Entering Link 1 = C:\G03W\l1.exe PID= 5284. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 C.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, 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-G03RevC.01 3-Apr-2004 15-Feb-2012 ****************************************** %chk=anti2.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 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; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; -------- anti2dft -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07336 B2 1.07466 B3 1.31617 B4 1.07694 B5 1.50881 B6 1.08475 B7 1.0855 B8 1.55314 B9 1.08475 B10 1.0855 B11 1.50881 B12 1.07694 B13 1.31617 B14 1.07466 B15 1.07336 A1 116.3147 A2 121.86073 A3 119.67802 A4 124.80127 A5 109.97712 A6 109.96401 A7 111.3436 A8 109.40827 A9 108.33097 A10 111.3436 A11 115.51205 A12 124.80127 A13 121.82412 A14 121.86073 D1 -179.75951 D2 -0.20542 D3 -179.08485 D4 -6.79071 D5 -125.26785 D6 114.6527 D7 58.22576 D8 -58.96021 D9 180. D10 64.26854 D11 -114.6527 D12 -1.16886 D13 179.08485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0747 estimate D2E/DX2 ! ! R3 R(1,4) 1.3162 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5088 estimate D2E/DX2 ! ! R6 R(6,7) 1.0847 estimate D2E/DX2 ! ! R7 R(6,8) 1.0855 estimate D2E/DX2 ! ! R8 R(6,9) 1.5531 estimate D2E/DX2 ! ! R9 R(9,10) 1.0847 estimate D2E/DX2 ! ! R10 R(9,11) 1.0855 estimate D2E/DX2 ! ! R11 R(9,12) 1.5088 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3162 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3147 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8607 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8241 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.678 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8013 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.512 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9771 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.964 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3436 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7306 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4083 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.331 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4083 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.331 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3436 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7306 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9771 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.964 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.512 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8013 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.678 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8241 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8607 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3147 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.2054 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.0848 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9517 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 1.1689 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -6.7907 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -125.2679 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6527 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 174.2881 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 55.8109 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.2685 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.2258 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.9602 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 62.814 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.2258 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -62.814 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.9602 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.2685 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6527 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.2881 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7907 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.8109 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.2679 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.1689 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.0848 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9517 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.2054 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.073364 3 1 0 0.963293 0.000000 -0.476396 4 6 0 -1.117859 0.004692 -0.694749 5 1 0 -2.064641 0.005311 -0.181524 6 6 0 -1.195426 -0.014771 -2.201443 7 1 0 -0.202052 0.087503 -2.625025 8 1 0 -1.792235 0.821152 -2.552659 9 6 0 -1.843654 -1.328573 -2.717179 10 1 0 -2.837028 -1.430846 -2.293598 11 1 0 -1.246845 -2.164495 -2.365964 12 6 0 -1.921221 -1.348035 -4.223873 13 1 0 -0.974439 -1.348655 -4.737099 14 6 0 -3.039080 -1.343343 -4.918622 15 1 0 -4.002373 -1.343343 -4.442226 16 1 0 -3.039080 -1.343343 -5.991986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073364 0.000000 3 H 1.074657 1.824744 0.000000 4 C 1.316171 2.091855 2.092580 0.000000 5 H 2.072613 2.416095 3.042263 1.076939 0.000000 6 C 2.505118 3.486205 2.763345 1.508815 2.199094 7 H 2.634243 3.704938 2.445872 2.138112 3.073547 8 H 3.225285 4.127280 3.546560 2.138508 2.522317 9 C 3.542206 4.419545 3.829512 2.528754 2.873609 10 H 3.918754 4.629522 4.448817 2.751841 2.668330 11 H 3.440559 4.250722 3.624943 2.741344 3.185692 12 C 4.832121 5.793877 4.917438 3.863933 4.265291 13 H 5.020807 6.043995 4.871063 4.265291 4.875964 14 C 5.935775 6.851604 6.128371 4.832121 5.020807 15 H 6.128371 6.945883 6.495399 4.917438 4.871063 16 H 6.851604 7.807673 6.945883 5.793877 6.043995 6 7 8 9 10 6 C 0.000000 7 H 1.084746 0.000000 8 H 1.085495 1.752758 0.000000 9 C 1.553145 2.169935 2.156624 0.000000 10 H 2.169935 3.059138 2.496037 1.084746 0.000000 11 H 2.156624 2.496037 3.040789 1.085495 1.752758 12 C 2.528754 2.751841 2.741344 1.508815 2.138112 13 H 2.873609 2.668330 3.185692 2.199094 3.073547 14 C 3.542206 3.918754 3.440559 2.505118 2.634243 15 H 3.829512 4.448817 3.624943 2.763345 2.445872 16 H 4.419545 4.629522 4.250722 3.486205 3.704938 11 12 13 14 15 11 H 0.000000 12 C 2.138508 0.000000 13 H 2.522317 1.076939 0.000000 14 C 3.225285 1.316171 2.072613 0.000000 15 H 3.546560 2.092580 3.042263 1.074657 0.000000 16 H 4.127280 2.091855 2.416095 1.073364 1.824744 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 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 1.519540 0.671672 2.459311 2 1 0 1.519540 0.671672 3.532675 3 1 0 2.482833 0.671672 1.982915 4 6 0 0.401681 0.676364 1.764562 5 1 0 -0.545101 0.676983 2.277787 6 6 0 0.324114 0.656901 0.257868 7 1 0 1.317488 0.759175 -0.165714 8 1 0 -0.272695 1.492824 -0.093347 9 6 0 -0.324114 -0.656901 -0.257868 10 1 0 -1.317488 -0.759175 0.165714 11 1 0 0.272695 -1.492824 0.093347 12 6 0 -0.401681 -0.676364 -1.764562 13 1 0 0.545101 -0.676983 -2.277787 14 6 0 -1.519540 -0.671672 -2.459311 15 1 0 -2.482833 -0.671672 -1.982915 16 1 0 -1.519540 -0.671672 -3.532675 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9011662 1.3639397 1.3467256 Standard basis: 6-31G (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 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0950817300 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (AU) (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) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (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= 4627179. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.557117098 A.U. after 13 cycles Convg = 0.2129D-08 -V/T = 2.0046 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (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 -- -10.17992 -10.17990 -10.17861 -10.17850 -10.16620 Alpha occ. eigenvalues -- -10.16620 -0.81460 -0.77662 -0.71651 -0.63462 Alpha occ. eigenvalues -- -0.56063 -0.55132 -0.48198 -0.46365 -0.44485 Alpha occ. eigenvalues -- -0.40529 -0.40443 -0.38290 -0.35186 -0.34134 Alpha occ. eigenvalues -- -0.32690 -0.26400 -0.24938 Alpha virt. eigenvalues -- 0.02316 0.03308 0.11039 0.11725 0.13204 Alpha virt. eigenvalues -- 0.15037 0.15612 0.16256 0.19146 0.19229 Alpha virt. eigenvalues -- 0.19729 0.20878 0.24108 0.29806 0.31773 Alpha virt. eigenvalues -- 0.37879 0.38372 0.50823 0.52694 0.54485 Alpha virt. eigenvalues -- 0.55115 0.57352 0.59551 0.62662 0.62795 Alpha virt. eigenvalues -- 0.66329 0.67507 0.70939 0.71514 0.73280 Alpha virt. eigenvalues -- 0.77172 0.80027 0.82142 0.86090 0.88070 Alpha virt. eigenvalues -- 0.91131 0.91508 0.95375 0.96587 0.97889 Alpha virt. eigenvalues -- 0.98279 1.00363 1.01664 1.03990 1.15609 Alpha virt. eigenvalues -- 1.23497 1.24699 1.37354 1.39237 1.43274 Alpha virt. eigenvalues -- 1.62231 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985732 0.367116 0.377161 0.659987 -0.047336 -0.039174 2 H 0.367116 0.584163 -0.043003 -0.026526 -0.008332 0.005278 3 H 0.377161 -0.043003 0.586800 -0.040951 0.006135 -0.012797 4 C 0.659987 -0.026526 -0.040951 4.844000 0.372551 0.350124 5 H -0.047336 -0.008332 0.006135 0.372551 0.610755 -0.054049 6 C -0.039174 0.005278 -0.012797 0.350124 -0.054049 5.131012 7 H -0.005624 0.000117 0.006370 -0.044625 0.005200 0.376177 8 H 0.001568 -0.000234 0.000213 -0.035344 -0.002629 0.367643 9 C -0.002067 -0.000118 0.000235 -0.046902 -0.001983 0.309678 10 H 0.000081 0.000010 0.000021 -0.001754 0.003854 -0.041986 11 H 0.002115 -0.000073 0.000114 0.000402 -0.000253 -0.046210 12 C -0.000057 0.000003 -0.000009 0.005390 0.000042 -0.046902 13 H 0.000002 0.000000 -0.000001 0.000042 0.000004 -0.001983 14 C -0.000001 0.000000 0.000000 -0.000057 0.000002 -0.002067 15 H 0.000000 0.000000 0.000000 -0.000009 -0.000001 0.000235 16 H 0.000000 0.000000 0.000000 0.000003 0.000000 -0.000118 7 8 9 10 11 12 1 C -0.005624 0.001568 -0.002067 0.000081 0.002115 -0.000057 2 H 0.000117 -0.000234 -0.000118 0.000010 -0.000073 0.000003 3 H 0.006370 0.000213 0.000235 0.000021 0.000114 -0.000009 4 C -0.044625 -0.035344 -0.046902 -0.001754 0.000402 0.005390 5 H 0.005200 -0.002629 -0.001983 0.003854 -0.000253 0.000042 6 C 0.376177 0.367643 0.309678 -0.041986 -0.046210 -0.046902 7 H 0.608115 -0.037012 -0.041986 0.005573 -0.005057 -0.001754 8 H -0.037012 0.605516 -0.046210 -0.005057 0.006436 0.000402 9 C -0.041986 -0.046210 5.131012 0.376177 0.367643 0.350124 10 H 0.005573 -0.005057 0.376177 0.608115 -0.037012 -0.044625 11 H -0.005057 0.006436 0.367643 -0.037012 0.605516 -0.035344 12 C -0.001754 0.000402 0.350124 -0.044625 -0.035344 4.844000 13 H 0.003854 -0.000253 -0.054049 0.005200 -0.002629 0.372551 14 C 0.000081 0.002115 -0.039174 -0.005624 0.001568 0.659987 15 H 0.000021 0.000114 -0.012797 0.006370 0.000213 -0.040951 16 H 0.000010 -0.000073 0.005278 0.000117 -0.000234 -0.026526 13 14 15 16 1 C 0.000002 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000001 0.000000 0.000000 0.000000 4 C 0.000042 -0.000057 -0.000009 0.000003 5 H 0.000004 0.000002 -0.000001 0.000000 6 C -0.001983 -0.002067 0.000235 -0.000118 7 H 0.003854 0.000081 0.000021 0.000010 8 H -0.000253 0.002115 0.000114 -0.000073 9 C -0.054049 -0.039174 -0.012797 0.005278 10 H 0.005200 -0.005624 0.006370 0.000117 11 H -0.002629 0.001568 0.000213 -0.000234 12 C 0.372551 0.659987 -0.040951 -0.026526 13 H 0.610755 -0.047336 0.006135 -0.008332 14 C -0.047336 4.985732 0.377161 0.367116 15 H 0.006135 0.377161 0.586800 -0.043003 16 H -0.008332 0.367116 -0.043003 0.584163 Mulliken atomic charges: 1 1 C -0.299503 2 H 0.121601 3 H 0.119711 4 C -0.036331 5 H 0.116041 6 C -0.294863 7 H 0.130541 8 H 0.142804 9 C -0.294863 10 H 0.130541 11 H 0.142804 12 C -0.036331 13 H 0.116041 14 C -0.299503 15 H 0.119711 16 H 0.121601 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058191 2 H 0.000000 3 H 0.000000 4 C 0.079710 5 H 0.000000 6 C -0.021518 7 H 0.000000 8 H 0.000000 9 C -0.021518 10 H 0.000000 11 H 0.000000 12 C 0.079710 13 H 0.000000 14 C -0.058191 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.6117 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= -36.4160 YY= -41.0164 ZZ= -37.5821 XY= -0.4692 XZ= -1.0203 YZ= -0.3407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9222 YY= -2.6783 ZZ= 0.7561 XY= -0.4692 XZ= -1.0203 YZ= -0.3407 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= -276.0554 YYYY= -170.3012 ZZZZ= -749.0375 XXXY= -55.8694 XXXZ= -172.8253 YYYX= -68.1453 YYYZ= -129.7111 ZZZX= -170.9380 ZZZY= -108.3914 XXYY= -79.8813 XXZZ= -175.5531 YYZZ= -177.0448 XXYZ= -36.6901 YYXZ= -68.1933 ZZXY= -20.0858 N-N= 2.130950817300D+02 E-N=-9.691989105702D+02 KE= 2.334760256311D+02 Symmetry AG KE= 1.183173766690D+02 Symmetry AU KE= 1.151586489621D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014451283 0.000123567 0.010715825 2 1 0.000794603 -0.000084043 0.009361389 3 1 0.008651707 0.000039089 -0.003796198 4 6 -0.012708341 0.001580727 -0.019329983 5 1 -0.009090907 -0.000140850 0.004578548 6 6 -0.003878402 -0.008702398 0.010210892 7 1 0.007771154 0.001595390 -0.003541056 8 1 -0.004310327 0.006958319 -0.003676989 9 6 0.003878402 0.008702398 -0.010210892 10 1 -0.007771154 -0.001595390 0.003541056 11 1 0.004310327 -0.006958319 0.003676989 12 6 0.012708341 -0.001580727 0.019329983 13 1 0.009090907 0.000140850 -0.004578548 14 6 -0.014451283 -0.000123567 -0.010715825 15 1 -0.008651707 -0.000039089 0.003796198 16 1 -0.000794603 0.000084043 -0.009361389 ------------------------------------------------------------------- Cartesian Forces: Max 0.019329983 RMS 0.007888619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028888068 RMS 0.006189534 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04207 Eigenvalues --- 0.04207 0.05450 0.05450 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21958 0.21958 Eigenvalues --- 0.22000 0.22000 0.27386 0.31470 0.31470 Eigenvalues --- 0.35338 0.35338 0.35427 0.35427 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36808 0.36808 Eigenvalues --- 0.62895 0.628951000.000001000.000001000.00000 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=-5.36860773D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03014562 RMS(Int)= 0.00009659 Iteration 2 RMS(Cart)= 0.00009263 RMS(Int)= 0.00001842 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02836 0.00936 0.00000 0.02507 0.02507 2.05343 R2 2.03081 0.00944 0.00000 0.02538 0.02538 2.05619 R3 2.48720 0.02889 0.00000 0.04554 0.04554 2.53275 R4 2.03512 0.01017 0.00000 0.02756 0.02756 2.06268 R5 2.85125 0.00165 0.00000 0.00515 0.00515 2.85640 R6 2.04987 0.00865 0.00000 0.02406 0.02406 2.07394 R7 2.05129 0.00892 0.00000 0.02485 0.02485 2.07614 R8 2.93502 0.00338 0.00000 0.01210 0.01210 2.94712 R9 2.04987 0.00865 0.00000 0.02406 0.02406 2.07394 R10 2.05129 0.00892 0.00000 0.02485 0.02485 2.07614 R11 2.85125 0.00165 0.00000 0.00515 0.00515 2.85640 R12 2.03512 0.01017 0.00000 0.02756 0.02756 2.06268 R13 2.48720 0.02889 0.00000 0.04554 0.04554 2.53275 R14 2.03081 0.00944 0.00000 0.02538 0.02538 2.05619 R15 2.02836 0.00936 0.00000 0.02507 0.02507 2.05343 A1 2.03007 -0.00083 0.00000 -0.00501 -0.00501 2.02506 A2 2.12687 0.00078 0.00000 0.00470 0.00470 2.13157 A3 2.12623 0.00005 0.00000 0.00032 0.00032 2.12655 A4 2.08878 -0.00056 0.00000 -0.00195 -0.00195 2.08683 A5 2.17819 0.00175 0.00000 0.00777 0.00777 2.18596 A6 2.01607 -0.00119 0.00000 -0.00582 -0.00582 2.01025 A7 1.91946 -0.00123 0.00000 -0.00403 -0.00408 1.91538 A8 1.91923 -0.00055 0.00000 0.00080 0.00079 1.92003 A9 1.94331 0.00348 0.00000 0.01849 0.01845 1.96176 A10 1.88025 -0.00005 0.00000 -0.01055 -0.01057 1.86968 A11 1.90953 -0.00051 0.00000 0.00010 0.00007 1.90960 A12 1.89073 -0.00125 0.00000 -0.00579 -0.00583 1.88490 A13 1.90953 -0.00051 0.00000 0.00010 0.00007 1.90960 A14 1.89073 -0.00125 0.00000 -0.00579 -0.00583 1.88490 A15 1.94331 0.00348 0.00000 0.01849 0.01845 1.96176 A16 1.88025 -0.00005 0.00000 -0.01055 -0.01057 1.86968 A17 1.91946 -0.00123 0.00000 -0.00403 -0.00408 1.91538 A18 1.91923 -0.00055 0.00000 0.00080 0.00079 1.92003 A19 2.01607 -0.00119 0.00000 -0.00582 -0.00582 2.01025 A20 2.17819 0.00175 0.00000 0.00777 0.00777 2.18596 A21 2.08878 -0.00056 0.00000 -0.00195 -0.00195 2.08683 A22 2.12623 0.00005 0.00000 0.00032 0.00032 2.12655 A23 2.12687 0.00078 0.00000 0.00470 0.00470 2.13157 A24 2.03007 -0.00083 0.00000 -0.00501 -0.00501 2.02506 D1 -0.00359 0.00006 0.00000 0.00171 0.00171 -0.00188 D2 -3.12562 0.00006 0.00000 0.00169 0.00169 -3.12393 D3 -3.14075 0.00003 0.00000 0.00079 0.00079 -3.13996 D4 0.02040 0.00003 0.00000 0.00076 0.00076 0.02116 D5 -0.11852 -0.00055 0.00000 0.00097 0.00098 -0.11754 D6 -2.18634 0.00060 0.00000 0.01588 0.01590 -2.17044 D7 2.00107 0.00028 0.00000 0.01066 0.01064 2.01171 D8 3.04190 -0.00055 0.00000 0.00092 0.00092 3.04282 D9 0.97408 0.00059 0.00000 0.01583 0.01585 0.98993 D10 -1.12170 0.00028 0.00000 0.01060 0.01058 -1.11111 D11 1.01623 -0.00039 0.00000 -0.00714 -0.00717 1.00907 D12 -1.02905 0.00067 0.00000 0.00870 0.00867 -1.02038 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09631 0.00105 0.00000 0.01584 0.01583 1.11215 D16 -1.01623 0.00039 0.00000 0.00714 0.00717 -1.00907 D17 -1.09631 -0.00105 0.00000 -0.01584 -0.01583 -1.11215 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02905 -0.00067 0.00000 -0.00870 -0.00867 1.02038 D20 1.12170 -0.00028 0.00000 -0.01060 -0.01058 1.11111 D21 -2.00107 -0.00028 0.00000 -0.01066 -0.01064 -2.01171 D22 -3.04190 0.00055 0.00000 -0.00092 -0.00092 -3.04282 D23 0.11852 0.00055 0.00000 -0.00097 -0.00098 0.11754 D24 -0.97408 -0.00059 0.00000 -0.01583 -0.01585 -0.98993 D25 2.18634 -0.00060 0.00000 -0.01588 -0.01590 2.17044 D26 -0.02040 -0.00003 0.00000 -0.00076 -0.00076 -0.02116 D27 3.12562 -0.00006 0.00000 -0.00169 -0.00169 3.12393 D28 3.14075 -0.00003 0.00000 -0.00079 -0.00079 3.13996 D29 0.00359 -0.00006 0.00000 -0.00171 -0.00171 0.00188 Item Value Threshold Converged? Maximum Force 0.028888 0.000450 NO RMS Force 0.006190 0.000300 NO Maximum Displacement 0.086834 0.001800 NO RMS Displacement 0.030133 0.001200 NO Predicted change in Energy=-2.722913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023732 0.011812 0.032689 2 1 0 0.022831 0.014164 1.119315 3 1 0 1.001851 0.016079 -0.443965 4 6 0 -1.110673 0.007876 -0.681059 5 1 0 -2.072126 0.005190 -0.164311 6 6 0 -1.191647 -0.017361 -2.190218 7 1 0 -0.186286 0.089153 -2.617260 8 1 0 -1.787303 0.833222 -2.549003 9 6 0 -1.847433 -1.325982 -2.728404 10 1 0 -2.852794 -1.432496 -2.301362 11 1 0 -1.251777 -2.176565 -2.369619 12 6 0 -1.928407 -1.351219 -4.237563 13 1 0 -0.966954 -1.348534 -4.754311 14 6 0 -3.062812 -1.355155 -4.951311 15 1 0 -4.040931 -1.359422 -4.474657 16 1 0 -3.061910 -1.357507 -6.037937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086629 0.000000 3 H 1.088087 