Entering Link 1 = C:\G03W\l1.exe PID= 4884. 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 11-Nov-2010 ****************************************** %chk=C:\g03w\Scratch\try5.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 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; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- try 6 syn2 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 H 4 B5 1 A4 3 D3 0 C 1 B6 4 A5 6 D4 0 H 7 B7 1 A6 4 D5 0 C 4 B8 1 A7 7 D6 0 H 9 B9 4 A8 1 D7 0 C 7 B10 1 A9 4 D8 0 H 11 B11 7 A10 1 D9 0 H 11 B12 7 A11 1 D10 0 C 9 B13 4 A12 1 D11 0 H 14 B14 9 A13 4 D12 0 H 14 B15 9 A14 4 D13 0 Variables: B1 1.08695 B2 1.08495 B3 1.55086 B4 1.08695 B5 1.08495 B6 1.5083 B7 1.07683 B8 1.5083 B9 1.07683 B10 1.31565 B11 1.07459 B12 1.07329 B13 1.31565 B14 1.07459 B15 1.07329 A1 107.45852 A2 109.54928 A3 108.38992 A4 109.54928 A5 112.0426 A6 115.31748 A7 112.0426 A8 115.31748 A9 124.97696 A10 121.86267 A11 121.83906 A12 124.97696 A13 121.86267 A14 121.83906 D1 -117.55651 D2 62.51257 D3 179.48448 D4 -58.17225 D5 56.10264 D6 64.17101 D7 -63.89736 D8 -123.93243 D9 0.32805 D10 -179.85045 D11 116.06756 D12 0.32805 D13 -179.85045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 estimate D2E/DX2 ! ! R2 R(1,3) 1.0849 estimate D2E/DX2 ! ! R3 R(1,4) 1.5509 estimate D2E/DX2 ! ! R4 R(1,7) 1.5083 estimate D2E/DX2 ! ! R5 R(4,5) 1.087 estimate D2E/DX2 ! ! R6 R(4,6) 1.0849 estimate D2E/DX2 ! ! R7 R(4,9) 1.5083 estimate D2E/DX2 ! ! R8 R(7,8) 1.0768 estimate D2E/DX2 ! ! R9 R(7,11) 1.3157 estimate D2E/DX2 ! ! R10 R(9,10) 1.0768 estimate D2E/DX2 ! ! R11 R(9,14) 1.3157 estimate D2E/DX2 ! ! R12 R(11,12) 1.0746 estimate D2E/DX2 ! ! R13 R(11,13) 1.0733 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.4585 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3899 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.2966 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.5493 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.9816 estimate D2E/DX2 ! ! A6 A(4,1,7) 112.0426 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.3899 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.5493 estimate D2E/DX2 ! ! A9 A(1,4,9) 112.0426 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.4585 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.2966 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.9816 estimate D2E/DX2 ! ! A13 A(1,7,8) 115.3175 estimate D2E/DX2 ! ! A14 A(1,7,11) 124.977 estimate D2E/DX2 ! ! A15 A(8,7,11) 119.7055 estimate D2E/DX2 ! ! A16 A(4,9,10) 115.3175 estimate D2E/DX2 ! ! A17 A(4,9,14) 124.977 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.7055 estimate D2E/DX2 ! ! A19 A(7,11,12) 121.8627 estimate D2E/DX2 ! ! A20 A(7,11,13) 121.8391 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.2981 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8627 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8391 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2981 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -54.4593 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 62.5126 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -175.1442 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 62.5126 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 179.4845 estimate D2E/DX2 ! ! D6 D(3,1,4,9) -58.1723 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -175.1442 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -58.1723 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 64.171 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -64.0552 estimate D2E/DX2 ! ! D11 D(2,1,7,11) 115.9097 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 178.1994 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -1.8357 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 56.1026 estimate D2E/DX2 ! ! D15 D(4,1,7,11) -123.9324 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -63.8974 estimate D2E/DX2 ! ! D17 D(1,4,9,14) 116.0676 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 175.9448 estimate D2E/DX2 ! ! D19 D(5,4,9,14) -4.0903 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 58.1994 estimate D2E/DX2 ! ! D21 D(6,4,9,14) -121.8357 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 0.3281 estimate D2E/DX2 ! ! D23 D(1,7,11,13) -179.8504 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -179.7085 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 0.113 estimate D2E/DX2 ! ! D26 D(4,9,14,15) 0.3281 estimate D2E/DX2 ! ! D27 D(4,9,14,16) -179.8504 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -179.7085 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.113 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.086953 3 1 0 1.034970 0.000000 -0.325501 4 6 0 -0.697880 -1.295662 -0.489268 5 1 0 -0.202969 -2.146681 -0.028511 6 1 0 -1.730368 -1.299930 -0.156004 7 6 0 -0.697062 1.241225 -0.498430 8 1 0 -1.741970 1.314282 -0.248660 9 6 0 -0.640008 -1.437775 -1.989742 10 1 0 -1.163517 -0.677898 -2.544791 11 6 0 -0.123929 2.200955 -1.192243 12 1 0 0.914858 2.161447 -1.464466 13 1 0 -0.668873 3.065514 -1.520138 14 6 0 -0.011178 -2.398069 -2.632663 15 1 0 0.518054 -3.176119 -2.113726 16 1 0 -0.000776 -2.449255 -3.704677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086953 0.000000 3 H 1.084949 1.751054 0.000000 4 C 1.550857 2.156443 2.169868 0.000000 5 H 2.156443 2.427693 2.495783 1.086953 0.000000 6 H 2.169868 2.495783 3.060334 1.084949 1.751054 7 C 1.508300 2.130722 2.137868 2.536903 3.455844 8 H 2.196276 2.558449 3.073213 2.821315 3.794108 9 C 2.536903 3.455844 2.764497 1.508300 2.130722 10 H 2.879111 3.873356 3.196582 2.196276 3.067840 11 C 2.506194 3.170851 2.634102 3.612468 4.501384 12 H 2.766492 3.466779 2.446124 3.937453 4.676694 13 H 3.486487 4.079423 3.705080 4.481450 5.441415 14 C 3.561148 4.425653 3.488289 2.506194 2.623278 15 H 3.850188 4.538773 3.681397 2.766492 2.434694 16 H 4.441113 5.381317 4.300052 3.486487 3.694134 6 7 8 9 10 6 H 0.000000 7 C 2.764497 0.000000 8 H 2.615879 1.076826 0.000000 9 C 2.137868 3.066644 3.437950 0.000000 10 H 2.532696 2.843977 3.094448 1.076826 0.000000 11 C 3.988813 1.315652 2.072340 3.760678 3.346330 12 H 4.548672 2.092443 3.042138 3.955745 3.680845 13 H 4.695182 2.091103 2.415576 4.527800 3.912508 14 C 3.208639 4.274324 4.739268 1.315652 2.072340 15 H 3.522522 4.857840 5.361891 2.092443 3.042138 16 H 4.111632 4.938064 5.398150 2.091103 2.415576 11 12 13 14 15 11 C 0.000000 12 H 1.074590 0.000000 13 H 1.073285 1.824456 0.000000 14 C 4.820637 4.797021 5.614358 0.000000 15 H 5.493105 5.391531 6.381154 1.074590 0.000000 16 H 5.286960 5.207255 5.969192 1.073285 1.824456 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 0.652397 0.911235 0.468840 2 1 0 1.023967 1.925037 0.593776 3 1 0 0.525157 0.486835 1.459198 4 6 0 -0.721531 0.978487 -0.247370 5 1 0 -1.371302 1.640870 0.318769 6 1 0 -0.595687 1.411294 -1.234262 7 6 0 1.659057 0.104155 -0.312329 8 1 0 1.829208 0.434150 -1.323124 9 6 0 -1.368889 -0.379266 -0.358742 10 1 0 -0.836550 -1.095157 -0.961793 11 6 0 2.314828 -0.937362 0.152586 12 1 0 2.168620 -1.299033 1.153866 13 1 0 3.023512 -1.474606 -0.448312 14 6 0 -2.500691 -0.724626 0.216314 15 1 0 -3.062539 -0.036883 0.821361 16 1 0 -2.915411 -1.708241 0.104730 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9176295 1.9299998 1.6682380 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6466003543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692334761 A.U. after 12 cycles Convg = 0.2682D-08 -V/T = 2.0018 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17259 -11.16868 -11.16843 -11.16812 -11.15789 Alpha occ. eigenvalues -- -11.15441 -1.09981 -1.04998 -0.97745 -0.86557 Alpha occ. eigenvalues -- -0.76802 -0.74553 -0.65415 -0.63454 -0.60116 Alpha occ. eigenvalues -- -0.59759 -0.55234 -0.51945 -0.50641 -0.47611 Alpha occ. eigenvalues -- -0.46304 -0.36880 -0.35345 Alpha virt. eigenvalues -- 0.18818 0.19317 0.29029 0.29764 0.30680 Alpha virt. eigenvalues -- 0.31043 0.33225 0.36069 0.36354 0.37399 Alpha virt. eigenvalues -- 0.38222 0.38948 0.44050 0.50304 0.52726 Alpha virt. eigenvalues -- 0.59906 0.60725 0.85800 0.88434 0.94397 Alpha virt. eigenvalues -- 0.94796 0.96790 1.01229 1.02999 1.04003 Alpha virt. eigenvalues -- 1.08653 1.10178 1.11761 1.12121 1.14324 Alpha virt. eigenvalues -- 1.17604 1.19560 1.29308 1.31687 1.34775 Alpha virt. eigenvalues -- 1.35076 1.38555 1.39646 1.40952 1.43292 Alpha virt. eigenvalues -- 1.44754 1.53071 1.58998 1.64205 1.64789 Alpha virt. eigenvalues -- 1.74695 1.76342 2.00846 2.09597 2.32049 Alpha virt. eigenvalues -- 2.49216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454268 0.385935 0.389134 0.250263 -0.039460 -0.046993 2 H 0.385935 0.505704 -0.022453 -0.045460 -0.002007 -0.000778 3 H 0.389134 -0.022453 0.490143 -0.040302 -0.001111 0.003027 4 C 0.250263 -0.045460 -0.040302 5.460616 0.393625 0.385027 5 H -0.039460 -0.002007 -0.001111 0.393625 0.495025 -0.023187 6 H -0.046993 -0.000778 0.003027 0.385027 -0.023187 0.510905 7 C 0.267547 -0.048993 -0.049648 -0.089976 0.003685 -0.001167 8 H -0.041192 -0.000256 0.002252 -0.000182 -0.000030 0.001996 9 C -0.090782 0.004173 -0.000069 0.265293 -0.051350 -0.047645 10 H -0.001394 0.000005 0.000235 -0.040013 0.002226 -0.000268 11 C -0.078224 0.000526 0.001892 0.000806 -0.000050 0.000102 12 H -0.001774 0.000070 0.002282 0.000008 0.000000 0.000004 13 H 0.002613 -0.000064 0.000059 -0.000073 0.000001 0.000001 14 C 0.000639 -0.000029 0.000951 -0.079057 0.001718 0.000893 15 H 0.000010 -0.000001 0.000055 -0.001850 0.002439 0.000071 16 H -0.000068 0.000001 -0.000010 0.002624 0.000057 -0.000064 7 8 9 10 11 12 1 C 0.267547 -0.041192 -0.090782 -0.001394 -0.078224 -0.001774 2 H -0.048993 -0.000256 0.004173 0.000005 0.000526 0.000070 3 H -0.049648 0.002252 -0.000069 0.000235 0.001892 0.002282 4 C -0.089976 -0.000182 0.265293 -0.040013 0.000806 0.000008 5 H 0.003685 -0.000030 -0.051350 0.002226 -0.000050 0.000000 6 H -0.001167 0.001996 -0.047645 -0.000268 0.000102 0.000004 7 C 5.288602 0.397734 -0.000659 0.003826 0.545000 -0.054369 8 H 0.397734 0.461577 0.000171 0.000089 -0.040871 0.002305 9 C -0.000659 0.000171 5.285564 0.395949 0.000259 0.000032 10 H 0.003826 0.000089 0.395949 0.446699 0.000929 0.000016 11 C 0.545000 -0.040871 0.000259 0.000929 5.191851 0.399585 12 H -0.054369 0.002305 0.000032 0.000016 0.399585 0.465553 13 H -0.051805 -0.002117 0.000003 0.000024 0.396146 -0.021503 14 C 0.000147 0.000000 0.545785 -0.039867 0.000039 0.000002 15 H -0.000001 0.000000 -0.055159 0.002251 0.000000 0.000000 16 H 0.000001 0.000000 -0.051499 -0.002026 0.000000 0.000000 13 14 15 16 1 C 0.002613 0.000639 0.000010 -0.000068 2 H -0.000064 -0.000029 -0.000001 0.000001 3 H 0.000059 0.000951 0.000055 -0.000010 4 C -0.000073 -0.079057 -0.001850 0.002624 5 H 0.000001 0.001718 0.002439 0.000057 6 H 0.000001 0.000893 0.000071 -0.000064 7 C -0.051805 0.000147 -0.000001 0.000001 8 H -0.002117 0.000000 0.000000 0.000000 9 C 0.000003 0.545785 -0.055159 -0.051499 10 H 0.000024 -0.039867 0.002251 -0.002026 11 C 0.396146 0.000039 0.000000 0.000000 12 H -0.021503 0.000002 0.000000 0.000000 13 H 0.467184 0.000000 0.000000 0.000000 14 C 0.000000 5.194198 0.399651 0.396836 15 H 0.000000 0.399651 0.472830 -0.021891 16 H 0.000000 0.396836 -0.021891 0.466722 Mulliken atomic charges: 1 1 C -0.450522 2 H 0.223628 3 H 0.223563 4 C -0.461349 5 H 0.218418 6 H 0.218078 7 C -0.209926 8 H 0.218525 9 C -0.200065 10 H 0.231318 11 C -0.417991 12 H 0.207787 13 H 0.209532 14 C -0.421907 15 H 0.201594 16 H 0.209317 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003331 2 H 0.000000 3 H 0.000000 4 C -0.024854 5 H 0.000000 6 H 0.000000 7 C 0.008599 8 H 0.000000 9 C 0.031253 10 H 0.000000 11 C -0.000672 12 H 0.000000 13 H 0.000000 14 C -0.010996 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 771.5737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1196 Y= 0.2990 Z= -0.0578 Tot= 0.3272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2804 YY= -37.8093 ZZ= -38.5768 XY= -0.8418 XZ= -1.9386 YZ= 0.0748 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3916 YY= 1.0796 ZZ= 0.3120 XY= -0.8418 XZ= -1.9386 YZ= 0.0748 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7385 YYY= -0.0358 ZZZ= -0.1804 XYY= -0.3998 XXY= -6.2130 XXZ= 2.4384 XZZ= 3.6241 YZZ= 0.5573 YYZ= -0.2260 XYZ= -1.8526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -771.9659 YYYY= -212.9113 ZZZZ= -93.0573 XXXY= -11.1201 XXXZ= -28.4607 YYYX= 3.6268 YYYZ= 2.0177 ZZZX= -2.4416 ZZZY= -2.4660 XXYY= -148.1495 XXZZ= -143.1935 YYZZ= -51.1649 XXYZ= 1.6595 YYXZ= 0.5936 ZZXY= -3.7498 N-N= 2.176466003543D+02 E-N=-9.735173051586D+02 KE= 2.312864984635D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162702 0.001120676 -0.000214826 2 1 -0.000769808 0.000228897 0.000174099 3 1 -0.001084530 -0.000857484 -0.000475570 4 6 0.006250945 -0.004717427 0.000506450 5 1 -0.001577478 0.000521174 -0.000330536 6 1 -0.001037576 0.001378066 0.000211699 7 6 -0.000237510 0.000217740 0.000921841 8 1 -0.000358269 0.000353528 0.000427324 9 6 -0.003481942 0.002240131 -0.001253777 10 1 0.001403295 -0.000332979 0.000134567 11 6 0.000115160 0.000373014 -0.001072730 12 1 -0.000098469 -0.000094364 0.000128660 13 1 -0.000063089 0.000176740 0.000081813 14 6 0.000484497 -0.000558669 0.000793399 15 1 0.000207939 -0.000215566 0.000008180 16 1 0.000084132 0.000166522 -0.000040594 ------------------------------------------------------------------- Cartesian Forces: Max 0.006250945 RMS 0.001417897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001841520 RMS 0.000650153 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 0.00656 0.00656 0.01725 0.01725 Eigenvalues --- 0.03205 0.03205 0.03205 0.03205 0.04123 Eigenvalues --- 0.04123 0.05420 0.05420 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27578 0.31522 0.31522 Eigenvalues --- 0.35167 0.35167 0.35403 0.35403 0.36381 Eigenvalues --- 0.36381 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63027 0.630271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.15646693D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06123055 RMS(Int)= 0.00161415 Iteration 2 RMS(Cart)= 0.00198341 RMS(Int)= 0.00004785 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00004784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05404 0.00017 0.00000 0.00049 0.00049 2.05454 R2 2.05026 -0.00089 0.00000 -0.00252 -0.00252 2.04774 R3 2.93070 0.00021 0.00000 0.00076 0.00076 2.93145 R4 2.85027 0.00098 0.00000 0.00311 0.00311 2.85338 R5 2.05404 -0.00127 0.00000 -0.00360 -0.00360 2.05045 R6 2.05026 0.00105 0.00000 0.00295 0.00295 2.05321 R7 2.85027 0.00018 0.00000 0.00058 0.00058 2.85086 R8 2.03491 0.00047 0.00000 0.00129 0.00129 2.03620 R9 2.48622 0.00077 0.00000 0.00122 0.00122 2.48744 R10 2.03491 -0.00099 0.00000 -0.00271 -0.00271 2.03220 R11 2.48622 0.00044 0.00000 0.00070 0.00070 2.48692 R12 2.03068 -0.00012 0.00000 -0.00034 -0.00034 2.03034 R13 2.02821 0.00015 0.00000 0.00041 0.00041 2.02862 R14 2.03068 0.00026 0.00000 0.00071 0.00071 2.03140 R15 2.02821 0.00003 0.00000 0.00009 0.00009 2.02831 A1 1.87550 0.00063 0.00000 0.00707 0.00708 1.88259 A2 1.89176 0.00018 0.00000 0.00139 0.00140 1.89316 A3 1.90759 -0.00093 0.00000 -0.00654 -0.00654 1.90105 A4 1.91200 -0.00146 0.00000 -0.01086 -0.01086 1.90114 A5 1.91954 0.00055 0.00000 0.00570 0.00571 1.92525 A6 1.95551 0.00100 0.00000 0.00335 0.00336 1.95887 A7 1.89176 0.00144 0.00000 0.01767 0.01767 1.90943 A8 1.91200 -0.00122 0.00000 -0.01823 -0.01830 1.89369 A9 1.95551 -0.00082 0.00000 -0.00432 -0.00447 1.95105 A10 