Entering Link 1 = C:\G03W\l1.exe PID= 4052. 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 20-Mar-2011 ****************************************** %chk=H:\COMP_MODULE_3\CONFORMERS\Anti_2_HF_OPTFREQ_kga08 ------------------------------------- # opt freq hf/3-21g geom=connectivity ------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- Anti_2_HF_OPTFREQ_kga08 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.29716 -4.01804 -2.22429 C 0.57785 -5.02569 -2.34874 C -1.40481 -3.98486 -1.20054 C -1.18756 -2.84797 -0.19088 C -2.28721 -2.81286 0.84113 C -3.08048 -1.75381 1.05724 H -0.2127 -3.14838 -2.89846 H 1.37162 -4.99632 -3.11126 H 0.5328 -5.90951 -1.69481 H -2.37491 -3.84637 -1.73357 H -1.45974 -4.95926 -0.66095 H -0.21763 -2.9959 0.34067 H -1.12843 -1.87243 -0.72787 H -2.43032 -3.72166 1.45051 H -3.86575 -1.78262 1.82843 H -2.97264 -0.82589 0.47597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3403 estimate D2E/DX2 ! ! R2 R(1,3) 1.5087 estimate D2E/DX2 ! ! R3 R(1,7) 1.1036 estimate D2E/DX2 ! ! R4 R(2,8) 1.1011 estimate D2E/DX2 ! ! R5 R(2,9) 1.1004 estimate D2E/DX2 ! ! R6 R(3,4) 1.536 estimate D2E/DX2 ! ! R7 R(3,10) 1.1155 estimate D2E/DX2 ! ! R8 R(3,11) 1.1152 estimate D2E/DX2 ! ! R9 R(4,5) 1.5085 estimate D2E/DX2 ! ! R10 R(4,12) 1.1159 estimate D2E/DX2 ! ! R11 R(4,13) 1.1151 estimate D2E/DX2 ! ! R12 R(5,6) 1.3407 estimate D2E/DX2 ! ! R13 R(5,14) 1.1035 estimate D2E/DX2 ! ! R14 R(6,15) 1.101 estimate D2E/DX2 ! ! R15 R(6,16) 1.1002 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.976 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.0607 estimate D2E/DX2 ! ! A3 A(3,1,7) 116.9617 estimate D2E/DX2 ! ! A4 A(1,2,8) 120.9893 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.4621 estimate D2E/DX2 ! ! A6 A(8,2,9) 117.5485 estimate D2E/DX2 ! ! A7 A(1,3,4) 111.0082 estimate D2E/DX2 ! ! A8 A(1,3,10) 108.4796 estimate D2E/DX2 ! ! A9 A(1,3,11) 110.1998 estimate D2E/DX2 ! ! A10 A(4,3,10) 110.1947 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.6115 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.268 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.3365 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.7514 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.7843 estimate D2E/DX2 ! ! A16 A(5,4,12) 108.1094 estimate D2E/DX2 ! ! A17 A(5,4,13) 110.3493 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.4134 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.0543 estimate D2E/DX2 ! ! A20 A(4,5,14) 116.9466 estimate D2E/DX2 ! ! A21 A(6,5,14) 118.9983 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.9465 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.5359 estimate D2E/DX2 ! ! A24 A(15,6,16) 117.5175 estimate D2E/DX2 ! ! D1 D(3,1,2,8) -179.6781 estimate D2E/DX2 ! ! D2 D(3,1,2,9) 0.1922 estimate D2E/DX2 ! ! D3 D(7,1,2,8) -0.1398 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 179.7306 estimate D2E/DX2 ! ! D5 D(2,1,3,4) 114.8084 estimate D2E/DX2 ! ! D6 D(2,1,3,10) -123.9775 estimate D2E/DX2 ! ! D7 D(2,1,3,11) -6.8192 estimate D2E/DX2 ! ! D8 D(7,1,3,4) -64.7389 estimate D2E/DX2 ! ! D9 D(7,1,3,10) 56.4752 estimate D2E/DX2 ! ! D10 D(7,1,3,11) 173.6336 estimate D2E/DX2 ! ! D11 D(1,3,4,5) -179.6812 estimate D2E/DX2 ! ! D12 D(1,3,4,12) -60.0232 estimate D2E/DX2 ! ! D13 D(1,3,4,13) 57.8215 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 60.118 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 179.7761 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -62.3792 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -57.7101 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 61.9479 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 179.7926 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -121.4981 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 58.8267 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 117.874 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -61.8012 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 0.6731 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -179.0021 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.7248 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 0.1661 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.0558 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 179.8351 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297162 -4.018037 -2.224287 2 6 0 0.577852 -5.025691 -2.348742 3 6 0 -1.404809 -3.984862 -1.200542 4 6 0 -1.187564 -2.847968 -0.190875 5 6 0 -2.287211 -2.812856 0.841132 6 6 0 -3.080482 -1.753814 1.057242 7 1 0 -0.212701 -3.148381 -2.898461 8 1 0 1.371623 -4.996320 -3.111261 9 1 0 0.532800 -5.909509 -1.694809 10 1 0 -2.374908 -3.846371 -1.733571 11 1 0 -1.459744 -4.959259 -0.660945 12 1 0 -0.217631 -2.995904 0.340671 13 1 0 -1.128426 -1.872430 -0.727866 14 1 0 -2.430318 -3.721661 1.450514 15 1 0 -3.865747 -1.782615 1.828428 16 1 0 -2.972640 -0.825890 0.475971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340338 0.000000 3 C 1.508654 2.516472 0.000000 4 C 2.509311 3.537734 1.535953 0.000000 5 C 3.848318 4.824989 2.514093 1.508474 0.000000 6 C 4.862305 5.974053 3.589296 2.517560 1.340728 7 H 1.103606 2.109848 2.236907 2.893377 4.289607 8 H 2.128052 1.101077 3.518873 4.437737 5.811712 9 H 2.132334 1.100360 2.775409 3.820275 4.896194 10 H 2.141798 3.238522 1.115523 2.187808 2.775777 11 H 2.163685 2.646671 1.115183 2.180045 2.747359 12 H 2.762262 3.462047 2.182376 1.115884 2.137084 13 H 2.744796 3.934676 2.182242 1.115137 2.165396 14 H 4.259384 5.018359 2.854653 2.236501 1.103518 15 H 5.844348 6.907377 4.481157 3.519265 2.127892 16 H 4.963807 6.182502 3.904855 2.778485 2.133352 6 7 8 9 10 6 C 0.000000 7 H 5.081001 0.000000 8 H 6.907351 2.443408 0.000000 9 H 6.156248 3.102963 1.882518 0.000000 10 H 3.558829 2.553292 4.154143 3.565502 0.000000 11 H 3.981688 3.137017 3.744604 2.437638 1.796266 12 H 3.201902 3.242723 4.294558 3.632550 3.111208 13 H 2.647868 2.679195 4.657199 4.471315 2.541968 14 H 2.109454 4.915288 6.073656 4.843532 3.187008 15 H 1.100999 6.128094 7.884064 6.985103 4.378302 16 H 1.100249 4.939435 7.009518 6.545501 3.789811 11 12 13 14 15 11 H 0.000000 12 H 2.529989 0.000000 13 H 3.105280 1.798197 0.000000 14 H 2.632854 2.579624 3.140051 0.000000 15 H 4.698606 4.122407 3.746416 2.441961 0.000000 16 H 4.546006 3.509607 2.438359 3.103117 1.882047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867669 -0.453920 0.195722 2 6 0 2.963398 0.213976 -0.191317 3 6 0 0.551674 0.205149 0.527115 4 6 0 -0.537858 -0.206424 -0.474223 5 6 0 -1.855441 0.454679 -0.154204 6 6 0 -2.987894 -0.214632 0.104880 7 1 0 1.910483 -1.553820 0.275294 8 1 0 3.898214 -0.318200 -0.426430 9 1 0 2.963593 1.310064 -0.288180 10 1 0 0.257201 -0.093250 1.560863 11 1 0 0.664649 1.314584 0.522325 12 1 0 -0.237788 0.099002 -1.504694 13 1 0 -0.650621 -1.315845 -0.474505 14 1 0 -1.871377 1.558014 -0.141929 15 1 0 -3.923575 0.320876 0.328333 16 1 0 -3.020069 -1.314404 0.101088 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6997974 1.3550670 1.3333588 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3426190169 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.685128211 A.U. after 12 cycles Convg = 0.2512D-08 -V/T = 2.0040 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18019 -11.17997 -11.17639 -11.17612 -11.16748 Alpha occ. eigenvalues -- -11.16722 -1.09607 -1.04562 -0.96894 -0.85847 Alpha occ. eigenvalues -- -0.75424 -0.74353 -0.64943 -0.62951 -0.60773 Alpha occ. eigenvalues -- -0.55755 -0.55684 -0.53099 -0.49523 -0.47444 Alpha occ. eigenvalues -- -0.46208 -0.36598 -0.34980 Alpha virt. eigenvalues -- 0.18038 0.18868 0.27435 0.27816 0.29584 Alpha virt. eigenvalues -- 0.31326 0.32348 0.32770 0.36548 0.36885 Alpha virt. eigenvalues -- 0.37109 0.38460 0.44157 0.51010 0.52721 Alpha virt. eigenvalues -- 0.59431 0.59494 0.87195 0.91501 0.93734 Alpha virt. eigenvalues -- 0.95254 0.99106 1.00095 1.01570 1.01809 Alpha virt. eigenvalues -- 1.09638 1.10232 1.10633 1.10973 1.12277 Alpha virt. eigenvalues -- 1.17418 1.22224 1.25694 1.28718 1.30784 Alpha virt. eigenvalues -- 1.34377 1.34540 1.36729 1.37302 1.39718 Alpha virt. eigenvalues -- 1.40698 1.43211 1.61113 1.66528 1.71914 Alpha virt. eigenvalues -- 1.75729 1.79788 1.97420 2.14427 2.21744 Alpha virt. eigenvalues -- 2.52130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280171 0.538228 0.268020 -0.086735 0.004783 -0.000065 2 C 0.538228 5.203637 -0.079826 0.001072 -0.000061 0.000000 3 C 0.268020 -0.079826 5.470553 0.222633 -0.084225 0.001362 4 C -0.086735 0.001072 0.222633 5.471967 0.265395 -0.078549 5 C 0.004783 -0.000061 -0.084225 0.265395 5.279407 0.539774 6 C -0.000065 0.000000 0.001362 -0.078549 0.539774 5.202299 7 H 0.394964 -0.039015 -0.037785 -0.000100 -0.000026 0.000002 8 H -0.049920 0.392025 0.002466 -0.000071 0.000001 0.000000 9 H -0.052938 0.396271 -0.001484 0.000065 -0.000001 0.000000 10 H -0.047843 0.000910 0.382656 -0.046026 0.000526 0.000561 11 H -0.047471 0.001388 0.391425 -0.044481 -0.000112 0.000157 12 H 0.000434 0.000833 -0.047199 0.382452 -0.049384 0.000393 13 H -0.000051 0.000186 -0.043831 0.391170 -0.047197 0.001500 14 H -0.000022 0.000002 -0.000417 -0.038033 0.394805 -0.038909 15 H 0.000001 0.000000 -0.000069 0.002472 -0.050109 0.392041 16 H 0.000000 0.000000 0.000044 -0.001426 -0.052753 0.396195 7 8 9 10 11 12 1 C 0.394964 -0.049920 -0.052938 -0.047843 -0.047471 0.000434 2 C -0.039015 0.392025 0.396271 0.000910 0.001388 0.000833 3 C -0.037785 0.002466 -0.001484 0.382656 0.391425 -0.047199 4 C -0.000100 -0.000071 0.000065 -0.046026 -0.044481 0.382452 5 C -0.000026 0.000001 -0.000001 0.000526 -0.000112 -0.049384 6 C 0.000002 0.000000 0.000000 0.000561 0.000157 0.000393 7 H 0.460673 -0.001778 0.002010 -0.000547 0.001933 0.000205 8 H -0.001778 0.471008 -0.019941 -0.000059 0.000066 -0.000010 9 H 0.002010 -0.019941 0.471519 0.000052 0.002192 0.000062 10 H -0.000547 -0.000059 0.000052 0.505852 -0.021392 0.002957 11 H 0.001933 0.000066 0.002192 -0.021392 0.502850 -0.001017 12 H 0.000205 -0.000010 0.000062 0.002957 -0.001017 0.506820 13 H 0.001320 0.000000 0.000003 -0.000952 0.002659 -0.020952 14 H 0.000000 0.000000 0.000000 0.000247 0.001541 -0.000193 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 -0.000062 16 H 0.000000 0.000000 0.000000 0.000038 0.000002 0.000064 13 14 15 16 1 C -0.000051 -0.000022 0.000001 0.000000 2 C 0.000186 0.000002 0.000000 0.000000 3 C -0.043831 -0.000417 -0.000069 0.000044 4 C 0.391170 -0.038033 0.002472 -0.001426 5 C -0.047197 0.394805 -0.050109 -0.052753 6 C 0.001500 -0.038909 0.392041 0.396195 7 H 0.001320 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000003 0.000000 0.000000 0.000000 10 H -0.000952 0.000247 -0.000008 0.000038 11 H 0.002659 0.001541 0.000000 0.000002 12 H -0.020952 -0.000193 -0.000062 0.000064 13 H 0.501348 0.001930 0.000067 0.002194 14 H 0.001930 0.461105 -0.001784 0.002008 15 H 0.000067 -0.001784 0.471547 -0.019998 16 H 0.002194 0.002008 -0.019998 0.471376 Mulliken atomic charges: 1 1 C -0.201555 2 C -0.415649 3 C -0.444323 4 C -0.441806 5 C -0.200823 6 C -0.416761 7 H 0.218144 8 H 0.206212 9 H 0.202190 10 H 0.223029 11 H 0.210259 12 H 0.224598 13 H 0.210607 14 H 0.217721 15 H 0.205902 16 H 0.202255 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016589 2 C -0.007246 3 C -0.011036 4 C -0.006601 5 C 0.016898 6 C -0.008604 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): = 919.4473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0075 Y= -0.0038 Z= -0.0027 Tot= 0.0088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3798 YY= -36.2315 ZZ= -42.4488 XY= -0.1579 XZ= -1.4516 YZ= -0.4564 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0264 YY= 3.1219 ZZ= -3.0955 XY= -0.1579 XZ= -1.4516 YZ= -0.4564 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6782 YYY= -0.0230 ZZZ= 0.2199 XYY= -0.0549 XXY= -0.4371 XXZ= -0.8619 XZZ= 0.3880 YZZ= -0.0012 YYZ= 0.0251 XYZ= -0.7279 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1036.4109 YYYY= -96.2793 ZZZZ= -86.8671 XXXY= -8.5030 XXXZ= -34.7469 YYYX= 1.6674 YYYZ= -0.9884 ZZZX= -0.3594 ZZZY= -1.3580 XXYY= -185.3019 XXZZ= -222.8043 YYZZ= -34.5581 XXYZ= 0.0441 YYXZ= -0.6920 ZZXY= 0.1416 N-N= 2.113426190169D+02 E-N=-9.604342369219D+02 KE= 2.307663432183D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022573686 -0.015180965 -0.012718291 2 6 -0.006813628 0.012286064 -0.001098603 3 6 -0.012339058 -0.016027973 -0.007497152 4 6 0.012383024 0.015170084 0.007772660 5 6 -0.021890284 0.016716363 0.013808948 6 6 0.006050025 -0.013137752 0.000134727 7 1 -0.002780384 -0.013989301 0.012331171 8 1 -0.013375764 -0.002301559 0.014378577 9 1 0.001447092 0.014304120 -0.011924489 10 1 0.014954768 -0.000395840 0.012456877 11 1 0.001507759 0.016928358 -0.010201377 12 1 -0.014741684 0.000945319 -0.012686892 13 1 -0.001463795 -0.016964528 0.010414623 14 1 0.003749435 0.014466946 -0.011321551 15 1 0.013369497 0.002430467 -0.014259517 16 1 -0.002630688 -0.015249802 0.010410288 ------------------------------------------------------------------- Cartesian Forces: Max 0.022573686 RMS 0.011989835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031035730 RMS 0.009239189 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 --- 0.00290 0.00651 0.00654 0.01562 0.01563 Eigenvalues --- 0.02873 0.02873 0.02878 0.02878 0.04209 Eigenvalues --- 0.04239 0.05399 0.05406 0.09140 0.09183 Eigenvalues --- 0.12663 0.12696 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21927 0.21941 Eigenvalues --- 0.22000 0.22000 0.28880 0.31486 0.31504 Eigenvalues --- 0.31985 0.32022 0.32057 0.32062 0.33286 Eigenvalues --- 0.33296 0.33563 0.33572 0.33642 0.33655 Eigenvalues --- 0.57042 0.571291000.000001000.000001000.00000 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=-1.52492087D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02887018 RMS(Int)= 0.00026639 Iteration 2 RMS(Cart)= 0.00037286 RMS(Int)= 0.00009292 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53287 -0.03062 0.00000 -0.05221 -0.05221 2.48066 R2 2.85094 0.00022 0.00000 0.00067 0.00067 2.85161 R3 2.08551 -0.01877 0.00000 -0.05392 -0.05392 2.03160 R4 2.08073 -0.01966 0.00000 -0.05603 -0.05603 2.02470 R5 2.07938 -0.01864 0.00000 -0.05299 -0.05299 2.02639 R6 2.90253 0.00532 0.00000 0.01749 0.01749 2.92002 R7 2.10803 -0.01901 0.00000 -0.05666 -0.05666 2.05138 R8 2.10739 -0.01980 0.00000 -0.05896 -0.05896 2.04843 R9 2.85060 0.00027 0.00000 0.00081 0.00081 2.85141 R10 2.10871 -0.01898 0.00000 -0.05665 -0.05665 2.05207 R11 2.10730 -0.01993 0.00000 -0.05935 -0.05935 2.04795 R12 2.53361 -0.03104 0.00000 -0.05299 -0.05299 2.48062 R13 2.08535 -0.01865 0.00000 -0.05357 -0.05357 2.03178 R14 2.08059 -0.01959 0.00000 -0.05581 -0.05581 2.02478 R15 2.07917 -0.01862 0.00000 -0.05293 -0.05293 2.02624 A1 2.16379 0.00388 0.00000 0.01649 0.01648 2.18027 A2 2.07800 -0.00008 0.00000 0.00236 0.00235 2.08035 A3 2.04137 -0.00380 0.00000 -0.01890 -0.01891 2.02246 A4 2.11166 0.00206 0.00000 0.01175 0.01174 