1.844540 0.000000 4 C 1.340271 2.127490 2.125803 0.000000 5 H 2.105107 2.456953 3.086691 1.091525 0.000000 6 C 2.533636 3.525472 2.803917 1.511540 2.209084 7 H 2.659384 3.743174 2.477947 2.147085 3.095223 8 H 3.258788 4.171810 3.588633 2.151334 2.540377 9 C 3.593688 4.483171 3.890786 2.552179 2.897772 10 H 3.975956 4.697135 4.517365 2.781194 2.691352 11 H 3.490989 4.312375 3.687096 2.764585 3.208803 12 C 4.889147 5.862401 4.984707 3.894169 4.295566 13 H 5.074187 6.110328 4.931273 4.295566 4.911424 14 C 6.019602 6.946130 6.222374 4.889147 5.074187 15 H 6.222374 7.049356 6.600616 4.984707 4.931273 16 H 6.946130 7.913493 7.049356 5.862401 6.110328 6 7 8 9 10 6 C 0.000000 7 H 1.097479 0.000000 8 H 1.098647 1.766792 0.000000 9 C 1.559548 2.185034 2.167479 0.000000 10 H 2.185034 3.086337 2.515965 1.097479 0.000000 11 H 2.167479 2.515965 3.062317 1.098647 1.766792 12 C 2.552179 2.781194 2.764585 1.511540 2.147085 13 H 2.897772 2.691352 3.208803 2.209084 3.095223 14 C 3.593688 3.975956 3.490989 2.533636 2.659384 15 H 3.890786 4.517365 3.687096 2.803917 2.477947 16 H 4.483171 4.697135 4.312375 3.525472 3.743174 11 12 13 14 15 11 H 0.000000 12 C 2.151334 0.000000 13 H 2.540377 1.091525 0.000000 14 C 3.258788 1.340271 2.105107 0.000000 15 H 3.588633 2.125803 3.086691 1.088087 0.000000 16 H 4.171810 2.127490 2.456953 1.086629 1.844540 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 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 1.543272 0.683483 2.492000 2 1 0 1.542371 0.685835 3.578626 3 1 0 2.521391 0.687751 2.015346 4 6 0 0.408867 0.679548 1.778252 5 1 0 -0.552586 0.676862 2.295000 6 6 0 0.327893 0.654310 0.269093 7 1 0 1.333254 0.760825 -0.157949 8 1 0 -0.267763 1.504894 -0.089692 9 6 0 -0.327893 -0.654310 -0.269093 10 1 0 -1.333254 -0.760825 0.157949 11 1 0 0.267763 -1.504894 0.089692 12 6 0 -0.408867 -0.679548 -1.778252 13 1 0 0.552586 -0.676862 -2.295000 14 6 0 -1.543272 -0.683483 -2.492000 15 1 0 -2.521391 -0.687751 -2.015346 16 1 0 -1.542371 -0.685835 -3.578626 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8054704 1.3312437 1.3134622 Standard basis: 6-31G (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 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8364111996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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) (AG) (AU) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 4627188. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.559610248 A.U. after 11 cycles Convg = 0.5219D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001765012 0.000099264 -0.000752291 2 1 -0.000420711 0.000159369 -0.000400026 3 1 -0.000365993 -0.000073623 -0.000321435 4 6 0.001385730 -0.000176498 -0.001290588 5 1 0.000379423 -0.000184127 0.000733585 6 6 -0.000161121 -0.002034076 0.002383181 7 1 0.000293002 0.000220258 -0.000566085 8 1 0.000062338 0.000661864 -0.000237129 9 6 0.000161121 0.002034076 -0.002383181 10 1 -0.000293002 -0.000220258 0.000566085 11 1 -0.000062338 -0.000661864 0.000237129 12 6 -0.001385730 0.000176498 0.001290588 13 1 -0.000379423 0.000184127 -0.000733585 14 6 0.001765012 -0.000099264 0.000752291 15 1 0.000365993 0.000073623 0.000321435 16 1 0.000420711 -0.000159369 0.000400026 ------------------------------------------------------------------- Cartesian Forces: Max 0.002383181 RMS 0.000899657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002947624 RMS 0.000718203 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= 9.16D-01 RLast= 1.20D-01 DXMaxT set to 3.59D-01 Eigenvalues --- 0.00230 0.00648 0.00649 0.01718 0.01718 Eigenvalues --- 0.03198 0.03198 0.03198 0.03199 0.04077 Eigenvalues --- 0.04078 0.05387 0.05420 0.09266 0.09267 Eigenvalues --- 0.12800 0.12816 0.15977 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16069 0.21940 0.21957 Eigenvalues --- 0.22000 0.22093 0.27499 0.31205 0.31470 Eigenvalues --- 0.34748 0.35338 0.35388 0.35427 0.36359 Eigenvalues --- 0.36367 0.36648 0.36680 0.36808 0.37131 Eigenvalues --- 0.62895 0.680981000.000001000.000001000.00000 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=-9.62418971D-05. Quartic linear search produced a step of -0.05302. Iteration 1 RMS(Cart)= 0.00769621 RMS(Int)= 0.00002360 Iteration 2 RMS(Cart)= 0.00003143 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05343 -0.00040 -0.00133 0.00066 -0.00067 2.05277 R2 2.05619 -0.00019 -0.00135 0.00122 -0.00012 2.05606 R3 2.53275 -0.00295 -0.00241 -0.00133 -0.00374 2.52900 R4 2.06268 0.00001 -0.00146 0.00189 0.00043 2.06311 R5 2.85640 -0.00208 -0.00027 -0.00590 -0.00618 2.85022 R6 2.07394 0.00051 -0.00128 0.00299 0.00172 2.07565 R7 2.07614 0.00055 -0.00132 0.00316 0.00184 2.07798 R8 2.94712 -0.00150 -0.00064 -0.00439 -0.00503 2.94209 R9 2.07394 0.00051 -0.00128 0.00299 0.00172 2.07565 R10 2.07614 0.00055 -0.00132 0.00316 0.00184 2.07798 R11 2.85640 -0.00208 -0.00027 -0.00590 -0.00618 2.85022 R12 2.06268 0.00001 -0.00146 0.00189 0.00043 2.06311 R13 2.53275 -0.00295 -0.00241 -0.00133 -0.00374 2.52900 R14 2.05619 -0.00019 -0.00135 0.00122 -0.00012 2.05606 R15 2.05343 -0.00040 -0.00133 0.00066 -0.00067 2.05277 A1 2.02506 0.00060 0.00027 0.00321 0.00347 2.02853 A2 2.13157 -0.00027 -0.00025 -0.00132 -0.00157 2.13000 A3 2.12655 -0.00032 -0.00002 -0.00189 -0.00191 2.12464 A4 2.08683 -0.00065 0.00010 -0.00426 -0.00416 2.08267 A5 2.18596 -0.00039 -0.00041 -0.00115 -0.00156 2.18440 A6 2.01025 0.00104 0.00031 0.00547 0.00578 2.01603 A7 1.91538 0.00026 0.00022 0.00259 0.00281 1.91819 A8 1.92003 -0.00010 -0.00004 -0.00086 -0.00090 1.91913 A9 1.96176 -0.00005 -0.00098 0.00176 0.00079 1.96255 A10 1.86968 -0.00024 0.00056 -0.00432 -0.00375 1.86593 A11 1.90960 -0.00008 0.00000 -0.00004 -0.00005 1.90956 A12 1.88490 0.00019 0.00031 0.00051 0.00083 1.88572 A13 1.90960 -0.00008 0.00000 -0.00004 -0.00005 1.90956 A14 1.88490 0.00019 0.00031 0.00051 0.00083 1.88572 A15 1.96176 -0.00005 -0.00098 0.00176 0.00079 1.96255 A16 1.86968 -0.00024 0.00056 -0.00432 -0.00375 1.86593 A17 1.91538 0.00026 0.00022 0.00259 0.00281 1.91819 A18 1.92003 -0.00010 -0.00004 -0.00086 -0.00090 1.91913 A19 2.01025 0.00104 0.00031 0.00547 0.00578 2.01603 A20 2.18596 -0.00039 -0.00041 -0.00115 -0.00156 2.18440 A21 2.08683 -0.00065 0.00010 -0.00426 -0.00416 2.08267 A22 2.12655 -0.00032 -0.00002 -0.00189 -0.00191 2.12464 A23 2.13157 -0.00027 -0.00025 -0.00132 -0.00157 2.13000 A24 2.02506 0.00060 0.00027 0.00321 0.00347 2.02853 D1 -0.00188 -0.00011 -0.00009 -0.00224 -0.00234 -0.00422 D2 -3.12393 -0.00019 -0.00009 -0.00635 -0.00643 -3.13037 D3 -3.13996 -0.00003 -0.00004 0.00011 0.00006 -3.13990 D4 0.02116 -0.00011 -0.00004 -0.00400 -0.00403 0.01713 D5 -0.11754 0.00005 -0.00005 0.01331 0.01326 -0.10428 D6 -2.17044 0.00024 -0.00084 0.01754 0.01670 -2.15374 D7 2.01171 0.00010 -0.00056 0.01631 0.01575 2.02745 D8 3.04282 -0.00002 -0.00005 0.00946 0.00941 3.05223 D9 0.98993 0.00018 -0.00084 0.01368 0.01284 1.00277 D10 -1.11111 0.00004 -0.00056 0.01245 0.01189 -1.09922 D11 1.00907 -0.00024 0.00038 -0.00447 -0.00409 1.00497 D12 -1.02038 -0.00002 -0.00046 0.00039 -0.00006 -1.02045 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11215 0.00022 -0.00084 0.00487 0.00403 1.11617 D16 -1.00907 0.00024 -0.00038 0.00447 0.00409 -1.00497 D17 -1.11215 -0.00022 0.00084 -0.00487 -0.00403 -1.11617 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02038 0.00002 0.00046 -0.00039 0.00006 1.02045 D20 1.11111 -0.00004 0.00056 -0.01245 -0.01189 1.09922 D21 -2.01171 -0.00010 0.00056 -0.01631 -0.01575 -2.02745 D22 -3.04282 0.00002 0.00005 -0.00946 -0.00941 -3.05223 D23 0.11754 -0.00005 0.00005 -0.01331 -0.01326 0.10428 D24 -0.98993 -0.00018 0.00084 -0.01368 -0.01284 -1.00277 D25 2.17044 -0.00024 0.00084 -0.01754 -0.01670 2.15374 D26 -0.02116 0.00011 0.00004 0.00400 0.00403 -0.01713 D27 3.12393 0.00019 0.00009 0.00635 0.00643 3.13037 D28 3.13996 0.00003 0.00004 -0.00011 -0.00006 3.13990 D29 0.00188 0.00011 0.00009 0.00224 0.00234 0.00422 Item Value Threshold Converged? Maximum Force 0.002948 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.021799 0.001800 NO RMS Displacement 0.007701 0.001200 NO Predicted change in Energy=-5.758412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022120 0.013390 0.030532 2 1 0 0.019087 0.019487 1.116787 3 1 0 0.999396 0.023000 -0.447620 4 6 0 -1.110305 0.001449 -0.682554 5 1 0 -2.069953 -0.006345 -0.162037 6 6 0 -1.188047 -0.021420 -2.188648 7 1 0 -0.181633 0.080640 -2.616635 8 1 0 -1.776482 0.835540 -2.547161 9 6 0 -1.851033 -1.321923 -2.729974 10 1 0 -2.857447 -1.423983 -2.301987 11 1 0 -1.262598 -2.178883 -2.371461 12 6 0 -1.928775 -1.344793 -4.236068 13 1 0 -0.969127 -1.336998 -4.756585 14 6 0 -3.061199 -1.356733 -4.949154 15 1 0 -4.038476 -1.366344 -4.471002 16 1 0 -3.058167 -1.362831 -6.035409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086276 0.000000 3 H 1.088021 1.846181 0.000000 4 C 1.338290 2.124496 2.122851 0.000000 5 H 2.101009 2.449520 3.082746 1.091752 0.000000 6 C 2.527939 3.519197 2.796079 1.508272 2.210235 7 H 2.655849 3.739314 2.470380 2.146945 3.098124 8 H 3.248907 4.161073 3.574044 2.148548 2.546314 9 C 3.593348 4.482667 3.891388 2.547925 2.893609 10 H 3.974743 4.695324 4.517485 2.776134 2.685001 11 H 3.496588 4.317803 3.696765 2.762146 3.202077 12 C 4.884109 5.857344 4.979696 3.887122 4.290583 13 H 5.071746 6.108447 4.928677 4.290583 4.908394 14 C 6.015094 6.941022 6.217387 