Entering Link 1 = C:\G03W\l1.exe PID= 3552. 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_DFT_OPTFREQ_kga08.chk -------------------------------------------- # opt freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ Anti_2_DFT_OPTFREQ_kga08 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.87015 -0.45425 -0.16872 C -2.9562 0.21918 0.14612 C -0.54379 0.16917 -0.52763 C 0.54395 -0.16938 0.52806 C 1.87021 0.45426 0.1692 C 2.956 -0.21899 -0.14693 H -1.89034 -1.53098 -0.16406 H -3.87297 -0.27403 0.40773 H -2.97491 1.29366 0.15205 H -0.20956 -0.19945 -1.4924 H -0.64898 1.24611 -0.60395 H 0.20967 0.19914 1.49284 H 0.64924 -1.24632 0.60428 H 1.89055 1.531 0.16563 H 3.87263 0.27437 -0.40872 H 2.97456 -1.29346 -0.15397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,3) 1.5089 estimate D2E/DX2 ! ! R3 R(1,7) 1.0769 estimate D2E/DX2 ! ! R4 R(2,8) 1.0734 estimate D2E/DX2 ! ! R5 R(2,9) 1.0747 estimate D2E/DX2 ! ! R6 R(3,4) 1.5531 estimate D2E/DX2 ! ! R7 R(3,10) 1.0855 estimate D2E/DX2 ! ! R8 R(3,11) 1.0848 estimate D2E/DX2 ! ! R9 R(4,5) 1.5089 estimate D2E/DX2 ! ! R10 R(4,12) 1.0855 estimate D2E/DX2 ! ! R11 R(4,13) 1.0848 estimate D2E/DX2 ! ! R12 R(5,6) 1.3161 estimate D2E/DX2 ! ! R13 R(5,14) 1.0769 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 124.8113 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6749 estimate D2E/DX2 ! ! A3 A(3,1,7) 115.5059 estimate D2E/DX2 ! ! A4 A(1,2,8) 121.8692 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.8222 estimate D2E/DX2 ! ! A6 A(8,2,9) 116.3083 estimate D2E/DX2 ! ! A7 A(1,3,4) 111.3393 estimate D2E/DX2 ! ! A8 A(1,3,10) 109.9839 estimate D2E/DX2 ! ! A9 A(1,3,11) 109.9794 estimate D2E/DX2 ! ! A10 A(4,3,10) 108.3272 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.399 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.7256 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.3362 estimate D2E/DX2 ! ! A14 A(3,4,12) 108.327 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.3992 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.9829 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.9822 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.7269 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.8099 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.5072 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.6749 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.8692 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.822 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.3085 estimate D2E/DX2 ! ! D1 D(3,1,2,8) -179.114 estimate D2E/DX2 ! ! D2 D(3,1,2,9) 1.1061 estimate D2E/DX2 ! ! D3 D(7,1,2,8) -0.1808 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -179.9607 estimate D2E/DX2 ! ! D5 D(2,1,3,4) 114.6637 estimate D2E/DX2 ! ! D6 D(2,1,3,10) -125.2512 estimate D2E/DX2 ! ! D7 D(2,1,3,11) -6.7666 estimate D2E/DX2 ! ! D8 D(7,1,3,4) -64.3094 estimate D2E/DX2 ! ! D9 D(7,1,3,10) 55.7758 estimate D2E/DX2 ! ! D10 D(7,1,3,11) 174.2604 estimate D2E/DX2 ! ! D11 D(1,3,4,5) -179.9904 estimate D2E/DX2 ! ! D12 D(1,3,4,12) -58.9343 estimate D2E/DX2 ! ! D13 D(1,3,4,13) 58.2399 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 58.9502 estimate D2E/DX2 ! ! D15 D(10,3,4,12) -179.9937 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -62.8194 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -58.2226 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 62.8335 estimate D2E/DX2 ! ! D19 D(11,3,4,13) -179.9922 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -114.5964 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 64.3699 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 125.3214 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -55.7124 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 6.8342 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -174.1996 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 179.0958 estimate D2E/DX2 ! ! D27 D(4,5,6,16) -1.1143 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 0.1697 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 179.9596 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -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 --------------------------------------------------------------------- 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 2.528734 3.542298 1.553143 0.000000 5 C 3.863918 4.832188 2.528684 1.508867 0.000000 6 C 4.831925 5.935651 3.541764 2.505207 1.316107 7 H 1.076935 2.072520 2.199071 2.873804 4.265444 8 H 2.091900 1.073385 3.486365 4.419789 5.794081 9 H 2.092503 1.074655 2.763475 3.829386 4.917324 10 H 2.138834 3.225530 1.085529 2.156598 2.741112 11 H 2.138197 2.634471 1.084755 2.169821 2.751568 12 H 2.741042 3.440459 2.156590 1.085521 2.138811 13 H 2.751768 3.918777 2.169826 1.084757 2.138230 14 H 4.265654 5.021173 2.874225 2.199081 1.076935 15 H 5.793790 6.851557 4.419273 3.486345 2.091898 16 H 4.916880 6.127975 3.828537 2.763441 2.092500 6 7 8 9 10 6 C 0.000000 7 H 5.020820 0.000000 8 H 6.851671 2.416124 0.000000 9 H 6.128062 3.042172 1.824698 0.000000 10 H 3.439680 2.522402 4.127541 3.546938 0.000000 11 H 3.918068 3.073553 3.705183 2.446168 1.752737 12 H 3.225837 3.185696 4.250791 3.624526 3.040768 13 H 2.634549 2.668494 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 1.074656 4.870709 6.945744 6.494847 3.623104 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 2.522037 3.073553 0.000000 15 H 4.628973 4.127819 3.705253 2.416123 0.000000 16 H 4.447694 3.547461 2.446277 3.042170 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): 15.8995379 1.3639695 1.3467837 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0954924107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.609541223 A.U. after 13 cycles Convg = 0.2661D-08 -V/T = 2.0091 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18344 -10.18326 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81015 -0.77126 -0.71177 -0.63159 Alpha occ. eigenvalues -- -0.55831 -0.54966 -0.47884 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40210 -0.40156 -0.38032 -0.35149 -0.34133 Alpha occ. eigenvalues -- -0.32616 -0.26176 -0.24777 Alpha virt. eigenvalues -- 0.02331 0.03340 0.11077 0.11819 0.13259 Alpha virt. eigenvalues -- 0.15105 0.15611 0.16316 0.19169 0.19234 Alpha virt. eigenvalues -- 0.19683 0.20898 0.24087 0.29673 0.31581 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50985 0.53038 Alpha virt. eigenvalues -- 0.53212 0.54911 0.58113 0.60409 0.60612 Alpha virt. eigenvalues -- 0.65289 0.67154 0.68472 0.69641 0.70099 Alpha virt. eigenvalues -- 0.75213 0.76905 0.79557 0.84320 0.85745 Alpha virt. eigenvalues -- 0.87447 0.88796 0.90953 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94560 0.96764 0.97901 1.00199 1.11376 Alpha virt. eigenvalues -- 1.18445 1.19746 1.31248 1.32496 1.34819 Alpha virt. eigenvalues -- 1.37441 1.47137 1.49153 1.60019 1.61909 Alpha virt. eigenvalues -- 1.68263 1.71879 1.75970 1.84541 1.91062 Alpha virt. eigenvalues -- 1.92669 1.95276 2.00610 2.00715 2.02943 Alpha virt. eigenvalues -- 2.10831 2.14549 2.21391 2.25221 2.26401 Alpha virt. eigenvalues -- 2.37034 2.38053 2.43410 2.47890 2.51580 Alpha virt. eigenvalues -- 2.61154 2.64071 2.79174 2.80642 2.87309 Alpha virt. eigenvalues -- 2.94869 4.11923 4.14384 4.19003 4.33376 Alpha virt. eigenvalues -- 4.40028 4.51775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758248 0.696117 0.389211 -0.043182 0.004244 -0.000024 2 C 0.696117 4.993756 -0.032581 -0.002434 -0.000024 -0.000002 3 C 0.389211 -0.032581 5.051721 0.355079 -0.043193 -0.002445 4 C -0.043182 -0.002434 0.355079 5.051715 0.389222 -0.032592 5 C 0.004244 -0.000024 -0.043193 0.389222 4.758262 0.696121 6 C -0.000024 -0.000002 -0.002445 -0.032592 0.696121 4.993735 7 H 0.368942 -0.049101 -0.057380 -0.001889 0.000007 0.000001 8 H -0.024937 0.366698 0.005339 -0.000113 0.000002 0.000000 9 H -0.035494 0.370520 -0.013611 0.000233 -0.000013 0.000000 10 H -0.031307 0.001489 0.364667 -0.043134 0.000364 0.002037 11 H -0.037324 -0.007219 0.369317 -0.038298 -0.002153 0.000078 12 H 0.000368 0.002031 -0.043136 0.364666 -0.031302 0.001499 13 H -0.002158 0.000078 -0.038290 0.369318 -0.037317 -0.007222 14 H 0.000007 0.000001 -0.001886 -0.057368 0.368945 -0.049100 15 H 0.000002 0.000000 -0.000112 0.005339 -0.024939 0.366700 16 H -0.000013 0.000000 0.000233 -0.013609 -0.035500 0.370523 7 8 9 10 11 12 1 C 0.368942 -0.024937 -0.035494 -0.031307 -0.037324 0.000368 2 C -0.049101 0.366698 0.370520 0.001489 -0.007219 0.002031 3 C -0.057380 0.005339 -0.013611 0.364667 0.369317 -0.043136 4 C -0.001889 -0.000113 0.000233 -0.043134 -0.038298 0.364666 5 C 0.000007 0.000002 -0.000013 0.000364 -0.002153 -0.031302 6 C 0.000001 0.000000 0.000000 0.002037 0.000078 0.001499 7 H 0.610595 -0.008988 0.006653 -0.002380 0.005548 -0.000183 8 H -0.008988 0.570553 -0.045749 -0.000224 0.000047 -0.000066 9 H 0.006653 -0.045749 0.575958 0.000174 0.007238 0.000101 10 H -0.002380 -0.000224 0.000174 0.592097 -0.035768 0.006383 11 H 0.005548 0.000047 0.007238 -0.035768 0.594829 -0.004710 12 H -0.000183 -0.000066 0.000101 0.006383 -0.004710 0.592113 13 H 0.003951 0.000005 0.000025 -0.004712 0.005534 -0.035772 14 H 0.000006 0.000000 0.000000 -0.000183 0.003949 -0.002388 15 H 0.000000 0.000000 0.000000 -0.000066 0.000005 -0.000224 16 H 0.000000 0.000000 0.000000 0.000101 0.000025 0.000174 13 14 15 16 1 C -0.002158 0.000007 0.000002 -0.000013 2 C 0.000078 0.000001 0.000000 0.000000 3 C -0.038290 -0.001886 -0.000112 0.000233 4 C 0.369318 -0.057368 0.005339 -0.013609 5 C -0.037317 0.368945 -0.024939 -0.035500 6 C -0.007222 -0.049100 0.366700 0.370523 7 H 0.003951 0.000006 0.000000 0.000000 8 H 0.000005 0.000000 0.000000 0.000000 9 H 0.000025 0.000000 0.000000 0.000000 10 H -0.004712 -0.000183 -0.000066 0.000101 11 H 0.005534 0.003949 0.000005 0.000025 12 H -0.035772 -0.002388 -0.000224 0.000174 13 H 0.594823 0.005548 0.000047 0.007236 14 H 0.005548 0.610578 -0.008988 0.006653 15 H 0.000047 -0.008988 0.570552 -0.045749 16 H 0.007236 0.006653 -0.045749 0.575962 Mulliken atomic charges: 1 1 C -0.042702 2 C -0.339329 3 C -0.302934 4 C -0.302956 5 C -0.042727 6 C -0.339309 7 H 0.124219 8 H 0.137432 9 H 0.133965 10 H 0.150463 11 H 0.138902 12 H 0.150447 13 H 0.138905 14 H 0.124228 15 H 0.137432 16 H 0.133963 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.081518 2 C -0.067932 3 C -0.013569 4 C -0.013604 5 C 0.081501 6 C -0.067914 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.1290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4332 YY= -35.6259 ZZ= -40.3335 XY= 0.1193 XZ= -1.2063 YZ= 0.2587 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3023 YY= 2.5049 ZZ= -2.2026 XY= 0.1193 XZ= -1.2063 YZ= 0.2587 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0071 YYY= 0.0003 ZZZ= 0.0012 XYY= 0.0003 XXY= 0.0035 XXZ= -0.0071 XZZ= 0.0028 YZZ= -0.0001 YYZ= 0.0003 XYZ= 0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.8357 YYYY= -98.7727 ZZZZ= -86.3769 XXXY= 6.2830 XXXZ= -27.8171 YYYX= -0.9388 YYYZ= 0.2222 ZZZX= 0.0990 ZZZY= 1.1461 XXYY= -182.6187 XXZZ= -209.6420 YYZZ= -33.1664 XXYZ= -1.1847 YYXZ= -0.2533 ZZXY= 0.1631 N-N= 2.130954924107D+02 E-N=-9.683915740304D+02 KE= 2.325012012433D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019043789 0.001539504 -0.007213577 2 6 -0.010407201 0.004780524 0.002924988 3 6 -0.003509067 -0.008536347 0.012624570 4 6 0.003503586 0.008542861 -0.012617141 5 6 -0.019036526 -0.001546969 0.007221062 6 6 0.010405815 -0.004779512 -0.002941742 7 1 -0.000410162 -0.010240688 0.000336572 8 1 -0.008658314 -0.004418051 0.002546737 9 1 -0.000125239 0.010011906 -0.000019516 10 1 0.002830756 -0.002119800 -0.007773099 11 1 -0.000995664 0.008107114 -0.001394687 12 1 -0.002832479 0.002116430 0.007778327 13 1 0.000997324 -0.008104988 0.001390269 14 1 0.000408538 0.010240014 -0.000331587 15 1 0.008660395 0.004419394 -0.002540884 16 1 0.000124448 -0.010011391 0.000009707 ------------------------------------------------------------------- Cartesian Forces: Max 0.019043789 RMS 0.007214662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022453855 RMS 0.005340737 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03199 0.03199 0.03199 0.04207 Eigenvalues --- 0.04208 0.05451 0.05451 0.09089 0.09089 Eigenvalues --- 0.12674 0.12674 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27386 0.31464 0.31465 Eigenvalues --- 0.35335 0.35335 0.35426 0.35426 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36806 0.36806 Eigenvalues --- 0.62911 0.629111000.000001000.000001000.00000 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=-4.27671850D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02352508 RMS(Int)= 0.00008753 Iteration 2 RMS(Cart)= 0.00008981 RMS(Int)= 0.00001725 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48708 0.02245 0.00000 0.03544 0.03544 2.52253 R2 2.85136 -0.00054 0.00000 -0.00168 -0.00168 2.84968 R3 2.03511 0.01025 0.00000 0.02785 0.02785 2.06297 R4 2.02840 0.01005 0.00000 0.02698 0.02698 2.05539 R5 2.03080 0.01001 0.00000 0.02700 0.02700 2.05781 R6 2.93501 -0.00002 0.00000 -0.00008 -0.00008 2.93493 R7 2.05135 0.00850 0.00000 0.02377 0.02377 2.07512 R8 2.04989 0.00824 0.00000 0.02299 0.02299 2.07288 R9 2.85135 -0.00053 0.00000 -0.00166 -0.00166 2.84968 R10 2.05134 0.00850 0.00000 0.02378 0.02378 2.07511 R11 2.04989 0.00824 0.00000 0.02298 0.02298 2.07288 R12 2.48708 0.02245 0.00000 0.03545 0.03545 2.52253 R13 2.03511 0.01025 0.00000 0.02785 0.02785 2.06296 R14 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R15 2.03081 0.01001 0.00000 0.02700 0.02700 2.05781 A1 2.17837 0.00156 0.00000 0.00696 0.00696 2.18533 A2 2.08872 -0.00108 0.00000 -0.00529 -0.00529 2.08343 A3 2.01596 -0.00049 0.00000 -0.00172 -0.00172 2.01423 A4 2.12702 0.00035 0.00000 0.00212 0.00212 2.12913 A5 2.12620 -0.00024 0.00000 -0.00147 -0.00147 2.12472 A6 2.02996 -0.00011 0.00000 -0.00064 -0.00064 2.02932 A7 1.94324 0.00306 0.00000 0.01640 0.01637 1.95960 A8 1.91958 -0.00057 0.00000 -0.00068 -0.00069 1.91889 A9 1.91950 -0.00121 0.00000 -0.00443 -0.00449 1.91501 A10 1.89067 -0.00106 0.00000 -0.00477 -0.00479 1.88588 A11 1.90937 -0.00025 0.00000 0.00232 0.00230 1.91167 A12 1.88017 -0.00007 0.00000 -0.00969 -0.00970 1.87046 A13 1.94318 0.00306 0.00000 0.01642 0.01638 1.95957 A14 1.89066 -0.00106 0.00000 -0.00476 -0.00478 1.88589 A15 1.90938 -0.00025 0.00000 0.00230 0.00228 1.91166 A16 1.91956 -0.00057 0.00000 -0.00064 -0.00065 1.91891 A17 1.91955 -0.00121 0.00000 -0.00447 -0.00454 1.91501 A18 1.88019 -0.00007 0.00000 -0.00969 -0.00971 1.87048 A19 2.17834 0.00157 0.00000 0.00698 0.00698 2.18532 A20 2.01598 -0.00049 0.00000 -0.00174 -0.00174 2.01424 A21 2.08872 -0.00108 0.00000 -0.00529 -0.00530 2.08343 A22 2.12702 0.00035 0.00000 0.00212 0.00212 2.12914 A23 2.12619 -0.00024 0.00000 -0.00147 -0.00147 2.12472 A24 2.02997 -0.00011 0.00000 -0.00065 -0.00065 2.02932 D1 -3.12613 0.00010 0.00000 0.00360 0.00360 -3.12253 D2 0.01930 0.00008 0.00000 0.00309 0.00309 0.02239 D3 -0.00315 0.00003 0.00000 0.00011 0.00011 -0.00304 D4 -3.14091 0.00001 0.00000 -0.00040 -0.00040 -3.14131 D5 2.00126 0.00028 0.00000 0.01117 0.01115 2.01241 D6 -2.18605 0.00056 0.00000 0.01535 0.01535 -2.17070 D7 -0.11810 -0.00061 0.00000 0.00034 0.00035 -0.11775 D8 -1.12241 0.00036 0.00000 0.01457 0.01456 -1.10785 D9 0.97347 0.00064 0.00000 0.01875 0.01875 0.99222 D10 3.04142 -0.00054 0.00000 0.00374 0.00375 3.04517 D11 -3.14143 0.00000 0.00000 -0.00008 -0.00008 -3.14151 D12 -1.02860 0.00050 0.00000 0.00621 0.00619 -1.02241 D13 1.01648 -0.00032 0.00000 -0.00679 -0.00683 1.00965 D14 1.02888 -0.00051 0.00000 -0.00631 -0.00629 1.02259 D15 -3.14148 0.00000 0.00000 -0.00002 -0.00002 -3.14150 D16 -1.09641 -0.00082 0.00000 -0.01302 -0.01304 -1.10944 D17 -1.01618 0.00031 0.00000 0.00669 0.00672 -1.00945 D18 1.09665 0.00082 0.00000 0.01298 0.01300 1.10965 D19 -3.14146 0.00000 0.00000 -0.00002 -0.00002 -3.14148 D20 -2.00008 -0.00029 0.00000 -0.01139 -0.01138 -2.01146 D21 1.12347 -0.00036 0.00000 -0.01473 -0.01471 1.10875 D22 2.18727 -0.00057 0.00000 -0.01562 -0.01562 2.17165 D23 -0.97236 -0.00064 0.00000 -0.01896 -0.01896 -0.99133 D24 0.11928 0.00061 0.00000 -0.00061 -0.00062 0.11866 D25 -3.04036 0.00054 0.00000 -0.00394 -0.00396 -3.04431 D26 3.12581 -0.00009 0.00000 -0.00337 -0.00337 3.12244 D27 -0.01945 -0.00008 0.00000 -0.00307 -0.00307 -0.02251 D28 0.00296 -0.00003 0.00000 0.00006 0.00005 0.00301 D29 3.14089 -0.00002 0.00000 0.00036 0.00035 3.14124 Item Value Threshold Converged? Maximum Force 0.022454 0.000450 NO RMS Force 0.005341 0.000300 NO Maximum Displacement 0.078242 0.001800 NO RMS Displacement 0.023490 0.001200 NO Predicted change in Energy=-2.165473D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879293 -0.452577 -0.167674 2 6 0 -2.986548 0.224243 0.144999 3 6 0 -0.551104 0.168378 -0.520301 4 6 0 0.551210 -0.168491 0.520633 5 6 0 1.879349 0.452584 0.168021 6 6 0 2.986375 -0.224127 -0.145703 7 1 0 -1.898178 -1.544044 -0.157814 8 1 0 -3.914259 -0.278710 0.408445 9 1 0 -3.011029 1.312911 0.147229 10 1 0 -0.215987 -0.195505 -1.500670 11 1 0 -0.660692 1.256960 -0.599109 12 1 0 0.216059 0.195301 1.501021 13 1 0 0.660866 -1.257073 0.599346 14 1 0 1.898382 1.544055 0.159070 15 1 0 3.914036 0.278915 -0.409155 16 1 0 3.010717 -1.312796 -0.148801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334864 0.000000 3 C 1.507984 2.525299 0.000000 4 C 2.542010 3.579256 1.553100 0.000000 5 C 3.880644 4.871306 2.541980 1.507987 0.000000 6 C 4.871077 5.996778 3.578846 2.525298 1.334866 7 H 1.091675 2.098353 2.208709 2.889972 4.285138 8 H 2.122081 1.087664 3.517565 4.468237 5.844526 9 H 2.120598 1.088945 2.794063 3.876020 4.965521 10 H 2.146986 3.249680 1.098105 2.162171 2.755899 11 H 2.143278 2.651379 1.096920 2.180468 2.772601 12 H 2.755864 3.477977 2.162177 1.098103 2.147002 13 H 2.772714 3.962872 2.180457 1.096918 2.143285 14 H 4.285339 5.060103 2.890331 2.208713 1.091673 15 H 5.844318 6.923014 4.467890 3.517567 2.122085 16 H 4.965132 6.198064 3.875365 2.794056 2.120599 6 7 8 9 10 6 C 0.000000 7 H 5.059761 0.000000 8 H 6.923063 2.446691 0.000000 9 H 6.198157 3.081182 1.848598 0.000000 10 H 3.477337 2.539997 4.162794 3.578149 0.000000 11 H 3.962359 3.093823 3.736194 