2.12340 A5 2.11991 0.00022 0.00000 0.00126 0.00125 2.12117 A6 2.05161 -0.00228 0.00000 -0.01299 -0.01300 2.03861 A7 1.93746 0.00407 0.00000 0.01888 0.01892 1.95638 A8 1.89333 0.00209 0.00000 0.02317 0.02339 1.91671 A9 1.92335 -0.00254 0.00000 -0.01163 -0.01162 1.91173 A10 1.92326 -0.00472 0.00000 -0.03159 -0.03177 1.89149 A11 1.91308 0.00018 0.00000 0.00140 0.00135 1.91443 A12 1.87218 0.00079 0.00000 -0.00100 -0.00111 1.87107 A13 1.94319 0.00350 0.00000 0.01679 0.01680 1.95999 A14 1.91552 -0.00427 0.00000 -0.02688 -0.02713 1.88839 A15 1.91610 0.00022 0.00000 -0.00059 -0.00062 1.91548 A16 1.88687 0.00252 0.00000 0.02813 0.02831 1.91518 A17 1.92596 -0.00258 0.00000 -0.01454 -0.01447 1.91149 A18 1.87472 0.00049 0.00000 -0.00354 -0.00363 1.87109 A19 2.16516 0.00401 0.00000 0.01705 0.01704 2.18219 A20 2.04110 -0.00398 0.00000 -0.01978 -0.01980 2.02130 A21 2.07691 -0.00003 0.00000 0.00278 0.00277 2.07968 A22 2.11092 0.00213 0.00000 0.01216 0.01216 2.12307 A23 2.12120 0.00007 0.00000 0.00037 0.00037 2.12158 A24 2.05107 -0.00220 0.00000 -0.01253 -0.01253 2.03854 D1 -3.13598 0.00029 0.00000 0.00775 0.00777 -3.12820 D2 0.00336 0.00051 0.00000 0.01281 0.01284 0.01619 D3 -0.00244 0.00004 0.00000 -0.00030 -0.00032 -0.00276 D4 3.13689 0.00026 0.00000 0.00476 0.00474 -3.14156 D5 2.00378 0.00098 0.00000 0.00423 0.00411 2.00789 D6 -2.16382 -0.00098 0.00000 -0.00807 -0.00792 -2.17173 D7 -0.11902 -0.00024 0.00000 -0.00228 -0.00227 -0.12128 D8 -1.12991 0.00122 0.00000 0.01203 0.01188 -1.11802 D9 0.98568 -0.00074 0.00000 -0.00026 -0.00014 0.98554 D10 3.03048 0.00000 0.00000 0.00552 0.00551 3.03598 D11 -3.13603 -0.00028 0.00000 -0.00560 -0.00562 3.14154 D12 -1.04760 0.00229 0.00000 0.02259 0.02235 -1.02526 D13 1.00918 0.00048 0.00000 0.00190 0.00184 1.01102 D14 1.04926 -0.00243 0.00000 -0.02607 -0.02584 1.02341 D15 3.13768 0.00015 0.00000 0.00212 0.00212 3.13981 D16 -1.08872 -0.00167 0.00000 -0.01857 -0.01838 -1.10711 D17 -1.00723 -0.00068 0.00000 -0.00683 -0.00678 -1.01401 D18 1.08120 0.00190 0.00000 0.02136 0.02119 1.10238 D19 3.13797 0.00008 0.00000 0.00067 0.00068 3.13866 D20 -2.12054 -0.00044 0.00000 0.01188 0.01201 -2.10853 D21 1.02672 -0.00080 0.00000 0.00050 0.00069 1.02741 D22 2.05729 0.00106 0.00000 0.01661 0.01640 2.07369 D23 -1.07863 0.00071 0.00000 0.00523 0.00508 -1.07355 D24 0.01175 0.00044 0.00000 0.01252 0.01251 0.02426 D25 -3.12418 0.00008 0.00000 0.00114 0.00119 -3.12299 D26 -3.13679 -0.00025 0.00000 -0.00753 -0.00757 3.13883 D27 0.00290 -0.00019 0.00000 -0.00618 -0.00622 -0.00332 D28 -0.00097 0.00010 0.00000 0.00400 0.00404 0.00306 D29 3.13871 0.00016 0.00000 0.00535 0.00538 -3.13909 Item Value Threshold Converged? Maximum Force 0.031036 0.000450 NO RMS Force 0.009239 0.000300 NO Maximum Displacement 0.077472 0.001800 NO RMS Displacement 0.028861 0.001200 NO Predicted change in Energy=-7.973190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285578 -4.035929 -2.224139 2 6 0 0.571687 -5.021013 -2.357996 3 6 0 -1.392573 -3.987380 -1.199779 4 6 0 -1.190527 -2.844642 -0.179490 5 6 0 -2.295083 -2.791770 0.847130 6 6 0 -3.082550 -1.762154 1.054327 7 1 0 -0.206962 -3.180800 -2.870945 8 1 0 1.346595 -4.995619 -3.097471 9 1 0 0.527836 -5.891419 -1.733226 10 1 0 -2.346683 -3.838611 -1.695705 11 1 0 -1.446441 -4.936583 -0.679082 12 1 0 -0.236415 -2.997248 0.316066 13 1 0 -1.133563 -1.895427 -0.699317 14 1 0 -2.428908 -3.680665 1.437005 15 1 0 -3.853253 -1.784660 1.798336 16 1 0 -2.984649 -0.857649 0.486885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312711 0.000000 3 C 1.509009 2.503633 0.000000 4 C 2.533513 3.547939 1.545207 0.000000 5 C 3.875401 4.843627 2.536502 1.508903 0.000000 6 C 4.872519 5.968044 3.590076 2.504763 1.312686 7 H 1.075074 2.062958 2.202054 2.885192 4.282018 8 H 2.085114 1.071425 3.481497 4.424737 5.803330 9 H 2.084582 1.072319 2.756429 3.827495 4.922898 10 H 2.136898 3.217699 1.085542 2.150251 2.750372 11 H 2.132132 2.626542 1.083980 2.165941 2.765815 12 H 2.744799 3.449531 2.148221 1.085907 2.135969 13 H 2.761505 3.927897 2.166522 1.083731 2.131680 14 H 4.257236 5.020173 2.849683 2.201268 1.075172 15 H 5.828964 6.879620 4.460450 3.482164 2.084936 16 H 4.973539 6.170451 3.895479 2.758816 2.084731 6 7 8 9 10 6 C 0.000000 7 H 5.068464 0.000000 8 H 6.878230 2.399671 0.000000 9 H 6.152737 3.030147 1.825922 0.000000 10 H 3.523613 2.528302 4.116299 3.532462 0.000000 11 H 3.969705 3.069747 3.695016 2.433250 1.746282 12 H 3.189196 3.192429 4.260475 3.627659 3.034526 13 H 2.625182 2.688260 4.638266 4.449401 2.498083 14 H 2.062614 4.872920 6.045246 4.866224 3.137767 15 H 1.071466 6.086611 7.830556 6.966444 4.323979 16 H 1.072242 4.938380 6.980692 6.527272 3.749244 11 12 13 14 15 11 H 0.000000 12 H 2.493091 0.000000 13 H 3.057275 1.746392 0.000000 14 H 2.649602 2.555501 3.070646 0.000000 15 H 4.675998 4.092555 3.694219 2.398781 0.000000 16 H 4.512566 3.487098 2.431168 3.030015 1.825850 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.883535 -0.437815 0.197095 2 6 0 2.963415 0.202346 -0.186656 3 6 0 0.560060 0.213825 0.514723 4 6 0 -0.548693 -0.210081 -0.474536 5 6 0 -1.874366 0.438881 -0.161121 6 6 0 -2.982855 -0.207356 0.115961 7 1 0 1.912711 -1.508764 0.286545 8 1 0 3.874331 -0.315324 -0.410709 9 1 0 2.976241 1.269751 -0.288388 10 1 0 0.246625 -0.059224 1.517521 11 1 0 0.673164 1.291734 0.496503 12 1 0 -0.233092 0.065959 -1.476231 13 1 0 -0.660558 -1.287916 -0.459283 14 1 0 -1.882336 1.514007 -0.167131 15 1 0 -3.895672 0.309839 0.333477 16 1 0 -3.017983 -1.278856 0.134890 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3922706 1.3520946 1.3327390 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0749621576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692297738 A.U. after 11 cycles Convg = 0.1979D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002007335 0.004075816 0.000779063 2 6 0.001044342 -0.002036330 0.000472010 3 6 -0.003021797 -0.002738572 -0.002350962 4 6 0.002928380 0.002582396 0.002232053 5 6 0.001910687 -0.004190891 -0.000757983 6 6 -0.001202144 0.001982568 -0.000642875 7 1 -0.000812037 0.001741752 -0.000361373 8 1 0.001205036 -0.000721001 -0.000752557 9 1 0.000796097 -0.001873085 0.000547688 10 1 -0.000196281 0.000298224 -0.000628691 11 1 0.000194130 -0.000362237 0.001211367 12 1 0.000068562 -0.000301956 0.000596251 13 1 0.000000104 0.000544529 -0.001170965 14 1 0.000838552 -0.001737694 0.000440768 15 1 -0.001141598 0.000733346 0.000771166 16 1 -0.000604698 0.002003138 -0.000384961 ------------------------------------------------------------------- Cartesian Forces: Max 0.004190891 RMS 0.001598386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005436358 RMS 0.001302075 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= 8.99D-01 RLast= 2.15D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00290 0.00651 0.00654 0.01574 0.01576 Eigenvalues --- 0.02873 0.02873 0.02878 0.02879 0.04117 Eigenvalues --- 0.04137 0.05436 0.05463 0.09228 0.09271 Eigenvalues --- 0.12783 0.12927 0.15781 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.21946 0.21957 Eigenvalues --- 0.22000 0.22249 0.28654 0.31480 0.31502 Eigenvalues --- 0.31963 0.32017 0.32059 0.32204 0.33291 Eigenvalues --- 0.33387 0.33567 0.33591 0.33649 0.35467 Eigenvalues --- 0.57085 0.610561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.58646887D-04. Quartic linear search produced a step of -0.07524. Iteration 1 RMS(Cart)= 0.01739782 RMS(Int)= 0.00012395 Iteration 2 RMS(Cart)= 0.00021012 RMS(Int)= 0.00001530 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48066 0.00544 0.00393 0.00383 0.00776 2.48842 R2 2.85161 -0.00034 -0.00005 -0.00092 -0.00097 2.85064 R3 2.03160 0.00154 0.00406 -0.00105 0.00300 2.03460 R4 2.02470 0.00137 0.00422 -0.00176 0.00245 2.02715 R5 2.02639 0.00181 0.00399 -0.00028 0.00371 2.03010 R6 2.92002 0.00228 -0.00132 0.00904 0.00772 2.92774 R7 2.05138 0.00050 0.00426 -0.00419 0.00008 2.05145 R8 2.04843 0.00089 0.00444 -0.00330 0.00114 2.04957 R9 2.85141 -0.00029 -0.00006 -0.00076 -0.00082 2.85059 R10 2.05207 0.00037 0.00426 -0.00455 -0.00029 2.05178 R11 2.04795 0.00104 0.00447 -0.00290 0.00156 2.04952 R12 2.48062 0.00543 0.00399 0.00376 0.00774 2.48836 R13 2.03178 0.00157 0.00403 -0.00094 0.00310 2.03488 R14 2.02478 0.00134 0.00420 -0.00183 0.00237 2.02715 R15 2.02624 0.00184 0.00398 -0.00019 0.00379 2.03004 A1 2.18027 -0.00064 -0.00124 -0.00098 -0.00222 2.17804 A2 2.08035 0.00154 -0.00018 0.00868 0.00850 2.08885 A3 2.02246 -0.00090 0.00142 -0.00771 -0.00628 2.01618 A4 2.12340 0.00035 -0.00088 0.00331 0.00242 2.12583 A5 2.12117 0.00092 -0.00009 0.00546 0.00537 2.12653 A6 2.03861 -0.00127 0.00098 -0.00877 -0.00780 2.03081 A7 1.95638 -0.00235 -0.00142 -0.00973 -0.01117 1.94521 A8 1.91671 0.00034 -0.00176 0.00283 0.00104 1.91775 A9 1.91173 0.00126 0.00087 0.00478 0.00561 1.91733 A10 1.89149 0.00095 0.00239 0.00054 0.00294 1.89443 A11 1.91443 -0.00011 -0.00010 -0.00384 -0.00394 1.91049 A12 1.87107 0.00001 0.00008 0.00607 0.00616 1.87722 A13 1.95999 -0.00252 -0.00126 -0.01051 -0.01179 1.94820 A14 1.88839 0.00114 0.00204 0.00300 0.00507 1.89346 A15 1.91548 -0.00012 0.00005 -0.00488 -0.00484 1.91064 A16 1.91518 0.00035 -0.00213 0.00402 0.00188 1.91706 A17 1.91149 0.00133 0.00109 0.00406 0.00508 1.91657 A18 1.87109 -0.00007 0.00027 0.00501 0.00528 1.87637 A19 2.18219 -0.00079 -0.00128 -0.00154 -0.00283 2.17936 A20 2.02130 -0.00080 0.00149 -0.00737 -0.00589 2.01542 A21 2.07968 0.00159 -0.00021 0.00889 0.00868 2.08835 A22 2.12307 0.00035 -0.00091 0.00336 0.00245 2.12552 A23 2.12158 0.00091 -0.00003 0.00527 0.00524 2.12682 A24 2.03854 -0.00126 0.00094 -0.00864 -0.00769 2.03084 D1 -3.12820 -0.00007 -0.00058 -0.00074 -0.00133 -3.12953 D2 0.01619 -0.00002 -0.00097 0.00173 0.00076 0.01695 D3 -0.00276 -0.00006 0.00002 -0.00189 -0.00186 -0.00463 D4 -3.14156 -0.00001 -0.00036 0.00058 0.00022 -3.14133 D5 2.00789 -0.00022 -0.00031 -0.00008 -0.00039 2.00750 D6 -2.17173 -0.00034 0.00060 -0.00387 -0.00329 -2.17502 D7 -0.12128 0.00061 0.00017 0.00799 0.00818 -0.11311 D8 -1.11802 -0.00025 -0.00089 0.00090 0.00000 -1.11802 D9 0.98554 -0.00036 0.00001 -0.00289 -0.00289 0.98264 D10 3.03598 0.00059 -0.00041 0.00897 0.00857 3.04456 D11 3.14154 -0.00003 0.00042 -0.00476 -0.00433 3.13721 D12 -1.02526 -0.00042 -0.00168 -0.00434 -0.00602 -1.03128 D13 1.01102 0.00007 -0.00014 0.00067 0.00050 1.01152 D14 1.02341 0.00039 0.00194 -0.00248 -0.00053 1.02288 D15 3.13981 0.00001 -0.00016 -0.00206 -0.00222 3.13758 D16 -1.10711 0.00049 0.00138 0.00295 0.00430 -1.10280 D17 -1.01401 -0.00009 0.00051 -0.00793 -0.00739 -1.02140 D18 1.10238 -0.00048 -0.00159 -0.00751 -0.00908 1.09330 D19 3.13866 0.00001 -0.00005 -0.00250 -0.00256 3.13610 D20 -2.10853 0.00052 -0.00090 0.03593 0.03501 -2.07352 D21 1.02741 0.00047 -0.00005 0.02936 0.02932 1.05672 D22 2.07369 0.00050 -0.00123 0.03627 0.03505 2.10874 D23 -1.07355 0.00045 -0.00038 0.02971 0.02935 -1.04420 D24 0.02426 -0.00039 -0.00094 0.02545 0.02449 0.04874 D25 -3.12299 -0.00045 -0.00009 0.01889 0.01879 -3.10420 D26 3.13883 0.00001 0.00057 -0.00242 -0.00186 3.13696 D27 -0.00332 -0.00009 0.00047 -0.00520 -0.00474 -0.00806 D28 0.00306 0.00007 -0.00030 0.00439 0.00410 0.00716 D29 -3.13909 -0.00002 -0.00041 0.00162 0.00122 -3.13786 Item Value Threshold Converged? Maximum Force 0.005436 0.000450 NO RMS Force 0.001302 0.000300 NO Maximum Displacement 0.053975 0.001800 NO RMS Displacement 0.017479 0.001200 NO Predicted change in Energy=-1.787167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290790 -4.029056 -2.219858 2 6 0 0.564253 -5.020605 -2.360347 3 6 0 -1.397120 -3.985114 -1.195329 4 6 0 -1.175359 -2.844560 -0.170505 5 6 0 -2.282834 -2.793256 0.852403 6 6 0 -3.089348 -1.769041 1.037975 7 1 0 -0.214038 -3.164547 -2.856988 8 1 0 1.340956 -4.996778 -3.099873 9 1 0 0.519474 -5.899247 -1.743853 10 1 0 -2.350891 -3.825412 -1.688588 11 1 0 -1.453632 -4.934105 -0.673270 12 1 0 -0.223171 -3.007400 0.325165 13 1 0 -1.113267 -1.896143 -0.692918 14 1 0 -2.401514 -3.680183 1.451398 15 1 0 -3.864890 -1.787571 1.778867 16 1 0 -3.004898 -0.868550 0.458322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316816 0.000000 3 C 1.508494 2.505292 0.000000 4 C 2.526923 3.543561 1.549292 0.000000 5 C 3.864483 4.836192 2.529471 1.508468 0.000000 6 C 4.853151 5.955675 3.572432 2.506097 1.316783 7 H 1.076663 2.073003 2.198664 2.871188 4.263491 8 H 2.091293 1.072724 3.485371 4.420982 5.797229 9 H 2.093017 1.074282 2.763714 3.831318 4.923480 10 H 2.137227 3.221461 1.085583 2.156043 2.743467 11 H 2.136176 2.631647 1.084584 2.167120 2.756536 12 H 2.743263 3.447463 2.155454 1.085757 2.136832 13 H 2.749060 3.918756 2.167208 1.084557 2.135584 14 H 4.249116 5.012175 2.847272 2.198248 1.076810 15 H 5.812766 6.870437 4.445776 3.485807 2.091085 16 H 4.952558 6.158189 3.877176 2.765367 2.093125 6 7 8 9 10 6 C 0.000000 7 H 5.038411 0.000000 8 H 6.867873 2.415383 0.000000 9 H 6.149859 3.042317 1.824301 0.000000 10 H 3.494013 2.523498 4.122325 3.541588 0.000000 11 H 3.952412 3.071897 3.701629 2.443521 1.750756 12 H 3.202594 3.186044 4.258522 3.632511 3.041634 13 H 2.630027 2.664706 4.629318 4.449174 2.499029 14 H 2.072800 4.859333 6.037680 4.864776 3.143750 15 H 1.072720 6.059367 7.823168 6.966928 4.297468 16 H 1.074250 4.904262 6.970615 6.525235 3.712140 11 12 13 14 15 11 H 0.000000 12 H 2.494614 0.000000 13 H 3.057032 1.750330 0.000000 14 H 2.642918 2.542875 3.072535 0.000000 15 H 4.661310 4.106501 3.700397 2.414681 0.000000 16 H 4.496184 3.511470 2.441223 3.042295 1.824287 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874345 -0.444216 0.190917 2 6 0 2.960626 0.204548 -0.173916 3 6 0 0.553349 0.205581 0.519991 4 6 0 -0.545276 -0.198477 -0.494932 5 6 0 -1.869605 0.444462 -0.165907 6 6 0 -2.972825 -0.211869 0.127439 7 1 0 1.891445 -1.518817 0.255277 8 1 0 3.873489 -0.308037 -0.407739 9 1 0 2.982438 1.275953 -0.249390 10 1 0 0.232430 -0.092852 1.513187 11 1 0 0.663998 1.284503 0.522336 12 1 0 -0.225242 0.104055 -1.487363 13 1 0 -0.652159 -1.277735 -0.501435 14 1 0 -1.875508 1.521247 -0.170395 15 1 0 -3.888545 0.296957 0.358268 16 1 0 -3.006035 -1.285451 0.145697 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1616559 1.3578284 1.3391430 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0230179519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692492833 A.U. after 10 cycles Convg = 0.9383D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000724295 -0.000801524 -0.000107131 2 6 -0.000936604 0.000978309 0.000088109 3 6 -0.000398270 -0.001234931 -0.000686610 4 6 0.000297926 0.001425763 0.000586084 5 6 -0.000669553 0.000602700 0.000195989 6 6 0.000730908 -0.001085442 -0.000337724 7 1 0.000033873 0.000132278 -0.000141656 8 1 0.000453985 -0.000036535 -0.000238182 9 1 -0.000018313 -0.000194217 0.000143544 10 1 -0.000097049 0.000344331 0.000001281 11 1 0.000045157 -0.000152989 0.000257055 12 1 0.000040864 -0.000469288 -0.000019361 13 1 0.000045326 0.000212411 -0.000207635 14 1 0.000139946 0.000009198 0.000332256 15 1 -0.000499481 0.000027853 0.000195425 16 1 0.000106992 0.000242084 -0.000061444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425763 RMS 0.000493777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001190412 RMS 0.000266278 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= 1.09D+00 RLast= 8.18D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00291 0.00555 0.00652 0.01575 0.01585 Eigenvalues --- 0.02865 0.02875 0.02879 0.02887 0.04208 Eigenvalues --- 0.04237 0.05345 0.05463 0.08802 0.09147 Eigenvalues --- 0.12704 0.12976 0.15627 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16336 0.21620 0.21966 Eigenvalues --- 0.22001 0.22261 0.27784 0.31495 0.31637 Eigenvalues --- 0.31967 0.32017 0.32059 0.32222 0.33291 Eigenvalues --- 0.33407 0.33567 0.33636 0.33650 0.34810 Eigenvalues --- 0.57085 0.700111000.000001000.000001000.00000 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=-4.29119635D-05. Quartic linear search produced a step of 0.11531. Iteration 1 RMS(Cart)= 0.01352072 RMS(Int)= 0.00008314 Iteration 2 RMS(Cart)= 0.00013303 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48842 -0.00089 0.00089 -0.00184 -0.00095 2.48747 R2 2.85064 0.00036 -0.00011 0.00127 0.00116 2.85180 R3 2.03460 0.00019 0.00035 0.00044 0.00079 2.03538 R4 2.02715 0.00049 0.00028 0.00142 0.00170 2.02886 R5 2.03010 0.00024 0.00043 0.00062 0.00104 2.03114 R6 2.92774 0.00119 0.00089 0.00486 0.00575 2.93349 R7 2.05145 0.00014 0.00001 0.00020 0.00021 2.05166 R8 2.04957 0.00026 0.00013 0.00062 0.00076 2.05032 R9 2.85059 0.00035 -0.00009 0.00125 0.00116 2.85175 R10 2.05178 0.00010 -0.00003 0.00006 0.00002 2.05181 R11 2.04952 0.00029 0.00018 0.00075 0.00093 2.05044 R12 2.48836 -0.00087 0.00089 -0.00182 -0.00092 2.48744 R13 2.03488 0.00016 0.00036 0.00034 0.00070 2.03557 R14 2.02715 0.00050 0.00027 0.00143 0.00170 2.02885 R15 2.03004 0.00024 0.00044 0.00063 0.00106 2.03110 A1 2.17804 0.00006 -0.00026 0.00037 0.00011 2.17816 A2 2.08885 -0.00007 0.00098 -0.00028 0.00070 2.08956 A3 2.01618 0.00001 -0.00072 -0.00013 -0.00085 2.01532 A4 2.12583 0.00015 0.00028 0.00115 0.00143 2.12726 A5 2.12653 -0.00008 0.00062 -0.00048 0.00014 2.12667 A6 2.03081 -0.00006 -0.00090 -0.00066 -0.00156 2.02926 A7 1.94521 -0.00012 -0.00129 -0.00118 -0.00247 1.94274 A8 1.91775 0.00011 0.00012 0.00056 0.00067 1.91842 A9 1.91733 0.00011 0.00065 0.00163 0.00227 1.91960 A10 1.89443 -0.00018 0.00034 -0.00287 -0.00254 1.89189 A11 1.91049 -0.00003 -0.00045 -0.00042 -0.00087 1.90962 A12 1.87722 0.00011 0.00071 0.00236 0.00306 1.88029 A13 1.94820 -0.00029 -0.00136 -0.00218 -0.00354 1.94466 A14 1.89346 -0.00012 0.00058 -0.00262 -0.00204 1.89143 A15 1.91064 -0.00001 -0.00056 -0.00038 -0.00094 1.90970 A16 1.91706 0.00014 0.00022 0.00048 0.00068 1.91774 A17 1.91657 0.00020 0.00059 0.00225 0.00282 1.91939 A18 1.87637 0.00010 0.00061 0.00257 0.00318 1.87955 A19 2.17936 -0.00005 -0.00033 -0.00020 -0.00053 2.17883 A20 2.01542 0.00008 -0.00068 0.00030 -0.00038 2.01504 A21 2.08835 -0.00004 0.00100 -0.00013 0.00087 2.08922 A22 2.12552 0.00016 0.00028 0.00125 0.00153 2.12705 A23 2.12682 -0.00010 0.00060 -0.00059 0.00001 2.12683 A24 2.03084 -0.00006 -0.00089 -0.00065 -0.00154 2.02930 D1 -3.12953 0.00011 -0.00015 0.00494 0.00479 -3.12474 D2 0.01695 0.00002 0.00009 0.00149 0.00157 0.01853 D3 -0.00463 0.00007 -0.00021 0.00222 0.00200 -0.00262 D4 -3.14133 -0.00002 0.00003 -0.00123 -0.00121 3.14064 D5 2.00750 0.00004 -0.00005 -0.00125 -0.00130 2.00620 D6 -2.17502 -0.00019 -0.00038 -0.00525 -0.00564 -2.18065 D7 -0.11311 0.00008 0.00094 -0.00105 -0.00010 -0.11321 D8 -1.11802 0.00007 0.00000 0.00136 0.00136 -1.11666 D9 0.98264 -0.00016 -0.00033 -0.00264 -0.00297 0.97967 D10 3.04456 0.00012 0.00099 0.00157 0.00256 3.04711 D11 3.13721 0.00002 -0.00050 0.00226 0.00177 3.13898 D12 -1.03128 -0.00007 -0.00069 -0.00026 -0.00095 -1.03222 D13 1.01152 -0.00003 0.00006 0.00113 0.00118 1.01270 D14 1.02288 0.00007 -0.00006 0.00422 0.00415 1.02704 D15 3.13758 -0.00002 -0.00026 0.00169 0.00144 3.13902 D16 -1.10280 0.00002 0.00050 0.00308 0.00357 -1.09924 D17 -1.02140 0.00006 -0.00085 0.00326 0.00241 -1.01899 D18 1.09330 -0.00003 -0.00105 0.00074 -0.00031 1.09300 D19 3.13610 0.00001 -0.00029 0.00212 0.00182 3.13792 D20 -2.07352 0.00009 0.00404 0.02405 0.02809 -2.04543 D21 1.05672 0.00006 0.00338 0.02134 0.02473 1.08145 D22 2.10874 0.00034 0.00404 0.02844 0.03248 2.14122 D23 -1.04420 0.00031 0.00338 0.02573 0.02912 -1.01508 D24 0.04874 0.00002 0.00282 0.02366 0.02648 0.07522 D25 -3.10420 -0.00001 0.00217 0.02095 0.02312 -3.08108 D26 3.13696 -0.00017 -0.00022 -0.00730 -0.00752 3.12945 D27 -0.00806 -0.00012 -0.00055 -0.00539 -0.00594 -0.01400 D28 0.00716 -0.00013 0.00047 -0.00449 -0.00401 0.00315 D29 -3.13786 -0.00008 0.00014 -0.00258 -0.00243 -3.14030 Item Value Threshold Converged? Maximum Force 0.001190 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.041370 0.001800 NO RMS Displacement 0.013537 0.001200 NO Predicted change in Energy=-2.352770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292302 -4.027312 -2.219565 2 6 0 0.557931 -5.021913 -2.362920 3 6 0 -1.398672 -3.981040 -1.194279 4 6 0 -1.166871 -2.842211 -0.165160 5 6 0 -2.273809 -2.791377 0.859255 6 6 0 -3.095111 -1.776868 1.029148 7 1 0 -0.210802 -3.159660 -2.852524 8 1 0 1.338364 -4.999038 -3.099852 9 1 0 0.508576 -5.903149 -1.749523 10 1 0 -2.351503 -3.810006 -1.685793 11 1 0 -1.461362 -4.930673 -0.673263 12 1 0 -0.215125 -3.015111 0.327973 13 1 0 -1.100450 -1.892923 -0.686476 14 1 0 -2.379622 -3.671945 1.470579 15 1 0 -3.874671 -1.796035 1.767106 16 1 0 -3.021638 -0.882307 0.437891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316313 0.000000 3 C 1.509107 2.505481 0.000000 4 C 2.527828 3.543472 1.552337 0.000000 5 C 3.864329 4.834920 2.529460 1.509080 0.000000 6 C 4.845036 5.948207 3.560886 2.505880 1.316294 7 H 1.077079 2.073319 2.198971 2.869977 4.262503 8 H 2.092422 1.073624 3.486960 4.420467 5.796214 9 H 2.093110 1.074834 2.764127 3.832320 4.922450 10 H 2.138326 3.223666 1.085691 2.156920 2.742428 11 H 2.138647 2.634542 1.084984 2.169462 2.754136 12 H 2.742345 3.444673 2.156630 1.085769 2.137872 13 H 2.749378 3.918070 2.169569 1.085048 2.138522 14 H 4.254451 5.014713 2.856444 2.198833 1.077179 15 H 5.805644 6.863772 4.435608 3.487164 2.092285 16 H 4.939879 6.147699 3.860071 2.764969 2.093167 6 7 8 9 10 6 C 0.000000 7 H 5.029784 0.000000 8 H 6.861977 2.417519 0.000000 9 H 6.142782 3.043164 1.824652 0.000000 10 H 3.472393 2.523253 4.126557 3.544766 0.000000 11 H 3.938759 3.074014 3.705601 2.446365 1.753129 12 H 3.212353 3.183783 4.254325 3.630495 3.041582 13 H 2.633535 2.662303 4.628191 4.449826 2.497794 14 H 2.073187 4.863685 6.039324 4.867136 3.159516 15 H 1.073621 6.051808 7.818071 6.960454 4.277690 16 H 1.074813 4.890191 6.962235 6.515831 3.678388 11 12 13 14 15 11 H 0.000000 12 H 2.494986 0.000000 13 H 3.059143 1.752773 0.000000 14 H 2.650218 2.534171 3.074750 0.000000 15 H 4.648162 4.116980 3.704828 2.417052 0.000000 16 H 4.478659 3.526677 2.444690 3.043142 1.824658 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.872716 0.447454 0.184239 2 6 0 -2.959164 -0.209388 -0.163422 3 6 0 -0.549690 -0.194431 0.523343 4 6 0 0.544794 0.190177 -0.508127 5 6 0 1.869885 -0.447521 -0.169309 6 6 0 2.966433 0.213663 0.135728 7 1 0 -1.888960 1.523693 0.223545 8 1 0 -3.873299 0.296770 -0.410058 9 1 0 -2.980971 -1.282774 -0.214749 10 1 0 -0.222747 0.129391 1.506691 11 1 0 -0.657109 -1.273765 0.549639 12 1 0 0.218580 -0.136191 -1.490961 13 1 0 0.649674 1.269753 -0.537185 14 1 0 1.879982 -1.524641 -0.174156 15 1 0 3.882577 -0.289930 0.380139 16 1 0 2.995027 1.287967 0.152378 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0437269 1.3600078 1.3419655 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0103295110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692522558 A.U. after 12 cycles Convg = 0.5044D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097474 -0.000205340 0.000110781 2 6 0.000138430 0.000123775 -0.000011016 3 6 0.000023963 -0.000067368 -0.000210533 4 6 -0.000049774 0.000204686 0.000161193 5 6 -0.000049795 0.000154401 -0.000042634 6 6 -0.000203189 -0.000143513 -0.000060264 7 1 0.000026268 -0.000158336 -0.000004678 8 1 -0.000186357 0.000027496 0.000061041 9 1 -0.000084836 0.000130803 -0.000069477 10 1 0.000002293 0.000007480 0.000096040 11 1 0.000013428 0.000120379 -0.000117552 12 1 -0.000003053 -0.000106284 -0.000116351 13 1 -0.000007202 -0.000128485 0.000180162 14 1 0.000046315 0.000216204 0.000048195 15 1 0.000156370 -0.000038009 -0.000086546 16 1 0.000079666 -0.000137888 0.000061641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216204 RMS 0.000114702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000296770 RMS 0.000093581 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= 1.26D+00 RLast= 7.00D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00287 0.00317 0.00653 0.01578 0.01603 Eigenvalues --- 0.02843 0.02875 0.02879 0.03016 0.04233 Eigenvalues --- 0.04365 0.05464 0.05566 0.08909 0.09107 Eigenvalues --- 0.12683 0.12944 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16031 0.16868 0.21749 0.21983 Eigenvalues --- 0.22002 0.22924 0.27727 0.31495 0.31783 Eigenvalues --- 0.31992 0.32036 0.32060 0.32481 0.33291 Eigenvalues --- 0.33398 0.33568 0.33648 0.33777 0.38704 Eigenvalues --- 0.57085 0.673911000.000001000.000001000.00000 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=-1.23057209D-05. Quartic linear search produced a step of 0.36213. Iteration 1 RMS(Cart)= 0.01341466 RMS(Int)= 0.00008282 Iteration 2 RMS(Cart)= 0.00012166 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48747 -0.00030 -0.00034 -0.00002 -0.00037 2.48710 R2 2.85180 -0.00006 0.00042 -0.00047 -0.00005 2.85175 R3 2.03538 -0.00012 0.00028 -0.00039 -0.00011 2.03528 R4 2.02886 -0.00018 0.00062 -0.00075 -0.00013 2.02872 R5 2.03114 -0.00014 0.00038 -0.00043 -0.00006 2.03109 R6 2.93349 0.00011 0.00208 0.00060 0.00268 2.93617 R7 2.05166 -0.00004 0.00007 -0.00028 -0.00020 2.05145 R8 2.05032 -0.00016 0.00027 -0.00074 -0.00047 2.04986 R9 2.85175 -0.00007 0.00042 -0.00050 -0.00008 2.85167 R10 2.05181 -0.00004 0.00001 -0.00027 -0.00026 2.05155 R11 2.05044 -0.00020 0.00034 -0.00088 -0.00054 2.04990 R12 2.48744 -0.00028 -0.00033 0.00002 -0.00032 2.48712 R13 2.03557 -0.00015 0.00025 -0.00050 -0.00025 2.03532 R14 2.02885 -0.00017 0.00062 -0.00074 -0.00012 2.02873 R15 2.03110 -0.00014 0.00039 -0.00043 -0.00004 2.03106 A1 2.17816 0.00007 0.00004 0.00026 0.00030 2.17845 A2 2.08956 -0.00012 0.00025 -0.00030 -0.00004 2.08951 A3 2.01532 0.00006 -0.00031 0.00009 -0.00022 2.01510 A4 2.12726 -0.00003 0.00052 -0.00018 0.00033 2.12759 A5 2.12667 -0.00007 0.00005 -0.00014 -0.00009 2.12658 A6 2.02926 0.00010 -0.00056 0.00031 -0.00025 2.02900 A7 1.94274 0.00013 -0.00089 0.00023 -0.00066 1.94208 A8 1.91842 0.00004 0.00024 0.00105 0.00129 1.91971 A9 1.91960 -0.00009 0.00082 -0.00070 0.00012 1.91972 A10 1.89189 -0.00009 -0.00092 0.00000 -0.00092 1.89097 A11 1.90962 0.00000 -0.00032 -0.00039 -0.00071 1.90892 A12 1.88029 0.00001 0.00111 -0.00019 0.00091 1.88120 A13 1.94466 0.00001 -0.00128 -0.00056 -0.00184 1.94281 A14 1.89143 -0.00007 -0.00074 0.00013 -0.00061 1.89082 A15 1.90970 0.00002 -0.00034 -0.00043 -0.00077 1.90893 A16 1.91774 0.00009 0.00025 0.00148 0.00172 1.91946 A17 1.91939 -0.00006 0.00102 -0.00080 0.00022 1.91961 A18 1.87955 0.00001 0.00115 0.00022 0.00137 1.88092 A19 2.17883 0.00004 -0.00019 0.00007 -0.00012 2.17871 A20 2.01504 0.00006 -0.00014 0.00008 -0.00006 2.01497 A21 2.08922 -0.00010 0.00031 -0.00015 0.00016 2.08939 A22 2.12705 -0.00002 0.00055 -0.00008 0.00048 2.12753 A23 2.12683 -0.00008 0.00000 -0.00021 -0.00021 2.12662 A24 2.02930 0.00010 -0.00056 0.00028 -0.00028 2.02903 D1 -3.12474 -0.00007 0.00173 -0.00442 -0.00268 -3.12743 D2 0.01853 0.00002 0.00057 0.00026 0.00083 0.01935 D3 -0.00262 -0.00004 0.00073 -0.00154 -0.00081 -0.00344 D4 3.14064 0.00005 -0.00044 0.00313 0.00270 -3.13984 D5 2.00620 0.00001 -0.00047 -0.00177 -0.00224 2.00396 D6 -2.18065 0.00001 -0.00204 -0.00093 -0.00297 -2.18363 D7 -0.11321 -0.00001 -0.00004 -0.00095 -0.00099 -0.11420 D8 -1.11666 -0.00002 0.00049 -0.00453 -0.00404 -1.12070 D9 0.97967 -0.00002 -0.00108 -0.00369 -0.00477 0.97490 D10 3.04711 -0.00004 0.00093 -0.00372 -0.00279 3.04432 D11 3.13898 0.00000 0.00064 0.00107 0.00171 3.14068 D12 -1.03222 0.00007 -0.00034 0.00264 0.00230 -1.02993 D13 1.01270 0.00005 0.00043 0.00274 0.00317 1.01587 D14 1.02704 -0.00007 0.00150 -0.00038 0.00112 1.02816 D15 3.13902 -0.00001 0.00052 0.00119 0.00171 3.14073 D16 -1.09924 -0.00002 0.00129 0.00129 0.00258 -1.09666 D17 -1.01899 -0.00003 0.00087 0.00007 0.00094 -1.01805 D18 1.09300 0.00004 -0.00011 0.00164 0.00153 1.09453 D19 3.13792 0.00002 0.00066 0.00174 0.00240 3.14032 D20 -2.04543 0.00008 0.01017 0.01867 0.02884 -2.01658 D21 1.08145 0.00008 0.00895 0.01827 0.02723 1.10868 D22 2.14122 0.00011 0.01176 0.01789 0.02966 2.17088 D23 -1.01508 0.00010 0.01055 0.01749 0.02804 -0.98704 D24 0.07522 0.00008 0.00959 0.01721 0.02679 0.10201 D25 -3.08108 0.00008 0.00837 0.01681 0.02518 -3.05591 D26 3.12945 0.00002 -0.00272 0.00147 -0.00125 3.12820 D27 -0.01400 -0.00003 -0.00215 -0.00143 -0.00358 -0.01758 D28 0.00315 0.00002 -0.00145 0.00189 0.00043 0.00358 D29 -3.14030 -0.00003 -0.00088 -0.00101 -0.00189 3.14099 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.041095 0.001800 NO RMS Displacement 0.013426 0.001200 NO Predicted change in Energy=-8.403922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292272 -4.024555 -2.218359 2 6 0 0.552798 -5.022945 -2.364109 3 6 0 -1.399019 -3.975133 -1.193665 4 6 0 -1.159081 -2.841076 -0.159015 5 6 0 -2.265943 -2.789987 0.865407 6 6 0 -3.101641 -1.784999 1.019660 7 1 0 -0.207039 -3.156334 -2.849947 8 1 0 1.332268 -5.003334 -3.102053 9 1 0 0.498069 -5.905923 -1.753732 10 1 0 -2.350754 -3.794778 -1.683730 11 1 0 -1.467834 -4.925875 -0.675972 12 1 0 -0.207693 -3.022057 0.331601 13 1 0 -1.088978 -1.890463 -0.676826 14 1 0 -2.359450 -3.662678 1.489664 15 1 0 -3.881209 -1.803595 1.757531 16 1 0 -3.039292 -0.897837 0.416144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316119 0.000000 3 C 1.509082 2.505482 0.000000 4 C 2.528414 3.543096 1.553756 0.000000 5 C 3.863825 4.833340 2.529013 1.509037 0.000000 6 C 4.836624 5.940464 3.548861 2.505616 1.316126 7 H 1.077021 2.073072 2.198753 2.871739 4.263467 8 H 2.092380 1.073554 3.486986 4.420821 5.795409 9 H 2.092860 1.074805 2.764158 3.831783 4.920234 10 H 2.139153 3.225201 1.085583 2.157403 2.741332 11 H 2.138524 2.634803 1.084737 2.170014 2.752243 12 H 2.741250 3.442202 2.157324 1.085632 2.138971 13 H 2.750529 3.918520 2.170045 1.084761 2.138428 14 H 4.260706 5.018275 2.867109 2.198649 1.077046 15 H 5.798347 6.856570 4.425652 3.487046 2.092352 16 H 4.925757 6.135913 3.840798 2.764448 2.092878 6 7 8 9 10 6 C 0.000000 7 H 5.023259 0.000000 8 H 6.856074 2.417526 0.000000 9 H 6.134463 3.042877 1.824424 0.000000 10 H 3.451284 2.522535 4.127577 3.546495 