1.87550 -0.00006 0.00000 0.00158 0.00170 1.87720 A11 1.90759 0.00013 0.00000 0.00914 0.00908 1.91666 A12 1.91954 0.00057 0.00000 -0.00516 -0.00535 1.91420 A13 2.01267 0.00000 0.00000 0.00022 0.00022 2.01289 A14 2.18126 0.00025 0.00000 0.00115 0.00115 2.18241 A15 2.08926 -0.00026 0.00000 -0.00137 -0.00137 2.08788 A16 2.01267 0.00134 0.00000 0.00679 0.00667 2.01934 A17 2.18126 -0.00184 0.00000 -0.00835 -0.00848 2.17278 A18 2.08926 0.00050 0.00000 0.00155 0.00143 2.09069 A19 2.12690 -0.00017 0.00000 -0.00103 -0.00103 2.12588 A20 2.12649 0.00006 0.00000 0.00037 0.00036 2.12686 A21 2.02978 0.00011 0.00000 0.00067 0.00067 2.03045 A22 2.12690 0.00025 0.00000 0.00153 0.00153 2.12843 A23 2.12649 -0.00022 0.00000 -0.00135 -0.00135 2.12514 A24 2.02978 -0.00003 0.00000 -0.00017 -0.00017 2.02961 D1 -0.95049 0.00024 0.00000 0.07821 0.07825 -0.87224 D2 1.09105 0.00031 0.00000 0.08003 0.07996 1.17101 D3 -3.05684 -0.00038 0.00000 0.05771 0.05774 -2.99910 D4 1.09105 0.00029 0.00000 0.08145 0.08150 1.17255 D5 3.13260 0.00036 0.00000 0.08328 0.08320 -3.06739 D6 -1.01530 -0.00033 0.00000 0.06095 0.06099 -0.95431 D7 -3.05684 0.00065 0.00000 0.08333 0.08338 -2.97347 D8 -1.01530 0.00072 0.00000 0.08516 0.08508 -0.93022 D9 1.12000 0.00003 0.00000 0.06283 0.06286 1.18286 D10 -1.11797 0.00040 0.00000 0.04591 0.04591 -1.07206 D11 2.02301 0.00040 0.00000 0.04615 0.04615 2.06915 D12 3.11017 -0.00014 0.00000 0.03786 0.03786 -3.13516 D13 -0.03204 -0.00013 0.00000 0.03810 0.03810 0.00606 D14 0.97918 0.00065 0.00000 0.04541 0.04541 1.02459 D15 -2.16303 0.00065 0.00000 0.04565 0.04565 -2.11738 D16 -1.11522 0.00148 0.00000 0.05947 0.05948 -1.05574 D17 2.02576 0.00096 0.00000 0.03039 0.03037 2.05613 D18 3.07082 0.00010 0.00000 0.03393 0.03393 3.10475 D19 -0.07139 -0.00042 0.00000 0.00485 0.00483 -0.06656 D20 1.01577 -0.00024 0.00000 0.02960 0.02963 1.04540 D21 -2.12643 -0.00076 0.00000 0.00052 0.00052 -2.12591 D22 0.00573 -0.00004 0.00000 -0.00121 -0.00121 0.00452 D23 -3.13898 0.00012 0.00000 0.00352 0.00352 -3.13546 D24 -3.13650 -0.00003 0.00000 -0.00096 -0.00096 -3.13747 D25 0.00197 0.00012 0.00000 0.00377 0.00377 0.00574 D26 0.00573 0.00022 0.00000 0.01372 0.01370 0.01943 D27 -3.13898 0.00041 0.00000 0.01945 0.01943 -3.11955 D28 -3.13650 -0.00031 0.00000 -0.01654 -0.01652 3.13016 D29 0.00197 -0.00013 0.00000 -0.01081 -0.01079 -0.00881 Item Value Threshold Converged? Maximum Force 0.001842 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.211221 0.001800 NO RMS Displacement 0.061530 0.001200 NO Predicted change in Energy=-2.756314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011454 -0.001395 -0.011347 2 1 0 0.040409 -0.021333 1.075299 3 1 0 1.033570 -0.003562 -0.371211 4 6 0 -0.699485 -1.287704 -0.507712 5 1 0 -0.257310 -2.153051 -0.025022 6 1 0 -1.742803 -1.242583 -0.207781 7 6 0 -0.699197 1.253296 -0.459292 8 1 0 -1.724194 1.341862 -0.139034 9 6 0 -0.607713 -1.435414 -2.006264 10 1 0 -1.051743 -0.642397 -2.581098 11 6 0 -0.160672 2.207400 -1.188887 12 1 0 0.856632 2.153338 -1.530252 13 1 0 -0.712903 3.082616 -1.474262 14 6 0 -0.005756 -2.430918 -2.621517 15 1 0 0.458559 -3.236011 -2.081336 16 1 0 0.050503 -2.482110 -3.692151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087215 0.000000 3 H 1.083618 1.754729 0.000000 4 C 1.551258 2.158023 2.161280 0.000000 5 H 2.168420 2.417347 2.531110 1.085050 0.000000 6 H 2.157904 2.513482 3.044689 1.086512 1.751868 7 C 1.509943 2.127597 2.142413 2.541461 3.462232 8 H 2.198435 2.539041 3.077229 2.846150 3.791987 9 C 2.533668 3.451915 2.723492 1.508608 2.136143 10 H 2.853925 3.866233 3.104874 2.199871 3.073552 11 C 2.508984 3.183430 2.642567 3.601398 4.514139 12 H 2.768442 3.490603 2.454975 3.912525 4.695909 13 H 3.489403 4.086838 3.713676 4.475946 5.451612 14 C 3.565931 4.413012 3.469313 2.501273 2.623409 15 H 3.866199 4.524748 3.701877 2.759213 2.431809 16 H 4.438895 5.365082 4.258904 3.482777 3.694707 6 7 8 9 10 6 H 0.000000 7 C 2.716943 0.000000 8 H 2.585426 1.077510 0.000000 9 C 2.135452 3.103329 3.527937 0.000000 10 H 2.543702 2.867054 3.217631 1.075393 0.000000 11 C 3.920215 1.316295 2.072667 3.760059 3.294480 12 H 4.476412 2.092280 3.042145 3.905129 3.544334 13 H 4.622988 2.092072 2.415734 4.550460 3.900721 14 C 3.202436 4.327760 4.832145 1.316023 2.072325 15 H 3.511404 4.911751 5.430826 2.093973 3.042632 16 H 4.110135 4.996667 5.513343 2.090702 2.415353 11 12 13 14 15 11 C 0.000000 12 H 1.074411 0.000000 13 H 1.073499 1.824865 0.000000 14 C 4.856997 4.790613 5.675853 0.000000 15 H 5.550733 5.432056 6.454914 1.074969 0.000000 16 H 5.320002 5.177936 6.038874 1.073333 1.824720 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 0.645900 0.896155 0.485040 2 1 0 1.000406 1.911653 0.643550 3 1 0 0.493796 0.441664 1.456909 4 6 0 -0.713966 0.960794 -0.258593 5 1 0 -1.371382 1.656675 0.252178 6 1 0 -0.541628 1.347153 -1.259360 7 6 0 1.687587 0.129968 -0.294559 8 1 0 1.907227 0.518130 -1.275434 9 6 0 -1.370673 -0.394719 -0.343544 10 1 0 -0.812806 -1.151266 -0.865935 11 6 0 2.318174 -0.941678 0.137376 12 1 0 2.123853 -1.360487 1.107529 13 1 0 3.055583 -1.444265 -0.459312 14 6 0 -2.532200 -0.695293 0.197222 15 1 0 -3.113847 0.030760 0.735824 16 1 0 -2.950142 -1.681372 0.126392 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0679314 1.9073850 1.6532345 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4735759065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692583941 A.U. after 11 cycles Convg = 0.3720D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000868397 0.000273901 0.000219846 2 1 -0.000112199 -0.000097750 -0.000154820 3 1 0.000170828 0.000594688 0.000290821 4 6 -0.001147233 -0.000445652 -0.000208762 5 1 -0.000034502 0.000514578 -0.000338808 6 1 -0.000492099 -0.000441787 0.000237913 7 6 -0.000135856 -0.000522835 -0.000210842 8 1 0.000222915 0.000027301 0.000313024 9 6 0.000896339 0.000791780 0.000079965 10 1 -0.000170248 -0.000002735 0.000309998 11 6 0.000021534 -0.000084784 -0.000387914 12 1 0.000053967 0.000002259 0.000075052 13 1 -0.000051073 -0.000088219 -0.000007853 14 6 0.000216601 -0.000347353 -0.000033768 15 1 -0.000161315 0.000011146 -0.000081148 16 1 -0.000146056 -0.000184537 -0.000102705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147233 RMS 0.000362717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001269797 RMS 0.000307012 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= 9.04D-01 RLast= 2.67D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00267 0.00516 0.00656 0.01723 0.01843 Eigenvalues --- 0.03201 0.03205 0.03205 0.03230 0.04121 Eigenvalues --- 0.04333 0.05387 0.05431 0.09183 0.09331 Eigenvalues --- 0.12686 0.13141 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16155 0.21375 0.21981 Eigenvalues --- 0.22000 0.23684 0.27638 0.31521 0.31841 Eigenvalues --- 0.34793 0.35181 0.35321 0.35469 0.36353 Eigenvalues --- 0.36412 0.36656 0.36678 0.36817 0.36828 Eigenvalues --- 0.62925 0.630681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.86360866D-05. Quartic linear search produced a step of -0.03795. Iteration 1 RMS(Cart)= 0.02253010 RMS(Int)= 0.00017645 Iteration 2 RMS(Cart)= 0.00028964 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05454 -0.00016 -0.00002 -0.00032 -0.00034 2.05420 R2 2.04774 0.00006 0.00010 -0.00036 -0.00027 2.04748 R3 2.93145 0.00061 -0.00003 0.00227 0.00224 2.93370 R4 2.85338 -0.00054 -0.00012 -0.00099 -0.00111 2.85227 R5 2.05045 -0.00058 0.00014 -0.00233 -0.00219 2.04825 R6 2.05321 0.00052 -0.00011 0.00203 0.00192 2.05513 R7 2.85086 -0.00016 -0.00002 -0.00036 -0.00038 2.85047 R8 2.03620 -0.00012 -0.00005 -0.00003 -0.00008 2.03612 R9 2.48744 0.00006 -0.00005 0.00035 0.00031 2.48775 R10 2.03220 -0.00010 0.00010 -0.00083 -0.00073 2.03147 R11 2.48692 0.00045 -0.00003 0.00084 0.00081 2.48774 R12 