Entering Link 1 = C:\G03W\l1.exe PID= 3800. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 16-Mar-2011 ****************************************** %mem=250MB %chk=D:\CHEMISTRY 2010 2011\Computational Lab Mod 3\Cope Arrangement\Anti1_OPT2. chk ----------------------------------- # 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(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=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; ---------- Anti1_OPT2 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.07055 -0.59262 -0.55967 H -1.5358 -1.47863 -0.83158 H -3.14029 -0.59904 -0.53724 C -1.39294 0.53768 -0.2437 H -1.92769 1.42369 0.02822 C 0.14669 0.54693 -0.27599 H 0.49215 -0.14742 -1.01317 H 0.52527 0.26532 0.68436 C 0.64424 1.96082 -0.62948 H 0.29878 2.65517 0.1077 H 0.26566 2.24242 -1.58983 C 2.18387 1.97006 -0.66177 H 2.71862 1.08406 -0.93368 C 2.86147 3.10037 -0.34579 H 2.32673 3.98638 -0.07388 H 3.93122 3.10679 -0.36823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 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) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0001 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 -2.070545 -0.592621 -0.559672 2 1 0 -1.535800 -1.478630 -0.831584 3 1 0 -3.140291 -0.599045 -0.537238 4 6 0 -1.392945 0.537682 -0.243697 5 1 0 -1.927690 1.423690 0.028217 6 6 0 0.146689 0.546927 -0.275987 7 1 0 0.492149 -0.147424 -1.013167 8 1 0 0.525273 0.265323 0.684363 9 6 0 0.644240 1.960818 -0.629477 10 1 0 0.298780 2.655169 0.107703 11 1 0 0.265657 2.242422 -1.589828 12 6 0 2.183874 1.970064 -0.661767 13 1 0 2.718619 1.084055 -0.933681 14 6 0 2.861475 3.100366 -0.345792 15 1 0 2.326730 3.986375 -0.073880 16 1 0 3.931220 3.106790 -0.368226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432625 3.691218 2.148263 3.067328 8 H 3.003658 3.096367 3.959267 2.148263 2.790944 9 C 3.727598 4.077159 4.569910 2.514809 2.708485 10 H 4.075197 4.619117 4.778395 2.732978 2.545589 11 H 3.815302 4.203143 4.558767 2.732978 2.845902 12 C 4.967682 5.075264 5.912914 3.875582 4.204707 13 H 5.087949 4.967682 6.108749 4.204707 4.756972 14 C 6.165121 6.367042 7.052906 4.967682 5.087949 15 H 6.367042 6.734949 7.150461 5.075264 4.967682 16 H 7.052906 7.150461 7.985489 5.912914 6.108749 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.545589 2.845902 2.272510 3.067328 14 C 3.727598 4.075197 3.815302 2.509019 2.640315 15 H 4.077159 4.619117 4.203143 2.691159 2.432625 16 H 4.569910 4.778395 4.558767 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096367 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.466010 -1.846494 -0.106940 2 1 0 -1.931265 -2.732503 -0.378852 3 1 0 -3.535755 -1.852917 -0.084506 4 6 0 -1.788409 -0.716191 0.209035 5 1 0 -2.323154 0.169817 0.480949 6 6 0 -0.248776 -0.706945 0.176745 7 1 0 0.096685 -1.401296 -0.560435 8 1 0 0.129808 -0.988550 1.137095 9 6 0 0.248776 0.706945 -0.176745 10 1 0 -0.096685 1.401296 0.560435 11 1 0 -0.129808 0.988550 -1.137095 12 6 0 1.788409 0.716191 -0.209035 13 1 0 2.323154 -0.169817 -0.480949 14 6 0 2.466010 1.846494 0.106940 15 1 0 1.931265 2.732503 0.378852 16 1 0 3.535755 1.852917 0.084506 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753038 1.3077883 1.2564107 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 210.9458799415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (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= 5709135. 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) = -234.547699218 A.U. after 13 cycles Convg = 0.2179D-08 -V/T = 2.0052 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18335 -10.18335 -10.17590 -10.17577 -10.16764 Alpha occ. eigenvalues -- -10.16764 -0.81012 -0.76709 -0.71229 -0.62571 Alpha occ. eigenvalues -- -0.56938 -0.55063 -0.47175 -0.46425 -0.44507 Alpha occ. eigenvalues -- -0.41303 -0.39952 -0.37626 -0.35800 -0.34960 Alpha occ. eigenvalues -- -0.32033 -0.25036 -0.24737 Alpha virt. eigenvalues -- 0.01277 0.02468 0.11891 0.11962 0.12548 Alpha virt. eigenvalues -- 0.14381 0.15245 0.16335 0.18393 0.20360 Alpha virt. eigenvalues -- 0.20684 0.21285 0.25723 0.27878 0.31093 Alpha virt. eigenvalues -- 0.35045 0.35208 0.51347 0.54894 0.56335 Alpha virt. eigenvalues -- 0.56459 0.58345 0.60367 0.61910 0.63901 Alpha virt. eigenvalues -- 0.67197 0.68623 0.69572 0.70436 0.71410 Alpha virt. eigenvalues -- 0.76975 0.79501 0.82801 0.87569 0.88456 Alpha virt. eigenvalues -- 0.92842 0.93833 0.96345 0.97033 0.97807 Alpha virt. eigenvalues -- 0.99085 1.00548 1.03418 1.04466 1.15630 Alpha virt. eigenvalues -- 1.17618 1.23989 1.31020 1.32127 1.34336 Alpha virt. eigenvalues -- 1.66858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022728 0.378142 0.366410 0.625719 -0.047578 -0.039615 2 H 0.378142 0.583629 -0.039752 -0.041042 0.005611 -0.012373 3 H 0.366410 -0.039752 0.583942 -0.028212 -0.006857 0.004954 4 C 0.625719 -0.041042 -0.028212 4.896707 0.376097 0.339813 5 H -0.047578 0.005611 -0.006857 0.376097 0.601440 -0.052077 6 C -0.039615 -0.012373 0.004954 0.339813 -0.052077 5.118402 7 H -0.005698 0.004584 0.000153 -0.041636 0.004105 0.383627 8 H -0.003553 0.000689 -0.000198 -0.039607 0.001408 0.376990 9 C 0.002541 0.000303 -0.000181 -0.040131 -0.002965 0.307483 10 H 0.000189 0.000006 0.000009 -0.002218 0.003533 -0.042859 11 H 0.000478 0.000018 -0.000022 0.000206 0.000136 -0.044877 12 C -0.000187 0.000001 0.000002 0.004792 0.000249 -0.040131 13 H -0.000007 0.000000 0.000000 0.000249 0.000010 -0.002965 14 C 0.000003 0.000000 0.000000 -0.000187 -0.000007 0.002541 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000303 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000181 7 8 9 10 11 12 1 C -0.005698 -0.003553 0.002541 0.000189 0.000478 -0.000187 2 H 0.004584 0.000689 0.000303 0.000006 0.000018 0.000001 3 H 0.000153 -0.000198 -0.000181 0.000009 -0.000022 0.000002 4 C -0.041636 -0.039607 -0.040131 -0.002218 0.000206 0.004792 5 H 0.004105 0.001408 -0.002965 0.003533 0.000136 0.000249 6 C 0.383627 0.376990 0.307483 -0.042859 -0.044877 -0.040131 7 H 0.592366 -0.035983 -0.042859 0.005405 -0.005612 -0.002218 8 H -0.035983 0.591449 -0.044877 -0.005612 0.006182 0.000206 9 C -0.042859 -0.044877 5.118402 0.383627 0.376990 0.339813 10 H 0.005405 -0.005612 0.383627 0.592366 -0.035983 -0.041636 11 H -0.005612 0.006182 0.376990 -0.035983 0.591449 -0.039607 12 C -0.002218 0.000206 0.339813 -0.041636 -0.039607 4.896707 13 H 0.003533 0.000136 -0.052077 0.004105 0.001408 0.376097 14 C 0.000189 0.000478 -0.039615 -0.005698 -0.003553 0.625719 15 H 0.000006 0.000018 -0.012373 0.004584 0.000689 -0.041042 16 H 0.000009 -0.000022 0.004954 0.000153 -0.000198 -0.028212 13 14 15 16 1 C -0.000007 0.000003 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000249 -0.000187 0.000001 0.000002 5 H 0.000010 -0.000007 0.000000 0.000000 6 C -0.002965 0.002541 0.000303 -0.000181 7 H 0.003533 0.000189 0.000006 0.000009 8 H 0.000136 0.000478 0.000018 -0.000022 9 C -0.052077 -0.039615 -0.012373 0.004954 10 H 0.004105 -0.005698 0.004584 0.000153 11 H 0.001408 -0.003553 0.000689 -0.000198 12 C 0.376097 0.625719 -0.041042 -0.028212 13 H 0.601440 -0.047578 0.005611 -0.006857 14 C -0.047578 5.022728 0.378142 0.366410 15 H 0.005611 0.378142 0.583629 -0.039752 16 H -0.006857 0.366410 -0.039752 0.583942 Mulliken atomic charges: 1 1 C -0.299571 2 H 0.120185 3 H 0.119751 4 C -0.050551 5 H 0.116895 6 C -0.299036 7 H 0.140029 8 H 0.152298 9 C -0.299036 10 H 0.140029 11 H 0.152298 12 C -0.050551 13 H 0.116895 14 C -0.299571 15 H 0.120185 16 H 0.119751 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.059635 2 H 0.000000 3 H 0.000000 4 C 0.066344 5 H 0.000000 6 C -0.006709 7 H 0.000000 8 H 0.000000 9 C -0.006709 10 H 0.000000 11 H 0.000000 12 C 0.066344 13 H 0.000000 14 C -0.059635 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 947.2660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8381 YY= -37.2727 ZZ= -40.3279 XY= -1.6572 XZ= -0.3782 YZ= 1.3787 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6415 YY= 1.2069 ZZ= -1.8484 XY= -1.6572 XZ= -0.3782 YZ= 1.3787 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= -757.3197 YYYY= -421.7465 ZZZZ= -64.1587 XXXY= -228.8209 XXXZ= 0.5630 YYYX= -232.9238 YYYZ= 8.9258 ZZZX= 4.6764 ZZZY= -2.4061 XXYY= -206.6303 XXZZ= -161.4757 YYZZ= -88.6638 XXYZ= 4.8924 YYXZ= 8.1657 ZZXY= -89.0406 N-N= 2.109458799415D+02 E-N=-9.648267557454D+02 KE= 2.333336334580D+02 Symmetry AG KE= 1.183007213425D+02 Symmetry AU KE= 1.150329121154D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009555682 0.033092790 0.008660543 2 1 0.001724620 -0.011663825 -0.003904734 3 1 -0.011494059 -0.005415743 -0.000944738 4 6 0.011474650 -0.043760016 -0.011125479 5 1 -0.003116052 0.012495047 0.004726350 6 6 -0.037249410 0.031412926 -0.003613630 7 1 0.005835532 -0.013972532 -0.009798758 8 1 0.009039091 -0.005834916 0.016755573 9 6 0.037249410 -0.031412926 0.003613630 10 1 -0.005835532 0.013972532 0.009798758 11 1 -0.009039091 0.005834916 -0.016755573 12 6 -0.011474650 0.043760016 0.011125479 13 1 0.003116052 -0.012495047 -0.004726350 14 6 -0.009555682 -0.033092790 -0.008660543 15 1 -0.001724620 0.011663825 0.003904734 16 1 0.011494059 0.005415743 0.000944738 ------------------------------------------------------------------- Cartesian Forces: Max 0.043760016 RMS 0.017133980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019772145 RMS 0.007945981 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.45790485D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04924491 RMS(Int)= 0.00116671 Iteration 2 RMS(Cart)= 0.00143130 RMS(Int)= 0.00016174 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00016174 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01152 0.00000 0.02977 0.02977 2.05177 R2 2.02201 0.01150 0.00000 0.02973 0.02973 2.05174 R3 2.56096 -0.01413 0.00000 -0.02552 -0.02552 2.53544 R4 2.02201 0.01310 0.00000 0.03387 0.03387 2.05588 R5 2.91018 -0.00811 0.00000 -0.02706 -0.02706 2.88312 R6 2.02201 0.01770 0.00000 0.04576 0.04576 2.06776 R7 2.02201 0.01977 0.00000 0.05111 0.05111 2.07311 R8 2.91018 0.00812 0.00000 0.02709 0.02709 2.93727 R9 2.02201 0.01770 0.00000 0.04576 0.04576 2.06776 R10 2.02201 0.01977 0.00000 0.05111 0.05111 2.07311 R11 2.91018 -0.00811 0.00000 -0.02706 -0.02706 2.88312 R12 2.02201 0.01310 0.00000 0.03387 0.03387 2.05588 R13 2.56096 -0.01413 0.00000 -0.02552 -0.02552 2.53544 R14 2.02201 0.01152 0.00000 0.02977 0.02977 2.05177 R15 2.02201 0.01150 0.00000 0.02973 0.02973 2.05174 A1 2.09440 -0.00681 0.00000 -0.03903 -0.03903 2.05537 A2 2.09440 0.00257 0.00000 0.01472 0.01472 2.10912 A3 2.09440 0.00424 0.00000 0.02431 0.02431 2.11870 A4 2.09440 -0.00394 0.00000 -0.01097 -0.01097 2.08342 A5 2.09440 0.01585 