1.90836 0.00009 0.00000 0.00117 0.00117 1.90954 A11 1.89062 0.00003 -0.00001 0.00012 0.00011 1.89073 A12 1.88034 -0.00002 -0.00001 -0.00007 -0.00008 1.88025 A13 1.94317 -0.00001 -0.00005 0.00019 0.00014 1.94331 A14 1.90836 0.00009 0.00000 0.00117 0.00117 1.90954 A15 1.89062 0.00003 -0.00001 0.00012 0.00011 1.89073 A16 1.91959 -0.00003 0.00002 -0.00015 -0.00013 1.91946 A17 1.92044 -0.00006 0.00005 -0.00125 -0.00120 1.91923 A18 1.88034 -0.00002 -0.00001 -0.00007 -0.00008 1.88025 A19 2.17860 -0.00008 0.00002 -0.00042 -0.00041 2.17819 A20 2.01594 0.00003 -0.00001 0.00014 0.00012 2.01606 A21 2.08851 0.00005 0.00000 0.00027 0.00026 2.08878 A22 2.12720 -0.00004 0.00002 -0.00035 -0.00033 2.12687 A23 2.12635 -0.00001 0.00001 -0.00013 -0.00012 2.12623 A24 2.02963 0.00005 -0.00003 0.00047 0.00044 2.03007 D1 3.12628 -0.00001 0.00024 -0.00089 -0.00066 3.12562 D2 0.00301 0.00000 -0.00005 0.00062 0.00057 0.00358 D3 -0.01696 -0.00010 0.00001 -0.00345 -0.00344 -0.02040 D4 -3.14022 -0.00008 -0.00027 -0.00194 -0.00221 3.14075 D5 -1.99830 -0.00003 -0.00030 -0.00247 -0.00277 -2.00107 D6 0.11980 0.00006 -0.00031 -0.00097 -0.00128 0.11852 D7 2.18853 -0.00002 -0.00028 -0.00191 -0.00220 2.18634 D8 1.12565 -0.00005 -0.00002 -0.00393 -0.00395 1.12170 D9 -3.03944 0.00004 -0.00004 -0.00243 -0.00246 -3.04190 D10 -0.97071 -0.00004 -0.00001 -0.00337 -0.00338 -0.97408 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01696 0.00002 0.00000 0.00073 0.00072 -1.01623 D13 1.02772 0.00006 -0.00002 0.00135 0.00134 1.02905 D14 1.01696 -0.00002 0.00000 -0.00073 -0.00072 1.01623 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.09692 0.00005 -0.00002 0.00063 0.00061 -1.09631 D17 -1.02772 -0.00006 0.00002 -0.00135 -0.00134 -1.02905 D18 1.09692 -0.00005 0.00002 -0.00063 -0.00061 1.09631 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.99830 0.00003 0.00030 0.00247 0.00277 2.00107 D21 -1.12565 0.00005 0.00002 0.00393 0.00395 -1.12170 D22 -0.11980 -0.00006 0.00031 0.00097 0.00128 -0.11852 D23 3.03944 -0.00004 0.00004 0.00243 0.00246 3.04190 D24 -2.18853 0.00002 0.00028 0.00191 0.00220 -2.18634 D25 0.97071 0.00004 0.00001 0.00337 0.00338 0.97408 D26 -3.12628 0.00001 -0.00024 0.00089 0.00066 -3.12562 D27 0.01696 0.00010 -0.00001 0.00345 0.00344 0.02040 D28 -0.00301 0.00000 0.00005 -0.00062 -0.00057 -0.00358 D29 3.14022 0.00008 0.00027 0.00194 0.00221 -3.14075 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.006619 0.001800 NO RMS Displacement 0.001908 0.001200 NO Predicted change in Energy=-1.472701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067601 0.130713 -0.078529 2 6 0 0.061278 -0.078889 1.214437 3 6 0 1.366867 -0.028558 1.969043 4 6 0 1.745051 -1.423368 2.538024 5 6 0 3.050640 -1.373037 3.292629 6 6 0 3.179519 -1.582639 4.585596 7 1 0 -1.019609 0.068812 -0.570421 8 1 0 0.774250 0.377264 -0.699325 9 1 0 -0.806145 -0.323207 1.804083 10 1 0 2.159170 0.321207 1.315902 11 1 0 1.289471 0.668556 2.797500 12 1 0 0.952748 -1.773133 3.191165 13 1 0 1.822447 -2.120482 1.709566 14 1 0 3.918063 -1.128719 2.702984 15 1 0 4.131527 -1.520738 5.077488 16 1 0 2.337667 -1.829190 5.206392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316171 0.000000 3 C 2.505118 1.508816 0.000000 4 C 3.542207 2.528754 1.553145 0.000000 5 C 4.832122 3.863934 2.528754 1.508816 0.000000 6 C 5.935775 4.832122 3.542207 2.505118 1.316171 7 H 1.073364 2.091854 