2.466625 1.766417 12 H 3.249964 3.201102 4.298597 3.673678 3.057702 13 H 2.651427 2.684092 4.682457 4.504669 2.511148 14 H 2.098352 4.904145 6.096840 4.914864 3.201775 15 H 1.087664 6.096571 7.890603 7.023905 4.298089 16 H 1.088945 4.914347 7.023898 6.575972 3.672534 11 12 13 14 15 11 H 0.000000 12 H 2.511247 0.000000 13 H 3.082722 1.766425 0.000000 14 H 2.684421 2.539720 3.093801 0.000000 15 H 4.681964 4.163027 3.736234 2.446695 0.000000 16 H 4.503962 3.578600 2.466704 3.081180 1.848598 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 -1.878379 -0.455641 -0.169556 2 6 0 -2.986998 0.217919 0.145317 3 6 0 -0.551347 0.169133 -0.519782 4 6 0 0.551459 -0.169251 0.520139 5 6 0 1.878442 0.455644 0.169929 6 6 0 2.986831 -0.217804 -0.145995 7 1 0 -1.895142 -1.547171 -0.163539 8 1 0 -3.913769 -0.287762 0.406842 9 1 0 -3.013598 1.306522 0.151373 10 1 0 -0.215370 -0.190646 -1.501370 11 1 0 -0.663041 1.257771 -0.594777 12 1 0 0.215450 0.190437 1.501746 13 1 0 0.663222 -1.257887 0.595040 14 1 0 1.895352 1.547174 0.164821 15 1 0 3.913552 0.287966 -0.407525 16 1 0 3.013293 -1.306406 -0.152919 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8580306 1.3409822 1.3229026 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4214489024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611610951 A.U. after 11 cycles Convg = 0.2147D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000937007 0.001779122 -0.000349418 2 6 0.000551213 -0.000957644 -0.000239783 3 6 -0.000998670 -0.001722749 0.003004875 4 6 0.000996588 0.001724816 -0.003005653 5 6 -0.000935552 -0.001780047 0.000350410 6 6 -0.000551108 0.000957803 0.000245557 7 1 -0.000669735 0.000004506 0.000372288 8 1 0.000529918 -0.000033997 -0.000322852 9 1 0.000348843 -0.000288466 -0.000046732 10 1 -0.000045162 0.000280576 -0.000771866 11 1 0.000181768 0.000446238 -0.000382611 12 1 0.000047830 -0.000281486 0.000772479 13 1 -0.000182487 -0.000447142 0.000381144 14 1 0.000668549 -0.000003830 -0.000376825 15 1 -0.000529969 0.000033893 0.000323127 16 1 -0.000349035 0.000288409 0.000045859 ------------------------------------------------------------------- Cartesian Forces: Max 0.003005653 RMS 0.000928296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001977808 RMS 0.000582580 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00230 0.00646 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03199 0.03200 0.04089 Eigenvalues --- 0.04090 0.05360 0.05418 0.09240 0.09251 Eigenvalues --- 0.12786 0.12803 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21836 0.21956 Eigenvalues --- 0.22001 0.22006 0.27281 0.30872 0.31464 Eigenvalues --- 0.34860 0.35335 0.35394 0.35426 0.36367 Eigenvalues --- 0.36371 0.36648 0.36698 0.36806 0.37727 Eigenvalues --- 0.62911 0.671291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.94035325D-05. Quartic linear search produced a step of -0.01795. Iteration 1 RMS(Cart)= 0.00888672 RMS(Int)= 0.00003444 Iteration 2 RMS(Cart)= 0.00004708 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52253 -0.00198 -0.00064 -0.00172 -0.00236 2.52017 R2 2.84968 -0.00183 0.00003 -0.00579 -0.00576 2.84392 R3 2.06297 0.00001 -0.00050 0.00110 0.00060 2.06356 R4 2.05539 -0.00051 -0.00048 -0.00034 -0.00082 2.05457 R5 2.05781 -0.00030 -0.00048 0.00024 -0.00025 2.05756 R6 2.93493 -0.00156 0.00000 -0.00559 -0.00559 2.92934 R7 2.07512 0.00058 -0.00043 0.00253 0.00210 2.07722 R8 2.07288 0.00045 -0.00041 0.00213 0.00172 2.07459 R9 2.84968 -0.00183 0.00003 -0.00579 -0.00576 2.84392 R10 2.07511 0.00058 -0.00043 0.00253 0.00210 2.07721 R11 2.07288 0.00045 -0.00041 0.00213 0.00172 2.07459 R12 2.52253 -0.00198 -0.00064 -0.00172 -0.00236 2.52017 R13 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356 R14 2.05539 -0.00051 -0.00048 -0.00034 -0.00082 2.05457 R15 2.05781 -0.00030 -0.00048 0.00024 -0.00025 2.05756 A1 2.18533 -0.00001 -0.00013 0.00024 0.00011 2.18544 A2 2.08343 -0.00076 0.00010 -0.00487 -0.00477 2.07865 A3 2.01423 0.00077 0.00003 0.00469 0.00472 2.01895 A4 2.12913 -0.00019 -0.00004 -0.00106 -0.00110 2.12804 A5 2.12472 -0.00026 0.00003 -0.00164 -0.00162 2.12311 A6 2.02932 0.00044 0.00001 0.00270 0.00271 2.03203 A7 1.95960 0.00036 -0.00029 0.00341 0.00311 1.96272 A8 1.91889 -0.00021 0.00001 -0.00114 -0.00113 1.91776 A9 1.91501 0.00002 0.00008 0.00115 0.00123 1.91624 A10 1.88588 0.00013 0.00009 0.00121 0.00129 1.88717 A11 1.91167 -0.00008 -0.00004 0.00041 0.00036 1.91203 A12 1.87046 -0.00025 0.00017 -0.00547 -0.00530 1.86517 A13 1.95957 0.00037 -0.00029 0.00343 0.00313 1.96270 A14 1.88589 0.00013 0.00009 0.00121 0.00130 1.88718 A15 1.91166 -0.00008 -0.00004 0.00041 0.00036 1.91202 A16 1.91891 -0.00021 0.00001 -0.00115 -0.00114 1.91777 A17 1.91501 0.00002 0.00008 0.00115 0.00123 1.91625 A18 1.87048 -0.00024 0.00017 -0.00547 -0.00530 1.86518 A19 2.18532 -0.00001 -0.00013 0.00024 0.00011 2.18543 A20 2.01424 0.00077 0.00003 0.00469 0.00472 2.01896 A21 2.08343 -0.00076 0.00010 -0.00487 -0.00477 2.07865 A22 2.12914 -0.00019 -0.00004 -0.00106 -0.00110 2.12804 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00162 2.12310 A24 2.02932 0.00044 0.00001 0.00270 0.00271 2.03203 D1 -3.12253 -0.00018 -0.00006 -0.00596 -0.00602 -3.12855 D2 0.02239 -0.00008 -0.00006 -0.00302 -0.00307 0.01932 D3 -0.00304 -0.00010 0.00000 -0.00251 -0.00251 -0.00556 D4 -3.14131 -0.00001 0.00001 0.00043 0.00043 -3.14087 D5 2.01241 0.00010 -0.00020 0.01751 0.01731 2.02973 D6 -2.17070 0.00035 -0.00028 0.02051 0.02023 -2.15046 D7 -0.11775 -0.00006 -0.00001 0.01385 0.01385 -0.10390 D8 -1.10785 0.00005 -0.00026 0.01428 0.01402 -1.09383 D9 0.99222 0.00030 -0.00034 0.01728 0.01694 1.00916 D10 3.04517 -0.00011 -0.00007 0.01063 0.01056 3.05573 D11 -3.14151 0.00000 0.00000 -0.00006 -0.00006 -3.14157 D12 -1.02241 0.00005 -0.00011 0.00149 0.00138 -1.02103 D13 1.00965 -0.00022 0.00012 -0.00414 -0.00401 1.00563 D14 1.02259 -0.00005 0.00011 -0.00161 -0.00150 1.02108 D15 -3.14150 0.00000 0.00000 -0.00007 -0.00007 -3.14157 D16 -1.10944 -0.00027 0.00023 -0.00569 -0.00546 -1.11490 D17 -1.00945 0.00022 -0.00012 0.00401 0.00389 -1.00557 D18 1.10965 0.00027 -0.00023 0.00555 0.00532 1.11497 D19 -3.14148 0.00000 0.00000 -0.00007 -0.00007 -3.14155 D20 -2.01146 -0.00010 0.00020 -0.01781 -0.01761 -2.02907 D21 1.10875 -0.00005 0.00026 -0.01460 -0.01434 1.09442 D22 2.17165 -0.00035 0.00028 -0.02081 -0.02053 2.15112 D23 -0.99133 -0.00030 0.00034 -0.01760 -0.01726 -1.00858 D24 0.11866 0.00006 0.00001 -0.01414 -0.01414 0.10453 D25 -3.04431 0.00011 0.00007 -0.01094 -0.01086 -3.05517 D26 3.12244 0.00018 0.00006 0.00595 0.00601 3.12845 D27 -0.02251 0.00008 0.00006 0.00305 0.00310 -0.01942 D28 0.00301 0.00010 0.00000 0.00252 0.00252 0.00554 D29 3.14124 0.00001 -0.00001 -0.00039 -0.00039 3.14085 Item Value Threshold Converged? Maximum Force 0.001978 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.025946 0.001800 NO RMS Displacement 0.008888 0.001200 NO Predicted change in Energy=-5.125929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878141 -0.450609 -0.161352 2 6 0 -2.987652 0.224100 0.142436 3 6 0 -0.553781 0.170834 -0.514507 4 6 0 0.553849 -0.170869 0.514731 5 6 0 1.878188 0.450618 0.161569 6 6 0 2.987523 -0.224061 -0.142932 7 1 0 -1.899093 -1.542270 -0.144557 8 1 0 -3.914900 -0.280937 0.401699 9 1 0 -3.013546 1.312599 0.138092 10 1 0 -0.225216 -0.184951 -1.501290 11 1 0 -0.662606 1.260720 -0.588886 12 1 0 0.225284 0.184885 1.501522 13 1 0 0.662694 -1.260756 0.589067 14 1 0 1.899262 1.542283 0.145340 15 1 0 3.914743 0.281002 -0.402244 16 1 0 3.013296 -1.312565 -0.139148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333618 0.000000 3 C 1.504938 2.521535 0.000000 4 C 2.539669 3.582852 1.550141 0.000000 5 C 3.876402 4.871147 2.539652 1.504940 0.000000 6 C 4.870970 5.998750 3.582575 2.521532 1.333618 7 H 1.091991 2.094610 2.209401 2.886577 4.281725 8 H 2.119954 1.087230 3.512926 4.471533 5.844031 9 H 2.118423 1.088815 2.789258 3.881861 4.967155 10 H 2.144334 3.240403 1.099217 2.161362 2.755605 11 H 2.142185 2.648632 1.097828 2.178803 2.770394 12 H 2.755613 3.488783 2.161369 1.099214 2.144337 13 H 2.770434 3.966018 2.178792 1.097828 2.142191 14 H 4.281875 5.061575 2.886813 2.209406 1.091990 15 H 5.843867 6.924086 4.471291 3.512925 2.119955 16 H 4.966852 6.200968 3.881418 2.789249 2.118423 6 7 8 9 10 6 C 0.000000 7 H 5.061294 0.000000 8 H 6.924110 2.439843 0.000000 9 H 6.201059 3.077689 1.849671 0.000000 10 H 3.488318 2.546547 4.152631 3.564409 0.000000 11 H 3.965715 3.095655 3.733012 2.461322 1.764584 12 H 3.240591 3.194624 4.309028 3.690624 3.058858 13 H 2.648658 2.679591 4.685031 4.510019 2.513032 14 H 2.094609 4.901633 6.098715 4.918180 3.195018 15 H 1.087230 6.098476 7.890843 7.025478 4.308628 16 H 1.088815 4.917760 7.025430 6.579603 3.689838 11 12 13 14 15 11 H 0.000000 12 H 2.513081 0.000000 13 H 3.082504 1.764590 0.000000 14 H 2.679839 2.546362 3.095645 0.000000 15 H 4.684742 4.152791 3.733033 2.439845 0.000000 16 H 4.509581 3.564712 2.461364 3.077689 1.849671 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 -1.877060 -0.450742 -0.173077 2 6 0 -2.988183 0.213499 0.147432 3 6 0 -0.554093 0.182499 -0.510127 4 6 0 0.554168 -0.182544 0.510382 5 6 0 1.877115 0.450741 0.173326 6 6 0 2.988061 -0.213452 -0.147894 7 1 0 -1.895479 -1.542524 -0.183887 8 1 0 -3.914295 -0.300079 0.393647 9 1 0 -3.016605 1.301696 0.170598 10 1 0 -0.224549 -0.147466 -1.505518 11 1 0 -0.665438 1.273661 -0.556956 12 1 0 0.224624 0.147390 1.505780 13 1 0 0.665533 -1.273706 0.557167 14 1 0 1.895655 1.542514 0.184702 15 1 0 3.914146 0.300153 -0.394158 16 1 0 3.016362 -1.301641 -0.171621 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9996581 1.3412029 1.3223631 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5728264296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611680693 A.U. after 10 cycles Convg = 0.5560D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274919 0.000290698 -0.000191443 2 6 -0.000273617 -0.000057303 -0.000122847 3 6 -0.000095851 -0.000548306 0.000972552 4 6 0.000095926 0.000550280 -0.000972036 5 6 -0.000275167 -0.000291993 0.000189843 6 6 0.000274176 0.000057234 0.000125100 7 1 -0.000115371 0.000137918 0.000180360 8 1 0.000233318 0.000049871 -0.000102912 9 1 0.000071758 -0.000191957 0.000047636 10 1 -0.000048375 0.000188630 -0.000191823 11 1 0.000014833 -0.000018027 -0.000095730 12 1 0.000048629 -0.000189692 0.000192979 13 1 -0.000014927 0.000017907 0.000094960 14 1 0.000114623 -0.000137532 -0.000182371 15 1 -0.000232996 -0.000049834 0.000103752 16 1 -0.000071877 0.000192107 -0.000048021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972552 RMS 0.000274510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000419474 RMS 0.000142374 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= 1.36D+00 RLast= 5.97D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00230 0.00470 0.00649 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03199 0.03222 0.04059 Eigenvalues --- 0.04061 0.04986 0.05406 0.09162 0.09291 Eigenvalues --- 0.12813 0.12882 0.15561 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21282 0.21948 Eigenvalues --- 0.22000 0.22037 0.27119 0.31464 0.31938 Eigenvalues --- 0.35074 0.35335 0.35426 0.35490 0.36367 Eigenvalues --- 0.36432 0.36648 0.36713 0.36806 0.37340 Eigenvalues --- 0.62911 0.681651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.03698833D-06. Quartic linear search produced a step of 0.41103. Iteration 1 RMS(Cart)= 0.00814805 RMS(Int)= 0.00002439 Iteration 2 RMS(Cart)= 0.00003422 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52017 -0.00017 -0.00097 0.00068 -0.00029 2.51988 R2 2.84392 -0.00030 -0.00237 0.00038 -0.00199 2.84194 R3 2.06356 -0.00013 0.00025 -0.00043 -0.00019 2.06338 R4 2.05457 -0.00025 -0.00034 -0.00044 -0.00078 2.05379 R5 2.05756 -0.00019 -0.00010 -0.00042 -0.00052 2.05704 R6 2.92934 -0.00042 -0.00230 -0.00046 -0.00276 2.92658 R7 2.07722 0.00010 0.00086 -0.00003 0.00084 2.07806 R8 2.07459 -0.00001 0.00071 -0.00036 0.00034 2.07494 R9 2.84392 -0.00030 -0.00237 0.00038 -0.00199 2.84194 R10 2.07721 0.00010 0.00086 -0.00002 0.00084 2.07805 R11 2.07459 -0.00001 0.00071 -0.00036 0.00034 2.07494 R12 2.52017 -0.00017 -0.00097 0.00068 -0.00029 2.51988 R13 2.06356 -0.00013 0.00025 -0.00043 -0.00018 2.06338 R14 2.05457 -0.00025 -0.00034 -0.00044 -0.00078 2.05379 R15 2.05756 -0.00019 -0.00010 -0.00042 -0.00052 2.05704 A1 2.18544 0.00015 0.00005 0.00097 0.00102 2.18646 A2 2.07865 -0.00024 -0.00196 -0.00051 -0.00248 2.07618 A3 2.01895 0.00009 0.00194 -0.00046 0.00148 2.02043 A4 2.12804 -0.00006 -0.00045 -0.00020 -0.00066 2.12738 A5 2.12311 -0.00002 -0.00067 0.00031 -0.00036 2.12274 A6 2.03203 0.00009 0.00111 -0.00009 0.00102 2.03305 A7 1.96272 0.00034 0.00128 0.00205 0.00333 1.96605 A8 1.91776 -0.00010 -0.00046 -0.00013 -0.00060 1.91717 A9 1.91624 -0.00012 0.00051 -0.00108 -0.00058 1.91566 A10 1.88717 -0.00004 0.00053 -0.00012 0.00041 1.88758 A11 1.91203 -0.00003 0.00015 0.00037 0.00052 1.91255 A12 1.86517 -0.00006 -0.00218 -0.00125 -0.00343 1.86174 A13 1.96270 0.00034 0.00129 0.00206 0.00334 1.96604 A14 1.88718 -0.00004 0.00053 -0.00013 0.00041 1.88759 A15 1.91202 -0.00003 0.00015 0.00038 0.00052 1.91254 A16 1.91777 -0.00011 -0.00047 -0.00012 -0.00060 1.91717 A17 1.91625 -0.00012 0.00051 -0.00108 -0.00058 1.91566 A18 1.86518 -0.00006 -0.00218 -0.00125 -0.00343 1.86175 A19 2.18543 0.00015 0.00005 0.00098 0.00102 2.18645 A20 2.01896 0.00009 0.00194 -0.00046 0.00147 2.02044 A21 2.07865 -0.00024 -0.00196 -0.00051 -0.00247 2.07618 A22 2.12804 -0.00006 -0.00045 -0.00020 -0.00066 2.12738 A23 2.12310 -0.00002 -0.00066 0.00030 -0.00036 2.12274 A24 2.03203 0.00009 0.00111 -0.00009 0.00102 2.03305 D1 -3.12855 -0.00004 -0.00247 0.00042 -0.00205 -3.13060 D2 0.01932 -0.00006 -0.00126 -0.00193 -0.00319 0.01613 D3 -0.00556 -0.00002 -0.00103 0.00030 -0.00073 -0.00629 D4 -3.14087 -0.00005 0.00018 -0.00204 -0.00187 3.14044 D5 2.02973 0.00009 0.00712 0.00789 0.01501 2.04474 D6 -2.15046 0.00019 0.00832 0.00902 0.01733 -2.13313 D7 -0.10390 -0.00002 0.00569 0.00678 0.01248 -0.09142 D8 -1.09383 0.00007 0.00576 0.00801 0.01377 -1.08007 D9 1.00916 0.00018 0.00696 0.00913 0.01609 1.02525 D10 3.05573 -0.00004 0.00434 0.00689 0.01123 3.06696 D11 -3.14157 0.00000 -0.00002 0.00005 0.00003 -3.14154 D12 -1.02103 0.00006 0.00057 0.00113 0.00169 -1.01934 D13 1.00563 -0.00005 -0.00165 -0.00023 -0.00189 1.00375 D14 1.02108 -0.00006 -0.00062 -0.00101 -0.00163 1.01946 D15 -3.14157 0.00000 -0.00003 0.00006 0.00003 -3.14153 D16 -1.11490 -0.00011 -0.00224 -0.00130 -0.00355 -1.11844 D17 -1.00557 0.00005 0.00160 0.00034 0.00194 -1.00362 D18 1.11497 0.00011 0.00219 0.00141 0.00360 1.11857 D19 -3.14155 0.00000 -0.00003 0.00005 0.00003 -3.14152 D20 -2.02907 -0.00009 -0.00724 -0.00804 -0.01528 -2.04435 D21 1.09442 -0.00008 -0.00589 -0.00809 -0.01398 1.08043 D22 2.15112 -0.00019 -0.00844 -0.00916 -0.01760 2.13352 D23 -1.00858 -0.00018 -0.00709 -0.00921 -0.01630 -1.02489 D24 0.10453 0.00002 -0.00581 -0.00692 -0.01273 0.09180 D25 -3.05517 0.00004 -0.00446 -0.00697 -0.01144 -3.06661 D26 3.12845 0.00004 0.00247 -0.00036 0.00211 3.13057 D27 -0.01942 0.00007 0.00127 0.00197 0.00324 -0.01618 D28 0.00554 0.00002 0.00104 -0.00030 0.00074 0.00628 D29 3.14085 0.00005 -0.00016 0.00202 0.00186 -3.14047 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.022565 0.001800 NO RMS Displacement 0.008143 0.001200 NO Predicted change in Energy=-1.592221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879454 -0.448484 -0.156562 2 6 0 -2.991955 0.224529 0.139271 3 6 0 -0.556397 0.173088 -0.509895 4 6 0 0.556430 -0.173147 0.509981 5 6 0 1.879464 0.448495 0.156679 6 6 0 2.991882 -0.224466 -0.139585 7 1 0 -1.899812 -1.539930 -0.132894 8 1 0 -3.918142 -0.282253 0.397189 9 1 0 -3.020237 1.312662 0.130183 10 1 0 -0.232981 -0.175683 -1.501365 11 1 0 -0.665338 1.263451 -0.579647 12 1 0 0.232994 0.175565 1.501464 13 1 0 0.665412 -1.263510 0.579674 14 1 0 1.899871 1.539948 0.133400 15 1 0 3.918049 0.282362 -0.397485 16 1 0 3.020117 -1.312604 -0.130870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333463 0.000000 3 C 1.503887 2.521112 0.000000 4 C 2.540398 3.589793 1.548680 0.000000 5 C 3.877133 4.876596 2.540391 1.503889 0.000000 6 C 4.876514 6.007135 3.589633 2.521110 1.333463 7 H 1.091892 2.092885 2.209372 2.883489 4.280259 8 H 2.119085 1.086818 3.511620 4.477324 5.848426 9 H 2.117839 1.088539 2.789057 3.891584 4.975395 10 H 2.143313 3.234779 1.099660 2.160715 2.757015 11 H 2.140982 2.647518 1.098010 2.178032 2.771705 12 H 2.756978 3.501181 2.160719 1.099658 2.143315 13 H 2.771760 3.972977 2.178025 1.098010 2.140983 14 H 4.280331 5.065601 2.883640 2.209376 1.091892 15 H 5.848353 6.931062 4.477191 3.511619 2.119087 16 H 4.975255 6.211342 3.891323 2.789051 2.117839 6 7 8 9 10 6 C 0.000000 7 H 5.065487 0.000000 8 H 6.931083 2.436472 0.000000 9 H 6.211370 3.076011 1.849671 0.000000 10 H 3.500938 2.551903 4.146840 3.556110 0.000000 11 H 3.972759 3.095555 3.731507 2.460047 1.762840 12 H 3.234892 3.187932 4.319833 3.709031 3.059001 13 H 2.647529 2.676665 4.690963 4.519149 2.514200 14 H 2.092885 4.898382 6.102399 4.925355 3.188244 15 H 1.086818 6.102317 7.896594 7.034186 4.319654 16 H 1.088539 4.925179 7.034196 6.591362 3.708570 11 12 13 14 15 11 H 0.000000 12 H 2.514264 0.000000 13 H 3.082281 1.762843 0.000000 14 H 2.676786 2.551787 3.095549 0.000000 15 H 4.690753 4.146932 3.731516 2.436474 0.000000 16 H 4.518854 3.556292 2.460065 3.076011 1.849671 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 -1.878150 -0.446733 -0.175943 2 6 0 -2.992582 0.209650 0.148593 3 6 0 -0.556907 0.193347 -0.501968 4 6 0 0.556951 -0.193416 0.502096 5 6 0 1.878170 0.446733 0.176104 6 6 0 2.992519 -0.209580 -0.148860 7 1 0 -1.895351 -1.538237 -0.199460 8 1 0 -3.917291 -0.310478 0.384288 9 1 0 -3.024010 1.297074 0.186529 10 1 0 -0.232518 -0.111322 -1.507553 11 1 0 -0.669003 1.285386 -0.524551 12 1 0 0.232542 0.111193 1.507691 13 1 0 0.669087 -1.285452 0.524620 14 1 0 1.895420 1.538227 0.200010 15 1 0 3.917208 0.310593 -0.384536 16 1 0 3.023901 -1.296992 -0.187168 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1233906 1.3385569 1.3191387 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5625607917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611699403 