0.00000 0.06756 0.06756 2.16195 A6 2.09440 -0.01191 0.00000 -0.05659 -0.05659 2.03780 A7 1.91063 -0.00447 0.00000 -0.01783 -0.01830 1.89233 A8 1.91063 -0.00239 0.00000 -0.00137 -0.00161 1.90903 A9 1.91063 0.01218 0.00000 0.06029 0.05995 1.97059 A10 1.91063 0.00012 0.00000 -0.02700 -0.02727 1.88336 A11 1.91063 -0.00165 0.00000 0.00008 -0.00005 1.91058 A12 1.91063 -0.00379 0.00000 -0.01416 -0.01456 1.89608 A13 1.91063 -0.00165 0.00000 0.00008 -0.00005 1.91058 A14 1.91063 -0.00379 0.00000 -0.01416 -0.01456 1.89608 A15 1.91063 0.01218 0.00000 0.06029 0.05995 1.97059 A16 1.91063 0.00012 0.00000 -0.02700 -0.02727 1.88336 A17 1.91063 -0.00447 0.00000 -0.01783 -0.01830 1.89233 A18 1.91063 -0.00239 0.00000 -0.00137 -0.00161 1.90903 A19 2.09440 -0.01191 0.00000 -0.05659 -0.05659 2.03780 A20 2.09440 0.01585 0.00000 0.06756 0.06756 2.16195 A21 2.09440 -0.00394 0.00000 -0.01097 -0.01097 2.08342 A22 2.09440 0.00257 0.00000 0.01472 0.01472 2.10912 A23 2.09440 0.00424 0.00000 0.02431 0.02431 2.11870 A24 2.09440 -0.00681 0.00000 -0.03903 -0.03903 2.05537 D1 -3.14159 -0.00034 0.00000 -0.00767 -0.00765 3.13394 D2 0.00000 -0.00041 0.00000 -0.01053 -0.01055 -0.01055 D3 0.00000 -0.00028 0.00000 -0.00622 -0.00620 -0.00620 D4 -3.14159 -0.00035 0.00000 -0.00908 -0.00910 3.13249 D5 0.52360 -0.00294 0.00000 -0.06478 -0.06464 0.45895 D6 -1.57080 0.00112 0.00000 -0.01994 -0.01988 -1.59067 D7 2.61799 -0.00024 0.00000 -0.03868 -0.03892 2.57907 D8 -2.61799 -0.00301 0.00000 -0.06763 -0.06747 -2.68547 D9 1.57080 0.00105 0.00000 -0.02280 -0.02271 1.54809 D10 -0.52360 -0.00031 0.00000 -0.04154 -0.04175 -0.56535 D11 1.04720 -0.00097 0.00000 -0.01513 -0.01537 1.03182 D12 -1.04720 0.00222 0.00000 0.02656 0.02638 -1.02082 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 1.04720 0.00319 0.00000 0.04169 0.04175 1.08895 D16 -1.04720 0.00097 0.00000 0.01513 0.01537 -1.03182 D17 -1.04720 -0.00319 0.00000 -0.04169 -0.04175 -1.08895 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.04720 -0.00222 0.00000 -0.02656 -0.02638 1.02082 D20 0.52360 0.00031 0.00000 0.04154 0.04175 0.56535 D21 -2.61799 0.00024 0.00000 0.03868 0.03892 -2.57907 D22 2.61799 0.00301 0.00000 0.06763 0.06747 2.68547 D23 -0.52360 0.00294 0.00000 0.06478 0.06464 -0.45895 D24 -1.57080 -0.00105 0.00000 0.02280 0.02271 -1.54809 D25 1.57080 -0.00112 0.00000 0.01994 0.01988 1.59067 D26 0.00000 0.00041 0.00000 0.01053 0.01055 0.01055 D27 3.14159 0.00035 0.00000 0.00908 0.00910 -3.13249 D28 3.14159 0.00034 0.00000 0.00767 0.00765 -3.13394 D29 0.00000 0.00028 0.00000 0.00622 0.00620 0.00620 Item Value Threshold Converged? Maximum Force 0.019772 0.000450 NO RMS Force 0.007946 0.000300 NO Maximum Displacement 0.129652 0.001800 NO RMS Displacement 0.048533 0.001200 NO Predicted change in Energy=-7.880263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.104020 -0.611043 -0.566010 2 1 0 -1.604409 -1.524641 -0.873554 3 1 0 -3.189137 -0.615590 -0.529748 4 6 0 -1.398574 0.483978 -0.244407 5 1 0 -1.924039 1.388753 0.053661 6 6 0 0.125555 0.549821 -0.264452 7 1 0 0.494048 -0.186677 -0.984928 8 1 0 0.514689 0.278146 0.724625 9 6 0 0.665375 1.957924 -0.641012 10 1 0 0.296881 2.694422 0.079464 11 1 0 0.276241 2.229599 -1.630089 12 6 0 2.189504 2.023767 -0.661058 13 1 0 2.714969 1.118993 -0.959126 14 6 0 2.894949 3.118788 -0.339454 15 1 0 2.395338 4.032386 -0.031910 16 1 0 3.980067 3.123335 -0.375717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085751 0.000000 3 H 1.085733 1.859016 0.000000 4 C 1.341698 2.114886 2.120515 0.000000 5 H 2.101325 3.074045 2.440948 1.087922 0.000000 6 C 2.531708 2.768966 3.523599 1.525682 2.237373 7 H 2.665621 2.491199 3.735908 2.140133 3.067213 8 H 3.051889 3.208550 4.011302 2.154522 2.762432 9 C 3.778195 4.163442 4.636013 2.567041 2.740728 10 H 4.136068 4.724790 4.845580 2.804555 2.576418 11 H 3.855795 4.266557 4.616785 2.787887 2.895388 12 C 5.038413 5.199051 5.992765 3.926685 4.223186 13 H 5.135193 5.064893 6.168599 4.223186 4.755934 14 C 6.241206 6.487751 7.141281 5.038413 5.135193 15 H 6.487751 6.898325 7.282712 5.199051 5.064893 16 H 7.141281 7.282712 8.087075 5.992765 6.168599 6 7 8 9 10 6 C 0.000000 7 H 1.094214 0.000000 8 H 1.097044 1.771739 0.000000 9 C 1.554334 2.178748 2.170098 0.000000 10 H 2.178748 3.077749 2.510391 1.094214 0.000000 11 H 2.170098 2.510391 3.067525 1.097044 1.771739 12 C 2.567041 2.804555 2.787887 1.525682 2.140133 13 H 2.740728 2.576418 2.895388 2.237373 3.067213 14 C 3.778195 4.136068 3.855795 2.531708 2.665621 15 H 4.163442 4.724790 4.266557 2.768966 2.491199 16 H 4.636013 4.845580 4.616785 3.523599 3.735908 11 12 13 14 15 11 H 0.000000 12 C 2.154522 0.000000 13 H 2.762432 1.087922 0.000000 14 C 3.051889 1.341698 2.101325 0.000000 15 H 3.208550 2.114886 3.074045 1.085751 0.000000 16 H 4.011302 2.120515 2.440948 1.085733 1.859016 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.499484 -1.864916 -0.113278 2 1 0 -1.999874 -2.778514 -0.420822 3 1 0 -3.584602 -1.869463 -0.077016 4 6 0 -1.794039 -0.769895 0.208326 5 1 0 -2.319504 0.134880 0.506394 6 6 0 -0.269910 -0.704051 0.188280 7 1 0 0.098583 -1.440550 -0.532196 8 1 0 0.119224 -0.975727 1.177357 9 6 0 0.269910 0.704051 -0.188280 10 1 0 -0.098583 1.440550 0.532196 11 1 0 -0.119224 0.975727 -1.177357 12 6 0 1.794039 0.769895 -0.208326 13 1 0 2.319504 -0.134880 -0.506394 14 6 0 2.499484 1.864916 0.113278 15 1 0 1.999874 2.778514 0.420822 16 1 0 3.584602 1.869463 0.077016 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0132630 1.2692841 1.2254398 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 209.4069837764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (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= 5709135. 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) = -234.556177037 A.U. after 11 cycles Convg = 0.6599D-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 0.002163949 0.007285716 0.001199618 2 1 -0.001597366 -0.001976682 -0.000831060 3 1 0.000128182 -0.001916914 -0.000220358 4 6 0.005339204 -0.005892598 -0.002519372 5 1 -0.000024773 0.001748809 0.001820570 6 6 -0.009276644 0.008496835 -0.001509815 7 1 0.002970869 -0.002556779 0.000469218 8 1 0.001881920 -0.000900477 0.001400160 9 6 0.009276644 -0.008496835 0.001509815 10 1 -0.002970869 0.002556779 -0.000469218 11 1 -0.001881920 0.000900477 -0.001400160 12 6 -0.005339204 0.005892598 0.002519372 13 1 0.000024773 -0.001748809 -0.001820570 14 6 -0.002163949 -0.007285716 -0.001199618 15 1 0.001597366 0.001976682 0.000831060 16 1 -0.000128182 0.001916914 0.000220358 ------------------------------------------------------------------- Cartesian Forces: Max 0.009276644 RMS 0.003699499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005976296 RMS 0.001852059 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.08D+00 RLast= 2.84D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00234 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02677 0.02681 0.02681 0.02682 0.03942 Eigenvalues --- 0.03943 0.05188 0.05306 0.09240 0.09278 Eigenvalues --- 0.12785 0.12843 0.14937 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16044 0.20623 0.21997 Eigenvalues --- 0.22000 0.23090 0.27543 0.28519 0.29234 Eigenvalues --- 0.36774 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38579 Eigenvalues --- 0.53269 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.67985821D-03. Quartic linear search produced a step of 0.22490. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.07102727 RMS(Int)= 0.00202291 Iteration 2 RMS(Cart)= 0.00261978 RMS(Int)= 0.00005227 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00005221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05177 0.00116 0.00669 -0.00038 0.00632 2.05809 R2 2.05174 -0.00013 0.00669 -0.00338 0.00331 2.05505 R3 2.53544 -0.00317 -0.00574 -0.00247 -0.00821 2.52723 R4 2.05588 0.00197 0.00762 0.00106 0.00868 2.06455 R5 2.88312 -0.00598 -0.00609 -0.01529 -0.02138 2.86174 R6 2.06776 0.00241 0.01029 0.00087 0.01116 2.07893 R7 2.07311 0.00215 0.01149 -0.00029 0.01121 2.08432 R8 2.93727 -0.00449 0.00609 -0.01641 -0.01032 2.92695 R9 2.06776 0.00241 0.01029 0.00087 0.01116 2.07893 R10 2.07311 0.00215 0.01149 -0.00029 0.01121 2.08432 R11 2.88312 -0.00598 -0.00609 -0.01529 -0.02138 2.86174 R12 2.05588 0.00197 0.00762 0.00106 0.00868 2.06455 R13 2.53544 -0.00317 -0.00574 -0.00247 -0.00821 2.52723 R14 2.05177 0.00116 0.00669 -0.00038 0.00632 2.05809 R15 2.05174 -0.00013 0.00669 -0.00338 0.00331 2.05505 A1 2.05537 -0.00293 -0.00878 -0.01160 -0.02038 2.03498 A2 2.10912 0.00198 0.00331 0.00907 0.01238 2.12149 A3 2.11870 0.00095 0.00547 0.00254 0.00801 2.12671 A4 2.08342 -0.00059 -0.00247 0.00033 -0.00216 2.08127 A5 2.16195 0.00327 0.01519 0.00575 0.02092 2.18288 A6 2.03780 -0.00269 -0.01273 -0.00611 -0.01885 2.01895 A7 1.89233 0.00159 -0.00412 0.01698 0.01272 1.90506 A8 1.90903 0.00058 -0.00036 0.00375 0.00335 1.91238 A9 1.97059 -0.00116 0.01348 -0.00737 0.00599 1.97658 A10 1.88336 -0.00131 -0.00613 -0.01378 -0.02000 1.86336 A11 1.91058 -0.00009 -0.00001 -0.00012 -0.00027 1.91031 A12 1.89608 0.00036 -0.00327 0.00006 -0.00333 1.89275 A13 1.91058 -0.00009 -0.00001 -0.00012 -0.00027 1.91031 A14 1.89608 0.00036 -0.00327 0.00006 -0.00333 1.89275 A15 1.97059 -0.00116 0.01348 -0.00737 0.00599 1.97658 A16 1.88336 -0.00131 -0.00613 -0.01378 -0.02000 1.86336 A17 1.89233 0.00159 -0.00412 0.01698 0.01272 1.90506 A18 1.90903 0.00058 -0.00036 0.00375 0.00335 1.91238 A19 2.03780 -0.00269 -0.01273 -0.00611 -0.01885 2.01895 A20 2.16195 0.00327 0.01519 0.00575 0.02092 2.18288 A21 2.08342 -0.00059 -0.00247 0.00033 -0.00216 2.08127 A22 2.10912 0.00198 0.00331 0.00907 0.01238 2.12149 A23 2.11870 0.00095 0.00547 0.00254 0.00801 2.12671 A24 2.05537 -0.00293 -0.00878 -0.01160 -0.02038 2.03498 D1 3.13394 -0.00011 -0.00172 0.00044 -0.00125 3.13269 D2 -0.01055 -0.00033 -0.00237 -0.01128 -0.01369 -0.02424 D3 -0.00620 -0.00022 -0.00139 -0.00279 -0.00415 -0.01035 D4 3.13249 -0.00043 -0.00205 -0.01451 -0.01659 3.11590 D5 0.45895 -0.00084 -0.01454 -0.11903 -0.13360 0.32535 D6 -1.59067 -0.00050 -0.00447 -0.11428 -0.11874 -1.70941 D7 2.57907 -0.00060 -0.00875 -0.11210 -0.12090 2.45818 D8 -2.68547 -0.00105 -0.01518 -0.13046 -0.14562 -2.83109 D9 1.54809 -0.00071 -0.00511 -0.12571 -0.13076 1.41733 D10 -0.56535 -0.00081 -0.00939 -0.12353 -0.13291 -0.69826 D11 1.03182 -0.00118 -0.00346 -0.01663 -0.02013 1.01170 D12 -1.02082 0.00023 0.00593 -0.00003 0.00584 -1.01498 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 1.08895 0.00141 0.00939 0.01660 0.02597 1.11492 D16 -1.03182 0.00118 0.00346 0.01663 0.02013 -1.01170 D17 -1.08895 -0.00141 -0.00939 -0.01660 -0.02597 -1.11492 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02082 -0.00023 -0.00593 