3.486205 4.419545 5.793877 8 H 1.074657 2.092580 2.763344 3.829512 4.917438 9 H 2.072612 1.076939 2.199094 2.873609 4.265291 10 H 2.634243 2.138112 1.084745 2.169936 2.751842 11 H 3.225285 2.138509 1.085496 2.156625 2.741345 12 H 3.918755 2.751842 2.169936 1.084745 2.138112 13 H 3.440559 2.741345 2.156625 1.085496 2.138509 14 H 5.020807 4.265291 2.873609 2.199094 1.076939 15 H 6.851604 5.793877 4.419545 3.486205 2.091854 16 H 6.128370 4.917438 3.829512 2.763344 2.092580 6 7 8 9 10 6 C 0.000000 7 H 6.851604 0.000000 8 H 6.128370 1.824744 0.000000 9 H 5.020807 2.416095 3.042263 0.000000 10 H 3.918755 3.704937 2.445871 3.073546 0.000000 11 H 3.440559 4.127280 3.546560 2.522316 1.752759 12 H 2.634243 4.629523 4.448818 2.668330 3.059138 13 H 3.225285 4.250722 3.624943 3.185692 2.496037 14 H 2.072612 6.043995 4.871062 4.875964 2.668330 15 H 1.073364 7.807673 6.945882 6.043995 4.629523 16 H 1.074657 6.945882 6.495398 4.871062 4.448818 11 12 13 14 15 11 H 0.000000 12 H 2.496037 0.000000 13 H 3.040790 1.752759 0.000000 14 H 3.185692 3.073546 2.522316 0.000000 15 H 4.250722 3.704937 4.127280 2.416095 0.000000 16 H 3.624943 2.445871 3.546560 3.042263 1.824744 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623560 0.856676 -2.332063 2 6 0 -1.494681 0.647074 -1.039096 3 6 0 -0.189092 0.697405 -0.284491 4 6 0 0.189092 -0.697405 0.284491 5 6 0 1.494681 -0.647074 1.039096 6 6 0 1.623560 -0.856676 2.332063 7 1 0 -2.575568 0.794775 -2.823954 8 1 0 -0.781708 1.103227 -2.952858 9 1 0 -2.362104 0.402756 -0.449450 10 1 0 0.603211 1.047170 -0.937631 11 1 0 -0.266488 1.394519 0.543967 12 1 0 -0.603211 -1.047170 0.937631 13 1 0 0.266488 -1.394519 -0.543967 14 1 0 2.362104 -0.402756 0.449450 15 1 0 2.575568 -0.794775 2.823954 16 1 0 0.781708 -1.103227 2.952858 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9011671 1.3639394 1.3467254 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.0950720168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.692535106 A.U. after 8 cycles Convg = 0.8304D-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 -0.000034882 0.000088974 0.000052375 2 6 0.000017569 -0.000087273 -0.000094399 3 6 -0.000024459 -0.000085047 0.000103187 4 6 0.000024459 0.000085047 -0.000103187 5 6 -0.000017569 0.000087273 0.000094399 6 6 0.000034882 -0.000088974 -0.000052375 7 1 -0.000001429 -0.000004679 -0.000020311 8 1 0.000000668 -0.000047989 -0.000007848 9 1 0.000008055 0.000007063 0.000002543 10 1 0.000003093 -0.000000195 0.000008602 11 1 0.000038404 0.000040236 0.000028825 12 1 -0.000003093 0.000000195 -0.000008602 13 1 -0.000038404 -0.000040236 -0.000028825 14 1 -0.000008055 -0.000007063 -0.000002543 15 1 0.000001429 0.000004679 0.000020311 16 1 -0.000000668 0.000047989 0.000007848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103187 RMS 0.000047488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108277 RMS 0.000024444 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 7.21D-01 RLast= 1.20D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00194 0.00237 0.00237 0.01260 0.01896 Eigenvalues --- 0.02681 0.02681 0.02975 0.04091 0.04135 Eigenvalues --- 0.04646 0.05371 0.05543 0.08295 0.08959 Eigenvalues --- 0.12620 0.12983 0.14811 0.15951 0.15998 Eigenvalues --- 0.16000 0.16000 0.16071 0.20650 0.21956 Eigenvalues --- 0.22000 0.22530 0.27335 0.28506 0.28519 Eigenvalues --- 0.37088 