Entering Link 1 = C:\G03W\l1.exe PID= 2944. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 18-Mar-2010 ****************************************** %chk=D:/ypl07M3/tutorial/anti/anti2_6-31gd.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------- # opt rb3lyp/6-31g(d) 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=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 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=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=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; ---------------------------------------------- 1,5-hexadiene_anti_optimisation_B3LYP/6-31G(d) ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.31627 B2 1.50908 B3 1.55272 B4 1.50908 B5 1.31627 B6 1.07466 B7 1.07336 B8 1.07694 B9 1.08478 B10 1.08556 B11 1.08556 B12 1.08478 B13 1.07694 B14 1.07466 B15 1.07336 A1 124.80191 A2 111.3624 A3 111.3624 A4 124.80191 A5 121.81911 A6 121.86189 A7 119.67699 A8 109.96337 A9 109.96461 A10 108.35316 A11 109.41087 A12 115.51266 A13 121.81911 A14 121.86189 D1 -114.66018 D2 -180. D3 114.66015 D4 -1.15801 D5 179.06718 D6 -178.89402 D7 6.78966 D8 125.22002 D9 58.93322 D10 -58.22895 D11 -64.27509 D12 1.15803 D13 -179.0672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3163 estimate D2E/DX2 ! ! R2 R(1,7) 1.0747 estimate D2E/DX2 ! ! R3 R(1,8) 1.0734 estimate D2E/DX2 ! ! R4 R(2,3) 1.5091 estimate D2E/DX2 ! ! R5 R(2,9) 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 1.5527 estimate D2E/DX2 ! ! R7 R(3,10) 1.0848 estimate D2E/DX2 ! ! R8 R(3,11) 1.0856 estimate D2E/DX2 ! ! R9 R(4,5) 1.5091 estimate D2E/DX2 ! ! R10 R(4,12) 1.0856 estimate D2E/DX2 ! ! R11 R(4,13) 1.0848 estimate D2E/DX2 ! ! R12 R(5,6) 1.3163 estimate D2E/DX2 ! ! R13 R(5,14) 1.0769 estimate D2E/DX2 ! ! R14 R(6,15) 1.0747 estimate D2E/DX2 ! ! R15 R(6,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.8191 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.8619 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.3187 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.8019 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.677 estimate D2E/DX2 ! ! A6 A(3,2,9) 115.5127 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.3624 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.9634 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.9646 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.4109 estimate D2E/DX2 ! ! A11 A(4,3,11) 108.3532 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.699 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.3624 estimate D2E/DX2 ! ! A14 A(3,4,12) 108.3532 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.4109 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.9646 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.9634 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.699 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.8019 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.5127 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.677 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.8191 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.8619 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.3187 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -1.158 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 179.948 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.0672 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1732 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -114.6602 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 6.7897 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 125.22 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 64.2751 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -174.2751 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -55.8447 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,12) 58.9332 estimate D2E/DX2 ! ! D13 D(2,3,4,13) -58.229 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 58.229 estimate D2E/DX2 ! ! D15 D(10,3,4,12) -62.8378 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -180.0 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -58.9332 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -180.0 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 62.8378 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 114.6601 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -64.2751 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -125.22 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 55.8447 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -6.7897 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 174.2751 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 1.158 estimate D2E/DX2 ! ! D27 D(4,5,6,16) -179.0672 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -179.948 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -0.1732 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.316267 3 6 0 1.239154 0.000000 2.177563 4 6 0 1.359237 -1.314159 2.995796 5 6 0 2.598391 -1.314159 3.857092 6 6 0 2.598391 -1.314158 5.173359 7 1 0 0.912971 0.018455 -0.566603 8 1 0 -0.911511 -0.014841 -0.566600 9 1 0 -0.935504 -0.018060 1.849471 10 1 0 2.121115 0.120541 1.557597 11 1 0 1.207663 0.833545 2.872294 12 1 0 1.390728 -2.147704 2.301065 13 1 0 0.477276 -1.434700 3.615762 14 1 0 3.533896 -1.296098 3.323888 15 1 0 1.685420 -1.332613 5.739962 16 1 0 3.509903 -1.299317 5.739959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316267 0.000000 3 C 2.505451 1.509084 0.000000 4 C 3.542503 2.528904 1.552719 0.000000 5 C 4.832784 3.864510 2.528904 1.509084 0.000000 6 C 5.936522 4.832784 3.542503 2.505451 1.316267 7 H 1.074661 2.092620 2.763546 3.829582 4.917883 8 H 1.073363 2.091952 3.486548 4.419863 5.794540 9 H 2.072689 1.076940 2.199343 2.873981 4.266009 10 H 2.634343 2.138200 1.084778 2.169617 2.752060 11 H 3.225418 2.138801 1.085560 2.156585 2.741639 12 H 3.441171 2.741639 2.156585 1.085560 2.138800 13 H 3.919170 2.752060 2.169617 1.084778 2.138200 14 H 5.021605 4.266008 2.873981 2.199343 1.076940 15 H 6.128920 4.917883 3.829582 2.763546 2.092620 16 H 6.852355 5.794540 4.419863 3.486548 2.091952 6 7 8 9 10 6 C 0.000000 7 H 6.128920 0.000000 8 H 6.852355 1.824786 0.000000 9 H 5.021605 3.042303 2.416193 0.000000 10 H 3.919170 2.445866 3.705045 3.073650 0.000000 11 H 3.441170 3.546439 4.127548 2.522809 1.752483 12 H 3.225418 3.625468 4.251225 3.186013 2.496227 13 H 2.634344 4.449008 4.629998 2.668820 3.058926 14 H 2.072689 4.871675 6.044763 4.876763 2.668820 15 H 1.074661 6.495755 6.946460 4.871675 4.449008 16 H 1.073363 6.946460 7.808423 6.044763 4.629998 11 12 13 14 15 11 H 0.000000 12 H 3.040997 0.000000 13 H 2.496227 1.752483 0.000000 14 H 3.186013 2.522809 3.073650 0.000000 15 H 3.625467 3.546440 2.445866 3.042303 0.000000 16 H 4.251224 4.127548 3.705046 2.416193 1.824786 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299196 0.657079 -2.586680 2 6 0 -1.299196 0.657079 -1.270412 3 6 0 -0.060041 0.657079 -0.409116 4 6 0 0.060041 -0.657079 0.409116 5 6 0 1.299196 -0.657079 1.270412 6 6 0 1.299196 -0.657079 2.586680 7 1 0 -0.386225 0.675534 -3.153283 8 1 0 -2.210707 0.642238 -3.153280 9 1 0 -2.234700 0.639019 -0.737208 10 1 0 0.821919 0.777621 -1.029083 11 1 0 -0.091532 1.490625 0.285615 12 1 0 0.091532 -1.490625 -0.285615 13 1 0 -0.821919 -0.777621 1.029083 14 1 0 2.234700 -0.639019 0.737208 15 1 0 0.386225 -0.675534 3.153283 16 1 0 2.210707 -0.642238 3.153280 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037738 1.3636356 1.3463992 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0814104233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (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. 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) = -234.609565220 A.U. after 12 cycles Convg = 0.9152D-08 -V/T = 2.0091 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18344 -10.18326 -10.18234 -10.18234 -10.17032 Alpha occ. eigenvalues -- -10.17032 -0.81013 -0.77122 -0.71178 -0.63157 Alpha occ. eigenvalues -- -0.55832 -0.54968 -0.47879 -0.46002 -0.44101 Alpha occ. eigenvalues -- -0.40208 -0.40157 -0.38038 -0.35152 -0.34128 Alpha occ. eigenvalues -- -0.32613 -0.26172 -0.24781 Alpha virt. eigenvalues -- 0.02329 0.03335 0.11081 0.11819 0.13256 Alpha virt. eigenvalues -- 0.15105 0.15609 0.16310 0.19167 0.19230 Alpha virt. eigenvalues -- 0.19684 0.20897 0.24106 0.29669 0.31566 Alpha virt. eigenvalues -- 0.37749 0.38177 0.48662 0.50993 0.53036 Alpha virt. eigenvalues -- 0.53212 0.54911 0.58121 0.60412 0.60606 Alpha virt. eigenvalues -- 0.65289 0.67148 0.68464 0.69645 0.70102 Alpha virt. eigenvalues -- 0.75202 0.76891 0.79560 0.84321 0.85745 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90949 0.91331 0.94479 Alpha virt. eigenvalues -- 0.94560 0.96762 0.97898 1.00190 1.11365 Alpha virt. eigenvalues -- 1.18441 1.19750 1.31215 1.32472 1.34789 Alpha virt. eigenvalues -- 1.37457 1.47133 1.49148 1.60044 1.61906 Alpha virt. eigenvalues -- 1.68256 1.71871 1.75976 1.84547 1.91052 Alpha virt. eigenvalues -- 1.92662 1.95284 2.00597 2.00696 2.02942 Alpha virt. eigenvalues -- 2.10822 2.14562 2.21375 2.25208 2.26395 Alpha virt. eigenvalues -- 2.37012 2.38036 2.43387 2.47888 2.51601 Alpha virt. eigenvalues -- 2.61151 2.64055 2.79157 2.80617 2.87281 Alpha virt. eigenvalues -- 2.94839 4.11911 4.14373 4.19007 4.33364 Alpha