2.03034 0.00003 0.00001 0.00000 0.00001 2.03036 R13 2.02862 -0.00004 -0.00002 -0.00003 -0.00004 2.02858 R14 2.03140 -0.00012 -0.00003 -0.00016 -0.00019 2.03121 R15 2.02831 0.00010 0.00000 0.00029 0.00029 2.02859 A1 1.88259 -0.00025 -0.00027 0.00157 0.00129 1.88388 A2 1.89316 0.00027 -0.00005 0.00179 0.00173 1.89489 A3 1.90105 0.00049 0.00025 0.00068 0.00093 1.90197 A4 1.90114 0.00082 0.00041 0.00267 0.00307 1.90421 A5 1.92525 -0.00002 -0.00022 -0.00123 -0.00145 1.92380 A6 1.95887 -0.00127 -0.00013 -0.00517 -0.00529 1.95358 A7 1.90943 0.00013 -0.00067 0.00285 0.00218 1.91161 A8 1.89369 0.00046 0.00069 0.00018 0.00087 1.89457 A9 1.95105 -0.00077 0.00017 -0.00444 -0.00427 1.94678 A10 1.87720 -0.00017 -0.00006 -0.00004 -0.00011 1.87709 A11 1.91666 0.00019 -0.00034 0.00090 0.00056 1.91723 A12 1.91420 0.00019 0.00020 0.00072 0.00092 1.91512 A13 2.01289 -0.00011 -0.00001 -0.00067 -0.00068 2.01221 A14 2.18241 -0.00006 -0.00004 -0.00001 -0.00005 2.18236 A15 2.08788 0.00017 0.00005 0.00068 0.00073 2.08861 A16 2.01934 -0.00038 -0.00025 -0.00070 -0.00096 2.01837 A17 2.17278 0.00015 0.00032 -0.00109 -0.00077 2.17201 A18 2.09069 0.00024 -0.00005 0.00200 0.00194 2.09263 A19 2.12588 -0.00001 0.00004 -0.00025 -0.00021 2.12566 A20 2.12686 -0.00007 -0.00001 -0.00032 -0.00033 2.12652 A21 2.03045 0.00007 -0.00003 0.00057 0.00054 2.03100 A22 2.12843 -0.00002 -0.00006 0.00019 0.00012 2.12856 A23 2.12514 0.00009 0.00005 0.00026 0.00031 2.12545 A24 2.02961 -0.00007 0.00001 -0.00044 -0.00044 2.02917 D1 -0.87224 -0.00025 -0.00297 -0.00500 -0.00797 -0.88021 D2 1.17101 -0.00013 -0.00303 -0.00336 -0.00639 1.16461 D3 -2.99910 -0.00006 -0.00219 -0.00516 -0.00735 -3.00645 D4 1.17255 0.00005 -0.00309 -0.00066 -0.00376 1.16879 D5 -3.06739 0.00017 -0.00316 0.00097 -0.00218 -3.06957 D6 -0.95431 0.00024 -0.00231 -0.00082 -0.00314 -0.95745 D7 -2.97347 -0.00025 -0.00316 -0.00380 -0.00697 -2.98043 D8 -0.93022 -0.00013 -0.00323 -0.00216 -0.00539 -0.93561 D9 1.18286 -0.00006 -0.00239 -0.00396 -0.00634 1.17651 D10 -1.07206 0.00022 -0.00174 0.03692 0.03517 -1.03689 D11 2.06915 0.00025 -0.00175 0.03873 0.03698 2.10613 D12 -3.13516 0.00024 -0.00144 0.03532 0.03389 -3.10127 D13 0.00606 0.00027 -0.00145 0.03714 0.03570 0.04176 D14 1.02459 0.00008 -0.00172 0.03633 0.03461 1.05919 D15 -2.11738 0.00011 -0.00173 0.03815 0.03641 -2.08097 D16 -1.05574 -0.00017 -0.00226 0.01871 0.01646 -1.03928 D17 2.05613 0.00010 -0.00115 0.02717 0.02602 2.08215 D18 3.10475 0.00006 -0.00129 0.01745 0.01617 3.12091 D19 -0.06656 0.00033 -0.00018 0.02591 0.02572 -0.04084 D20 1.04540 0.00004 -0.00112 0.01653 0.01541 1.06081 D21 -2.12591 0.00031 -0.00002 0.02499 0.02497 -2.10094 D22 0.00452 -0.00009 0.00005 -0.00323 -0.00319 0.00133 D23 -3.13546 -0.00007 -0.00013 -0.00179 -0.00193 -3.13739 D24 -3.13747 -0.00005 0.00004 -0.00135 -0.00131 -3.13878 D25 0.00574 -0.00004 -0.00014 0.00009 -0.00005 0.00569 D26 0.01943 -0.00002 -0.00052 -0.00120 -0.00172 0.01771 D27 -3.11955 -0.00032 -0.00074 -0.00916 -0.00991 -3.12946 D28 3.13016 0.00025 0.00063 0.00754 0.00817 3.13833 D29 -0.00881 -0.00006 0.00041 -0.00043 -0.00002 -0.00883 Item Value Threshold Converged? Maximum Force 0.001270 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.064263 0.001800 NO RMS Displacement 0.022591 0.001200 NO Predicted change in Energy=-4.518142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011533 -0.001351 0.003341 2 1 0 0.029011 -0.023262 1.090014 3 1 0 1.036836 0.002210 -0.346894 4 6 0 -0.694798 -1.286656 -0.505751 5 1 0 -0.255008 -2.154885 -0.028699 6 1 0 -1.741118 -1.245897 -0.212028 7 6 0 -0.699411 1.250189 -0.450931 8 1 0 -1.717791 1.349385 -0.113298 9 6 0 -0.591525 -1.418629 -2.004819 10 1 0 -1.019367 -0.612816 -2.573379 11 6 0 -0.169066 2.188739 -1.206525 12 1 0 0.841939 2.123402 -1.564259 13 1 0 -0.721944 3.061964 -1.496619 14 6 0 -0.006487 -2.421381 -2.625520 15 1 0 0.434573 -3.242403 -2.090044 16 1 0 0.051974 -2.466575 -3.696458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087035 0.000000 3 H 1.083478 1.755296 0.000000 4 C 1.552445 2.160216 2.164478 0.000000 5 H 2.170203 2.424047 2.534397 1.083889 0.000000 6 H 2.160338 2.514659 3.048440 1.087529 1.751682 7 C 1.509357 2.127625 2.140755 2.537442 3.459813 8 H 2.197420 2.526547 3.075292 2.854688 3.798263 9 C 2.530822 3.451103 2.723795 1.508406 2.135502 10 H 2.841853 3.855790 3.092485 2.198747 3.072070 11 C 2.508562 3.194725 2.640847 3.584110 4.501302 12 H 2.767945 3.509157 2.453451 3.887222 4.676000 13 H 3.488806 4.095512 3.711775 4.460163 5.439516 14 C 3.573203 4.422378 3.486323 2.500958 2.622262 15 H 3.881448 4.543140 3.732132 2.758697 2.430506 16 H 4.446063 5.374070 4.276030 3.482885 3.693757 6 7 8 9 10 6 H 0.000000 7 C 2.715266 0.000000 8 H 2.597264 1.077466 0.000000 9 C 2.136703 3.090113 3.536697 0.000000 10 H 2.549057 2.842172 3.223356 1.075008 0.000000 11 C 3.906032 1.316458 2.073212 3.718716 3.231100 12 H 4.455658 2.092310 3.042467 3.846414 3.459722 13 H 4.609398 2.092008 2.416240 4.511207 3.840818 14 C 3.196193 4.323125 4.843397 1.316454 2.073537 15 H 3.499516 4.914875 5.442859 2.094348 3.043400 16 H 4.104447 4.991229 5.525636 2.091393 2.417748 11 12 13 14 15 11 C 0.000000 12 H 1.074418 0.000000 13 H 1.073477 1.825159 0.000000 14 C 4.826301 4.743538 5.643879 0.000000 15 H 5.535547 5.406872 6.436982 1.074870 0.000000 16 H 5.283992 5.122325 6.000249 1.073484 1.824515 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651977 0.909139 0.484289 2 1 0 1.007909 1.926003 0.629013 3 1 0 0.504381 0.464994 1.461466 4 6 0 -0.709275 0.963079 -0.260137 5 1 0 -1.370338 1.658852 0.243559 6 1 0 -0.539132 1.341616 -1.265364 7 6 0 1.688066 0.132166 -0.290946 8 1 0 1.927422 0.528050 -1.264043 9 6 0 -1.355996 -0.397799 -0.331199 10 1 0 -0.785533 -1.158379 -0.832929 11 6 0 2.290573 -0.957965 0.135275 12 1 0 2.076198 -1.383491 1.098262 13 1 0 3.024423 -1.468594 -0.458925 14 6 0 -2.528157 -0.693350 0.190088 15 1 0 -3.124735 0.040225 0.701271 16 1 0 -2.943719 -1.680892 0.123478 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0068402 1.9280674 1.6618626 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6798071061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692640117 A.U. after 10 cycles Convg = 0.8188D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208022 0.000082992 0.000244373 2 1 0.000012572 -0.000150695 -0.000144544 3 1 0.000188727 0.000109470 0.000217129 4 6 -0.001066174 0.000741524 -0.000364027 5 1 0.000340883 -0.000043430 0.000085552 6 1 0.000196559 -0.000253432 -0.000057970 7 6 -0.000094157 0.000093584 0.000075755 8 1 0.000162634 0.000078901 0.000120711 9 6 0.000372839 -0.000702704 -0.000063328 10 1 0.000050378 0.000118614 0.000079132 11 6 -0.000107199 -0.000096806 -0.000085227 12 1 0.000051120 0.000029713 0.000073135 13 1 -0.000035551 -0.000079165 -0.000091996 14 6 -0.000460703 -0.000072883 -0.000075825 15 1 0.000099651 0.000119788 -0.000010862 16 1 0.000080397 0.000024529 -0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066174 RMS 0.000263674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000617573 RMS 0.000148826 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= 1.24D+00 RLast= 1.04D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00236 0.00329 0.00657 0.01723 0.01846 Eigenvalues --- 0.03187 0.03205 0.03208 0.03416 0.04190 Eigenvalues --- 0.04490 0.05428 0.05574 0.09150 0.09310 Eigenvalues --- 0.12763 0.13125 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16082 0.21837 0.22000 Eigenvalues --- 0.22681 0.25523 0.27318 0.31533 0.31976 Eigenvalues --- 0.35138 0.35280 0.35439 0.36346 0.36367 Eigenvalues --- 0.36652 0.36662 0.36721 0.36821 0.36875 Eigenvalues --- 0.63039 0.633641000.000001000.000001000.00000 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=-2.95937901D-05. Quartic linear