0.000000 11 H 3.925506 3.073605 3.705731 2.446801 1.753427 12 H 3.221595 3.184380 4.252872 3.628139 3.041606 13 H 2.634388 2.665089 4.629700 4.449984 2.496468 14 H 2.073025 4.870470 6.042351 4.870029 3.176154 15 H 1.073557 6.046344 7.812440 6.952419 4.260209 16 H 1.074790 4.877480 6.952938 6.504014 3.643600 11 12 13 14 15 11 H 0.000000 12 H 2.495533 0.000000 13 H 3.058964 1.753309 0.000000 14 H 2.660944 2.526176 3.073845 0.000000 15 H 4.636264 4.124639 3.705427 2.417373 0.000000 16 H 4.459516 3.540820 2.446143 3.042856 1.824428 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870942 0.451565 0.174503 2 6 0 -2.957470 -0.215247 -0.152584 3 6 0 -0.545989 -0.179352 0.526318 4 6 0 0.544381 0.177915 -0.521351 5 6 0 1.870062 -0.451493 -0.169772 6 6 0 2.959873 0.216615 0.143489 7 1 0 -1.888893 1.528359 0.187427 8 1 0 -3.873721 0.282882 -0.407281 9 1 0 -2.978260 -1.289615 -0.175066 10 1 0 -0.214046 0.172047 1.498338 11 1 0 -0.651807 -1.257469 0.582176 12 1 0 0.212677 -0.174338 -1.493199 13 1 0 0.649307 1.256094 -0.578153 14 1 0 1.885908 -1.528422 -0.170959 15 1 0 3.876643 -0.280651 0.398016 16 1 0 2.982705 1.291100 0.155086 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9483197 1.3623911 1.3449537 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0501830393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692532379 A.U. after 10 cycles Convg = 0.3096D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000251974 -0.000037433 -0.000044432 2 6 0.000097894 -0.000214040 -0.000134007 3 6 0.000400049 0.000426124 0.000256094 4 6 -0.000371514 -0.000356074 -0.000251353 5 6 0.000207059 0.000000618 0.000037028 6 6 -0.000151143 0.000159333 0.000063234 7 1 0.000096685 -0.000084184 0.000016959 8 1 -0.000080203 0.000115433 0.000101387 9 1 -0.000027061 0.000143090 0.000018878 10 1 0.000033905 -0.000057209 0.000026427 11 1 -0.000064172 -0.000023984 -0.000079458 12 1 -0.000044371 0.000024773 -0.000044647 13 1 0.000067875 0.000018644 0.000098162 14 1 -0.000053514 0.000113680 0.000025652 15 1 0.000090549 -0.000106102 -0.000092819 16 1 0.000049937 -0.000122667 0.000002895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426124 RMS 0.000153946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000334910 RMS 0.000080617 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= 1.17D+00 RLast= 6.89D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00211 0.00292 0.00652 0.01577 0.01642 Eigenvalues --- 0.02869 0.02875 0.02900 0.03180 0.04243 Eigenvalues --- 0.04493 0.05480 0.05681 0.09086 0.09224 Eigenvalues --- 0.12675 0.12903 0.15999 0.15999 0.16000 Eigenvalues --- 0.16005 0.16142 0.16782 0.21837 0.21997 Eigenvalues --- 0.22125 0.23158 0.29681 0.31497 0.32002 Eigenvalues --- 0.32055 0.32169 0.32200 0.32487 0.33291 Eigenvalues --- 0.33432 0.33568 0.33648 0.33846 0.37599 Eigenvalues --- 0.57087 0.682261000.000001000.000001000.00000 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=-4.07615944D-06. Quartic linear search produced a step of 0.20223. Iteration 1 RMS(Cart)= 0.00653251 RMS(Int)= 0.00001998 Iteration 2 RMS(Cart)= 0.00003141 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48710 -0.00004 -0.00007 0.00008 0.00000 2.48711 R2 2.85175 -0.00009 -0.00001 -0.00028 -0.00029 2.85146 R3 2.03528 -0.00007 -0.00002 -0.00010 -0.00012 2.03515 R4 2.02872 -0.00013 -0.00003 -0.00025 -0.00027 2.02845 R5 2.03109 -0.00011 -0.00001 -0.00018 -0.00019 2.03089 R6 2.93617 -0.00033 0.00054 -0.00075 -0.00021 2.93597 R7 2.05145 -0.00005 -0.00004 -0.00016 -0.00020 2.05125 R8 2.04986 -0.00001 -0.00009 0.00004 -0.00006 2.04980 R9 2.85167 -0.00008 -0.00002 -0.00023 -0.00025 2.85142 R10 2.05155 -0.00006 -0.00005 -0.00023 -0.00028 2.05127 R11 2.04990 -0.00003 -0.00011 0.00001 -0.00009 2.04981 R12 2.48712 -0.00005 -0.00006 0.00006 -0.00001 2.48711 R13 2.03532 -0.00007 -0.00005 -0.00011 -0.00016 2.03516 R14 2.02873 -0.00013 -0.00002 -0.00026 -0.00028 2.02845 R15 2.03106 -0.00010 -0.00001 -0.00016 -0.00017 2.03089 A1 2.17845 -0.00001 0.00006 -0.00010 -0.00005 2.17841 A2 2.08951 -0.00010 -0.00001 -0.00046 -0.00046 2.08905 A3 2.01510 0.00011 -0.00005 0.00052 0.00047 2.01557 A4 2.12759 -0.00008 0.00007 -0.00038 -0.00032 2.12727 A5 2.12658 -0.00005 -0.00002 -0.00018 -0.00020 2.12639 A6 2.02900 0.00012 -0.00005 0.00058 0.00052 2.02953 A7 1.94208 0.00022 -0.00013 0.00091 0.00078 1.94285 A8 1.91971 -0.00007 0.00026 -0.00041 -0.00014 1.91957 A9 1.91972 -0.00009 0.00002 -0.00004 -0.00002 1.91970 A10 1.89097 -0.00005 -0.00019 -0.00020 -0.00038 1.89059 A11 1.90892 0.00000 -0.00014 0.00032 0.00018 1.90910 A12 1.88120 -0.00002 0.00018 -0.00064 -0.00045 1.88075 A13 1.94281 0.00015 -0.00037 0.00045 0.00008 1.94290 A14 1.89082 -0.00004 -0.00012 -0.00013 -0.00026 1.89056 A15 1.90893 0.00001 -0.00016 0.00031 0.00016 1.90909 A16 1.91946 -0.00004 0.00035 -0.00022 0.00013 1.91959 A17 1.91961 -0.00007 0.00004 0.00005 0.00009 1.91971 A18 1.88092 -0.00002 0.00028 -0.00049 -0.00022 1.88070 A19 2.17871 -0.00002 -0.00002 -0.00024 -0.00027 2.17844 A20 2.01497 0.00011 -0.00001 0.00060 0.00059 2.01556 A21 2.08939 -0.00009 0.00003 -0.00039 -0.00036 2.08903 A22 2.12753 -0.00007 0.00010 -0.00036 -0.00026 2.12726 A23 2.12662 -0.00005 -0.00004 -0.00020 -0.00024 2.12638 A24 2.02903 0.00012 -0.00006 0.00056 0.00051 2.02954 D1 -3.12743 0.00008 -0.00054 0.00384 0.00330 -3.12413 D2 0.01935 -0.00003 0.00017 -0.00050 -0.00033 0.01902 D3 -0.00344 0.00004 -0.00016 0.00098 0.00082 -0.00262 D4 -3.13984 -0.00007 0.00055 -0.00336 -0.00281 3.14053 D5 2.00396 -0.00001 -0.00045 -0.00226 -0.00271 2.00125 D6 -2.18363 0.00002 -0.00060 -0.00218 -0.00278 -2.18641 D7 -0.11420 -0.00009 -0.00020 -0.00324 -0.00344 -0.11764 D8 -1.12070 0.00003 -0.00082 0.00050 -0.00032 -1.12102 D9 0.97490 0.00006 -0.00097 0.00057 -0.00039 0.97451 D10 3.04432 -0.00005 -0.00056 -0.00048 -0.00105 3.04328 D11 3.14068 0.00000 0.00035 0.00051 0.00085 3.14154 D12 -1.02993 0.00002 0.00046 0.00043 0.00089 -1.02903 D13 1.01587 -0.00002 0.00064 -0.00006 0.00058 1.01645 D14 1.02816 -0.00002 0.00023 0.00058 0.00080 1.02896 D15 3.14073 0.00000 0.00035 0.00050 0.00084 3.14158 D16 -1.09666 -0.00004 0.00052 0.00000 0.00053 -1.09613 D17 -1.01805 0.00003 0.00019 0.00127 0.00146 -1.01659 D18 1.09453 0.00005 0.00031 0.00119 0.00150 1.09603 D19 3.14032 0.00001 0.00049 0.00070 0.00118 3.14151 D20 -2.01658 0.00003 0.00583 0.00861 0.01444 -2.00214 D21 1.10868 0.00000 0.00551 0.00644 0.01194 1.12062 D22 2.17088 0.00001 0.00600 0.00863 0.01463 2.18551 D23 -0.98704 -0.00002 0.00567 0.00645 0.01213 -0.97491 D24 0.10201 0.00010 0.00542 0.00934 0.01476 0.11677 D25 -3.05591 0.00007 0.00509 0.00717 0.01226 -3.04365 D26 3.12820 -0.00006 -0.00025 -0.00312 -0.00337 3.12483 D27 -0.01758 0.00000 -0.00072 -0.00083 -0.00155 -0.01913 D28 0.00358 -0.00003 0.00009 -0.00087 -0.00078 0.00281 D29 3.14099 0.00003 -0.00038 0.00142 0.00104 -3.14116 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.020380 0.001800 NO RMS Displacement 0.006536 0.001200 NO Predicted change in Energy=-2.328043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293564 -4.023662 -2.218872 2 6 0 0.549499 -5.023699 -2.364978 3 6 0 -1.399370 -3.971958 -1.193500 4 6 0 -1.155611 -2.841027 -0.156488 5 6 0 -2.261408 -2.789228 0.868851 6 6 0 -3.103831 -1.788743 1.015586 7 1 0 -0.205301 -3.155035 -2.849371 8 1 0 1.330137 -5.004171 -3.101478 9 1 0 0.493537 -5.906134 -1.754110 10 1 0 -2.350555 -3.787131 -1.682727 11 1 0 -1.471866 -4.923583 -0.677995 12 1 0 -0.204422 -3.025890 0.332739 13 1 0 -1.083027 -1.889414 -0.672010 14 1 0 -2.349965 -3.658001 1.499115 15 1 0 -3.884104 -1.807987 1.752479 16 1 0 -3.047219 -0.905907 0.405359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316122 0.000000 3 C 1.508929 2.505316 0.000000 4 C 2.528868 3.542440 1.553647 0.000000 5 C 3.863970 4.832361 2.528884 1.508904 0.000000 6 C 4.832616 5.936327 3.542835 2.505319 1.316122 7 H 1.076955 2.072743 2.198880 2.872857 4.264571 8 H 2.092079 1.073410 3.486552 4.419400 5.793848 9 H 2.092662 1.074702 2.763769 3.829748 4.917800 10 H 2.138833 3.225659 1.085475 2.156944 2.741224 11 H 2.138353 2.634739 1.084708 2.170029 2.751650 12 H 2.741206 3.440540 2.156931 1.085485 2.138835 13 H 2.751554 3.918549 2.170027 1.084711 2.138340 14 H 4.264495 5.020283 2.872695 2.198852 1.076960 15 H 5.794205 6.852087 4.419895 3.486546 2.092074 16 H 4.918293 6.129222 3.830461 2.763792 2.092659 6 7 8 9 10 6 C 0.000000 7 H 5.020570 0.000000 8 H 6.851953 2.416698 0.000000 9 H 6.129045 3.042453 1.824510 0.000000 10 H 3.441202 2.522443 4.128139 3.547412 0.000000 11 H 3.919024 3.073568 3.705534 2.446680 1.753026 12 H 3.225428 3.184729 4.249978 3.624624 3.040966 13 H 2.634723 2.667040 4.628972 4.448656 2.495898 14 H 2.072738 4.874617 6.043242 4.870635 3.184462 15 H 1.073409 6.043604 7.807995 6.946562 4.250814 16 H 1.074700 4.871175 6.946576 6.496349 3.625865 11 12 13 14 15 11 H 0.000000 12 H 2.495844 0.000000 13 H 3.058989 1.753010 0.000000 14 H 2.666939 2.522568 3.073568 0.000000 15 H 4.629582 4.127833 3.705510 2.416678 0.000000 16 H 4.449395 3.546984 2.446643 3.042448 1.824515 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870276 0.453832 0.170054 2 6 0 -2.956392 -0.218511 -0.146937 3 6 0 -0.544103 -0.170819 0.527745 4 6 0 0.543988 0.170739 -0.527344 5 6 0 1.870183 -0.453815 -0.169671 6 6 0 2.956553 0.218575 0.146352 7 1 0 -1.889503 1.530611 0.167044 8 1 0 -3.872595 0.275389 -0.409315 9 1 0 -2.975468 -1.293004 -0.156056 10 1 0 -0.209965 0.195439 1.493387 11 1 0 -0.649216 -1.247950 0.600756 12 1 0 0.209831 -0.195548 -1.492978 13 1 0 0.649034 1.247876 -0.600414 14 1 0 1.889358 -1.530599 -0.166261 15 1 0 3.872938 -0.275294 0.408150 16 1 0 2.975861 1.293071 0.154500 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9007266 1.3637311 1.3465543 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0835468910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692534648 A.U. after 9 cycles Convg = 0.9841D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023299 0.000050790 0.000081408 2 6 0.000147972 -0.000029195 0.000078324 3 6 0.000149195 0.000293492 0.000177417 4 6 -0.000143938 -0.000295167 -0.000202818 5 6 0.000034850 -0.000043318 -0.000048739 6 6 -0.000109552 0.000051931 -0.000042332 7 1 0.000002349 -0.000050413 -0.000040981 8 1 -0.000071234 0.000012785 -0.000043954 9 1 -0.000061209 0.000018960 -0.000032697 10 1 -0.000050659 -0.000044994 -0.000001062 11 1 -0.000034179 -0.000034372 -0.000038383 12 1 0.000042303 0.000043349 0.000004755 13 1 0.000031837 0.000033457 0.000039517 14 1 -0.000013096 0.000045052 0.000028296 15 1 0.000054578 -0.000023262 0.000026096 16 1 0.000044083 -0.000029096 0.000015153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295167 RMS 0.000090374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000287432 RMS 0.000045601 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= 9.75D-01 RLast= 3.40D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00185 0.00292 0.00651 0.01580 0.01742 Eigenvalues --- 0.02867 0.02875 0.02904 0.03842 0.04241 Eigenvalues --- 0.04758 0.05455 0.05481 0.08975 0.09095 Eigenvalues --- 0.12679 0.12937 0.15459 0.15999 0.15999 Eigenvalues --- 0.16000 0.16008 0.16240 0.21792 0.21998 Eigenvalues --- 0.22033 0.22353 0.29137 0.31497 0.31932 Eigenvalues --- 0.32002 0.32060 0.32258 0.32504 0.33291 Eigenvalues --- 0.33420 0.33568 0.33648 0.33869 0.36921 Eigenvalues --- 0.57087 0.713461000.000001000.000001000.00000 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=-1.18580448D-06. Quartic linear search produced a step of -0.02329. Iteration 1 RMS(Cart)= 0.00119407 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48711 0.00001 0.00000 -0.00002 -0.00002 2.48708 R2 2.85146 -0.00003 0.00001 -0.00011 -0.00011 2.85136 R3 2.03515 -0.00002 0.00000 -0.00004 -0.00004 2.03511 R4 2.02845 -0.00002 0.00001 -0.00005 -0.00005 2.02840 R5 2.03089 -0.00003 0.00000 -0.00009 -0.00009 2.03080 R6 2.93597 -0.00029 0.00000 -0.00096 -0.00095 2.93501 R7 2.05125 0.00004 0.00000 0.00010 0.00010 2.05135 R8 2.04980 0.00001 0.00000 0.00009 0.00009 2.04989 R9 2.85142 -0.00002 0.00001 -0.00007 -0.00007 2.85135 R10 2.05127 0.00003 0.00001 0.00006 0.00007 2.05134 R11 2.04981 0.00001 0.00000 0.00008 0.00009 2.04989 R12 2.48711 0.00001 0.00000 -0.00003 -0.00003 2.48708 R13 2.03516 -0.00002 0.00000 -0.00005 -0.00005 2.03511 R14 2.02845 -0.00002 0.00001 -0.00005 -0.00005 2.02840 R15 2.03089 -0.00003 0.00000 -0.00009 -0.00008 2.03081 A1 2.17841 -0.00001 0.00000 -0.00004 -0.00004 2.17837 A2 2.08905 -0.00004 0.00001 -0.00034 -0.00033 2.08872 A3 2.01557 0.00005 -0.00001 0.00040 0.00039 2.01596 A4 2.12727 -0.00004 0.00001 -0.00026 -0.00026 2.12702 A5 2.12639 -0.00002 0.00000 -0.00019 -0.00019 2.12620 A6 2.02953 0.00006 -0.00001 0.00045 0.00044 2.02996 A7 1.94285 0.00003 -0.00002 0.00040 0.00038 1.94324 A8 1.91957 0.00000 0.00000 0.00001 0.00001 1.91958 A9 1.91970 -0.00003 0.00000 -0.00020 -0.00020 1.91950 A10 1.89059 0.00001 0.00001 0.00007 0.00008 1.89067 A11 1.90910 0.00002 0.00000 0.00028 0.00028 1.90937 A12 1.88075 -0.00003 0.00001 -0.00059 -0.00058 1.88017 A13 1.94290 0.00003 0.00000 0.00029 0.00029 1.94318 A14 1.89056 0.00001 0.00001 0.00010 0.00010 1.89066 A15 1.90909 0.00002 0.00000 0.00029 0.00029 1.90938 A16 1.91959 -0.00001 0.00000 -0.00002 -0.00003 1.91956 A17 1.91971 -0.00003 0.00000 -0.00015 -0.00016 1.91955 A18 1.88070 -0.00003 0.00001 -0.00052 -0.00052 1.88019 A19 2.17844 -0.00001 0.00001 -0.00011 -0.00010 2.17834 A20 2.01556 0.00005 -0.00001 0.00043 0.00042 2.01598 A21 2.08903 -0.00004 0.00001 -0.00032 -0.00031 2.08872 A22 2.12726 -0.00004 0.00001 -0.00025 -0.00025 2.12702 A23 2.12638 -0.00002 0.00001 -0.00019 -0.00019 2.12619 A24 2.02954 0.00006 -0.00001 0.00044 0.00043 2.02997 D1 -3.12413 -0.00008 -0.00008 -0.00192 -0.00200 -3.12613 D2 0.01902 0.00003 0.00001 0.00028 0.00028 0.01930 D3 -0.00262 -0.00004 -0.00002 -0.00051 -0.00053 -0.00315 D4 3.14053 0.00006 0.00007 0.00169 0.00175 -3.14091 D5 2.00125 0.00001 0.00006 -0.00005 0.00001 2.00126 D6 -2.18641 0.00004 0.00006 0.00030 0.00037 -2.18604 D7 -0.11764 -0.00001 0.00008 -0.00054 -0.00045 -0.11810 D8 -1.12102 -0.00002 0.00001 -0.00140 -0.00139 -1.12241 D9 0.97451 0.00001 0.00001 -0.00105 -0.00104 0.97347 D10 3.04328 -0.00005 0.00002 -0.00188 -0.00186 3.04142 D11 3.14154 0.00000 -0.00002 0.00024 0.00022 -3.14143 D12 -1.02903 0.00002 -0.00002 0.00046 0.00043 -1.02860 D13 1.01645 0.00000 -0.00001 0.00005 0.00003 1.01648 D14 1.02896 -0.00002 -0.00002 -0.00007 -0.00009 1.02888 D15 3.14158 0.00000 -0.00002 0.00015 0.00013 -3.14148 D16 -1.09613 -0.00002 -0.00001 -0.00026 -0.00027 -1.09641 D17 -1.01659 0.00000 -0.00003 0.00044 0.00041 -1.01618 D18 1.09603 0.00002 -0.00003 0.00066 0.00062 1.09665 D19 3.14151 0.00000 -0.00003 0.00025 0.00022 -3.14146 D20 -2.00214 -0.00001 -0.00034 0.00240 0.00206 -2.00008 D21 1.12062 0.00001 -0.00028 0.00312 0.00285 1.12347 D22 2.18551 -0.00003 -0.00034 0.00210 0.00176 2.18727 D23 -0.97491 -0.00001 -0.00028 0.00283 0.00255 -0.97236 D24 0.11677 0.00002 -0.00034 0.00285 