A.U. after 9 cycles Convg = 0.7159D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105012 -0.000178254 0.000111653 2 6 -0.000039769 0.000116701 -0.000075796 3 6 0.000239984 0.000136550 -0.000112667 4 6 -0.000240071 -0.000135755 0.000112522 5 6 0.000105013 0.000177479 -0.000111437 6 6 0.000040320 -0.000116654 0.000077627 7 1 0.000076693 0.000021158 0.000043556 8 1 -0.000023027 -0.000006261 -0.000033456 9 1 -0.000032102 -0.000001814 0.000019756 10 1 -0.000064845 0.000040457 0.000011797 11 1 -0.000004664 -0.000036146 0.000061167 12 1 0.000065399 -0.000040579 -0.000011272 13 1 0.000004385 0.000036076 -0.000061447 14 1 -0.000077254 -0.000021094 -0.000045174 15 1 0.000022998 0.000006280 0.000033451 16 1 0.000031953 0.000001855 -0.000020280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240071 RMS 0.000088411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150015 RMS 0.000047064 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= 1.18D+00 RLast= 5.21D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00230 0.00352 0.00649 0.01694 0.01705 Eigenvalues --- 0.03126 0.03198 0.03199 0.03229 0.04032 Eigenvalues --- 0.04034 0.05367 0.05395 0.09142 0.09329 Eigenvalues --- 0.12838 0.12911 0.15903 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16738 0.21751 0.21944 Eigenvalues --- 0.22000 0.22049 0.27020 0.31464 0.33447 Eigenvalues --- 0.35279 0.35335 0.35426 0.35673 0.36367 Eigenvalues --- 0.36479 0.36648 0.36726 0.36806 0.37476 Eigenvalues --- 0.62911 0.694511000.000001000.000001000.00000 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=-2.95861929D-06. Quartic linear search produced a step of 0.24447. Iteration 1 RMS(Cart)= 0.00508752 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51988 0.00011 -0.00007 0.00014 0.00007 2.51995 R2 2.84194 0.00015 -0.00049 0.00042 -0.00006 2.84187 R3 2.06338 -0.00002 -0.00005 0.00004 -0.00001 2.06337 R4 2.05379 0.00002 -0.00019 0.00013 -0.00006 2.05373 R5 2.05704 0.00000 -0.00013 0.00008 -0.00005 2.05699 R6 2.92658 -0.00004 -0.00068 -0.00024 -0.00091 2.92567 R7 2.07806 -0.00004 0.00020 -0.00007 0.00014 2.07819 R8 2.07494 -0.00004 0.00008 -0.00003 0.00005 2.07499 R9 2.84194 0.00015 -0.00049 0.00042 -0.00007 2.84187 R10 2.07805 -0.00004 0.00021 -0.00007 0.00014 2.07819 R11 2.07494 -0.00004 0.00008 -0.00003 0.00005 2.07499 R12 2.51988 0.00011 -0.00007 0.00014 0.00007 2.51995 R13 2.06338 -0.00002 -0.00005 0.00004 -0.00001 2.06337 R14 2.05379 0.00002 -0.00019 0.00013 -0.00006 2.05373 R15 2.05704 0.00000 -0.00013 0.00008 -0.00005 2.05699 A1 2.18646 0.00000 0.00025 -0.00013 0.00012 2.18658 A2 2.07618 0.00007 -0.00061 0.00049 -0.00012 2.07606 A3 2.02043 -0.00006 0.00036 -0.00033 0.00003 2.02046 A4 2.12738 -0.00002 -0.00016 -0.00017 -0.00033 2.12705 A5 2.12274 0.00005 -0.00009 0.00031 0.00022 2.12296 A6 2.03305 -0.00003 0.00025 -0.00014 0.00011 2.03315 A7 1.96605 -0.00002 0.00081 -0.00040 0.00041 1.96646 A8 1.91717 -0.00002 -0.00015 -0.00034 -0.00048 1.91668 A9 1.91566 0.00000 -0.00014 0.00001 -0.00013 1.91553 A10 1.88758 0.00003 0.00010 0.00025 0.00035 1.88793 A11 1.91255 0.00002 0.00013 0.00017 0.00030 1.91285 A12 1.86174 0.00000 -0.00084 0.00035 -0.00049 1.86125 A13 1.96604 -0.00002 0.00082 -0.00040 0.00042 1.96645 A14 1.88759 0.00002 0.00010 0.00025 0.00034 1.88793 A15 1.91254 0.00002 0.00013 0.00017 0.00030 1.91284 A16 1.91717 -0.00002 -0.00015 -0.00034 -0.00049 1.91668 A17 1.91566 0.00000 -0.00014 0.00001 -0.00013 1.91553 A18 1.86175 0.00000 -0.00084 0.00035 -0.00049 1.86126 A19 2.18645 0.00000 0.00025 -0.00013 0.00012 2.18657 A20 2.02044 -0.00006 0.00036 -0.00033 0.00003 2.02046 A21 2.07618 0.00007 -0.00061 0.00048 -0.00012 2.07606 A22 2.12738 -0.00002 -0.00016 -0.00017 -0.00033 2.12705 A23 2.12274 0.00005 -0.00009 0.00031 0.00022 2.12296 A24 2.03305 -0.00003 0.00025 -0.00014 0.00011 2.03315 D1 -3.13060 -0.00004 -0.00050 -0.00198 -0.00248 -3.13308 D2 0.01613 -0.00002 -0.00078 -0.00090 -0.00168 0.01445 D3 -0.00629 -0.00002 -0.00018 -0.00021 -0.00038 -0.00667 D4 3.14044 0.00000 -0.00046 0.00087 0.00041 3.14086 D5 2.04474 0.00006 0.00367 0.00627 0.00994 2.05468 D6 -2.13313 0.00007 0.00424 0.00608 0.01031 -2.12282 D7 -0.09142 0.00006 0.00305 0.00631 0.00936 -0.08206 D8 -1.08007 0.00004 0.00337 0.00454 0.00790 -1.07216 D9 1.02525 0.00004 0.00393 0.00435 0.00828 1.03353 D10 3.06696 0.00003 0.00275 0.00458 0.00733 3.07428 D11 -3.14154 0.00000 0.00001 -0.00008 -0.00008 3.14157 D12 -1.01934 -0.00002 0.00041 -0.00060 -0.00018 -1.01952 D13 1.00375 0.00001 -0.00046 0.00005 -0.00042 1.00333 D14 1.01946 0.00002 -0.00040 0.00043 0.00003 1.01948 D15 -3.14153 0.00000 0.00001 -0.00009 -0.00008 3.14157 D16 -1.11844 0.00003 -0.00087 0.00056 -0.00031 -1.11876 D17 -1.00362 -0.00001 0.00047 -0.00022 0.00026 -1.00337 D18 1.11857 -0.00003 0.00088 -0.00073 0.00015 1.11872 D19 -3.14152 0.00000 0.00001 -0.00009 -0.00008 3.14158 D20 -2.04435 -0.00007 -0.00374 -0.00635 -0.01008 -2.05443 D21 1.08043 -0.00004 -0.00342 -0.00463 -0.00805 1.07238 D22 2.13352 -0.00007 -0.00430 -0.00615 -0.01046 2.12306 D23 -1.02489 -0.00004 -0.00399 -0.00444 -0.00843 -1.03332 D24 0.09180 -0.00006 -0.00311 -0.00639 -0.00950 0.08230 D25 -3.06661 -0.00003 -0.00280 -0.00467 -0.00747 -3.07408 D26 3.13057 0.00004 0.00052 0.00196 0.00248 3.13305 D27 -0.01618 0.00002 0.00079 0.00091 0.00170 -0.01448 D28 0.00628 0.00002 0.00018 0.00021 0.00039 0.00667 D29 -3.14047 0.00000 0.00046 -0.00084 -0.00039 -3.14086 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.013623 0.001800 NO RMS Displacement 0.005086 0.001200 NO Predicted change in Energy=-4.087027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880047 -0.447325 -0.153090 2 6 0 -2.994408 0.224863 0.137740 3 6 0 -0.557687 0.175046 -0.507485 4 6 0 0.557703 -0.175021 0.507540 5 6 0 1.880067 0.447329 0.153125 6 6 0 2.994348 -0.224881 -0.137962 7 1 0 -1.898856 -1.538715 -0.125967 8 1 0 -3.920355 -0.282883 0.394492 9 1 0 -3.024727 1.312878 0.124812 10 1 0 -0.237582 -0.170117 -1.501369 11 1 0 -0.666642 1.265677 -0.573380 12 1 0 0.237612 0.170157 1.501421 13 1 0 0.666644 -1.265653 0.573441 14 1 0 1.898944 1.538722 0.126190 15 1 0 3.920296 0.282848 -0.394744 16 1 0 3.024597 -1.312900 -0.125226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333499 0.000000 3 C 1.503854 2.521192 0.000000 4 C 2.540316 3.593627 1.548198 0.000000 5 C 3.877194 4.879574 2.540313 1.503854 0.000000 6 C 4.879491 6.011945 3.593528 2.521190 1.333499 7 H 1.091889 2.092841 2.209358 2.880221 4.278145 8 H 2.118902 1.086786 3.511523 4.480783 5.851185 9 H 2.117979 1.088514 2.789399 3.897965 4.980661 10 H 2.142986 3.231528 1.099732 2.160605 2.757359 11 H 2.140881 2.647165 1.098039 2.177847 2.771864 12 H 2.757385 3.508358 2.160608 1.099731 2.142985 13 H 2.771848 3.976780 2.177843 1.098039 2.140881 14 H 4.278218 5.066681 2.880311 2.209360 1.091888 15 H 5.851113 6.935419 4.480699 3.511522 2.118902 16 H 4.980514 6.217901 3.897802 2.789395 2.117979 6 7 8 9 10 6 C 0.000000 7 H 5.066532 0.000000 8 H 6.935416 2.436073 0.000000 9 H 6.217959 3.076045 1.849683 0.000000 10 H 3.508169 2.554333 4.143648 3.551325 0.000000 11 H 3.976707 3.095665 3.731147 2.459728 1.762599 12 H 3.231598 3.183258 4.326573 3.720715 3.059141 13 H 2.647170 2.673111 4.694510 4.525076 2.514490 14 H 2.092841 4.894638 6.103644 4.928848 3.183366 15 H 1.086786 6.103512 7.900554 7.040187 4.326401 16 H 1.088514 4.928628 7.040127 6.599359 3.720422 11 12 13 14 15 11 H 0.000000 12 H 2.514486 0.000000 13 H 3.082285 1.762602 0.000000 14 H 2.673235 2.554261 3.095661 0.000000 15 H 4.694450 4.143706 3.731151 2.436074 0.000000 16 H 4.524947 3.551439 2.459737 3.076045 1.849683 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 1.878560 0.444510 -0.177521 2 6 0 2.995126 -0.207145 0.149353 3 6 0 0.558269 -0.200613 -0.497249 4 6 0 -0.558294 0.200597 0.497353 5 6 0 -1.878589 -0.444506 0.177604 6 6 0 -2.995075 0.207157 -0.149526 7 1 0 1.893767 1.535811 -0.209946 8 1 0 3.919386 0.316893 0.377894 9 1 0 3.029035 -1.294140 0.195760 10 1 0 0.237051 0.088790 -1.508423 11 1 0 0.670824 -1.292849 -0.503599 12 1 0 -0.237090 -0.088822 1.508527 13 1 0 -0.670835 1.292835 0.503710 14 1 0 -1.893864 -1.535800 0.210218 15 1 0 -3.919336 -0.316866 -0.378099 16 1 0 -3.028914 1.294147 -0.196126 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1874105 1.3371216 1.3173043 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5396363581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.611705306 A.U. after 12 cycles Convg = 0.3033D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191706 -0.000131180 0.000053102 2 6 0.000010067 0.000057167 -0.000093917 3 6 0.000165912 0.000171851 -0.000202793 4 6 -0.000165686 -0.000171299 0.000203183 5 6 0.000191477 0.000131160 -0.000053835 6 6 -0.000009802 -0.000057151 0.000094496 7 1 0.000084452 0.000014129 0.000035412 8 1 -0.000041759 0.000002030 0.000014429 9 1 -0.000022750 0.000008052 0.000024567 10 1 -0.000041975 0.000011894 0.000036668 11 1 -0.000007577 -0.000043126 0.000069478 12 1 0.000041827 -0.000012604 -0.000036256 13 1 0.000007527 0.000043109 -0.000069859 14 1 -0.000084548 -0.000014009 -0.000036002 15 1 0.000041799 -0.000002008 -0.000014158 16 1 0.000022741 -0.000008015 -0.000024516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203183 RMS 0.000088718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000177127 RMS 0.000044819 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= 1.44D+00 RLast= 3.15D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00229 0.00230 0.00649 0.01704 0.01764 Eigenvalues --- 0.03138 0.03198 0.03199 0.03337 0.04028 Eigenvalues --- 0.04033 0.05393 0.05488 0.09155 0.09335 Eigenvalues --- 0.12841 0.12913 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16016 0.16587 0.21856 0.21943 Eigenvalues --- 0.22000 0.22115 0.27544 0.31464 0.33303 Eigenvalues --- 0.35182 0.35335 0.35426 0.35514 0.36367 Eigenvalues --- 0.36421 0.36648 0.36710 0.36806 0.38039 Eigenvalues --- 0.62911 0.687411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.89529851D-07. Quartic linear search produced a step of 0.29346. Iteration 1 RMS(Cart)= 0.00212585 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51995 0.00007 0.00002 0.00001 0.00003 2.51998 R2 2.84187 0.00018 -0.00002 0.00048 0.00046 2.84233 R3 2.06337 -0.00001 0.00000 -0.00004 -0.00005 2.06332 R4 2.05373 0.00004 -0.00002 0.00008 0.00006 2.05379 R5 2.05699 0.00001 -0.00001 0.00000 -0.00002 2.05698 R6 2.92567 0.00008 -0.00027 0.00028 0.00001 2.92568 R7 2.07819 -0.00005 0.00004 -0.00013 -0.00009 2.07811 R8 2.07499 -0.00005 0.00002 -0.00013 -0.00011 2.07488 R9 2.84187 0.00018 -0.00002 0.00048 0.00046 2.84233 R10 2.07819 -0.00005 0.00004 -0.00013 -0.00009 2.07810 R11 2.07499 -0.00005 0.00002 -0.00013 -0.00011 2.07488 R12 2.51995 0.00007 0.00002 0.00001 0.00003 2.51998 R13 2.06337 -0.00001 0.00000 -0.00004 -0.00005 2.06332 R14 2.05373 0.00004 -0.00002 0.00008 0.00006 2.05379 R15 2.05699 0.00001 -0.00001 0.00000 -0.00002 2.05698 A1 2.18658 0.00000 0.00003 -0.00002 0.00001 2.18659 A2 2.07606 0.00007 -0.00004 0.00040 0.00036 2.07642 A3 2.02046 -0.00007 0.00001 -0.00038 -0.00037 2.02009 A4 2.12705 0.00001 -0.00010 0.00009 -0.00001 2.12705 A5 2.12296 0.00002 0.00006 0.00009 0.00016 2.12312 A6 2.03315 -0.00003 0.00003 -0.00018 -0.00015 2.03301 A7 1.96646 -0.00002 0.00012 -0.00014 -0.00002 1.96644 A8 1.91668 -0.00001 -0.00014 -0.00016 -0.00030 1.91639 A9 1.91553 -0.00001 -0.00004 -0.00011 -0.00015 1.91538 A10 1.88793 0.00001 0.00010 0.00006 0.00016 1.88809 A11 1.91285 0.00001 0.00009 0.00001 0.00010 1.91295 A12 1.86125 0.00002 -0.00014 0.00037 0.00023 1.86148 A13 1.96645 -0.00002 0.00012 -0.00014 -0.00002 1.96644 A14 1.88793 0.00001 0.00010 0.00005 0.00016 1.88809 A15 1.91284 0.00001 0.00009 0.00002 0.00010 1.91294 A16 1.91668 -0.00001 -0.00014 -0.00015 -0.00030 1.91639 A17 1.91553 -0.00001 -0.00004 -0.00011 -0.00015 1.91538 A18 1.86126 0.00002 -0.00014 0.00037 0.00022 1.86148 A19 2.18657 0.00000 0.00004 -0.00002 0.00001 2.18659 A20 2.02046 -0.00007 0.00001 -0.00038 -0.00037 2.02009 A21 2.07606 0.00007 -0.00004 0.00040 0.00036 2.07642 A22 2.12705 0.00001 -0.00010 0.00009 -0.00001 2.12705 A23 2.12296 0.00002 0.00006 0.00009 0.00016 2.12312 A24 2.03315 -0.00003 0.00003 -0.00018 -0.00015 2.03301 D1 -3.13308 0.00001 -0.00073 0.00087 0.00014 -3.13294 D2 0.01445 -0.00001 -0.00049 -0.00010 -0.00060 0.01385 D3 -0.00667 0.00001 -0.00011 0.00010 -0.00002 -0.00669 D4 3.14086 -0.00002 0.00012 -0.00088 -0.00076 3.14010 D5 2.05468 0.00003 0.00292 0.00096 0.00388 2.05855 D6 -2.12282 0.00003 0.00303 0.00083 0.00386 -2.11896 D7 -0.08206 0.00004 0.00275 0.00112 0.00387 -0.07819 D8 -1.07216 0.00004 0.00232 0.00171 0.00403 -1.06814 D9 1.03353 0.00003 0.00243 0.00158 0.00401 1.03754 D10 3.07428 0.00004 0.00215 0.00187 0.00402 3.07830 D11 3.14157 0.00000 -0.00002 0.00014 0.00011 -3.14150 D12 -1.01952 -0.00002 -0.00005 -0.00011 -0.00016 -1.01969 D13 1.00333 0.00001 -0.00012 0.00037 0.00024 1.00358 D14 1.01948 0.00002 0.00001 0.00038 0.00039 1.01987 D15 3.14157 0.00000 -0.00002 0.00014 0.00011 -3.14150 D16 -1.11876 0.00003 -0.00009 0.00061 0.00052 -1.11824 D17 -1.00337 -0.00001 0.00008 -0.00010 -0.00002 -1.00339 D18 1.11872 -0.00003 0.00004 -0.00034 -0.00030 1.11842 D19 3.14158 0.00000 -0.00002 0.00013 0.00011 -3.14150 D20 -2.05443 -0.00003 -0.00296 -0.00099 -0.00395 -2.05838 D21 1.07238 -0.00004 -0.00236 -0.00172 -0.00408 1.06830 D22 2.12306 -0.00003 -0.00307 -0.00086 -0.00393 2.11913 D23 -1.03332 -0.00003 -0.00247 -0.00159 -0.00406 -1.03738 D24 0.08230 -0.00004 -0.00279 -0.00115 -0.00394 0.07836 D25 -3.07408 -0.00004 -0.00219 -0.00188 -0.00407 -3.07815 D26 3.13305 -0.00001 0.00073 -0.00085 -0.00012 3.13293 D27 -0.01448 0.00001 0.00050 0.00011 0.00061 -0.01387 D28 0.00667 -0.00001 0.00011 -0.00010 0.00002 0.00669 D29 -3.14086 0.00002 -0.00011 0.00086 0.00075 -3.14011 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.005764 0.001800 NO RMS Displacement 0.002126 0.001200 NO Predicted change in Energy=-1.580996D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880491 -0.446843 -0.152044 2 6 0 -2.995544 0.225079 0.136823 3 6 0 -0.558120 0.175921 -0.506733 4 6 0 0.558129 -0.176015 0.506711 5 6 0 1.880468 0.446855 0.152088 6 6 0 2.995519 -0.224983 -0.136983 7 1 0 -1.898114 -1.538175 -0.122917 8 1 0 -3.921291 -0.282887 0.394003 9 1 0 -3.026653 1.313045 0.122484 10 1 0 -0.239289 -0.167900 -1.501441 11 1 0 -0.667067 1.266605 -0.570750 12 1 0 0.239257 0.167719 1.501435 13 1 0 0.667140 -1.266697 0.570653 14 1 0 1.898067 1.538194 0.123188 15 1 0 3.921240 0.283056 -0.394114 16 1 0 3.026654 -1.312951 -0.122864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333516 0.000000 3 C 1.504096 2.521432 0.000000 4 C 2.540505 3.595313 1.548205 0.000000 5 C 3.877628 4.881077 2.540504 1.504096 0.000000 6 C 4.881078 6.014180 3.595245 2.521430 1.333516 7 H 1.091864 2.093056 2.209305 2.878375 4.277109 8 H 2.118942 1.086821 3.511802 4.482112 5.852475 9 H 2.118079 1.088506 2.789735 3.900716 4.983071 10 H 2.142948 3.230369 1.099686 2.160698 2.757799 11 H 2.140938 2.647119 1.097980 2.177884 2.772079 12 H 2.757718 3.511323 2.160698 1.099686 2.142948 13 H 2.772160 3.978549 2.177882 1.097980 2.140939 14 H 4.277104 5.066742 2.878444 2.209306 1.091863 15 H 5.852472 6.937374 4.482056 3.511802 2.118942 16 H 4.983078 6.220919 3.900602 2.789732 2.118079 6 7 8 9 10 6 C 0.000000 7 H 5.066786 0.000000 8 H 6.937403 2.436432 0.000000 9 H 6.220885 3.076245 1.849621 0.000000 10 H 3.511266 2.555325 4.142834 3.549610 0.000000 11 H 3.978383 3.095614 3.731172 2.459751 1.762664 12 H 3.230419 3.180716 4.328928 3.725513 3.059234 13 H 2.647124 2.671192 4.696040 4.527696 2.514466 14 H 2.093056 4.892403 6.103655 4.929863 3.180954 15 H 1.086821 6.103713 7.902324 7.042796 4.328919 16 H 1.088506 4.929916 7.042878 6.602922 3.725319 11 12 13 14 15 11 H 0.000000 12 H 2.514543 0.000000 13 H 3.082293 1.762666 0.000000 14 H 2.671184 2.555272 3.095613 0.000000 15 H 4.695864 4.142874 3.731176 2.436433 0.000000 16 H 4.527504 3.549692 2.459758 3.076244 1.849621 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 -1.878931 -0.443608 -0.178416 2 6 0 -2.996290 0.206144 0.149603 3 6 0 -0.558772 0.203667 -0.495465 4 6 0 0.558793 -0.203766 0.495487 5 6 0 1.878921 0.443610 0.178511 6 6 0 2.996278 -0.206046 -0.149707 7 1 0 -1.892750 -1.534805 -0.213959 8 1 0 -3.920238 -0.319379 0.376154 9 1 0 -3.031191 1.292936 0.199702 10 1 0 -0.238840 -0.079545 -1.508750 11 1 0 -0.671524 1.295841 -0.494805 12 1 0 0.238822 0.079357 1.508783 13 1 0 0.671610 -1.295934 0.494752 14 1 0 1.892715 1.534800 0.214280 15 1 0 3.920199 0.319547 -0.376205 16 1 0 3.031204 -1.292826 -0.200026 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2095752 1.3363956 1.3164304 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5189907505 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.611707435 A.U. after 12 cycles Convg = 0.3744D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067104 -0.000039947 0.000056829 2 6 0.000012859 0.000009431 -0.000042929 3 6 0.000054828 0.000078446 -0.000107484 4 6 -0.000055009 -0.000078097 0.000107915 5 6 0.000067158 0.000039205 -0.000057326 6 6 -0.000012554 -0.000009474 0.000043598 7 1 0.000037383 -0.000000421 0.000014039 8 1 -0.000024871 0.000003734 -0.000005498 9 1 -0.000010201 0.000010694 0.000000854 10 1 -0.000011392 0.000015463 0.000008155 11 1 0.000000126 -0.000011145 0.000044322 12 1 0.000011935 -0.000015027 -0.000008027 13 1 -0.000000459 0.000011204 -0.000044270 14 1 -0.000037765 0.000000330 -0.000014686 15 1 0.000024903 -0.000003723 0.000005578 16 1 0.000010164 -0.000010673 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107915 RMS 0.000039379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064289 RMS 0.000020009 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.35D+00 RLast= 1.39D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00229 0.00231 0.00649 0.01705 0.01795 Eigenvalues --- 0.03145 0.03198 0.03199 0.03421 0.04029 Eigenvalues --- 0.04035 0.04960 0.05393 0.09202 0.09335 Eigenvalues --- 0.12841 0.12951 0.14713 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16091 0.21672 0.21944 Eigenvalues --- 0.22000 0.22064 0.27258 0.30158 0.31464 