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37318 0.37643 Eigenvalues --- 0.53930 0.626551000.000001000.000001000.00000 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=-1.96173346D-07. Quartic linear search produced a step of -0.21792. Iteration 1 RMS(Cart)= 0.00022267 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48720 -0.00001 0.00003 -0.00009 -0.00006 2.48715 R2 2.02836 0.00001 0.00001 0.00001 0.00002 2.02839 R3 2.03081 -0.00001 0.00002 -0.00004 -0.00002 2.03079 R4 2.85125 0.00004 0.00006 0.00002 0.00008 2.85133 R5 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R6 2.93502 -0.00011 0.00026 -0.00063 -0.00037 2.93465 R7 2.04987 0.00000 -0.00003 0.00004 0.00001 2.04988 R8 2.05129 0.00005 0.00001 0.00009 0.00009 2.05138 R9 2.85125 0.00004 0.00006 0.00002 0.00008 2.85133 R10 2.04987 0.00000 -0.00003 0.00004 0.00001 2.04988 R11 2.05129 0.00005 0.00001 0.00009 0.00009 2.05138 R12 2.48720 -0.00001 0.00003 -0.00009 -0.00006 2.48715 R13 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R14 2.02836 0.00001 0.00001 0.00001 0.00002 2.02839 R15 2.03081 -0.00001 0.00002 -0.00004 -0.00002 2.03079 A1 2.12687 0.00002 0.00007 0.00000 0.00008 2.12695 A2 2.12623 -0.00001 0.00003 -0.00006 -0.00004 2.12620 A3 2.03007 -0.00001 -0.00010 0.00006 -0.00004 2.03004 A4 2.17819 0.00004 0.00009 0.00004 0.00013 2.17832 A5 2.08878 -0.00001 -0.00006 0.00004 -0.00002 2.08876 A6 2.01606 -0.00003 -0.00003 -0.00007 -0.00009 2.01597 A7 1.94331 -0.00002 -0.00003 0.00003 0.00000 1.94331 A8 1.91946 0.00000 0.00003 -0.00013 -0.00010 1.91936 A9 1.91923 0.00003 0.00026 -0.00004 0.00022 1.91945 A10 1.90954 -0.00001 -0.00026 0.00019 -0.00006 1.90947 A11 1.89073 0.00001 -0.00002 0.00015 0.00012 1.89085 A12 1.88025 -0.00001 0.00002 -0.00020 -0.00018 1.88007 A13 1.94331 -0.00002 -0.00003 0.00003 0.00000 1.94331 A14 1.90954 -0.00001 -0.00026 0.00019 -0.00006 1.90947 A15 1.89073 0.00001 -0.00002 0.00015 0.00012 1.89085 A16 1.91946 0.00000 0.00003 -0.00013 -0.00010 1.91936 A17 1.91923 0.00003 0.00026 -0.00004 0.00022 1.91945 A18 1.88025 -0.00001 0.00002 -0.00020 -0.00018 1.88007 A19 2.17819 0.00004 0.00009 0.00004 0.00013 2.17832 A20 2.01606 -0.00003 -0.00003 -0.00007 -0.00009 2.01597 A21 2.08878 -0.00001 -0.00006 0.00004 -0.00002 2.08876 A22 2.12687 0.00002 0.00007 0.00000 0.00008 2.12695 A23 2.12623 -0.00001 0.00003 -0.00006 -0.00004 2.12620 A24 2.03007 -0.00001 -0.00010 0.00006 -0.00004 2.03004 D1 3.12562 0.00000 0.00014 -0.00004 0.00010 3.12572 D2 0.00358 -0.00002 -0.00013 -0.00055 -0.00068 0.00291 D3 -0.02040 0.00005 0.00075 0.00064 0.00140 -0.01900 D4 3.14075 0.00003 0.00048 0.00013 0.00062 3.14137 D5 -2.00107 0.00000 0.00060 -0.00088 -0.00028 -2.00134 D6 0.11852 -0.00001 0.00028 -0.00070 -0.00042 0.11810 D7 2.18634 -0.00001 0.00048 -0.00105 -0.00057 2.18576 D8 1.12170 0.00002 0.00086 -0.00039 0.00048 1.12217 D9 -3.04190 0.00000 0.00054 -0.00021 0.00033 -3.04157 D10 -0.97408 0.00000 0.00074 -0.00056 0.00018 -0.97391 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01623 -0.00001 -0.00016 -0.00001 -0.00017 -1.01640 D13 1.02905 -0.00003 -0.00029 -0.00006 -0.00035 1.02870 D14 1.01623 0.00001 0.00016 0.00001 0.00017 1.01640 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.09631 -0.00002 -0.00013 -0.00005 -0.00018 -1.09649 D17 -1.02905 0.00003 0.00029 0.00006 0.00035 -1.02870 D18 1.09631 0.00002 0.00013 0.00005 0.00018 1.09649 