0.00251 0.11928 D25 -3.04365 0.00004 -0.00029 0.00358 0.00329 -3.04036 D26 3.12483 0.00005 0.00008 0.00090 0.00098 3.12581 D27 -0.01913 -0.00001 0.00004 -0.00035 -0.00032 -0.01945 D28 0.00281 0.00002 0.00002 0.00014 0.00016 0.00296 D29 -3.14116 -0.00003 -0.00002 -0.00112 -0.00114 3.14089 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003844 0.001800 NO RMS Displacement 0.001194 0.001200 YES Predicted change in Energy=-5.941946D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293059 -4.023164 -2.218535 2 6 0 0.549440 -5.023644 -2.364749 3 6 0 -1.398972 -3.971143 -1.193379 4 6 0 -1.155354 -2.841152 -0.156065 5 6 0 -2.261182 -2.789343 0.869188 6 6 0 -3.104588 -1.789525 1.014675 7 1 0 -0.204741 -3.155160 -2.849849 8 1 0 1.329003 -5.004896 -3.102370 9 1 0 0.492532 -5.906203 -1.754230 10 1 0 -2.350075 -3.786003 -1.682764 11 1 0 -1.472235 -4.923144 -0.678577 12 1 0 -0.204205 -3.026233 0.333237 13 1 0 -1.082229 -1.889130 -0.670850 14 1 0 -2.348694 -3.656957 1.501150 15 1 0 -3.884226 -1.808508 1.752210 16 1 0 -3.048484 -0.907361 0.403507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316108 0.000000 3 C 1.508872 2.505229 0.000000 4 C 2.528733 3.542298 1.553143 0.000000 5 C 3.863918 4.832188 2.528684 1.508868 0.000000 6 C 4.831924 5.935651 3.541763 2.505207 1.316106 7 H 1.076935 2.072521 2.199071 2.873803 4.265444 8 H 2.091900 1.073385 3.486365 4.419789 5.794081 9 H 2.092503 1.074655 2.763476 3.829386 4.917324 10 H 2.138834 3.225530 1.085528 2.156598 2.741112 11 H 2.138198 2.634471 1.084755 2.169821 2.751568 12 H 2.741041 3.440459 2.156590 1.085521 2.138812 13 H 2.751767 3.918777 2.169826 1.084757 2.138231 14 H 4.265653 5.021173 2.874225 2.199081 1.076935 15 H 5.793790 6.851557 4.419273 3.486345 2.091898 16 H 4.916879 6.127975 3.828537 2.763441 2.092500 6 7 8 9 10 6 C 0.000000 7 H 5.020819 0.000000 8 H 6.851671 2.416125 0.000000 9 H 6.128062 3.042172 1.824697 0.000000 10 H 3.439679 2.522402 4.127542 3.546939 0.000000 11 H 3.918067 3.073554 3.705184 2.446169 1.752737 12 H 3.225837 3.185696 4.250791 3.624526 3.040768 13 H 2.634550 2.668493 4.629722 4.448647 2.495903 14 H 2.072519 4.876426 6.044401 4.871259 3.186528 15 H 1.073384 6.044091 7.807791 6.945663 4.250077 16 H 1.074657 4.870709 6.945744 6.494847 3.623103 11 12 13 14 15 11 H 0.000000 12 H 2.495985 0.000000 13 H 3.058988 1.752746 0.000000 14 H 2.668824 2.522036 3.073553 0.000000 15 H 4.628973 4.127819 3.705254 2.416124 0.000000 16 H 4.447694 3.547461 2.446277 3.042171 1.824700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870148 -0.454247 -0.168719 2 6 0 -2.956200 0.219183 0.146119 3 6 0 -0.543788 0.169169 -0.527630 4 6 0 0.543946 -0.169379 0.528056 5 6 0 1.870211 0.454259 0.169201 6 6 0 2.955997 -0.218990 -0.146934 7 1 0 -1.890343 -1.530983 -0.164056 8 1 0 -3.872965 -0.274030 0.407727 9 1 0 -2.974909 1.293659 0.152053 10 1 0 -0.209558 -0.199452 -1.492400 11 1 0 -0.648982 1.246110 -0.603950 12 1 0 0.209665 0.199141 1.492838 13 1 0 0.649241 -1.246319 0.604280 14 1 0 1.890546 1.530996 0.165634 15 1 0 3.872632 0.274370 -0.408715 16 1 0 2.974561 -1.293463 -0.153965 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8995341 1.3639696 1.3467837 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0954857634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692535230 A.U. after 13 cycles Convg = 0.5987D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047212 0.000025338 -0.000014648 2 6 0.000017289 -0.000061493 -0.000025084 3 6 0.000029564 0.000109513 0.000073940 4 6 -0.000022102 -0.000115972 -0.000069029 5 6 0.000043226 -0.000021300 0.000012649 6 6 -0.000026431 0.000059638 0.000018167 7 1 0.000002366 0.000008507 0.000011042 8 1 0.000001535 0.000006279 0.000012026 9 1 0.000012754 0.000005000 0.000010429 10 1 -0.000009832 -0.000021897 -0.000018612 11 1 -0.000001156 -0.000001622 -0.000012552 12 1 0.000015420 0.000025061 0.000018016 13 1 -0.000002357 0.000000320 0.000013720 14 1 -0.000004637 -0.000010859 -0.000016592 15 1 0.000004103 -0.000001126 -0.000004460 16 1 -0.000012532 -0.000005387 -0.000009012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115972 RMS 0.000034087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075892 RMS 0.000016727 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 9.79D-01 RLast= 7.74D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00205 0.00292 0.00649 0.01580 0.01769 Eigenvalues --- 0.02873 0.02874 0.02922 0.04214 0.04306 Eigenvalues --- 0.04899 0.05163 0.05479 0.08480 0.09100 Eigenvalues --- 0.12686 0.13002 0.15642 0.15999 0.15999 Eigenvalues --- 0.16000 0.16013 0.16493 0.21678 0.21920 Eigenvalues --- 0.22001 0.22367 0.27110 0.31495 0.31887 Eigenvalues --- 0.32007 0.32061 0.32364 0.32526 0.33292 Eigenvalues --- 0.33414 0.33568 0.33649 0.33860 0.37049 Eigenvalues --- 0.57090 0.715801000.000001000.000001000.00000 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=-1.31380725D-07. Quartic linear search produced a step of -0.02057. Iteration 1 RMS(Cart)= 0.00056364 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48708 0.00006 0.00000 0.00007 0.00007 2.48715 R2 2.85136 0.00000 0.00000 -0.00001 0.00000 2.85135 R3 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R4 2.02840 -0.00001 0.00000 -0.00001 -0.00001 2.02839 R5 2.03080 0.00000 0.00000 -0.00001 0.00000 2.03080 R6 2.93501 -0.00008 0.00002 -0.00039 -0.00037 2.93464 R7 2.05135 0.00001 0.00000 0.00007 0.00007 2.05142 R8 2.04989 0.00000 0.00000 0.00001 0.00000 2.04990 R9 2.85135 0.00000 0.00000 0.00001 0.00001 2.85135 R10 2.05134 0.00002 0.00000 0.00009 0.00008 2.05142 R11 2.04989 -0.00001 0.00000 0.00000 0.00000 2.04989 R12 2.48708 0.00006 0.00000 0.00007 0.00007 2.48715 R13 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R14 2.02840 -0.00001 0.00000 -0.00001 -0.00001 2.02839 R15 2.03081 0.00000 0.00000 -0.00001 -0.00001 2.03080 A1 2.17837 0.00000 0.00000 -0.00001 -0.00001 2.17836 A2 2.08872 0.00001 0.00001 -0.00001 0.00000 2.08872 A3 2.01596 -0.00001 -0.00001 0.00001 0.00001 2.01597 A4 2.12702 0.00000 0.00001 -0.00005 -0.00005 2.12697 A5 2.12620 0.00001 0.00000 0.00000 0.00000 2.12620 A6 2.02996 0.00000 -0.00001 0.00006 0.00005 2.03001 A7 1.94324 0.00002 -0.00001 0.00015 0.00015 1.94338 A8 1.91958 -0.00002 0.00000 -0.00010 -0.00010 1.91948 A9 1.91950 -0.00001 0.00000 -0.00017 -0.00016 1.91934 A10 1.89067 0.00002 0.00000 0.00024 0.00023 1.89090 A11 1.90937 0.00000 -0.00001 0.00006 0.00005 1.90943 A12 1.88017 -0.00001 0.00001 -0.00019 -0.00018 1.87999 A13 1.94318 0.00002 -0.00001 0.00020 0.00020 1.94338 A14 1.89066 0.00002 0.00000 0.00023 0.00023 1.89090 A15 1.90938 0.00000 -0.00001 0.00006 0.00005 1.90943 A16 1.91956 -0.00001 0.00000 -0.00007 -0.00007 1.91949 A17 1.91955 -0.00002 0.00000 -0.00022 -0.00022 1.91933 A18 1.88019 -0.00001 0.00001 -0.00020 -0.00019 1.88000 A19 2.17834 0.00000 0.00000 0.00002 0.00002 2.17836 A20 2.01598 -0.00001 -0.00001 -0.00001 -0.00002 2.01596 A21 2.08872 0.00001 0.00001 -0.00001 0.00000 2.08872 A22 2.12702 0.00000 0.00001 -0.00005 -0.00005 2.12697 A23 2.12619 0.00001 0.00000 0.00000 0.00000 2.12620 A24 2.02997 0.00000 -0.00001 0.00005 0.00004 2.03001 D1 -3.12613 0.00001 0.00004 0.00019 0.00023 -3.12590 D2 0.01930 -0.00001 -0.00001 -0.00022 -0.00023 0.01907 D3 -0.00315 0.00001 0.00001 0.00003 0.00004 -0.00312 D4 -3.14091 -0.00002 -0.00004 -0.00039 -0.00042 -3.14133 D5 2.00126 -0.00001 0.00000 -0.00015 -0.00015 2.00111 D6 -2.18604 0.00001 -0.00001 0.00018 0.00018 -2.18587 D7 -0.11810 -0.00001 0.00001 -0.00021 -0.00020 -0.11830 D8 -1.12241 0.00000 0.00003 0.00001 0.00004 -1.12237 D9 0.97347 0.00002 0.00002 0.00034 0.00036 0.97383 D10 3.04142 -0.00001 0.00004 -0.00005 -0.00001 3.04140 D11 -3.14143 0.00000 0.00000 -0.00016 -0.00017 -3.14159 D12 -1.02860 0.00000 -0.00001 0.00003 0.00002 -1.02858 D13 1.01648 0.00000 0.00000 -0.00005 -0.00005 1.01642 D14 1.02888 0.00000 0.00000 -0.00029 -0.00029 1.02859 D15 -3.14148 0.00000 0.00000 -0.00010 -0.00011 -3.14159 D16 -1.09641 0.00000 0.00001 -0.00018 -0.00018 -1.09658 D17 -1.01618 -0.00001 -0.00001 -0.00023 -0.00024 -1.01641 D18 1.09665 0.00000 -0.00001 -0.00004 -0.00006 1.09659 D19 -3.14146 0.00000 0.00000 -0.00012 -0.00013 -3.14158 D20 -2.00008 0.00001 -0.00004 -0.00096 -0.00100 -2.00109 D21 1.12347 0.00000 -0.00006 -0.00103 -0.00109 1.12238 D22 2.18727 -0.00002 -0.00004 -0.00134 -0.00137 2.18590 D23 -0.97236 -0.00002 -0.00005 -0.00141 -0.00146 -0.97382 D24 0.11928 0.00001 -0.00005 -0.00091 -0.00096 0.11832 D25 -3.04036 0.00000 -0.00007 -0.00098 -0.00104 -3.04140 D26 3.12581 0.00000 -0.00002 0.00010 0.00008 3.12590 D27 -0.01945 0.00001 0.00001 0.00038 0.00039 -0.01906 D28 0.00296 0.00000 0.00000 0.00018 0.00017 0.00313 D29 3.14089 0.00002 0.00002 0.00046 0.00048 3.14137 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001772 0.001800 YES RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-6.595280D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0769 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0747 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5531 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.0855 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0848 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5089 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0855 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0848 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0001 ! ! R13 R(5,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.8113 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6749 -DE/DX = 0.0 ! ! A3 A(3,1,7) 115.5059 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.8691 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.8222 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.3083 -DE/DX = 0.0 ! ! A7 A(1,3,4) 111.3392 -DE/DX = 0.0 ! ! A8 A(1,3,10) 109.984 -DE/DX = 0.0 ! ! A9 A(1,3,11) 109.9794 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.3272 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.399 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.7256 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3362 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.327 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.3992 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.9829 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.9822 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.7269 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.8099 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5072 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.675 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8692 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.822 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3085 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -179.1141 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 1.106 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) -0.1807 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -179.9607 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 114.6638 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) -125.2511 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) -6.7665 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) -64.3094 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) 55.7757 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) 174.2603 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -179.9904 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -58.9343 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) 58.2399 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 58.9502 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -179.9937 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -62.8195 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -58.2225 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 62.8335 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -179.9922 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -114.5963 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 64.3699 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 125.3214 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -55.7124 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 6.8342 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -174.1996 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 179.0958 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -1.1143 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.1696 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.9595 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293059 -4.023164 -2.218535 2 6 0 0.549440 -5.023644 -2.364749 3 6 0 -1.398972 -3.971143 -1.193379 4 6 0 -1.155354 -2.841152 -0.156065 5 6 0 -2.261182 -2.789343 0.869188 6 6 0 -3.104588 -1.789525 1.014675 7 1 0 -0.204741 -3.155160 -2.849849 8 1 0 1.329003 -5.004896 -3.102370 9 1 0 0.492532 -5.906203 -1.754230 10 1 0 -2.350075 -3.786003 -1.682764 11 1 0 -1.472235 -4.923144 -0.678577 12 1 0 -0.204205 -3.026233 0.333237 13 1 0 -1.082229 -1.889130 -0.670850 14 1 0 -2.348694 -3.656957 1.501150 15 1 0 -3.884226 -1.808508 1.752210 16 1 0 -3.048484 -0.907361 0.403507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316108 0.000000 3 C 1.508872 2.505229 0.000000 4 C 2.528733 3.542298 1.553143 0.000000 5 C 3.863918 4.832188 2.528684 1.508868 0.000000 6 C 4.831924 5.935651 3.541763 2.505207 1.316106 7 H 1.076935 2.072521 2.199071 2.873803 4.265444 8 H 2.091900 1.073385 3.486365 4.419789 5.794081 9 H 2.092503 1.074655 2.763476 3.829386 4.917324 10 H 2.138834 3.225530 1.085528 2.156598 2.741112 11 H 2.138198 2.634471 1.084755 2.169821 2.751568 12 H 2.741041 3.440459 2.156590 1.085521 2.138812 13 H 2.751767 3.918777 2.169826 1.084757 2.138231 14 H 4.265653 5.021173 2.874225 2.199081 1.076935 15 H 5.793790 6.851557 4.419273 3.486345 2.091898 16 H 4.916879 6.127975 3.828537 2.763441 2.092500 6 7 8 9 10 6 C 0.000000 7 H 5.020819 0.000000 8 H 6.851671 2.416125 0.000000 9 H 6.128062 3.042172 1.824697 0.000000 10 H 3.439679 2.522402 4.127542 3.546939 0.000000 11 H 3.918067 3.073554 3.705184 2.446169 1.752737 12 H 3.225837 3.185696 4.250791 3.624526 3.040768 13 H 2.634550 2.668493 4.629722 4.448647 2.495903 14 H 2.072519 4.876426 6.044401 4.871259 3.186528 15 H 1.073384 6.044091 7.807791 6.945663 4.250077 16 H 1.074657 4.870709 6.945744 6.494847 3.623103 11 12 13 14 15 11 H 0.000000 12 H 2.495985 0.000000 13 H 3.058988 1.752746 0.000000 14 H 2.668824 2.522036 3.073553 0.000000 15 H 4.628973 4.127819 3.705254 2.416124 0.000000 16 H 4.447694 3.547461 2.446277 3.042171 1.824700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870148 -0.454247 -0.168719 2 6 0 -2.956200 0.219183 0.146119 3 6 0 -0.543788 0.169169 -0.527630 4 6 0 0.543946 -0.169379 0.528056 5 6 0 1.870211 0.454259 0.169201 6 6 0 2.955997 -0.218990 -0.146934 7 1 0 -1.890343 -1.530983 -0.164056 8 1 0 -3.872965 -0.274030 0.407727 9 1 0 -2.974909 1.293659 0.152053 10 1 0 -0.209558 -0.199452 -1.492400 