virt. eigenvalues -- 4.40021 4.51772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993830 0.696018 -0.032574 -0.002430 -0.000024 -0.000002 2 C 0.696018 4.758432 0.389192 -0.043147 0.004239 -0.000024 3 C -0.032574 0.389192 5.051612 0.355164 -0.043147 -0.002430 4 C -0.002430 -0.043147 0.355164 5.051612 0.389192 -0.032574 5 C -0.000024 0.004239 -0.043147 0.389192 4.758432 0.696018 6 C -0.000002 -0.000024 -0.002430 -0.032574 0.696018 4.993830 7 H 0.370519 -0.035488 -0.013608 0.000233 -0.000013 0.000000 8 H 0.366708 -0.024950 0.005337 -0.000113 0.000002 0.000000 9 H -0.049098 0.368938 -0.057370 -0.001889 0.000007 0.000001 10 H -0.007219 -0.037320 0.369315 -0.038314 -0.002159 0.000078 11 H 0.001489 -0.031335 0.364651 -0.043129 0.000368 0.002030 12 H 0.002030 0.000368 -0.043129 0.364651 -0.031335 0.001489 13 H 0.000078 -0.002159 -0.038314 0.369315 -0.037320 -0.007219 14 H 0.000001 0.000007 -0.001889 -0.057370 0.368938 -0.049098 15 H 0.000000 -0.000013 0.000233 -0.013608 -0.035488 0.370519 16 H 0.000000 0.000002 -0.000113 0.005337 -0.024950 0.366708 7 8 9 10 11 12 1 C 0.370519 0.366708 -0.049098 -0.007219 0.001489 0.002030 2 C -0.035488 -0.024950 0.368938 -0.037320 -0.031335 0.000368 3 C -0.013608 0.005337 -0.057370 0.369315 0.364651 -0.043129 4 C 0.000233 -0.000113 -0.001889 -0.038314 -0.043129 0.364651 5 C -0.000013 0.000002 0.000007 -0.002159 0.000368 -0.031335 6 C 0.000000 0.000000 0.000001 0.000078 0.002030 0.001489 7 H 0.575907 -0.045733 0.006649 0.007239 0.000174 0.000100 8 H -0.045733 0.570522 -0.008981 0.000047 -0.000224 -0.000066 9 H 0.006649 -0.008981 0.610571 0.005546 -0.002372 -0.000183 10 H 0.007239 0.000047 0.005546 0.594871 -0.035795 -0.004714 11 H 0.000174 -0.000224 -0.002372 -0.035795 0.592174 0.006384 12 H 0.000100 -0.000066 -0.000183 -0.004714 0.006384 0.592174 13 H 0.000025 0.000005 0.003951 0.005538 -0.004714 -0.035795 14 H 0.000000 0.000000 0.000006 0.003951 -0.000183 -0.002372 15 H 0.000000 0.000000 0.000000 0.000025 0.000100 0.000174 16 H 0.000000 0.000000 0.000000 0.000005 -0.000066 -0.000224 13 14 15 16 1 C 0.000078 0.000001 0.000000 0.000000 2 C -0.002159 0.000007 -0.000013 0.000002 3 C -0.038314 -0.001889 0.000233 -0.000113 4 C 0.369315 -0.057370 -0.013608 0.005337 5 C -0.037320 0.368938 -0.035488 -0.024950 6 C -0.007219 -0.049098 0.370519 0.366708 7 H 0.000025 0.000000 0.000000 0.000000 8 H 0.000005 0.000000 0.000000 0.000000 9 H 0.003951 0.000006 0.000000 0.000000 10 H 0.005538 0.003951 0.000025 0.000005 11 H -0.004714 -0.000183 0.000100 -0.000066 12 H -0.035795 -0.002372 0.000174 -0.000224 13 H 0.594871 0.005546 0.007239 0.000047 14 H 0.005546 0.610571 0.006649 -0.008981 15 H 0.007239 0.006649 0.575907 -0.045733 16 H 0.000047 -0.008981 -0.045733 0.570522 Mulliken atomic charges: 1 1 C -0.339325 2 C -0.042759 3 C -0.302930 4 C -0.302930 5 C -0.042759 6 C -0.339325 7 H 0.133995 8 H 0.137446 9 H 0.124224 10 H 0.138904 11 H 0.150446 12 H 0.150446 13 H 0.138904 14 H 0.124224 15 H 0.133995 16 H 0.137446 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067885 2 C 0.081465 3 C -0.013580 4 C -0.013580 5 C 0.081465 6 C -0.067885 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.3206 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1957 YY= -40.8288 ZZ= -37.3675 XY= 0.1169 XZ= -1.0058 YZ= 0.5591 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9350 YY= -2.6982 ZZ= 0.7632 XY= 0.1169 XZ= -1.0058 YZ= 0.5591 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= -318.8298 YYYY= -165.9149 ZZZZ= -717.9008 XXXY= 60.7626 XXXZ= -180.7531 YYYX= 72.7439 YYYZ= 122.9636 ZZZX= -184.8564 ZZZY= 103.0318 XXYY= -89.2031 XXZZ= -168.6815 YYZZ= -166.4280 XXYZ= 34.2466 YYXZ= -74.3484 ZZXY= 21.7880 N-N= 2.130814104233D+02 E-N=-9.683622746643D+02 KE= 2.324998842862D+02 Symmetry AG KE= 1.178141651504D+02 Symmetry AU KE= 1.146857191358D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001433963 0.000080539 -0.011467951 2 6 0.011793463 0.001706917 0.016501220 3 6 -0.010681767 -0.011086733 -0.001734596 4 6 0.010681767 0.011086733 0.001734596 5 6 -0.011793463 -0.001706917 -0.016501220 6 6 0.001433963 -0.000080539 0.011467951 7 1 0.008522314 0.000225097 -0.005254574 8 1 -0.008418296 -0.000187754 -0.005510803 9 1 -0.009027244 -0.000393924 0.004820411 10 1 0.006633755 0.001745926 -0.004639112 11 1 0.000543277 0.006650791 0.005293482 12 1 -0.000543277 -0.006650791 -0.005293482 13 1 -0.006633755 -0.001745926 0.004639112 14 1 0.009027244 0.000393924 -0.004820411 15 1 -0.008522314 -0.000225097 0.005254574 16 1 0.008418296 0.000187754 0.005510803 ------------------------------------------------------------------- Cartesian Forces: Max 0.016501220 RMS 0.007174788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022237365 RMS 0.005312736 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00646 0.00646 0.01713 0.01713 Eigenvalues --- 0.03196 0.03196 0.03196 0.03196 0.04203 Eigenvalues --- 0.04203 0.05447 0.05447 0.09095 0.09095 Eigenvalues --- 0.12677 0.12677 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27421 0.31443 0.31443 Eigenvalues --- 0.35331 0.35331 0.35423 0.35423 0.36367 Eigenvalues --- 0.36367 0.36647 0.36647 0.36808 0.36808 Eigenvalues --- 0.62871 0.628711000.000001000.000001000.00000 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=-4.24345069D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02382052 RMS(Int)= 0.00008979 Iteration 2 RMS(Cart)= 0.00009357 RMS(Int)= 0.00001713 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48739 0.02224 0.00000 0.03513 0.03513 2.52252 R2 2.03081 0.01002 0.00000 0.02702 0.02702 2.05784 R3 2.02836 0.01006 0.00000 0.02702 0.02702 2.05538 R4 2.85175 -0.00067 0.00000 -0.00209 -0.00209 2.84966 R5 2.03512 0.01023 0.00000 0.02781 0.02781 2.06293 R6 2.93421 0.00015 0.00000 0.00054 0.00054 2.93476 R7 2.04993 0.00824 0.00000 0.02299 0.02299 2.07292 R8 2.05141 0.00848 0.00000 0.02371 0.02371 2.07512 R9 2.85175 -0.00067 0.00000 -0.00209 -0.00209 2.84966 R10 2.05141 0.00848 0.00000 0.02371 0.02371 2.07512 R11 2.04993 0.00824 0.00000 0.02299 0.02299 2.07292 R12 2.48739 0.02224 0.00000 0.03513 0.03513 2.52252 R13 2.03512 0.01023 0.00000 0.02781 0.02781 2.06293 R14 2.03081 0.01002 0.00000 0.02702 0.02702 2.05784 R15 2.02836 0.01006 0.00000 0.02702 0.02702 2.05538 A1 2.12614 -0.00020 0.00000 -0.00124 -0.00124 2.12491 A2 2.12689 0.00034 0.00000 0.00209 0.00209 2.12898 A3 2.03014 -0.00014 0.00000 -0.00086 -0.00086 2.02929 A4 2.17820 0.00164 0.00000 0.00729 0.00729 2.18549 A5 2.08876 -0.00110 0.00000 -0.00540 -0.00540 2.08336 A6 2.01608 -0.00053 0.00000 -0.00192 -0.00192 2.01416 A7 1.94364 0.00298 0.00000 0.01601 0.01597 1.95961 A8 1.91922 -0.00119 0.00000 -0.00424 -0.00431 1.91492 A9 1.91924 -0.00052 0.00000 -0.00048 -0.00048 1.91876 A10 1.90958 -0.00021 0.00000 0.00252 0.00249 1.91207 A11 1.89112 -0.00108 0.00000 -0.00514 -0.00515 1.88597 A12 1.87970 -0.00007 0.00000 -0.00951 -0.00952 1.87018 A13 1.94364 0.00298 0.00000 0.01601 0.01597 1.95961 A14 1.89112 -0.00108 0.00000 -0.00514 -0.00515 1.88597 A15 1.90958 -0.00021 0.00000 0.00252 0.00249 1.91207 A16 1.91924 -0.00052 0.00000 -0.00048 -0.00048 1.91876 A17 1.91922 -0.00119 0.00000 -0.00424 -0.00431 1.91492 A18 1.87970 -0.00007 0.00000 -0.00951 -0.00952 1.87018 A19 2.17820 0.00164 0.00000 0.00729 0.00729 2.18549 A20 2.01608 -0.00053 0.00000 -0.00192 -0.00192 2.01416 A21 2.08876 -0.00110 0.00000 -0.00540 -0.00540 2.08336 A22 2.12614 -0.00020 0.00000 -0.00124 -0.00124 2.12491 A23 2.12689 0.00034 0.00000 0.00209 0.00209 2.12898 A24 2.03014 -0.00014 0.00000 -0.00086 -0.00086 2.02929 D1 -0.02021 -0.00006 0.00000 -0.00214 -0.00214 -0.02235 D2 3.14068 -0.00002 0.00000 -0.00022 -0.00022 3.14046 D3 3.12531 -0.00006 0.00000 -0.00212 -0.00212 3.12319 D4 0.00302 -0.00002 0.00000 -0.00020 -0.00020 0.00282 D5 -2.00120 -0.00033 0.00000 -0.01315 -0.01314 -2.01434 D6 0.11850 0.00057 0.00000 -0.00221 -0.00222 0.11628 D7 2.18550 -0.00056 0.00000 -0.01675 -0.01676 2.16875 D8 1.12181 -0.00037 0.00000 -0.01505 -0.01503 1.10678 D9 -3.04167 0.00053 0.00000 -0.00411 -0.00412 -3.04579 D10 -0.97467 -0.00060 0.00000 -0.01865 -0.01865 -0.99332 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02858 -0.00050 0.00000 -0.00600 -0.00598 1.02260 D13 -1.01629 0.00032 0.00000 0.00688 0.00692 -1.00936 D14 1.01629 -0.00032 0.00000 -0.00688 -0.00692 1.00936 D15 -1.09673 -0.00081 0.00000 -0.01289 -0.01290 -1.10963 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.02858 0.00050 0.00000 0.00600 0.00598 -1.02260 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.09673 0.00081 0.00000 0.01289 0.01290 1.10963 D20 2.00120 0.00033 0.00000 0.01315 0.01314 2.01434 D21 -1.12181 0.00037 0.00000 0.01505 0.01503 -1.10678 D22 -2.18550 0.00056 0.00000 0.01675 0.01676 -2.16875 D23 0.97467 0.00060 0.00000 0.01865 0.01865 0.99332 D24 -0.11850 -0.00057 0.00000 0.00221 0.00222 -0.11628 D25 3.04167 -0.00053 0.00000 0.00411 0.00412 3.04579 D26 0.02021 0.00006 0.00000 0.00214 0.00214 0.02235 D27 -3.12531 0.00006 0.00000 0.00212 0.00212 -3.12319 D28 -3.14068 0.00002 0.00000 0.00022 0.00022 -3.14046 D29 -0.00302 0.00002 0.00000 0.00020 0.00020 -0.00282 Item Value Threshold Converged? Maximum Force 0.022237 0.000450 NO RMS Force 0.005313 0.000300 NO Maximum Displacement 0.074020 0.001800 NO RMS Displacement 0.023786 0.001200 NO Predicted change in Energy=-2.148838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010610 