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.00107 0.00000 -0.00060 0.00088 0.00028 2.00134 D21 -1.12170 -0.00002 -0.00086 0.00039 -0.00048 -1.12217 D22 -0.11852 0.00001 -0.00028 0.00070 0.00042 -0.11810 D23 3.04190 0.00000 -0.00054 0.00021 -0.00033 3.04157 D24 -2.18634 0.00001 -0.00048 0.00105 0.00057 -2.18576 D25 0.97408 0.00000 -0.00074 0.00056 -0.00018 0.97391 D26 -3.12562 0.00000 -0.00014 0.00004 -0.00010 -3.12572 D27 0.02040 -0.00005 -0.00075 -0.00064 -0.00140 0.01900 D28 -0.00358 0.00002 0.00013 0.00055 0.00068 -0.00291 D29 -3.14075 -0.00003 -0.00048 -0.00013 -0.00062 -3.14137 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000870 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-1.875920D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0747 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5531 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.0847 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0855 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5088 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0847 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0855 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3162 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.8608 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8241 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.3147 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.8013 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.678 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.512 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3436 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.9771 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.964 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.4083 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.331 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.7307 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3436 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.4083 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.331 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.9771 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.964 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.7307 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.8013 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.512 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.678 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8608 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8241 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3147 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.0848 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 0.2054 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -1.1688 -DE/DX = 0.0001 ! ! D4 D(8,1,2,9) 179.9517 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -114.6527 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 6.7907 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 125.2678 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 64.2685 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -174.2881 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -55.8109 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -58.2258 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 58.9603 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 58.2258 