11 1 0 -0.648982 1.246110 -0.603950 12 1 0 0.209665 0.199141 1.492838 13 1 0 0.649241 -1.246319 0.604280 14 1 0 1.890546 1.530996 0.165634 15 1 0 3.872632 0.274370 -0.408715 16 1 0 2.974561 -1.293463 -0.153965 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8995341 1.3639696 1.3467837 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16819 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05403 -0.97641 -0.86631 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65917 -0.63805 -0.61329 Alpha occ. eigenvalues -- -0.56626 -0.56535 -0.52789 -0.49669 -0.48260 Alpha occ. eigenvalues -- -0.46367 -0.37257 -0.35295 Alpha virt. eigenvalues -- 0.18368 0.19663 0.28200 0.28623 0.30480 Alpha virt. eigenvalues -- 0.32311 0.33426 0.34217 0.37388 0.37416 Alpha virt. eigenvalues -- 0.37828 0.39228 0.43773 0.51321 0.53022 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85532 0.90360 0.92871 Alpha virt. eigenvalues -- 0.94060 0.98694 0.99993 1.01555 1.01848 Alpha virt. eigenvalues -- 1.09459 1.10501 1.11895 1.12372 1.12456 Alpha virt. eigenvalues -- 1.19319 1.21513 1.27301 1.30307 1.33137 Alpha virt. eigenvalues -- 1.36147 1.36851 1.39496 1.39596 1.42239 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62117 1.66279 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81109 1.98569 2.16376 2.22788 Alpha virt. eigenvalues -- 2.52941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268870 0.544553 0.273811 -0.082163 0.004459 -0.000055 2 C 0.544553 5.195563 -0.080088 0.000759 -0.000055 0.000000 3 C 0.273811 -0.080088 5.462866 0.234673 -0.082181 0.000756 4 C -0.082163 0.000759 0.234673 5.462869 0.273834 -0.080108 5 C 0.004459 -0.000055 -0.082181 0.273834 5.268884 0.544529 6 C -0.000055 0.000000 0.000756 -0.080108 0.544529 5.195586 7 H 0.398243 -0.040989 -0.040143 -0.000139 -0.000032 0.000002 8 H -0.051140 0.396015 0.002627 -0.000070 0.000001 0.000000 9 H -0.054812 0.399805 -0.001949 0.000056 -0.000001 0.000000 10 H -0.045498 0.000950 0.382637 -0.049136 0.000962 0.000922 11 H -0.049620 0.001786 0.391652 -0.043489 -0.000101 0.000183 12 H 0.000963 0.000919 -0.049135 0.382640 -0.045495 0.000956 13 H -0.000102 0.000182 -0.043489 0.391653 -0.049610 0.001784 14 H -0.000032 0.000002 -0.000136 -0.040139 0.398248 -0.040989 15 H 0.000001 0.000000 -0.000070 0.002627 -0.051138 0.396015 16 H -0.000001 0.000000 0.000056 -0.001949 -0.054813 0.399807 7 8 9 10 11 12 1 C 0.398243 -0.051140 -0.054812 -0.045498 -0.049620 0.000963 2 C -0.040989 0.396015 0.399805 0.000950 0.001786 0.000919 3 C -0.040143 0.002627 -0.001949 0.382637 0.391652 -0.049135 4 C -0.000139 -0.000070 0.000056 -0.049136 -0.043489 0.382640 5 C -0.000032 0.000001 -0.000001 0.000962 -0.000101 -0.045495 6 C 0.000002 0.000000 0.000000 0.000922 0.000183 0.000956 7 H 0.459307 -0.002116 0.002310 -0.000552 0.002210 0.000209 8 H -0.002116 0.466147 -0.021668 -0.000059 0.000055 -0.000010 9 H 0.002310 -0.021668 0.469539 0.000058 0.002262 0.000062 10 H -0.000552 -0.000059 0.000058 0.500970 -0.022562 0.003368 11 H 0.002210 0.000055 0.002262 -0.022562 0.499235 -0.001042 12 H 0.000209 -0.000010 0.000062 0.003368 -0.001042 0.500973 13 H 0.001402 0.000000 0.000003 -0.001044 0.002811 -0.022563 14 H 0.000000 0.000000 0.000000 0.000208 0.001400 -0.000555 15 H 0.000000 0.000000 0.000000 -0.000010 0.000000 -0.000059 16 H 0.000000 0.000000 0.000000 0.000062 0.000003 0.000057 13 14 15 16 1 C -0.000102 -0.000032 0.000001 -0.000001 2 C 0.000182 0.000002 0.000000 0.000000 3 C -0.043489 -0.000136 -0.000070 0.000056 4 C 0.391653 -0.040139 0.002627 -0.001949 5 C -0.049610 0.398248 -0.051138 -0.054813 6 C 0.001784 -0.040989 0.396015 0.399807 7 H 0.001402 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000003 0.000000 0.000000 0.000000 10 H -0.001044 0.000208 -0.000010 0.000062 11 H 0.002811 0.001400 0.000000 0.000003 12 H -0.022563 -0.000555 -0.000059 0.000057 13 H 0.499230 0.002209 0.000055 0.002261 14 H 0.002209 0.459293 -0.002116 0.002310 15 H 0.000055 -0.002116 0.466145 -0.021668 16 H 0.002261 0.002310 -0.021668 0.469541 Mulliken atomic charges: 1 1 C -0.207477 2 C -0.419401 3 C -0.451887 4 C -0.451919 5 C -0.207491 6 C -0.419386 7 H 0.220289 8 H 0.210218 9 H 0.204336 10 H 0.228723 11 H 0.215218 12 H 0.228712 13 H 0.215215 14 H 0.220297 15 H 0.210219 16 H 0.204334 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012812 2 C -0.004848 3 C -0.007946 4 C -0.007991 5 C 0.012806 6 C -0.004833 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.2058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8993 YY= -36.1937 ZZ= -42.0932 XY= -0.0381 XZ= -1.6273 YZ= 0.2352 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8684 ZZ= -3.0311 XY= -0.0381 XZ= -1.6273 YZ= 0.2352 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0094 YYY= 0.0005 ZZZ= 0.0012 XYY= 0.0004 XXY= 0.0045 XXZ= -0.0096 XZZ= 0.0035 YZZ= -0.0001 YYZ= 0.0005 XYZ= 0.0074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0290 YYYY= -93.2233 ZZZZ= -87.8666 XXXY= 3.8823 XXXZ= -36.2307 YYYX= -1.7122 YYYZ= 0.1133 ZZZX= -1.0257 ZZZY= 1.3307 XXYY= -183.1869 XXZZ= -217.8699 YYZZ= -33.4085 XXYZ= -1.2607 YYXZ= -0.6128 ZZXY= -0.2023 N-N= 2.130954857634D+02 E-N=-9.643660386727D+02 KE= 2.312828462721D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|20-Mar-2011|0||# opt freq hf/ 3-21g geom=connectivity||Anti_2_HF_OPTFREQ_kga08||0,1|C,-0.2930589912, -4.0231644261,-2.2185351762|C,0.5494395874,-5.0236439623,-2.3647485622 |C,-1.3989724965,-3.9711433497,-1.1933791392|C,-1.1553544162,-2.841152 0248,-0.156064592|C,-2.2611819445,-2.7893429834,0.8691882389|C,-3.1045 875736,-1.7895249194,1.0146754395|H,-0.2047407386,-3.1551601732,-2.849 8494576|H,1.3290032192,-5.0048959734,-3.1023700305|H,0.4925323282,-5.9 06203011,-1.7542295029|H,-2.3500753568,-3.7860027284,-1.6827644838|H,- 1.4722345958,-4.9231443153,-0.6785773396|H,-0.2042047385,-3.0262328751 ,0.3332366521|H,-1.0822289335,-1.8891299875,-0.6708499183|H,-2.3486938 712,-3.656957363,1.5011495013|H,-3.8842257387,-1.8085084163,1.75221027 36|H,-3.0484837398,-0.9073614911,0.4035070971||Version=IA32W-G03RevE.0 1|State=1-A|HF=-231.6925352|RMSD=5.987e-009|RMSF=3.409e-005|Thermal=0. |Dipole=-0.0000329,-0.0000313,-0.0000149|PG=C01 [X(C6H10)]||@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 10:58:49 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ----------------------- Anti_2_HF_OPTFREQ_kga08 ----------------------- Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\CONFORMERS\Anti_2_HF_OPTFREQ_kga08.chk Charge = 0 Multiplicity = 1 C,0,-0.2930589912,-4.0231644261,-2.2185351762 C,0,0.5494395874,-5.0236439623,-2.3647485622 C,0,-1.3989724965,-3.9711433497,-1.1933791392 C,0,-1.1553544162,-2.8411520248,-0.156064592 C,0,-2.2611819445,-2.7893429834,0.8691882389 C,0,-3.1045875736,-1.7895249194,1.0146754395 H,0,-0.2047407386,-3.1551601732,-2.8498494576 H,0,1.3290032192,-5.0048959734,-3.1023700305 H,0,0.4925323282,-5.906203011,-1.7542295029 H,0,-2.3500753568,-3.7860027284,-1.6827644838 H,0,-1.4722345958,-4.9231443153,-0.6785773396 H,0,-0.2042047385,-3.0262328751,0.3332366521 H,0,-1.0822289335,-1.8891299875,-0.6708499183 H,0,-2.3486938712,-3.656957363,1.5011495013 H,0,-3.8842257387,-1.8085084163,1.7522102736 H,0,-3.0484837398,-0.9073614911,0.4035070971 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5089 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0769 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0747 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5531 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0855 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0848 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5089 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0855 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0848 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3161 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0769 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0734 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0747 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.8113 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6749 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 115.5059 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 121.8691 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.8222 calculate D2E/DX2 analytically ! ! A6 A(8,2,9) 116.3083 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 111.3392 calculate D2E/DX2 analytically ! ! A8 A(1,3,10) 109.984 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 109.9794 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 108.3272 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 109.399 calculate D2E/DX2 analytically ! ! A12 A(10,3,11) 107.7256 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.3362 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 108.327 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 109.3992 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 109.9829 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 109.9822 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 107.7269 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 124.8099 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 115.5072 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 119.675 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 121.8692 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 121.822 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 116.3085 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) -179.1141 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,9) 1.106 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,8) -0.1807 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -179.9607 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) 114.6638 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,10) -125.2511 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,11) -6.7665 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,4) -64.3094 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,10) 55.7757 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,11) 174.2603 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) -179.9904 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,12) -58.9343 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,13) 58.2399 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,5) 58.9502 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,12) -179.9937 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,13) -62.8195 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) -58.2225 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,12) 62.8335 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,13) -179.9922 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -114.5963 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) 64.3699 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) 125.3214 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,14) -55.7124 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) 6.8342 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) -174.1996 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) 179.0958 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) -1.1143 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) 0.1696 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) 179.9595 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293059 -4.023164 -2.218535 2 6 0 0.549440 -5.023644 -2.364749 3 6 0 -1.398972 -3.971143 -1.193379 4 6 0 -1.155354 -2.841152 -0.156065 5 6 0 -2.261182 -2.789343 0.869188 6 6 0 -3.104588 -1.789525 1.014675 7 1 0 -0.204741 -3.155160 -2.849849 8 1 0 1.329003 -5.004896 -3.102370 9 1 0 0.492532 -5.906203 -1.754230 10 1 0 -2.350075 -3.786003 -1.682764 11 1 0 -1.472235 -4.923144 -0.678577 12 1 0 -0.204205 -3.026233 0.333237 13 1 0 -1.082229 -1.889130 -0.670850 14 1 0 -2.348694 -3.656957 1.501150 15 1 0 -3.884226 -1.808508 1.752210 16 1 0 -3.048484 -0.907361 0.403507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316108 0.000000 3 C 1.508872 2.505229 0.000000 4 C 2.528733 3.542298 1.553143 0.000000 5 C 3.863918 4.832188 2.528684 1.508868 0.000000 6 C 4.831924 5.935651 3.541763 2.505207 1.316106 7 H 1.076935 2.072521 2.199071 2.873803 4.265444 8 H 2.091900 1.073385 3.486365 4.419789 5.794081 9 H 2.092503 1.074655 2.763476 3.829386 4.917324 10 H 2.138834 3.225530 1.085528 2.156598 2.741112 11 H 2.138198 2.634471 1.084755 2.169821 2.751568 12 H 2.741041 3.440459 2.156590 1.085521 2.138812 13 H 2.751767 3.918777 2.169826 1.084757 2.138231 14 H 4.265653 5.021173 2.874225 2.199081 1.076935 15 H 5.793790 6.851557 4.419273 3.486345 2.091898 16 H 4.916879 6.127975 3.828537 2.763441 2.092500 6 7 8 9 10 6 C 0.000000 7 H 5.020819 0.000000 8 H 6.851671 2.416125 0.000000 9 H 6.128062 3.042172 1.824697 0.000000 10 H 3.439679 2.522402 4.127542 3.546939 0.000000 11 H 3.918067 3.073554 3.705184 2.446169 1.752737 12 H 3.225837 3.185696 4.250791 3.624526 3.040768 13 H 2.634550 2.668493 4.629722 4.448647 2.495903 14 H 2.072519 4.876426 6.044401 4.871259 3.186528 15 H 1.073384 6.044091 7.807791 6.945663 4.250077 16 H 1.074657 4.870709 6.945744 6.494847 3.623103 11 12 13 14 15 11 H 0.000000 12 H 2.495985 0.000000 13 H 3.058988 1.752746 0.000000 14 H 2.668824 2.522036 3.073553 0.000000 15 H 4.628973 4.127819 3.705254 2.416124 0.000000 16 H 4.447694 3.547461 2.446277 3.042171 1.824700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870148 -0.454247 -0.168719 2 6 0 -2.956200 0.219183 0.146119 3 6 0 -0.543788 0.169169 -0.527630 4 6 0 0.543946 -0.169379 0.528056 5 6 0 1.870211 0.454259 0.169201 6 6 0 2.955997 -0.218990 -0.146934 7 1 0 -1.890343 -1.530983 -0.164056 8 1 0 -3.872965 -0.274030 0.407727 9 1 0 -2.974909 1.293659 0.152053 10 1 0 -0.209558 -0.199452 -1.492400 11 1 0 -0.648982 1.246110 -0.603950 12 1 0 0.209665 0.199141 1.492838 13 1 0 0.649241 -1.246319 0.604280 14 1 0 1.890546 1.530996 0.165634 15 1 0 3.872632 0.274370 -0.408715 16 1 0 2.974561 -1.293463 -0.153965 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8995341 1.3639696 1.3467837 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0954857634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\COMP_MODULE_3\CONFORMERS\Anti_2_HF_OPTFREQ_kga08.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692535230 A.U. after 1 cycles Convg = 0.2232D-08 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 7.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 21 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.97D-15 Conv= 1.00D-12. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 57.