0.009481 -0.027556 2 6 0 -0.002854 0.000555 1.307251 3 6 0 1.234119 -0.005259 2.169724 4 6 0 1.364272 -1.308900 3.003635 5 6 0 2.601245 -1.314714 3.866108 6 6 0 2.609001 -1.323640 5.200915 7 1 0 0.911831 0.034013 -0.605773 8 1 0 -0.936357 -0.003646 -0.598365 9 1 0 -0.950883 -0.023218 1.847984 10 1 0 2.124320 0.118717 1.540870 11 1 0 1.208917 0.843288 2.866269 12 1 0 1.389474 -2.157446 2.307090 13 1 0 0.474072 -1.432876 3.632489 14 1 0 3.549274 -1.290940 3.325376 15 1 0 1.686560 -1.348171 5.779132 16 1 0 3.534748 -1.310513 5.771724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334859 0.000000 3 C 2.525393 1.507978 0.000000 4 C 3.580020 2.541933 1.553006 0.000000 5 C 4.871950 3.880594 2.541933 1.507978 0.000000 6 C 5.998039 4.871950 3.580020 2.525393 1.334859 7 H 1.088960 2.120714 2.794423 3.877621 4.966981 8 H 1.087660 2.121984 3.517568 4.468890 5.845087 9 H 2.098293 1.091658 2.208637 2.889368 4.284671 10 H 2.651380 2.143223 1.096943 2.180698 2.772889 11 H 3.249107 2.146887 1.098107 2.162156 2.755944 12 H 3.479423 2.755944 2.162156 1.098107 2.146887 13 H 3.963740 2.772889 2.180698 1.096943 2.143223 14 H 5.060239 4.284671 2.889368 2.208637 1.091658 15 H 6.200099 4.966981 3.877621 2.794423 2.120714 16 H 6.924131 5.845087 4.468890 3.517568 2.121984 6 7 8 9 10 6 C 0.000000 7 H 6.200099 0.000000 8 H 6.924131 1.848587 0.000000 9 H 5.060239 3.081218 2.446469 0.000000 10 H 3.963740 2.466857 3.736180 3.093758 0.000000 11 H 3.479423 3.577466 4.162113 2.540172 1.766252 12 H 3.249107 3.676331 4.300002 3.200465 2.511576 13 H 2.651380 4.506247 4.683175 2.683671 3.083120 14 H 2.098293 4.915845 6.097028 4.903185 2.683671 15 H 1.088960 6.578575 7.025661 4.915845 4.506247 16 H 1.087660 7.025661 7.891559 6.097028 4.683175 11 12 13 14 15 11 H 0.000000 12 H 3.057726 0.000000 13 H 2.511576 1.766252 0.000000 14 H 3.200465 2.540172 3.093758 0.000000 15 H 3.676331 3.577466 2.466857 3.081218 0.000000 16 H 4.300002 4.162113 3.736180 2.446469 1.848587 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309805 0.666561 -2.614235 2 6 0 -1.302049 0.657634 -1.279429 3 6 0 -0.065076 0.651821 -0.416955 4 6 0 0.065076 -0.651821 0.416955 5 6 0 1.302049 -0.657634 1.279429 6 6 0 1.309805 -0.666561 2.614235 7 1 0 -0.387364 0.691092 -3.192453 8 1 0 -2.235553 0.653434 -3.185044 9 1 0 -2.250079 0.633861 -0.738696 10 1 0 0.825124 0.775796 -1.045809 11 1 0 -0.090278 1.500367 0.279589 12 1 0 0.090278 -1.500367 -0.279589 13 1 0 -0.825124 -0.775796 1.045809 14 1 0 2.250079 -0.633861 0.738696 15 1 0 0.387364 -0.691092 3.192453 16 1 0 2.235553 -0.653434 3.185044 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8734356 1.3405805 1.3224379 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4143141960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (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. 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) = -234.611620463 A.U. after 11 cycles Convg = 0.3912D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000531192 0.000098951 0.001028470 2 6 0.002070886 0.000110702 -0.000055612 3 6 -0.002393848 -0.002571988 -0.000720273 4 6 0.002393848 0.002571988 0.000720273 5 6 -0.002070886 -0.000110702 0.000055612 6 6 0.000531192 -0.000098951 -0.001028470 7 1 -0.000075249 -0.000065596 0.000433162 8 1 0.000271571 0.000153724 0.000521511 9 1 -0.000382251 -0.000205421 -0.000640706 10 1 0.000515502 0.000305125 0.000029203 11 1 0.000299656 0.000753886 0.000000345 12 1 -0.000299656 -0.000753886 -0.000000345 13 1 -0.000515502 -0.000305125 -0.000029203 14 1 0.000382251 0.000205421 0.000640706 15 1 0.000075249 0.000065596 -0.000433162 16 1 -0.000271571 -0.000153724 -0.000521511 ------------------------------------------------------------------- Cartesian Forces: Max 0.002571988 RMS 0.000928746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001976961 RMS 0.000580682 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.56D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-01 Eigenvalues --- 0.00230 0.00643 0.00646 0.01711 0.01711 Eigenvalues --- 0.03196 0.03196 0.03196 0.03198 0.04087 Eigenvalues --- 0.04088 0.05359 0.05417 0.09242 0.09252 Eigenvalues --- 0.12787 0.12806 0.15916 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21825 0.21955 Eigenvalues --- 0.22001 0.22004 0.27335 0.30815 0.31443 Eigenvalues --- 0.34870 0.35331 0.35392 0.35423 0.36367 Eigenvalues --- 0.36370 0.36647 0.36699 0.36808 0.37730 Eigenvalues --- 0.62871 0.671011000.000001000.000001000.00000 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=-1.01331847D-04. Quartic linear search produced a step of -0.01721. Iteration 1 RMS(Cart)= 0.00940224 RMS(Int)= 0.00003751 Iteration 2 RMS(Cart)= 0.00005170 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52252 -0.00198 -0.00060 -0.00175 -0.00236 2.52016 R2 2.05784 -0.00029 -0.00046 0.00024 -0.00023 2.05761 R3 2.05538 -0.00051 -0.00046 -0.00033 -0.00080 2.05458 R4 2.84966 -0.00185 0.00004 -0.00587 -0.00583 2.84383 R5 2.06293 0.00002 -0.00048 0.00110 0.00062 2.06355 R6 2.93476 -0.00149 -0.00001 -0.00530 -0.00531 2.92944 R7 2.07292 0.00044 -0.00040 0.00209 0.00169 2.07461 R8 2.07512 0.00058 -0.00041 0.00250 0.00209 2.07721 R9 2.84966 -0.00185 0.00004 -0.00587 -0.00583 2.84383 R10 2.07512 0.00058 -0.00041 0.00250 0.00209 2.07721 R11 2.07292 0.00044 -0.00040 0.00209 0.00169 2.07461 R12 2.52252 -0.00198 -0.00060 -0.00175 -0.00236 2.52016 R13 2.06293 0.00002 -0.00048 0.00110 0.00062 2.06355 R14 2.05784 -0.00029 -0.00046 0.00024 -0.00023 2.05761 R15 2.05538 -0.00051 -0.00046 -0.00033 -0.00080 2.05458 A1 2.12491 -0.00025 0.00002 -0.00156 -0.00154 2.12337 A2 2.12898 -0.00018 -0.00004 -0.00104 -0.00108 2.12790 A3 2.02929 0.00043 0.00001 0.00259 0.00261 2.03189 A4 2.18549 0.00002 -0.00013 0.00037 0.00024 2.18574 A5 2.08336 -0.00078 0.00009 -0.00493 -0.00484 2.07852 A6 2.01416 0.00076 0.00003 0.00462 0.00465 2.01881 A7 1.95961 0.00039 -0.00027 0.00347 0.00319 1.96281 A8 1.91492 0.00003 0.00007 0.00127 0.00134 1.91626 A9 1.91876 -0.00022 0.00001 -0.00118 -0.00117 1.91759 A10 1.91207 -0.00011 -0.00004 0.00024 0.00019 1.91226 A11 1.88597 0.00012 0.00009 0.00114 0.00123 1.88719 A12 1.87018 -0.00023 0.00016 -0.00537 -0.00521 1.86497 A13 1.95961 0.00039 -0.00027 0.00347 0.00319 1.96281 A14 1.88597 0.00012 0.00009 0.00114 0.00123 1.88719 A15 1.91207 -0.00011 -0.00004 0.00024 0.00019 1.91226 A16 1.91876 -0.00022 0.00001 -0.00118 -0.00117 1.91759 A17 1.91492 0.00003 0.00007 0.00127 0.00134 1.91626 A18 1.87018 -0.00023 0.00016 -0.00537 -0.00521 1.86497 A19 2.18549 0.00002 -0.00013 0.00037 0.00024 2.18574 A20 2.01416 0.00076 0.00003 0.00462 0.00465 2.01881 A21 2.08336 -0.00078 0.00009 -0.00493 -0.00484 2.07852 A22 2.12491 -0.00025 0.00002 -0.00156 -0.00154 2.12337 A23 2.12898 -0.00018 -0.00004 -0.00104 -0.00108 2.12790 A24 2.02929 0.00043 0.00001 0.00259 0.00261 2.03189 D1 -0.02235 0.00009 0.00004 0.00341 0.00344 -0.01892 D2 3.14046 0.00002 0.00000 -0.00012 -0.00011 3.14035 D3 3.12319 0.00017 0.00004 0.00588 0.00592 3.12910 D4 0.00282 0.00010 0.00000 0.00236 0.00237 0.00519 D5 -2.01434 -0.00010 0.00023 -0.01877 -0.01855 -2.03289 D6 0.11628 0.00004 0.00004 -0.01521 -0.01517 0.10110 D7 2.16875 -0.00036 0.00029 -0.02170 -0.02141 2.14734 D8 1.10678 -0.00005 0.00026 -0.01547 -0.01521 1.09156 D9 -3.04579 0.00010 0.00007 -0.01191 -0.01183 -3.05763 D10 -0.99332 -0.00030 0.00032 -0.01840 -0.01807 -1.01140 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 1.02260 -0.00005 0.00010 -0.00149 -0.00139 1.02121 D13 -1.00936 0.00022 -0.00012 0.00414 0.00402 -1.00534 D14 1.00936 -0.00022 0.00012 -0.00414 -0.00402 1.00534 D15 -1.10963 -0.00027 0.00022 -0.00564 -0.00542 -1.11505 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.02260 0.00005 -0.00010 0.00149 0.00139 -1.02121 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.10963 0.00027 -0.00022 0.00564 0.00542 1.11505 D20 2.01434 0.00010 -0.00023 0.01877 0.01855 2.03289 D21 -1.10678 0.00005 -0.00026 0.01547 0.01521 -1.09156 D22 -2.16875 0.00036 -0.00029 0.02170 0.02141 -2.14734 D23 0.99332 0.00030 -0.00032 0.01840 0.01807 1.01140 D24 -0.11628 -0.00004 -0.00004 0.01521 0.01517 -0.10110 D25 3.04579 -0.00010 -0.00007 0.01191 0.01183 3.05763 D26 0.02235 -0.00009 -0.00004 -0.00341 -0.00344 0.01892 D27 -3.12319 -0.00017 -0.00004 -0.00588 -0.00592 -3.12910 D28 -3.14046 -0.00002 0.00000 0.00012 0.00011 -3.14035 D29 -0.00282 -0.00010 0.00000 -0.00236 -0.00237 -0.00519 Item Value Threshold Converged? Maximum Force 0.001977 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025556 0.001800 NO RMS Displacement 0.009403 0.001200 NO Predicted change in Energy=-5.223137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011061 0.012758 -0.028057 2 6 0 -0.001284 -0.006089 1.305387 3 6 0 1.234231 -0.010261 2.164564 4 6 0 1.364160 -1.303897 3.008795 5 6 0 2.599675 -1.308070 3.867972 6 6 0 2.609452 -1.326916 5.201416 7 1 0 0.911220 0.044466 -0.605956 8 1 0 -0.937919 0.003280 -0.596325 9 1 0 -0.951324 -0.036742 1.842898 10 1 0 2.125479 0.108724 1.534671 11 1 0 1.213620 0.846621 2.852749 12 1 0 1.384771 -2.160779 2.320610 13 1 0 0.472912 -1.422883 3.638688 14 1 0 3.549715 -1.277417 3.330461 15 1 0 1.687172 -1.358624 5.779315 16 1 0 3.536310 -1.317438 5.769684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333612 0.000000 3 C 2.521679 1.504892 0.000000 4 C 3.584310 2.539753 1.550194 0.000000 5 C 4.872327 