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -62.814 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -58.9603 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 62.814 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 114.6527 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -64.2685 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -6.7907 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 174.2881 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -125.2678 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 55.8109 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.0848 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 1.1688 -DE/DX = -0.0001 ! ! D28 D(14,5,6,15) -0.2054 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.9517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067601 0.130713 -0.078529 2 6 0 0.061278 -0.078889 1.214437 3 6 0 1.366867 -0.028558 1.969043 4 6 0 1.745051 -1.423368 2.538024 5 6 0 3.050640 -1.373037 3.292629 6 6 0 3.179519 -1.582639 4.585596 7 1 0 -1.019609 0.068812 -0.570421 8 1 0 0.774250 0.377264 -0.699325 9 1 0 -0.806145 -0.323207 1.804083 10 1 0 2.159170 0.321207 1.315902 11 1 0 1.289471 0.668556 2.797500 12 1 0 0.952748 -1.773133 3.191165 13 1 0 1.822447 -2.120482 1.709566 14 1 0 3.918063 -1.128719 2.702984 15 1 0 4.131527 -1.520738 5.077488 16 1 0 2.337667 -1.829190 5.206392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316171 0.000000 3 C 2.505118 1.508816 0.000000 4 C 3.542207 2.528754 1.553145 0.000000 5 C 4.832122 3.863934 2.528754 1.508816 0.000000 6 C 5.935775 4.832122 3.542207 2.505118 1.316171 7 H 1.073364 2.091854 3.486205 4.419545 5.793877 8 H 1.074657 2.092580 2.763344 3.829512 4.917438 9 H 2.072612 1.076939 2.199094 2.873609 4.265291 10 H 2.634243 2.138112 1.084745 2.169936 2.751842 11 H 3.225285 2.138509 1.085496 2.156625 2.741345 12 H 3.918755 2.751842 2.169936 1.084745 2.138112 13 H 3.440559 2.741345 2.156625 1.085496 2.138509 14 H 5.020807 4.265291 2.873609 2.199094 1.076939 15 H 6.851604 5.793877 4.419545 3.486205 2.091854 16 H 6.128370 4.917438 3.829512 2.763344 2.092580 6 7 8 9 10 6 C 0.000000 7 H 6.851604 0.000000 8 H 6.128370 1.824744 0.000000 9 H 5.020807 2.416095 3.042263 0.000000 10 H 3.918755 3.704937 2.445871 3.073546 0.000000 11 H 3.440559 4.127280 3.546560 2.522316 1.752759 12 H 2.634243 4.629523 4.448818 2.668330 3.059138 13 H 3.225285 4.250722 3.624943 3.185692 2.496037 14 H 2.072612 6.043995 4.871062 4.875964 2.668330 15 H 1.073364 7.807673 6.945882 6.043995 4.629523 16 H 1.074657 6.945882 6.495398 4.871062 4.448818 11 12 13 14 15 11 H 0.000000 12 H 2.496037 0.000000 13 H 3.040790 1.752759 0.000000 14 H 3.185692 3.073546 2.522316 0.000000 15 H 4.250722 3.704937 4.127280 2.416095 0.000000 16 H 3.624943 2.445871 3.546560 3.042263 1.824744 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623560 0.856676 -2.332063 2 6 0 -1.494681 0.647074 -1.039096 3 6 0 -0.189092 0.697405 -0.284491 4 6 0 0.189092 -0.697405 0.284491 5 6 0 1.494681 -0.647074 1.039096 6 6 0 1.623560 -0.856676 2.332063 7 1 0 -2.575568 0.794775 -2.823954 8 1 0 -0.781708 1.103227 -2.952858 9 1 0 -2.362104 0.402756 -0.449450 10 1 0 0.603211 1.047170 -0.937631 11 1 0 -0.266488 1.394519 0.543967 12 1 0 -0.603211 -1.047170 0.937631 13 1 0 0.266488 -1.394519 -0.543967 14 1 0 2.362104 -0.402756 0.449450 15 1 0 2.575568 -0.794775 2.823954 