4.884109 5.071746 15 H 6.217387 7.043276 6.595303 4.979696 4.928677 16 H 6.941022 7.907857 7.043276 5.857344 6.108447 6 7 8 9 10 6 C 0.000000 7 H 1.098389 0.000000 8 H 1.099622 1.765855 0.000000 9 C 1.556885 2.183329 2.166478 0.000000 10 H 2.183329 3.085915 2.516752 1.098389 0.000000 11 H 2.166478 2.516752 3.062955 1.099622 1.765855 12 C 2.547925 2.776134 2.762146 1.508272 2.146945 13 H 2.893609 2.685001 3.202077 2.210235 3.098124 14 C 3.593348 3.974743 3.496588 2.527939 2.655849 15 H 3.891388 4.517485 3.696765 2.796079 2.470380 16 H 4.482667 4.695324 4.317803 3.519197 3.739314 11 12 13 14 15 11 H 0.000000 12 C 2.148548 0.000000 13 H 2.546314 1.091752 0.000000 14 C 3.248907 1.338290 2.101009 0.000000 15 H 3.574044 2.122851 3.082746 1.088021 0.000000 16 H 4.161073 2.124496 2.449520 1.086276 1.846181 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 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 1.541660 0.685061 2.489843 2 1 0 1.538627 0.691159 3.576098 3 1 0 2.518936 0.694672 2.011691 4 6 0 0.409235 0.673121 1.776757 5 1 0 -0.550413 0.665327 2.297274 6 6 0 0.331493 0.650251 0.270663 7 1 0 1.337907 0.752312 -0.157324 8 1 0 -0.256942 1.507212 -0.087850 9 6 0 -0.331493 -0.650251 -0.270663 10 1 0 -1.337907 -0.752312 0.157324 11 1 0 0.256942 -1.507212 0.087850 12 6 0 -0.409235 -0.673121 -1.776757 13 1 0 0.550413 -0.665327 -2.297274 14 6 0 -1.541660 -0.685061 -2.489843 15 1 0 -2.518936 -0.694672 -2.011691 16 1 0 -1.538627 -0.691159 -3.576098 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9150182 1.3340142 1.3154769 Standard basis: 6-31G (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 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0808285085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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) (AG) (AU) (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) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 4627188. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.559680666 A.U. after 10 cycles Convg = 0.7458D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031297 0.000193736 0.000237636 2 1 -0.000062986 -0.000004462 -0.000180458 3 1 -0.000169606 -0.000053880 -0.000003075 4 6 0.000149382 0.000115063 -0.000509644 5 1 0.000174676 -0.000164348 0.000088492 6 6 -0.000262646 -0.000797897 0.000790847 7 1 -0.000037117 0.000088356 -0.000035778 8 1 0.000123252 0.000211697 -0.000142035 9 6 0.000262646 0.000797897 -0.000790847 10 1 0.000037117 -0.000088356 0.000035778 11 1 -0.000123252 -0.000211697 0.000142035 12 6 -0.000149382 -0.000115063 0.000509644 13 1 -0.000174676 0.000164348 -0.000088492 14 6 -0.000031297 -0.000193736 -0.000237636 15 1 0.000169606 0.000053880 0.000003075 16 1 0.000062986 0.000004462 0.000180458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797897 RMS 0.000284720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000363400 RMS 0.000136107 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.22D+00 RLast= 5.22D-02 DXMaxT set to 3.59D-01 Eigenvalues --- 0.00230 0.00518 0.00649 0.01712 0.01716 Eigenvalues --- 0.03161 0.03198 0.03198 0.03221 0.04064 Eigenvalues --- 0.04082 0.05084 0.05415 0.09264 0.09280 Eigenvalues --- 0.12810 0.12915 0.15394 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21802 0.21950 Eigenvalues --- 0.22000 0.22634 0.27467 0.31103 0.31470 Eigenvalues --- 0.34874 0.35338 0.35427 0.35493 0.36367 Eigenvalues --- 0.36376 0.36648 0.36670 0.36808 0.36832 Eigenvalues --- 0.62895 0.696121000.000001000.000001000.00000 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=-1.90974218D-05. Quartic linear search produced a step of 0.31275. Iteration 1 RMS(Cart)= 0.00954615 RMS(Int)= 0.00003295 Iteration 2 RMS(Cart)= 0.00004546 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05277 -0.00018 -0.00021 -0.00038 -0.00059 2.05218 R2 2.05606 -0.00015 -0.00004 -0.00037 -0.00041 2.05566 R3 2.52900 -0.00014 -0.00117 0.00061 -0.00057 2.52844 R4 2.06311 -0.00011 0.00013 -0.00029 -0.00016 2.06295 R5 2.85022 -0.00036 -0.00193 -0.00053 -0.00246 2.84776 R6 2.07565 -0.00001 0.00054 -0.00014 0.00039 2.07605 R7 2.07798 0.00014 0.00058 0.00041 0.00099 2.07897 R8 2.94209 -0.00027 -0.00157 -0.00042 -0.00200 2.94009 R9 2.07565 -0.00001 0.00054 -0.00014 0.00039 2.07605 R10 2.07798 0.00014 0.00058 0.00041 0.00099 2.07897 R11 2.85022 -0.00036 -0.00193 -0.00053 -0.00246 2.84776 R12 2.06311 -0.00011 0.00013 -0.00029 -0.00016 2.06295 R13 2.52900 -0.00014 -0.00117 0.00061 -0.00057 2.52844 R14 2.05606 -0.00015 -0.00004 -0.00037 -0.00041 2.05566 R15 2.05277 -0.00018 -0.00021 -0.00038 -0.00059 2.05218 A1 2.02853 0.00010 0.00109 0.00024 0.00133 2.02986 A2 2.13000 -0.00004 -0.00049 -0.00006 -0.00055 2.12945 A3 2.12464 -0.00006 -0.00060 -0.00017 -0.00077 2.12387 A4 2.08267 -0.00023 -0.00130 -0.00113 -0.00243 2.08023 A5 2.18440 0.00015 -0.00049 0.00121 0.00072 2.18511 A6 2.01603 0.00008 0.00181 -0.00008 0.00172 2.01775 A7 1.91819 -0.00012 0.00088 -0.00110 -0.00023 1.91797 A8 1.91913 -0.00007 -0.00028 0.00035 0.00006 1.91919 A9 1.96255 0.00034 0.00025 0.00274 0.00299 1.96554 A10 1.86593 -0.00006 -0.00117 -0.00223 -0.00340 1.86252 A11 1.90956 -0.00004 -0.00001 0.00017 0.00016 1.90971 A12 1.88572 -0.00007 0.00026 -0.00016 0.00010 1.88582 A13 1.90956 -0.00004 -0.00001 0.00017 0.00016 1.90971 A14 1.88572 -0.00007 0.00026 -0.00016 0.00010 1.88582 A15 1.96255 0.00034 0.00025 0.00274 0.00299 1.96554 A16 1.86593 -0.00006 -0.00117 -0.00223 -0.00340 1.86252 A17 1.91819 -0.00012 0.00088 -0.00110 -0.00023 1.91797 A18 1.91913 -0.00007 -0.00028 0.00035 0.00006 1.91919 A19 2.01603 0.00008 0.00181 -0.00008 0.00172 2.01775 A20 2.18440 0.00015 -0.00049 0.00121 0.00072 2.18511 A21 2.08267 -0.00023 -0.00130 -0.00113 -0.00243 2.08023 A22 2.12464 -0.00006 -0.00060 -0.00017 -0.00077 2.12387 A23 2.13000 -0.00004 -0.00049 -0.00006 -0.00055 2.12945 A24 2.02853 0.00010 0.00109 0.00024 0.00133 2.02986 D1 -0.00422 0.00000 -0.00073 0.00028 -0.00045 -0.00467 D2 -3.13037 -0.00001 -0.00201 0.00072 -0.00129 -3.13166 D3 -3.13990 -0.00005 0.00002 -0.00198 -0.00196 3.14132 D4 0.01713 -0.00005 -0.00126 -0.00154 -0.00280 0.01433 D5 -0.10428 -0.00002 0.00415 0.01156 0.01571 -0.08857 D6 -2.15374 0.00017 0.00522 0.01473 0.01996 -2.13378 D7 2.02745 0.00008 0.00493 0.01288 0.01781 2.04526 D8 3.05223 -0.00002 0.00294 0.01199 0.01493 3.06716 D9 1.00277 0.00017 0.00402 0.01516 0.01918 1.02194 D10 -1.09922 0.00008 0.00372 0.01331 0.01702 -1.08220 D11 1.00497 -0.00005 -0.00128 -0.00058 -0.00186 1.00312 D12 -1.02045 0.00009 -0.00002 0.00207 0.00205 -1.01840 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11617 0.00013 0.00126 0.00264 0.00391 1.12008 D16 -1.00497 0.00005 0.00128 0.00058 0.00186 -1.00312 D17 -1.11617 -0.00013 -0.00126 -0.00264 -0.00391 -1.12008 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.02045 -0.00009 0.00002 -0.00207 -0.00205 1.01840 D20 1.09922 -0.00008 -0.00372 -0.01331 -0.01702 1.08220 D21 -2.02745 -0.00008 -0.00493 -0.01288 -0.01781 -2.04526 D22 -3.05223 0.00002 -0.00294 -0.01199 -0.01493 -3.06716 D23 0.10428 0.00002 -0.00415 -0.01156 -0.01571 0.08857 D24 -1.00277 -0.00017 -0.00402 -0.01516 -0.01918 -1.02194 D25 2.15374 -0.00017 -0.00522 -0.01473 -0.01996 2.13378 D26 -0.01713 0.00005 0.00126 0.00154 0.00280 -0.01433 D27 3.13037 0.00001 0.00201 -0.00072 0.00129 3.13166 D28 3.13990 0.00005 -0.00002 0.00198 0.00196 -3.14132 D29 0.00422 0.00000 0.00073 -0.00028 0.00045 0.00467 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.026131 0.001800 NO RMS Displacement 0.009542 0.001200 NO Predicted change in Energy=-1.398995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023955 0.018365 0.033217 2 1 0 0.018687 0.024470 1.119152 3 1 0 1.001274 0.035059 -0.444163 4 6 0 -1.107025 -0.003460 -0.681365 5 1 0 -2.065983 -0.019990 -0.159959 6 6 0 -1.183389 -0.025464 -2.186240 7 1 0 -0.175651 0.070383 -2.613084 8 1 0 -1.762654 0.838049 -2.545569 9 6 0 -1.855691 -1.317879 -2.732383 10 1 0 -2.863429 -1.413727 -2.305538 11 1 0 -1.276426 -2.181392 -2.373053 12 6 0 -1.932055 -1.339883 -4.237257 13 1 0 -0.973097 -1.323353 -4.758663 14 6 0 -3.063035 -1.361709 -4.951839 15 1 0 -4.040354 -1.378402 -4.474459 16 1 0 -3.057766 -1.367814 -6.037774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085965 0.000000 3 H 1.087806 1.846495 0.000000 4 C 1.337991 2.123645 2.121950 0.000000 5 H 2.099197 2.446211 3.080888 1.091668 0.000000 6 C 2.526972 3.517540 2.794860 1.506971 2.210162 7 H 2.654328 3.737574 2.467918 2.145797 3.098281 8 H 3.242528 4.155149 3.563705 2.147846 2.553307 9 C 3.600994 4.488821 3.902389 2.548504 2.888962 10 H 3.982166 4.701436 4.527651 2.777003 2.679913 11 H 3.509994 4.328815 3.717686 2.762950 3.192623 12 C 4.889556 5.861567 4.988231 3.887296 4.287705 13 H 5.075080 6.111381 4.935416 4.287705 4.903187 14 C 6.023694 6.948052 6.228058 4.889556 5.075080 15 H 6.228058 7.052116 6.607508 4.988231 4.935416 16 H 6.948052 7.913571 7.052116 5.861567 6.111381 6 7 8 9 10 6 C 0.000000 7 H 1.098598 0.000000 8 H 1.100146 1.764212 0.000000 9 C 1.555828 2.182668 2.166006 0.000000 10 H 2.182668 3.085662 2.517898 1.098598 0.000000 11 H 2.166006 2.517898 3.063201 1.100146 1.764212 12 C 2.548504 2.777003 2.762950 1.506971 2.145797 13 H 2.888962 2.679913 3.192623 2.210162 3.098281 14 C 3.600994 3.982166 3.509994 2.526972 2.654328 15 H 3.902389 4.527651 3.717686 2.794860 2.467918 16 H 4.488821 4.701436 4.328815 3.517540 3.737574 11 12 13 14 15 11 H 0.000000 12 C 2.147846 0.000000 13 H 2.553307 1.091668 0.000000 14 C 3.242528 1.337991 2.099197 0.000000 15 H 3.563705 2.121950 3.080888 1.087806 0.000000 16 H 4.155149 2.123645 2.446211 1.085965 1.846495 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 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 1.543495 0.690037 2.492528 2 1 0 1.538226 0.696142 3.578463 3 1 0 2.520814 0.706730 2.015148 4 6 0 0.412515 0.668212 1.777946 5 1 0 -0.546443 0.651682 2.299352 6 6 0 0.336151 0.646208 0.273072 7 1 0 1.343889 0.742055 -0.153773 8 1 0 -0.243114 1.509720 -0.086258 9 6 0 -0.336151 -0.646208 -0.273072 10 1 0 -1.343889 -0.742055 0.153773 11 1 0 0.243114 -1.509720 0.086258 12 6 0 -0.412515 -0.668212 -1.777946 13 1 0 0.546443 -0.651682 -2.299352 14 6 0 -1.543495 -0.690037 -2.492528 15 1 0 -2.520814 -0.706730 -2.015148 16 1 0 -1.538226 -0.696142 -3.578463 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0489437 1.3314272 1.3122323 Standard basis: 6-31G (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 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0794028192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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) (AG) (AU) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 4627188. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.559698145 A.U. after 10 cycles Convg = 0.4491D-08 -V/T = 2.0060 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254684 0.000069068 0.000097764 2 1 0.000030595 0.000023240 0.000005935 3 1 0.000022072 -0.000006283 0.000054481 4 6 -0.000174196 -0.000072513 0.000100989 5 1 -0.000035445 -0.000075132 -0.000080668 6 6 -0.000082634 -0.000019137 -0.000301522 7 1 -0.000022663 -0.000035671 0.000057755 8 1 0.000034438 0.000009994 0.000035071 9 6 0.000082634 0.000019137 0.000301522 10 1 0.000022663 0.000035671 -0.000057755 11 1 -0.000034438 -0.000009994 -0.000035071 12 6 0.000174196 0.000072513 -0.000100989 13 1 0.000035445 0.000075132 0.000080668 14 6 -0.000254684 -0.000069068 -0.000097764 15 1 -0.000022072 0.000006283 -0.000054481 16 1 -0.000030595 -0.000023240 -0.000005935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301522 RMS 0.000101890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000342620 RMS 0.000077593 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.25D+00 RLast= 6.20D-02 DXMaxT set to 3.59D-01 Eigenvalues --- 0.00230 0.00312 0.00649 0.01709 0.01712 Eigenvalues --- 0.03144 0.03198 0.03198 0.03232 0.04039 Eigenvalues --- 0.04062 0.05406 0.05438 0.09267 0.09313 Eigenvalues --- 0.12832 0.12935 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16981 0.21946 0.22000 Eigenvalues --- 0.22039 0.22447 0.27321 0.31470 0.33311 Eigenvalues --- 0.35224 0.35338 0.35427 0.35814 0.36367 Eigenvalues --- 0.36492 0.36648 0.36763 0.36808 0.37706 Eigenvalues --- 0.62895 0.716311000.000001000.000001000.00000 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=-5.12593395D-06. Quartic linear search produced a step of 0.35204. Iteration 1 RMS(Cart)= 0.00745225 RMS(Int)= 0.00001853 Iteration 2 RMS(Cart)= 0.00002715 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05218 0.00001 -0.00021 0.00011 -0.00010 2.05208 R2 2.05566 -0.00001 -0.00014 0.00010 -0.00004 2.05561 R3 2.52844 0.00034 -0.00020 0.00052 0.00032 2.52875 R4 2.06295 -0.00001 -0.00006 0.00011 0.00006 2.06301 R5 2.84776 0.00018 -0.00087 0.00051 -0.00035 2.84741 R6 2.07605 -0.00004 0.00014 0.00002 0.00015 2.07620 R7 2.07897 -0.00002 0.00035 0.00000 0.00035 2.07932 R8 2.94009 -0.00007 -0.00070 -0.00051 -0.00121 2.93887 R9 2.07605 -0.00004 0.00014 0.00002 0.00015 2.07620 R10 2.07897 -0.00002 0.00035 0.00000 0.00035 2.07932 R11 2.84776 0.00018 -0.00087 0.00051 -0.00035 2.84741 R12 2.06295 -0.00001 -0.00006 0.00011 0.00006 2.06301 R13 2.52844 0.00034 -0.00020 0.00052 0.00032 2.52875 R14 2.05566 -0.00001 -0.00014 0.00010 -0.00004 2.05561 R15 2.05218 0.00001 -0.00021 0.00011 -0.00010 2.05208 A1 2.02986 -0.00006 0.00047 -0.00036 0.00011 2.02996 A2 2.12945 0.00000 -0.00019 -0.00009 -0.00028 2.12917 A3 2.12387 0.00006 -0.00027 0.00045 0.00017 2.12404 A4 2.08023 0.00006 -0.00086 0.00057 -0.00029 2.07995 A5 2.18511 0.00007 0.00025 0.00012 0.00037 2.18548 A6 2.01775 -0.00013 0.00061 -0.00066 -0.00006 2.01770 A7 1.91797 -0.00003 -0.00008 -0.00013 -0.00021 1.91776 A8 1.91919 -0.00001 0.00002 -0.00031 -0.00029 1.91890 A9 1.96554 0.00001 0.00105 -0.00038 0.00067 1.96621 A10 1.86252 0.00001 -0.00120 0.00040 -0.00080 1.86172 A11 1.90971 0.00002 0.00006 0.00026 0.00031 1.91002 A12 1.88582 0.00000 0.00003 0.00020 0.00024 1.88605 A13 1.90971 0.00002 0.00006 0.00026 0.00031 1.91002 A14 1.88582 0.00000 0.00003 0.00020 0.00024 1.88605 A15 1.96554 0.00001 0.00105 -0.00038 0.00067 1.96621 A16 1.86252 0.00001 -0.00120 0.00040 -0.00080 1.86172 A17 1.91797 -0.00003 -0.00008 -0.00013 -0.00021 1.91776 A18 1.91919 -0.00001 0.00002 -0.00031 -0.00029 1.91890 A19 2.01775 -0.00013 0.00061 -0.00066 -0.00006 2.01770 A20 2.18511 0.00007 0.00025 0.00012 0.00037 2.18548 A21 2.08023 0.00006 -0.00086 0.00057 -0.00029 2.07995 A22 2.12387 0.00006 -0.00027 0.00045 0.00017 2.12404 A23 2.12945 0.00000 -0.00019 -0.00009 -0.00028 2.12917 A24 2.02986 -0.00006 0.00047 -0.00036 0.00011 2.02996 D1 -0.00467 -0.00002 -0.00016 -0.00036 -0.00052 -0.00519 D2 -3.13166 -0.00004 -0.00046 -0.00243 -0.00288 -3.13455 D3 3.14132 0.00000 -0.00069 0.00082 0.00013 3.14146 D4 0.01433 -0.00002 -0.00099 -0.00125 -0.00223 0.01210 D5 -0.08857 0.00005 0.00553 0.00816 0.01369 -0.07488 D6 -2.13378 0.00006 0.00703 0.00793 0.01495 -2.11883 D7 2.04526 0.00006 0.00627 0.00814 0.01440 2.05966 D8 3.06716 0.00002 0.00526 0.00615 0.01140 3.07856 D9 1.02194 0.00004 0.00675 0.00592 0.01267 1.03461 D10 -1.08220 0.00004 0.00599 0.00612 0.01212 -1.07008 D11 1.00312 0.00002 -0.00065 0.00024 -0.00042 1.00270 D12 -1.01840 -0.00001 0.00072 -0.00049 0.00023 -1.01816 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.12008 -0.00003 0.00137 -0.00072 0.00065 1.12073 D16 -1.00312 -0.00002 0.00065 -0.00024 0.00042 -1.00270 D17 -1.12008 0.00003 -0.00137 0.00072 -0.00065 -1.12073 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.01840 0.00001 -0.00072 0.00049 -0.00023 1.01816 D20 1.08220 -0.00004 -0.00599 -0.00612 -0.01212 1.07008 D21 -2.04526 -0.00006 -0.00627 -0.00814 -0.01440 -2.05966 D22 -3.06716 -0.00002 -0.00526 -0.00615 -0.01140 -3.07856 D23 0.08857 -0.00005 -0.00553 -0.00816 -0.01369 0.07488 D24 -1.02194 -0.00004 -0.00675 -0.00592 -0.01267 -1.03461 D25 2.13378 -0.00006 -0.00703 -0.00793 -0.01495 2.11883 D26 -0.01433 0.00002 0.00099 0.00125 0.00223 -0.01210 D27 3.13166 0.00004 0.00046 0.00243 0.00288 3.13455 D28 -3.14132 0.00000 0.00069 -0.00082 -0.00013 -3.14146 D29 0.00467 0.00002 0.00016 0.00036 0.00052 0.00519 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.019949 0.001800 NO RMS Displacement 0.007450 0.001200 NO Predicted change in Energy=-3.839675D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025764 0.021701 0.035556 2 1 0 0.018973 0.028790 1.121426 3 1 0 1.003522 0.044730 -0.440608 4 6 0 -1.104422 -0.007953 -0.680314 5 1 0 -2.063686 -0.030547 -0.159635 6 6 0 -1.179623 -0.028316 -2.185083 7 1 0 -0.170820 0.062028 -2.610820 8 1 0 -1.752592 0.839774 -2.544042 9 6 0 -1.859457 -1.315027 -2.733539 10 1 0 -2.868260 -1.405371 -2.307802 11 1 0 -1.286488 -2.183117 -2.374581 12 6 0 -1.934658 -1.335390 -4.238308 13 1 0 -0.975394 -1.312796 -4.758987 14 6 0 -3.064844 -1.365045 -4.954178 15 1 0 -4.042602 -1.388073 -4.478015 16 1 0 -3.058052 -1.372133 -6.040048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085914 0.000000 3 H 1.087783 1.846494 0.000000 4 C 1.338159 2.123590 2.122183 0.000000 5 H 2.099198 2.445834 3.080970 1.091698 0.000000 6 C 2.527191 3.517512 2.795470 1.506785 2.209980 7 H 2.653974 3.737216 2.467631 2.145545 3.098357 8 H 3.238227 4.151119 3.557062 2.147614 2.557270 9 C 3.606770 4.493895 3.911920 2.548382 2.883848 10 H 3.987886 4.706648 4.536507 2.777160 2.674341 11 H 3.520225 4.338067 3.734661 2.763155 3.184898 12 C 4.893962 5.865527 4.996014 3.887248 4.284254 13 H 5.076499 6.112927 4.940383 4.284254 4.897201 14 C 6.030951 6.954542 6.237899 4.893962 5.076499 15 H 6.237899 7.060993 6.619436 4.996014 4.940383 16 H 6.954542 7.919430 7.060993 5.865527 6.112927 6 7 8 9 10 6 C 0.000000 7 H 1.098680 0.000000 8 H 1.100330 1.763902 0.000000 9 C 1.555186 2.182392 2.165755 0.000000 10 H 2.182392 3.085654 2.518174 1.098680 0.000000 11 H 2.165755 2.518174 3.063305 1.100330 1.763902 12 C 2.548382 2.777160 2.763155 1.506785 2.145545 13 H 2.883848 2.674341 3.184898 2.209980 3.098357 14 C 3.606770 3.987886 3.520225 2.527191 2.653974 15 H 3.911920 4.536507 3.734661 2.795470 2.467631 16 H 4.493895 4.706648 4.338067 3.517512 3.737216 11 12 13 14 15 11 H 0.000000 12 C 2.147614 0.000000 13 H 2.557270 1.091698 0.000000 14 C 3.238227 1.338159 2.099198 0.000000 15 H 3.557062 2.122183 3.080970 1.087783 0.000000 16 H 4.151119 2.123590 2.445834 1.085914 1.846494 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 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 1.545304 0.693373 2.494867 2 1 0 1.538513 0.700462 3.580737 3 1 0 2.523062 0.716401 2.018704 4 6 0 0.415118 0.663718 1.778997 5 1 0 -0.544146 0.641125 2.299676 6 6 0 0.339917 0.643355 0.274228 7 1 0 1.348720 0.733699 -0.151509 8 1 0 -0.233052 1.511445 -0.084730 9 6 0 -0.339917 -0.643355 -0.274228 10 1 0 -1.348720 -0.733699 0.151509 11 1 0 0.233052 -1.511445 0.084730 12 6 0 -0.415118 -0.663718 -1.778997 13 1 0 0.544146 -0.641125 -2.299676 14 6 0 -1.545304 -0.693373 -2.494867 15 1 0 -2.523062 -0.716401 -2.018704 16 1 0 -1.538513 -0.700462 -3.580737 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1423341 1.3293006 1.3095456 Standard basis: 6-31G (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 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0434468416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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) (AG) (AU) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (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= 4627188. SCF Done: E(RB+HF-LYP) = -234.559703118 A.U. after 8 cycles Convg = 0.5130D-08 -V/T = 2.0060 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064587 0.000056520 -0.000043484 2 1 0.000043516 -0.000020718 0.000039164 3 1 0.000024529 -0.000009711 0.000043470 4 6 -0.000033410 0.000013926 0.000314792 5 1 -0.000033342 -0.000054427 -0.000090221 6 6 0.000014774 0.000159257 -0.000421093 7 1 -0.000043313 -0.000047618 0.000072597 8 1 0.000011403 -0.000046867 0.000081516 9 6 -0.000014774 -0.000159257 0.000421093 10 1 0.000043313 0.000047618 -0.000072597 11 1 -0.000011403 0.000046867 -0.000081516 12 6 0.000033410 -0.000013926 -0.000314792 13 1 0.000033342 0.000054427 0.000090221 14 6 -0.000064587 -0.000056520 0.000043484 15 1 -0.000024529 0.000009711 -0.000043470 16 1 -0.000043516 0.000020718 -0.000039164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421093 RMS 0.000120693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000261843 RMS 0.000063449 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 1 2 3 4 5 Trust test= 1.30D+00 RLast= 4.63D-02 DXMaxT set to 3.59D-01 Eigenvalues --- 0.00216 0.00230 0.00649 0.01709 0.01759 Eigenvalues --- 0.03146 0.03198 0.03198 0.03307 0.04033 Eigenvalues --- 0.04055 0.05403 0.05668 0.09240 0.09322 Eigenvalues --- 0.12838 0.12967 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16833 0.21945 0.22000 Eigenvalues --- 0.22032 0.22880 0.27600 0.31470 0.33814 Eigenvalues --- 0.35338 0.35366 0.35427 0.36129 0.36367 Eigenvalues --- 0.36560 0.36648 0.36808 0.37000 0.37725 Eigenvalues --- 0.62895 0.683681000.000001000.000001000.00000 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=-1.44688238D-06. Quartic linear search produced a step of 0.42444. Iteration 1 RMS(Cart)= 0.00409818 RMS(Int)= 0.00000567 Iteration 2 RMS(Cart)= 0.00000776 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05208 0.00004 -0.00004 0.00012 0.00007 2.05216 R2 2.05561 0.00000 -0.00002 0.00001 -0.00001 2.05560 R3 2.52875 0.00013 0.00014 0.00000 0.00013 2.52889 R4 2.06301 -0.00001 0.00002 -0.00003 -0.00001 2.06300 R5 2.84741 0.00026 -0.00015 0.00075 0.00060 2.84801 R6 2.07620 -0.00007 0.00007 -0.00017 -0.00010 2.07610 R7 2.07932 -0.00007 0.00015 -0.00019 -0.00004 2.07928 R8 2.93887 0.00008 -0.00052 0.00033 -0.00019 2.93868 R9 2.07620 -0.00007 0.00007 -0.00017 -0.00010 2.07610 R10 2.07932 -0.00007 0.00015 -0.00019 -0.00004 2.07928 R11 2.84741 0.00026 -0.00015 0.00075 0.00060 2.84801 R12 2.06301 -0.00001 0.00002 -0.00003 -0.00001 2.06300 R13 2.52875 0.00013 0.00014 0.00000 0.00013 2.52889 R14 2.05561 0.00000 -0.00002 0.00001 -0.00001 2.05560 R15 2.05208 0.00004 -0.00004 0.00012 0.00007 2.05216 A1 2.02996 -0.00006 0.00005 -0.00030 -0.00025 2.02971 A2 2.12917 0.00002 -0.00012 0.00014 0.00002 2.12919 A3 2.12404 0.00004 0.00007 0.00017 0.00024 2.12428 A4 2.07995 0.00009 -0.00012 0.00050 0.00038 2.08033 A5 2.18548 0.00003 0.00016 0.00002 0.00017 2.18566 A6 2.01770 -0.00012 -0.00002 -0.00053 -0.00056 2.01714 A7 1.91776 -0.00002 -0.00009 -0.00018 -0.00027 1.91749 A8 1.91890 -0.00002 -0.00012 -0.00039 -0.00051 1.91839 A9 1.96621 -0.00001 0.00029 -0.00020 0.00009 1.96629 A10 1.86172 0.00003 -0.00034 0.00057 0.00023 1.86195 A11 1.91002 0.00001 0.00013 0.00007 0.00020 1.91022 A12 1.88605 0.00002 0.00010 0.00018 0.00028 1.88634 A13 1.91002 0.00001 0.00013 0.00007 0.00020 1.91022 A14 1.88605 0.00002 0.00010 0.00018 0.00028 1.88634 A15 1.96621 -0.00001 0.00029 -0.00020 0.00009 1.96629 A16 1.86172 0.00003 -0.00034 0.00057 0.00023 1.86195 A17 1.91776 -0.00002 -0.00009 -0.00018 -0.00027 1.91749 A18 1.91890 -0.00002 -0.00012 -0.00039 -0.00051 1.91839 A19 2.01770 -0.00012 -0.00002 -0.00053 -0.00056 2.01714 A20 2.18548 0.00003 0.00016 0.00002 0.00017 2.18566 A21 2.07995 0.00009 -0.00012 0.00050 0.00038 2.08033 A22 2.12404 0.00004 0.00007 0.00017 0.00024 2.12428 A23 2.12917 0.00002 -0.00012 0.00014 0.00002 2.12919 A24 2.02996 -0.00006 0.00005 -0.00030 -0.00025 2.02971 D1 -0.00519 0.00001 -0.00022 0.00020 -0.00002 -0.00520 D2 -3.13455 0.00002 -0.00122 0.00116 -0.00006 -3.13461 D3 3.14146 -0.00002 0.00006 -0.00096 -0.00091 3.14055 D4 0.01210 -0.00001 -0.00095 0.00000 -0.00095 0.01115 D5 -0.07488 0.00002 0.00581 0.00162 0.00743 -0.06745 D6 -2.11883 0.00001 0.00635 0.00126 0.00761 -2.11122 D7 2.05966 0.00001 0.00611 0.00143 0.00755 2.06721 D8 3.07856 0.00003 0.00484 0.00254 0.00738 3.08594 D9 1.03461 0.00002 0.00538 0.00219 0.00756 1.04217 D10 -1.07008 0.00002 0.00514 0.00236 0.00750 -1.06258 D11 1.00270 0.00002 -0.00018 0.00032 0.00014 1.00284 D12 -1.01816 -0.00003 0.00010 -0.00049 -0.00039 -1.01855 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.12073 -0.00005 0.00028 -0.00081 -0.00053 1.12020 D16 -1.00270 -0.00002 0.00018 -0.00032 -0.00014 -1.00284 D17 -1.12073 0.00005 -0.00028 0.00081 0.00053 -1.12020 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01816 0.00003 -0.00010 0.00049 0.00039 1.01855 D20 1.07008 -0.00002 -0.00514 -0.00236 -0.00750 1.06258 D21 -2.05966 -0.00001 -0.00611 -0.00143 -0.00755 -2.06721 D22 -3.07856 -0.00003 -0.00484 -0.00254 -0.00738 -3.08594 D23 0.07488 -0.00002 -0.00581 -0.00162 -0.00743 0.06745 D24 -1.03461 -0.00002 -0.00538 -0.00219 -0.00756 -1.04217 D25 2.11883 -0.00001 -0.00635 -0.00126 -0.00761 2.11122 D26 -0.01210 0.00001 0.00095 0.00000 0.00095 -0.01115 D27 3.13455 -0.00002 0.00122 -0.00116 0.00006 3.13461 D28 -3.14146 0.00002 -0.00006 0.00096 0.00091 -3.14055 D29 0.00519 -0.00001 0.00022 -0.00020 0.00002 0.00520 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.011168 0.001800 NO RMS Displacement 0.004097 0.001200 NO Predicted change in Energy=-1.205966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026789 0.023924 0.036920 2 1 0 0.019379 0.030442 1.122829 3 1 0 1.004848 0.050214 -0.438442 4 6 0 -1.102930 -0.009811 -0.679637 5 1 0 -2.062583 -0.036457 -0.159877 6 6 0 -1.177486 -0.029648 -2.184761 7 1 0 -0.168107 0.057289 -2.609698 8 1 0 -1.747179 0.840734 -2.543313 9 6 0 -1.861594 -1.313695 -2.733861 10 1 0 -2.870973 -1.400633 -2.308924 11 1 0 -1.291901 -2.184077 -2.375309 12 6 0 -1.936150 -1.333532 -4.238985 13 1 0 -0.976497 -1.306886 -4.758745 14 6 0 -3.065869 -1.367268 -4.955543 15 1 0 -4.043928 -1.393557 -4.480180 16 1 0 -3.058459 -1.373785 -6.041452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085954 0.000000 3 H 1.087778 1.846377 0.000000 4 C 1.338230 2.123696 2.122383 0.000000 5 H 2.099488 2.446299 3.081273 1.091693 0.000000 6 C 2.527650 3.517990 2.796175 1.507100 2.209886 7 H 2.653994 3.737330 2.467838 2.145584 3.098298 8 H 3.236008 4.149446 3.553739 2.147504 2.559241 9 C 3.610048 4.496535 3.917357 2.548631 2.880474 10 H 3.991162 4.709463 4.541547 2.777578 2.670744 11 H 3.526055 4.342870 3.744138 2.763774 3.180309 12 C 4.896855 5.868013 5.000835 3.887860 4.282232 13 H 5.077012 6.113357 4.942921 4.282232 4.893175 14 C 6.035283 6.958373 6.243732 4.896855 5.077012 15 H 6.243732 7.066255 6.626482 5.000835 4.942921 16 H 6.958373 7.922870 7.066255 5.868013 6.113357 6 7 8 9 10 6 C 0.000000 7 H 1.098625 0.000000 8 H 1.100307 1.763990 0.000000 9 C 1.555085 2.182410 2.165863 0.000000 10 H 2.182410 3.085691 2.518249 1.098625 0.000000 11 H 2.165863 2.518249 3.063493 1.100307 1.763990 12 C 2.548631 2.777578 2.763774 1.507100 2.145584 13 H 2.880474 2.670744 3.180309 2.209886 3.098298 14 C 3.610048 3.991162 3.526055 2.527650 2.653994 15 H 3.917357 4.541547 3.744138 2.796175 2.467838 16 H 4.496535 4.709463 4.342870 3.517990 3.737330 11 12 13 14 15 11 H 0.000000 12 C 2.147504 0.000000 13 H 2.559241 1.091693 0.000000 14 C 3.236008 1.338230 2.099488 0.000000 15 H 3.553739 2.122383 3.081273 1.087778 0.000000 16 H 4.149446 2.123696 2.446299 1.085954 1.846377 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 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 1.546329 0.695596 2.496231 2 1 0 1.538919 0.702114 3.582141 3 1 0 2.524388 0.721885 2.020869 4 6 0 0.416610 0.661861 1.779674 5 1 0 -0.543043 0.635215 2.299434 6 6 0 0.342054 0.642023 0.274550 7 1 0 1.351433 0.728961 -0.150387 8 1 0 -0.227639 1.512406 -0.084002 9 6 0 -0.342054 -0.642023 -0.274550 10 1 0 -1.351433 -0.728961 0.150387 11 1 0 0.227639 -1.512406 0.084002 12 6 0 -0.416610 -0.661861 -1.779674 13 1 0 0.543043 -0.635215 -2.299434 14 6 0 -1.546329 -0.695596 -2.496231 15 1 0 -2.524388 -0.721885 -2.020869 16 1 0 -1.538919 -0.702114 -3.582141 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1875717 1.3279357 1.3078918 Standard basis: 6-31G (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 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0070214718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (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= 4627188. SCF Done: E(RB+HF-LYP) = -234.559704539 A.U. after 8 cycles Convg = 0.3831D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019217 -0.000012521 -0.000049946 2 1 0.000024440 -0.000000582 0.000015781 3 1 0.000010691 0.000010637 0.000016471 4 6 0.000018819 -0.000037886 0.000179977 5 1 -0.000013775 -0.000008239 -0.000042063 6 6 0.000016706 0.000116985 -0.000217656 7 1 -0.000026343 -0.000020061 0.000035993 8 1 -0.000007443 -0.000035243 0.000036337 9 6 -0.000016706 -0.000116985 0.000217656 10 1 0.000026343 0.000020061 -0.000035993 11 1 0.000007443 0.000035243 -0.000036337 12 6 -0.000018819 0.000037886 -0.000179977 13 1 0.000013775 0.000008239 0.000042063 14 6 0.000019217 0.000012521 0.000049946 15 1 -0.000010691 -0.000010637 -0.000016471 16 1 -0.000024440 0.000000582 -0.000015781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217656 RMS 0.000066747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115768 RMS 0.000027747 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 1 2 3 4 5 6 Trust test= 1.18D+00 RLast= 2.61D-02 DXMaxT set to 3.59D-01 Eigenvalues --- 0.00214 0.00230 0.00649 0.01709 0.01777 Eigenvalues --- 0.03152 0.03198 0.03198 0.03360 0.04033 Eigenvalues --- 0.04060 0.05277 0.05402 0.09260 0.09323 Eigenvalues --- 0.12838 0.13010 0.15145 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16033 0.21945 0.21960 Eigenvalues --- 0.22000 0.23035 0.27596 0.30006 0.31470 Eigenvalues --- 0.35033 0.35338 0.35427 0.35504 0.36367 Eigenvalues --- 0.36453 0.36648 0.36724 0.36808 0.37844 Eigenvalues --- 0.62895 0.692911000.000001000.000001000.00000 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=-2.56235608D-07. Quartic linear search produced a step of 0.21673. Iteration 1 RMS(Cart)= 0.00059829 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05216 0.00002 0.00002 0.00002 0.00004 2.05220 R2 2.05560 0.00000 0.00000 -0.00001 -0.00001 2.05559 R3 2.52889 0.00000 0.00003 -0.00004 -0.00001 2.52888 R4 2.06300 -0.00001 0.00000 -0.00004 -0.00004 2.06296 R5 2.84801 0.00012 0.00013 0.00033 0.00046 2.84846 R6 2.07610 -0.00004 -0.00002 -0.00011 -0.00014 2.07596 R7 2.07928 -0.00004 -0.00001 -0.00012 -0.00013 2.07915 R8 2.93868 0.00002 -0.00004 0.00010 0.00005 2.93874 R9 2.07610 -0.00004 -0.00002 -0.00011 -0.00014 2.07596 R10 2.07928 -0.00004 -0.00001 -0.00012 -0.00013 2.07915 R11 2.84801 0.00012 0.00013 0.00033 0.00046 2.84846 R12 2.06300 -0.00001 0.00000 -0.00004 -0.00004 2.06296 R13 2.52889 0.00000 0.00003 -0.00004 -0.00001 2.52888 R14 2.05560 0.00000 0.00000 -0.00001 -0.00001 2.05559 R15 2.05216 0.00002 0.00002 0.00002 0.00004 2.05220 A1 2.02971 -0.00003 -0.00005 -0.00017 -0.00022 2.02949 A2 2.12919 0.00002 0.00000 0.00011 0.00011 2.12929 A3 2.12428 0.00001 0.00005 0.00006 0.00011 2.12439 A4 2.08033 0.00005 0.00008 0.00030 0.00038 2.08071 A5 2.18566 0.00000 0.00004 -0.00004 0.00000 2.18565 A6 2.01714 -0.00005 -0.00012 -0.00025 -0.00037 2.01677 A7 1.91749 0.00000 -0.00006 -0.00008 -0.00014 1.91735 A8 1.91839 0.00001 -0.00011 0.00005 -0.00006 1.91834 A9 1.96629 -0.00004 0.00002 -0.00030 -0.00028 1.96601 A10 1.86195 0.00001 0.00005 0.00035 0.00040 1.86235 A11 1.91022 0.00001 0.00004 0.00000 0.00004 1.91026 A12 1.88634 0.00001 0.00006 0.00002 0.00008 1.88642 A13 1.91022 0.00001 0.00004 0.00000 0.00004 1.91026 A14 1.88634 0.00001 0.00006 0.00002 0.00008 1.88642 A15 1.96629 -0.00004 0.00002 -0.00030 -0.00028 1.96601 A16 1.86195 0.00001 0.00005 0.00035 0.00040 1.86235 A17 1.91749 0.00000 -0.00006 -0.00008 -0.00014 1.91735 A18 1.91839 0.00001 -0.00011 0.00005 -0.00006 1.91834 A19 2.01714 -0.00005 -0.00012 -0.00025 -0.00037 2.01677 A20 2.18566 0.00000 0.00004 -0.00004 0.00000 2.18565 A21 2.08033 0.00005 0.00008 0.00030 0.00038 2.08071 A22 2.12428 0.00001 0.00005 0.00006 0.00011 2.12439 A23 2.12919 0.00002 0.00000 0.00011 0.00011 2.12929 A24 2.02971 -0.00003 -0.00005 -0.00017 -0.00022 2.02949 D1 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00521 D2 -3.13461 -0.00001 -0.00001 -0.00037 -0.00038 -3.13499 D3 3.14055 0.00001 -0.00020 0.00051 0.00031 3.14086 D4 0.01115 0.00000 -0.00021 0.00014 -0.00007 0.01108 D5 -0.06745 0.00002 0.00161 -0.00027 0.00134 -0.06612 D6 -2.11122 -0.00001 0.00165 -0.00068 0.00097 -2.11025 D7 2.06721 0.00000 0.00164 -0.00054 0.00109 2.06830 D8 3.08594 0.00001 0.00160 -0.00064 0.00096 3.08690 D9 1.04217 -0.00001 0.00164 -0.00104 0.00060 1.04277 D10 -1.06258 0.00000 0.00163 -0.00091 0.00072 -1.06186 D11 1.00284 0.00002 0.00003 0.00031 0.00034 1.00318 D12 -1.01855 -0.00001 -0.00008 -0.00011 -0.00020 -1.01875 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.12020 -0.00003 -0.00012 -0.00042 -0.00054 1.11966 D16 -1.00284 -0.00002 -0.00003 -0.00031 -0.00034 -1.00318 D17 -1.12020 0.00003 0.00012 0.00042 0.00054 -1.11966 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01855 0.00001 0.00008 0.00011 0.00020 1.01875 D20 1.06258 0.00000 -0.00163 0.00091 -0.00072 1.06186 D21 -2.06721 0.00000 -0.00164 0.00054 -0.00109 -2.06830 D22 -3.08594 -0.00001 -0.00160 0.00064 -0.00096 -3.08690 D23 0.06745 -0.00002 -0.00161 0.00027 -0.00134 0.06612 D24 -1.04217 0.00001 -0.00164 0.00104 -0.00060 -1.04277 D25 2.11122 0.00001 -0.00165 0.00068 -0.00097 2.11025 D26 -0.01115 0.00000 0.00021 -0.00014 0.00007 -0.01108 D27 3.13461 0.00001 0.00001 0.00037 0.00038 3.13499 D28 -3.14055 -0.00001 0.00020 -0.00051 -0.00031 -3.14086 D29 0.00520 0.00000 0.00000 0.00000 0.00000 0.00521 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001606 0.001800 YES RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-1.746255D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.086 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3382 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0917 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5071 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0986 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1003 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5551 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0986 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1003 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5071 -DE/DX = 0.0001 ! ! R12 R(12,13) 1.0917 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3382 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0878 -DE/DX = 0.0 ! ! R15 R(14,16) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2939 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9933 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7124 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.1941 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 125.2288 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5737 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8641 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9159 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6604 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.682 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4477 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.0792 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4477 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.0792 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6604 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.682 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8641 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9159 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5737 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2288 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.1941 -DE/DX = 0.0001 ! ! A22 A(12,14,15) 121.7124 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9933 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2939 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.2982 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.5997 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9403 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.6388 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -3.8647 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -120.9638 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.4426 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 176.8113 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 59.7122 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.8815 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4586 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.3588 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.1826 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.4586 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.1826 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.3588 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.8815 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.4426 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.8113 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.8647 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -59.7122 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.9638 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.6388 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5997 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9403 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2982 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026789 0.023924 0.036920 2 1 0 0.019379 0.030442 1.122829 3 1 0 1.004848 0.050214 -0.438442 4 6 0 -1.102930 -0.009811 -0.679637 5 1 0 -2.062583 -0.036457 -0.159877 6 6 0 -1.177486 -0.029648 -2.184761 7 1 0 -0.168107 0.057289 -2.609698 8 1 0 -1.747179 0.840734 -2.543313 9 6 0 -1.861594 -1.313695 -2.733861 10 1 0 -2.870973 -1.400633 -2.308924 11 1 0 -1.291901 -2.184077 -2.375309 12 6 0 -1.936150 -1.333532 -4.238985 13 1 0 -0.976497 -1.306886 -4.758745 14 6 0 -3.065869 -1.367268 -4.955543 15 1 0 -4.043928 -1.393557 -4.480180 16 1 0 -3.058459 -1.373785 -6.041452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085954 0.000000 3 H 1.087778 1.846377 0.000000 4 C 1.338230 2.123696 2.122383 0.000000 5 H 2.099488 2.446299 3.081273 1.091693 0.000000 6 C 2.527650 3.517990 2.796175 1.507100 2.209886 7 H 2.653994 3.737330 2.467838 2.145584 3.098298 8 H 3.236008 4.149446 3.553739 2.147504 2.559241 9 C 3.610048 4.496535 3.917357 2.548631 2.880474 10 H 3.991162 4.709463 4.541547 2.777578 2.670744 11 H 3.526055 4.342870 3.744138 2.763774 3.180309 12 C 4.896855 5.868013 5.000835 3.887860 4.282232 13 H 5.077012 6.113357 4.942921 4.282232 4.893175 14 C 6.035283 6.958373 6.243732 4.896855 5.077012 15 H 6.243732 7.066255 6.626482 5.000835 4.942921 16 H 6.958373 7.922870 7.066255 5.868013 6.113357 6 7 8 9 10 6 C 0.000000 7 H 1.098625 0.000000 8 H 1.100307 1.763990 0.000000 9 C 1.555085 2.182410 2.165863 0.000000 10 H 2.182410 3.085691 2.518249 1.098625 0.000000 11 H 2.165863 2.518249 3.063493 1.100307 1.763990 12 C 2.548631 2.777578 2.763774 1.507100 2.145584 13 H 2.880474 2.670744 3.180309 2.209886 3.098298 14 C 3.610048 3.991162 3.526055 2.527650 2.653994 15 H 3.917357 4.541547 3.744138 2.796175 2.467838 16 H 4.496535 4.709463 4.342870 3.517990 3.737330 11 12 13 14 15 11 H 0.000000 12 C 2.147504 0.000000 13 H 2.559241 1.091693 0.000000 14 C 3.236008 1.338230 2.099488 0.000000 15 H 3.553739 2.122383 3.081273 1.087778 0.000000 16 H 4.149446 2.123696 2.446299 1.085954 1.846377 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 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 1.546329 0.695596 2.496231 2 1 0 1.538919 0.702114 3.582141 3 1 0 2.524388 0.721885 2.020869 4 6 0 0.416610 0.661861 1.779674 5 1 0 -0.543043 0.635215 2.299434 6 6 0 0.342054 0.642023 0.274550 7 1 0 1.351433 0.728961 -0.150387 8 1 0 -0.227639 1.512406 -0.084002 9 6 0 -0.342054 -0.642023 -0.274550 10 1 0 -1.351433 -0.728961 0.150387 11 1 0 0.227639 -1.512406 0.084002 12 6 0 -0.416610 -0.661861 -1.779674 13 1 0 0.543043 -0.635215 -2.299434 14 6 0 -1.546329 -0.695596 -2.496231 15 1 0 -2.524388 -0.721885 -2.020869 16 1 0 -1.538919 -0.702114 -3.582141 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1875717 1.3279357 1.3078918 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18545 -10.18543 -10.18324 -10.18313 -10.17254 Alpha occ. eigenvalues -- -10.17254 -0.81136 -0.77189 -0.71269 -0.63355 Alpha occ. eigenvalues -- -0.55820 -0.54959 -0.47728 -0.46104 -0.44236 Alpha occ. eigenvalues -- -0.40343 -0.40289 -0.38164 -0.35144 -0.33850 Alpha occ. eigenvalues -- -0.33002 -0.26072 -0.24742 Alpha virt. eigenvalues -- 0.01842 0.02608 0.10940 0.11317 0.12778 Alpha virt. eigenvalues -- 0.14644 0.15083 0.15758 0.18697 0.18735 Alpha virt. eigenvalues -- 0.19141 0.20503 0.24124 0.29717 0.31279 Alpha virt. eigenvalues -- 0.37512 0.37810 0.51114 0.53601 0.54635 Alpha virt. eigenvalues -- 0.55101 0.56909 0.59142 0.62580 0.62931 Alpha virt. eigenvalues -- 0.66070 0.67256 0.70880 0.71138 0.71902 Alpha virt. eigenvalues -- 0.76216 0.79281 0.81430 0.85437 0.87028 Alpha virt. eigenvalues -- 0.90310 0.90648 0.94130 0.95223 0.96402 Alpha virt. eigenvalues -- 0.96973 0.99056 1.00314 1.03482 1.14098 Alpha virt. eigenvalues -- 1.22063 1.23461 1.36571 1.37265 1.41534 Alpha virt. eigenvalues -- 1.61959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999551 0.365965 0.374892 0.648110 -0.045484 -0.038282 2 H 0.365965 0.581278 -0.041577 -0.026331 -0.007385 0.004762 3 H 0.374892 -0.041577 0.585059 -0.040211 0.005560 -0.011351 4 C 0.648110 -0.026331 -0.040211 4.860373 0.370686 0.346896 5 H -0.045484 -0.007385 0.005560 0.370686 0.608991 -0.053798 6 C -0.038282 0.004762 -0.011351 0.346896 -0.053798 5.138987 7 H -0.005194 0.000114 0.006141 -0.044634 0.005020 0.374489 8 H 0.000908 -0.000209 0.000180 -0.036474 -0.002192 0.366561 9 C -0.001210 -0.000106 0.000190 -0.043475 -0.002109 0.303472 10 H 0.000085 0.000008 0.000016 -0.001575 0.003871 -0.041837 11 H 0.001706 -0.000053 0.000073 0.000624 -0.000237 -0.046725 12 C -0.000071 0.000002 -0.000004 0.004871 0.000057 -0.043475 13 H 0.000001 0.000000 -0.000001 0.000057 0.000004 -0.002109 14 C 0.000000 0.000000 0.000000 -0.000071 0.000001 -0.001210 15 H 0.000000 0.000000 0.000000 -0.000004 -0.000001 0.000190 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000106 7 8 9 10 11 12 1 C -0.005194 0.000908 -0.001210 0.000085 0.001706 -0.000071 2 H 0.000114 -0.000209 -0.000106 0.000008 -0.000053 0.000002 3 H 0.006141 0.000180 0.000190 0.000016 0.000073 -0.000004 4 C -0.044634 -0.036474 -0.043475 -0.001575 0.000624 0.004871 5 H 0.005020 -0.002192 -0.002109 0.003871 -0.000237 0.000057 6 C 0.374489 0.366561 0.303472 -0.041837 -0.046725 -0.043475 7 H 0.608925 -0.036633 -0.041837 0.005282 -0.004794 -0.001575 8 H -0.036633 0.607071 -0.046725 -0.004794 0.006209 0.000624 9 C -0.041837 -0.046725 5.138987 0.374489 0.366561 0.346896 10 H 0.005282 -0.004794 0.374489 0.608925 -0.036633 -0.044634 11 H -0.004794 0.006209 0.366561 -0.036633 0.607071 -0.036474 12 C -0.001575 0.000624 0.346896 -0.044634 -0.036474 4.860373 13 H 0.003871 -0.000237 -0.053798 0.005020 -0.002192 0.370686 14 C 0.000085 0.001706 -0.038282 -0.005194 0.000908 0.648110 15 H 0.000016 0.000073 -0.011351 0.006141 0.000180 -0.040211 16 H 0.000008 -0.000053 0.004762 0.000114 -0.000209 -0.026331 13 14 15 16 1 C 0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000001 0.000000 0.000000 0.000000 4 C 0.000057 -0.000071 -0.000004 0.000002 5 H 0.000004 0.000001 -0.000001 0.000000 6 C -0.002109 -0.001210 0.000190 -0.000106 7 H 0.003871 0.000085 0.000016 0.000008 8 H -0.000237 0.001706 0.000073 -0.000053 9 C -0.053798 -0.038282 -0.011351 0.004762 10 H 0.005020 -0.005194 0.006141 0.000114 11 H -0.002192 0.000908 0.000180 -0.000209 12 C 0.370686 0.648110 -0.040211 -0.026331 13 H 0.608991 -0.045484 0.005560 -0.007385 14 C -0.045484 4.999551 0.374892 0.365965 15 H 0.005560 0.374892 0.585059 -0.041577 16 H -0.007385 0.365965 -0.041577 0.581278 Mulliken atomic charges: 1 1 C -0.300977 2 H 0.123533 3 H 0.121035 4 C -0.038844 5 H 0.117015 6 C -0.296463 7 H 0.130716 8 H 0.143985 9 C -0.296463 10 H 0.130716 11 H 0.143985 12 C -0.038844 13 H 0.117015 14 C -0.300977 15 H 0.121035 16 H 0.123533 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056409 2 H 0.000000 3 H 0.000000 4 C 0.078171 5 H 0.000000 6 C -0.021762 7 H 0.000000 8 H 0.000000 9 C -0.021762 10 H 0.000000 11 H 0.000000 12 C 0.078171 13 H 0.000000 14 C -0.056409 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 930.8075 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= -36.4948 YY= -41.2384 ZZ= -37.5995 XY= -0.2721 XZ= -0.9362 YZ= -0.3037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9494 YY= -2.7941 ZZ= 0.8447 XY= -0.2721 XZ= -0.9362 YZ= -0.3037 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= -285.3886 YYYY= -171.9369 ZZZZ= -767.7797 XXXY= -58.2229 XXXZ= -179.0841 YYYX= -71.9769 YYYZ= -134.4412 ZZZX= -176.2478 ZZZY= -110.9842 XXYY= -81.9068 XXZZ= -180.2938 YYZZ= -182.0748 XXYZ= -36.9707 YYXZ= -70.5935 ZZXY= -20.0377 N-N= 2.110070214718D+02 E-N=-9.647537933231D+02 KE= 2.331490216945D+02 Symmetry AG KE= 1.181510312140D+02 Symmetry AU KE= 1.149979904806D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.08595397 B2=1.08777758 B3=1.33822963 B4=1.09169331 B5=1.50709977 B6=1.09862485 B7=1.10030689 B8=1.55508511 B9=1.09862485 B10=1.10030689 B11=1.50709977 B12=1.09169331 B13=1.33822963 B14=1.08777758 B15=1.08595397 A1=116.29389269 A2=121.99331484 A3=119.19405338 A4=125.22883387 A5=109.86407736 A6=109.91587022 A7=112.66039473 A8=109.44768403 A9=108.07919936 A10=112.66039473 A11=115.57374714 A12=125.22883387 A13=121.71239298 A14=121.99331484 D1=-179.77368885 D2=-0.29820841 D3=-179.59974165 D4=-3.86466715 D5=-120.96381325 D6=118.44255151 D7=57.45864106 D8=-58.35880202 D9=180. D10=60.88148296 D11=-118.44255151 D12=-0.63876339 D13=179.59974165 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|C6H10|PCUSER|15-Feb-2012|0||# OPT B3LYP /6-31G GEOM=CONNECTIVITY||anti2dft||0,1|C,1.5463292163,0.6955959831,2. 4962314715|H,1.5389188109,0.7021136861,3.5821405953|H,2.5243883641,0.7 218851829,2.0208692458|C,0.416609805,0.6618607615,1.7796740604|H,-0.54 30431376,0.6352148589,2.2994341192|C,0.3420537999,0.6420231797,0.27455 02865|H,1.35143325,0.7289611068,-0.1503867382|H,-0.2276387984,1.512405 62,-0.0840023617|C,-0.3420537999,-0.6420231797,-0.2745502865|H,-1.3514 3325,-0.7289611068,0.1503867382|H,0.2276387984,-1.51240562,0.084002361 7|C,-0.416609805,-0.6618607615,-1.7796740604|H,0.5430431376,-0.6352148 589,-2.2994341192|C,-1.5463292163,-0.6955959831,-2.4962314715|H,-2.524 3883641,-0.7218851829,-2.0208692458|H,-1.5389188109,-0.7021136861,-3.5 821405953||Version=IA32W-G03RevC.01|State=1-AG|HF=-234.5597045|RMSD=3. 831e-009|RMSF=6.675e-005|Dipole=0.,0.,0.|PG=CI [X(C6H10)]||@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 2 minutes 14.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 15 16:46:56 2012.