0.00003 -0.00584 1.01498 D20 0.56535 0.00081 0.00939 0.12353 0.13291 0.69826 D21 -2.57907 0.00060 0.00875 0.11210 0.12090 -2.45818 D22 2.68547 0.00105 0.01518 0.13046 0.14562 2.83109 D23 -0.45895 0.00084 0.01454 0.11903 0.13360 -0.32535 D24 -1.54809 0.00071 0.00511 0.12571 0.13076 -1.41733 D25 1.59067 0.00050 0.00447 0.11428 0.11874 1.70941 D26 0.01055 0.00033 0.00237 0.01128 0.01369 0.02424 D27 -3.13249 0.00043 0.00205 0.01451 0.01659 -3.11590 D28 -3.13394 0.00011 0.00172 -0.00044 0.00125 -3.13269 D29 0.00620 0.00022 0.00139 0.00279 0.00415 0.01035 Item Value Threshold Converged? Maximum Force 0.005976 0.000450 NO RMS Force 0.001852 0.000300 NO Maximum Displacement 0.189058 0.001800 NO RMS Displacement 0.071130 0.001200 NO Predicted change in Energy=-1.627949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.093170 -0.590019 -0.591278 2 1 0 -1.612120 -1.491583 -0.967975 3 1 0 -3.179307 -0.603337 -0.538821 4 6 0 -1.381303 0.476669 -0.211882 5 1 0 -1.903211 1.364606 0.152494 6 6 0 0.130555 0.562981 -0.224161 7 1 0 0.531406 -0.219982 -0.884883 8 1 0 0.520631 0.356628 0.786686 9 6 0 0.660374 1.944764 -0.681303 10 1 0 0.259524 2.727727 -0.020581 11 1 0 0.270299 2.151117 -1.692150 12 6 0 2.172232 2.031076 -0.693582 13 1 0 2.694140 1.143139 -1.057959 14 6 0 2.884099 3.097764 -0.314187 15 1 0 2.403050 3.999328 0.062510 16 1 0 3.970237 3.111082 -0.366643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089094 0.000000 3 H 1.087485 1.851818 0.000000 4 C 1.337355 2.121077 2.122763 0.000000 5 H 2.099962 3.081882 2.445227 1.092515 0.000000 6 C 2.531627 2.794890 3.523421 1.514370 2.218260 7 H 2.666745 2.493708 3.746480 2.143994 3.084547 8 H 3.102721 3.323153 4.045744 2.151488 2.700597 9 C 3.743693 4.129757 4.610453 2.558145 2.757494 10 H 4.107103 4.712025 4.815612 2.792162 2.562318 11 H 3.783085 4.163795 4.562561 2.778985 2.957272 12 C 5.007421 5.177426 5.966830 3.908431 4.215361 13 H 5.112726 5.049133 6.149559 4.215361 4.759190 14 C 6.200784 6.457982 7.107285 5.007421 5.112726 15 H 6.457982 6.879941 7.260085 5.177426 5.049133 16 H 7.107285 7.260085 8.058693 5.966830 6.149559 6 7 8 9 10 6 C 0.000000 7 H 1.100121 0.000000 8 H 1.102975 1.768259 0.000000 9 C 1.548874 2.178119 2.167186 0.000000 10 H 2.178119 3.083817 2.518326 1.100121 0.000000 11 H 2.167186 2.518326 3.070421 1.102975 1.768259 12 C 2.558145 2.792162 2.778985 1.514370 2.143994 13 H 2.757494 2.562318 2.957272 2.218260 3.084547 14 C 3.743693 4.107103 3.783085 2.531627 2.666745 15 H 4.129757 4.712025 4.163795 2.794890 2.493708 16 H 4.610453 4.815612 4.562561 3.523421 3.746480 11 12 13 14 15 11 H 0.000000 12 C 2.151488 0.000000 13 H 2.700597 1.092515 0.000000 14 C 3.102721 1.337355 2.099962 0.000000 15 H 3.323153 2.121077 3.081882 1.089094 0.000000 16 H 4.045744 2.122763 2.445227 1.087485 1.851818 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.488634 -1.843892 -0.138546 2 1 0 -2.007585 -2.745455 -0.515243 3 1 0 -3.574772 -1.857209 -0.086089 4 6 0 -1.776768 -0.777203 0.240850 5 1 0 -2.298676 0.110733 0.605227 6 6 0 -0.264910 -0.690892 0.228571 7 1 0 0.135941 -1.473854 -0.432151 8 1 0 0.125166 -0.897244 1.239418 9 6 0 0.264910 0.690892 -0.228571 10 1 0 -0.135941 1.473854 0.432151 11 1 0 -0.125166 0.897244 -1.239418 12 6 0 1.776768 0.777203 -0.240850 13 1 0 2.298676 -0.110733 -0.605227 14 6 0 2.488634 1.843892 0.138546 15 1 0 2.007585 2.745455 0.515243 16 1 0 3.574772 1.857209 0.086089 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5739716 1.2808454 1.2423691 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 209.9027437230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (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= 5709135. 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) = -234.557973617 A.U. after 12 cycles Convg = 0.5216D-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 -0.000647808 -0.000369112 -0.001152786 2 1 -0.000975445 0.000456036 0.000258477 3 1 0.001147834 -0.000355412 -0.000323339 4 6 0.002298562 0.001689634 0.000852370 5 1 0.000355815 -0.000801519 0.000764282 6 6 -0.001309891 -0.000114498 -0.000466000 7 1 0.000605526 0.000039352 0.001601822 8 1 -0.000184070 0.000417880 -0.000937153 9 6 0.001309891 0.000114498 0.000466000 10 1 -0.000605526 -0.000039352 -0.001601822 11 1 0.000184070 -0.000417880 0.000937153 12 6 -0.002298562 -0.001689634 -0.000852370 13 1 -0.000355815 0.000801519 -0.000764282 14 6 0.000647808 0.000369112 0.001152786 15 1 0.000975445 -0.000456036 -0.000258477 16 1 -0.001147834 0.000355412 0.000323339 ------------------------------------------------------------------- Cartesian Forces: Max 0.002298562 RMS 0.000931940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002203398 RMS 0.000725483 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.10D+00 RLast= 4.63D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00157 0.00237 0.00237 0.01253 0.01279 Eigenvalues --- 0.02681 0.02681 0.02681 0.02730 0.03841 Eigenvalues --- 0.03860 0.05205 0.05288 0.09312 0.09404 Eigenvalues --- 0.12848 0.12902 0.15272 0.15999 0.16000 Eigenvalues --- 0.16000 0.16012 0.16044 0.20760 0.21959 Eigenvalues --- 0.22000 0.23100 0.27405 0.28519 0.30348 Eigenvalues --- 0.37120 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37301 0.39667 Eigenvalues --- 0.53930 0.546581000.000001000.000001000.00000 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=-1.18752162D-03. Quartic linear search produced a step of 0.84922. Iteration 1 RMS(Cart)= 0.10899297 RMS(Int)= 0.02176404 Iteration 2 RMS(Cart)= 0.02868466 RMS(Int)= 0.00029956 Iteration 3 RMS(Cart)= 0.00039730 RMS(Int)= 0.00003617 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05809 -0.00090 0.00536 -0.00539 -0.00003 2.05806 R2 2.05505 -0.00116 0.00281 -0.00413 -0.00132 2.05373 R3 2.52723 0.00081 -0.00697 0.00594 -0.00103 2.52621 R4 2.06455 -0.00057 0.00737 -0.00532 0.00205 2.06660 R5 2.86174 -0.00220 -0.01815 0.00122 -0.01694 2.84481 R6 2.07893 -0.00077 0.00948 -0.00677 0.00271 2.08164 R7 2.08432 -0.00100 0.00952 -0.00718 0.00234 2.08666 R8 2.92695 -0.00113 -0.00876 0.00505 -0.00371 2.92324 R9 2.07893 -0.00077 0.00948 -0.00677 0.00271 2.08164 R10 2.08432 -0.00100 0.00952 -0.00718 0.00234 2.08666 R11 2.86174 -0.00220 -0.01815 0.00122 -0.01694 2.84481 R12 2.06455 -0.00057 0.00737 -0.00532 0.00205 2.06660 R13 2.52723 0.00081 -0.00697 0.00594 -0.00103 2.52621 R14 2.05809 -0.00090 0.00536 -0.00539 -0.00003 2.05806 R15 2.05505 -0.00116 0.00281 -0.00413 -0.00132 2.05373 A1 2.03498 -0.00075 -0.01731 0.00393 -0.01338 2.02160 A2 2.12149 0.00059 0.01051 -0.00214 0.00836 2.12986 A3 2.12671 0.00016 0.00680 -0.00178 0.00501 2.13172 A4 2.08127 -0.00012 -0.00183 -0.00017 -0.00205 2.07922 A5 2.18288 0.00037 0.01777 -0.00569 0.01204 2.19491 A6 2.01895 -0.00025 -0.01601 0.00615 -0.00990 2.00905 A7 1.90506 0.00098 0.01081 0.00221 0.01296 1.91802 A8 1.91238 0.00028 0.00285 -0.00296 -0.00009 1.91229 A9 1.97658 -0.00133 0.00509 -0.00554 -0.00051 1.97607 A10 1.86336 -0.00059 -0.01698 0.00211 -0.01488 1.84848 A11 1.91031 0.00018 -0.00023 0.00268 0.00231 1.91262 A12 1.89275 0.00050 -0.00282 0.00193 -0.00092 1.89183 A13 1.91031 0.00018 -0.00023 0.00268 0.00231 1.91262 A14 1.89275 0.00050 -0.00282 0.00193 -0.00092 1.89183 A15 1.97658 -0.00133 0.00509 -0.00554 -0.00051 1.97607 A16 1.86336 -0.00059 -0.01698 0.00211 -0.01488 1.84848 A17 1.90506 0.00098 0.01081 0.00221 0.01296 1.91802 A18 1.91238 0.00028 0.00285 -0.00296 -0.00009 1.91229 A19 2.01895 -0.00025 -0.01601 0.00615 -0.00990 2.00905 A20 2.18288 0.00037 0.01777 -0.00569 0.01204 2.19491 A21 2.08127 -0.00012 -0.00183 -0.00017 -0.00205 2.07922 A22 2.12149 0.00059 0.01051 -0.00214 0.00836 2.12986 A23 2.12671 0.00016 0.00680 -0.00178 0.00501 2.13172 A24 2.03498 -0.00075 -0.01731 0.00393 -0.01338 2.02160 D1 3.13269 -0.00003 -0.00106 -0.00534 -0.00639 3.12630 D2 -0.02424 0.00007 -0.01163 0.01797 0.00633 -0.01791 D3 -0.01035 0.00005 -0.00353 0.00206 -0.00146 -0.01182 D4 3.11590 0.00015 -0.01409 0.02536 0.01126 3.12716 D5 0.32535 -0.00073 -0.11346 -0.15040 -0.26393 0.06142 D6 -1.70941 -0.00074 -0.10083 -0.15253 -0.25335 -1.96276 D7 2.45818 -0.00069 -0.10267 -0.14913 -0.25176 2.20641 D8 -2.83109 -0.00063 -0.12366 -0.12789 -0.25160 -3.08269 D9 1.41733 -0.00064 -0.11104 -0.13001 -0.24103 1.17631 D10 -0.69826 -0.00059 -0.11287 -0.12661 -0.23944 -0.93770 D11 1.01170 -0.00048 -0.01709 -0.00099 -0.01808 0.99362 D12 -1.01498 -0.00017 0.00496 -0.00605 -0.00110 -1.01608 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 1.11492 0.00032 0.02206 -0.00505 0.01697 1.13189 D16 -1.01170 0.00048 0.01709 0.00099 0.01808 -0.99362 D17 -1.11492 -0.00032 -0.02206 0.00505 -0.01697 -1.13189 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01498 0.00017 -0.00496 0.00605 0.00110 1.01608 D20 0.69826 0.00059 0.11287 0.12661 0.23944 0.93770 D21 -2.45818 0.00069 0.10267 0.14913 0.25176 -2.20641 D22 2.83109 0.00063 0.12366 0.12789 0.25160 3.08269 D23 -0.32535 0.00073 0.11346 0.15040 0.26393 -0.06142 D24 -1.41733 0.00064 0.11104 0.13001 0.24103 -1.17631 D25 1.70941 0.00074 0.10083 0.15253 0.25335 1.96276 D26 0.02424 -0.00007 0.01163 -0.01797 -0.00633 0.01791 D27 -3.11590 -0.00015 0.01409 -0.02536 -0.01126 -3.12716 D28 -3.13269 0.00003 0.00106 0.00534 0.00639 -3.12630 D29 0.01035 -0.00005 0.00353 -0.00206 0.00146 0.01182 Item Value Threshold Converged? Maximum Force 0.002203 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.364765 0.001800 NO RMS Displacement 0.136528 0.001200 NO Predicted change in Energy=-1.548174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.064921 -0.542674 -0.633497 2 1 0 -1.590725 -1.388951 -1.128520 3 1 0 -3.149859 -0.573597 -0.578187 4 6 0 -1.355784 0.472152 -0.129199 5 1 0 -1.881852 1.305130 0.345520 6 6 0 0.144916 0.590085 -0.144766 7 1 0 0.582016 -0.259507 -0.693001 8 1 0 0.532360 0.516351 0.886608 9 6 0 0.646013 1.917661 -0.760698 10 1 0 0.208914 2.767252 -0.212464 11 1 0 0.258569 1.991394 -1.792072 12 6 0 2.146713 2.035593 -0.776265 13 1 0 2.672781 1.202615 -1.250984 14 6 0 2.855851 3.050419 -0.271967 15 1 0 2.381655 3.896696 0.223056 16 1 0 3.940788 3.081342 -0.327278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089080 0.000000 3 H 1.086786 1.843520 0.000000 4 C 1.336811 2.125451 2.124591 0.000000 5 H 2.099135 3.084740 2.447589 1.093599 0.000000 6 C 2.530885 2.810125 3.521015 1.505407 2.204418 7 H 2.662705 2.487192 3.746828 2.146686 3.097944 8 H 3.190317 3.492622 4.110030 2.144506 2.596799 9 C 3.663140 4.008986 4.544042 2.548623 2.826484 10 H 4.037722 4.620809 4.751460 2.778974 2.611598 11 H 3.628003 3.909849 4.435096 2.771169 3.101879 12 C 4.940213 5.081341 5.907688 3.889798 4.245151 13 H 5.086565 4.990861 6.124599 4.245151 4.827423 14 C 6.103689 6.341429 7.021097 