search produced a step of 0.32089. Iteration 1 RMS(Cart)= 0.02008656 RMS(Int)= 0.00018445 Iteration 2 RMS(Cart)= 0.00026216 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05420 -0.00014 -0.00011 -0.00049 -0.00060 2.05360 R2 2.04748 0.00011 -0.00009 0.00019 0.00010 2.04758 R3 2.93370 0.00037 0.00072 0.00186 0.00258 2.93627 R4 2.85227 0.00000 -0.00036 0.00027 -0.00008 2.85219 R5 2.04825 0.00021 -0.00070 0.00045 -0.00025 2.04800 R6 2.05513 -0.00021 0.00062 -0.00052 0.00010 2.05523 R7 2.85047 0.00013 -0.00012 0.00058 0.00046 2.85093 R8 2.03612 -0.00011 -0.00003 -0.00029 -0.00031 2.03580 R9 2.48775 -0.00008 0.00010 -0.00006 0.00004 2.48778 R10 2.03147 0.00003 -0.00023 -0.00015 -0.00038 2.03109 R11 2.48774 -0.00014 0.00026 -0.00022 0.00004 2.48778 R12 2.03036 0.00002 0.00000 0.00005 0.00005 2.03041 R13 2.02858 -0.00002 -0.00001 -0.00004 -0.00006 2.02852 R14 2.03121 -0.00006 -0.00006 -0.00014 -0.00020 2.03101 R15 2.02859 0.00001 0.00009 0.00003 0.00012 2.02871 A1 1.88388 -0.00011 0.00041 -0.00108 -0.00067 1.88321 A2 1.89489 -0.00005 0.00056 -0.00111 -0.00055 1.89433 A3 1.90197 0.00013 0.00030 0.00019 0.00048 1.90246 A4 1.90421 0.00018 0.00099 0.00117 0.00215 1.90636 A5 1.92380 0.00003 -0.00046 0.00135 0.00088 1.92469 A6 1.95358 -0.00018 -0.00170 -0.00058 -0.00228 1.95129 A7 1.91161 -0.00038 0.00070 -0.00324 -0.00254 1.90906 A8 1.89457 0.00003 0.00028 0.00148 0.00176 1.89632 A9 1.94678 0.00062 -0.00137 0.00354 0.00216 1.94894 A10 1.87709 0.00009 -0.00004 -0.00021 -0.00025 1.87684 A11 1.91723 -0.00019 0.00018 -0.00232 -0.00214 1.91508 A12 1.91512 -0.00019 0.00030 0.00067 0.00096 1.91608 A13 2.01221 0.00000 -0.00022 0.00002 -0.00020 2.01201 A14 2.18236 -0.00001 -0.00002 0.00006 0.00004 2.18239 A15 2.08861 0.00000 0.00024 -0.00008 0.00015 2.08877 A16 2.01837 -0.00026 -0.00031 -0.00127 -0.00159 2.01679 A17 2.17201 0.00031 -0.00025 0.00112 0.00087 2.17288 A18 2.09263 -0.00005 0.00062 0.00013 0.00075 2.09338 A19 2.12566 -0.00001 -0.00007 -0.00020 -0.00027 2.12539 A20 2.12652 0.00000 -0.00011 0.00002 -0.00009 2.12643 A21 2.03100 0.00001 0.00017 0.00019 0.00036 2.03136 A22 2.12856 -0.00003 0.00004 -0.00011 -0.00008 2.12847 A23 2.12545 0.00003 0.00010 0.00018 0.00027 2.12572 A24 2.02917 0.00000 -0.00014 -0.00003 -0.00018 2.02899 D1 -0.88021 0.00003 -0.00256 0.00979 0.00723 -0.87298 D2 1.16461 -0.00005 -0.00205 0.00857 0.00651 1.17112 D3 -3.00645 0.00012 -0.00236 0.01261 0.01025 -2.99620 D4 1.16879 -0.00003 -0.00121 0.00853 0.00732 1.17612 D5 -3.06957 -0.00011 -0.00070 0.00730 0.00660 -3.06296 D6 -0.95745 0.00006 -0.00101 0.01134 0.01034 -0.94711 D7 -2.98043 0.00001 -0.00224 0.01066 0.00842 -2.97202 D8 -0.93561 -0.00007 -0.00173 0.00943 0.00770 -0.92791 D9 1.17651 0.00010 -0.00204 0.01347 0.01144 1.18795 D10 -1.03689 0.00009 0.01129 0.02043 0.03172 -1.00518 D11 2.10613 0.00013 0.01187 0.02390 0.03577 2.14190 D12 -3.10127 0.00012 0.01087 0.02084 0.03172 -3.06955 D13 0.04176 0.00016 0.01145 0.02431 0.03577 0.07753 D14 1.05919 0.00000 0.01110 0.01881 0.02991 1.08910 D15 -2.08097 0.00004 0.01168 0.02228 0.03396 -2.04701 D16 -1.03928 -0.00012 0.00528 0.01206 0.01734 -1.02194 D17 2.08215 -0.00010 0.00835 0.01104 0.01939 2.10154 D18 3.12091 0.00008 0.00519 0.01540 0.02059 3.14150 D19 -0.04084 0.00010 0.00825 0.01438 0.02263 -0.01821 D20 1.06081 0.00019 0.00495 0.01665 0.02160 1.08241 D21 -2.10094 0.00021 0.00801 0.01563 0.02364 -2.07730 D22 0.00133 -0.00010 -0.00102 -0.00515 -0.00617 -0.00485 D23 -3.13739 -0.00013 -0.00062 -0.00593 -0.00655 3.13925 D24 -3.13878 -0.00005 -0.00042 -0.00153 -0.00195 -3.14073 D25 0.00569 -0.00008 -0.00002 -0.00232 -0.00233 0.00336 D26 0.01771 -0.00013 -0.00055 -0.00471 -0.00527 0.01244 D27 -3.12946 0.00006 -0.00318 0.00377 0.00059 -3.12887 D28 3.13833 -0.00012 0.00262 -0.00578 -0.00316 3.13517 D29 -0.00883 0.00008 -0.00001 0.00270 0.00270 -0.00614 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.073302 0.001800 NO RMS Displacement 0.020121 0.001200 NO Predicted change in Energy=-1.902003D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013094 0.000202 0.010432 2 1 0 0.027615 -0.030785 1.096609 3 1 0 1.039631 0.007557 -0.336279 4 6 0 -0.693887 -1.281473 -0.510917 5 1 0 -0.259397 -2.151627 -0.032820 6 1 0 -1.742687 -1.240509 -0.226006 7 6 0 -0.698755 1.254001 -0.435980 8 1 0 -1.708024 1.363178 -0.075376 9 6 0 -0.576529 -1.411951 -2.009322 10 1 0 -0.980578 -0.594924 -2.578904 11 6 0 -0.180645 2.181128 -1.213868 12 1 0 0.821824 2.106093 -1.593159 13 1 0 -0.735587 3.053753 -1.501711 14 6 0 -0.008712 -2.426298 -2.627221 15 1 0 0.410841 -3.257064 -2.089711 16 1 0 0.061149 -2.469244 -3.697634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086716 0.000000 3 H 1.083531 1.754655 0.000000 4 C 1.553808 2.160770 2.167298 0.000000 5 H 2.169445 2.419908 2.538038 1.083755 0.000000 6 H 2.162876 2.519268 3.051413 1.087581 1.751458 7 C 1.509312 2.127702 2.141389 2.536586 3.457437 8 H 2.197115 2.515775 3.074961 2.865720 3.801866 9 C 2.534017 3.452451 2.725077 1.508647 2.134070 10 H 2.836586 3.852804 3.077920 2.197751 3.070174 11 C 2.508562 3.205345 2.642659 3.570318 4.491530 12 H 2.767729 3.525886 2.455818 3.865777 4.661747 13 H 3.488735 4.104646 3.713346 4.447201 5.429584 14 C 3.584075 4.427946 3.503011 2.501765 2.620916 15 H 3.895971 4.550646 3.758677 2.759705 2.429406 16 H 4.455359 5.378844 4.288435 3.483682 3.692491 6 7 8 9 10 6 H 0.000000 7 C 2.712279 0.000000 8 H 2.608271 1.077301 0.000000 9 C 2.137647 3.098007 3.566759 0.000000 10 H 2.556114 2.844305 3.260521 1.074808 0.000000 11 C 3.888888 1.316478 2.073184 3.701310 3.195260 12 H 4.432332 2.092197 3.042321 3.808572 3.393500 13 H 4.591553 2.091948 2.416217 4.497275 3.812245 14 C 3.190391 4.338467 4.874392 1.316478 2.073834 15 H 3.489638 4.931099 5.467520 2.094231 3.043410 16 H 4.100708 5.007833 5.562210 2.091625 2.418641 11 12 13 14 15 11 C 0.000000 12 H 1.074446 0.000000 13 H 1.073447 1.825363 0.000000 14 C 4.822396 4.722462 5.641461 0.000000 15 H 5.539937 5.401753 6.440998 1.074762 0.000000 16 H 5.277644 5.093246 5.996696 1.073549 1.824379 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 0.657379 0.913749 0.485472 2 1 0 1.008144 1.932716 0.625550 3 1 0 0.510284 0.474551 1.465017 4 6 0 -0.702557 0.958194 -0.264806 5 1 0 -1.363617 1.659996 0.230169 6 1 0 -0.531154 1.325445 -1.274053 7 6 0 1.697504 0.137484 -0.284967 8 1 0 1.958010 0.546726 -1.246858 9 6 0 -1.352981 -0.401925 -0.319943 10 1 0 -0.774651 -1.173492 -0.794738 11 6 0 2.276696 -0.969101 0.131111 12 1 0 2.041828 -1.406956 1.083768 13 1 0 3.010497 -1.481500 -0.461571 14 6 0 -2.536941 -0.683127 0.182329 15 1 0 -3.139855 0.061727 0.668952 16 1 0 -2.954084 -1.670857 0.128583 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0101022 1.9299043 1.6602266 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6646906276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692658612 A.U. after 10 cycles Convg = 0.6366D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348942 0.000040050 0.000015553 2 1 0.000008424 -0.000169568 -0.000010391 3 1 0.000039192 -0.000098800 0.000009590 4 6 -0.000180077 0.000468096 -0.000143299 5 1 0.000221263 -0.000267711 0.000230460 6 1 0.000307416 0.000001618 -0.000116502 7 6 0.000024029 0.000042674 -0.000028460 8 1 0.000038320 0.000022027 -0.000003116 9 6 0.000085991 -0.000354342 0.000120090 10 1 -0.000061970 0.000132587 -0.000126521 11 6 -0.000060938 -0.000061198 -0.000031372 12 1 0.000024184 0.000035355 0.000019201 13 1 0.000019526 0.000010356 -0.000012362 14 6 -0.000004987 0.000242842 0.000012545 15 1 -0.000024170 -0.000041188 0.000019317 16 1 -0.000087261 -0.000002802 0.000045268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468096 RMS 0.000143655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000405321 RMS 0.000100231 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= 9.72D-01 RLast= 1.