3.876466 2.539753 1.504892 0.000000 6 C 6.000766 4.872327 3.584310 2.521679 1.333612 7 H 1.088841 2.118596 2.789824 3.884542 4.969535 8 H 1.087238 2.119878 3.512966 4.472714 5.845012 9 H 2.094521 1.091986 2.209257 2.885561 4.280980 10 H 2.648798 2.142166 1.097837 2.179024 2.770643 11 H 3.239477 2.144163 1.099213 2.161421 2.755815 12 H 3.491253 2.755815 2.161421 1.099213 2.144163 13 H 3.967406 2.770643 2.179024 1.097837 2.142166 14 H 5.061947 4.280980 2.885561 2.209257 1.091986 15 H 6.204051 4.969535 3.884542 2.789824 2.118596 16 H 6.925826 5.845012 4.472714 3.512966 2.119878 6 7 8 9 10 6 C 0.000000 7 H 6.204051 0.000000 8 H 6.925826 1.849622 0.000000 9 H 5.061947 3.077751 2.439589 0.000000 10 H 3.967406 2.461878 3.733185 3.095623 0.000000 11 H 3.491253 3.563361 4.151681 2.546980 1.764457 12 H 3.239477 3.694881 4.311213 3.193287 2.513363 13 H 2.648798 4.512453 4.686120 2.678562 3.082805 14 H 2.094521 4.919798 6.099073 4.900149 2.678562 15 H 1.088841 6.583499 7.028135 4.919798 4.512453 16 H 1.087238 7.028135 7.892344 6.099073 4.686120 11 12 13 14 15 11 H 0.000000 12 H 3.058908 0.000000 13 H 2.513363 1.764457 0.000000 14 H 3.193287 2.546980 3.095623 0.000000 15 H 3.694881 3.563361 2.461878 3.077751 0.000000 16 H 4.311213 4.151681 3.733185 2.439589 1.849622 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310256 0.669837 -2.614736 2 6 0 -1.300480 0.650990 -1.281293 3 6 0 -0.064965 0.646818 -0.422115 4 6 0 0.064965 -0.646818 0.422115 5 6 0 1.300480 -0.650990 1.281293 6 6 0 1.310256 -0.669837 2.614736 7 1 0 -0.387976 0.701545 -3.192636 8 1 0 -2.237114 0.660359 -3.183005 9 1 0 -2.250519 0.620337 -0.743781 10 1 0 0.826284 0.765804 -1.052008 11 1 0 -0.085576 1.503700 0.266069 12 1 0 0.085576 -1.503700 -0.266069 13 1 0 -0.826284 -0.765804 1.052008 14 1 0 2.250519 -0.620337 0.743781 15 1 0 0.387976 -0.701545 3.192636 16 1 0 2.237114 -0.660359 3.183005 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0222101 1.3405408 1.3216038 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5587208876 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (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. 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) = -234.611690150 A.U. after 9 cycles Convg = 0.8745D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174989 0.000197215 -0.000160229 2 6 0.000416309 0.000093959 0.000127708 3 6 -0.000653646 -0.000888889 -0.000055839 4 6 0.000653646 0.000888889 0.000055839 5 6 -0.000416309 -0.000093959 -0.000127708 6 6 0.000174989 -0.000197215 0.000160229 7 1 -0.000142682 -0.000073334 0.000147418 8 1 0.000172158 0.000033105 0.000191283 9 1 0.000037969 -0.000157224 -0.000209365 10 1 0.000003042 0.000084728 0.000050288 11 1 0.000150966 0.000201913 -0.000086911 12 1 -0.000150966 -0.000201913 0.000086911 13 1 -0.000003042 -0.000084728 -0.000050288 14 1 -0.000037969 0.000157224 0.000209365 15 1 0.000142682 0.000073334 -0.000147418 16 1 -0.000172158 -0.000033105 -0.000191283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888889 RMS 0.000272316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000403077 RMS 0.000142912 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.33D+00 RLast= 6.31D-02 DXMaxT set to 3.38D-01 Eigenvalues --- 0.00230 0.00458 0.00646 0.01700 0.01705 Eigenvalues --- 0.03141 0.03196 0.03196 0.03216 0.04057 Eigenvalues --- 0.04058 0.05014 0.05405 0.09183 0.09292 Eigenvalues --- 0.12814 0.12886 0.15618 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21257 0.21947 Eigenvalues --- 0.22000 0.22027 0.27193 0.31443 0.31882 Eigenvalues --- 0.35070 0.35331 0.35423 0.35485 0.36367 Eigenvalues --- 0.36434 0.36647 0.36715 0.36808 0.37366 Eigenvalues --- 0.62871 0.681471000.000001000.000001000.00000 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=-1.65359972D-05. Quartic linear search produced a step of 0.52994. Iteration 1 RMS(Cart)= 0.01212701 RMS(Int)= 0.00005185 Iteration 2 RMS(Cart)= 0.00007349 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52016 -0.00017 -0.00125 0.00090 -0.00035 2.51981 R2 2.05761 -0.00020 -0.00012 -0.00042 -0.00054 2.05707 R3 2.05458 -0.00025 -0.00042 -0.00041 -0.00083 2.05375 R4 2.84383 -0.00031 -0.00309 0.00063 -0.00246 2.84137 R5 2.06355 -0.00013 0.00033 -0.00046 -0.00013 2.06342 R6 2.92944 -0.00040 -0.00282 -0.00026 -0.00307 2.92637 R7 2.07461 -0.00002 0.00090 -0.00042 0.00047 2.07509 R8 2.07721 0.00010 0.00111 -0.00006 0.00104 2.07826 R9 2.84383 -0.00031 -0.00309 0.00063 -0.00246 2.84137 R10 2.07721 0.00010 0.00111 -0.00006 0.00104 2.07826 R11 2.07461 -0.00002 0.00090 -0.00042 0.00047 2.07509 R12 2.52016 -0.00017 -0.00125 0.00090 -0.00035 2.51981 R13 2.06355 -0.00013 0.00033 -0.00046 -0.00013 2.06342 R14 2.05761 -0.00020 -0.00012 -0.00042 -0.00054 2.05707 R15 2.05458 -0.00025 -0.00042 -0.00041 -0.00083 2.05375 A1 2.12337 -0.00002 -0.00081 0.00037 -0.00044 2.12293 A2 2.12790 -0.00006 -0.00057 -0.00016 -0.00074 2.12717 A3 2.03189 0.00008 0.00138 -0.00020 0.00118 2.03307 A4 2.18574 0.00015 0.00013 0.00105 0.00118 2.18691 A5 2.07852 -0.00024 -0.00256 -0.00036 -0.00292 2.07560 A6 2.01881 0.00009 0.00246 -0.00069 0.00178 2.02058 A7 1.96281 0.00033 0.00169 0.00210 0.00378 1.96659 A8 1.91626 -0.00012 0.00071 -0.00111 -0.00040 1.91586 A9 1.91759 -0.00011 -0.00062 -0.00009 -0.00072 1.91687 A10 1.91226 -0.00003 0.00010 0.00041 0.00051 1.91277 A11 1.88719 -0.00004 0.00065 -0.00020 0.00045 1.88764 A12 1.86497 -0.00006 -0.00276 -0.00127 -0.00403 1.86094 A13 1.96281 0.00033 0.00169 0.00210 0.00378 1.96659 A14 1.88719 -0.00004 0.00065 -0.00020 0.00045 1.88764 A15 1.91226 -0.00003 0.00010 0.00041 0.00051 1.91277 A16 1.91759 -0.00011 -0.00062 -0.00009 -0.00072 1.91687 A17 1.91626 -0.00012 0.00071 -0.00111 -0.00040 1.91586 A18 1.86497 -0.00006 -0.00276 -0.00127 -0.00403 1.86094 A19 2.18574 0.00015 0.00013 0.00105 0.00118 2.18691 A20 2.01881 0.00009 0.00246 -0.00069 0.00178 2.02058 A21 2.07852 -0.00024 -0.00256 -0.00036 -0.00292 2.07560 A22 2.12337 -0.00002 -0.00081 0.00037 -0.00044 2.12293 A23 2.12790 -0.00006 -0.00057 -0.00016 -0.00074 2.12717 A24 2.03189 0.00008 0.00138 -0.00020 0.00118 2.03307 D1 -0.01892 0.00007 0.00182 0.00250 0.00432 -0.01460 D2 3.14035 0.00005 -0.00006 0.00207 0.00202 -3.14082 D3 3.12910 0.00004 0.00313 0.00013 0.00326 3.13236 D4 0.00519 0.00002 0.00125 -0.00030 0.00096 0.00615 D5 -2.03289 -0.00009 -0.00983 -0.01308 -0.02292 -2.05581 D6 0.10110 0.00001 -0.00804 -0.01191 -0.01995 0.08116 D7 2.14734 -0.00019 -0.01135 -0.01416 -0.02551 2.12183 D8 1.09156 -0.00007 -0.00806 -0.01266 -0.02072 1.07084 D9 -3.05763 0.00003 -0.00627 -0.01148 -0.01775 -3.07538 D10 -1.01140 -0.00018 -0.00958 -0.01374 -0.02331 -1.03471 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02121 -0.00005 -0.00074 -0.00109 -0.00183 1.01938 D13 -1.00534 0.00006 0.00213 0.00031 0.00245 -1.00289 D14 1.00534 -0.00006 -0.00213 -0.00031 -0.00245 1.00289 D15 -1.11505 -0.00011 -0.00287 -0.00140 -0.00427 -1.11932 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.02121 0.00005 0.00074 0.00109 0.00183 -1.01938 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.11505 0.00011 0.00287 0.00140 0.00427 1.11932 D20 2.03289 0.00009 0.00983 0.01308 0.02292 2.05581 D21 -1.09156 0.00007 0.00806 0.01266 0.02072 -1.07084 D22 -2.14734 0.00019 0.01135 0.01416 0.02551 -2.12183 D23 1.01140 0.00018 0.00958 0.01374 0.02331 1.03471 D24 -0.10110 -0.00001 0.00804 0.01191 0.01995 -0.08116 D25 3.05763 -0.00003 0.00627 0.01148 0.01775 3.07538 D26 0.01892 -0.00007 -0.00182 -0.00250 -0.00432 0.01460 D27 -3.12910 -0.00004 -0.00313 -0.00013 -0.00326 -3.13236 D28 -3.14035 -0.00005 0.00006 -0.00207 -0.00202 3.14082 D29 -0.00519 -0.00002 -0.00125 0.00030 -0.00096 -0.00615 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.031886 0.001800 NO RMS Displacement 0.012119 0.001200 NO Predicted change in Energy=-1.804064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013044 0.018919 -0.032337 2 6 0 -0.000362 -0.012645 1.300656 3 6 0 1.234846 -0.015513 2.157997 4 6 0 1.363545 -1.298645 3.015362 5 6 0 2.598753 -1.301514 3.872703 6 6 0 2.611436 -1.333078 5.205696 7 1 0 0.907902 0.059323 -0.611283 8 1 0 -0.941092 0.010682 -0.597835 9 1 0 -0.950601 -0.053616 1.836986 10 1 0 2.125891 0.095999 1.526014 11 1 0 1.220032 0.849887 2.836486 12 1 0 1.378360 -2.164045 2.336873 13 1 0 0.472501 -1.410157 3.647345 14 1 0 3.548992 -1.260543 3.336373 15 1 0 1.690489 -1.373481 5.784642 16 1 0 3.539484 -1.324840 5.771194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333427 0.000000 3 C 2.521107 1.503589 0.000000 4 C 3.594362 2.540522 1.548569 0.000000 5 C 4.879996 3.877113 2.540522 1.503589 0.000000 6 C 6.012718 4.879996 3.594362 2.521107 1.333427 7 H 1.088555 2.117931 2.789517 3.899261 4.981664 8 H 1.086798 2.118912 3.511411 4.481170 5.851331 9 H 2.092520 1.091917 2.209226 2.879920 4.277769 10 H 2.647535 2.140920 1.098088 2.178155 2.771928 11 H 3.231273 2.142917 1.099765 2.160736 2.757380 12 H 3.509201 2.757380 2.160736 1.099765 2.142917 13 H 3.977193 2.771928 2.178155 1.098088 2.140920 14 H 5.066886 4.277769 2.879920 2.209226 1.091917 15 H 6.219167 4.981664 3.899261 2.789517 2.117931 16 H 6.935929 5.851331 4.481170 3.511411 2.118912 6 7 8 9 10 6 C 0.000000 7 H 6.219167 0.000000 8 H 6.935929 1.849683 0.000000 9 H 5.066886 3.075842 2.435689 0.000000 10 H 3.977193 2.460260 3.731541 3.095785 0.000000 11 H 3.509201 3.550989 4.143583 2.554792 1.762459 12 