4.940213 5.086565 15 H 6.341429 6.748676 7.157035 5.081341 4.990861 16 H 7.021097 7.157035 7.981153 5.907688 6.124599 6 7 8 9 10 6 C 0.000000 7 H 1.101555 0.000000 8 H 1.104210 1.760564 0.000000 9 C 1.546910 2.179159 2.165687 0.000000 10 H 2.179159 3.087294 2.525693 1.101555 0.000000 11 H 2.165687 2.525693 3.070185 1.104210 1.760564 12 C 2.548623 2.778974 2.771169 1.505407 2.146686 13 H 2.826484 2.611598 3.101879 2.204418 3.097944 14 C 3.663140 4.037722 3.628003 2.530885 2.662705 15 H 4.008986 4.620809 3.909849 2.810125 2.487192 16 H 4.544042 4.751460 4.435096 3.521015 3.746828 11 12 13 14 15 11 H 0.000000 12 C 2.144506 0.000000 13 H 2.596799 1.093599 0.000000 14 C 3.190317 1.336811 2.099135 0.000000 15 H 3.492622 2.125451 3.084740 1.089080 0.000000 16 H 4.110030 2.124591 2.447589 1.086786 1.843520 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.460386 -1.796546 -0.180765 2 1 0 -1.986190 -2.642823 -0.675788 3 1 0 -3.545323 -1.827469 -0.125454 4 6 0 -1.751248 -0.781721 0.323533 5 1 0 -2.277316 0.051258 0.798252 6 6 0 -0.250549 -0.663788 0.307966 7 1 0 0.186551 -1.513379 -0.240269 8 1 0 0.136895 -0.737521 1.339340 9 6 0 0.250549 0.663788 -0.307966 10 1 0 -0.186551 1.513379 0.240269 11 1 0 -0.136895 0.737521 -1.339340 12 6 0 1.751248 0.781721 -0.323533 13 1 0 2.277316 -0.051258 -0.798252 14 6 0 2.460386 1.796546 0.180765 15 1 0 1.986190 2.642823 0.675788 16 1 0 3.545323 1.827469 0.125454 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1673128 1.3081182 1.2818642 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 210.6719348890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (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= 5709135. 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) = -234.559393972 A.U. after 12 cycles Convg = 0.4713D-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 -0.000883020 -0.001982529 -0.001992718 2 1 0.000299270 0.000645772 0.000894775 3 1 0.000495826 0.000616797 0.000067168 4 6 -0.001121646 0.002813113 0.001437225 5 1 0.000181767 -0.001215992 0.000045084 6 6 0.002963531 -0.004652049 0.001565539 7 1 -0.000911630 0.001156199 0.000351297 8 1 -0.000824689 0.001014142 -0.001448982 9 6 -0.002963531 0.004652049 -0.001565539 10 1 0.000911630 -0.001156199 -0.000351297 11 1 0.000824689 -0.001014142 0.001448982 12 6 0.001121646 -0.002813113 -0.001437225 13 1 -0.000181767 0.001215992 -0.000045084 14 6 0.000883020 0.001982529 0.001992718 15 1 -0.000299270 -0.000645772 -0.000894775 16 1 -0.000495826 -0.000616797 -0.000067168 ------------------------------------------------------------------- Cartesian Forces: Max 0.004652049 RMS 0.001611734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001709333 RMS 0.000694791 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 9.17D-01 RLast= 8.69D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00185 0.00237 0.00237 0.01257 0.01282 Eigenvalues --- 0.02681 0.02681 0.02700 0.02730 0.03814 Eigenvalues --- 0.03824 0.05277 0.05401 0.09327 0.09414 Eigenvalues --- 0.12867 0.12960 0.15794 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16062 0.21285 0.21925 Eigenvalues --- 0.22000 0.22905 0.27453 0.28519 0.31064 Eigenvalues --- 0.37204 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37346 0.38729 Eigenvalues --- 0.53930 0.545351000.000001000.000001000.00000 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=-2.82408740D-04. Quartic linear search produced a step of 0.21489. Iteration 1 RMS(Cart)= 0.04884868 RMS(Int)= 0.00083083 Iteration 2 RMS(Cart)= 0.00116570 RMS(Int)= 0.00000797 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05806 -0.00078 -0.00001 -0.00177 -0.00178 2.05628 R2 2.05373 -0.00051 -0.00028 -0.00097 -0.00125 2.05248 R3 2.52621 0.00098 -0.00022 0.00149 0.00127 2.52748 R4 2.06660 -0.00099 0.00044 -0.00267 -0.00223 2.06437 R5 2.84481 0.00096 -0.00364 0.00542 0.00178 2.84659 R6 2.08164 -0.00143 0.00058 -0.00394 -0.00336 2.07828 R7 2.08666 -0.00171 0.00050 -0.00475 -0.00425 2.08240 R8 2.92324 0.00169 -0.00080 0.00672 0.00592 2.92916 R9 2.08164 -0.00143 0.00058 -0.00394 -0.00336 2.07828 R10 2.08666 -0.00171 0.00050 -0.00475 -0.00425 2.08240 R11 2.84481 0.00096 -0.00364 0.00542 0.00178 2.84659 R12 2.06660 -0.00099 0.00044 -0.00267 -0.00223 2.06437 R13 2.52621 0.00098 -0.00022 0.00149 0.00127 2.52748 R14 2.05806 -0.00078 -0.00001 -0.00177 -0.00178 2.05628 R15 2.05373 -0.00051 -0.00028 -0.00097 -0.00125 2.05248 A1 2.02160 0.00086 -0.00288 0.00700 0.00410 2.02571 A2 2.12986 -0.00054 0.00180 -0.00444 -0.00266 2.12720 A3 2.13172 -0.00032 0.00108 -0.00252 -0.00147 2.13025 A4 2.07922 0.00028 -0.00044 0.00099 0.00055 2.07977 A5 2.19491 -0.00132 0.00259 -0.00741 -0.00483 2.19008 A6 2.00905 0.00104 -0.00213 0.00642 0.00429 2.01334 A7 1.91802 0.00011 0.00279 -0.00226 0.00051 1.91853 A8 1.91229 0.00030 -0.00002 0.00154 0.00151 1.91380 A9 1.97607 -0.00075 -0.00011 -0.00524 -0.00536 1.97071 A10 1.84848 0.00033 -0.00320 0.01007 0.00687 1.85535 A11 1.91262 0.00016 0.00050 -0.00060 -0.00012 1.91250 A12 1.89183 -0.00009 -0.00020 -0.00246 -0.00266 1.88917 A13 1.91262 0.00016 0.00050 -0.00060 -0.00012 1.91250 A14 1.89183 -0.00009 -0.00020 -0.00246 -0.00266 1.88917 A15 1.97607 -0.00075 -0.00011 -0.00524 -0.00536 1.97071 A16 1.84848 0.00033 -0.00320 0.01007 0.00687 1.85535 A17 1.91802 0.00011 0.00279 -0.00226 0.00051 1.91853 A18 1.91229 0.00030 -0.00002 0.00154 0.00151 1.91380 A19 2.00905 0.00104 -0.00213 0.00642 0.00429 2.01334 A20 2.19491 -0.00132 0.00259 -0.00741 -0.00483 2.19008 A21 2.07922 0.00028 -0.00044 0.00099 0.00055 2.07977 A22 2.12986 -0.00054 0.00180 -0.00444 -0.00266 2.12720 A23 2.13172 -0.00032 0.00108 -0.00252 -0.00147 2.13025 A24 2.02160 0.00086 -0.00288 0.00700 0.00410 2.02571 D1 3.12630 0.00041 -0.00137 0.01792 0.01655 -3.14034 D2 -0.01791 0.00046 0.00136 0.01784 0.01920 0.00129 D3 -0.01182 0.00015 -0.00031 0.00503 0.00472 -0.00710 D4 3.12716 0.00020 0.00242 0.00494 0.00737 3.13453 D5 0.06142 0.00004 -0.05672 -0.03203 -0.08875 -0.02732 D6 -1.96276 -0.00060 -0.05444 -0.04378 -0.09822 -2.06099 D7 2.20641 -0.00020 -0.05410 -0.03820 -0.09230 2.11411 D8 -3.08269 0.00009 -0.05407 -0.03212 -0.08619 3.11430 D9 1.17631 -0.00054 -0.05180 -0.04387 -0.09567 1.08064 D10 -0.93770 -0.00014 -0.05145 -0.03829 -0.08974 -1.02745 D11 0.99362 0.00026 -0.00389 0.00706 0.00318 0.99680 D12 -1.01608 -0.00017 -0.00024 -0.00323 -0.00346 -1.01954 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 1.13189 -0.00043 0.00365 -0.01029 -0.00664 1.12526 D16 -0.99362 -0.00026 0.00389 -0.00706 -0.00318 -0.99680 D17 -1.13189 0.00043 -0.00365 0.01029 0.00664 -1.12526 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01608 0.00017 0.00024 0.00323 0.00346 1.01954 D20 0.93770 0.00014 0.05145 0.03829 0.08974 1.02745 D21 -2.20641 0.00020 0.05410 0.03820 0.09230 -2.11411 D22 3.08269 -0.00009 0.05407 0.03212 0.08619 -3.11430 D23 -0.06142 -0.00004 0.05672 0.03203 0.08875 0.02732 D24 -1.17631 0.00054 0.05180 0.04387 0.09567 -1.08064 D25 1.96276 0.00060 0.05444 0.04378 0.09822 2.06099 D26 0.01791 -0.00046 -0.00136 -0.01784 -0.01920 -0.00129 D27 -3.12716 -0.00020 -0.00242 -0.00494 -0.00737 -3.13453 D28 -3.12630 -0.00041 0.00137 -0.01792 -0.01655 3.14034 D29 0.01182 -0.00015 0.00031 -0.00503 -0.00472 0.00710 Item Value Threshold Converged? Maximum Force 0.001709 0.000450 NO RMS Force 0.000695 0.000300 NO Maximum Displacement 0.135916 0.001800 NO RMS Displacement 0.048967 0.001200 NO Predicted change in Energy=-2.282909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052251 -0.520532 -0.650615 2 1 0 -1.569487 -1.343892 -1.173170 3 1 0 -3.136441 -0.558756 -0.598278 4 6 0 -1.349534 0.474212 -0.097865 5 1 0 -1.879927 1.278275 0.417443 6 6 0 0.151467 0.599719 -0.116270 7 1 0 0.593675 -0.266199 -0.630224 8 1 0 0.537895 0.577583 0.915477 9 6 0 0.639462 1.908026 -0.789194 10 1 0 0.197254 2.773944 -0.275240 11 1 0 0.253034 1.930162 -1.820941 12 6 0 2.140463 2.033533 -0.807599 13 1 0 2.670856 1.229470 -1.322908 14 6 0 2.843180 3.028277 -0.254849 15 1 0 2.360417 3.851637 0.267706 16 1 0 3.927370 3.066501 -0.307187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088138 0.000000 3 H 1.086125 1.844528 0.000000 4 C 1.337483 2.123714 2.123787 0.000000 5 H 2.099084 3.082561 2.446467 1.092418 0.000000 6 C 2.529202 2.802918 3.519195 1.506351 2.207227 7 H 2.658200 2.476991 3.741707 2.146550 3.098663 8 H 3.219838 3.534908 4.133214 2.144746 2.566100 9 C 3.628005 3.949919 4.514300 2.547520 2.863543 10 H 4.006839 4.569927 4.724909 2.777189 2.651701 11 H 3.562289 3.802712 4.379288 2.767129 3.159880 12 C 4.911898 5.030345 5.882983 3.887837 4.270208 13 H 5.081557 4.962371 6.119439 4.270208 4.872456 14 C 6.059367 6.279396 6.981448 4.911898 5.081557 15 H 6.279396 6.671866 7.100488 5.030345 4.962371 16 H 6.981448 7.100488 7.945102 5.882983 6.119439 6 7 8 9 10 6 C 0.000000 7 H 1.099778 0.000000 8 H 1.101961 1.761894 0.000000 9 C 1.550042 2.180509 2.164786 0.000000 10 H 2.180509 3.086363 2.521477 1.099778 0.000000 11 H 2.164786 2.521477 3.065713 1.101961 1.761894 12 C 2.547520 2.777189 2.767129 1.506351 2.146550 13 H 2.863543 2.651701 3.159880 2.207227 3.098663 14 C 3.628005 4.006839 3.562289 2.529202 2.658200 15 H 3.949919 4.569927 3.802712 2.802918 2.476991 16 H 4.514300 4.724909 4.379288 3.519195 3.741707 11 12 13 14 15 11 H 0.000000 12 C 2.144746 0.000000 13 H 2.566100 1.092418 0.000000 14 C 3.219838 1.337483 2.099084 0.000000 15 H 3.534908 2.123714 3.082561 1.088138 0.000000 16 H 4.133214 2.123787 2.446467 1.086125 1.844528 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.447715 -1.774405 -0.197883 2 1 0 -1.964952 -2.597764 -0.720438 3 1 0 -3.531905 -1.812629 -0.145545 4 6 0 -1.744998 -0.779660 0.354867 5 1 0 -2.275391 0.024403 0.870175 6 6 0 -0.243997 -0.654153 0.336462 7 1 0 0.198210 -1.520072 -0.177492 8 1 0 0.142430 -0.676289 1.368209 9 6 0 0.243997 0.654153 -0.336462 10 1 0 -0.198210 1.520072 0.177492 11 1 0 -0.142430 0.676289 -1.368209 12 6 0 1.744998 0.779660 -0.354867 13 1 0 2.275391 -0.024403 -0.870175 14 6 0 2.447715 1.774405 0.197883 15 1 0 1.964952 2.597764 0.720438 16 1 0 3.531905 1.812629 0.145545 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5413095 1.3208097 1.2988244 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 210.9166152724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (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) (AU) (AG) (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= 5709135. 