16 1 0 0.781708 -1.103227 2.952858 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9011671 1.3639394 1.3467254 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09909 -1.05403 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76232 -0.75260 -0.65915 -0.63806 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56535 -0.52791 -0.49670 -0.48262 Alpha occ. eigenvalues -- -0.46369 -0.37254 -0.35294 Alpha virt. eigenvalues -- 0.18367 0.19664 0.28203 0.28622 0.30478 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34216 0.37391 0.37414 Alpha virt. eigenvalues -- 0.37828 0.39230 0.43778 0.51319 0.53019 Alpha virt. eigenvalues -- 0.60380 0.60431 0.85536 0.90365 0.92870 Alpha virt. eigenvalues -- 0.94060 0.98696 0.99994 1.01557 1.01848 Alpha virt. eigenvalues -- 1.09464 1.10503 1.11892 1.12369 1.12445 Alpha virt. eigenvalues -- 1.19319 1.21504 1.27307 1.30316 1.33137 Alpha virt. eigenvalues -- 1.36150 1.36852 1.39496 1.39601 1.42238 Alpha virt. eigenvalues -- 1.43024 1.46182 1.62119 1.66285 1.72141 Alpha virt. eigenvalues -- 1.76262 1.81108 1.98570 2.16363 2.22778 Alpha virt. eigenvalues -- 2.52941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195599 0.544545 -0.080133 0.000758 -0.000055 0.000000 2 C 0.544545 5.268912 0.273798 -0.082148 0.004457 -0.000055 3 C -0.080133 0.273798 5.462848 0.234733 -0.082148 0.000758 4 C 0.000758 -0.082148 0.234733 5.462848 0.273798 -0.080133 5 C -0.000055 0.004457 -0.082148 0.273798 5.268912 0.544545 6 C 0.000000 -0.000055 0.000758 -0.080133 0.544545 5.195599 7 H 0.396012 -0.051150 0.002629 -0.000070 0.000001 0.000000 8 H 0.399805 -0.054801 -0.001949 0.000056 -0.000001 0.000000 9 H -0.040976 0.398250 -0.040140 -0.000140 -0.000032 0.000002 10 H 0.001783 -0.049619 0.391664 -0.043468 -0.000101 0.000182 11 H 0.000954 -0.045551 0.382621 -0.049131 0.000962 0.000920 12 H 0.000182 -0.000101 -0.043468 0.391664 -0.049619 0.001783 13 H 0.000920 0.000962 -0.049131 0.382621 -0.045551 0.000954 14 H 0.000002 -0.000032 -0.000140 -0.040140 0.398250 -0.040976 15 H 0.000000 0.000001 -0.000070 0.002629 -0.051150 0.396012 16 H 0.000000 -0.000001 0.000056 -0.001949 -0.054801 0.399805 7 8 9 10 11 12 1 C 0.396012 0.399805 -0.040976 0.001783 0.000954 0.000182 2 C -0.051150 -0.054801 0.398250 -0.049619 -0.045551 -0.000101 3 C 0.002629 -0.001949 -0.040140 0.391664 0.382621 -0.043468 4 C -0.000070 0.000056 -0.000140 -0.043468 -0.049131 0.391664 5 C 0.000001 -0.000001 -0.000032 -0.000101 0.000962 -0.049619 6 C 0.000000 0.000000 0.000002 0.000182 0.000920 0.001783 7 H 0.466158 -0.021663 -0.002115 0.000055 -0.000059 0.000000 8 H -0.021663 0.469518 0.002309 0.002262 0.000058 0.000003 9 H -0.002115 0.002309 0.459280 0.002210 -0.000552 0.001403 10 H 0.000055 0.002262 0.002210 0.499201 -0.022557 0.002809 11 H -0.000059 0.000058 -0.000552 -0.022557 0.501022 -0.001042 12 H 0.000000 0.000003 0.001403 0.002809 -0.001042 0.499201 13 H -0.000010 0.000061 0.000209 -0.001042 0.003368 -0.022557 14 H 0.000000 0.000000 0.000000 0.001403 0.000209 0.002210 15 H 0.000000 0.000000 0.000000 0.000000 -0.000010 0.000055 16 H 0.000000 0.000000 0.000000 0.000003 0.000061 0.002262 13 14 15 16 1 C 0.000920 0.000002 0.000000 0.000000 2 C 0.000962 -0.000032 0.000001 -0.000001 3 C -0.049131 -0.000140 -0.000070 0.000056 4 C 0.382621 -0.040140 0.002629 -0.001949 5 C -0.045551 0.398250 -0.051150 -0.054801 6 C 0.000954 -0.040976 