Eigenvalues --- 0.35061 0.35335 0.35426 0.35428 0.36367 Eigenvalues --- 0.36420 0.36648 0.36705 0.36806 0.37938 Eigenvalues --- 0.62911 0.679671000.000001000.000001000.00000 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=-1.12261417D-07. Quartic linear search produced a step of 0.30034. Iteration 1 RMS(Cart)= 0.00077091 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51998 0.00002 0.00001 0.00000 0.00001 2.52000 R2 2.84233 0.00006 0.00014 0.00013 0.00027 2.84260 R3 2.06332 0.00000 -0.00001 0.00001 -0.00001 2.06332 R4 2.05379 0.00002 0.00002 0.00004 0.00006 2.05385 R5 2.05698 0.00001 0.00000 0.00002 0.00002 2.05700 R6 2.92568 0.00003 0.00000 0.00008 0.00009 2.92577 R7 2.07811 -0.00002 -0.00003 -0.00003 -0.00006 2.07805 R8 2.07488 -0.00002 -0.00003 -0.00003 -0.00007 2.07482 R9 2.84233 0.00006 0.00014 0.00013 0.00027 2.84260 R10 2.07810 -0.00002 -0.00003 -0.00003 -0.00006 2.07805 R11 2.07488 -0.00002 -0.00003 -0.00003 -0.00007 2.07482 R12 2.51998 0.00002 0.00001 0.00001 0.00001 2.52000 R13 2.06332 0.00000 -0.00001 0.00001 -0.00001 2.06332 R14 2.05379 0.00002 0.00002 0.00004 0.00006 2.05385 R15 2.05698 0.00001 0.00000 0.00002 0.00002 2.05700 A1 2.18659 0.00000 0.00000 -0.00003 -0.00002 2.18656 A2 2.07642 0.00003 0.00011 0.00017 0.00027 2.07669 A3 2.02009 -0.00003 -0.00011 -0.00013 -0.00024 2.01984 A4 2.12705 0.00001 0.00000 0.00009 0.00008 2.12713 A5 2.12312 0.00000 0.00005 -0.00001 0.00004 2.12316 A6 2.03301 -0.00002 -0.00004 -0.00008 -0.00013 2.03288 A7 1.96644 -0.00002 -0.00001 -0.00017 -0.00018 1.96626 A8 1.91639 0.00001 -0.00009 0.00010 0.00001 1.91640 A9 1.91538 0.00000 -0.00005 -0.00001 -0.00006 1.91532 A10 1.88809 0.00000 0.00005 -0.00003 0.00002 1.88810 A11 1.91295 0.00001 0.00003 -0.00001 0.00002 1.91297 A12 1.86148 0.00001 0.00007 0.00015 0.00022 1.86170 A13 1.96644 -0.00002 -0.00001 -0.00017 -0.00018 1.96626 A14 1.88809 0.00000 0.00005 -0.00003 0.00002 1.88811 A15 1.91294 0.00001 0.00003 -0.00001 0.00002 1.91296 A16 1.91639 0.00001 -0.00009 0.00010 0.00001 1.91640 A17 1.91538 0.00000 -0.00005 -0.00002 -0.00006 1.91532 A18 1.86148 0.00001 0.00007 0.00015 0.00022 1.86170 A19 2.18659 0.00000 0.00000 -0.00002 -0.00002 2.18656 A20 2.02009 -0.00003 -0.00011 -0.00013 -0.00025 2.01984 A21 2.07642 0.00003 0.00011 0.00017 0.00028 2.07669 A22 2.12705 0.00001 0.00000 0.00009 0.00008 2.12713 A23 2.12312 0.00000 0.00005 -0.00001 0.00004 2.12316 A24 2.03301 -0.00002 -0.00004 -0.00008 -0.00013 2.03288 D1 -3.13294 -0.00001 0.00004 -0.00055 -0.00051 -3.13345 D2 0.01385 0.00000 -0.00018 -0.00003 -0.00021 0.01364 D3 -0.00669 0.00000 -0.00001 0.00009 0.00009 -0.00660 D4 3.14010 0.00001 -0.00023 0.00062 0.00039 3.14049 D5 2.05855 0.00003 0.00116 0.00029 0.00146 2.06001 D6 -2.11896 0.00002 0.00116 0.00021 0.00137 -2.11759 D7 -0.07819 0.00004 0.00116 0.00044 0.00160 -0.07659 D8 -1.06814 0.00002 0.00121 -0.00034 0.00087 -1.06727 D9 1.03754 0.00001 0.00120 -0.00043 0.00078 1.03831 D10 3.07830 0.00003 0.00121 -0.00019 0.00101 3.07932 D11 -3.14150 0.00000 0.00003 -0.00041 -0.00038 3.14131 D12 -1.01969 0.00000 -0.00005 -0.00042 -0.00047 -1.02015 D13 1.00358 0.00001 0.00007 -0.00026 -0.00018 1.00339 D14 1.01987 0.00000 0.00012 -0.00041 -0.00029 1.01958 D15 -3.14150 0.00000 0.00003 -0.00041 -0.00038 3.14131 D16 -1.11824 0.00001 0.00016 -0.00025 -0.00010 -1.11833 D17 -1.00339 -0.00001 -0.00001 -0.00056 -0.00057 -1.00396 D18 1.11842 -0.00001 -0.00009 -0.00056 -0.00065 1.11777 D19 -3.14150 0.00000 0.00003 -0.00041 -0.00037 3.14131 D20 -2.05838 -0.00003 -0.00119 -0.00028 -0.00147 -2.05985 D21 1.06830 -0.00002 -0.00123 0.00034 -0.00088 1.06742 D22 2.11913 -0.00002 -0.00118 -0.00020 -0.00138 2.11775 D23 -1.03738 -0.00001 -0.00122 0.00043 -0.00079 -1.03817 D24 0.07836 -0.00004 -0.00118 -0.00043 -0.00161 0.07674 D25 -3.07815 -0.00003 -0.00122 0.00019 -0.00103 -3.07918 D26 3.13293 0.00001 -0.00004 0.00055 0.00051 3.13344 D27 -0.01387 0.00000 0.00018 0.00003 0.00022 -0.01365 D28 0.00669 0.00000 0.00001 -0.00009 -0.00008 0.00660 D29 -3.14011 -0.00001 0.00022 -0.00061 -0.00038 -3.14049 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002201 0.001800 NO RMS Displacement 0.000771 0.001200 YES Predicted change in Energy=-4.045139D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880564 -0.446724 -0.151525 2 6 0 -2.995963 0.224933 0.136657 3 6 0 -0.558274 0.176441 -0.506419 4 6 0 0.558276 -0.176141 0.506540 5 6 0 1.880656 0.446706 0.151428 6 6 0 2.995866 -0.225219 -0.136861 7 1 0 -1.897595 -1.538059 -0.122275 8 1 0 -3.921736 -0.283185 0.393568 9 1 0 -3.027519 1.312889 0.121754 10 1 0 -0.239768 -0.166818 -1.501391 11 1 0 -0.667385 1.267124 -0.569586 12 1 0 0.239901 0.167378 1.501464 13 1 0 0.667189 -1.266831 0.569916 14 1 0 1.897923 1.538034 0.122092 15 1 0 3.921715 0.282675 -0.393944 16 1 0 3.027185 -1.313180 -0.121879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333524 0.000000 3 C 1.504239 2.521552 0.000000 4 C 2.540512 3.595871 1.548252 0.000000 5 C 3.877728 4.881682 2.540509 1.504239 0.000000 6 C 4.881481 6.014937 3.595806 2.521552 1.333524 7 H 1.091860 2.093226 2.209266 2.877765 4.276609 8 H 2.119022 1.086850 3.511995 4.482714 5.853130 9 H 2.118118 1.088515 2.789854 3.901691 4.984109 10 H 2.143058 3.230059 1.099655 2.160728 2.757611 11 H 2.140993 2.647115 1.097945 2.177912 2.772266 12 H 2.757873 3.512382 2.160731 1.099655 2.143059 13 H 2.772021 3.978914 2.177910 1.097945 2.140991 14 H 4.276809 5.067008 2.877823 2.209265 1.091859 15 H 5.852968 6.938238 4.482660 3.511995 2.119023 16 H 4.983736 6.221812 3.901584 2.789853 2.118118 6 7 8 9 10 6 C 0.000000 7 H 5.066530 0.000000 8 H 6.938151 2.436791 0.000000 9 H 6.222044 3.076391 1.849583 0.000000 10 H 3.512076 2.555514 4.142620 3.549040 0.000000 11 H 3.979164 3.095570 3.731210 2.459732 1.762755 12 H 3.230107 3.180241 4.330088 3.727174 3.059233 13 H 2.647117 2.670358 4.696477 4.528430 2.514541 14 H 2.093227 4.891628 6.104013 4.930585 3.179927 15 H 1.086850 6.103544 7.903171 7.044086 4.329714 16 H 1.088515 4.929912 7.043727 6.604168 3.726953 11 12 13 14 15 11 H 0.000000 12 H 2.514329 0.000000 13 H 3.082285 1.762757 0.000000 14 H 2.670695 2.555465 3.095565 0.000000 15 H 4.696789 4.142659 3.731211 2.436792 0.000000 16 H 4.528604 3.549119 2.459737 3.076391 1.849583 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 1.878977 0.443347 -0.178643 2 6 0 2.996729 -0.205592 0.149676 3 6 0 0.558930 -0.204921 -0.494807 4 6 0 -0.558935 0.204633 0.495005 5 6 0 -1.879074 -0.443332 0.178605 6 6 0 -2.996639 0.205869 -0.149839 7 1 0 1.892138 1.534495 -0.215796 8 1 0 3.920677 0.320481 0.375089 9 1 0 3.032143 -1.292323 0.200936 10 1 0 0.239280 0.076085 -1.508760 11 1 0 0.671911 -1.297033 -0.491566 12 1 0 -0.239416 -0.076637 1.508926 13 1 0 -0.671719 1.296765 0.491973 14 1 0 -1.892470 -1.534479 0.215671 15 1 0 -3.920663 -0.319991 -0.375436 16 1 0 -3.031815 1.292611 -0.201020 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2167206 1.3361508 1.3161314 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5103040531 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.611707997 A.U. after 12 cycles Convg = 0.8527D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008514 0.000004367 -0.000011719 2 6 -0.000003380 -0.000006439 -0.000046690 3 6 -0.000002448 0.000015841 -0.000002767 4 6 0.000002957 -0.000015530 0.000002279 5 6 0.000008052 -0.000001963 0.000013180 6 6 0.000003176 0.000006562 0.000047443 7 1 0.000012796 -0.000000206 0.000032111 8 1 -0.000001432 0.000002663 -0.000001368 9 1 0.000001856 0.000004095 0.000006803 10 1 -0.000013495 0.000016288 -0.000008524 11 1 0.000005970 0.000005794 0.000026437 12 1 0.000012458 -0.000018975 0.000008891 13 1 -0.000005201 -0.000006094 -0.000027949 14 1 -0.000012292 0.000000424 -0.000032689 15 1 0.000001333 -0.000002645 0.000001096 16 1 -0.000001836 -0.000004182 -0.000006534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047443 RMS 0.000015015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024089 RMS 0.000009702 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= 1.39D+00 RLast= 4.60D-03 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00221 0.00231 0.00649 0.01705 0.01886 Eigenvalues --- 0.03134 0.03199 0.03199 0.03583 0.04030 Eigenvalues --- 0.04057 0.04808 0.05393 0.09171 0.09333 Eigenvalues --- 0.12840 0.12967 0.14242 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16134 0.21622 0.21945 Eigenvalues --- 0.22001 0.22087 0.27358 0.30622 0.31465 Eigenvalues --- 0.35111 0.35335 0.35426 0.35466 0.36367 Eigenvalues --- 0.36441 0.36648 0.36730 0.36806 0.37729 Eigenvalues --- 0.62911 0.687441000.000001000.000001000.00000 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=-4.30927097D-07. Quartic linear search produced a step of 0.21344. Iteration 1 RMS(Cart)= 0.00235983 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52000 -0.00001 0.00000 -0.00002 -0.00002 2.51998 R2 2.84260 0.00000 0.00006 -0.00004 0.00002 2.84262 R3 2.06332 0.00000 0.00000 0.00001 0.00001 2.06333 R4 2.05385 0.00000 0.00001 -0.00001 0.00000 2.05385 R5 2.05700 0.00000 0.00000 0.00000 0.00001 2.05700 R6 2.92577 0.00001 0.00002 -0.00016 -0.00014 2.92563 R7 2.07805 0.00000 -0.00001 0.00004 0.00003 2.07807 R8 2.07482 0.00000 -0.00001 0.00003 0.00001 2.07483 R9 2.84260 0.00000 0.00006 -0.00004 0.00002 2.84262 R10 2.07805 0.00000 -0.00001 0.00004 0.00003 2.07807 R11 2.07482 0.00000 -0.00001 0.00003 0.00001 2.07483 R12 2.52000 -0.00001 0.00000 -0.00002 -0.00002 2.51998 R13 2.06332 0.00000 0.00000 0.00001 0.00001 2.06333 R14 2.05385 0.00000 0.00001 -0.00001 0.00000 2.05385 R15 2.05700 0.00000 0.00000 0.00000 0.00001 2.05700 A1 2.18656 0.00000 0.00000 0.00001 0.00001 2.18657 A2 2.07669 0.00000 0.00006 -0.00002 0.00004 2.07673 A3 2.01984 0.00000 -0.00005 0.00000 -0.00005 2.01979 A4 2.12713 0.00000 0.00002 -0.00002 0.00000 2.12713 A5 2.12316 0.00000 0.00001 0.00000 0.00001 2.12317 A6 2.03288 0.00000 -0.00003 0.00002 -0.00001 2.03287 A7 1.96626 0.00000 -0.00004 0.00012 0.00009 1.96635 A8 1.91640 0.00000 0.00000 -0.00016 -0.00016 1.91624 A9 1.91532 0.00000 -0.00001 -0.00002 -0.00003 1.91529 A10 1.88810 0.00000 0.00000 0.00008 0.00009 1.88819 A11 1.91297 0.00000 0.00000 0.00006 0.00007 1.91303 A12 1.86170 0.00000 0.00005 -0.00011 -0.00006 1.86164 A13 1.96626 0.00000 -0.00004 0.00013 0.00010 1.96635 A14 1.88811 0.00000 0.00000 0.00007 0.00008 1.88818 A15 1.91296 0.00000 0.00000 0.00007 0.00007 1.91303 A16 1.91640 0.00000 0.00000 -0.00017 -0.00016 1.91623 A17 1.91532 0.00000 -0.00001 0.00000 -0.00001 1.91530 A18 1.86170 0.00000 0.00005 -0.00012 -0.00007 1.86163 A19 2.18656 0.00000 0.00000 0.00001 0.00000 2.18657 A20 2.01984 0.00000 -0.00005 0.00001 -0.00004 2.01980 A21 2.07669 0.00000 0.00006 -0.00002 0.00004 2.07673 A22 2.12713 0.00000 0.00002 -0.00002 0.00000 2.12713 A23 2.12316 0.00000 0.00001 0.00000 0.00001 2.12317 A24 2.03288 0.00000 -0.00003 0.00002 -0.00001 2.03287 D1 -3.13345 0.00001 -0.00011 0.00024 0.00013 -3.13332 D2 0.01364 0.00000 -0.00004 -0.00022 -0.00026 0.01338 D3 -0.00660 0.00000 0.00002 -0.00020 -0.00018 -0.00678 D4 3.14049 -0.00001 0.00008 -0.00066 -0.00058 3.13992 D5 2.06001 0.00002 0.00031 0.00282 0.00313 2.06314 D6 -2.11759 0.00002 0.00029 0.00290 0.00319 -2.11440 D7 -0.07659 0.00002 0.00034 0.00267 0.00301 -0.07358 D8 -1.06727 0.00002 0.00019 0.00325 0.00344 -1.06383 D9 1.03831 0.00002 0.00017 0.00333 0.00350 1.04181 D10 3.07932 0.00002 0.00022 0.00310 0.00331 3.08263 D11 3.14131 0.00000 -0.00008 0.00241 0.00233 -3.13955 D12 -1.02015 0.00000 -0.00010 0.00233 0.00223 -1.01792 D13 1.00339 0.00000 -0.00004 0.00227 0.00223 1.00562 D14 1.01958 0.00000 -0.00006 0.00247 0.00241 1.02200 D15 3.14131 0.00000 -0.00008 0.00240 0.00232 -3.13956 D16 -1.11833 0.00000 -0.00002 0.00234 0.00232 -1.11602 D17 -1.00396 0.00000 -0.00012 0.00252 0.00240 -1.00156 D18 1.11777 0.00000 -0.00014 0.00245 0.00231 1.12008 D19 3.14131 0.00000 -0.00008 0.00238 0.00230 -3.13957 D20 -2.05985 -0.00002 -0.00031 -0.00292 -0.00323 -2.06308 D21 1.06742 -0.00002 -0.00019 -0.00334 -0.00353 1.06389 D22 2.11775 -0.00002 -0.00029 -0.00298 -0.00327 2.11448 D23 -1.03817 -0.00002 -0.00017 -0.00341 -0.00358 -1.04175 D24 0.07674 -0.00002 -0.00034 -0.00274 -0.00308 0.07366 D25 -3.07918 -0.00002 -0.00022 -0.00317 -0.00339 -3.08256 D26 3.13344 -0.00001 0.00011 -0.00025 -0.00014 3.13330 D27 -0.01365 0.00000 0.00005 0.00021 0.00025 -0.01340 D28 0.00660 0.00000 -0.00002 0.00019 0.00017 0.00677 D29 -3.14049 0.00001 -0.00008 0.00065 0.00057 -3.13993 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008198 0.001800 NO RMS Displacement 0.002359 0.001200 NO Predicted change in Energy=-6.826772D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881120 -0.446230 -0.150294 2 6 0 -2.996502 0.226199 0.136107 3 6 0 -0.558630 0.175974 -0.506165 4 6 0 0.558662 -0.178095 0.505341 5 6 0 1.880491 0.446393 0.151014 6 6 0 2.996879 -0.224133 -0.135920 7 1 0 -1.898190 -1.537496 -0.118399 8 1 0 -3.922388 -0.281232 0.393975 9 1 0 -3.027855 1.314132 0.119068 10 1 0 -0.241603 -0.167044 -1.501708 11 1 0 -0.666898 1.266783 -0.568708 12 1 0 0.240709 0.163040 1.501235 13 1 0 0.668344 -1.268851 0.566340 14 1 0 1.896143 1.537729 0.120787 15 1 0 3.922208 0.284905 -0.392620 16 1 0 3.029656 -1.312049 -0.120515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333515 0.000000 3 C 1.504248 2.521558 0.000000 4 C 2.540530 3.597079 1.548177 0.000000 5 C 3.877793 4.881983 2.540536 1.504248 0.000000 6 C 4.883074 6.016429 3.597057 2.521555 1.333514 7 H 1.091866 2.093247 2.209245 2.876308 4.276310 8 H 2.119016 1.086852 3.512002 4.483621 5.853364 9 H 2.118120 1.088519 2.789873 3.903723 4.984561 10 H 2.142961 3.229016 1.099669 2.160739 2.758818 11 H 2.140985 2.647004 1.097952 2.177901 2.771323 12 H 2.756976 3.513843 2.160732 1.099669 2.142958 13 H 2.773092 3.981378 2.177901 1.097952 2.140994 14 H 4.275195 5.065404 2.876345 2.209251 1.091866 15 H 5.854221 6.939132 4.483601 3.512000 2.119016 16 H 4.986608 6.224680 3.903683 2.789867 2.118119 6 7 8 9 10 6 C 0.000000 7 H 5.068228 0.000000 8 H 6.939763 2.436823 0.000000 9 H 6.223239 3.076413 1.849581 0.000000 10 H 3.515168 2.556553 4.141839 3.547393 0.000000 11 H 3.979121 3.095616 3.731129 2.459552 1.762732 12 H 3.229033 3.176464 4.330679 3.730805 3.059288 13 H 2.647014 2.669857 4.698928 4.531417 2.513723 14 H 2.093245 4.889906 6.102340 4.929073 3.179418 15 H 1.086852 6.105193 7.904236 7.044467 4.332627 16 H 1.088519 4.933001 7.046858 6.606638 3.730934 11 12 13 14 15 11 H 0.000000 12 H 2.515286 0.000000 13 H 3.082312 1.762728 0.000000 14 H 2.667958 2.556534 3.095625 0.000000 15 H 4.696274 4.141856 3.731138 2.436820 0.000000 16 H 4.529433 3.547420 2.459559 3.076412 1.849582 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 1.879456 -0.442517 0.179047 2 6 0 2.997271 0.205866 -0.150119 3 6 0 0.559314 0.206269 0.493787 4 6 0 -0.559405 -0.208357 -0.492827 5 6 0 -1.878878 0.442607 -0.179776 6 6 0 -2.997694 -0.203840 0.149798 7 1 0 1.892501 -1.533617 0.217797 8 1 0 3.921249 -0.320588 -0.374528 9 1 0 3.032635 1.292501 -0.203473 10 1 0 0.241152 -0.070475 1.509394 11 1 0 0.671608 1.298432 0.485664 12 1 0 -0.240324 0.066482 -1.508663 13 1 0 -0.673113 -1.300362 -0.483168 14 1 0 -1.890506 1.533663 -0.220195 15 1 0 -3.921108 0.324141 0.372937 16 1 0 -3.034481 -1.290346 0.204781 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2360254 1.3357146 1.3155637 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5027798462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.611709035 A.U. after 13 cycles Convg = 0.1928D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014381 -0.000001533 0.000023260 2 6 -0.000006185 -0.000002479 -0.000020494 3 6 -0.000015100 0.000007470 -0.000024923 4 6 0.000012282 -0.000007804 0.000030479 5 6 -0.000011938 -0.000014469 -0.000035876 6 6 0.000007869 0.000002117 0.000018921 7 1 0.000000337 0.000001176 0.000004357 8 1 -0.000002050 0.000002252 -0.000010180 9 1 0.000000098 0.000000915 -0.000004404 10 1 0.000005493 0.000023034 -0.000008732 11 1 0.000000330 0.000003166 0.000026617 12 1 0.000002899 -0.000006514 0.000006956 13 1 -0.000007239 -0.000001700 -0.000017752 14 1 -0.000004138 -0.000002667 -0.000003532 15 1 0.000003052 -0.000002301 0.000012416 16 1 -0.000000090 -0.000000662 0.000002889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035876 RMS 0.000012514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022045 RMS 0.000007420 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Trust test= 1.52D+00 RLast= 1.34D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00211 0.00251 0.00649 0.01705 0.01883 Eigenvalues --- 0.03129 0.03199 0.03200 0.03588 0.04032 Eigenvalues --- 0.04074 0.04806 0.05396 0.09206 0.09336 Eigenvalues --- 0.12840 0.12993 0.14238 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16115 0.21632 0.21949 Eigenvalues --- 0.22005 0.22097 0.27295 0.30743 0.31466 Eigenvalues --- 0.35086 0.35335 0.35426 0.35462 0.36367 Eigenvalues --- 0.36431 0.36648 0.36720 0.36806 0.37490 Eigenvalues --- 0.62912 0.688071000.000001000.000001000.00000 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=-7.77301369D-07. Quartic linear search produced a step of 0.13361. Iteration 1 RMS(Cart)= 0.00368886 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51998 0.00000 0.00000 -0.00001 -0.00001 2.51996 R2 2.84262 0.00000 0.00000 0.00002 0.00002 2.84264 R3 2.06333 0.00000 0.00000 0.00000 0.00001 2.06333 R4 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R5 2.05700 0.00000 0.00000 -0.00001 0.00000 2.05700 R6 2.92563 0.00001 -0.00002 -0.00012 -0.00014 2.92550 R7 2.07807 0.00000 0.00000 0.00004 0.00004 2.07812 R8 2.07483 0.00000 0.00000 0.00000 0.00001 2.07483 R9 2.84262 0.00000 0.00000 0.00001 0.00001 2.84263 R10 2.07807 0.00000 0.00000 0.00004 0.00005 2.07812 R11 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R12 2.51998 0.00000 0.00000 0.00000 -0.00001 2.51997 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R14 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R15 2.05700 0.00000 0.00000 -0.00001 -0.00001 2.05700 A1 2.18657 0.00000 0.00000 0.00003 0.00003 2.18660 A2 2.07673 0.00000 0.00001 0.00000 0.00001 2.07674 A3 2.01979 0.00000 -0.00001 -0.00002 -0.00003 2.01976 A4 2.12713 0.00000 0.00000 0.00000 0.00000 2.12714 A5 