H 3.231273 3.722408 4.326870 3.182429 2.514775 13 H 2.647535 4.526019 4.694527 2.672606 3.082572 14 H 2.092520 4.929644 6.103676 4.893993 2.672606 15 H 1.088555 6.601001 7.041103 4.929644 4.526019 16 H 1.086798 7.041103 7.900868 6.103676 4.694527 11 12 13 14 15 11 H 0.000000 12 H 3.059161 0.000000 13 H 2.514775 1.762459 0.000000 14 H 3.182429 2.554792 3.095785 0.000000 15 H 3.722408 3.550989 2.460260 3.075842 0.000000 16 H 4.326870 4.143583 3.731541 2.435689 1.849683 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312240 0.675998 -2.619016 2 6 0 -1.299558 0.644434 -1.286023 3 6 0 -0.064349 0.641566 -0.428682 4 6 0 0.064349 -0.641566 0.428682 5 6 0 1.299558 -0.644434 1.286023 6 6 0 1.312240 -0.675998 2.619016 7 1 0 -0.391294 0.716402 -3.197962 8 1 0 -2.240288 0.667761 -3.184515 9 1 0 -2.249796 0.603464 -0.749693 10 1 0 0.826695 0.753078 -1.060665 11 1 0 -0.079164 1.506966 0.249806 12 1 0 0.079164 -1.506966 -0.249806 13 1 0 -0.826695 -0.753078 1.060665 14 1 0 2.249796 -0.603464 0.749693 15 1 0 0.391294 -0.716402 3.197962 16 1 0 2.240288 -0.667761 3.184515 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1965326 1.3368530 1.3170236 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5357874400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (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) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (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. 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) = -234.611711100 A.U. after 9 cycles Convg = 0.4354D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125929 0.000077509 -0.000091926 2 6 -0.000352499 -0.000093989 -0.000069718 3 6 0.000405194 0.000166681 0.000221448 4 6 -0.000405194 -0.000166681 -0.000221448 5 6 0.000352499 0.000093989 0.000069718 6 6 -0.000125929 -0.000077509 0.000091926 7 1 -0.000032611 -0.000017524 -0.000040909 8 1 -0.000019023 0.000022774 -0.000025562 9 1 0.000082298 -0.000056365 0.000075828 10 1 -0.000085171 -0.000070435 -0.000002834 11 1 -0.000046007 -0.000029742 -0.000066894 12 1 0.000046007 0.000029742 0.000066894 13 1 0.000085171 0.000070435 0.000002834 14 1 -0.000082298 0.000056365 -0.000075828 15 1 0.000032611 0.000017524 0.000040909 16 1 0.000019023 -0.000022774 0.000025562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405194 RMS 0.000136816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000241792 RMS 0.000065612 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.16D+00 RLast= 7.73D-02 DXMaxT set to 3.38D-01 Eigenvalues --- 0.00230 0.00319 0.00646 0.01689 0.01701 Eigenvalues --- 0.03122 0.03196 0.03196 0.03218 0.04026 Eigenvalues --- 0.04029 0.05393 0.05425 0.09199 0.09335 Eigenvalues --- 0.12842 0.12914 0.15952 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16855 0.21762 0.21943 Eigenvalues --- 0.22000 0.22054 0.27217 0.31443 0.33688 Eigenvalues --- 0.35277 0.35331 0.35423 0.35811 0.36367 Eigenvalues --- 0.36525 0.36647 0.36762 0.36808 0.37461 Eigenvalues --- 0.62871 0.695861000.000001000.000001000.00000 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=-3.79806294D-06. Quartic linear search produced a step of 0.20718. Iteration 1 RMS(Cart)= 0.00561991 RMS(Int)= 0.00001058 Iteration 2 RMS(Cart)= 0.00001556 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51981 0.00016 -0.00007 0.00017 0.00010 2.51991 R2 2.05707 0.00000 -0.00011 0.00006 -0.00005 2.05702 R3 2.05375 0.00003 -0.00017 0.00015 -0.00003 2.05372 R4 2.84137 0.00024 -0.00051 0.00066 0.00015 2.84152 R5 2.06342 -0.00003 -0.00003 -0.00001 -0.00003 2.06339 R6 2.92637 0.00000 -0.00064 -0.00011 -0.00075 2.92562 R7 2.07509 -0.00007 0.00010 -0.00012 -0.00002 2.07506 R8 2.07826 -0.00006 0.00022 -0.00012 0.00010 2.07835 R9 2.84137 0.00024 -0.00051 0.00066 0.00015 2.84152 R10 2.07826 -0.00006 0.00022 -0.00012 0.00010 2.07835 R11 2.07509 -0.00007 0.00010 -0.00012 -0.00002 2.07506 R12 2.51981 0.00016 -0.00007 0.00017 0.00010 2.51991 R13 2.06342 -0.00003 -0.00003 -0.00001 -0.00003 2.06339 R14 2.05707 0.00000 -0.00011 0.00006 -0.00005 2.05702 R15 2.05375 0.00003 -0.00017 0.00015 -0.00003 2.05372 A1 2.12293 0.00006 -0.00009 0.00035 0.00026 2.12319 A2 2.12717 -0.00002 -0.00015 -0.00012 -0.00027 2.12690 A3 2.03307 -0.00005 0.00024 -0.00024 0.00001 2.03308 A4 2.18691 -0.00002 0.00024 -0.00018 0.00006 2.18697 A5 2.07560 0.00012 -0.00061 0.00076 0.00015 2.07575 A6 2.02058 -0.00010 0.00037 -0.00056 -0.00019 2.02039 A7 1.96659 -0.00005 0.00078 -0.00053 0.00025 1.96684 A8 1.91586 -0.00001 -0.00008 -0.00012 -0.00021 1.91565 A9 1.91687 -0.00002 -0.00015 -0.00038 -0.00053 1.91635 A10 1.91277 0.00002 0.00011 0.00015 0.00025 1.91303 A11 1.88764 0.00003 0.00009 0.00029 0.00039 1.88802 A12 1.86094 0.00002 -0.00083 0.00066 -0.00017 1.86076 A13 1.96659 -0.00005 0.00078 -0.00053 0.00025 1.96684 A14 1.88764 0.00003 0.00009 0.00029 0.00039 1.88802 A15 1.91277 0.00002 0.00011 0.00015 0.00025 1.91303 A16 1.91687 -0.00002 -0.00015 -0.00038 -0.00053 1.91635 A17 1.91586 -0.00001 -0.00008 -0.00012 -0.00021 1.91565 A18 1.86094 0.00002 -0.00083 0.00066 -0.00017 1.86076 A19 2.18691 -0.00002 0.00024 -0.00018 0.00006 2.18697 A20 2.02058 -0.00010 0.00037 -0.00056 -0.00019 2.02039 A21 2.07560 0.00012 -0.00061 0.00076 0.00015 2.07575 A22 2.12293 0.00006 -0.00009 0.00035 0.00026 2.12319 A23 2.12717 -0.00002 -0.00015 -0.00012 -0.00027 2.12690 A24 2.03307 -0.00005 0.00024 -0.00024 0.00001 2.03308 D1 -0.01460 0.00003 0.00089 0.00116 0.00205 -0.01255 D2 -3.14082 0.00001 0.00042 -0.00038 0.00003 -3.14078 D3 3.13236 0.00003 0.00068 0.00170 0.00237 3.13474 D4 0.00615 0.00001 0.00020 0.00016 0.00036 0.00650 D5 -2.05581 -0.00005 -0.00475 -0.00630 -0.01105 -2.06686 D6 0.08116 -0.00005 -0.00413 -0.00656 -0.01070 0.07046 D7 2.12183 -0.00004 -0.00528 -0.00605 -0.01134 2.11049 D8 1.07084 -0.00002 -0.00429 -0.00479 -0.00909 1.06175 D9 -3.07538 -0.00003 -0.00368 -0.00506 -0.00873 -3.08411 D10 -1.03471 -0.00002 -0.00483 -0.00455 -0.00937 -1.04408 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.01938 0.00003 -0.00038 0.00062 0.00024 1.01962 D13 -1.00289 -0.00002 0.00051 -0.00042 0.00009 -1.00280 D14 1.00289 0.00002 -0.00051 0.00042 -0.00009 1.00280 D15 -1.11932 0.00005 -0.00089 0.00103 0.00014 -1.11918 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -1.01938 -0.00003 0.00038 -0.00062 -0.00024 -1.01962 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.11932 -0.00005 0.00089 -0.00103 -0.00014 1.11918 D20 2.05581 0.00005 0.00475 0.00630 0.01105 2.06686 D21 -1.07084 0.00002 0.00429 0.00479 0.00909 -1.06175 D22 -2.12183 0.00004 0.00528 0.00605 0.01134 -2.11049 D23 1.03471 0.00002 0.00483 0.00455 0.00937 1.04408 D24 -0.08116 0.00005 0.00413 0.00656 0.01070 -0.07046 D25 3.07538 0.00003 0.00368 0.00506 0.00873 3.08411 D26 0.01460 -0.00003 -0.00089 -0.00116 -0.00205 0.01255 D27 -3.13236 -0.00003 -0.00068 -0.00170 -0.00237 -3.13474 D28 3.14082 -0.00001 -0.00042 0.00038 -0.00003 3.14078 D29 -0.00615 -0.00001 -0.00020 -0.00016 -0.00036 -0.00650 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.015028 0.001800 NO RMS Displacement 0.005619 0.001200 NO Predicted change in Energy=-2.542087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013812 0.021474 -0.034334 2 6 0 -0.000076 -0.016065 1.298547 3 6 0 1.235740 -0.017571 2.155156 4 6 0 1.362651 -1.296588 3.018203 5 6 0 2.598467 -1.298094 3.874812 6 6 0 2.612204 -1.335633 5.207693 7 1 0 0.906440 0.066505 -0.613988 8 1 0 -0.942406 0.014034 -0.598919 9 1 0 -0.949726 -0.061568 1.835515 10 1 0 2.126445 0.089597 1.521963 11 1 0 1.222773 0.851306 2.829307 12 1 0 1.375619 -2.165464 2.344052 13 1 0 0.471947 -1.403756 3.651396 14 1 0 3.548118 -1.252591 3.337844 15 1 0 1.691951 -1.380664 5.787347 16 1 0 3.540797 -1.328193 5.772278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333480 0.000000 3 C 2.521264 1.503670 0.000000 4 C 3.598599 2.540469 1.548174 0.000000 5 C 4.883307 3.877263 2.540469 1.503670 0.000000 6 C 6.018018 4.883307 3.598599 2.521264 1.333480 7 H 1.088528 2.118107 2.789922 3.906272 4.987426 8 H 1.086783 2.118789 3.511446 4.484929 5.854377 9 H 2.092645 1.091898 2.209156 2.875954 4.275208 10 H 2.647149 2.140833 1.098077 2.177986 2.772074 11 H 3.227724 2.142643 1.099816 2.160716 2.757813 12 H 3.517092 2.757813 2.160716 1.099816 2.142643 13 H 3.981438 2.772074 2.177986 1.098077 2.140833 14 H 5.067758 4.275208 2.875954 2.209156 1.091898 15 H 6.226362 4.987426 3.906272 2.789922 2.118107 16 H 6.940720 5.854377 4.484929 3.511446 2.118789 6 7 8 9 10 6 C 0.000000 7 H 6.226362 0.000000 8 H 6.940720 1.849652 0.000000 9 H 5.067758 3.076008 2.435618 0.000000 10 H 3.981438 2.459925 3.731178 3.095802 0.000000 11 H 3.517092 3.545739 4.140261 2.557482 1.762377 12 H 3.227724 3.735213 4.334112 3.176825 2.514930 13 H 2.647149 4.532544 4.698479 2.668342 3.082524 14 H 2.092645 4.933097 6.104690 4.889389 2.668342 15 H 1.088528 6.609722 7.047653 4.933097 4.532544 16 H 1.086783 7.047653 7.905241 6.104690 4.698479 11 12 13 14 15 11 H 0.000000 12 H 3.059369 0.000000 13 H 2.514930 1.762377 0.000000 14 H 3.176825 2.557482 3.095802 0.000000 15 H 3.735213 3.545739 2.459925 3.076008 0.000000 16 H 4.334112 4.140261 3.731178 2.435618 1.849652 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313008 0.678553 -2.621013 2 6 0 -1.299271 0.641014 -1.288133 3 6 0 -0.063455 0.639509 -0.431523 4 6 0 0.063455 -0.639509 0.431523 5 6 0 1.299271 -0.641014 1.288133 6 6 0 