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16819 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05403 -0.97641 -0.86631 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65917 -0.63805 -0.61329 Alpha occ. eigenvalues -- -0.56626 -0.56535 -0.52789 -0.49669 -0.48260 Alpha occ. eigenvalues -- -0.46367 -0.37257 -0.35295 Alpha virt. eigenvalues -- 0.18368 0.19663 0.28200 0.28623 0.30480 Alpha virt. eigenvalues -- 0.32311 0.33426 0.34217 0.37388 0.37416 Alpha virt. eigenvalues -- 0.37828 0.39228 0.43773 0.51321 0.53022 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85532 0.90360 0.92871 Alpha virt. eigenvalues -- 0.94060 0.98694 0.99993 1.01555 1.01848 Alpha virt. eigenvalues -- 1.09459 1.10501 1.11895 1.12372 1.12456 Alpha virt. eigenvalues -- 1.19319 1.21513 1.27301 1.30307 1.33137 Alpha virt. eigenvalues -- 1.36147 1.36851 1.39496 1.39596 1.42239 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62117 1.66279 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81109 1.98569 2.16376 2.22788 Alpha virt. eigenvalues -- 2.52941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268870 0.544553 0.273811 -0.082163 0.004459 -0.000055 2 C 0.544553 5.195563 -0.080088 0.000759 -0.000055 0.000000 3 C 0.273811 -0.080088 5.462866 0.234673 -0.082181 0.000756 4 C -0.082163 0.000759 0.234673 5.462869 0.273834 -0.080108 5 C 0.004459 -0.000055 -0.082181 0.273834 5.268884 0.544529 6 C -0.000055 0.000000 0.000756 -0.080108 0.544529 5.195586 7 H 0.398243 -0.040989 -0.040143 -0.000139 -0.000032 0.000002 8 H -0.051140 0.396015 0.002627 -0.000070 0.000001 0.000000 9 H -0.054812 0.399805 -0.001949 0.000056 -0.000001 0.000000 10 H -0.045498 0.000950 0.382637 -0.049136 0.000962 0.000922 11 H -0.049620 0.001786 0.391652 -0.043489 -0.000101 0.000183 12 H 0.000963 0.000919 -0.049135 0.382640 -0.045495 0.000956 13 H -0.000102 0.000182 -0.043489 0.391653 -0.049610 0.001784 14 H -0.000032 0.000002 -0.000136 -0.040139 0.398248 -0.040989 15 H 0.000001 0.000000 -0.000070 0.002627 -0.051138 0.396015 16 H -0.000001 0.000000 0.000056 -0.001949 -0.054813 0.399807 7 8 9 10 11 12 1 C 0.398243 -0.051140 -0.054812 -0.045498 -0.049620 0.000963 2 C -0.040989 0.396015 0.399805 0.000950 0.001786 0.000919 3 C -0.040143 0.002627 -0.001949 0.382637 0.391652 -0.049135 4 C -0.000139 -0.000070 0.000056 -0.049136 -0.043489 0.382640 5 C -0.000032 0.000001 -0.000001 0.000962 -0.000101 -0.045495 6 C 0.000002 0.000000 0.000000 0.000922 0.000183 0.000956 7 H 0.459307 -0.002116 0.002310 -0.000552 0.002210 0.000209 8 H -0.002116 0.466147 -0.021668 -0.000059 0.000055 -0.000010 9 H 0.002310 -0.021668 0.469539 0.000058 0.002262 0.000062 10 H -0.000552 -0.000059 0.000058 0.500970 -0.022562 0.003368 11 H 0.002210 0.000055 0.002262 -0.022562 0.499235 -0.001042 12 H 0.000209 -0.000010 0.000062 0.003368 -0.001042 0.500973 13 H 0.001402 0.000000 0.000003 -0.001044 0.002811 -0.022563 14 H 0.000000 0.000000 0.000000 0.000208 0.001400 -0.000555 15 H 0.000000 0.000000 0.000000 -0.000010 0.000000 -0.000059 16 H 0.000000 0.000000 0.000000 0.000062 0.000003 0.000057 13 14 15 16 1 C -0.000102 -0.000032 0.000001 -0.000001 2 C 0.000182 0.000002 0.000000 0.000000 3 C -0.043489 -0.000136 -0.000070 0.000056 4 C 0.391653 -0.040139 0.002627 -0.001949 5 C -0.049610 0.398248 -0.051138 -0.054813 6 C 0.001784 -0.040989 0.396015 0.399807 7 H 0.001402 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000003 0.000000 0.000000 0.000000 10 H -0.001044 0.000208 -0.000010 0.000062 11 H 0.002811 0.001400 0.000000 0.000003 12 H -0.022563 -0.000555 -0.000059 0.000057 13 H 0.499230 0.002209 0.000055 0.002261 14 H 0.002209 0.459293 -0.002116 0.002310 15 H 0.000055 -0.002116 0.466145 -0.021668 16 H 0.002261 0.002310 -0.021668 0.469541 Mulliken atomic charges: 1 1 C -0.207477 2 C -0.419401 3 C -0.451887 4 C -0.451919 5 C -0.207491 6 C -0.419386 7 H 0.220289 8 H 0.210218 9 H 0.204336 10 H 0.228723 11 H 0.215218 12 H 0.228712 13 H 0.215215 14 H 0.220297 15 H 0.210219 16 H 0.204334 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012812 2 C -0.004848 3 C -0.007946 4 C -0.007991 5 C 0.012806 6 C -0.004833 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 APT atomic charges: 1 1 C 0.024168 2 C -0.143438 3 C 0.081254 4 C 0.081248 5 C 0.024167 6 C -0.143435 7 H 0.011287 8 H 0.029274 9 H 0.036928 10 H -0.018750 11 H -0.020735 12 H -0.018730 13 H -0.020742 14 H 0.011295 15 H 0.029282 16 H 0.036928 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.035455 2 C -0.077236 3 C 0.041769 4 C 0.041776 5 C 0.035462 6 C -0.077225 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 APT charges= 0.00000 Electronic spatial extent (au): = 910.2058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8993 YY= -36.1937 ZZ= -42.0932 XY= -0.0381 XZ= -1.6273 YZ= 0.2352 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8684 ZZ= -3.0311 XY= -0.0381 XZ= -1.6273 YZ= 0.2352 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0094 YYY= 0.0005 ZZZ= 0.0012 XYY= 0.0004 XXY= 0.0045 XXZ= -0.0096 XZZ= 0.0035 YZZ= -0.0001 YYZ= 0.0005 XYZ= 0.0074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0289 YYYY= -93.2233 ZZZZ= -87.8666 XXXY= 3.8823 XXXZ= -36.2307 YYYX= -1.7122 YYYZ= 0.1133 ZZZX= -1.0257 ZZZY= 1.3307 XXYY= -183.1869 XXZZ= -217.8699 YYZZ= -33.4085 XXYZ= -1.2607 YYXZ= -0.6128 ZZXY= -0.2023 N-N= 2.130954857634D+02 E-N=-9.643660388107D+02 KE= 2.312828463116D+02 Exact polarizability: 85.797 -10.686 54.911 -11.166 2.510 32.644 Approx polarizability: 61.363 -9.981 50.814 -9.477 3.048 29.387 Full mass-weighted force constant matrix: Low frequencies --- -3.6369 -1.8576 -0.0003 0.0006 0.0007 3.3371 Low frequencies --- 70.9897 85.6629 116.1838 Diagonal vibrational polarizability: 1.3861334 0.6882659 4.7868472 Diagonal vibrational hyperpolarizability: 0.0053539 -0.0267261 0.0248459 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 70.9897 85.6629 116.1831 Red. masses -- 2.6541 2.7320 2.4548 Frc consts -- 0.0079 0.0118 0.0195 IR Inten -- 0.0091 0.0637 0.0000 Raman Activ -- 0.0000 0.0000 12.3557 Depolar (P) -- 0.7357 0.7484 0.7423 Depolar (U) -- 0.8477 0.8561 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.10 -0.06 0.00 0.04 -0.03 0.04 0.12 2 6 0.05 -0.03 0.21 0.05 0.18 0.03 -0.13 -0.02 -0.10 3 6 -0.04 0.03 -0.12 0.00 -0.18 -0.07 -0.06 0.09 0.10 4 6 -0.04 0.03 -0.12 0.00 -0.18 -0.07 0.06 -0.09 -0.10 5 6 -0.02 0.00 -0.10 -0.06 0.00 0.04 0.03 -0.04 -0.12 6 6 0.05 -0.03 0.21 0.05 0.18 0.03 0.13 0.02 0.10 7 1 -0.06 0.00 -0.33 -0.20 0.01 0.13 0.06 0.04 0.29 8 1 0.07 -0.05 0.24 -0.01 0.33 0.12 -0.11 -0.07 -0.11 9 1 0.10 -0.03 0.45 0.20 0.18 -0.06 -0.24 -0.02 -0.27 10 1 -0.04 0.05 -0.13 -0.06 -0.30 -0.04 -0.18 0.25 -0.01 11 1 -0.06 0.03 -0.09 0.11 -0.18 -0.16 -0.07 0.10 0.28 12 1 -0.04 0.05 -0.13 -0.06 -0.30 -0.04 0.18 -0.25 0.01 13 1 -0.06 0.03 -0.09 0.11 -0.18 -0.16 0.07 -0.10 -0.28 14 1 -0.06 0.00 -0.33 -0.20 0.01 0.13 -0.06 -0.04 -0.29 15 1 0.07 -0.05 0.24 -0.01 0.33 0.12 0.11 0.07 0.11 16 1 0.10 -0.03 0.45 0.20 0.18 -0.06 0.24 0.02 0.27 4 5 6 A A A Frequencies -- 248.8995 376.4264 444.7048 Red. masses -- 1.7820 2.5305 1.9622 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4337 0.0000 0.0000 Raman Activ -- 0.0000 11.2679 6.8862 Depolar (P) -- 0.7499 0.4791 0.5544 Depolar (U) -- 0.8571 0.6478 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.10 0.17 0.00 0.04 0.03 0.15 -0.02 2 6 -0.01 -0.04 0.03 0.16 0.00 -0.02 -0.07 -0.05 0.04 3 6 -0.03 0.04 -0.14 0.06 0.08 0.00 0.07 0.03 -0.08 4 6 -0.03 0.04 -0.14 -0.06 -0.08 0.00 -0.07 -0.03 0.08 5 6 0.04 0.02 0.10 -0.17 0.00 -0.04 -0.03 -0.15 0.02 6 6 -0.01 -0.04 0.03 -0.16 0.00 0.02 0.07 0.05 -0.04 7 1 0.17 0.01 0.41 0.29 0.00 0.28 0.14 0.14 0.10 8 1 0.09 -0.10 0.27 0.21 0.02 0.17 0.09 -0.29 0.15 9 1 -0.16 -0.04 -0.27 0.12 0.00 -0.28 -0.37 -0.06 -0.02 10 1 -0.10 -0.05 -0.13 0.10 0.22 -0.04 0.09 -0.18 0.01 11 1 -0.04 0.03 -0.20 0.04 0.09 0.17 0.23 0.03 -0.24 12 1 -0.10 -0.05 -0.13 -0.10 -0.22 0.04 -0.09 0.18 -0.01 13 1 -0.04 0.03 -0.20 -0.04 -0.09 -0.17 -0.23 -0.04 0.24 14 1 0.17 0.01 0.41 -0.29 0.00 -0.28 -0.14 -0.14 -0.10 15 1 0.09 -0.10 0.27 -0.21 -0.02 -0.17 -0.09 0.29 -0.15 16 1 -0.16 -0.04 -0.27 -0.12 0.00 0.28 0.37 0.05 0.02 7 8 9 A A A Frequencies -- 505.4460 682.2889 744.8463 Red. masses -- 1.9490 1.5753 1.4537 Frc consts -- 0.2934 0.4321 0.4752 IR Inten -- 2.7349 0.0000 32.9352 Raman Activ -- 0.0000 23.8435 0.0000 Depolar (P) -- 0.3718 0.5530 0.4467 Depolar (U) -- 0.5421 0.7122 0.6175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.09 0.04 0.10 -0.04 0.02 -0.12 2 6 -0.10 -0.03 0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 3 6 0.10 -0.06 -0.01 0.03 -0.02 0.06 0.03 -0.03 0.05 4 6 0.10 -0.06 -0.01 -0.03 0.02 -0.06 0.03 -0.03 0.05 5 6 0.00 0.13 0.00 -0.09 -0.04 -0.10 -0.04 0.02 -0.12 6 6 -0.10 -0.03 0.02 -0.03 0.01 0.03 -0.01 0.01 0.02 7 1 -0.02 0.13 -0.10 0.03 0.04 -0.21 0.01 0.01 0.18 8 1 -0.02 -0.26 -0.10 -0.07 -0.08 -0.50 0.14 -0.04 0.48 9 1 -0.32 -0.03 0.18 0.05 -0.01 0.31 -0.15 0.01 -0.27 10 1 0.05 -0.28 0.06 -0.09 -0.18 0.08 0.16 0.14 0.03 11 1 0.29 -0.06 -0.20 0.10 -0.02 -0.10 0.07 -0.01 0.21 12 1 0.05 -0.28 0.06 0.08 0.18 -0.08 0.16 0.14 0.03 13 1 0.29 -0.06 -0.20 -0.10 0.02 0.10 0.07 -0.01 0.21 14 1 -0.02 0.13 -0.10 -0.03 -0.04 0.21 0.01 0.01 0.18 15 1 -0.01 -0.26 -0.10 0.07 0.08 0.50 0.14 -0.04 0.49 16 1 -0.32 -0.03 0.18 -0.05 0.01 -0.31 -0.15 0.01 -0.27 10 11 12 A A A Frequencies -- 854.4709 975.4604 1027.8919 Red. masses -- 1.2445 2.9022 1.7800 Frc consts -- 0.5354 1.6270 1.1081 IR Inten -- 5.0306 0.3727 0.0000 Raman Activ -- 0.0000 0.0000 9.7442 Depolar (P) -- 0.6335 0.7208 0.2247 Depolar (U) -- 0.7756 0.8377 0.3669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.04 -0.10 -0.11 0.03 0.03 0.05 -0.05 2 6 0.02 -0.01 0.00 -0.11 -0.02 0.03 0.06 0.04 -0.03 3 6 -0.05 0.05 0.06 0.19 0.10 -0.05 -0.06 -0.11 0.08 4 6 -0.05 0.05 0.06 0.19 0.10 -0.05 0.06 0.11 -0.08 5 6 0.00 -0.01 -0.04 -0.10 -0.11 0.03 -0.03 -0.05 0.05 6 6 0.02 -0.01 0.00 -0.11 -0.02 0.03 -0.06 -0.04 0.03 7 1 0.08 -0.01 0.00 -0.04 -0.12 0.01 -0.18 0.06 0.03 8 1 0.03 0.05 0.12 -0.31 0.36 0.07 0.30 -0.34 0.10 9 1 0.09 -0.01 -0.07 0.25 -0.01 -0.05 -0.34 0.03 0.05 10 1 0.15 -0.38 0.28 0.25 0.06 -0.02 -0.08 0.04 0.02 11 1 -0.04 0.01 -0.45 0.13 0.09 -0.13 -0.22 -0.12 0.16 12 1 0.15 -0.38 0.28 0.25 0.06 -0.02 0.08 -0.04 -0.02 13 1 -0.04 0.01 -0.45 0.13 0.09 -0.13 0.22 0.12 -0.16 14 1 0.08 -0.01 0.00 -0.04 -0.12 0.01 0.18 -0.06 -0.03 15 1 0.03 0.05 0.12 -0.31 0.36 0.07 -0.30 0.34 -0.10 16 1 0.09 -0.01 -0.07 0.25 -0.01 -0.05 0.34 -0.03 -0.05 13 14 15 A A A Frequencies -- 1049.9827 1095.0153 1112.1744 Red. masses -- 2.8544 1.6649 1.2406 Frc consts -- 1.8541 1.1762 0.9041 IR Inten -- 0.0000 0.0000 153.0123 Raman Activ -- 14.4261 9.4978 0.0000 Depolar (P) -- 0.5888 0.2234 0.5971 Depolar (U) -- 0.7412 0.3653 0.7477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.02 0.01 -0.01 0.04 0.00 0.00 0.01 2 6 -0.05 0.02 0.02 0.02 0.03 0.05 -0.03 0.00 -0.10 3 6 0.25 -0.08 0.09 -0.01 -0.01 -0.16 0.00 0.00 0.00 4 6 -0.25 0.08 -0.09 0.01 0.01 0.16 0.00 0.00 0.00 5 6 0.04 0.04 -0.02 -0.01 0.01 -0.04 0.00 0.00 0.01 6 6 0.05 -0.02 -0.02 -0.02 -0.03 -0.05 -0.03 0.00 -0.10 7 1 -0.21 -0.05 0.11 -0.16 -0.01 0.08 0.05 0.00 0.22 8 1 -0.06 0.00 -0.01 -0.04 -0.12 -0.43 0.10 -0.01 0.31 9 1 -0.12 0.02 0.02 -0.20 0.02 -0.05 0.15 0.00 0.56 10 1 0.42 0.19 0.05 0.12 0.26 -0.21 0.00 0.01 -0.01 11 1 0.16 -0.07 0.31 -0.21 -0.01 0.13 -0.02 0.00 0.00 12 1 -0.42 -0.19 -0.05 -0.12 -0.26 0.21 0.00 0.01 -0.01 13 1 -0.16 0.07 -0.31 0.21 0.01 -0.13 -0.02 0.00 0.00 14 1 0.21 0.05 -0.11 0.16 0.01 -0.08 0.05 0.00 0.22 15 1 0.06 0.00 0.01 0.04 0.12 0.43 0.10 -0.01 0.31 16 1 0.12 -0.02 -0.02 0.20 -0.02 0.05 0.15 0.00 0.56 16 17 18 A A A Frequencies -- 1113.7195 1160.2626 1175.0614 Red. masses -- 1.2584 1.1754 1.3863 Frc consts -- 0.9196 0.9323 1.1278 IR Inten -- 0.0001 1.9234 0.0007 Raman Activ -- 4.5658 0.0000 18.1972 Depolar (P) -- 0.5597 0.7113 0.6272 Depolar (U) -- 0.7177 0.8313 0.7709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.03 -0.03 -0.05 -0.03 0.01 -0.10 2 6 -0.03 0.01 -0.09 0.03 0.03 0.04 0.02 0.00 0.05 3 6 0.00 0.00 -0.05 0.02 0.01 -0.01 -0.01 0.00 0.05 4 6 0.00 0.00 0.05 0.02 0.01 -0.01 0.01 0.00 -0.05 5 6 0.00 0.01 -0.02 -0.03 -0.03 -0.05 0.03 -0.01 0.10 6 6 0.03 -0.01 0.09 0.03 0.03 0.04 -0.02 0.01 -0.05 7 1 0.02 -0.01 0.28 -0.07 -0.03 0.48 0.19 0.01 0.54 8 1 0.07 -0.03 0.18 0.00 -0.14 -0.35 -0.10 0.01 -0.34 9 1 0.12 0.01 0.58 -0.15 0.02 0.15 0.05 0.00 0.08 10 1 0.04 0.09 -0.07 0.19 0.05 0.04 -0.02 -0.06 0.07 11 1 -0.07 0.00 0.02 -0.16 -0.01 -0.06 0.02 -0.01 -0.06 12 1 -0.04 -0.09 0.07 0.19 0.05 0.04 0.03 0.06 -0.07 13 1 0.07 0.00 -0.02 -0.16 -0.01 -0.06 -0.02 0.01 0.05 14 1 -0.02 0.01 -0.28 -0.07 -0.03 0.48 -0.20 -0.01 -0.55 15 1 -0.07 0.03 -0.18 0.00 -0.14 -0.35 0.10 -0.01 0.35 16 1 -0.12 -0.01 -0.58 -0.15 0.02 0.15 -0.05 0.00 -0.08 19 20 21 A A A Frequencies -- 1177.2302 1305.5476 1377.3931 Red. masses -- 1.2542 1.9285 1.3247 Frc consts -- 1.0241 1.9367 1.4807 IR Inten -- 9.6452 0.0000 1.8041 Raman Activ -- 0.0014 4.8400 0.0000 Depolar (P) -- 0.6122 0.7368 0.7480 Depolar (U) -- 0.7595 0.8485 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.06 -0.06 -0.11 0.02 0.05 0.06 0.02 2 6 0.02 0.05 -0.03 0.06 0.05 -0.02 -0.04 -0.02 0.01 3 6 0.03 0.02 -0.01 0.01 0.14 0.02 -0.02 -0.06 -0.03 4 6 0.03 0.02 -0.01 -0.01 -0.14 -0.02 -0.02 -0.06 -0.03 5 6 -0.01 -0.05 0.06 0.06 0.11 -0.02 0.05 0.06 0.02 6 6 0.02 0.05 -0.03 -0.06 -0.05 0.02 -0.04 -0.02 0.01 7 1 -0.38 -0.05 -0.25 -0.30 -0.11 0.08 0.08 0.06 -0.08 8 1 0.20 -0.20 0.16 0.21 -0.26 -0.05 -0.13 0.15 0.02 9 1 -0.28 0.03 -0.01 -0.27 0.04 0.07 0.10 -0.01 -0.01 10 1 0.16 0.02 0.03 0.02 -0.16 0.13 0.48 0.12 0.08 11 1 -0.24 -0.01 -0.09 0.16 0.13 -0.27 -0.40 -0.09 0.02 12 1 0.16 0.02 0.03 -0.02 0.16 -0.13 0.48 0.12 0.08 13 1 -0.24 -0.01 -0.10 -0.16 -0.13 0.27 -0.40 -0.09 0.02 14 1 -0.38 -0.04 -0.25 0.30 0.11 -0.08 0.08 0.06 -0.08 15 1 0.20 -0.20 0.15 -0.21 0.26 0.05 -0.13 0.15 0.02 16 1 -0.28 0.03 -0.01 0.27 -0.04 -0.07 0.10 -0.01 -0.01 22 23 24 A A A Frequencies -- 1429.6281 1443.4041 1469.6437 Red. masses -- 1.2820 1.1093 1.2536 Frc consts -- 1.5438 1.3617 1.5953 IR Inten -- 0.3764 0.0000 1.1998 Raman Activ -- 0.0000 75.0464 0.0001 Depolar (P) -- 0.7062 0.5873 0.3590 Depolar (U) -- 0.8278 0.7400 0.5283 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.04 0.02 -0.01 0.01 0.00 -0.06 -0.01 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 -0.03 0.08 0.01 3 6 0.08 -0.01 0.05 -0.02 0.02 0.03 0.02 -0.01 0.01 4 6 0.08 -0.01 0.05 0.02 -0.02 -0.03 0.02 -0.01 0.01 5 6 0.02 0.04 -0.04 -0.02 0.01 -0.01 0.00 -0.06 -0.01 6 6 -0.01 -0.03 0.01 0.03 -0.03 -0.01 -0.03 0.08 0.01 7 1 -0.14 0.04 0.07 0.26 -0.02 -0.10 0.56 -0.08 -0.15 8 1 -0.05 0.08 0.05 -0.05 0.06 0.01 -0.01 0.03 0.01 9 1 0.07 -0.02 -0.05 -0.14 0.04 0.04 -0.30 0.08 0.08 10 1 -0.42 -0.03 -0.12 0.43 -0.01 0.20 -0.09 -0.02 -0.03 11 1 -0.47 -0.07 -0.14 -0.37 -0.02 -0.17 -0.17 -0.04 -0.02 12 1 -0.42 -0.03 -0.12 -0.43 0.01 -0.20 -0.09 -0.02 -0.03 13 1 -0.47 -0.07 -0.14 0.37 0.02 0.17 -0.17 -0.04 -0.03 14 1 -0.14 0.04 0.07 -0.26 0.02 0.10 0.56 -0.08 -0.15 15 1 -0.05 0.08 0.05 0.05 -0.06 -0.01 -0.01 0.03 0.01 16 1 0.07 -0.02 -0.05 0.14 -0.04 -0.04 -0.30 0.08 0.08 25 26 27 A A A Frequencies -- 1471.2095 1497.4630 1613.8129 Red. masses -- 1.2667 1.3058 1.1757 Frc consts -- 1.6153 