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A6 2.03287 0.00000 0.00000 0.00000 -0.00001 2.03286 A7 1.96635 0.00000 0.00001 0.00009 0.00010 1.96644 A8 1.91624 0.00001 -0.00002 -0.00005 -0.00007 1.91616 A9 1.91529 0.00000 0.00000 -0.00004 -0.00004 1.91525 A10 1.88819 0.00000 0.00001 0.00003 0.00004 1.88824 A11 1.91303 0.00000 0.00001 0.00002 0.00003 1.91306 A12 1.86164 0.00000 -0.00001 -0.00005 -0.00006 1.86158 A13 1.96635 -0.00001 0.00001 0.00003 0.00005 1.96640 A14 1.88818 0.00000 0.00001 0.00009 0.00010 1.88829 A15 1.91303 0.00000 0.00001 0.00002 0.00003 1.91306 A16 1.91623 0.00001 -0.00002 -0.00002 -0.00004 1.91619 A17 1.91530 0.00000 0.00000 -0.00012 -0.00012 1.91518 A18 1.86163 0.00000 -0.00001 0.00000 -0.00001 1.86162 A19 2.18657 0.00000 0.00000 0.00006 0.00006 2.18663 A20 2.01980 0.00000 -0.00001 -0.00007 -0.00007 2.01972 A21 2.07673 0.00000 0.00000 0.00002 0.00002 2.07675 A22 2.12713 0.00000 0.00000 0.00001 0.00001 2.12714 A23 2.12317 0.00000 0.00000 0.00000 0.00000 2.12318 A24 2.03287 0.00000 0.00000 -0.00001 -0.00001 2.03286 D1 -3.13332 -0.00001 0.00002 -0.00062 -0.00060 -3.13392 D2 0.01338 0.00000 -0.00003 -0.00048 -0.00051 0.01286 D3 -0.00678 0.00000 -0.00002 0.00011 0.00009 -0.00669 D4 3.13992 0.00001 -0.00008 0.00025 0.00018 3.14009 D5 2.06314 0.00002 0.00042 0.00383 0.00425 2.06739 D6 -2.11440 0.00002 0.00043 0.00389 0.00432 -2.11008 D7 -0.07358 0.00002 0.00040 0.00377 0.00417 -0.06940 D8 -1.06383 0.00001 0.00046 0.00312 0.00358 -1.06025 D9 1.04181 0.00001 0.00047 0.00318 0.00365 1.04546 D10 3.08263 0.00001 0.00044 0.00306 0.00350 3.08613 D11 -3.13955 -0.00001 0.00031 -0.00472 -0.00441 3.13923 D12 -1.01792 0.00000 0.00030 -0.00466 -0.00436 -1.02228 D13 1.00562 0.00000 0.00030 -0.00461 -0.00431 1.00132 D14 1.02200 -0.00001 0.00032 -0.00473 -0.00441 1.01759 D15 -3.13956 -0.00001 0.00031 -0.00467 -0.00436 3.13926 D16 -1.11602 0.00000 0.00031 -0.00462 -0.00431 -1.12032 D17 -1.00156 -0.00001 0.00032 -0.00470 -0.00438 -1.00593 D18 1.12008 -0.00001 0.00031 -0.00464 -0.00433 1.11574 D19 -3.13957 0.00000 0.00031 -0.00458 -0.00428 3.13934 D20 -2.06308 -0.00002 -0.00043 -0.00370 -0.00413 -2.06720 D21 1.06389 -0.00001 -0.00047 -0.00293 -0.00340 1.06049 D22 2.11448 -0.00002 -0.00044 -0.00382 -0.00426 2.11022 D23 -1.04175 -0.00001 -0.00048 -0.00306 -0.00353 -1.04528 D24 0.07366 -0.00002 -0.00041 -0.00374 -0.00415 0.06951 D25 -3.08256 -0.00001 -0.00045 -0.00297 -0.00342 -3.08599 D26 3.13330 0.00001 -0.00002 0.00074 0.00072 3.13402 D27 -0.01340 0.00000 0.00003 0.00057 0.00060 -0.01280 D28 0.00677 0.00000 0.00002 -0.00005 -0.00003 0.00674 D29 -3.13993 -0.00001 0.00008 -0.00022 -0.00015 -3.14007 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.012661 0.001800 NO RMS Displacement 0.003687 0.001200 NO Predicted change in Energy=-5.114390D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880706 -0.445912 -0.149686 2 6 0 -2.997966 0.224105 0.135007 3 6 0 -0.559195 0.179100 -0.504320 4 6 0 0.559163 -0.176668 0.505301 5 6 0 1.881409 0.445722 0.148828 6 6 0 2.997452 -0.226455 -0.135561 7 1 0 -1.895474 -1.537217 -0.117851 8 1 0 -3.923138 -0.285316 0.391510 9 1 0 -3.031674 1.311963 0.117795 10 1 0 -0.242392 -0.160344 -1.501184 11 1 0 -0.668944 1.269958 -0.563396 12 1 0 0.243458 0.164914 1.501785 13 1 0 0.667336 -1.267586 0.566091 14 1 0 1.897829 1.536951 0.115339 15 1 0 3.923260 0.281146 -0.393375 16 1 0 3.029487 -1.314337 -0.116743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333508 0.000000 3 C 1.504259 2.521580 0.000000 4 C 2.540563 3.598736 1.548106 0.000000 5 C 3.877838 4.884424 2.540520 1.504253 0.000000 6 C 4.883112 6.018408 3.598638 2.521594 1.333510 7 H 1.091869 2.093247 2.209240 2.874831 4.274109 8 H 2.119012 1.086852 3.512023 4.485061 5.855431 9 H 2.118112 1.088516 2.789903 3.906442 4.988960 10 H 2.142934 3.227710 1.099692 2.160726 2.756879 11 H 2.140965 2.646869 1.097955 2.177863 2.773252 12 H 2.759082 3.518297 2.160766 1.099694 2.142948 13 H 2.771282 3.980630 2.177857 1.097952 2.140912 14 H 4.275431 5.068802 2.874840 2.209205 1.091867 15 H 5.854402 6.941600 4.484989 3.512031 2.119015 16 H 4.986505 6.225782 3.906303 2.789933 2.118116 6 7 8 9 10 6 C 0.000000 7 H 5.065484 0.000000 8 H 6.940881 2.436828 0.000000 9 H 6.227461 3.076412 1.849575 0.000000 10 H 3.516515 2.557747 4.140749 3.545261 0.000000 11 H 3.983058 3.095661 3.731019 2.459325 1.762712 12 H 3.227778 3.177342 4.335428 3.735992 3.059356 13 H 2.646829 2.666172 4.697636 4.531856 2.515395 14 H 2.093256 4.888152 6.105782 4.934635 3.174035 15 H 1.086853 6.102460 7.905877 7.049467 4.332991 16 H 1.088516 4.930001 7.046715 6.609851 3.735447 11 12 13 14 15 11 H 0.000000 12 H 2.513677 0.000000 13 H 3.082290 1.762740 0.000000 14 H 2.668387 2.557667 3.095596 0.000000 15 H 4.700531 4.140783 3.730976 2.436844 0.000000 16 H 4.533924 3.545387 2.459309 3.076419 1.849573 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 1.879009 0.441694 -0.180438 2 6 0 2.998803 -0.202654 0.149895 3 6 0 0.559966 -0.211497 -0.490699 4 6 0 -0.559894 0.209125 0.491961 5 6 0 -1.879683 -0.441581 0.179685 6 6 0 -2.998268 0.204947 -0.150495 7 1 0 1.889567 1.532628 -0.224371 8 1 0 3.921970 0.326892 0.370329 9 1 0 3.036706 -1.288948 0.208169 10 1 0 0.241994 0.056768 -1.508663 11 1 0 0.673926 -1.303394 -0.473989 12 1 0 -0.243013 -0.061303 1.509695 13 1 0 -0.672279 1.301207 0.476957 14 1 0 -1.891893 -1.532560 0.221961 15 1 0 -3.922078 -0.322877 -0.372364 16 1 0 -3.034498 1.291383 -0.207169 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2618256 1.3351258 1.3148038 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4920610433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.611709947 A.U. after 13 cycles Convg = 0.1971D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010914 0.000014539 0.000006590 2 6 -0.000007339 0.000000774 -0.000008058 3 6 -0.000015826 0.000003949 -0.000018736 4 6 0.000020249 -0.000009203 0.000005598 5 6 -0.000010410 0.000009693 0.000014049 6 6 0.000003278 0.000000889 0.000012257 7 1 0.000003136 0.000002447 0.000000865 8 1 -0.000001331 0.000000921 -0.000008637 9 1 0.000001185 0.000001953 0.000001946 10 1 -0.000002675 -0.000001493 -0.000000656 11 1 0.000005734 0.000001555 0.000006606 12 1 -0.000006192 -0.000018637 0.000000699 13 1 -0.000002933 -0.000005255 -0.000013567 14 1 0.000004688 0.000001256 -0.000003385 15 1 -0.000001225 -0.000000880 0.000003230 16 1 -0.000001253 -0.000002508 0.000001200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020249 RMS 0.000007975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011018 RMS 0.000004730 Search for a local minimum. Step number 9 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 8 9 Trust test= 1.78D+00 RLast= 1.88D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00216 0.00266 0.00650 0.01706 0.01881 Eigenvalues --- 0.03127 0.03199 0.03204 0.03616 0.04041 Eigenvalues --- 0.04062 0.04837 0.05402 0.09148 0.09339 Eigenvalues --- 0.12843 0.13009 0.14331 0.16000 0.16000 Eigenvalues --- 0.16005 0.16011 0.16086 0.21499 0.21957 Eigenvalues --- 0.22019 0.22093 0.27250 0.30814 0.31471 Eigenvalues --- 0.35103 0.35336 0.35427 0.35444 0.36368 Eigenvalues --- 0.36415 0.36648 0.36703 0.36806 0.37396 Eigenvalues --- 0.62915 0.685271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.18500010D-07. Quartic linear search produced a step of -0.00377. Iteration 1 RMS(Cart)= 0.00224199 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51996 0.00001 0.00000 0.00000 0.00000 2.51997 R2 2.84264 -0.00001 0.00000 -0.00004 -0.00004 2.84260 R3 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R4 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R5 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R6 2.92550 0.00001 0.00000 -0.00007 -0.00007 2.92543 R7 2.07812 0.00000 0.00000 0.00004 0.00004 2.07815 R8 2.07483 0.00000 0.00000 0.00000 0.00000 2.07484 R9 2.84263 0.00000 0.00000 -0.00001 -0.00001 2.84262 R10 2.07812 0.00000 0.00000 0.00002 0.00002 2.07815 R11 2.07483 0.00000 0.00000 0.00001 0.00001 2.07484 R12 2.51997 0.00000 0.00000 -0.00001 -0.00001 2.51996 R13 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R14 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R15 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 A1 2.18660 0.00000 0.00000 0.00005 0.00005 2.18665 A2 2.07674 0.00000 0.00000 -0.00001 -0.00001 2.07673 A3 2.01976 0.00000 0.00000 -0.00003 -0.00003 2.01973 A4 2.12714 0.00000 0.00000 -0.00001 -0.00001 2.12713 A5 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A6 2.03286 0.00000 0.00000 0.00001 0.00001 2.03287 A7 1.96644 -0.00001 0.00000 0.00002 0.00002 1.96646 A8 1.91616 0.00001 0.00000 0.00001 0.00001 1.91617 A9 1.91525 0.00000 0.00000 -0.00008 -0.00008 1.91516 A10 1.88824 0.00000 0.00000 0.00007 0.00007 1.88830 A11 1.91306 0.00000 0.00000 0.00001 0.00001 1.91307 A12 1.86158 0.00000 0.00000 -0.00001 -0.00001 1.86156 A13 1.96640 0.00000 0.00000 0.00008 0.00008 1.96648 A14 1.88829 0.00000 0.00000 -0.00002 -0.00002 1.88827 A15 1.91306 0.00000 0.00000 0.00002 0.00002 1.91307 A16 1.91619 0.00000 0.00000 -0.00005 -0.00005 1.91614 A17 1.91518 0.00000 0.00000 0.00004 0.00004 1.91523 A18 1.86162 0.00000 0.00000 -0.00008 -0.00008 1.86154 A19 2.18663 -0.00001 0.00000 0.00001 0.00001 2.18663 A20 2.01972 0.00001 0.00000 0.00004 0.00004 2.01976 A21 2.07675 0.00000 0.00000 -0.00004 -0.00004 2.07671 A22 2.12714 0.00000 0.00000 -0.00001 -0.00001 2.12713 A23 2.12318 0.00000 0.00000 0.00000 0.00000 2.12317 A24 2.03286 0.00000 0.00000 0.00001 0.00001 2.03287 D1 -3.13392 0.00000 0.00000 -0.00042 -0.00042 -3.13434 D2 0.01286 0.00000 0.00000 -0.00036 -0.00036 0.01250 D3 -0.00669 0.00000 0.00000 -0.00009 -0.00010 -0.00679 D4 3.14009 0.00000 0.00000 -0.00004 -0.00004 3.14006 D5 2.06739 0.00000 -0.00002 0.00261 0.00259 2.06998 D6 -2.11008 0.00000 -0.00002 0.00271 0.00269 -2.10739 D7 -0.06940 0.00001 -0.00002 0.00264 0.00263 -0.06678 D8 -1.06025 0.00000 -0.00001 0.00229 0.00228 -1.05798 D9 1.04546 0.00000 -0.00001 0.00239 0.00238 1.04783 D10 3.08613 0.00001 -0.00001 0.00233 0.00231 3.08845 D11 3.13923 0.00001 0.00002 0.00260 0.00261 -3.14135 D12 -1.02228 0.00001 0.00002 0.00257 0.00259 -1.01969 D13 1.00132 0.00001 0.00002 0.00247 0.00249 1.00381 D14 1.01759 0.00001 0.00002 0.00253 0.00255 1.02013 D15 3.13926 0.00001 0.00002 0.00251 0.00252 -3.14140 D16 -1.12032 0.00000 0.00002 0.00241 0.00243 -1.11790 D17 -1.00593 0.00001 0.00002 0.00251 0.00252 -1.00341 D18 1.11574 0.00000 0.00002 0.00248 0.00250 1.11824 D19 3.13934 0.00000 0.00002 0.00239 0.00240 -3.14144 D20 -2.06720 -0.00001 0.00002 -0.00283 -0.00282 -2.07002 D21 1.06049 -0.00001 0.00001 -0.00263 -0.00261 1.05787 D22 2.11022 0.00000 0.00002 -0.00283 -0.00282 2.10740 D23 -1.04528 0.00000 0.00001 -0.00263 -0.00261 -1.04789 D24 0.06951 -0.00001 0.00002 -0.00272 -0.00271 0.06680 D25 -3.08599 -0.00001 0.00001 -0.00252 -0.00251 -3.08849 D26 3.13402 0.00000 0.00000 0.00021 0.00021 3.13422 D27 -0.01280 0.00000 0.00000 0.00023 0.00023 -0.01257 D28 0.00674 0.00000 0.00000 0.00000 0.00000 0.00674 D29 -3.14007 0.00000 0.00000 0.00002 0.00002 -3.14006 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007779 0.001800 NO RMS Displacement 0.002241 0.001200 NO Predicted change in Energy=-1.585876D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881244 -0.445472 -0.148392 2 6 0 -2.998335 0.225466 0.134800 3 6 0 -0.559527 0.178337 -0.504293 4 6 0 0.559517 -0.178575 0.504110 5 6 0 1.881175 0.445498 0.148416 6 6 0 2.998383 -0.225240 -0.134772 7 1 0 -1.896410 -1.536711 -0.114513 8 1 0 -3.923758 -0.283161 0.391967 9 1 0 -3.031653 1.313302 0.115576 10 1 0 -0.244094 -0.161207 -1.501577 11 1 0 -0.668394 1.269301 -0.563070 12 1 0 0.243970 0.160797 1.501412 13 1 0 0.668492 -1.269538 0.562774 14 1 0 1.896186 1.536745 0.114626 15 1 0 3.923728 0.283554 -0.391889 16 1 0 3.031869 -1.313072 -0.115636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333509 0.000000 3 C 1.504240 2.521596 0.000000 4 C 2.540532 3.599715 1.548070 0.000000 5 C 3.877849 4.884487 2.540556 1.504249 0.000000 6 C 4.884613 6.019670 3.599742 2.521590 1.333506 7 H 1.091871 2.093242 2.209202 2.873813 4.274158 8 H 2.119009 1.086851 3.512025 4.485897 5.855553 9 H 2.118113 1.088516 2.789945 3.908089 4.988992 10 H 2.142936 3.226932 1.099711 2.160758 2.758140 11 H 2.140890 2.646741 1.097957 2.177839 2.772213 12 H 2.757888 3.519140 2.160733 1.099707 2.142917 13 H 2.772363 3.982940 2.177844 1.097960 2.140943 14 H 4.274031 5.067168 2.873823 2.209232 1.091874 15 H 5.855636 6.942314 4.485898 3.512021 2.119005 16 H 4.989237 6.228417 3.908130 2.789927 2.118110 6 7 8 9 10 6 C 0.000000 7 H 5.067481 0.000000 8 H 6.942395 2.436812 0.000000 9 H 6.228252 3.076409 1.849577 0.000000 10 H 3.519363 2.558536 4.140086 3.543987 0.000000 11 H 3.982755 3.095631 3.730903 2.459165 1.762720 12 H 3.226905 3.173952 4.335657 3.738785 3.059385 13 H 2.646795 2.666237 4.700093 4.534547 2.514509 14 H 2.093234 4.886965 6.104157 4.932903 3.174264 15 H 1.086850 6.104450 7.906873 7.049485 4.335893 16 H 1.088516 4.933351 7.049761 6.611929 3.738925 11 12 13 14 15 11 H 0.000000 12 H 2.514612 0.000000 13 H 3.082287 1.762702 0.000000 14 H 2.666058 2.558559 3.095689 0.000000 15 H 4.699849 4.140082 3.730957 2.436796 0.000000 16 H 4.534401 3.543941 2.459205 3.076403 1.849579 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 1.879480 -0.441012 0.180503 2 6 0 2.999179 0.203213 -0.150397 3 6 0 0.560301 0.212176 0.490101 4 6 0 -0.560303 -0.212408 -0.489949 5 6 0 -1.879421 0.441028 -0.180577 6 6 0 -2.999237 -0.202997 0.150305 7 1 0 1.890314 -1.531890 0.225766 8 1 0 3.922540 -0.326372 -0.369918 9 1 0 3.036813 1.289443 -0.210024 10 1 0 0.243676 -0.052977 1.509319 11 1 0 0.673501 1.304092 0.469707 12 1 0 -0.243564 0.052573 -1.509173 13 1 0 -0.673611 -1.304313 -0.469443 14 1 0 -1.890101 1.531907 -0.225930 15 1 0 -3.922519 0.326751 0.369763 16 1 0 -3.037039 -1.289216 0.210019 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2785034 1.3347565 1.3143224 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4856176477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.611710391 A.U. after 13 cycles Convg = 0.1949D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001435 -0.000005653 -0.000012506 2 6 0.000000417 0.000001630 -0.000005590 3 6 -0.000006353 0.000011019 -0.000006593 4 6 0.000007148 -0.000003521 0.000013523 5 6 -0.000003766 -0.000001642 0.000004169 6 6 0.000002741 -0.000004082 0.000002847 7 1 -0.000002254 0.000000041 -0.000005616 8 1 0.000000720 0.000000756 -0.000001837 9 1 0.000000447 0.000002045 0.000000662 10 1 0.000000642 0.000004295 0.000004411 11 1 0.000004465 0.000002720 0.000002952 12 1 -0.000002095 -0.000002406 -0.000001499 13 1 0.000000232 -0.000000069 -0.000005388 14 1 -0.000001714 -0.000002778 0.000006967 15 1 0.000001131 -0.000000772 0.000005591 16 1 -0.000000324 -0.000001584 -0.000002093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013523 RMS 0.000004573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009678 RMS 0.000002237 Search for a local minimum. Step number 10 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 8 9 10 Trust test= 2.80D+00 RLast= 1.17D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00227 0.00273 0.00650 0.01708 0.01890 Eigenvalues --- 0.03126 0.03199 0.03213 0.03643 0.04043 Eigenvalues --- 0.04069 0.04838 0.05405 0.09063 0.09342 Eigenvalues --- 0.12851 0.13014 0.14489 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16050 0.21394 0.21956 Eigenvalues --- 0.22032 0.22098 0.27175 0.30875 0.31486 Eigenvalues --- 0.35081 0.35340 0.35429 0.35447 0.36371 Eigenvalues --- 0.36410 0.36648 0.36697 0.36806 0.37381 Eigenvalues --- 0.62924 0.682501000.000001000.000001000.00000 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= 0.00000000D+00. Quartic linear search produced a step of -0.01813. Iteration 1 RMS(Cart)= 0.00004902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51997 0.00000 0.00000 0.00000 0.00000 2.51997 R2 2.84260 0.00000 0.00000 0.00001 0.00001 2.84261 R3 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R4 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R5 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R6 2.92543 0.00001 0.00000 0.00004 0.00004 2.92547 R7 2.07815 0.00000 0.00000 -0.00001 -0.00002 2.07814 R8 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R9 2.84262 0.00000 0.00000 -0.00001 -0.00001 2.84261 R10 2.07815 0.00000 0.00000 0.00000 -0.00001 2.07814 R11 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07484 R12 2.51996 0.00000 0.00000 0.00001 0.00001 2.51997 R13 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R14 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R15 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 A1 2.18665 0.00000 0.00000 -0.00002 -0.00002 2.18663 A2 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A3 2.01973 0.00000 0.00000 0.00002 0.00002 2.01975 A4 2.12713 0.00000 0.00000 0.00000 0.00000 2.12713 A5 2.12317 0.00000 0.00000 0.00000 0.00000 2.12318 A6 2.03287 0.00000 0.00000 0.00000 0.00000 2.03287 A7 1.96646 0.00000 0.00000 -0.00001 -0.00001 1.96645 A8 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A9 1.91516 0.00000 0.00000 0.00005 0.00005 1.91521 A10 1.88830 0.00000 0.00000 -0.00002 -0.00002 1.88828 A11 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A12 1.86156 0.00000 0.00000 0.00001 0.00001 1.86157 A13 1.96648 0.00000 0.00000 -0.00003 -0.00003 1.96645 A14 1.88827 0.00000 0.00000 0.00001 0.00001 1.88828 A15 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A16 1.91614 0.00000 0.00000 0.00002 0.00002 1.91616 A17 1.91523 0.00000 0.00000 -0.00002 -0.00002 1.91520 A18 1.86154 0.00000 0.00000 0.00004 0.00004 1.86157 A19 2.18663 0.00000 0.00000 0.00000 0.00000 2.18664 A20 2.01976 0.00000 0.00000 -0.00002 -0.00002 2.01974 A21 2.07671 0.00000 0.00000 0.00002 0.00002 2.07673 A22 2.12713 0.00000 0.00000 0.00000 0.00000 2.12713 A23 2.12317 0.00000 0.00000 0.00000 0.00000 2.12318 A24 2.03287 0.00000 0.00000 -0.00001 -0.00001 2.03287 D1 -3.13434 0.00000 0.00001 0.00016 0.00017 -3.13417 D2 0.01250 0.00000 0.00001 0.00006 0.00007 0.01257 D3 -0.00679 0.00000 0.00000 0.00003 0.00003 -0.00675 D4 3.14006 0.00000 0.00000 -0.00006 -0.00006 3.13999 D5 2.06998 0.00000 -0.00005 0.00000 -0.00004 2.06994 D6 -2.10739 0.00000 -0.00005 -0.00005 -0.00010 -2.10749 D7 -0.06678 0.00000 -0.00005 -0.00002 -0.00007 -0.06684 D8 -1.05798 0.00000 -0.00004 0.00012 0.00008 -1.05790 D9 1.04783 0.00000 -0.00004 0.00007 0.00003 1.04786 D10 3.08845 0.00000 -0.00004 0.00010 0.00006 3.08851 D11 -3.14135 0.00000 -0.00005 0.00001 -0.00004 -3.14139 D12 -1.01969 0.00000 -0.00005 0.00002 -0.00003 -1.01972 D13 1.00381 0.00000 -0.00005 0.00006 0.00002 1.00382 D14 1.02013 0.00000 -0.00005 0.00006 0.00001 1.02014 D15 -3.14140 0.00000 -0.00005 0.00007 0.00003 -3.14137 D16 -1.11790 0.00000 -0.00004 0.00011 0.00007 -1.11783 D17 -1.00341 0.00000 -0.00005 0.00006 0.00001 -1.00340 D18 1.11824 0.00000 -0.00005 0.00007 0.00003 1.11827 D19 -3.14144 0.00000 -0.00004 0.00012 0.00007 -3.14137 D20 -2.07002 0.00000 0.00005 0.00002 0.00008 -2.06995 D21 1.05787 0.00000 0.00005 0.00000 0.00005 1.05792 D22 2.10740 0.00000 0.00005 0.00002 0.00007 2.10747 D23 -1.04789 0.00000 0.00005 -0.00001 0.00004 -1.04785 D24 0.06680 0.00000 0.00005 -0.00002 0.00002 0.06683 D25 -3.08849 0.00000 0.00005 -0.00005 0.00000 -3.08850 D26 3.13422 0.00000 0.00000 0.00000 -0.00001 3.13422 D27 -0.01257 0.00000 0.00000 0.00002 0.00002 -0.01256 D28 0.00674 0.00000 0.00000 0.00002 0.00002 0.00676 D29 -3.14006 0.00000 0.00000 0.00005 0.00005 -3.14001 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000161 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-1.959382D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0885 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5481 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0997 -DE/DX = 0.0 ! ! R8 R(3,11) 1.098 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5042 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0997 -DE/DX = 0.0 ! ! R11 R(4,13) 1.098 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3335 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.2858 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9876 -DE/DX = 0.0 ! ! A3 A(3,1,7) 115.7221 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.8755 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.6489 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.4749 -DE/DX = 0.0 ! ! A7 A(1,3,4) 112.67 -DE/DX = 0.0 ! ! A8 A(1,3,10) 109.7885 -DE/DX = 0.0 ! ! A9 A(1,3,11) 109.7308 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.1917 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.6109 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.6596 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6712 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.19 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.6111 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.7865 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.7343 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.6581 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.2849 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.7238 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.9868 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8754 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.6488 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4751 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -179.5845 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 0.7163 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) -0.3889 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 179.9119 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 118.6013 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) -120.7446 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) -3.826 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) -60.6177 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) 60.0364 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) 176.955 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -179.986 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -58.4241 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) 57.5139 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 58.4493 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -179.9888 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -64.0509 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -57.4912 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 64.0707 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -179.9914 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -118.6035 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 60.6116 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 120.7451 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -60.0398 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 3.8274 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -176.9575 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 179.5777 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -0.7205 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.3861 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.912 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881244 -0.445472 -0.148392 2 6 0 -2.998335 0.225466 0.134800 3 6 0 -0.559527 0.178337 -0.504293 4 6 0 0.559517 -0.178575 0.504110 5 6 0 1.881175 0.445498 0.148416 6 6 0 2.998383 -0.225240 -0.134772 7 1 0 -1.896410 -1.536711 -0.114513 8 1 0 -3.923758 -0.283161 0.391967 9 1 0 -3.031653 1.313302 0.115576 10 1 0 -0.244094 -0.161207 -1.501577 11 1 0 -0.668394 1.269301 -0.563070 12 1 0 0.243970 0.160797 1.501412 13 1 0 0.668492 -1.269538 0.562774 14 1 0 1.896186 1.536745 0.114626 15 1 0 3.923728 0.283554 -0.391889 16 1 0 3.031869 -1.313072 -0.115636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333509 0.000000 3 C 1.504240 2.521596 0.000000 4 C 2.540532 3.599715 1.548070 0.000000 5 C 3.877849 4.884487 2.540556 1.504249 0.000000 6 C 4.884613 6.019670 3.599742 2.521590 1.333506 7 H 1.091871 2.093242 2.209202 2.873813 4.274158 8 H 2.119009 1.086851 3.512025 4.485897 5.855553 9 H 2.118113 1.088516 2.789945 3.908089 4.988992 10 H 2.142936 3.226932 1.099711 2.160758 2.758140 11 H 2.140890 2.646741 1.097957 2.177839 2.772213 12 H 2.757888 3.519140 2.160733 1.099707 2.142917 13 H 2.772363 3.982940 2.177844 1.097960 2.140943 14 H 4.274031 5.067168 2.873823 2.209232 1.091874 15 H 5.855636 6.942314 4.485898 3.512021 2.119005 16 H 4.989237 6.228417 3.908130 2.789927 2.118110 6 7 8 9 10 6 C 0.000000 7 H 5.067481 0.000000 8 H 6.942395 2.436812 0.000000 9 H 6.228252 3.076409 1.849577 0.000000 10 H 3.519363 2.558536 4.140086 3.543987 0.000000 11 H 3.982755 3.095631 3.730903 2.459165 1.762720 12 H 3.226905 3.173952 4.335657 3.738785 3.059385 13 H 2.646795 2.666237 4.700093 4.534547 2.514509 14 H 2.093234 4.886965 6.104157 4.932903 3.174264 15 H 1.086850 6.104450 7.906873 7.049485 4.335893 16 H 1.088516 4.933351 7.049761 6.611929 3.738925 11 12 13 14 15 11 H 0.000000 12 H 2.514612 0.000000 13 H 3.082287 1.762702 0.000000 14 H 2.666058 2.558559 3.095689 0.000000 15 H 4.699849 4.140082 3.730957 2.436796 0.000000 16 H 4.534401 3.543941 2.459205 3.076403 1.849579 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 1.879480 -0.441012 0.180503 2 6 0 2.999179 0.203213 -0.150397 3 6 0 0.560301 0.212176 0.490101 4 6 0 -0.560303 -0.212408 -0.489949 5 6 0 -1.879421 0.441028 -0.180577 6 6 0 -2.999237 -0.202997 0.150305 7 1 0 1.890314 -1.531890 0.225766 8 1 0 3.922540 -0.326372 -0.369918 9 1 0 3.036813 1.289443 -0.210024 10 1 0 0.243676 -0.052977 1.509319 11 1 0 0.673501 1.304092 0.469707 12 1 0 -0.243564 0.052573 -1.509173 13 1 0 -0.673611 -1.304313 -0.469443 14 1 0 -1.890101 1.531907 -0.225930 15 1 0 -3.922519 0.326751 0.369763 16 1 0 -3.037039 -1.289216 0.210019 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2785034 1.3347565 1.3143224 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63049 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43914 Alpha occ. eigenvalues -- -0.40103 -0.39952 -0.38018 -0.35061 -0.33829 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02739 0.10998 0.11369 0.12809 Alpha virt. eigenvalues -- 0.14702 0.15083 0.15795 0.18784 0.18826 Alpha virt. eigenvalues -- 0.19140 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37520 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53185 0.54843 0.58049 0.60558 0.60759 Alpha virt. eigenvalues -- 0.65082 0.66975 0.67849 0.68782 0.70383 Alpha virt. eigenvalues -- 0.74650 0.76287 0.79367 0.83500 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87551 0.90044 0.90132 0.93155 Alpha virt. eigenvalues -- 0.93340 0.95926 0.96571 0.99381 1.10444 Alpha virt. eigenvalues -- 1.17500 1.18916 1.30456 1.30957 1.33666 Alpha virt. eigenvalues -- 1.37831 1.47345 1.48767 1.60934 1.62171 Alpha virt. eigenvalues -- 1.67713 1.71129 1.75447 1.85538 1.90208 Alpha virt. eigenvalues -- 1.91169 1.94125 1.98933 1.99917 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13627 2.20150 2.23353 2.25381 Alpha virt. eigenvalues -- 2.34887 2.35742 2.41827 2.46354 2.51945 Alpha virt. eigenvalues -- 2.59877 2.61719 2.78461 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93623 4.10563 4.12832 4.18610 4.32149 Alpha virt. eigenvalues -- 4.39381 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770391 0.684992 0.388351 -0.041040 0.003960 -0.000045 2 C 0.684992 5.007056 -0.032335 -0.001594 -0.000045 -0.000001 3 C 0.388351 -0.032335 5.054550 0.351920 -0.041034 -0.001592 4 C -0.041040 -0.001594 0.351920 5.054550 0.388355 -0.032337 5 C 0.003960 -0.000045 -0.041034 0.388355 4.770382 0.684989 6 C -0.000045 -0.000001 -0.001592 -0.032337 0.684989 5.007058 7 H 0.367100 -0.047488 -0.056904 -0.002106 0.000030 0.000000 8 H -0.024700 0.365380 0.004903 -0.000103 0.000002 0.000000 9 H -0.035265 0.368712 -0.012414 0.000191 -0.000008 0.000000 10 H -0.032382 0.000813 0.363109 -0.044000 0.000503 0.001649 11 H -0.037955 -0.006774 0.367807 -0.038452 -0.002067 0.000083 12 H 0.000503 0.001650 -0.044009 0.363110 -0.032385 0.000813 13 H -0.002065 0.000083 -0.038446 0.367801 -0.037947 -0.006774 14 H 0.000030 0.000000 -0.002108 -0.056901 0.367100 -0.047488 15 H 0.000002 0.000000 -0.000103 0.004903 -0.024700 0.365379 16 H -0.000008 0.000000 0.000191 -0.012414 -0.035266 0.368714 7 8 9 10 11 12 1 C 0.367100 -0.024700 -0.035265 -0.032382 -0.037955 0.000503 2 C -0.047488 0.365380 0.368712 0.000813 -0.006774 0.001650 3 C -0.056904 0.004903 -0.012414 0.363109 0.367807 -0.044009 4 C -0.002106 -0.000103 0.000191 -0.044000 -0.038452 0.363110 5 C 0.000030 0.000002 -0.000008 0.000503 -0.002067 -0.032385 6 C 0.000000 0.000000 0.000000 0.001649 0.000083 0.000813 7 H 0.610146 -0.008198 0.006120 -0.001950 0.005401 -0.000168 8 H -0.008198 0.568432 -0.043777 -0.000207 0.000054 -0.000051 9 H 0.006120 -0.043777 0.574901 0.000154 0.007095 0.000066 10 H -0.001950 -0.000207 0.000154 0.596247 -0.035490 0.006300 11 H 0.005401 0.000054 0.007095 -0.035490 0.597700 -0.004589 12 H -0.000168 -0.000051 0.000066 0.006300 -0.004589 0.596254 13 H 0.004042 0.000005 0.000020 -0.004592 0.005351 -0.035492 14 H 0.000006 0.000000 0.000000 -0.000168 0.004043 -0.001949 15 H 0.000000 0.000000 0.000000 -0.000051 0.000005 -0.000207 16 H 0.000000 0.000000 0.000000 0.000066 0.000020 0.000154 13 14 15 16 1 C -0.002065 0.000030 0.000002 -0.000008 2 C 0.000083 0.000000 0.000000 0.000000 3 C -0.038446 -0.002108 -0.000103 0.000191 4 C 0.367801 -0.056901 0.004903 -0.012414 5 C -0.037947 0.367100 -0.024700 -0.035266 6 C -0.006774 -0.047488 0.365379 0.368714 7 H 0.004042 0.000006 0.000000 0.000000 8 H 0.000005 0.000000 0.000000 0.000000 9 H 0.000020 0.000000 0.000000 0.000000 10 H -0.004592 -0.000168 -0.000051 0.000066 11 H 0.005351 0.004043 0.000005 0.000020 12 H -0.035492 -0.001949 -0.000207 0.000154 13 H 0.597699 0.005400 0.000054 0.007094 14 H 0.005400 0.610142 -0.008199 0.006120 15 H 0.000054 -0.008199 0.568435 -0.043777 16 H 0.007094 0.006120 -0.043777 0.574901 Mulliken atomic charges: 1 1 C -0.041868 2 C -0.340450 3 C -0.301887 4 C -0.301884 5 C -0.041870 6 C -0.340448 7 H 0.123971 8 H 0.138260 9 H 0.134206 10 H 0.149999 11 H 0.137767 12 H 0.149999 13 H 0.137767 14 H 0.123972 15 H 0.138258 16 H 0.134206 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.082103 2 C -0.067984 3 C -0.014120 4 C -0.014117 5 C 0.082102 6 C -0.067984 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 926.2807 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= -38.3807 YY= -35.8023 ZZ= -40.5344 XY= -0.1564 XZ= -1.1415 YZ= -0.4391 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1416 YY= 2.4368 ZZ= -2.2953 XY= -0.1564 XZ= -1.1415 YZ= -0.4391 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 0.0003 ZZZ= 0.0006 XYY= -0.0002 XXY= 0.0003 XXZ= -0.0002 XZZ= 0.0003 YZZ= -0.0004 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5017 YYYY= -100.4576 ZZZZ= -83.7370 XXXY= -8.2888 XXXZ= -27.2871 YYYX= 1.1993 YYYZ= -0.9555 ZZZX= 0.3420 ZZZY= -0.8996 XXYY= -187.1153 XXZZ= -215.9130 YYZZ= -33.4076 XXYZ= -0.2070 YYXZ= -0.4422 ZZXY= -0.0972 N-N= 2.114856176477D+02 E-N=-9.649378030658D+02 KE= 2.322230477520D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|20-Mar-2011|0||# opt fr eq rb3lyp/6-31g(d) geom=connectivity||Anti_2_DFT_OPTFREQ_kga08||0,1|C, -1.8812437158,-0.4454715472,-0.1483919034|C,-2.9983345691,0.2254660318 ,0.134800237|C,-0.5595267718,0.1783367956,-0.5042929779|C,0.5595169798 ,-0.1785754569,0.5041096607|C,1.881174632,0.4454975373,0.1484159929|C, 2.9983829095,-0.2252396345,-0.134772402|H,-1.8964099786,-1.5367110815, -0.114512555|H,-3.9237582914,-0.2831606424,0.391967382|H,-3.0316530356 ,1.3133018483,0.1155757655|H,-0.2440941363,-0.161207123,-1.5015774065| H,-0.6683935007,1.269301346,-0.5630698071|H,0.2439697878,0.160797489,1 .501411862|H,0.6684919494,-1.2695377481,0.5627741881|H,1.8961862479,1. 5367450292,0.1146259697|H,3.9237283215,0.2835535172,-0.3918890741|H,3. 0318691713,-1.3130723608,-0.1156359319||Version=IA32W-G03RevE.01|State =1-A|HF=-234.6117104|RMSD=1.949e-009|RMSF=4.573e-006|Thermal=0.|Dipole =-0.0000152,-0.0000205,-0.0000259|PG=C01 [X(C6H10)]||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 10 minutes 21.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 14:25:56 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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_DFT_OPTFREQ_kga08 ------------------------ Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\CONFORMERS\Anti_2_DFT_OPTFREQ_kga08.chk Charge = 0 Multiplicity = 1 C,0,-1.8812437158,-0.4454715472,-0.1483919034 C,0,-2.9983345691,0.2254660318,0.134800237 C,0,-0.5595267718,0.1783367956,-0.5042929779 C,0,0.5595169798,-0.1785754569,0.5041096607 C,0,1.881174632,0.4454975373,0.1484159929 C,0,2.9983829095,-0.2252396345,-0.134772402 H,0,-1.8964099786,-1.5367110815,-0.114512555 H,0,-3.9237582914,-0.2831606424,0.391967382 H,0,-3.0316530356,1.3133018483,0.1155757655 H,0,-0.2440941363,-0.161207123,-1.5015774065 H,0,-0.6683935007,1.269301346,-0.5630698071 H,0,0.2439697878,0.160797489,1.501411862 H,0,0.6684919494,-1.2695377481,0.5627741881 H,0,1.8961862479,1.5367450292,0.1146259697 H,0,3.9237283215,0.2835535172,-0.3918890741 H,0,3.0318691713,-1.3130723608,-0.1156359319 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5042 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0919 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5481 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0997 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.098 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5042 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0997 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.098 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3335 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0919 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 125.2858 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.9876 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 115.7221 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 121.8755 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.6489 calculate D2E/DX2 analytically ! ! A6 A(8,2,9) 116.4749 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 112.67 calculate D2E/DX2 analytically ! ! A8 A(1,3,10) 109.7885 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 109.7308 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 108.1917 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 109.6109 calculate D2E/DX2 analytically ! ! A12 A(10,3,11) 106.6596 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.6712 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 108.19 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 109.6111 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 109.7865 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 109.7343 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 106.6581 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 125.2849 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 115.7238 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 118.9868 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 121.8754 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 121.6488 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 116.4751 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) -179.5845 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,9) 0.7163 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,8) -0.3889 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 179.9119 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) 118.6013 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,10) -120.7446 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,11) -3.826 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,4) -60.6177 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,10) 60.0364 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,11) 176.955 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) -179.986 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,12) -58.4241 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,13) 57.5139 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,5) 58.4493 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,12) -179.9888 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,13) -64.0509 