1.313008 -0.678553 2.621013 7 1 0 -0.392755 0.723585 -3.200668 8 1 0 -2.241602 0.671114 -3.185598 9 1 0 -2.248922 0.595511 -0.751165 10 1 0 0.827249 0.746676 -1.064717 11 1 0 -0.076423 1.508385 0.242628 12 1 0 0.076423 -1.508385 -0.242628 13 1 0 -0.827249 -0.746676 1.064717 14 1 0 2.248922 -0.595511 0.751165 15 1 0 0.392755 -0.723585 3.200668 16 1 0 2.241602 -0.671114 3.185598 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2649190 1.3352811 1.3149951 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5066813582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (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. SCF Done: E(RB+HF-LYP) = -234.611714534 A.U. after 8 cycles Convg = 0.4933D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076706 0.000051556 -0.000005345 2 6 -0.000278228 -0.000011184 -0.000127407 3 6 0.000325332 0.000193245 0.000132815 4 6 -0.000325332 -0.000193245 -0.000132815 5 6 0.000278228 0.000011184 0.000127407 6 6 -0.000076706 -0.000051556 0.000005345 7 1 -0.000015326 -0.000012080 -0.000029186 8 1 -0.000022744 -0.000012296 -0.000044848 9 1 0.000060258 -0.000035107 0.000065739 10 1 -0.000070846 -0.000053746 -0.000001066 11 1 -0.000046350 -0.000049819 -0.000034863 12 1 0.000046350 0.000049819 0.000034863 13 1 0.000070846 0.000053746 0.000001066 14 1 -0.000060258 0.000035107 -0.000065739 15 1 0.000015326 0.000012080 0.000029186 16 1 0.000022744 0.000012296 0.000044848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325332 RMS 0.000109927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000222062 RMS 0.000052804 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.35D+00 RLast= 3.53D-02 DXMaxT set to 3.38D-01 Eigenvalues --- 0.00230 0.00235 0.00646 0.01702 0.01735 Eigenvalues --- 0.03135 0.03196 0.03196 0.03275 0.04024 Eigenvalues --- 0.04026 0.05346 0.05391 0.09199 0.09339 Eigenvalues --- 0.12844 0.12914 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16034 0.16238 0.21742 0.21943 Eigenvalues --- 0.22000 0.22074 0.27498 0.31443 0.32589 Eigenvalues --- 0.35119 0.35331 0.35423 0.35452 0.36367 Eigenvalues --- 0.36416 0.36647 0.36705 0.36808 0.37808 Eigenvalues --- 0.62871 0.686951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.42367735D-07. Quartic linear search produced a step of 0.54286. Iteration 1 RMS(Cart)= 0.00325316 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51991 0.00008 0.00005 -0.00001 0.00004 2.51995 R2 2.05702 0.00000 -0.00003 0.00000 -0.00003 2.05699 R3 2.05372 0.00004 -0.00001 0.00010 0.00008 2.05381 R4 2.84152 0.00022 0.00008 0.00061 0.00069 2.84222 R5 2.06339 -0.00002 -0.00002 -0.00006 -0.00007 2.06331 R6 2.92562 0.00009 -0.00041 0.00043 0.00002 2.92564 R7 2.07506 -0.00006 -0.00001 -0.00016 -0.00017 2.07490 R8 2.07835 -0.00006 0.00005 -0.00017 -0.00012 2.07823 R9 2.84152 0.00022 0.00008 0.00061 0.00069 2.84222 R10 2.07835 -0.00006 0.00005 -0.00017 -0.00012 2.07823 R11 2.07506 -0.00006 -0.00001 -0.00016 -0.00017 2.07490 R12 2.51991 0.00008 0.00005 -0.00001 0.00004 2.51995 R13 2.06339 -0.00002 -0.00002 -0.00006 -0.00007 2.06331 R14 2.05702 0.00000 -0.00003 0.00000 -0.00003 2.05699 R15 2.05372 0.00004 -0.00001 0.00010 0.00008 2.05381 A1 2.12319 0.00002 0.00014 0.00003 0.00018 2.12337 A2 2.12690 0.00002 -0.00015 0.00018 0.00003 2.12693 A3 2.03308 -0.00004 0.00001 -0.00021 -0.00021 2.03288 A4 2.18697 -0.00001 0.00003 -0.00007 -0.00004 2.18693 A5 2.07575 0.00010 0.00008 0.00049 0.00057 2.07632 A6 2.02039 -0.00008 -0.00010 -0.00042 -0.00053 2.01986 A7 1.96684 -0.00002 0.00014 -0.00022 -0.00009 1.96675 A8 1.91565 -0.00001 -0.00011 -0.00012 -0.00024 1.91542 A9 1.91635 -0.00001 -0.00029 -0.00013 -0.00041 1.91593 A10 1.91303 0.00001 0.00014 -0.00001 0.00013 1.91316 A11 1.88802 0.00001 0.00021 -0.00002 0.00019 1.88821 A12 1.86076 0.00003 -0.00009 0.00055 0.00045 1.86122 A13 1.96684 -0.00002 0.00014 -0.00022 -0.00009 1.96675 A14 1.88802 0.00001 0.00021 -0.00002 0.00019 1.88821 A15 1.91303 0.00001 0.00014 -0.00001 0.00013 1.91316 A16 1.91635 -0.00001 -0.00029 -0.00013 -0.00041 1.91593 A17 1.91565 -0.00001 -0.00011 -0.00012 -0.00024 1.91542 A18 1.86076 0.00003 -0.00009 0.00055 0.00045 1.86122 A19 2.18697 -0.00001 0.00003 -0.00007 -0.00004 2.18693 A20 2.02039 -0.00008 -0.00010 -0.00042 -0.00053 2.01986 A21 2.07575 0.00010 0.00008 0.00049 0.00057 2.07632 A22 2.12319 0.00002 0.00014 0.00003 0.00018 2.12337 A23 2.12690 0.00002 -0.00015 0.00018 0.00003 2.12693 A24 2.03308 -0.00004 0.00001 -0.00021 -0.00021 2.03288 D1 -0.01255 0.00001 0.00111 -0.00018 0.00093 -0.01161 D2 -3.14078 0.00001 0.00002 0.00069 0.00071 -3.14007 D3 3.13474 -0.00001 0.00129 -0.00111 0.00018 3.13492 D4 0.00650 -0.00001 0.00019 -0.00023 -0.00004 0.00646 D5 -2.06686 -0.00001 -0.00600 -0.00014 -0.00613 -2.07299 D6 0.07046 -0.00002 -0.00581 -0.00039 -0.00620 0.06426 D7 2.11049 0.00000 -0.00615 0.00013 -0.00603 2.10447 D8 1.06175 -0.00002 -0.00493 -0.00098 -0.00591 1.05584 D9 -3.08411 -0.00003 -0.00474 -0.00123 -0.00597 -3.09009 D10 -1.04408 0.00000 -0.00509 -0.00072 -0.00581 -1.04989 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.01962 0.00002 0.00013 0.00032 0.00045 1.02006 D13 -1.00280 -0.00002 0.00005 -0.00032 -0.00027 -1.00307 D14 1.00280 0.00002 -0.00005 0.00032 0.00027 1.00307 D15 -1.11918 0.00004 0.00008 0.00064 0.00071 -1.11846 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.01962 -0.00002 -0.00013 -0.00032 -0.00045 -1.02006 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.11918 -0.00004 -0.00008 -0.00064 -0.00071 1.11846 D20 2.06686 0.00001 0.00600 0.00014 0.00613 2.07299 D21 -1.06175 0.00002 0.00493 0.00098 0.00591 -1.05584 D22 -2.11049 0.00000 0.00615 -0.00013 0.00603 -2.10447 D23 1.04408 0.00000 0.00509 0.00072 0.00581 1.04989 D24 -0.07046 0.00002 0.00581 0.00039 0.00620 -0.06426 D25 3.08411 0.00003 0.00474 0.00123 0.00597 3.09009 D26 0.01255 -0.00001 -0.00111 0.00018 -0.00093 0.01161 D27 -3.13474 0.00001 -0.00129 0.00111 -0.00018 -3.13492 D28 3.14078 -0.00001 -0.00002 -0.00069 -0.00071 3.14007 D29 -0.00650 0.00001 -0.00019 0.00023 0.00004 -0.00646 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.008884 0.001800 NO RMS Displacement 0.003253 0.001200 NO Predicted change in Energy=-9.095606D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014312 0.023234 -0.035532 2 6 0 0.000002 -0.017591 1.297267 3 6 0 1.236474 -0.018563 2.153572 4 6 0 1.361918 -1.295595 3.019787 5 6 0 2.598390 -1.296568 3.876092 6 6 0 2.612703 -1.337393 5.208891 7 1 0 0.905538 0.070826 -0.615589 8 1 0 -0.943120 0.015365 -0.599843 9 1 0 -0.949013 -0.066269 1.835000 10 1 0 2.126836 0.085731 1.519574 11 1 0 1.224500 0.852068 2.825368 12 1 0 1.373892 -2.166227 2.347991 13 1 0 0.471556 -1.399889 3.653785 14 1 0 3.547404 -1.247889 3.338359 15 1 0 1.692853 -1.384985 5.788948 16 1 0 3.541511 -1.329524 5.773202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333500 0.000000 3 C 2.521584 1.504035 0.000000 4 C 3.601151 2.540706 1.548184 0.000000 5 C 4.885580 3.877853 2.540706 1.504035 0.000000 6 C 6.021335 4.885580 3.601151 2.521584 1.333500 7 H 1.088511 2.118214 2.790298 3.910415 4.991063 8 H 1.086827 2.118866 3.511848 4.487041 5.856403 9 H 2.092980 1.091859 2.209099 2.873215 4.273612 10 H 2.647030 2.140915 1.097988 2.178027 2.772416 11 H 3.225890 2.142614 1.099751 2.160820 2.758303 12 H 3.521652 2.758303 2.160820 1.099751 2.142614 13 H 3.984019 2.772416 2.178027 1.097988 2.140915 14 H 5.068009 4.273612 2.873215 2.209099 1.091859 15 H 6.230735 4.991063 3.910415 2.790298 2.118214 16 H 6.943718 5.856403 4.487041 3.511848 2.118866 6 7 8 9 10 6 C 0.000000 7 H 6.230735 0.000000 8 H 6.943718 1.849557 0.000000 9 H 5.068009 3.076287 2.436218 0.000000 10 H 3.984019 2.459819 3.731153 3.095714 0.000000 11 H 3.521652 3.542917 4.138927 2.558971 1.762550 12 H 3.225890 3.742535 4.337927 3.173148 2.514859 13 H 2.647030 4.536398 4.700810 2.665434 3.082512 14 H 2.092980 4.934792 6.104921 4.886112 2.665434 15 H 1.088511 6.614934 7.051666 4.934792 4.536398 16 H 1.086827 7.051666 7.907993 6.104921 4.700810 11 12 13 14 15 11 H 0.000000 12 H 3.059463 0.000000 13 H 2.514859 1.762550 0.000000 14 H 3.173148 2.558971 3.095714 0.000000 15 H 3.742535 3.542917 2.459819 3.076287 0.000000 16 H 4.337927 4.138927 3.731153 2.436218 1.849557 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313507 0.680314 -2.622211 2 6 0 -1.299194 0.639489 -1.289413 3 6 0 -0.062722 0.638516 -0.433107 4 6 0 0.062722 -0.638516 0.433107 5 6 0 1.299194 -0.639489 1.289413 6 6 0 1.313507 -0.680314 2.622211 7 1 0 -0.393657 0.727906 -3.202269 8 1 0 -2.242315 0.672445 -3.186523 9 1 0 -2.248209 0.590810 -0.751680 10 1 0 0.827640 0.742810 -1.067106 11 1 0 -0.074696 1.509148 0.238688 12 1 0 0.074696 -1.509148 -0.238688 13 1 0 -0.827640 -0.742810 1.067106 14 1 0 2.248209 -0.590810 0.751680 15 1 0 0.393657 -0.727906 3.202269 16 1 0 2.242315 -0.672445 3.186523 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2994288 1.3342246 1.3136886 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4769403548 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (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. SCF Done: E(RB+HF-LYP) = -234.611715533 A.U. after 7 cycles Convg = 0.7475D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010971 -0.000008436 0.000014446 2 6 -0.000066956 -0.000026773 -0.000042230 3 6 0.000089324 0.000077877 0.000035133 4 6 -0.000089324 -0.000077877 -0.000035133 5 6 