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) = -234.559650241 A.U. after 11 cycles Convg = 0.1174D-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 -0.000376474 -0.001065975 -0.000552068 2 1 0.000231933 0.000291670 0.000144527 3 1 0.000047222 0.000342574 -0.000075660 4 6 -0.000506549 0.000975400 0.000939276 5 1 0.000068146 -0.000290969 -0.000256619 6 6 0.001106344 -0.002486830 0.001279337 7 1 -0.000474309 0.000540632 -0.000076773 8 1 -0.000300437 0.000440836 -0.000656451 9 6 -0.001106344 0.002486830 -0.001279337 10 1 0.000474309 -0.000540632 0.000076773 11 1 0.000300437 -0.000440836 0.000656451 12 6 0.000506549 -0.000975400 -0.000939276 13 1 -0.000068146 0.000290969 0.000256619 14 6 0.000376474 0.001065975 0.000552068 15 1 -0.000231933 -0.000291670 -0.000144527 16 1 -0.000047222 -0.000342574 0.000075660 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486830 RMS 0.000774515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001451859 RMS 0.000351161 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.12D+00 RLast= 3.21D-01 DXMaxT set to 9.64D-01 Eigenvalues --- 0.00202 0.00237 0.00237 0.01255 0.01308 Eigenvalues --- 0.02649 0.02681 0.02682 0.02835 0.03849 Eigenvalues --- 0.03871 0.05015 0.05298 0.09260 0.09279 Eigenvalues --- 0.12824 0.12854 0.14875 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16048 0.20218 0.21934 Eigenvalues --- 0.22000 0.22542 0.27458 0.28519 0.29737 Eigenvalues --- 0.36553 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37296 0.38177 Eigenvalues --- 0.53930 0.541041000.000001000.000001000.00000 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=-5.40643958D-05. Quartic linear search produced a step of 0.39512. Iteration 1 RMS(Cart)= 0.02190988 RMS(Int)= 0.00018206 Iteration 2 RMS(Cart)= 0.00029332 RMS(Int)= 0.00001506 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05628 -0.00019 -0.00070 -0.00010 -0.00081 2.05548 R2 2.05248 -0.00006 -0.00049 0.00006 -0.00043 2.05205 R3 2.52748 0.00057 0.00050 0.00086 0.00136 2.52884 R4 2.06437 -0.00037 -0.00088 -0.00066 -0.00154 2.06283 R5 2.84659 0.00051 0.00071 0.00168 0.00239 2.84898 R6 2.07828 -0.00058 -0.00133 -0.00116 -0.00249 2.07579 R7 2.08240 -0.00073 -0.00168 -0.00155 -0.00323 2.07918 R8 2.92916 0.00145 0.00234 0.00472 0.00706 2.93621 R9 2.07828 -0.00058 -0.00133 -0.00116 -0.00249 2.07579 R10 2.08240 -0.00073 -0.00168 -0.00155 -0.00323 2.07918 R11 2.84659 0.00051 0.00071 0.00168 0.00239 2.84898 R12 2.06437 -0.00037 -0.00088 -0.00066 -0.00154 2.06283 R13 2.52748 0.00057 0.00050 0.00086 0.00136 2.52884 R14 2.05628 -0.00019 -0.00070 -0.00010 -0.00081 2.05548 R15 2.05248 -0.00006 -0.00049 0.00006 -0.00043 2.05205 A1 2.02571 0.00042 0.00162 0.00222 0.00382 2.02953 A2 2.12720 -0.00031 -0.00105 -0.00168 -0.00275 2.12445 A3 2.13025 -0.00011 -0.00058 -0.00045 -0.00105 2.12921 A4 2.07977 0.00020 0.00022 0.00092 0.00109 2.08085 A5 2.19008 -0.00064 -0.00191 -0.00269 -0.00464 2.18544 A6 2.01334 0.00045 0.00169 0.00178 0.00343 2.01676 A7 1.91853 -0.00003 0.00020 -0.00165 -0.00146 1.91707 A8 1.91380 0.00021 0.00060 0.00233 0.00292 1.91671 A9 1.97071 -0.00027 -0.00212 -0.00198 -0.00411 1.96660 A10 1.85535 0.00022 0.00271 0.00409 0.00680 1.86215 A11 1.91250 0.00001 -0.00005 -0.00169 -0.00174 1.91076 A12 1.88917 -0.00011 -0.00105 -0.00071 -0.00176 1.88741 A13 1.91250 0.00001 -0.00005 -0.00169 -0.00174 1.91076 A14 1.88917 -0.00011 -0.00105 -0.00071 -0.00176 1.88741 A15 1.97071 -0.00027 -0.00212 -0.00198 -0.00411 1.96660 A16 1.85535 0.00022 0.00271 0.00409 0.00680 1.86215 A17 1.91853 -0.00003 0.00020 -0.00165 -0.00146 1.91707 A18 1.91380 0.00021 0.00060 0.00233 0.00292 1.91671 A19 2.01334 0.00045 0.00169 0.00178 0.00343 2.01676 A20 2.19008 -0.00064 -0.00191 -0.00269 -0.00464 2.18544 A21 2.07977 0.00020 0.00022 0.00092 0.00109 2.08085 A22 2.12720 -0.00031 -0.00105 -0.00168 -0.00275 2.12445 A23 2.13025 -0.00011 -0.00058 -0.00045 -0.00105 2.12921 A24 2.02571 0.00042 0.00162 0.00222 0.00382 2.02953 D1 -3.14034 -0.00010 0.00654 -0.01401 -0.00747 3.13538 D2 0.00129 0.00008 0.00759 0.00299 0.01057 0.01186 D3 -0.00710 0.00011 0.00186 -0.00079 0.00108 -0.00602 D4 3.13453 0.00029 0.00291 0.01622 0.01912 -3.12954 D5 -0.02732 0.00006 -0.03507 -0.00328 -0.03835 -0.06568 D6 -2.06099 -0.00032 -0.03881 -0.00864 -0.04746 -2.10845 D7 2.11411 -0.00013 -0.03647 -0.00806 -0.04453 2.06959 D8 3.11430 0.00023 -0.03406 0.01315 -0.02090 3.09340 D9 1.08064 -0.00014 -0.03780 0.00779 -0.03001 1.05063 D10 -1.02745 0.00004 -0.03546 0.00837 -0.02708 -1.05453 D11 0.99680 0.00021 0.00126 0.00474 0.00599 1.00278 D12 -1.01954 0.00000 -0.00137 0.00117 -0.00019 -1.01973 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 1.12526 -0.00021 -0.00262 -0.00356 -0.00618 1.11908 D16 -0.99680 -0.00021 -0.00126 -0.00474 -0.00599 -1.00278 D17 -1.12526 0.00021 0.00262 0.00356 0.00618 -1.11908 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.01954 0.00000 0.00137 -0.00117 0.00019 1.01973 D20 1.02745 -0.00004 0.03546 -0.00837 0.02708 1.05453 D21 -2.11411 0.00013 0.03647 0.00806 0.04453 -2.06959 D22 -3.11430 -0.00023 0.03406 -0.01315 0.02090 -3.09340 D23 0.02732 -0.00006 0.03507 0.00328 0.03835 0.06568 D24 -1.08064 0.00014 0.03780 -0.00779 0.03001 -1.05063 D25 2.06099 0.00032 0.03881 0.00864 0.04746 2.10845 D26 -0.00129 -0.00008 -0.00759 -0.00299 -0.01057 -0.01186 D27 -3.13453 -0.00029 -0.00291 -0.01622 -0.01912 3.12954 D28 3.14034 0.00010 -0.00654 0.01401 0.00747 -3.13538 D29 0.00710 -0.00011 -0.00186 0.00079 -0.00108 0.00602 Item Value Threshold Converged? Maximum Force 0.001452 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.051842 0.001800 NO RMS Displacement 0.021996 0.001200 NO Predicted change in Energy=-4.945869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.044310 -0.511395 -0.654373 2 1 0 -1.555365 -1.321651 -1.190595 3 1 0 -3.128849 -0.547303 -0.613647 4 6 0 -1.345366 0.473609 -0.078150 5 1 0 -1.878305 1.269860 0.444877 6 6 0 0.156488 0.603084 -0.102132 7 1 0 0.597747 -0.267612 -0.605912 8 1 0 0.547253 0.604744 0.926390 9 6 0 0.634441 1.904662 -0.803332 10 1 0 0.193183 2.775357 -0.299552 11 1 0 0.243677 1.903001 -1.831854 12 6 0 2.136296 2.034136 -0.827314 13 1 0 2.669234 1.237885 -1.350341 14 6 0 2.835240 3.019140 -0.251091 15 1 0 2.346294 3.829396 0.285130 16 1 0 3.919778 3.055048 -0.291818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087712 0.000000 3 H 1.085897 1.846168 0.000000 4 C 1.338203 2.122402 2.123636 0.000000 5 H 2.099709 3.081394 2.446716 1.091603 0.000000 6 C 2.527953 2.796390 3.518306 1.507616 2.210021 7 H 2.653723 2.467537 3.737085 2.145607 3.098195 8 H 3.234312 3.551566 4.148813 2.146696 2.560774 9 C 3.610433 3.918458 4.495605 2.548222 2.876611 10 H 3.991868 4.542780 4.708994 2.777445 2.666787 11 H 3.528548 3.747819 4.343035 2.764724 3.176032 12 C 4.897663 5.002163 5.867813 3.888247 4.280140 13 H 5.075613 4.942062 6.111250 4.280140 4.889165 14 C 6.036333 6.245201 6.958543 4.897663 5.075613 15 H 6.245201 6.628273 7.066859 5.002163 4.942062 16 H 6.958543 7.066859 7.922352 5.867813 6.111250 6 7 8 9 10 6 C 0.000000 7 H 1.098460 0.000000 8 H 1.100253 1.763946 0.000000 9 C 1.553778 2.181535 2.165485 0.000000 10 H 2.181535 3.084995 2.517908 1.098460 0.000000 11 H 2.165485 2.517908 3.063583 1.100253 1.763946 12 C 2.548222 2.777445 2.764724 1.507616 2.145607 13 H 2.876611 2.666787 3.176032 2.210021 3.098195 14 C 3.610433 3.991868 3.528548 2.527953 2.653723 15 H 3.918458 4.542780 3.747819 2.796390 2.467537 16 H 4.495605 4.708994 4.343035 3.518306 3.737085 11 12 13 14 15 11 H 0.000000 12 C 2.146696 0.000000 13 H 2.560774 1.091603 0.000000 14 C 3.234312 1.338203 2.099709 0.000000 15 H 3.551566 2.122402 3.081394 1.087712 0.000000 16 H 4.148813 2.123636 2.446716 1.085897 1.846168 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.439775 -1.765267 -0.201641 2 1 0 -1.950830 -2.575524 -0.737862 3 1 0 -3.524314 -1.801176 -0.160915 4 6 0 -1.740831 -0.780264 0.374582 5 1 0 -2.273769 0.015988 0.897609 6 6 0 -0.238976 -0.650789 0.350600 7 1 0 0.202282 -1.521485 -0.153180 8 1 0 0.151788 -0.649129 1.379122 9 6 0 0.238976 0.650789 -0.350600 10 1 0 -0.202282 1.521485 0.153180 11 1 0 -0.151788 0.649129 -1.379122 12 6 0 1.740831 0.780264 -0.374582 13 1 0 2.273769 -0.015988 -0.897609 14 6 0 2.439775 1.765267 0.201641 15 1 0 1.950830 2.575524 0.737862 16 1 0 3.524314 1.801176 0.160915 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2047475 1.3277653 1.3075668 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 211.0140106386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (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) 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= 5709135. 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) = -234.559692530 A.U. after 10 cycles Convg = 0.3681D-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 -0.000003741 0.000156473 -0.000141127 2 1 0.000049407 -0.000105582 0.000084639 3 1 -0.000057890 -0.000091710 0.000114923 4 6 0.000061615 0.000241216 -0.000511873 5 1 -0.000003260 -0.000053729 0.000182630 6 6 -0.000211808 -0.000553053 0.000499492 7 1 0.000010792 -0.000046437 -0.000064656 8 1 0.000122750 0.000059356 -0.000010669 9 6 0.000211808 0.000553053 -0.000499492 10 1 -0.000010792 0.000046437 0.000064656 11 1 -0.000122750 -0.000059356 0.000010669 12 6 -0.000061615 -0.000241216 0.000511873 13 1 0.000003260 0.000053729 -0.000182630 14 6 0.000003741 -0.000156473 0.000141127 15 1 -0.000049407 0.000105582 -0.000084639 16 1 0.000057890 0.000091710 -0.000114923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553053 RMS 0.000211715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000412054 RMS 0.000093036 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 8.55D-01 RLast= 1.31D-01 DXMaxT set to 9.64D-01 Eigenvalues --- 0.00203 0.00237 0.00237 0.01254 0.01480 Eigenvalues --- 0.02631 0.02681 0.02681 0.03007 0.03847 Eigenvalues --- 0.03913 0.04898 0.05316 0.09093 0.09204 Eigenvalues --- 0.12657 0.12789 0.14753 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16045 0.19927 0.21944 Eigenvalues --- 0.22000 0.22396 0.27553 0.28519 0.29117 Eigenvalues --- 0.36645 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37302 0.38379 Eigenvalues --- 0.53930 0.540451000.000001000.000001000.00000 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=-1.02935330D-05. Quartic linear search produced a step of -0.12601. Iteration 1 RMS(Cart)= 0.00232221 RMS(Int)= 0.00000663 Iteration 2 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05548 0.00006 0.00010 -0.00005 0.00005 2.05552 R2 2.05205 0.00007 0.00005 0.00006 0.00012 2.05217 R3 2.52884 0.00001 -0.00017 0.00036 0.00019 2.52903 R4 2.06283 0.00005 0.00019 -0.00024 -0.00004 2.06279 R5 2.84898 -0.00006 -0.00030 0.00044 0.00014 2.84912 R6 2.07579 0.00007 0.00031 -0.00038 -0.00007 2.07572 R7 2.07918 0.00003 0.00041 -0.00061 -0.00020 2.07898 R8 2.93621 0.00041 -0.00089 0.00281 0.00192 2.93813 R9 2.07579 0.00007 0.00031 -0.00038 -0.00007 2.07572 R10 2.07918 0.00003 0.00041 -0.00061 -0.00020 2.07898 R11 2.84898 -0.00006 -0.00030 0.00044 0.00014 2.84912 R12 2.06283 0.00005 0.00019 -0.00024 -0.00004 2.06279 R13 2.52884 0.00001 -0.00017 0.00036 0.00019 2.52903 R14 2.05548 0.00006 0.00010 -0.00005 0.00005 2.05552 R15 2.05205 0.00007 0.00005 0.00006 0.00012 2.05217 A1 2.02953 0.00000 -0.00048 0.00090 0.00041 2.02994 A2 2.12445 -0.00003 0.00035 -0.00082 -0.00048 2.12397 A3 2.12921 0.00003 0.00013 -0.00007 0.00006 2.12926 A4 2.08085 0.00002 -0.00014 0.00038 0.00023 2.08109 A5 2.18544 -0.00001 0.00058 -0.00103 -0.00045 2.18499 A6 2.01676 -0.00001 -0.00043 0.00075 0.00031 2.01708 A7 1.91707 0.00002 0.00018 -0.00057 -0.00039 1.91668 A8 1.91671 0.00016 -0.00037 0.00183 0.00146 1.91817 A9 1.96660 -0.00016 0.00052 -0.00152 -0.00100 1.96560 A10 1.86215 -0.00001 -0.00086 0.00169 0.00083 1.86299 A11 1.91076 0.00005 0.00022 -0.00046 -0.00024 1.91052 A12 1.88741 -0.00006 0.00022 -0.00079 -0.00056 1.88685 A13 1.91076 0.00005 0.00022 -0.00046 -0.00024 1.91052 A14 1.88741 -0.00006 0.00022 -0.00079 -0.00056 1.88685 A15 1.96660 -0.00016 0.00052 -0.00152 -0.00100 1.96560 A16 1.86215 -0.00001 -0.00086 0.00169 0.00083 1.86299 A17 1.91707 0.00002 0.00018 -0.00057 -0.00039 1.91668 A18 1.91671 0.00016 -0.00037 0.00183 0.00146 1.91817 A19 2.01676 -0.00001 -0.00043 0.00075 0.00031 2.01708 A20 2.18544 -0.00001 0.00058 -0.00103 -0.00045 2.18499 A21 2.08085 0.00002 -0.00014 0.00038 0.00023 2.08109 A22 2.12445 -0.00003 0.00035 -0.00082 -0.00048 2.12397 A23 2.12921 0.00003 0.00013 -0.00007 0.00006 2.12926 A24 2.02953 0.00000 -0.00048 0.00090 0.00041 2.02994 D1 3.13538 0.00019 0.00094 0.00721 0.00815 -3.13966 D2 0.01186 0.00004 -0.00133 0.00043 -0.00090 0.01096 D3 -0.00602 -0.00005 -0.00014 0.00135 0.00122 -0.00480 D4 -3.12954 -0.00020 -0.00241 -0.00542 -0.00783 -3.13737 D5 -0.06568 0.00012 0.00483 0.00100 0.00583 -0.05985 D6 -2.10845 0.00003 0.00598 -0.00180 0.00419 -2.10426 D7 2.06959 0.00009 0.00561 -0.00106 0.00455 2.07414 D8 3.09340 -0.00003 0.00263 -0.00555 -0.00292 3.09048 D9 1.05063 -0.00012 0.00378 -0.00835 -0.00457 1.04606 D10 -1.05453 -0.00005 0.00341 -0.00761 -0.00420 -1.05872 D11 1.00278 0.00005 -0.00075 0.00211 0.00135 1.00414 D12 -1.01973 0.00006 0.00002 0.00078 0.00080 -1.01892 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 1.11908 0.00001 0.00078 -0.00133 -0.00055 1.11853 D16 -1.00278 -0.00005 0.00075 -0.00211 -0.00135 -1.00414 D17 -1.11908 -0.00001 -0.00078 0.00133 0.00055 -1.11853 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01973 -0.00006 -0.00002 -0.00078 -0.00080 1.01892 D20 1.05453 0.00005 -0.00341 0.00761 0.00420 1.05872 D21 -2.06959 -0.00009 -0.00561 0.00106 -0.00455 -2.07414 D22 -3.09340 0.00003 -0.00263 0.00555 0.00292 -3.09048 D23 0.06568 -0.00012 -0.00483 -0.00100 -0.00583 0.05985 D24 -1.05063 0.00012 -0.00378 0.00835 0.00457 -1.04606 D25 2.10845 -0.00003 -0.00598 0.00180 -0.00419 2.10426 D26 -0.01186 -0.00004 0.00133 -0.00043 0.00090 -0.01096 D27 3.12954 0.00020 0.00241 0.00542 0.00783 3.13737 D28 -3.13538 -0.00019 -0.00094 -0.00721 -0.00815 3.13966 D29 0.00602 0.00005 0.00014 -0.00135 -0.00122 0.00480 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.006253 0.001800 NO RMS Displacement 0.002321 0.001200 NO Predicted change in Energy=-6.046025D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045323 -0.511203 -0.655799 2 1 0 -1.555530 -1.323260 -1.188563 3 1 0 -3.129691 -0.549712 -0.611397 4 6 0 -1.346648 0.475228 -0.081459 5 1 0 -1.879351 1.269470 0.444808 6 6 0 0.155508 0.602498 -0.102764 7 1 0 0.595859 -0.267895 -0.607780 8 1 0 0.545943 0.603176 0.925770 9 6 0 0.635422 1.905247 -0.802701 10 1 0 0.195070 2.775640 -0.297685 11 1 0 0.244987 1.904569 -1.831234 12 6 0 2.137577 2.032517 -0.824005 13 1 0 2.670280 1.238275 -1.350273 14 6 0 2.836253 3.018948 -0.249665 15 1 0 2.346460 3.831005 0.283098 16 1 0 3.920621 3.057457 -0.294068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087737 0.000000 3 H 1.085960 1.846477 0.000000 4 C 1.338305 2.122232 2.123813 0.000000 5 H 2.099923 3.081397 2.447109 1.091581 0.000000 6 C 2.527812 2.795559 3.518356 1.507688 2.210279 7 H 2.652800 2.465681 3.736196 2.145362 3.098079 8 H 3.233861 3.549330 4.147567 2.147738 2.560726 9 C 3.612091 3.920767 4.498833 2.548282 2.878293 10 H 3.993863 4.545244 4.712793 2.777686 2.668907 11 H 3.530315 3.751502 4.347408 2.763699 3.177504 12 C 4.898516 5.003317 5.870028 3.887975 4.281102 13 H 5.077389 4.944197 6.114123 4.281102 4.891056 14 C 6.037937 6.246923 6.961226 4.898516 5.077389 15 H 6.246923 6.630064 7.069585 5.003317 4.944197 16 H 6.961226 7.069585 7.925861 5.870028 6.114123 6 7 8 9 10 6 C 0.000000 7 H 1.098424 0.000000 8 H 1.100146 1.764378 0.000000 9 C 1.554794 2.182225 2.165873 0.000000 10 H 2.182225 3.085432 2.517847 1.098424 0.000000 11 H 2.165873 2.517847 3.063539 1.100146 1.764378 12 C 2.548282 2.777686 2.763699 1.507688 2.145362 13 H 2.878293 2.668907 3.177504 2.210279 3.098079 14 C 3.612091 3.993863 3.530315 2.527812 2.652800 15 H 3.920767 4.545244 3.751502 2.795559 2.465681 16 H 4.498833 4.712793 4.347408 3.518356 3.736196 11 12 13 14 15 11 H 0.000000 12 C 2.147738 0.000000 13 H 2.560726 1.091581 0.000000 14 C 3.233861 1.338305 2.099923 0.000000 15 H 3.549330 2.122232 3.081397 1.087737 0.000000 16 H 4.147567 2.123813 2.447109 1.085960 1.846477 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.440788 -1.765075 -0.203067 2 1 0 -1.950995 -2.577132 -0.735831 3 1 0 -3.525156 -1.803585 -0.158664 4 6 0 -1.742112 -0.778644 0.371273 5 1 0 -2.274815 0.015597 0.897541 6 6 0 -0.239957 -0.651374 0.349968 7 1 0 0.200395 -1.521767 -0.155047 8 1 0 0.150478 -0.650697 1.378502 9 6 0 0.239957 0.651374 -0.349968 10 1 0 -0.200395 1.521767 0.155047 11 1 0 -0.150478 0.650697 -1.378502 12 6 0 1.742112 0.778644 -0.371273 13 1 0 2.274815 -0.015597 -0.897541 14 6 0 2.440788 1.765075 0.203067 15 1 0 1.950995 2.577132 0.735831 16 1 0 3.525156 1.803585 0.158664 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2218584 1.3272032 1.3068306 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 210.9877115037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (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= 5709135. SCF Done: E(RB+HF-LYP) = -234.559696221 A.U. after 8 cycles Convg = 0.3990D-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 0.000052542 0.000091178 0.000182136 2 1 -0.000011689 -0.000007577 -0.000082209 3 1 -0.000017578 0.000002069 -0.000068355 4 6 0.000119090 -0.000247804 0.000098751 5 1 -0.000021787 0.000100142 -0.000061827 6 6 -0.000321218 0.000038337 -0.000083518 7 1 0.000072843 -0.000041805 -0.000028235 8 1 0.000009996 -0.000005339 0.000042252 9 6 0.000321218 -0.000038337 0.000083518 10 1 -0.000072843 0.000041805 0.000028235 11 1 -0.000009996 0.000005339 -0.000042252 12 6 -0.000119090 0.000247804 -0.000098751 13 1 0.000021787 -0.000100142 0.000061827 14 6 -0.000052542 -0.000091178 -0.000182136 15 1 0.000011689 0.000007577 0.000082209 16 1 0.000017578 -0.000002069 0.000068355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321218 RMS 0.000107479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113854 RMS 0.000048533 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 6.11D-01 RLast= 2.28D-02 DXMaxT set to 9.64D-01 Eigenvalues --- 0.00212 0.00237 0.00237 0.01254 0.01654 Eigenvalues --- 0.02647 0.02681 0.02682 0.03657 0.03921 Eigenvalues --- 0.04017 0.04911 0.05320 0.08821 0.09192 Eigenvalues --- 0.12781 0.12820 0.15005 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.20132 0.21945 Eigenvalues --- 0.22000 0.22339 0.27070 0.28519 0.28821 Eigenvalues --- 0.36720 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37305 0.38266 Eigenvalues --- 0.53930 0.542781000.000001000.000001000.00000 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=-6.50911033D-07. Quartic linear search produced a step of -0.28012. Iteration 1 RMS(Cart)= 0.00134213 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05552 0.00004 -0.00001 0.00012 0.00010 2.05563 R2 2.05217 0.00002 -0.00003 0.00007 0.00004 2.05221 R3 2.52903 -0.00009 -0.00005 -0.00012 -0.00017 2.52885 R4 2.06279 0.00005 0.00001 0.00015 0.00016 2.06295 R5 2.84912 -0.00011 -0.00004 -0.00036 -0.00040 2.84872 R6 2.07572 0.00008 0.00002 0.00022 0.00024 2.07596 R7 2.07898 0.00004 0.00006 0.00014 0.00020 2.07917 R8 2.93813 0.00010 -0.00054 0.00050 -0.00004 2.93809 R9 2.07572 0.00008 0.00002 0.00022 0.00024 2.07596 R10 2.07898 0.00004 0.00006 0.00014 0.00020 2.07917 R11 2.84912 -0.00011 -0.00004 -0.00036 -0.00040 2.84872 R12 2.06279 0.00005 0.00001 0.00015 0.00016 2.06295 R13 2.52903 -0.00009 -0.00005 -0.00012 -0.00017 2.52885 R14 2.05552 0.00004 -0.00001 0.00012 0.00010 2.05563 R15 2.05217 0.00002 -0.00003 0.00007 0.00004 2.05221 A1 2.02994 -0.00004 -0.00011 -0.00023 -0.00034 2.02960 A2 2.12397 0.00002 0.00014 0.00007 0.00020 2.12417 A3 2.12926 0.00002 -0.00002 0.00016 0.00015 2.12941 A4 2.08109 -0.00001 -0.00007 -0.00002 -0.00008 2.08100 A5 2.18499 0.00006 0.00013 0.00022 0.00035 2.18534 A6 2.01708 -0.00004 -0.00009 -0.00020 -0.00029 2.01679 A7 1.91668 0.00001 0.00011 0.00027 0.00038 1.91706 A8 1.91817 -0.00003 -0.00041 0.00013 -0.00028 1.91790 A9 1.96560 0.00007 0.00028 0.00010 0.00038 1.96598 A10 1.86299 0.00000 -0.00023 -0.00015 -0.00039 1.86260 A11 1.91052 -0.00004 0.00007 -0.00009 -0.00002 1.91050 A12 1.88685 -0.00002 0.00016 -0.00028 -0.00012 1.88672 A13 1.91052 -0.00004 0.00007 -0.00009 -0.00002 1.91050 A14 1.88685 -0.00002 0.00016 -0.00028 -0.00012 1.88672 A15 1.96560 0.00007 0.00028 0.00010 0.00038 1.96598 A16 1.86299 0.00000 -0.00023 -0.00015 -0.00039 1.86260 A17 1.91668 0.00001 0.00011 0.00027 0.00038 1.91706 A18 1.91817 -0.00003 -0.00041 0.00013 -0.00028 1.91790 A19 2.01708 -0.00004 -0.00009 -0.00020 -0.00029 2.01679 A20 2.18499 0.00006 0.00013 0.00022 0.00035 2.18534 A21 2.08109 -0.00001 -0.00007 -0.00002 -0.00008 2.08100 A22 2.12397 0.00002 0.00014 0.00007 0.00020 2.12417 A23 2.12926 0.00002 -0.00002 0.00016 0.00015 2.12941 A24 2.02994 -0.00004 -0.00011 -0.00023 -0.00034 2.02960 D1 -3.13966 -0.00009 -0.00228 -0.00024 -0.00252 3.14101 D2 0.01096 -0.00003 0.00025 -0.00035 -0.00010 0.01086 D3 -0.00480 0.00002 -0.00034 -0.00013 -0.00047 -0.00528 D4 -3.13737 0.00008 0.00219 -0.00025 0.00195 -3.13543 D5 -0.05985 -0.00003 -0.00163 0.00292 0.00129 -0.05855 D6 -2.10426 -0.00002 -0.00117 0.00287 0.00170 -2.10256 D7 2.07414 -0.00002 -0.00128 0.00308 0.00180 2.07594 D8 3.09048 0.00003 0.00082 0.00281 0.00363 3.09411 D9 1.04606 0.00004 0.00128 0.00276 0.00404 1.05010 D10 -1.05872 0.00004 0.00118 0.00297 0.00414 -1.05458 D11 1.00414 -0.00004 -0.00038 -0.00035 -0.00073 1.00341 D12 -1.01892 -0.00001 -0.00023 0.00003 -0.00019 -1.01912 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 