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) -57.4912 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,12) 64.0707 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,13) -179.9914 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -118.6035 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) 60.6116 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) 120.7451 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,14) -60.0398 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) 3.8274 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) -176.9575 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) 179.5777 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) -0.7205 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) 0.3861 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) -179.912 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 -1.881244 -0.445472 -0.148392 2 6 0 -2.998335 0.225466 0.134800 3 6 0 -0.559527 0.178337 -0.504293 4 6 0 0.559517 -0.178575 0.504110 5 6 0 1.881175 0.445498 0.148416 6 6 0 2.998383 -0.225240 -0.134772 7 1 0 -1.896410 -1.536711 -0.114513 8 1 0 -3.923758 -0.283161 0.391967 9 1 0 -3.031653 1.313302 0.115576 10 1 0 -0.244094 -0.161207 -1.501577 11 1 0 -0.668394 1.269301 -0.563070 12 1 0 0.243970 0.160797 1.501412 13 1 0 0.668492 -1.269538 0.562774 14 1 0 1.896186 1.536745 0.114626 15 1 0 3.923728 0.283554 -0.391889 16 1 0 3.031869 -1.313072 -0.115636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333509 0.000000 3 C 1.504240 2.521596 0.000000 4 C 2.540532 3.599715 1.548070 0.000000 5 C 3.877849 4.884487 2.540556 1.504249 0.000000 6 C 4.884613 6.019670 3.599742 2.521590 1.333506 7 H 1.091871 2.093242 2.209202 2.873813 4.274158 8 H 2.119009 1.086851 3.512025 4.485897 5.855553 9 H 2.118113 1.088516 2.789945 3.908089 4.988992 10 H 2.142936 3.226932 1.099711 2.160758 2.758140 11 H 2.140890 2.646741 1.097957 2.177839 2.772213 12 H 2.757888 3.519140 2.160733 1.099707 2.142917 13 H 2.772363 3.982940 2.177844 1.097960 2.140943 14 H 4.274031 5.067168 2.873823 2.209232 1.091874 15 H 5.855636 6.942314 4.485898 3.512021 2.119005 16 H 4.989237 6.228417 3.908130 2.789927 2.118110 6 7 8 9 10 6 C 0.000000 7 H 5.067481 0.000000 8 H 6.942395 2.436812 0.000000 9 H 6.228252 3.076409 1.849577 0.000000 10 H 3.519363 2.558536 4.140086 3.543987 0.000000 11 H 3.982755 3.095631 3.730903 2.459165 1.762720 12 H 3.226905 3.173952 4.335657 3.738785 3.059385 13 H 2.646795 2.666237 4.700093 4.534547 2.514509 14 H 2.093234 4.886965 6.104157 4.932903 3.174264 15 H 1.086850 6.104450 7.906873 7.049485 4.335893 16 H 1.088516 4.933351 7.049761 6.611929 3.738925 11 12 13 14 15 11 H 0.000000 12 H 2.514612 0.000000 13 H 3.082287 1.762702 0.000000 14 H 2.666058 2.558559 3.095689 0.000000 15 H 4.699849 4.140082 3.730957 2.436796 0.000000 16 H 4.534401 3.543941 2.459205 3.076403 1.849579 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 1.879480 -0.441012 0.180503 2 6 0 2.999179 0.203213 -0.150397 3 6 0 0.560301 0.212176 0.490101 4 6 0 -0.560303 -0.212408 -0.489949 5 6 0 -1.879421 0.441028 -0.180577 6 6 0 -2.999237 -0.202997 0.150305 7 1 0 1.890314 -1.531890 0.225766 8 1 0 3.922540 -0.326372 -0.369918 9 1 0 3.036813 1.289443 -0.210024 10 1 0 0.243676 -0.052977 1.509319 11 1 0 0.673501 1.304092 0.469707 12 1 0 -0.243564 0.052573 -1.509173 13 1 0 -0.673611 -1.304313 -0.469443 14 1 0 -1.890101 1.531907 -0.225930 15 1 0 -3.922519 0.326751 0.369763 16 1 0 -3.037039 -1.289216 0.210019 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2785034 1.3347565 1.3143224 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4856176477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: H:\COMP_MODULE_3\CONFORMERS\Anti_2_DFT_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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.611710391 A.U. after 1 cycles Convg = 0.6157D-09 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. 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. 19 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.58D-15 Conv= 1.00D-12. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63049 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43914 Alpha occ. eigenvalues -- -0.40103 -0.39952 -0.38018 -0.35061 -0.33829 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02739 0.10998 0.11369 0.12809 Alpha virt. eigenvalues -- 0.14702 0.15083 0.15795 0.18784 0.18826 Alpha virt. eigenvalues -- 0.19140 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37520 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53185 0.54843 0.58049 0.60558 0.60759 Alpha virt. eigenvalues -- 0.65082 0.66975 0.67849 0.68782 0.70383 Alpha virt. eigenvalues -- 0.74650 0.76287 0.79367 0.83500 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87551 0.90044 0.90132 0.93155 Alpha virt. eigenvalues -- 0.93340 0.95926 0.96571 0.99381 1.10444 Alpha virt. eigenvalues -- 1.17500 1.18916 1.30456 1.30957 1.33666 Alpha virt. eigenvalues -- 1.37831 1.47345 1.48767 1.60934 1.62171 Alpha virt. eigenvalues -- 1.67713 1.71129 1.75447 1.85538 1.90208 Alpha virt. eigenvalues -- 1.91169 1.94125 1.98933 1.99917 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13627 2.20150 2.23353 2.25381 Alpha virt. eigenvalues -- 2.34887 2.35742 2.41827 2.46354 2.51945 Alpha virt. eigenvalues -- 2.59877 2.61719 2.78461 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93623 4.10563 4.12832 4.18610 4.32149 Alpha virt. eigenvalues -- 4.39381 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770391 0.684992 0.388351 -0.041040 0.003960 -0.000045 2 C 0.684992 5.007056 -0.032335 -0.001594 -0.000045 -0.000001 3 C 0.388351 -0.032335 5.054550 0.351920 -0.041034 -0.001592 4 C -0.041040 -0.001594 0.351920 5.054550 0.388355 -0.032337 5 C 0.003960 -0.000045 -0.041034 0.388355 4.770382 0.684989 6 C -0.000045 -0.000001 -0.001592 -0.032337 0.684989 5.007058 7 H 0.367100 -0.047488 -0.056904 -0.002106 0.000030 0.000000 8 H -0.024700 0.365380 0.004903 -0.000103 0.000002 0.000000 9 H -0.035265 0.368712 -0.012414 0.000191 -0.000008 0.000000 10 H -0.032382 0.000813 0.363109 -0.044000 0.000503 0.001649 11 H -0.037955 -0.006774 0.367807 -0.038452 -0.002067 0.000083 12 H 0.000503 0.001650 -0.044009 0.363110 -0.032385 0.000813 13 H -0.002065 0.000083 -0.038446 0.367801 -0.037947 -0.006774 14 H 0.000030 0.000000 -0.002108 -0.056901 0.367100 -0.047488 15 H 0.000002 0.000000 -0.000103 0.004903 -0.024700 0.365379 16 H -0.000008 0.000000 0.000191 -0.012414 -0.035266 0.368714 7 8 9 10 11 12 1 C 0.367100 -0.024700 -0.035265 -0.032382 -0.037955 0.000503 2 C -0.047488 0.365380 0.368712 0.000813 -0.006774 0.001650 3 C -0.056904 0.004903 -0.012414 0.363109 0.367807 -0.044009 4 C -0.002106 -0.000103 0.000191 -0.044000 -0.038452 0.363110 5 C 0.000030 0.000002 -0.000008 0.000503 -0.002067 -0.032385 6 C 0.000000 0.000000 0.000000 0.001649 0.000083 0.000813 7 H 0.610146 -0.008198 0.006120 -0.001950 0.005401 -0.000168 8 H -0.008198 0.568432 -0.043777 -0.000207 0.000054 -0.000051 9 H 0.006120 -0.043777 0.574901 0.000154 0.007095 0.000066 10 H -0.001950 -0.000207 0.000154 0.596247 -0.035490 0.006300 11 H 0.005401 0.000054 0.007095 -0.035490 0.597700 -0.004589 12 H -0.000168 -0.000051 0.000066 0.006300 -0.004589 0.596254 13 H 0.004042 0.000005 0.000020 -0.004592 0.005351 -0.035492 14 H 0.000006 0.000000 0.000000 -0.000168 0.004043 -0.001949 15 H 0.000000 0.000000 0.000000 -0.000051 0.000005 -0.000207 16 H 0.000000 0.000000 0.000000 0.000066 0.000020 0.000154 13 14 15 16 1 C -0.002065 0.000030 0.000002 -0.000008 2 C 0.000083 0.000000 0.000000 0.000000 3 C -0.038446 -0.002108 -0.000103 0.000191 4 C 0.367801 -0.056901 0.004903 -0.012414 5 C -0.037947 0.367100 -0.024700 -0.035266 6 C -0.006774 -0.047488 0.365379 0.368714 7 H 0.004042 0.000006 0.000000 0.000000 8 H 0.000005 0.000000 0.000000 0.000000 9 H 0.000020 0.000000 0.000000 0.000000 10 H -0.004592 -0.000168 -0.000051 0.000066 11 H 0.005351 0.004043 0.000005 0.000020 12 H -0.035492 -0.001949 -0.000207 0.000154 13 H 0.597699 0.005400 0.000054 0.007094 14 H 0.005400 0.610142 -0.008199 0.006120 15 H 0.000054 -0.008199 0.568435 -0.043777 16 H 0.007094 0.006120 -0.043777 0.574901 Mulliken atomic charges: 1 1 C -0.041868 2 C -0.340450 3 C -0.301887 4 C -0.301884 5 C -0.041870 6 C -0.340448 7 H 0.123971 8 H 0.138260 9 H 0.134206 10 H 0.149999 11 H 0.137767 12 H 0.149999 13 H 0.137768 14 H 0.123972 15 H 0.138258 16 H 0.134206 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.082103 2 C -0.067984 3 C -0.014120 4 C -0.014117 5 C 0.082102 6 C -0.067984 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 0.069912 2 C -0.106834 3 C 0.103726 4 C 0.103720 5 C 0.069906 6 C -0.106834 7 H -0.013613 8 H 0.013844 9 H 0.017934 10 H -0.043787 11 H -0.041176 12 H -0.043782 13 H -0.041180 14 H -0.013610 15 H 0.013840 16 H 0.017933 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.056299 2 C -0.075056 3 C 0.018764 4 C 0.018757 5 C 0.056296 6 C -0.075060 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): = 926.2807 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= -38.3807 YY= -35.8023 ZZ= -40.5344 XY= -0.1564 XZ= -1.1415 YZ= -0.4391 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1416 YY= 2.4368 ZZ= -2.2953 XY= -0.1564 XZ= -1.1415 YZ= -0.4391 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 0.0003 ZZZ= 0.0006 XYY= -0.0002 XXY= 0.0003 XXZ= -0.0002 XZZ= 0.0003 YZZ= -0.0004 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5017 YYYY= -100.4576 ZZZZ= -83.7370 XXXY= -8.2888 XXXZ= -27.2871 YYYX= 1.1993 YYYZ= -0.9555 ZZZX= 0.3420 ZZZY= -0.8996 XXYY= -187.1153 XXZZ= -215.9130 YYZZ= -33.4076 XXYZ= -0.2070 YYXZ= -0.4422 ZZXY= -0.0972 N-N= 2.114856176477D+02 E-N=-9.649378029499D+02 KE= 2.322230477155D+02 Exact polarizability: 93.190 7.738 58.614 -10.107 -2.606 38.074 Approx polarizability: 117.306 18.326 87.027 -17.277 -6.653 54.750 Full mass-weighted force constant matrix: Low frequencies --- -9.4321 -0.0006 -0.0005 0.0004 3.4184 13.2082 Low frequencies --- 74.3075 81.0439 121.4302 Diagonal vibrational polarizability: 1.5817459 0.9489605 3.7885197 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 -- 74.3075 81.0439 121.4236 Red. masses -- 2.7379 2.6592 2.4736 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0199 0.1171 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.10 0.05 0.00 -0.05 -0.03 -0.03 0.13 2 6 0.06 0.02 0.22 -0.04 0.18 -0.02 -0.13 0.01 -0.10 3 6 -0.04 -0.01 -0.13 -0.01 -0.18 0.06 -0.06 -0.08 0.11 4 6 -0.04 -0.01 -0.13 -0.01 -0.18 0.06 0.06 0.08 -0.11 5 6 -0.02 0.00 -0.10 0.05 0.00 -0.05 0.03 0.03 -0.13 6 6 0.06 0.02 0.22 -0.04 0.18 -0.02 0.13 -0.01 0.10 7 1 -0.07 -0.01 -0.31 0.19 -0.01 -0.17 0.06 -0.02 0.29 8 1 0.07 0.03 0.26 0.02 0.32 -0.11 -0.11 0.06 -0.13 9 1 0.11 0.03 0.44 -0.18 0.19 0.11 -0.23 0.01 -0.27 10 1 -0.05 -0.03 -0.14 0.05 -0.30 0.05 -0.19 -0.25 0.02 11 1 -0.04 -0.01 -0.11 -0.11 -0.17 0.16 -0.06 -0.08 0.29 12 1 -0.05 -0.03 -0.14 0.05 -0.30 0.05 0.19 0.25 -0.02 13 1 -0.04 -0.01 -0.11 -0.11 -0.17 0.16 0.06 0.08 -0.29 14 1 -0.07 -0.01 -0.31 0.19 -0.01 -0.17 -0.06 0.02 -0.29 15 1 0.07 0.03 0.26 0.02 0.32 -0.11 0.11 -0.06 0.13 16 1 0.11 0.03 0.44 -0.18 0.19 0.11 0.23 -0.01 0.27 4 5 6 A A A Frequencies -- 220.6738 348.8617 394.4900 Red. masses -- 1.7641 2.4940 1.9820 Frc consts -- 0.0506 0.1788 0.1817 IR Inten -- 0.1573 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.10 0.17 -0.01 0.04 -0.02 0.15 0.01 2 6 -0.01 0.05 0.03 0.16 0.00 -0.02 0.08 -0.05 -0.03 3 6 -0.02 -0.04 -0.13 0.07 -0.09 0.00 -0.06 0.04 0.07 4 6 -0.02 -0.04 -0.13 -0.07 0.09 0.00 0.06 -0.04 -0.07 5 6 0.04 -0.01 0.10 -0.17 0.01 -0.04 0.02 -0.15 -0.01 6 6 -0.01 0.05 0.03 -0.16 0.00 0.02 -0.08 0.05 0.03 7 1 0.17 0.00 0.41 0.30 0.00 0.29 -0.12 0.14 -0.10 8 1 0.08 0.12 0.26 0.21 0.01 0.18 -0.08 -0.30 -0.12 9 1 -0.17 0.03 -0.27 0.11 -0.01 -0.28 0.38 -0.06 0.01 10 1 -0.10 0.04 -0.13 0.11 -0.22 -0.02 -0.09 -0.17 0.01 11 1 -0.03 -0.04 -0.20 0.06 -0.08 0.16 -0.23 0.06 0.23 12 1 -0.10 0.04 -0.13 -0.11 0.22 0.02 0.09 0.17 -0.01 13 1 -0.03 -0.04 -0.20 -0.06 0.08 -0.16 0.23 -0.06 -0.23 14 1 0.17 0.00 0.41 -0.30 0.00 -0.29 0.12 -0.14 0.10 15 1 0.08 0.12 0.26 -0.21 -0.01 -0.18 0.08 0.30 0.12 16 1 -0.17 0.03 -0.27 -0.11 0.01 0.28 -0.38 0.06 -0.01 7 8 9 A A A Frequencies -- 462.2994 625.6951 669.5219 Red. masses -- 1.9606 1.5556 1.4846 Frc consts -- 0.2469 0.3588 0.3921 IR Inten -- 2.8987 0.0000 20.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.08 -0.03 0.11 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 0.01 0.04 -0.03 -0.03 -0.05 4 6 -0.10 -0.06 0.01 -0.03 -0.01 -0.04 -0.03 -0.03 -0.05 5 6 0.00 0.13 0.00 -0.08 0.03 -0.11 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 0.04 0.13 0.09 0.03 -0.05 -0.23 -0.01 0.00 -0.21 8 1 0.00 -0.26 0.11 -0.05 0.05 -0.49 -0.13 -0.05 -0.47 9 1 0.33 -0.04 -0.18 0.06 0.03 0.31 0.14 0.02 0.28 10 1 -0.06 -0.28 -0.03 -0.09 0.19 0.05 -0.18 0.13 -0.05 11 1 -0.30 -0.04 0.19 0.11 0.00 -0.11 -0.06 -0.03 -0.19 12 1 -0.06 -0.28 -0.03 0.09 -0.19 -0.05 -0.18 0.13 -0.05 13 1 -0.30 -0.04 0.19 -0.11 0.00 0.11 -0.06 -0.03 -0.19 14 1 0.04 0.13 0.09 -0.03 0.05 0.23 -0.01 0.00 -0.21 15 1 0.00 -0.25 0.11 0.05 -0.05 0.49 -0.13 -0.05 -0.47 16 1 0.33 -0.04 -0.18 -0.06 -0.03 -0.31 0.14 0.02 0.28 10 11 12 A A A Frequencies -- 788.4065 938.1135 938.4739 Red. masses -- 1.2172 2.0049 1.3480 Frc consts -- 0.4458 1.0396 0.6995 IR Inten -- 4.0287 11.8469 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 -0.06 0.06 0.04 0.02 -0.01 0.02 2 6 -0.02 -0.01 0.00 -0.11 0.03 -0.03 -0.01 -0.02 -0.11 3 6 0.04 0.05 -0.06 0.13 -0.06 -0.04 -0.01 0.03 0.02 4 6 0.04 0.05 -0.06 0.13 -0.06 -0.04 0.01 -0.03 -0.02 5 6 0.01 -0.01 0.04 -0.06 0.06 0.04 -0.02 0.01 -0.02 6 6 -0.02 -0.01 0.00 -0.11 0.03 -0.03 0.01 0.02 0.11 7 1 -0.09 -0.01 0.00 0.04 0.06 -0.02 -0.05 -0.01 0.00 8 1 0.00 0.06 -0.10 -0.24 -0.33 0.30 0.20 0.12 0.46 9 1 -0.10 -0.01 0.05 0.32 0.02 0.16 0.02 0.01 0.46 10 1 -0.16 -0.40 -0.23 0.15 -0.08 -0.04 -0.02 0.00 0.01 11 1 0.05 0.06 0.45 0.17 -0.07 -0.04 -0.05 0.03 0.04 12 1 -0.16 -0.40 -0.23 0.15 -0.08 -0.04 0.02 0.00 -0.01 13 1 0.05 0.06 0.45 0.17 -0.07 -0.04 0.05 -0.03 -0.04 14 1 -0.09 -0.01 0.00 0.04 0.06 -0.02 0.05 0.01 0.00 15 1 0.00 0.06 -0.10 -0.24 -0.33 0.30 -0.20 -0.12 -0.46 16 1 -0.10 -0.01 0.05 0.32 0.02 0.16 -0.02 -0.01 -0.46 13 14 15 A A A Frequencies -- 939.9876 941.3837 1002.1697 Red. masses -- 1.4219 1.4207 1.8523 Frc consts -- 0.7402 0.7418 1.0961 IR Inten -- 61.7977 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.02 0.02 0.03 0.02 -0.05 -0.06 2 6 0.00 0.02 0.12 -0.06 0.05 -0.02 0.06 0.01 0.00 3 6 0.04 -0.02 -0.01 0.00 -0.10 -0.04 -0.15 -0.02 0.08 4 6 0.04 -0.02 -0.01 0.00 0.10 0.04 0.15 0.02 -0.08 5 6 -0.03 0.02 -0.03 0.02 -0.02 -0.03 -0.02 0.05 0.06 6 6 0.00 0.02 0.12 0.06 -0.05 0.02 -0.06 -0.01 0.00 7 1 0.02 0.02 0.01 0.23 0.02 -0.07 0.14 -0.06 -0.20 8 1 -0.22 -0.14 -0.42 -0.21 -0.31 0.18 0.14 0.08 0.15 9 1 -0.03 -0.02 -0.47 0.38 0.03 0.06 -0.02 0.00 -0.24 10 1 0.07 -0.02 0.00 -0.03 0.11 0.00 -0.38 0.31 0.09 11 1 0.06 -0.02 -0.02 0.19 -0.12 -0.18 -0.03 -0.04 -0.22 12 1 0.07 -0.02 0.00 0.04 -0.11 0.00 0.38 -0.31 -0.09 13 1 0.06 -0.02 -0.02 -0.19 0.12 0.18 0.03 0.04 0.22 14 1 0.02 0.02 0.01 -0.23 -0.02 0.07 -0.14 0.06 0.20 15 1 -0.22 -0.14 -0.43 0.21 0.31 -0.18 -0.14 -0.08 -0.15 16 1 -0.03 -0.02 -0.47 -0.38 -0.03 -0.06 0.02 0.00 0.24 16 17 18 A A A Frequencies -- 1033.8896 1035.8636 1042.6089 Red. masses -- 2.4983 1.0876 1.3197 Frc consts -- 1.5734 0.6876 0.8452 IR Inten -- 0.0000 19.7158 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.02 -0.01 0.05 -0.02 -0.01 -0.09 2 6 -0.03 0.02 0.01 0.00 0.01 -0.01 0.01 0.01 0.01 3 6 0.15 0.07 0.20 -0.01 0.00 0.01 0.00 0.01 0.07 4 6 -0.15 -0.07 -0.20 -0.01 0.00 0.01 0.00 -0.01 -0.07 5 6 0.02 -0.01 0.02 0.02 -0.01 0.05 0.02 0.01 0.09 6 6 0.03 -0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 7 1 -0.04 0.00 -0.22 -0.05 -0.04 -0.54 0.20 0.02 0.55 8 1 -0.03 -0.09 0.26 0.03 -0.03 0.24 -0.05 -0.02 -0.18 9 1 0.02 0.00 -0.27 -0.02 -0.01 -0.34 0.10 0.02 0.27 10 1 0.15 0.17 0.23 -0.11 0.05 -0.01 -0.03 0.09 0.08 11 1 0.34 0.04 0.11 0.08 -0.01 0.03 0.05 0.00 -0.06 12 1 -0.15 -0.17 -0.23 -0.11 0.05 -0.01 0.03 -0.09 -0.08 13 1 -0.35 -0.04 -0.11 0.08 -0.01 0.03 -0.05 0.00 0.06 14 1 0.04 0.00 0.22 -0.05 -0.04 -0.54 -0.20 -0.02 -0.55 15 1 0.03 0.09 -0.26 0.03 -0.03 0.24 0.05 0.02 0.18 16 1 -0.02 0.00 0.27 -0.02 -0.01 -0.34 -0.10 -0.02 -0.27 19 20 21 A A A Frequencies -- 1068.1237 1203.2251 1250.6274 Red. masses -- 1.3464 2.0968 1.4148 Frc consts -- 0.9051 1.7885 1.3038 IR Inten -- 9.5926 0.0000 0.5886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.04 -0.06 0.13 0.01 0.06 -0.08 0.02 2 6 0.01 -0.05 0.00 0.05 -0.06 -0.01 -0.04 0.03 0.01 3 6 0.06 -0.04 -0.02 0.02 -0.15 0.02 -0.03 0.07 -0.03 4 6 0.06 -0.04 -0.02 -0.02 0.15 -0.02 -0.03 0.07 -0.03 5 6 -0.02 0.07 0.04 0.06 -0.13 -0.01 0.06 -0.08 0.02 6 6 0.01 -0.05 0.00 -0.05 0.06 0.01 -0.04 0.03 0.01 7 1 -0.40 0.07 -0.09 -0.29 0.13 0.06 0.07 -0.08 -0.06 8 1 0.13 0.17 0.00 0.18 0.21 -0.06 -0.13 -0.14 0.00 9 1 -0.29 -0.04 -0.01 -0.26 -0.03 0.07 0.14 0.02 -0.02 10 1 0.30 -0.06 0.05 0.07 0.15 0.11 0.45 -0.11 0.08 11 1 -0.27 -0.01 -0.13 0.24 -0.17 -0.25 -0.42 0.11 0.03 12 1 0.30 -0.06 0.05 -0.07 -0.15 -0.11 0.45 -0.11 0.08 13 1 -0.27 -0.01 -0.13 -0.24 0.17 0.25 -0.42 0.11 0.03 14 1 -0.40 0.07 -0.09 0.29 -0.13 -0.06 0.07 -0.08 -0.06 15 1 0.13 0.17 0.00 -0.18 -0.21 0.06 -0.13 -0.14 0.00 16 1 -0.29 -0.04 -0.01 0.26 0.03 -0.07 0.14 0.02 -0.02 22 23 24 A A A Frequencies -- 1289.1738 1323.3412 1338.6666 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2536 1.1435 1.3308 IR Inten -- 6.4556 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 0.02 0.01 0.01 -0.02 0.06 0.00 2 6 -0.01 0.03 0.00 -0.02 -0.03 0.01 -0.01 -0.07 0.01 3 6 0.08 0.01 0.04 -0.03 -0.02 0.03 0.01 0.04 -0.02 4 6 0.08 0.01 0.04 0.03 0.02 -0.03 -0.01 -0.04 0.02 5 6 0.02 -0.03 -0.03 -0.02 -0.01 -0.01 0.02 -0.06 0.00 6 6 -0.01 0.03 0.00 0.02 0.03 -0.01 0.01 0.07 -0.01 7 1 -0.18 -0.03 0.07 0.26 0.01 -0.10 0.53 0.07 -0.13 8 1 -0.06 -0.08 0.07 -0.04 -0.06 0.01 0.03 0.02 -0.01 9 1 0.07 0.02 -0.04 -0.14 -0.03 0.04 -0.25 -0.06 0.07 10 1 -0.44 0.03 -0.11 0.45 0.03 0.20 -0.18 -0.04 -0.10 11 1 -0.45 0.05 -0.14 -0.35 0.01 -0.15 0.23 0.02 0.14 12 1 -0.44 0.03 -0.11 -0.45 -0.03 -0.20 0.18 0.04 0.10 13 1 -0.45 0.05 -0.14 0.35 -0.01 0.15 -0.23 -0.02 -0.14 14 1 -0.18 -0.03 0.07 -0.26 -0.01 0.10 -0.53 -0.07 0.13 15 1 -0.06 -0.08 0.07 0.04 0.06 -0.01 -0.03 -0.02 0.01 16 1 0.07 0.02 -0.04 0.14 0.03 -0.04 0.25 0.06 -0.07 25 26 27 A A A Frequencies -- 1342.6089 1384.5310 1473.7740 Red. masses -- 1.2415 1.4049 1.1814 Frc consts -- 1.3185 1.5867 1.5119 IR Inten -- 1.3931 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.01 -0.01 -0.02 0.02 -0.07 -0.01 0.02 2 6 -0.03 -0.07 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.01 3 6 0.03 0.02 0.01 -0.12 0.03 -0.02 0.03 0.01 0.01 4 6 0.03 0.02 0.01 0.12 -0.03 0.02 -0.03 -0.01 -0.01 5 6 0.01 0.06 -0.01 0.01 0.02 -0.02 0.07 0.01 -0.02 6 6 -0.03 -0.07 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.01 7 1 0.55 0.06 -0.15 0.00 -0.02 0.01 0.17 -0.01 -0.06 8 1 -0.03 -0.06 0.02 0.07 0.11 -0.05 0.22 0.40 -0.08 9 1 -0.30 -0.06 0.08 0.14 0.01 -0.01 0.39 -0.03 -0.11 10 1 -0.07 0.00 -0.03 0.41 0.00 0.14 0.01 -0.17 -0.05 11 1 -0.21 0.05 -0.03 0.45 -0.02 0.21 -0.09 0.01 -0.19 12 1 -0.07 0.00 -0.03 -0.41 0.00 -0.14 -0.01 0.17 0.05 13 1 -0.21 0.05 -0.03 -0.45 0.02 -0.21 0.09 -0.01 0.19 14 1 0.55 0.06 -0.15 0.00 0.02 -0.01 -0.17 0.01 0.06 15 1 -0.03 -0.06 0.02 -0.07 -0.11 0.05 -0.22 -0.40 0.08 16 1 -0.30 -0.06 0.08 -0.14 -0.01 0.01 -0.39 0.03 0.11 28 29 30 A A A Frequencies -- 1476.1952 1509.2309 1523.6679 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4901 1.5141 IR Inten -- 1.5107 0.0000 5.6269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 2 6 -0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 3 6 0.03 0.01 0.01 0.03 -0.04 -0.04 0.02 -0.04 -0.05 4 6 0.03 0.01 0.01 -0.03 0.04 0.04 0.02 -0.04 -0.05 5 6 -0.07 -0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 6 6 -0.02 -0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 7 1 0.20 -0.01 -0.06 0.05 0.00 0.00 0.02 0.00 0.02 8 1 0.23 0.42 -0.08 0.07 0.12 -0.03 0.04 0.08 -0.02 9 1 0.41 -0.03 -0.11 0.12 -0.01 -0.02 0.08 -0.01 -0.01 10 1 0.01 -0.11 -0.04 -0.02 0.47 0.09 0.00 0.48 0.10 11 1 -0.08 0.02 -0.11 -0.20 0.01 0.44 -0.16 0.00 0.46 12 1 0.01 -0.11 -0.04 0.02 -0.47 -0.09 0.00 0.48 0.10 13 1 -0.08 0.02 -0.11 0.20 -0.01 -0.44 -0.16 0.00 0.46 14 1 0.20 -0.01 -0.06 -0.05 0.00 0.00 0.02 0.00 0.02 15 1 0.23 0.42 -0.08 -0.07 -0.12 0.03 0.04 0.08 -0.02 16 1 0.41 -0.03 -0.11 -0.12 0.01 0.02 0.08 -0.01 -0.01 31 32 33 A A A Frequencies -- 1731.0983 1734.3377 3021.8848 Red. masses -- 4.4522 4.5019 1.0619 Frc consts -- 7.8609 7.9784 5.7131 IR Inten -- 0.0000 18.1259 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.10 0.08 0.27 0.10 -0.08 0.00 0.00 0.00 2 6 0.23 0.12 -0.07 -0.22 -0.12 0.07 0.00 0.00 0.00 3 6 0.04 0.01 -0.01 -0.05 0.00 0.01 0.01 -0.01 -0.05 4 6 -0.04 -0.01 0.01 -0.05 0.00 0.01 -0.01 0.01 0.05 5 6 0.26 0.10 -0.08 0.27 0.10 -0.08 0.00 0.00 0.00 6 6 -0.23 -0.12 0.07 -0.22 -0.12 0.07 0.00 0.00 0.00 7 1 0.25 -0.13 -0.06 -0.26 0.13 0.06 0.00 0.02 0.00 8 1 0.02 -0.32 0.00 -0.03 0.32 -0.01 0.00 0.00 0.00 9 1 -0.31 0.18 0.07 0.30 -0.17 -0.07 0.00 -0.01 0.00 10 1 0.10 -0.03 0.01 -0.07 0.03 0.01 -0.18 -0.16 0.58 11 1 -0.11 0.02 0.02 0.13 -0.02 -0.01 0.04 0.32 -0.02 12 1 -0.10 0.03 -0.01 -0.07 0.03 0.01 0.18 0.16 -0.58 13 1 0.11 -0.02 -0.02 0.13 -0.02 -0.01 -0.04 -0.32 0.02 14 1 -0.25 0.13 0.06 -0.26 0.13 0.06 0.00 -0.02 0.00 15 1 -0.02 0.32 0.00 -0.03 0.32 -0.01 0.00 0.00 0.00 16 1 0.31 -0.18 -0.07 0.30 -0.17 -0.07 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3031.4926 3060.3348 3080.2874 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7463 6.0607 6.1637 IR Inten -- 53.5789 0.0000 35.7678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 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 0.02 -0.01 -0.06 0.03 4 6 0.01 -0.02 -0.04 0.01 0.06 -0.02 -0.01 -0.06 0.03 5 6 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 -0.17 -0.15 0.55 0.09 0.07 -0.29 0.11 0.08 -0.34 11 1 0.04 0.38 -0.02 0.06 0.63 -0.01 0.06 0.58 -0.01 12 1 -0.17 -0.15 0.55 -0.09 -0.07 0.29 0.11 0.08 -0.34 13 1 0.04 0.38 -0.02 -0.06 -0.63 0.01 0.06 0.58 -0.01 14 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3135.7970 3136.8908 3155.4144 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2769 6.2811 6.2549 IR Inten -- 0.0059 56.1826 14.7057 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 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 0.00 0.00 5 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 7 1 -0.01 0.67 -0.03 -0.01 0.68 -0.03 0.00 -0.16 0.01 8 1 0.14 -0.08 -0.03 0.14 -0.08 -0.03 0.34 -0.21 -0.08 9 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 0.55 -0.03 10 1 0.01 0.01 -0.03 0.02 0.01 -0.05 -0.01 0.00 0.01 11 1 0.00 0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 12 1 -0.01 -0.01 0.03 0.02 0.01 -0.05 -0.01 0.00 0.01 13 1 0.00 -0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 14 1 0.01 -0.68 0.03 -0.01 0.66 -0.03 0.00 -0.16 0.01 15 1 -0.14 0.09 0.03 0.14 -0.08 -0.03 0.34 -0.21 -0.08 16 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 0.56 -0.03 40 41 42 A A A Frequencies -- 3155.6721 3233.8050 3233.8322 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2575 6.8731 6.8733 IR Inten -- 0.0008 0.0101 45.4725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.04 0.03 -0.01 -0.04 0.06 0.01 -0.04 0.06 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 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.03 -0.03 0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 7 1 0.00 0.17 -0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 8 1 -0.34 0.21 0.08 0.48 -0.27 -0.11 0.46 -0.26 -0.11 9 1 -0.01 -0.56 0.03 -0.02 -0.43 0.03 -0.02 -0.42 0.02 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 14 1 0.00 -0.17 0.01 0.00 0.07 0.00 0.00 -0.08 0.00 15 1 0.34 -0.20 -0.08 -0.47 0.26 0.11 0.48 -0.27 -0.11 16 1 0.01 0.55 -0.03 0.02 0.42 -0.02 -0.02 -0.43 0.03 ------------------- - 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 -- 110.866531352.112681373.13435 X 0.99998 0.00351 -0.00545 Y -0.00345 0.99993 0.01128 Z 0.00549 -0.01126 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78124 0.06406 0.06308 Rotational constants (GHZ): 16.27850 1.33476 1.31432 Zero-point vibrational energy 374151.4 (Joules/Mol) 89.42433 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.91 116.60 174.70 317.50 501.93 (Kelvin) 567.58 665.14 900.23 963.29 1134.34 1349.73 1350.25 1352.43 1354.44 1441.90 1487.53 1490.37 1500.08 1536.79 1731.17 1799.37 1854.83 1903.99 1926.04 1931.71 1992.03 2120.43 2123.91 2171.44 2192.22 2490.66 2495.32 4347.81 4361.64 4403.13 4431.84 4511.71 4513.28 4539.93 4540.30 4652.72 4652.76 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.149853 Thermal correction to Enthalpy= 0.150797 Thermal correction to Gibbs Free Energy= 0.110934 Sum of electronic and zero-point Energies= -234.469204 Sum of electronic and thermal Energies= -234.461857 Sum of electronic and thermal Enthalpies= -234.460913 Sum of electronic and thermal Free Energies= -234.500777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.460 83.900 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.257 19.498 17.947 Vibration 1 0.599 1.966 4.036 Vibration 2 0.600 1.962 3.865 Vibration 3 0.609 1.931 3.078 Vibration 4 0.647 1.810 1.954 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.983 Vibration 7 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.942160D-51 -51.025875 -117.491420 Total V=0 0.333070D+15 14.522536 33.439374 Vib (Bot) 0.198480D-63 -63.702282 -146.679925 Vib (Bot) 1 0.277386D+01 0.443085 1.020240 Vib (Bot) 2 0.254072D+01 0.404957 0.932448 Vib (Bot) 3 0.168246D+01 0.225943 0.520254 Vib (Bot) 4 0.896109D+00 -0.047639 -0.109693 Vib (Bot) 5 0.529252D+00 -0.276338 -0.636291 Vib (Bot) 6 0.453629D+00 -0.343299 -0.790475 Vib (Bot) 7 0.367217D+00 -0.435077 -1.001802 Vib (V=0) 0.701664D+02 1.846129 4.250869 Vib (V=0) 1 0.331856D+01 0.520950 1.199532 Vib (V=0) 2 0.308945D+01 0.489882 1.127994 Vib (V=0) 3 0.225518D+01 0.353181 0.813230 Vib (V=0) 4 0.152616D+01 0.183601 0.422757 Vib (V=0) 5 0.122808D+01 0.089228 0.205456 Vib (V=0) 6 0.117511D+01 0.070080 0.161366 Vib (V=0) 7 0.112036D+01 0.049358 0.113651 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162409D+06 5.210610 11.997872 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001429 -0.000005650 -0.000012509 2 6 0.000000419 0.000001631 -0.000005590 3 6 -0.000006363 0.000011020 -0.000006603 4 6 0.000007151 -0.000003519 0.000013527 5 6 -0.000003761 -0.000001641 0.000004170 6 6 0.000002734 -0.000004079 0.000002848 7 1 -0.000002255 0.000000040 -0.000005615 8 1 0.000000718 0.000000755 -0.000001836 9 1 0.000000447 0.000002045 0.000000662 10 1 0.000000642 0.000004295 0.000004415 11 1 0.000004466 0.000002719 0.000002954 12 1 -0.000002095 -0.000002407 -0.000001500 13 1 0.000000232 -0.000000070 -0.000005387 14 1 -0.000001715 -0.000002781 0.000006967 15 1 0.000001132 -0.000000772 0.000005590 16 1 -0.000000324 -0.000001586 -0.000002093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013527 RMS 0.000004574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009684 RMS 0.000002237 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 --- 0.00230 0.00235 0.00282 0.01867 0.01877 Eigenvalues --- 0.03146 0.03169 0.03844 0.03906 0.03984 Eigenvalues --- 0.04388 0.04519 0.04523 0.07902 0.07984 Eigenvalues --- 0.10103 0.10847 0.10910 0.11364 0.11496 Eigenvalues --- 0.12495 0.13286 0.14133 0.15505 0.16975 Eigenvalues --- 0.17206 0.20679 0.26675 0.30591 0.31577 Eigenvalues --- 0.32729 0.32864 0.33623 0.33967 0.34971 Eigenvalues --- 0.34987 0.35861 0.35869 0.36363 0.36370 Eigenvalues --- 0.64225 0.642551000.000001000.000001000.00000 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= 71.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022706 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51997 0.00000 0.00000 0.00000 0.00000 2.51997 R2 2.84260 0.00000 0.00000 0.00000 0.00000 2.84261 R3 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R4 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R5 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R6 2.92543 0.00001 0.00000 0.00006 0.00006 2.92549 R7 2.07815 0.00000 0.00000 -0.00002 -0.00002 2.07813 R8 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R9 2.84262 0.00000 0.00000 -0.00001 -0.00001 2.84261 R10 2.07815 0.00000 0.00000 -0.00001 -0.00001 2.07813 R11 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07484 R12 2.51996 0.00000 0.00000 0.00001 0.00001 2.51997 R13 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R14 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R15 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 A1 2.18665 0.00000 0.00000 -0.00002 -0.00002 2.18663 A2 2.07673 0.00000 0.00000 0.00000 0.00000 2.07672 A3 2.01973 0.00000 0.00000 0.00002 0.00002 2.01975 A4 2.12713 0.00000 0.00000 0.00000 0.00000 2.12713 A5 2.12317 0.00000 0.00000 0.00000 0.00000 2.12318 A6 2.03287 0.00000 0.00000 0.00000 0.00000 2.03287 A7 1.96646 0.00000 0.00000 -0.00002 -0.00002 1.96645 A8 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A9 1.91516 0.00000 0.00000 0.00005 0.00005 1.91521 A10 1.88830 0.00000 0.00000 -0.00003 -0.00003 1.88827 A11 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A12 1.86156 0.00000 0.00000 0.00002 0.00002 1.86158 A13 1.96648 0.00000 0.00000 -0.00004 -0.00004 1.96644 A14 1.88827 0.00000 0.00000 0.00000 0.00000 1.88827 A15 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A16 1.91614 0.00000 0.00000 0.00003 0.00003 1.91617 A17 1.91523 0.00000 0.00000 -0.00001 -0.00001 1.91521 A18 1.86154 0.00000 0.00000 0.00005 0.00005 1.86158 A19 2.18663 0.00000 0.00000 0.00000 0.00000 2.18663 A20 2.01976 0.00000 0.00000 -0.00001 -0.00001 2.01975 A21 2.07671 0.00000 0.00000 0.00001 0.00001 2.07672 A22 2.12713 0.00000 0.00000 0.00000 0.00000 2.12713 A23 2.12317 0.00000 0.00000 0.00000 0.00000 2.12318 A24 2.03287 0.00000 0.00000 0.00000 0.00000 2.03287 D1 -3.13434 0.00000 0.00000 0.00017 0.00017 -3.13417 D2 0.01250 0.00000 0.00000 0.00009 0.00009 0.01260 D3 -0.00679 0.00000 0.00000 0.00003 0.00003 -0.00675 D4 3.14006 0.00000 0.00000 -0.00004 -0.00004 3.14001 D5 2.06998 0.00000 0.00000 -0.00032 -0.00032 2.06966 D6 -2.10739 0.00000 0.00000 -0.00038 -0.00038 -2.10777 D7 -0.06678 0.00000 0.00000 -0.00033 -0.00033 -0.06710 D8 -1.05798 0.00000 0.00000 -0.00019 -0.00019 -1.05817 D9 1.04783 0.00000 0.00000 -0.00024 -0.00024 1.04759 D10 3.08845 0.00000 0.00000 -0.00019 -0.00019 3.08825 D11 -3.14135 0.00000 0.00000 -0.00024 -0.00024 -3.14159 D12 -1.01969 0.00000 0.00000 -0.00023 -0.00023 -1.01992 D13 1.00381 0.00000 0.00000 -0.00019 -0.00019 1.00362 D14 1.02013 0.00000 0.00000 -0.00021 -0.00021 1.01992 D15 -3.14140 0.00000 0.00000 -0.00020 -0.00020 -3.14159 D16 -1.11790 0.00000 0.00000 -0.00015 -0.00015 -1.11805 D17 -1.00341 0.00000 0.00000 -0.00021 -0.00021 -1.00362 D18 1.11824 0.00000 0.00000 -0.00019 -0.00019 1.11805 D19 -3.14144 0.00000 0.00000 -0.00015 -0.00015 -3.14159 D20 -2.07002 0.00000 0.00000 0.00036 0.00036 -2.06966 D21 1.05787 0.00000 0.00000 0.00030 0.00030 1.05817 D22 2.10740 0.00000 0.00000 0.00037 0.00037 2.10777 D23 -1.04789 0.00000 0.00000 0.00030 0.00030 -1.04759 D24 0.06680 0.00000 0.00000 0.00030 0.00030 0.06710 D25 -3.08849 0.00000 0.00000 0.00024 0.00024 -3.08825 D26 3.13422 0.00000 0.00000 -0.00005 -0.00005 3.13417 D27 -0.01257 0.00000 0.00000 -0.00002 -0.00002 -0.01260 D28 0.00674 0.00000 0.00000 0.00001 0.00001 0.00675 D29 -3.14006 0.00000 0.00000 0.00004 0.00004 -3.14001 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000742 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-3.502229D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0885 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5481 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0997 -DE/DX = 0.0 ! ! R8 R(3,11) 1.098 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5042 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0997 -DE/DX = 0.0 ! ! R11 R(4,13) 1.098 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3335 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.2858 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9876 -DE/DX = 0.0 ! ! A3 A(3,1,7) 115.7221 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.8755 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.6489 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.4749 -DE/DX = 0.0 ! ! A7 A(1,3,4) 112.67 -DE/DX = 0.0 ! ! A8 A(1,3,10) 109.7885 -DE/DX = 0.0 ! ! A9 A(1,3,11) 109.7308 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.1917 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.6109 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.6596 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6712 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.19 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.6111 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.7865 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.7343 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.6581 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.2849 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.7238 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.9868 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8754 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.6488 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4751 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -179.5845 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 0.7163 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) -0.3889 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 179.9119 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 118.6013 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) -120.7446 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) -3.826 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) -60.6177 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) 60.0364 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) 176.955 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -179.986 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -58.4241 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) 57.5139 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 58.4493 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -179.9888 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -64.0509 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -57.4912 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 64.0707 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -179.9914 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -118.6035 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 60.6116 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 120.7451 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -60.0398 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 3.8274 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -176.9575 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 179.5777 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -0.7205 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.3861 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.912 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|20-Mar-2011|0||#N Geom= AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq||Anti_2_DFT _OPTFREQ_kga08||0,1|C,-1.8812437158,-0.4454715472,-0.1483919034|C,-2.9 983345691,0.2254660318,0.134800237|C,-0.5595267718,0.1783367956,-0.504 2929779|C,0.5595169798,-0.1785754569,0.5041096607|C,1.881174632,0.4454 975373,0.1484159929|C,2.9983829095,-0.2252396345,-0.134772402|H,-1.896 4099786,-1.5367110815,-0.114512555|H,-3.9237582914,-0.2831606424,0.391 967382|H,-3.0316530356,1.3133018483,0.1155757655|H,-0.2440941363,-0.16 1207123,-1.5015774065|H,-0.6683935007,1.269301346,-0.5630698071|H,0.24 39697878,0.160797489,1.501411862|H,0.6684919494,-1.2695377481,0.562774 1881|H,1.8961862479,1.5367450292,0.1146259697|H,3.9237283215,0.2835535 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THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 8 minutes 11.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 14:34:07 2011.