1.7252 1.8041 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.4313 9.9841 42.5142 Depolar (P) -- 0.2659 0.5645 0.4639 Depolar (U) -- 0.4201 0.7217 0.6338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 -0.01 0.00 0.02 -0.08 0.02 0.02 2 6 -0.01 0.07 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 3 6 0.02 -0.03 -0.02 -0.11 -0.03 -0.02 0.02 -0.01 0.01 4 6 -0.02 0.03 0.02 0.11 0.03 0.02 -0.02 0.01 -0.01 5 6 0.02 0.07 0.00 0.01 0.00 -0.02 0.08 -0.02 -0.03 6 6 0.01 -0.07 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 7 1 0.52 -0.08 -0.14 0.04 0.00 0.00 0.18 0.02 -0.06 8 1 0.03 -0.03 -0.01 0.03 -0.06 -0.03 0.22 -0.42 -0.06 9 1 -0.26 0.07 0.07 0.05 0.00 0.02 0.40 0.01 -0.12 10 1 -0.24 0.01 -0.12 0.41 -0.01 0.16 0.05 0.14 -0.04 11 1 0.18 -0.01 0.11 0.48 0.04 0.23 -0.06 -0.02 -0.14 12 1 0.24 -0.01 0.12 -0.41 0.01 -0.16 -0.05 -0.14 0.04 13 1 -0.18 0.01 -0.11 -0.48 -0.04 -0.23 0.06 0.02 0.14 14 1 -0.52 0.08 0.14 -0.04 0.00 0.00 -0.18 -0.02 0.06 15 1 -0.03 0.03 0.01 -0.03 0.06 0.03 -0.22 0.42 0.07 16 1 0.26 -0.07 -0.07 -0.05 0.00 -0.02 -0.40 -0.01 0.12 28 29 30 A A A Frequencies -- 1617.2540 1647.0489 1656.1644 Red. masses -- 1.1807 1.0890 1.0989 Frc consts -- 1.8194 1.7406 1.7759 IR Inten -- 2.6981 0.0000 12.6678 Raman Activ -- 0.0000 22.3114 0.0000 Depolar (P) -- 0.6661 0.7447 0.7465 Depolar (U) -- 0.7996 0.8537 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 2 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.02 0.01 -0.01 -0.03 -0.03 0.04 -0.02 -0.03 0.05 4 6 -0.02 0.01 -0.01 0.03 0.03 -0.04 -0.02 -0.04 0.05 5 6 0.08 -0.02 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 6 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.20 -0.02 0.06 -0.04 0.00 0.00 -0.02 0.00 -0.01 8 1 -0.22 0.43 0.06 -0.05 0.10 0.02 -0.03 0.07 0.01 9 1 -0.41 -0.02 0.12 -0.10 -0.01 0.02 -0.07 0.00 0.01 10 1 -0.03 -0.10 0.04 0.02 0.46 -0.15 0.01 0.47 -0.15 11 1 0.08 0.02 0.09 0.21 -0.03 -0.44 0.17 -0.04 -0.46 12 1 -0.03 -0.10 0.04 -0.02 -0.46 0.15 0.01 0.47 -0.15 13 1 0.08 0.02 0.09 -0.21 0.03 0.44 0.18 -0.04 -0.46 14 1 -0.20 -0.02 0.06 0.04 0.00 0.00 -0.02 0.00 -0.01 15 1 -0.22 0.43 0.06 0.05 -0.10 -0.02 -0.03 0.07 0.01 16 1 -0.41 -0.02 0.12 0.10 0.01 -0.02 -0.07 0.00 0.01 31 32 33 A A A Frequencies -- 1855.7514 1858.2609 3199.0084 Red. masses -- 4.0022 4.0496 1.0573 Frc consts -- 8.1207 8.2391 6.3750 IR Inten -- 0.0001 16.8681 0.0002 Raman Activ -- 55.9961 0.0004 141.5327 Depolar (P) -- 0.1644 0.1736 0.1433 Depolar (U) -- 0.2824 0.2959 0.2508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.10 0.07 0.24 -0.10 -0.07 0.00 0.00 0.00 2 6 0.21 -0.12 -0.06 -0.21 0.12 0.06 0.00 0.00 0.00 3 6 0.03 -0.01 -0.01 -0.04 0.01 0.01 0.01 0.02 -0.04 4 6 -0.03 0.01 0.01 -0.04 0.01 0.01 -0.01 -0.02 0.04 5 6 0.24 -0.10 -0.07 0.24 -0.10 -0.07 0.00 0.00 0.00 6 6 -0.21 0.12 0.06 -0.21 0.12 0.06 0.00 0.00 0.00 7 1 0.24 0.13 -0.07 -0.25 -0.13 0.07 0.00 -0.01 0.00 8 1 0.02 0.34 -0.01 -0.02 -0.33 0.01 0.00 0.00 0.00 9 1 -0.33 -0.17 0.09 0.32 0.16 -0.09 0.00 0.01 0.00 10 1 0.11 0.04 0.01 -0.08 -0.04 0.01 -0.18 0.20 0.50 11 1 -0.10 -0.01 0.02 0.12 0.02 0.00 0.04 -0.42 0.01 12 1 -0.11 -0.04 -0.01 -0.08 -0.04 0.01 0.18 -0.20 -0.49 13 1 0.10 0.01 -0.02 0.12 0.02 -0.01 -0.04 0.42 -0.01 14 1 -0.24 -0.13 0.07 -0.25 -0.13 0.07 0.00 0.01 0.00 15 1 -0.02 -0.34 0.01 -0.02 -0.34 0.01 0.00 0.00 0.00 16 1 0.32 0.17 -0.09 0.32 0.17 -0.09 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3206.2902 3229.1932 3253.4121 Red. masses -- 1.0580 1.1027 1.1048 Frc consts -- 6.4080 6.7747 6.8899 IR Inten -- 48.1687 0.0000 24.0339 Raman Activ -- 0.0007 111.4708 0.0001 Depolar (P) -- 0.1179 0.7452 0.5646 Depolar (U) -- 0.2109 0.8540 0.7217 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.02 -0.04 0.01 -0.06 -0.03 0.02 -0.06 -0.03 4 6 0.01 0.02 -0.04 -0.01 0.06 0.03 0.02 -0.06 -0.03 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 8 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 -0.01 9 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 10 1 -0.16 0.19 0.47 -0.13 0.13 0.37 -0.14 0.15 0.40 11 1 0.05 -0.46 0.02 -0.05 0.56 -0.04 -0.05 0.51 -0.04 12 1 -0.17 0.19 0.47 0.13 -0.13 -0.37 -0.14 0.15 0.40 13 1 0.05 -0.46 0.02 0.05 -0.56 0.04 -0.05 0.52 -0.04 14 1 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 15 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 16 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 37 38 39 A A A Frequencies -- 3302.8974 3304.1470 3315.8370 Red. masses -- 1.0705 1.0694 1.0846 Frc consts -- 6.8809 6.8787 7.0261 IR Inten -- 0.0002 41.4678 10.9553 Raman Activ -- 48.9501 0.0002 26.0714 Depolar (P) -- 0.6388 0.4545 0.1525 Depolar (U) -- 0.7796 0.6250 0.2647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 2 6 0.03 -0.01 -0.01 -0.03 0.01 0.01 -0.02 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 6 0.00 0.04 0.00 0.00 0.04 0.00 0.01 -0.05 0.00 6 6 -0.03 0.01 0.01 -0.03 0.01 0.01 -0.03 0.04 0.01 7 1 0.01 0.54 0.00 -0.01 -0.50 0.00 0.00 0.29 0.00 8 1 -0.30 -0.17 0.08 0.31 0.17 -0.09 0.14 0.08 -0.04 9 1 0.00 0.29 0.00 0.00 -0.31 0.00 0.00 -0.29 0.00 10 1 -0.01 0.01 0.03 0.02 -0.02 -0.06 -0.01 0.01 0.03 11 1 0.00 0.05 0.00 0.01 -0.11 0.01 -0.01 0.05 0.00 12 1 0.01 -0.01 -0.03 0.02 -0.02 -0.06 -0.02 0.02 0.05 13 1 0.00 -0.05 0.00 0.01 -0.11 0.01 -0.01 0.05 0.00 14 1 -0.01 -0.53 0.00 -0.01 -0.50 0.00 0.01 0.56 0.00 15 1 0.29 0.16 -0.08 0.31 0.17 -0.09 0.29 0.16 -0.08 16 1 0.00 -0.29 0.00 0.00 -0.31 0.00 0.01 -0.60 0.00 40 41 42 A A A Frequencies -- 3315.8429 3385.3506 3385.4012 Red. masses -- 1.0836 1.1139 1.1139 Frc consts -- 7.0194 7.5215 7.5217 IR Inten -- 1.2565 0.0021 45.3079 Raman Activ -- 227.4335 153.6171 0.0072 Depolar (P) -- 0.1523 0.5933 0.5822 Depolar (U) -- 0.2644 0.7448 0.7359 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 -0.03 0.04 0.01 -0.04 -0.06 0.01 0.04 0.05 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 6 0.02 -0.02 -0.01 0.04 0.05 -0.01 0.04 0.06 -0.01 7 1 0.01 0.55 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 8 1 0.30 0.17 -0.09 0.47 0.25 -0.13 -0.46 -0.24 0.13 9 1 0.01 -0.60 0.00 -0.02 0.43 0.00 0.01 -0.42 0.00 10 1 -0.02 0.01 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 12 1 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 14 1 0.00 -0.26 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 15 1 -0.16 -0.09 0.04 -0.47 -0.24 0.13 -0.47 -0.25 0.13 16 1 0.00 0.31 0.00 0.01 -0.42 0.00 0.02 -0.43 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 113.509061323.153541340.03789 X 0.99998 -0.00414 -0.00570 Y 0.00386 0.99886 -0.04753 Z 0.00589 0.04751 0.99885 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76306 0.06546 0.06464 Rotational constants (GHZ): 15.89953 1.36397 1.34678 Zero-point vibrational energy 401686.1 (Joules/Mol) 96.00529 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.14 123.25 167.16 358.11 541.59 (Kelvin) 639.83 727.22 981.66 1071.67 1229.39 1403.47 1478.91 1510.69 1575.48 1600.17 1602.39 1669.36 1690.65 1693.77 1878.39 1981.76 2056.91 2076.73 2114.49 2116.74 2154.51 2321.91 2326.86 2369.73 2382.85 2670.01 2673.62 4602.65 4613.13 4646.08 4680.93 4752.13 4753.92 4770.74 4770.75 4870.76 4870.83 Zero-point correction= 0.152994 (Hartree/Particle) Thermal correction to Energy= 0.159969 Thermal correction to Enthalpy= 0.160913 Thermal correction to Gibbs Free Energy= 0.121616 Sum of electronic and zero-point Energies= -231.539541 Sum of electronic and thermal Energies= -231.532566 Sum of electronic and thermal Enthalpies= -231.531622 Sum of electronic and thermal Free Energies= -231.570920 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.382 23.386 82.709 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.605 17.424 16.779 Vibration 1 0.598 1.968 4.126 Vibration 2 0.601 1.959 3.757 Vibration 3 0.608 1.936 3.163 Vibration 4 0.662 1.765 1.738 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.115039D-55 -55.939154 -128.804662 Total V=0 0.271102D+15 14.433132 33.233515 Vib (Bot) 0.245089D-68 -68.610676 -157.981921 Vib (Bot) 1 0.290486D+01 0.463125 1.066384 Vib (Bot) 2 0.240193D+01 0.380561 0.876274 Vib (Bot) 3 0.176046D+01 0.245625 0.565573 Vib (Bot) 4 0.784547D+00 -0.105381 -0.242649 Vib (Bot) 5 0.481518D+00 -0.317388 -0.730812 Vib (Bot) 6 0.387273D+00 -0.411983 -0.948626 Vib (Bot) 7 0.323589D+00 -0.490006 -1.128280 Vib (V=0) 0.577577D+02 1.761610 4.056256 Vib (V=0) 1 0.344757D+01 0.537514 1.237671 Vib (V=0) 2 0.295342D+01 0.470326 1.082965 Vib (V=0) 3 0.233008D+01 0.367372 0.845904 Vib (V=0) 4 0.143033D+01 0.155436 0.357905 Vib (V=0) 5 0.119416D+01 0.077063 0.177444 Vib (V=0) 6 0.113244D+01 0.054015 0.124374 Vib (V=0) 7 0.109558D+01 0.039642 0.091280 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160593D+06 5.205725 11.986626 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047214 0.000025327 -0.000014643 2 6 0.000017298 -0.000061501 -0.000025089 3 6 0.000029567 0.000109515 0.000073946 4 6 -0.000022110 -0.000115970 -0.000069019 5 6 0.000043233 -0.000021307 0.000012647 6 6 -0.000026425 0.000059626 0.000018171 7 1 0.000002364 0.000008515 0.000011035 8 1 0.000001527 0.000006281 0.000012034 9 1 0.000012753 0.000005006 0.000010428 10 1 -0.000009835 -0.000021895 -0.000018615 11 1 -0.000001154 -0.000001621 -0.000012556 12 1 0.000015423 0.000025059 0.000018013 13 1 -0.000002356 0.000000322 0.000013716 14 1 -0.000004637 -0.000010854 -0.000016592 15 1 0.000004099 -0.000001125 -0.000004459 16 1 -0.000012533 -0.000005379 -0.000009018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115970 RMS 0.000034087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075894 RMS 0.000016727 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00208 0.00215 0.00312 0.02431 0.02440 Eigenvalues --- 0.03692 0.03715 0.04583 0.05120 0.05214 Eigenvalues --- 0.05224 0.05267 0.05358 0.08886 0.09234 Eigenvalues --- 0.12184 0.12767 0.12842 0.13669 0.14035 Eigenvalues --- 0.15069 0.15758 0.16511 0.18824 0.20196 Eigenvalues --- 0.20304 0.24609 0.28968 0.32236 0.33772 Eigenvalues --- 0.36418 0.36693 0.37402 0.37623 0.38871 Eigenvalues --- 0.38891 0.39512 0.39523 0.39951 0.39960 Eigenvalues --- 0.74235 0.742721000.000001000.000001000.00000 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 Angle between quadratic step and forces= 72.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060331 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48708 0.00006 0.00000 0.00008 0.00008 2.48716 R2 2.85136 0.00000 0.00000 0.00003 0.00003 2.85138 R3 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R4 2.02840 -0.00001 0.00000 -0.00002 -0.00002 2.02839 R5 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R6 2.93501 -0.00008 0.00000 -0.00045 -0.00045 2.93457 R7 2.05135 0.00001 0.00000 0.00005 0.00005 2.05140 R8 2.04989 0.00000 0.00000 0.00001 0.00001 2.04990 R9 2.85135 0.00000 0.00000 0.00004 0.00004 2.85138 R10 2.05134 0.00002 0.00000 0.00006 0.00006 2.05140 R11 2.04989 -0.00001 0.00000 0.00001 0.00001 2.04990 R12 2.48708 0.00006 0.00000 0.00008 0.00008 2.48716 R13 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R14 2.02840 -0.00001 0.00000 -0.00001 -0.00001 2.02839 R15 2.03081 0.00000 0.00000 0.00000 0.00000 2.03080 A1 2.17837 0.00000 0.00000 -0.00002 -0.00002 2.17834 A2 2.08872 0.00001 0.00000 0.00004 0.00004 2.08876 A3 2.01596 -0.00001 0.00000 -0.00002 -0.00002 2.01594 A4 2.12702 0.00000 0.00000 -0.00003 -0.00003 2.12699 A5 2.12620 0.00001 0.00000 0.00002 0.00002 2.12622 A6 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 A7 1.94324 0.00002 0.00000 0.00014 0.00014 1.94337 A8 1.91958 -0.00002 0.00000 -0.00014 -0.00014 1.91944 A9 1.91950 -0.00001 0.00000 -0.00016 -0.00016 1.91934 A10 1.89067 0.00002 0.00000 0.00025 0.00025 1.89091 A11 1.90937 0.00000 0.00000 0.00009 0.00009 1.90946 A12 1.88017 -0.00001 0.00000 -0.00018 -0.00018 1.87999 A13 1.94318 0.00002 0.00000 0.00019 0.00019 1.94337 A14 1.89066 0.00002 0.00000 0.00025 0.00025 1.89091 A15 1.90938 0.00000 0.00000 0.00008 0.00008 1.90946 A16 1.91956 -0.00001 0.00000 -0.00012 -0.00012 1.91944 A17 1.91955 -0.00002 0.00000 -0.00021 -0.00021 1.91934 A18 1.88019 -0.00001 0.00000 -0.00020 -0.00020 1.87999 A19 2.17834 0.00000 0.00000 0.00000 0.00000 2.17834 A20 2.01598 -0.00001 0.00000 -0.00004 -0.00004 2.01594 A21 2.08872 0.00001 0.00000 0.00004 0.00004 2.08876 A22 2.12702 0.00000 0.00000 -0.00003 -0.00003 2.12699 A23 2.12619 0.00001 0.00000 0.00003 0.00003 2.12622 A24 2.02997 0.00000 0.00000 0.00001 0.00001 2.02997 D1 -3.12613 0.00001 0.00000 0.00023 0.00023 -3.12590 D2 0.01930 -0.00001 0.00000 -0.00021 -0.00021 0.01909 D3 -0.00315 0.00001 0.00000 0.00003 0.00003 -0.00313 D4 -3.14091 -0.00002 0.00000 -0.00041 -0.00041 -3.14132 D5 2.00126 -0.00001 0.00000 -0.00003 -0.00003 2.00123 D6 -2.18604 0.00001 0.00000 0.00027 0.00027 -2.18577 D7 -0.11810 -0.00001 0.00000 -0.00013 -0.00013 -0.11823 D8 -1.12241 0.00000 0.00000 0.00016 0.00016 -1.12225 D9 0.97347 0.00002 0.00000 0.00046 0.00046 0.97393 D10 3.04142 -0.00001 0.00000 0.00006 0.00006 3.04148 D11 -3.14143 0.00000 0.00000 -0.00017 -0.00017 -3.14159 D12 -1.02860 0.00000 0.00000 -0.00003 -0.00003 -1.02863 D13 1.01648 0.00000 0.00000 -0.00009 -0.00009 1.01639 D14 1.02888 0.00000 0.00000 -0.00024 -0.00024 1.02863 D15 -3.14148 0.00000 0.00000 -0.00011 -0.00011 -3.14159 D16 -1.09641 0.00000 0.00000 -0.00016 -0.00016 -1.09657 D17 -1.01618 -0.00001 0.00000 -0.00022 -0.00022 -1.01639 D18 1.09665 0.00000 0.00000 -0.00008 -0.00008 1.09657 D19 -3.14146 0.00000 0.00000 -0.00014 -0.00014 -3.14159 D20 -2.00008 0.00001 0.00000 -0.00114 -0.00114 -2.00123 D21 1.12347 0.00000 0.00000 -0.00121 -0.00121 1.12225 D22 2.18727 -0.00002 0.00000 -0.00150 -0.00150 2.18577 D23 -0.97236 -0.00002 0.00000 -0.00157 -0.00157 -0.97393 D24 0.11928 0.00001 0.00000 -0.00105 -0.00105 0.11823 D25 -3.04036 0.00000 0.00000 -0.00112 -0.00112 -3.04148 D26 3.12581 0.00000 0.00000 0.00009 0.00009 3.12590 D27 -0.01945 0.00001 0.00000 0.00036 0.00036 -0.01909 D28 0.00296 0.00000 0.00000 0.00017 0.00017 0.00313 D29 3.14089 0.00002 0.00000 0.00043 0.00043 3.14132 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001836 0.001800 NO RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-7.002571D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|20-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Anti_2_HF_OPTFREQ_kga0 8||0,1|C,-0.2930589912,-4.0231644261,-2.2185351762|C,0.5494395874,-5.0 236439623,-2.3647485622|C,-1.3989724965,-3.9711433497,-1.1933791392|C, -1.1553544162,-2.8411520248,-0.156064592|C,-2.2611819445,-2.7893429834 ,0.8691882389|C,-3.1045875736,-1.7895249194,1.0146754395|H,-0.20474073 86,-3.1551601732,-2.8498494576|H,1.3290032192,-5.0048959734,-3.1023700 305|H,0.4925323282,-5.906203011,-1.7542295029|H,-2.3500753568,-3.78600 27284,-1.6827644838|H,-1.4722345958,-4.9231443153,-0.6785773396|H,-0.2 042047385,-3.0262328751,0.3332366521|H,-1.0822289335,-1.8891299875,-0. 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Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 10:59:05 2011.