0.000066956 0.000026773 0.000042230 6 6 -0.000010971 0.000008436 -0.000014446 7 1 0.000002543 0.000005809 -0.000011370 8 1 -0.000008625 0.000000265 -0.000019544 9 1 0.000010128 0.000000685 0.000026080 10 1 -0.000018609 -0.000012974 -0.000002177 11 1 -0.000012293 -0.000017102 0.000001384 12 1 0.000012293 0.000017102 -0.000001384 13 1 0.000018609 0.000012974 0.000002177 14 1 -0.000010128 -0.000000685 -0.000026080 15 1 -0.000002543 -0.000005809 0.000011370 16 1 0.000008625 -0.000000265 0.000019544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089324 RMS 0.000032298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055709 RMS 0.000015254 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.10D+00 RLast= 2.10D-02 DXMaxT set to 3.38D-01 Eigenvalues --- 0.00230 0.00240 0.00646 0.01702 0.01737 Eigenvalues --- 0.03136 0.03196 0.03196 0.03290 0.04025 Eigenvalues --- 0.04028 0.04890 0.05391 0.09220 0.09338 Eigenvalues --- 0.12843 0.12932 0.14740 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16095 0.21585 0.21944 Eigenvalues --- 0.22000 0.22040 0.27235 0.30006 0.31443 Eigenvalues --- 0.35058 0.35331 0.35416 0.35423 0.36367 Eigenvalues --- 0.36419 0.36647 0.36705 0.36808 0.37906 Eigenvalues --- 0.62871 0.680421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.05734101D-08. Quartic linear search produced a step of 0.11370. Iteration 1 RMS(Cart)= 0.00011232 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51995 0.00002 0.00000 0.00001 0.00001 2.51996 R2 2.05699 0.00001 0.00000 0.00002 0.00002 2.05701 R3 2.05381 0.00002 0.00001 0.00004 0.00005 2.05385 R4 2.84222 0.00006 0.00008 0.00016 0.00024 2.84245 R5 2.06331 0.00000 -0.00001 0.00000 -0.00001 2.06331 R6 2.92564 0.00002 0.00000 0.00012 0.00012 2.92576 R7 2.07490 -0.00001 -0.00002 -0.00004 -0.00006 2.07483 R8 2.07823 -0.00001 -0.00001 -0.00005 -0.00006 2.07816 R9 2.84222 0.00006 0.00008 0.00016 0.00024 2.84245 R10 2.07823 -0.00001 -0.00001 -0.00005 -0.00006 2.07816 R11 2.07490 -0.00001 -0.00002 -0.00004 -0.00006 2.07483 R12 2.51995 0.00002 0.00000 0.00001 0.00001 2.51996 R13 2.06331 0.00000 -0.00001 0.00000 -0.00001 2.06331 R14 2.05699 0.00001 0.00000 0.00002 0.00002 2.05701 R15 2.05381 0.00002 0.00001 0.00004 0.00005 2.05385 A1 2.12337 0.00000 0.00002 -0.00001 0.00001 2.12338 A2 2.12693 0.00001 0.00000 0.00010 0.00010 2.12703 A3 2.03288 -0.00001 -0.00002 -0.00009 -0.00012 2.03276 A4 2.18693 -0.00001 0.00000 -0.00005 -0.00006 2.18687 A5 2.07632 0.00003 0.00007 0.00020 0.00026 2.07658 A6 2.01986 -0.00002 -0.00006 -0.00014 -0.00020 2.01966 A7 1.96675 -0.00002 -0.00001 -0.00021 -0.00022 1.96654 A8 1.91542 0.00000 -0.00003 -0.00003 -0.00005 1.91536 A9 1.91593 0.00001 -0.00005 0.00010 0.00005 1.91598 A10 1.91316 0.00001 0.00002 -0.00002 -0.00001 1.91315 A11 1.88821 0.00000 0.00002 -0.00002 0.00000 1.88821 A12 1.86122 0.00001 0.00005 0.00021 0.00026 1.86148 A13 1.96675 -0.00002 -0.00001 -0.00021 -0.00022 1.96654 A14 1.88821 0.00000 0.00002 -0.00002 0.00000 1.88821 A15 1.91316 0.00001 0.00002 -0.00002 -0.00001 1.91315 A16 1.91593 0.00001 -0.00005 0.00010 0.00005 1.91598 A17 1.91542 0.00000 -0.00003 -0.00003 -0.00005 1.91536 A18 1.86122 0.00001 0.00005 0.00021 0.00026 1.86148 A19 2.18693 -0.00001 0.00000 -0.00005 -0.00006 2.18687 A20 2.01986 -0.00002 -0.00006 -0.00014 -0.00020 2.01966 A21 2.07632 0.00003 0.00007 0.00020 0.00026 2.07658 A22 2.12337 0.00000 0.00002 -0.00001 0.00001 2.12338 A23 2.12693 0.00001 0.00000 0.00010 0.00010 2.12703 A24 2.03288 -0.00001 -0.00002 -0.00009 -0.00012 2.03276 D1 -0.01161 0.00000 0.00011 -0.00015 -0.00005 -0.01166 D2 -3.14007 -0.00001 0.00008 -0.00031 -0.00023 -3.14030 D3 3.13492 0.00000 0.00002 0.00013 0.00015 3.13507 D4 0.00646 0.00000 0.00000 -0.00003 -0.00004 0.00643 D5 -2.07299 0.00000 -0.00070 0.00066 -0.00004 -2.07303 D6 0.06426 -0.00001 -0.00070 0.00046 -0.00024 0.06402 D7 2.10447 0.00001 -0.00069 0.00076 0.00008 2.10454 D8 1.05584 0.00000 -0.00067 0.00082 0.00015 1.05599 D9 -3.09009 -0.00001 -0.00068 0.00062 -0.00005 -3.09014 D10 -1.04989 0.00001 -0.00066 0.00092 0.00026 -1.04963 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02006 0.00000 0.00005 0.00003 0.00008 1.02014 D13 -1.00307 -0.00001 -0.00003 -0.00020 -0.00023 -1.00330 D14 1.00307 0.00001 0.00003 0.00020 0.00023 1.00330 D15 -1.11846 0.00001 0.00008 0.00023 0.00031 -1.11815 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.02006 0.00000 -0.00005 -0.00003 -0.00008 -1.02014 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.11846 -0.00001 -0.00008 -0.00023 -0.00031 1.11815 D20 2.07299 0.00000 0.00070 -0.00066 0.00004 2.07303 D21 -1.05584 0.00000 0.00067 -0.00082 -0.00015 -1.05599 D22 -2.10447 -0.00001 0.00069 -0.00076 -0.00008 -2.10454 D23 1.04989 -0.00001 0.00066 -0.00092 -0.00026 1.04963 D24 -0.06426 0.00001 0.00070 -0.00046 0.00024 -0.06402 D25 3.09009 0.00001 0.00068 -0.00062 0.00005 3.09014 D26 0.01161 0.00000 -0.00011 0.00015 0.00005 0.01166 D27 -3.13492 0.00000 -0.00002 -0.00013 -0.00015 -3.13507 D28 3.14007 0.00001 -0.00008 0.00031 0.00023 3.14030 D29 -0.00646 0.00000 0.00000 0.00003 0.00004 -0.00643 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000397 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-5.581982D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0868 -DE/DX = 0.0 ! ! R4 R(2,3) 1.504 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5482 -DE/DX = 0.0 ! ! R7 R(3,10) 1.098 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0998 -DE/DX = 0.0 ! ! R9 R(4,5) 1.504 -DE/DX = 0.0001 ! ! R10 R(4,12) 1.0998 -DE/DX = 0.0 ! ! R11 R(4,13) 1.098 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3335 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.6601 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8641 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4753 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.3018 -DE/DX = 0.0 ! ! A5 A(1,2,9) 118.9646 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.7297 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.6868 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.7452 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.7748 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.6159 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.1866 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.6398 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6868 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.1866 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.6159 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.7748 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.7452 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.6398 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.3018 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.7297 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.9646 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.6601 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8641 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4753 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -0.6653 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -179.9126 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6176 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.3703 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -118.7738 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 3.682 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 120.577 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 60.4952 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -177.0491 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -60.1541 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 58.4453 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -57.4716 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 57.4716 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -64.0831 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) 180.0 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -58.4453 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 180.0 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 64.0831 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 118.7738 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -60.4952 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -120.577 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 60.1541 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -3.682 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 177.0491 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 0.6653 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -179.6176 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 179.9126 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -0.3703 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014312 0.023234 -0.035532 2 6 0 0.000002 -0.017591 1.297267 3 6 0 1.236474 -0.018563 2.153572 4 6 0 1.361918 -1.295595 3.019787 5 6 0 2.598390 -1.296568 3.876092 6 6 0 2.612703 -1.337393 5.208891 7 1 0 0.905538 0.070826 -0.615589 8 1 0 -0.943120 0.015365 -0.599843 9 1 0 -0.949013 -0.066269 1.835000 10 1 0 2.126836 0.085731 1.519574 11 1 0 1.224500 0.852068 2.825368 12 1 0 1.373892 -2.166227 2.347991 13 1 0 0.471556 -1.399889 3.653785 14 1 0 3.547404 -1.247889 3.338359 15 1 0 1.692853 -1.384985 5.788948 16 1 0 3.541511 -1.329524 5.773202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333500 