1.11853 0.00003 0.00015 0.00038 0.00054 1.11907 D16 -1.00414 0.00004 0.00038 0.00035 0.00073 -1.00341 D17 -1.11853 -0.00003 -0.00015 -0.00038 -0.00054 -1.11907 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01892 0.00001 0.00023 -0.00003 0.00019 1.01912 D20 1.05872 -0.00004 -0.00118 -0.00297 -0.00414 1.05458 D21 -2.07414 0.00002 0.00128 -0.00308 -0.00180 -2.07594 D22 -3.09048 -0.00003 -0.00082 -0.00281 -0.00363 -3.09411 D23 0.05985 0.00003 0.00163 -0.00292 -0.00129 0.05855 D24 -1.04606 -0.00004 -0.00128 -0.00276 -0.00404 -1.05010 D25 2.10426 0.00002 0.00117 -0.00287 -0.00170 2.10256 D26 -0.01096 0.00003 -0.00025 0.00035 0.00010 -0.01086 D27 3.13737 -0.00008 -0.00219 0.00025 -0.00195 3.13543 D28 3.13966 0.00009 0.00228 0.00024 0.00252 -3.14101 D29 0.00480 -0.00002 0.00034 0.00013 0.00047 0.00528 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.004221 0.001800 NO RMS Displacement 0.001342 0.001200 NO Predicted change in Energy=-9.843331D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045496 -0.511958 -0.654912 2 1 0 -1.556283 -1.324481 -1.187609 3 1 0 -3.129959 -0.549480 -0.611498 4 6 0 -1.346419 0.474648 -0.081577 5 1 0 -1.878959 1.270513 0.442575 6 6 0 0.155497 0.602124 -0.103492 7 1 0 0.596163 -0.267790 -0.609329 8 1 0 0.546203 0.601671 0.925052 9 6 0 0.635433 1.905621 -0.801973 10 1 0 0.194766 2.775535 -0.296135 11 1 0 0.244727 1.906074 -1.830517 12 6 0 2.137349 2.033097 -0.823887 13 1 0 2.669888 1.237232 -1.348039 14 6 0 2.836425 3.019704 -0.250553 15 1 0 2.347212 3.832226 0.282145 16 1 0 3.920888 3.057225 -0.293966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087791 0.000000 3 H 1.085980 1.846344 0.000000 4 C 1.338212 2.122313 2.123833 0.000000 5 H 2.099861 3.081495 2.447131 1.091666 0.000000 6 C 2.527768 2.795944 3.518307 1.507476 2.209964 7 H 2.653311 2.466582 3.736755 2.145545 3.098242 8 H 3.233165 3.548781 4.147325 2.147430 2.561551 9 C 3.612990 3.922485 4.499108 2.548410 2.876530 10 H 3.994385 4.546540 4.712640 2.777656 2.666668 11 H 3.531862 3.754124 4.347902 2.763968 3.175047 12 C 4.899189 5.004851 5.870208 3.887985 4.279741 13 H 5.076902 4.944555 6.113351 4.279741 4.888702 14 C 6.038981 6.248671 6.961831 4.899189 5.076902 15 H 6.248671 6.632426 7.070880 5.004851 4.944555 16 H 6.961831 7.070880 7.926134 5.870208 6.113351 6 7 8 9 10 6 C 0.000000 7 H 1.098548 0.000000 8 H 1.100252 1.764309 0.000000 9 C 1.554773 2.182285 2.165840 0.000000 10 H 2.182285 3.085617 2.518033 1.098548 0.000000 11 H 2.165840 2.518033 3.063579 1.100252 1.764309 12 C 2.548410 2.777656 2.763968 1.507476 2.145545 13 H 2.876530 2.666668 3.175047 2.209964 3.098242 14 C 3.612990 3.994385 3.531862 2.527768 2.653311 15 H 3.922485 4.546540 3.754124 2.795944 2.466582 16 H 4.499108 4.712640 4.347902 3.518307 3.736755 11 12 13 14 15 11 H 0.000000 12 C 2.147430 0.000000 13 H 2.561551 1.091666 0.000000 14 C 3.233165 1.338212 2.099861 0.000000 15 H 3.548781 2.122313 3.081495 1.087791 0.000000 16 H 4.147325 2.123833 2.447131 1.085980 1.846344 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.440960 -1.765831 -0.202180 2 1 0 -1.951747 -2.578353 -0.734877 3 1 0 -3.525424 -1.803353 -0.158766 4 6 0 -1.741884 -0.779225 0.371155 5 1 0 -2.274423 0.016641 0.895307 6 6 0 -0.239968 -0.651748 0.349241 7 1 0 0.200698 -1.521662 -0.156597 8 1 0 0.150738 -0.652201 1.377785 9 6 0 0.239968 0.651748 -0.349241 10 1 0 -0.200698 1.521662 0.156597 11 1 0 -0.150738 0.652201 -1.377785 12 6 0 1.741884 0.779225 -0.371155 13 1 0 2.274423 -0.016641 -0.895307 14 6 0 2.440960 1.765831 0.202180 15 1 0 1.951747 2.578353 0.734877 16 1 0 3.525424 1.803353 0.158766 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2362642 1.3269021 1.3064695 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 210.9859542305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (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= 5709135. SCF Done: E(RB+HF-LYP) = -234.559697274 A.U. after 7 cycles Convg = 0.6994D-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 -0.000004740 0.000010922 0.000017660 2 1 0.000000660 -0.000003816 -0.000010419 3 1 -0.000002481 -0.000005232 -0.000007527 4 6 0.000035385 -0.000011420 -0.000014632 5 1 -0.000003496 0.000010617 -0.000004177 6 6 -0.000079919 -0.000062963 0.000048299 7 1 0.000011691 0.000007734 -0.000009932 8 1 0.000010576 0.000007132 0.000003972 9 6 0.000079919 0.000062963 -0.000048299 10 1 -0.000011691 -0.000007734 0.000009932 11 1 -0.000010576 -0.000007132 -0.000003972 12 6 -0.000035385 0.000011420 0.000014632 13 1 0.000003496 -0.000010617 0.000004177 14 6 0.000004740 -0.000010922 -0.000017660 15 1 -0.000000660 0.000003816 0.000010419 16 1 0.000002481 0.000005232 0.000007527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079919 RMS 0.000025466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063708 RMS 0.000010840 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 1.07D+00 RLast= 1.16D-02 DXMaxT set to 9.64D-01 Eigenvalues --- 0.00208 0.00237 0.00237 0.01254 0.01661 Eigenvalues --- 0.02645 0.02681 0.02681 0.03568 0.03918 Eigenvalues --- 0.04087 0.04917 0.05319 0.08492 0.09196 Eigenvalues --- 0.12746 0.12784 0.14812 0.15967 0.15999 Eigenvalues --- 0.16000 0.16000 0.16021 0.20031 0.21944 Eigenvalues --- 0.22000 0.22214 0.25474 0.28519 0.28792 Eigenvalues --- 0.36610 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37302 0.38055 Eigenvalues --- 0.53930 0.543911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.72106336D-08. Quartic linear search produced a step of 0.07486. Iteration 1 RMS(Cart)= 0.00019639 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05563 0.00001 0.00001 0.00002 0.00002 2.05565 R2 2.05221 0.00000 0.00000 0.00001 0.00001 2.05221 R3 2.52885 0.00000 -0.00001 0.00001 0.00000 2.52885 R4 2.06295 0.00001 0.00001 0.00001 0.00003 2.06298 R5 2.84872 -0.00003 -0.00003 -0.00009 -0.00012 2.84860 R6 2.07596 0.00000 0.00002 0.00000 0.00002 2.07597 R7 2.07917 0.00001 0.00001 0.00001 0.00002 2.07920 R8 2.93809 0.00006 0.00000 0.00028 0.00028 2.93837 R9 2.07596 0.00000 0.00002 0.00000 0.00002 2.07597 R10 2.07917 0.00001 0.00001 0.00001 0.00002 2.07920 R11 2.84872 -0.00003 -0.00003 -0.00009 -0.00012 2.84860 R12 2.06295 0.00001 0.00001 0.00001 0.00003 2.06298 R13 2.52885 0.00000 -0.00001 0.00001 0.00000 2.52885 R14 2.05563 0.00001 0.00001 0.00002 0.00002 2.05565 R15 2.05221 0.00000 0.00000 0.00001 0.00001 2.05221 A1 2.02960 -0.00001 -0.00003 -0.00003 -0.00005 2.02954 A2 2.12417 0.00000 0.00002 -0.00001 0.00000 2.12417 A3 2.12941 0.00001 0.00001 0.00004 0.00005 2.12946 A4 2.08100 0.00000 -0.00001 -0.00001 -0.00002 2.08099 A5 2.18534 0.00001 0.00003 0.00004 0.00007 2.18541 A6 2.01679 -0.00001 -0.00002 -0.00003 -0.00005 2.01674 A7 1.91706 0.00001 0.00003 0.00008 0.00011 1.91717 A8 1.91790 0.00001 -0.00002 0.00016 0.00014 1.91803 A9 1.96598 0.00000 0.00003 -0.00005 -0.00002 1.96595 A10 1.86260 0.00000 -0.00003 0.00006 0.00004 1.86263 A11 1.91050 -0.00001 0.00000 -0.00016 -0.00017 1.91034 A12 1.88672 -0.00001 -0.00001 -0.00008 -0.00009 1.88663 A13 1.91050 -0.00001 0.00000 -0.00016 -0.00017 1.91034 A14 1.88672 -0.00001 -0.00001 -0.00008 -0.00009 1.88663 A15 1.96598 0.00000 0.00003 -0.00005 -0.00002 1.96595 A16 1.86260 0.00000 -0.00003 0.00006 0.00004 1.86263 A17 1.91706 0.00001 0.00003 0.00008 0.00011 1.91717 A18 1.91790 0.00001 -0.00002 0.00016 0.00014 1.91803 A19 2.01679 -0.00001 -0.00002 -0.00003 -0.00005 2.01674 A20 2.18534 0.00001 0.00003 0.00004 0.00007 2.18541 A21 2.08100 0.00000 -0.00001 -0.00001 -0.00002 2.08099 A22 2.12417 0.00000 0.00002 -0.00001 0.00000 2.12417 A23 2.12941 0.00001 0.00001 0.00004 0.00005 2.12946 A24 2.02960 -0.00001 -0.00003 -0.00003 -0.00005 2.02954 D1 3.14101 -0.00001 -0.00019 -0.00003 -0.00022 3.14079 D2 0.01086 0.00000 -0.00001 -0.00014 -0.00015 0.01071 D3 -0.00528 0.00000 -0.00004 0.00001 -0.00003 -0.00530 D4 -3.13543 0.00000 0.00015 -0.00010 0.00004 -3.13538 D5 -0.05855 0.00001 0.00010 0.00037 0.00047 -0.05809 D6 -2.10256 -0.00001 0.00013 0.00015 0.00028 -2.10228 D7 2.07594 0.00000 0.00013 0.00018 0.00032 2.07625 D8 3.09411 0.00001 0.00027 0.00026 0.00053 3.09464 D9 1.05010 0.00000 0.00030 0.00004 0.00035 1.05045 D10 -1.05458 0.00000 0.00031 0.00007 0.00038 -1.05420 D11 1.00341 0.00000 -0.00005 0.00005 0.00000 1.00341 D12 -1.01912 0.00001 -0.00001 0.00011 0.00010 -1.01902 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 1.11907 0.00001 0.00004 0.00006 0.00010 1.11916 D16 -1.00341 0.00000 0.00005 -0.00005 0.00000 -1.00341 D17 -1.11907 -0.00001 -0.00004 -0.00006 -0.00010 -1.11916 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01912 -0.00001 0.00001 -0.00011 -0.00010 1.01902 D20 1.05458 0.00000 -0.00031 -0.00007 -0.00038 1.05420 D21 -2.07594 0.00000 -0.00013 -0.00018 -0.00032 -2.07625 D22 -3.09411 -0.00001 -0.00027 -0.00026 -0.00053 -3.09464 D23 0.05855 -0.00001 -0.00010 -0.00037 -0.00047 0.05809 D24 -1.05010 0.00000 -0.00030 -0.00004 -0.00035 -1.05045 D25 2.10256 0.00001 -0.00013 -0.00015 -0.00028 2.10228 D26 -0.01086 0.00000 0.00001 0.00014 0.00015 -0.01071 D27 3.13543 0.00000 -0.00015 0.00010 -0.00004 3.13538 D28 -3.14101 0.00001 0.00019 0.00003 0.00022 -3.14079 D29 0.00528 0.00000 0.00004 -0.00001 0.00003 0.00530 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000603 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-2.873713D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.086 -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) 1.5075 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0985 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1003 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5548 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0985 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1003 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5075 -DE/DX = 0.0 ! ! 