0.396012 0.399805 7 H -0.000010 0.000000 0.000000 0.000000 8 H 0.000061 0.000000 0.000000 0.000000 9 H 0.000209 0.000000 0.000000 0.000000 10 H -0.001042 0.001403 0.000000 0.000003 11 H 0.003368 0.000209 -0.000010 0.000061 12 H -0.022557 0.002210 0.000055 0.002262 13 H 0.501022 -0.000552 -0.000059 0.000058 14 H -0.000552 0.459280 -0.002115 0.002309 15 H -0.000059 -0.002115 0.466158 -0.021663 16 H 0.000058 0.002309 -0.021663 0.469518 Mulliken atomic charges: 1 1 C -0.419397 2 C -0.207465 3 C -0.451927 4 C -0.451927 5 C -0.207465 6 C -0.419397 7 H 0.210212 8 H 0.204341 9 H 0.220293 10 H 0.215215 11 H 0.228728 12 H 0.215215 13 H 0.228728 14 H 0.220293 15 H 0.210212 16 H 0.204341 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004844 2 C 0.012828 3 C -0.007984 4 C -0.007984 5 C 0.012828 6 C -0.004844 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.2272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2101 YY= -42.5053 ZZ= -37.4718 XY= 1.1907 XZ= -0.9045 YZ= -0.5291 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8523 YY= -3.4429 ZZ= 1.5906 XY= 1.1907 XZ= -0.9045 YZ= -0.5291 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.4892 YYYY= -206.5348 ZZZZ= -578.6718 XXXY= 96.5014 XXXZ= -197.2019 YYYX= 110.1687 YYYZ= 132.0912 ZZZX= -199.7764 ZZZY= 97.9121 XXYY= -123.1069 XXZZ= -163.0951 YYZZ= -140.0175 XXYZ= 37.8884 YYXZ= -83.7985 ZZXY= 28.2252 N-N= 2.130950720168D+02 E-N=-9.643651586610D+02 KE= 2.312828298076D+02 Symmetry AG KE= 1.171595947779D+02 Symmetry AU KE= 1.141232350297D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,3,D6,0 H,3,B9,2,A8,1,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,5,B13,4,A12,3,D11,0 H,6,B14,5,A13,4,D12,0 H,6,B15,5,A14,4,D13,0 Variables: B1=1.31617068 B2=1.50881552 B3=1.55314506 B4=1.50881552 B5=1.31617068 B6=1.07336363 B7=1.07465719 B8=1.07693893 B9=1.08474542 B10=1.08549564 B11=1.08474542 B12=1.08549564 B13=1.07693893 B14=1.07336363 B15=1.07465719 A1=124.80128773 A2=111.34357155 A3=111.34357155 A4=124.80128773 A5=121.86075922 A6=121.82407422 A7=119.67804388 A8=109.97709391 A9=109.96399511 A10=109.40830662 A11=108.33096127 A12=115.51200674 A13=121.86075922 A14=121.82407422 D1=-114.65274783 D2=180. D3=114.65274783 D4=179.08483063 D5=-1.16879503 D6=-178.87946557 D7=6.79066754 D8=125.26784906 D9=-58.22579269 D10=58.9602562 D11=-64.26853195 D12=-179.08483063 D13=1.16879503 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|18-Feb-2009|0||# opt hf/3-21g geom=connectivity||Anti 2 Opt||0,1|C,-0.067600832,0.1307133399,-0.078 5292913|C,0.0612784147,-0.0788889473,1.2144371714|C,1.3668670756,-0.02 85576731,1.969042547|C,1.7450508754,-1.4233682509,2.5380241197|C,3.050 6395362,-1.3730369767,3.2926294952|C,3.1795187829,-1.5826392639,4.5855 959579|H,-1.0196093623,0.0688119423,-0.5704209985|H,0.774250497,0.3772 640181,-0.6993249005|H,-0.8061454322,-0.3232068969,1.8040828934|H,2.15 91703513,0.3212072241,1.3159019327|H,1.2894707494,0.6685564278,2.79750 04619|H,0.9527475996,-1.7731331482,3.191164734|H,1.8224472016,-2.12048 23518,1.7095662047|H,3.9180633832,-1.1287190271,2.7029837732|H,4.13152 73132,-1.5207378664,5.0774876652|H,2.3376674539,-1.8291899422,5.206391 5671||Version=IA32W-G03RevE.01|State=1-AG|HF=-231.6925351|RMSD=8.304e- 009|RMSF=4.749e-005|Thermal=0.|Dipole=0.,0.,0.|PG=CI [X(C6H10)]||@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 18 13:11:39 2009.