0.000000 3 C 2.521584 1.504035 0.000000 4 C 3.601151 2.540706 1.548184 0.000000 5 C 4.885580 3.877853 2.540706 1.504035 0.000000 6 C 6.021335 4.885580 3.601151 2.521584 1.333500 7 H 1.088511 2.118214 2.790298 3.910415 4.991063 8 H 1.086827 2.118866 3.511848 4.487041 5.856403 9 H 2.092980 1.091859 2.209099 2.873215 4.273612 10 H 2.647030 2.140915 1.097988 2.178027 2.772416 11 H 3.225890 2.142614 1.099751 2.160820 2.758303 12 H 3.521652 2.758303 2.160820 1.099751 2.142614 13 H 3.984019 2.772416 2.178027 1.097988 2.140915 14 H 5.068009 4.273612 2.873215 2.209099 1.091859 15 H 6.230735 4.991063 3.910415 2.790298 2.118214 16 H 6.943718 5.856403 4.487041 3.511848 2.118866 6 7 8 9 10 6 C 0.000000 7 H 6.230735 0.000000 8 H 6.943718 1.849557 0.000000 9 H 5.068009 3.076287 2.436218 0.000000 10 H 3.984019 2.459819 3.731153 3.095714 0.000000 11 H 3.521652 3.542917 4.138927 2.558971 1.762550 12 H 3.225890 3.742535 4.337927 3.173148 2.514859 13 H 2.647030 4.536398 4.700810 2.665434 3.082512 14 H 2.092980 4.934792 6.104921 4.886112 2.665434 15 H 1.088511 6.614934 7.051666 4.934792 4.536398 16 H 1.086827 7.051666 7.907993 6.104921 4.700810 11 12 13 14 15 11 H 0.000000 12 H 3.059463 0.000000 13 H 2.514859 1.762550 0.000000 14 H 3.173148 2.558971 3.095714 0.000000 15 H 3.742535 3.542917 2.459819 3.076287 0.000000 16 H 4.337927 4.138927 3.731153 2.436218 1.849557 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313507 0.680314 -2.622211 2 6 0 -1.299194 0.639489 -1.289413 3 6 0 -0.062722 0.638516 -0.433107 4 6 0 0.062722 -0.638516 0.433107 5 6 0 1.299194 -0.639489 1.289413 6 6 0 1.313507 -0.680314 2.622211 7 1 0 -0.393657 0.727906 -3.202269 8 1 0 -2.242315 0.672445 -3.186523 9 1 0 -2.248209 0.590810 -0.751680 10 1 0 0.827640 0.742810 -1.067106 11 1 0 -0.074696 1.509148 0.238688 12 1 0 0.074696 -1.509148 -0.238688 13 1 0 -0.827640 -0.742810 1.067106 14 1 0 2.248209 -0.590810 0.751680 15 1 0 0.393657 -0.727906 3.202269 16 1 0 2.242315 -0.672445 3.186523 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2994288 1.3342246 1.3136886 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18698 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80864 -0.76796 -0.70915 -0.63053 Alpha occ. eigenvalues -- -0.55584 -0.54727 -0.47480 -0.45815 -0.43917 Alpha occ. eigenvalues -- -0.40107 -0.39952 -0.38017 -0.35059 -0.33829 Alpha occ. eigenvalues -- -0.32905 -0.25908 -0.24665 Alpha virt. eigenvalues -- 0.02000 0.02734 0.11001 0.11367 0.12806 Alpha virt. eigenvalues -- 0.14705 0.15079 0.15792 0.18784 0.18828 Alpha virt. eigenvalues -- 0.19138 0.20596 0.24364 0.29689 0.31248 Alpha virt. eigenvalues -- 0.37526 0.37740 0.48790 0.51659 0.53042 Alpha virt. eigenvalues -- 0.53185 0.54838 0.58053 0.60559 0.60773 Alpha virt. eigenvalues -- 0.65089 0.66980 0.67847 0.68781 0.70389 Alpha virt. eigenvalues -- 0.74660 0.76269 0.79376 0.83499 0.84894 Alpha virt. eigenvalues -- 0.86698 0.87548 0.90045 0.90129 0.93155 Alpha virt. eigenvalues -- 0.93336 0.95933 0.96570 0.99387 1.10447 Alpha virt. eigenvalues -- 1.17489 1.18898 1.30449 1.30928 1.33645 Alpha virt. eigenvalues -- 1.37833 1.47364 1.48772 1.60951 1.62200 Alpha virt. eigenvalues -- 1.67705 1.71118 1.75438 1.85570 1.90209 Alpha virt. eigenvalues -- 1.91162 1.94107 1.98915 1.99920 2.01721 Alpha virt. eigenvalues -- 2.08916 2.13620 2.20155 2.23348 2.25403 Alpha virt. eigenvalues -- 2.34880 2.35741 2.41847 2.46345 2.51987 Alpha virt. eigenvalues -- 2.59867 2.61674 2.78508 2.78805 2.85132 Alpha virt. eigenvalues -- 2.93655 4.10564 4.12825 4.18613 4.32120 Alpha virt. eigenvalues -- 4.39374 4.51485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007162 0.684976 -0.032341 -0.001567 -0.000046 -0.000001 2 C 0.684976 4.770132 0.388424 -0.040982 0.003951 -0.000046 3 C -0.032341 0.388424 5.054612 0.351847 -0.040982 -0.001567 4 C -0.001567 -0.040982 0.351847 5.054612 0.388424 -0.032341 5 C -0.000046 0.003951 -0.040982 0.388424 4.770132 0.684976 6 C -0.000001 -0.000046 -0.001567 -0.032341 0.684976 5.007162 7 H 0.368713 -0.035260 -0.012410 0.000190 -0.000007 0.000000 8 H 0.365371 -0.024681 0.004905 -0.000103 0.000002 0.000000 9 H -0.047503 0.367111 -0.056927 -0.002118 0.000031 0.000000 10 H -0.006767 -0.037939 0.367800 -0.038438 -0.002062 0.000083 11 H 0.000791 -0.032418 0.363107 -0.044012 0.000506 0.001637 12 H 0.001637 0.000506 -0.044012 0.363107 -0.032418 0.000791 13 H 0.000083 -0.002062 -0.038438 0.367800 -0.037939 -0.006767 14 H 0.000000 0.000031 -0.002118 -0.056927 0.367111 -0.047503 15 H 0.000000 -0.000007 0.000190 -0.012410 -0.035260 0.368713 16 H 0.000000 0.000002 -0.000103 0.004905 -0.024681 0.365371 7 8 9 10 11 12 1 C 0.368713 0.365371 -0.047503 -0.006767 0.000791 0.001637 2 C -0.035260 -0.024681 0.367111 -0.037939 -0.032418 0.000506 3 C -0.012410 0.004905 -0.056927 0.367800 0.363107 -0.044012 4 C 0.000190 -0.000103 -0.002118 -0.038438 -0.044012 0.363107 5 C -0.000007 0.000002 0.000031 -0.002062 0.000506 -0.032418 6 C 0.000000 0.000000 0.000000 0.000083 0.001637 0.000791 7 H 0.574893 -0.043778 0.006122 0.007089 0.000155 0.000065 8 H -0.043778 0.568441 -0.008208 0.000054 -0.000207 -0.000050 9 H 0.006122 -0.008208 0.610206 0.005401 -0.001940 -0.000168 10 H 0.007089 0.000054 0.005401 0.597669 -0.035506 -0.004588 11 H 0.000155 -0.000207 -0.001940 -0.035506 0.596284 0.006299 12 H 0.000065 -0.000050 -0.000168 -0.004588 0.006299 0.596284 13 H 0.000019 0.000005 0.004047 0.005345 -0.004588 -0.035506 14 H 0.000000 0.000000 0.000006 0.004047 -0.000168 -0.001940 15 H 0.000000 0.000000 0.000000 0.000019 0.000065 0.000155 16 H 0.000000 0.000000 0.000000 0.000005 -0.000050 -0.000207 13 14 15 16 1 C 0.000083 0.000000 0.000000 0.000000 2 C -0.002062 0.000031 -0.000007 0.000002 3 C -0.038438 -0.002118 0.000190 -0.000103 4 C 0.367800 -0.056927 -0.012410 0.004905 5 C -0.037939 0.367111 -0.035260 -0.024681 6 C -0.006767 -0.047503 0.368713 0.365371 7 H 0.000019 0.000000 0.000000 0.000000 8 H 0.000005 0.000000 0.000000 0.000000 9 H 0.004047 0.000006 0.000000 0.000000 10 H 0.005345 0.004047 0.000019 0.000005 11 H -0.004588 -0.000168 0.000065 -0.000050 12 H -0.035506 -0.001940 0.000155 -0.000207 13 H 0.597669 0.005401 0.007089 0.000054 14 H 0.005401 0.610206 0.006122 -0.008208 15 H 0.007089 0.006122 0.574893 -0.043778 16 H 0.000054 -0.008208 -0.043778 0.568441 Mulliken atomic charges: 1 1 C -0.340508 2 C -0.041736 3 C -0.301988 4 C -0.301988 5 C -0.041736 6 C -0.340508 7 H 0.134210 8 H 0.138250 9 H 0.123940 10 H 0.137786 11 H 0.150045 12 H 0.150045 13 H 0.137786 14 H 0.123940 15 H 0.134210 16 H 0.138250 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068048 2 C 0.082204 3 C -0.014156 4 C -0.014156 5 C 0.082204 6 C -0.068048 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 926.5910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2916 YY= -41.0096 ZZ= -37.4167 XY= 0.1951 XZ= -0.9363 YZ= 0.3633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9477 YY= -2.7703 ZZ= 0.8226 XY= 0.1951 XZ= -0.9363 YZ= 0.3633 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= -323.5236 YYYY= -166.5251 ZZZZ= -739.0611 XXXY= 61.8559 XXXZ= -184.5703 YYYX= 74.1371 YYYZ= 127.9736 ZZZX= -188.8899 ZZZY= 104.7854 XXYY= -90.8178 XXZZ= -172.2162 YYZZ= -170.5336 XXYZ= 35.4453 YYXZ= -76.3358 ZZXY= 21.4018 N-N= 2.114769403548D+02 E-N=-9.649204884489D+02 KE= 2.322234177244D+02 Symmetry AG KE= 1.176809174617D+02 Symmetry AU KE= 1.145425002627D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,3,D6,0 H,3,B9,2,A8,1,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,5,B13,4,A12,3,D11,0 H,6,B14,5,A13,4,D12,0 H,6,B15,5,A14,4,D13,0 Variables: B1=1.33350032 B2=1.50403541 B3=1.54818409 B4=1.50403541 B5=1.33350032 B6=1.0885107 B7=1.08682746 B8=1.09185874 B9=1.0979875 B10=1.09975102 B11=1.09975102 B12=1.0979875 B13=1.09185874 B14=1.0885107 B15=1.08682746 A1=125.30178679 A2=112.68675102 A3=112.68675102 A4=125.30178679 A5=121.66005416 A6=121.86412297 A7=118.96460368 A8=109.74520191 A9=109.77480794 A10=108.18656657 A11=109.61593132 A12=115.72969051 A13=121.66005416 A14=121.86412297 D1=-118.77380255 D2=180. D3=118.77380255 D4=-0.66532266 D5=179.61760108 D6=-179.24728551 D7=3.68196465 D8=120.57699294 D9=58.44525386 D10=-57.47163443 D11=-60.49515279 D12=0.66532266 D13=-179.61760108 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|18-Mar-2010|0||# opt rb 3lyp/6-31g(d) geom=connectivity||1,5-hexadiene_anti_optimisation_B3LYP /6-31G(d)||0,1|C,-0.0143117432,0.0232344332,-0.035531606|C,0.000001767 3,-0.0175905956,1.2972667866|C,1.2364735136,-0.0185633085,2.1535723343 |C,1.3619177635,-1.2955951922,3.0197866794|C,2.5983895098,-1.296567905 1,3.8760922271|C,2.6127030203,-1.3373929339,5.2088906197|H,0.905538172 3,0.0708264682,-0.6155890865|H,-0.9431197244,0.015365424,-0.5998433528 |H,-0.949013128,-0.0662693283,1.8349996292|H,2.1268357142,0.0857308216 ,1.5195735627|H,1.2244996032,0.8520684073,2.8253679508|H,1.373891674,- 2.166226908,2.347991063|H,0.4715555629,-1.3998893223,3.653785451|H,3.5 474044051,-1.2478891725,3.3383593846|H,1.6928531048,-1.3849849689,5.78 89481002|H,3.5415110016,-1.3295239247,5.7732023665||Version=IA32W-G03R evE.01|State=1-AG|HF=-234.6117155|RMSD=7.475e-009|RMSF=3.230e-005|Ther mal=0.|Dipole=0.,0.,0.|PG=CI [X(C6H10)]||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 6 minutes 44.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 18 15:36:46 2010.