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) 116.2872 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.706 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.0062 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.2328 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2107 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5535 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8395 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.8873 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6421 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.719 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4637 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1014 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4637 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1014 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6421 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.719 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8395 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8873 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5535 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2107 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.2328 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.706 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.0062 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2872 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9665 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.6222 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3024 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.6466 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -3.3549 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -120.4678 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.9425 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 177.2794 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 60.1665 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.4232 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4911 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.3911 -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) 64.1178 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.4911 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.1178 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.3911 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.4232 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.9425 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -177.2794 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.3549 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -60.1665 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.4678 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.6222 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.6466 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9665 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045496 -0.511958 -0.654912 2 1 0 -1.556283 -1.324481 -1.187609 3 1 0 -3.129959 -0.549480 -0.611498 4 6 0 -1.346419 0.474648 -0.081577 5 1 0 -1.878959 1.270513 0.442575 6 6 0 0.155497 0.602124 -0.103492 7 1 0 0.596163 -0.267790 -0.609329 8 1 0 0.546203 0.601671 0.925052 9 6 0 0.635433 1.905621 -0.801973 10 1 0 0.194766 2.775535 -0.296135 11 1 0 0.244727 1.906074 -1.830517 12 6 0 2.137349 2.033097 -0.823887 13 1 0 2.669888 1.237232 -1.348039 14 6 0 2.836425 3.019704 -0.250553 15 1 0 2.347212 3.832226 0.282145 16 1 0 3.920888 3.057225 -0.293966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087791 0.000000 3 H 1.085980 1.846344 0.000000 4 C 1.338212 2.122313 2.123833 0.000000 5 H 2.099861 3.081495 2.447131 1.091666 0.000000 6 C 2.527768 2.795944 3.518307 1.507476 2.209964 7 H 2.653311 2.466582 3.736755 2.145545 3.098242 8 H 3.233165 3.548781 4.147325 2.147430 2.561551 9 C 3.612990 3.922485 4.499108 2.548410 2.876530 10 H 3.994385 4.546540 4.712640 2.777656 2.666668 11 H 3.531862 3.754124 4.347902 2.763968 3.175047 12 C 4.899189 5.004851 5.870208 3.887985 4.279741 13 H 5.076902 4.944555 6.113351 4.279741 4.888702 14 C 6.038981 6.248671 6.961831 4.899189 5.076902 15 H 6.248671 6.632426 7.070880 5.004851 4.944555 16 H 6.961831 7.070880 7.926134 5.870208 6.113351 6 7 8 9 10 6 C 0.000000 7 H 1.098548 0.000000 8 H 1.100252 1.764309 0.000000 9 C 1.554773 2.182285 2.165840 0.000000 10 H 2.182285 3.085617 2.518033 1.098548 0.000000 11 H 2.165840 2.518033 3.063579 1.100252 1.764309 12 C 2.548410 2.777656 2.763968 1.507476 2.145545 13 H 2.876530 2.666668 3.175047 2.209964 3.098242 14 C 3.612990 3.994385 3.531862 2.527768 2.653311 15 H 3.922485 4.546540 3.754124 2.795944 2.466582 16 H 4.499108 4.712640 4.347902 3.518307 3.736755 11 12 13 14 15 11 H 0.000000 12 C 2.147430 0.000000 13 H 2.561551 1.091666 0.000000 14 C 3.233165 1.338212 2.099861 0.000000 15 H 3.548781 2.122313 3.081495 1.087791 0.000000 16 H 4.147325 2.123833 2.447131 1.085980 1.846344 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.440960 -1.765831 -0.202180 2 1 0 -1.951747 -2.578353 -0.734877 3 1 0 -3.525424 -1.803353 -0.158766 4 6 0 -1.741884 -0.779225 0.371155 5 1 0 -2.274423 0.016641 0.895307 6 6 0 -0.239968 -0.651748 0.349241 7 1 0 0.200698 -1.521662 -0.156597 8 1 0 0.150738 -0.652201 1.377785 9 6 0 0.239968 0.651748 -0.349241 10 1 0 -0.200698 1.521662 0.156597 11 1 0 -0.150738 0.652201 -1.377785 12 6 0 1.741884 0.779225 -0.371155 13 1 0 2.274423 -0.016641 -0.895307 14 6 0 2.440960 1.765831 0.202180 15 1 0 1.951747 2.578353 0.734877 16 1 0 3.525424 1.803353 0.158766 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2362642 1.3269021 1.3064695 ********************************************************************** 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 -10.18323 -10.18312 -10.17253 Alpha occ. eigenvalues -- -10.17253 -0.81135 -0.77186 -0.71272 -0.63345 Alpha occ. eigenvalues -- -0.55832 -0.54956 -0.47716 -0.46110 -0.44231 Alpha occ. eigenvalues -- -0.40369 -0.40280 -0.38158 -0.35138 -0.33866 Alpha occ. eigenvalues -- -0.32993 -0.26064 -0.24748 Alpha virt. eigenvalues -- 0.01861 0.02594 0.10951 0.11308 0.12770 Alpha virt. eigenvalues -- 0.14645 0.15076 0.15750 0.18701 0.18718 Alpha virt. eigenvalues -- 0.19160 0.20513 0.24134 0.29705 0.31275 Alpha virt. eigenvalues -- 0.37514 0.37798 0.51110 0.53623 0.54645 Alpha virt. eigenvalues -- 0.55114 0.56894 0.59177 0.62522 0.62974 Alpha virt. eigenvalues -- 0.66093 0.67264 0.70887 0.71125 0.71906 Alpha virt. eigenvalues -- 0.76224 0.79248 0.81440 0.85465 0.87027 Alpha virt. eigenvalues -- 0.90299 0.90684 0.94145 0.95229 0.96379 Alpha virt. eigenvalues -- 0.96968 0.99077 1.00346 1.03537 1.14080 Alpha virt. eigenvalues -- 1.22027 1.23447 1.36505 1.37160 1.41475 Alpha virt. eigenvalues -- 1.61976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999733 0.374872 0.365958 0.648052 -0.045461 -0.038228 2 H 0.374872 0.585076 -0.041585 -0.040173 0.005557 -0.011380 3 H 0.365958 -0.041585 0.581281 -0.026327 -0.007374 0.004761 4 C 0.648052 -0.040173 -0.026327 4.860399 0.370668 0.346850 5 H -0.045461 0.005557 -0.007374 0.370668 0.609015 -0.053868 6 C -0.038228 -0.011380 0.004761 0.346850 -0.053868 5.139008 7 H -0.005168 0.006149 0.000114 -0.044659 0.005019 0.374524 8 H 0.000835 0.000183 -0.000209 -0.036593 -0.002125 0.366664 9 C -0.001135 0.000190 -0.000107 -0.043360 -0.002143 0.303336 10 H 0.000087 0.000015 0.000008 -0.001587 0.003894 -0.041860 11 H 0.001668 0.000070 -0.000053 0.000630 -0.000236 -0.046732 12 C -0.000073 -0.000004 0.000002 0.004852 0.000060 -0.043360 13 H 0.000001 -0.000001 0.000000 0.000060 0.000004 -0.002143 14 C 0.000000 0.000000 0.000000 -0.000073 0.000001 -0.001135 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 -0.000107 7 8 9 10 11 12 1 C -0.005168 0.000835 -0.001135 0.000087 0.001668 -0.000073 2 H 0.006149 0.000183 0.000190 0.000015 0.000070 -0.000004 3 H 0.000114 -0.000209 -0.000107 0.000008 -0.000053 0.000002 4 C -0.044659 -0.036593 -0.043360 -0.001587 0.000630 0.004852 5 H 0.005019 -0.002125 -0.002143 0.003894 -0.000236 0.000060 6 C 0.374524 0.366664 0.303336 -0.041860 -0.046732 -0.043360 7 H 0.608813 -0.036553 -0.041860 0.005274 -0.004787 -0.001587 8 H -0.036553 0.606901 -0.046732 -0.004787 0.006204 0.000630 9 C -0.041860 -0.046732 5.139008 0.374524 0.366664 0.346850 10 H 0.005274 -0.004787 0.374524 0.608813 -0.036553 -0.044659 11 H -0.004787 0.006204 0.366664 -0.036553 0.606901 -0.036593 12 C -0.001587 0.000630 0.346850 -0.044659 -0.036593 4.860399 13 H 0.003894 -0.000236 -0.053868 0.005019 -0.002125 0.370668 14 C 0.000087 0.001668 -0.038228 -0.005168 0.000835 0.648052 15 H 0.000015 0.000070 -0.011380 0.006149 0.000183 -0.040173 16 H 0.000008 -0.000053 0.004761 0.000114 -0.000209 -0.026327 13 14 15 16 1 C 0.000001 0.000000 0.000000 0.000000 2 H -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000060 -0.000073 -0.000004 0.000002 5 H 0.000004 0.000001 -0.000001 0.000000 6 C -0.002143 -0.001135 0.000190 -0.000107 7 H 0.003894 0.000087 0.000015 0.000008 8 H -0.000236 0.001668 0.000070 -0.000053 9 C -0.053868 -0.038228 -0.011380 0.004761 10 H 0.005019 -0.005168 0.006149 0.000114 11 H -0.002125 0.000835 0.000183 -0.000209 12 C 0.370668 0.648052 -0.040173 -0.026327 13 H 0.609015 -0.045461 0.005557 -0.007374 14 C -0.045461 4.999733 0.374872 0.365958 15 H 0.005557 0.374872 0.585076 -0.041585 16 H -0.007374 0.365958 -0.041585 0.581281 Mulliken atomic charges: 1 1 C -0.301143 2 H 0.121029 3 H 0.123530 4 C -0.038736 5 H 0.116989 6 C -0.296519 7 H 0.130716 8 H 0.144134 9 C -0.296519 10 H 0.130716 11 H 0.144134 12 C -0.038736 13 H 0.116989 14 C -0.301143 15 H 0.121029 16 H 0.123530 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056584 2 H 0.000000 3 H 0.000000 4 C 0.078254 5 H 0.000000 6 C -0.021669 7 H 0.000000 8 H 0.000000 9 C -0.021669 10 H 0.000000 11 H 0.000000 12 C 0.078254 13 H 0.000000 14 C -0.056584 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 931.4444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5617 YY= -38.2558 ZZ= -39.5196 XY= -0.8533 XZ= -0.4149 YZ= 2.2993 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8840 YY= 0.1899 ZZ= -1.0739 XY= -0.8533 XZ= -0.4149 YZ= 2.2993 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= -737.2831 YYYY= -407.2855 ZZZZ= -88.6115 XXXY= -213.5272 XXXZ= 1.8738 YYYX= -230.3546 YYYZ= 14.9775 ZZZX= 6.0784 ZZZY= -1.5661 XXYY= -197.5635 XXZZ= -156.9590 YYZZ= -86.4162 XXYZ= 8.9578 YYXZ= 13.9191 ZZXY= -83.6261 N-N= 2.109859542305D+02 E-N=-9.647115371501D+02 KE= 2.331488145090D+02 Symmetry AG KE= 1.181516549394D+02 Symmetry AU KE= 1.149971595696D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|C6H10|PCUSER|16-Mar-2011|0||# opt b3lyp /6-31g geom=connectivity||Anti1_OPT2||0,1|C,-2.0454957809,-0.511958445 1,-0.6549117431|H,-1.5562826457,-1.3244809054,-1.1876088215|H,-3.12995 89579,-0.5494802511,-0.611498312|C,-1.3464194941,0.4746478146,-0.08157 7045|H,-1.8789587133,1.2705133524,0.4425745835|C,0.1554966619,0.602124 0764,-0.1034916496|H,0.5961630126,-0.2677898239,-0.6093293503|H,0.5462 025332,0.6016714333,0.9250524728|C,0.6354326912,1.9056209866,-0.801972 6678|H,0.1947663404,2.7755348869,-0.2961349671|H,0.2447268198,1.906073 6298,-1.8305167902|C,2.1373488471,2.0330972485,-0.8238872724|H,2.66988 80663,1.2372317107,-1.3480389009|C,2.8364251339,3.0197035082,-0.250552 5743|H,2.3472119988,3.8322259684,0.2821445042|H,3.920888311,3.05722531 41,-0.2939660054||Version=IA32W-G03RevE.01|State=1-AG|HF=-234.5596973| RMSD=6.994e-009|RMSF=2.547e-005|Thermal=0.|Dipole=0.,0.,0.|PG=CI [X(C6 H10)]||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 16 13:31:28 2011.