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00249 0.00293 0.00658 0.01720 0.01849 Eigenvalues --- 0.03165 0.03205 0.03208 0.03496 0.04216 Eigenvalues --- 0.04511 0.05436 0.05543 0.09165 0.09456 Eigenvalues --- 0.12760 0.12984 0.15987 0.16000 0.16000 Eigenvalues --- 0.16004 0.16010 0.16117 0.21922 0.22001 Eigenvalues --- 0.22342 0.25755 0.28015 0.31586 0.32049 Eigenvalues --- 0.35159 0.35298 0.35423 0.36375 0.36388 Eigenvalues --- 0.36651 0.36657 0.36794 0.36819 0.37929 Eigenvalues --- 0.63032 0.636131000.000001000.000001000.00000 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=-4.94786173D-06. Quartic linear search produced a step of -0.00770. Iteration 1 RMS(Cart)= 0.00521786 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00001609 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05360 -0.00001 0.00000 -0.00007 -0.00007 2.05353 R2 2.04758 0.00003 0.00000 0.00006 0.00006 2.04764 R3 2.93627 -0.00028 -0.00002 -0.00069 -0.00071 2.93556 R4 2.85219 0.00004 0.00000 0.00013 0.00014 2.85232 R5 2.04800 0.00041 0.00000 0.00102 0.00102 2.04902 R6 2.05523 -0.00033 0.00000 -0.00082 -0.00082 2.05441 R7 2.85093 -0.00008 0.00000 -0.00018 -0.00019 2.85074 R8 2.03580 -0.00003 0.00000 -0.00011 -0.00010 2.03570 R9 2.48778 0.00000 0.00000 0.00002 0.00002 2.48780 R10 2.03109 0.00019 0.00000 0.00043 0.00043 2.03152 R11 2.48778 -0.00024 0.00000 -0.00035 -0.00035 2.48744 R12 2.03041 0.00001 0.00000 0.00004 0.00004 2.03045 R13 2.02852 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.03101 0.00003 0.00000 0.00007 0.00007 2.03108 R15 2.02871 -0.00005 0.00000 -0.00012 -0.00012 2.02860 A1 1.88321 0.00002 0.00001 -0.00025 -0.00024 1.88297 A2 1.89433 -0.00016 0.00000 -0.00111 -0.00111 1.89322 A3 1.90246 0.00010 0.00000 0.00144 0.00143 1.90389 A4 1.90636 -0.00010 -0.00002 -0.00092 -0.00094 1.90542 A5 1.92469 -0.00001 -0.00001 0.00030 0.00029 1.92498 A6 1.95129 0.00014 0.00002 0.00050 0.00052 1.95182 A7 1.90906 -0.00013 0.00002 -0.00055 -0.00053 1.90854 A8 1.89632 -0.00005 -0.00001 -0.00058 -0.00059 1.89573 A9 1.94894 0.00022 -0.00002 0.00109 0.00108 1.95002 A10 1.87684 0.00005 0.00000 0.00016 0.00016 1.87700 A11 1.91508 0.00002 0.00002 0.00071 0.00072 1.91581 A12 1.91608 -0.00012 -0.00001 -0.00088 -0.00089 1.91519 A13 2.01201 0.00002 0.00000 0.00011 0.00011 2.01212 A14 2.18239 -0.00001 0.00000 -0.00003 -0.00003 2.18236 A15 2.08877 -0.00001 0.00000 -0.00008 -0.00008 2.08869 A16 2.01679 -0.00001 0.00001 -0.00008 -0.00006 2.01673 A17 2.17288 0.00009 -0.00001 0.00035 0.00034 2.17322 A18 2.09338 -0.00007 -0.00001 -0.00025 -0.00026 2.09312 A19 2.12539 0.00001 0.00000 0.00001 0.00001 2.12540 A20 2.12643 0.00002 0.00000 0.00012 0.00012 2.12655 A21 2.03136 -0.00003 0.00000 -0.00013 -0.00013 2.03122 A22 2.12847 0.00002 0.00000 0.00011 0.00011 2.12859 A23 2.12572 -0.00004 0.00000 -0.00025 -0.00026 2.12546 A24 2.02899 0.00003 0.00000 0.00014 0.00014 2.02914 D1 -0.87298 0.00009 -0.00006 -0.00525 -0.00531 -0.87829 D2 1.17112 0.00005 -0.00005 -0.00570 -0.00575 1.16538 D3 -2.99620 0.00001 -0.00008 -0.00649 -0.00657 -3.00277 D4 1.17612 -0.00003 -0.00006 -0.00669 -0.00675 1.16937 D5 -3.06296 -0.00006 -0.00005 -0.00714 -0.00719 -3.07015 D6 -0.94711 -0.00011 -0.00008 -0.00793 -0.00801 -0.95512 D7 -2.97202 -0.00001 -0.00006 -0.00662 -0.00668 -2.97870 D8 -0.92791 -0.00005 -0.00006 -0.00706 -0.00712 -0.93503 D9 1.18795 -0.00009 -0.00009 -0.00786 -0.00794 1.18000 D10 -1.00518 0.00004 -0.00024 0.00500 0.00476 -1.00042 D11 2.14190 0.00005 -0.00028 0.00567 0.00540 2.14730 D12 -3.06955 -0.00003 -0.00024 0.00426 0.00401 -3.06553 D13 0.07753 -0.00003 -0.00028 0.00493 0.00465 0.08218 D14 1.08910 0.00000 -0.00023 0.00488 0.00465 1.09375 D15 -2.04701 0.00000 -0.00026 0.00555 0.00529 -2.04172 D16 -1.02194 0.00000 -0.00013 0.00437 0.00423 -1.01771 D17 2.10154 0.00003 -0.00015 0.00577 0.00563 2.10716 D18 3.14150 0.00000 -0.00016 0.00385 0.00369 -3.13799 D19 -0.01821 0.00003 -0.00017 0.00525 0.00508 -0.01313 D20 1.08241 0.00000 -0.00017 0.00376 0.00359 1.08600 D21 -2.07730 0.00002 -0.00018 0.00517 0.00498 -2.07232 D22 -0.00485 -0.00004 0.00005 -0.00185 -0.00180 -0.00665 D23 3.13925 0.00000 0.00005 -0.00070 -0.00065 3.13860 D24 -3.14073 -0.00003 0.00002 -0.00115 -0.00114 3.14132 D25 0.00336 0.00000 0.00002 0.00000 0.00001 0.00337 D26 0.01244 0.00002 0.00004 -0.00010 -0.00006 0.01238 D27 -3.12887 -0.00008 0.00000 -0.00255 -0.00255 -3.13142 D28 3.13517 0.00005 0.00002 0.00137 0.00139 3.13657 D29 -0.00614 -0.00005 -0.00002 -0.00108 -0.00110 -0.00724 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.016671 0.001800 NO RMS Displacement 0.005215 0.001200 NO Predicted change in Energy=-2.474474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011410 0.000873 0.014189 2 1 0 0.020834 -0.030657 1.100372 3 1 0 1.039677 0.008451 -0.327457 4 6 0 -0.690712 -1.282096 -0.509424 5 1 0 -0.252336 -2.151651 -0.032563 6 1 0 -1.738993 -1.245251 -0.223709 7 6 0 -0.699384 1.253636 -0.437026 8 1 0 -1.709105 1.364324 -0.078321 9 6 0 -0.575469 -1.409690 -2.008143 10 1 0 -0.980266 -0.591287 -2.575644 11 6 0 -0.180002 2.177921 -1.217461 12 1 0 0.823365 2.101895 -1.594223 13 1 0 -0.734282 3.049659 -1.509252 14 6 0 -0.010193 -2.423323 -2.629144 15 1 0 0.408932 -3.256053 -2.094268 16 1 0 0.055878 -2.464715 -3.699795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086681 0.000000 3 H 1.083565 1.754499 0.000000 4 C 1.553433 2.159592 2.166303 0.000000 5 H 2.169126 2.420079 2.534226 1.084295 0.000000 6 H 2.161789 2.515038 3.050170 1.087145 1.751642 7 C 1.509384 2.128782 2.141687 2.536780 3.458240 8 H 2.197210 2.515547 3.075104 2.868190 3.806094 9 C 2.534549 3.452560 2.728465 1.508548 2.134909 10 H 2.835721 3.850922 3.081265 2.197799 3.071136 11 C 2.508614 3.207881 2.643166 3.568453 4.489367 12 H 2.767771 3.528835 2.456419 3.862721 4.657099 13 H 3.488843 4.107150 3.713827 4.445858 5.428306 14 C 3.586698 4.431151 3.509061 2.501743 2.621959 15 H 3.900151 4.556262 3.765162 2.759974 2.430556 16 H 4.458114 5.382144 4.296170 3.483454 3.693453 6 7 8 9 10 6 H 0.000000 7 C 2.714908 0.000000 8 H 2.613792 1.077246 0.000000 9 C 2.136594 3.094683 3.564337 0.000000 10 H 2.556352 2.838366 3.254573 1.075035 0.000000 11 C 3.890514 1.316488 2.073098 3.694932 3.186471 12 H 4.432536 2.092227 3.042265 3.802538 3.386666 13 H 4.594378 2.092029 2.416236 4.489978 3.801866 14 C 3.187902 4.335941 4.872296 1.316295 2.073706 15 H 3.486532 4.930731 5.467908 2.094164 3.043447 16 H 4.097784 5.004220 5.558038 2.091260 2.418066 11 12 13 14 15 11 C 0.000000 12 H 1.074465 0.000000 13 H 1.073449 1.825305 0.000000 14 C 4.815925 4.716299 5.633115 0.000000 15 H 5.535676 5.397167 6.435152 1.074801 0.000000 16 H 5.269886 5.086885 5.985912 1.073487 1.824441 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 0.659574 0.917809 0.482624 2 1 0 1.010372 1.937624 0.616015 3 1 0 0.514314 0.484647 1.465163 4 6 0 -0.702555 0.959380 -0.263053 5 1 0 -1.363325 1.660413 0.234574 6 1 0 -0.534676 1.327118 -1.272245 7 6 0 1.696681 0.135738 -0.286149 8 1 0 1.958034 0.541124 -1.249381 9 6 0 -1.350816 -0.401663 -0.318167 10 1 0 -0.770756 -1.172653 -0.792302 11 6 0 2.271907 -0.971907 0.132631 12 1 0 2.036875 -1.405574 1.087183 13 1 0 3.003249 -1.488935 -0.459074 14 6 0 -2.535183 -0.684502 0.181742 15 1 0 -3.140542 0.059625 0.666524 16 1 0 -2.951194 -1.672518 0.125774 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9917975 1.9340901 1.6616607 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6968585262 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692660748 A.U. after 9 cycles Convg = 0.3363D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052892 -0.000022689 -0.000058620 2 1 -0.000004300 0.000010018 0.000000128 3 1 0.000040395 0.000028568 -0.000006995 4 6 -0.000061116 0.000195450 -0.000078537 5 1 0.000043009 -0.000005650 0.000007659 6 1 -0.000017446 -0.000046595 -0.000007414 7 6 0.000031961 -0.000026297 0.000065794 8 1 -0.000014078 0.000001698 -0.000015515 9 6 0.000015215 -0.000102577 0.000102226 10 1 0.000014325 0.000004039 -0.000007670 11 6 0.000025127 -0.000013928 0.000064490 12 1 -0.000005905 -0.000000228 -0.000017761 13 1 0.000001605 -0.000001656 -0.000007095 14 6 -0.000053189 -0.000036587 -0.000040861 15 1 0.000032953 0.000012896 -0.000000117 16 1 0.000004337 0.000003539 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195450 RMS 0.000046192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000182352 RMS 0.000039390 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= 8.63D-01 RLast= 2.67D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00252 0.00341 0.00655 0.01725 0.01825 Eigenvalues --- 0.03142 0.03208 0.03230 0.03469 0.04233 Eigenvalues --- 0.04929 0.05479 0.05511 0.09162 0.09815 Eigenvalues --- 0.12604 0.12807 0.15984 0.15992 0.16000 Eigenvalues --- 0.16007 0.16010 0.16144 0.21860 0.21979 Eigenvalues --- 0.22244 0.24954 0.28168 0.31607 0.31985 Eigenvalues --- 0.35156 0.35182 0.35384 0.36365 0.36398 Eigenvalues --- 0.36641 0.36657 0.36756 0.36819 0.37100 Eigenvalues --- 0.63043 0.636721000.000001000.000001000.00000 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=-7.12018780D-07. Quartic linear search produced a step of -0.12015. Iteration 1 RMS(Cart)= 0.00206798 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05353 0.00000 0.00001 0.00000 0.00001 2.05354 R2 2.04764 0.00004 -0.00001 0.00012 0.00011 2.04775 R3 2.93556 0.00000 0.00009 -0.00024 -0.00015 2.93541 R4 2.85232 -0.00008 -0.00002 -0.00022 -0.00024 2.85208 R5 2.04902 0.00003 -0.00012 0.00028 0.00016 2.04918 R6 2.05441 0.00001 0.00010 -0.00014 -0.00004 2.05437 R7 2.85074 -0.00004 0.00002 -0.00019 -0.00017 2.85058 R8 2.03570 0.00001 0.00001 0.00000 0.00001 2.03571 R9 2.48780 -0.00003 0.00000 -0.00003 -0.00004 2.48777 R10 2.03152 0.00000 -0.00005 0.00012 0.00007 2.03159 R11 2.48744 0.00003 0.00004 -0.00003 0.00001 2.48745 R12 2.03045 0.00000 0.00000 0.00001 0.00001 2.03045 R13 2.02853 0.00000 0.00000 0.00000 0.00000 2.02852 R14 2.03108 0.00000 -0.00001 0.00002 0.00001 2.03109 R15 2.02860 0.00000 0.00001 -0.00003 -0.00001 2.02858 A1 1.88297 0.00001 0.00003 -0.00014 -0.00011 1.88286 A2 1.89322 -0.00004 0.00013 -0.00050 -0.00037 1.89285 A3 1.90389 -0.00005 -0.00017 -0.00006 -0.00023 1.90366 A4 1.90542 0.00000 0.00011 0.00015 0.00026 1.90568 A5 1.92498 -0.00005 -0.00004 -0.00006 -0.00010 1.92488 A6 1.95182 0.00012 -0.00006 0.00058 0.00052 1.95234 A7 1.90854 -0.00009 0.00006 -0.00071 -0.00065 1.90789 A8 1.89573 0.00000 0.00007 0.00037 0.00045 1.89618 A9 1.95002 0.00018 -0.00013 0.00084 0.00071 1.95073 A10 1.87700 0.00002 -0.00002 -0.00010 -0.00012 1.87688 A11 1.91581 -0.00007 -0.00009 -0.00035 -0.00044 1.91537 A12 1.91519 -0.00006 0.00011 -0.00008 0.00002 1.91522 A13 2.01212 0.00003 -0.00001 0.00015 0.00014 2.01226 A14 2.18236 -0.00004 0.00000 -0.00017 -0.00017 2.18219 A15 2.08869 0.00001 0.00001 0.00003 0.00003 2.08872 A16 2.01673 -0.00002 0.00001 -0.00006 -0.00005 2.01667 A17 2.17322 0.00005 -0.00004 0.00027 0.00023 2.17345 A18 2.09312 -0.00003 0.00003 -0.00020 -0.00017 2.09295 A19 2.12540 0.00001 0.00000 0.00007 0.00006 2.12547 A20 2.12655 0.00000 -0.00001 0.00002 0.00001 2.12656 A21 2.03122 -0.00001 0.00002 -0.00009 -0.00007 2.03115 A22 2.12859 0.00001 -0.00001 0.00005 0.00004 2.12862 A23 2.12546 0.00000 0.00003 -0.00007 -0.00004 2.12542 A24 2.02914 0.00000 -0.00002 0.00002 0.00001 2.02915 D1 -0.87829 0.00000 0.00064 0.00047 0.00111 -0.87718 D2 1.16538 -0.00002 0.00069 0.00017 0.00086 1.16624 D3 -3.00277 0.00003 0.00079 0.00085 0.00164 -3.00113 D4 1.16937 0.00000 0.00081 0.00011 0.00092 1.17029 D5 -3.07015 -0.00002 0.00086 -0.00019 0.00067 -3.06948 D6 -0.95512 0.00002 0.00096 0.00048 0.00145 -0.95367 D7 -2.97870 0.00002 0.00080 0.00052 0.00133 -2.97737 D8 -0.93503 0.00000 0.00086 0.00022 0.00108 -0.93396 D9 1.18000 0.00004 0.00095 0.00090 0.00186 1.18186 D10 -1.00042 -0.00002 -0.00057 -0.00111 -0.00168 -1.00209 D11 2.14730 -0.00002 -0.00065 -0.00132 -0.00196 2.14533 D12 -3.06553 0.00002 -0.00048 -0.00086 -0.00134 -3.06688 D13 0.08218 0.00002 -0.00056 -0.00107 -0.00163 0.08055 D14 1.09375 -0.00003 -0.00056 -0.00141 -0.00197 1.09179 D15 -2.04172 -0.00003 -0.00064 -0.00162 -0.00225 -2.04397 D16 -1.01771 -0.00004 -0.00051 -0.00024 -0.00075 -1.01845 D17 2.10716 -0.00003 -0.00068 0.00053 -0.00014 2.10702 D18 -3.13799 0.00000 -0.00044 0.00034 -0.00010 -3.13809 D19 -0.01313 0.00000 -0.00061 0.00111 0.00050 -0.01262 D20 1.08600 0.00004 -0.00043 0.00072 0.00029 1.08629 D21 -2.07232 0.00004 -0.00060 0.00149 0.00090 -2.07142 D22 -0.00665 0.00002 0.00022 0.00029 0.00050 -0.00614 D23 3.13860 0.00000 0.00008 0.00006 0.00014 3.13874 D24 3.14132 0.00001 0.00014 0.00007 0.00020 3.14152 D25 0.00337 -0.00001 0.00000 -0.00016 -0.00016 0.00321 D26 0.01238 -0.00003 0.00001 -0.00076 -0.00076 0.01163 D27 -3.13142 0.00000 0.00031 -0.00092 -0.00062 -3.13204 D28 3.13657 -0.00003 -0.00017 0.00004 -0.00013 3.13644 D29 -0.00724 0.00001 0.00013 -0.00012 0.00001 -0.00722 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.006507 0.001800 NO RMS Displacement 0.002068 0.001200 NO Predicted change in Energy=-3.967412D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011454 0.001301 0.012850 2 1 0 0.021611 -0.030763 1.099014 3 1 0 1.039584 0.009300 -0.329383 4 6 0 -0.690809 -1.281657 -0.510358 5 1 0 -0.252147 -2.150777 -0.032779 6 1 0 -1.739104 -1.245087 -0.224735 7 6 0 -0.699558 1.254317 -0.436894 8 1 0 -1.709560 1.364159 -0.078699 9 6 0 -0.575402 -1.411060 -2.008820 10 1 0 -0.980438 -0.593435 -2.577340 11 6 0 -0.179825 2.180007 -1.215395 12 1 0 0.823758 2.104793 -1.591755 13 1 0 -0.734124 3.052047 -1.506237 14 6 0 -0.010387 -2.425468 -2.628806 15 1 0 0.409114 -3.257485 -2.093100 16 1 0 0.055185 -2.468158 -3.699431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086685 0.000000 3 H 1.083623 1.754479 0.000000 4 C 1.553351 2.159250 2.166467 0.000000 5 H 2.168641 2.418751 2.534260 1.084378 0.000000 6 H 2.162032 2.515355 3.050499 1.087125 1.751617 7 C 1.509257 2.128504 2.141551 2.537053 3.458055 8 H 2.197192 2.515903 3.075106 2.867844 3.805382 9 C 2.535017 3.452576 2.728756 1.508459 2.134576 10 H 2.836661 3.851789 3.081734 2.197714 3.070914 11 C 2.508373 3.206956 2.642715 3.569496 4.489933 12 H 2.767539 3.527645 2.455861 3.864114 4.658095 13 H 3.488634 4.106360 3.713400 4.446869 5.428882 14 C 3.587203 4.430833 3.509683 2.501818 2.621690 15 H 3.900364 4.555380 3.765643 2.760217 2.430430 16 H 4.458830 5.382109 4.296982 3.483457 3.693172 6 7 8 9 10 6 H 0.000000 7 C 2.715269 0.000000 8 H 2.613497 1.077252 0.000000 9 C 2.136517 3.096869 3.565602 0.000000 10 H 2.556359 2.841582 3.256838 1.075072 0.000000 11 C 3.891533 1.316469 2.073107 3.698887 3.191842 12 H 4.433813 2.092249 3.042297 3.806943 3.392187 13 H 4.595388 2.092015 2.416259 4.494119 3.807555 14 C 3.187682 4.338231 4.873551 1.316301 2.073642 15 H 3.486456 4.932395 5.468655 2.094197 3.043437 16 H 4.097424 5.007055 5.559737 2.091235 2.417890 11 12 13 14 15 11 C 0.000000 12 H 1.074468 0.000000 13 H 1.073449 1.825267 0.000000 14 C 4.820460 4.721709 5.638007 0.000000 15 H 5.539272 5.401602 6.439068 1.074809 0.000000 16 H 5.275519 5.093612 5.992143 1.073480 1.824445 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 0.659478 0.916455 0.482570 2 1 0 1.009670 1.936377 0.616773 3 1 0 0.514561 0.482486 1.464867 4 6 0 -0.702582 0.958379 -0.263042 5 1 0 -1.362708 1.659777 0.235104 6 1 0 -0.535139 1.326264 -1.272232 7 6 0 1.697329 0.135872 -0.286464 8 1 0 1.957575 0.541250 -1.250006 9 6 0 -1.352334 -0.401858 -0.318037 10 1 0 -0.773335 -1.173387 -0.792675 11 6 0 2.274684 -0.970505 0.132677 12 1 0 2.040692 -1.404241 1.087456 13 1 0 3.006623 -1.486619 -0.459086 14 6 0 -2.536981 -0.683619 0.181836 15 1 0 -3.141406 0.060875 0.667235 16 1 0 -2.954099 -1.671130 0.125317 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0031755 1.9311402 1.6601778 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6705276100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692661150 A.U. after 8 cycles Convg = 0.6266D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034683 -0.000016861 -0.000014689 2 1 0.000006811 0.000011859 0.000011635 3 1 -0.000002876 -0.000002267 -0.000002550 4 6 0.000077813 0.000012224 -0.000002763 5 1 -0.000008532 0.000007467 -0.000002878 6 1 -0.000019395 -0.000004111 0.000000920 7 6 0.000010065 -0.000013833 0.000013238 8 1 -0.000006493 0.000000686 -0.000012498 9 6 -0.000041882 -0.000004213 0.000024277 10 1 0.000022117 0.000008099 -0.000005540 11 6 0.000002728 0.000005704 0.000005328 12 1 -0.000003864 -0.000001771 -0.000004247 13 1 0.000002689 0.000004130 0.000000362 14 6 -0.000034360 -0.000025510 -0.000008900 15 1 0.000014057 0.000009999 0.000000056 16 1 0.000015805 0.000008398 -0.000001751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077813 RMS 0.000017714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022938 RMS 0.000007661 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= 1.01D+00 RLast= 6.30D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00266 0.00342 0.00576 0.01724 0.01911 Eigenvalues --- 0.03161 0.03192 0.03217 0.03670 0.04232 Eigenvalues --- 0.05178 0.05458 0.05540 0.09155 0.09768 Eigenvalues --- 0.12564 0.12932 0.15964 0.15988 0.16001 Eigenvalues --- 0.16006 0.16025 0.16128 0.21275 0.21975 Eigenvalues --- 0.22211 0.23802 0.28482 0.31620 0.32000 Eigenvalues --- 0.35133 0.35227 0.35484 0.36387 0.36419 Eigenvalues --- 0.36654 0.36662 0.36782 0.36821 0.37444 Eigenvalues --- 0.63104 0.637271000.000001000.000001000.00000 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=-1.09960151D-07. Quartic linear search produced a step of 0.01366. Iteration 1 RMS(Cart)= 0.00066917 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05354 0.00001 0.00000 0.00003 0.00003 2.05357 R2 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R3 2.93541 -0.00002 0.00000 -0.00012 -0.00012 2.93529 R4 2.85208 -0.00001 0.00000 -0.00006 -0.00006 2.85202 R5 2.04918 -0.00001 0.00000 0.00000 0.00000 2.04918 R6 2.05437 0.00002 0.00000 0.00004 0.00004 2.05441 R7 2.85058 -0.00001 0.00000 -0.00006 -0.00006 2.85051 R8 2.03571 0.00000 0.00000 0.00001 0.00001 2.03572 R9 2.48777 0.00001 0.00000 0.00000 0.00000 2.48777 R10 2.03159 0.00000 0.00000 0.00002 0.00002 2.03161 R11 2.48745 0.00001 0.00000 0.00001 0.00001 2.48746 R12 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R13 2.02852 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02858 0.00000 0.00000 0.00000 0.00000 2.02859 A1 1.88286 0.00000 0.00000 -0.00004 -0.00004 1.88281 A2 1.89285 0.00001 -0.00001 0.00005 0.00005 1.89290 A3 1.90366 -0.00001 0.00000 -0.00004 -0.00004 1.90362 A4 1.90568 -0.00001 0.00000 -0.00001 -0.00001 1.90568 A5 1.92488 0.00000 0.00000 -0.00008 -0.00008 1.92480 A6 1.95234 0.00001 0.00001 0.00011 0.00012 1.95246 A7 1.90789 0.00000 -0.00001 0.00001 0.00000 1.90789 A8 1.89618 0.00000 0.00001 0.00000 0.00001 1.89619 A9 1.95073 0.00001 0.00001 0.00014 0.00015 1.95088 A10 1.87688 0.00000 0.00000 -0.00006 -0.00006 1.87683 A11 1.91537 0.00000 -0.00001 0.00003 0.00003 1.91540 A12 1.91522 -0.00001 0.00000 -0.00014 -0.00014 1.91508 A13 2.01226 0.00001 0.00000 0.00007 0.00007 2.01233 A14 2.18219 0.00000 0.00000 -0.00004 -0.00004 2.18215 A15 2.08872 -0.00001 0.00000 -0.00003 -0.00003 2.08869 A16 2.01667 0.00000 0.00000 0.00002 0.00002 2.01669 A17 2.17345 0.00001 0.00000 0.00006 0.00007 2.17352 A18 2.09295 -0.00001 0.00000 -0.00009 -0.00009 2.09286 A19 2.12547 0.00000 0.00000 0.00000 0.00001 2.12547 A20 2.12656 0.00000 0.00000 0.00003 0.00003 2.12659 A21 2.03115 0.00000 0.00000 -0.00003 -0.00003 2.03112 A22 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A23 2.12542 0.00000 0.00000 -0.00001 -0.00001 2.12541 A24 2.02915 0.00000 0.00000 0.00001 0.00001 2.02915 D1 -0.87718 0.00000 0.00002 -0.00061 -0.00060 -0.87777 D2 1.16624 0.00000 0.00001 -0.00067 -0.00066 1.16558 D3 -3.00113 -0.00001 0.00002 -0.00075 -0.00073 -3.00186 D4 1.17029 0.00000 0.00001 -0.00064 -0.00063 1.16966 D5 -3.06948 0.00000 0.00001 -0.00070 -0.00069 -3.07017 D6 -0.95367 -0.00001 0.00002 -0.00078 -0.00076 -0.95443 D7 -2.97737 0.00000 0.00002 -0.00067 -0.00065 -2.97802 D8 -0.93396 0.00000 0.00001 -0.00073 -0.00072 -0.93467 D9 1.18186 -0.00001 0.00003 -0.00081 -0.00079 1.18107 D10 -1.00209 -0.00001 -0.00002 -0.00096 -0.00098 -1.00308 D11 2.14533 -0.00001 -0.00003 -0.00095 -0.00097 2.14436 D12 -3.06688 0.00000 -0.00002 -0.00084 -0.00086 -3.06774 D13 0.08055 0.00000 -0.00002 -0.00082 -0.00085 0.07970 D14 1.09179 0.00000 -0.00003 -0.00085 -0.00088 1.09091 D15 -2.04397 0.00000 -0.00003 -0.00083 -0.00087 -2.04484 D16 -1.01845 0.00002 -0.00001 0.00101 0.00100 -1.01746 D17 2.10702 0.00000 0.00000 0.00050 0.00050 2.10751 D18 -3.13809 0.00000 0.00000 0.00088 0.00088 -3.13722 D19 -0.01262 -0.00001 0.00001 0.00037 0.00038 -0.01224 D20 1.08629 0.00001 0.00000 0.00101 0.00101 1.08731 D21 -2.07142 0.00000 0.00001 0.00050 0.00051 -2.07091 D22 -0.00614 0.00000 0.00001 0.00019 0.00020 -0.00594 D23 3.13874 0.00000 0.00000 0.00009 0.00009 3.13883 D24 3.14152 0.00001 0.00000 0.00021 0.00021 -3.14146 D25 0.00321 0.00000 0.00000 0.00010 0.00010 0.00331 D26 0.01163 -0.00001 -0.00001 -0.00022 -0.00023 0.01140 D27 -3.13204 0.00002 -0.00001 0.00066 0.00065 -3.13138 D28 3.13644 -0.00002 0.00000 -0.00075 -0.00075 3.13569 D29 -0.00722 0.00001 0.00000 0.00013 0.00013 -0.00709 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002803 0.001800 NO RMS Displacement 0.000669 0.001200 YES Predicted change in Energy=-5.505121D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011337 0.001411 0.012825 2 1 0 0.021295 -0.030319 1.099019 3 1 0 1.039552 0.009559 -0.329172 4 6 0 -0.690462 -1.281810 -0.510171 5 1 0 -0.251271 -2.150734 -0.032719 6 1 0 -1.738703 -1.245757 -0.224198 7 6 0 -0.699712 1.254204 -0.437368 8 1 0 -1.710118 1.363648 -0.080183 9 6 0 -0.575696 -1.411245 -2.008646 10 1 0 -0.980532 -0.593406 -2.577019 11 6 0 -0.179536 2.180215 -1.215194 12 1 0 0.824383 2.105342 -1.590718 13 1 0 -0.733810 3.052157 -1.506387 14 6 0 -0.010968 -2.425640 -2.628930 15 1 0 0.408957 -3.257581 -2.093441 16 1 0 0.054637 -2.468007 -3.699568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086703 0.000000 3 H 1.083630 1.754471 0.000000 4 C 1.553288 2.159241 2.166413 0.000000 5 H 2.168586 2.418942 2.533964 1.084379 0.000000 6 H 2.162001 2.515111 3.050498 1.087147 1.751599 7 C 1.509223 2.128458 2.141468 2.537076 3.458098 8 H 2.197214 2.516237 3.075099 2.867584 3.805439 9 C 2.535064 3.452671 2.729165 1.508427 2.134568 10 H 2.836353 3.851490 3.081740 2.197703 3.070920 11 C 2.508316 3.206614 2.642528 3.569835 4.490046 12 H 2.767475 3.527135 2.455626 3.864600 4.658173 13 H 3.488596 4.106091 3.713227 4.447202 5.429053 14 C 3.587470 4.431277 3.510367 2.501839 2.621762 15 H 3.900703 4.556018 3.766232 2.760278 2.430553 16 H 4.458896 5.382367 4.297436 3.483459 3.693240 6 7 8 9 10 6 H 0.000000 7 C 2.715648 0.000000 8 H 2.613532 1.077255 0.000000 9 C 2.136405 3.096597 3.564536 0.000000 10 H 2.556589 2.840885 3.255234 1.075082 0.000000 11 C 3.892346 1.316470 2.073092 3.699337 3.192043 12 H 4.434709 2.092252 3.042289 3.808053 3.393192 13 H 4.596290 2.092033 2.416257 4.494355 3.807527 14 C 3.187465 4.338037 4.872569 1.316308 2.073604 15 H 3.486252 4.932335 5.468039 2.094203 3.043412 16 H 4.097336 5.006580 5.558407 2.091239 2.417813 11 12 13 14 15 11 C 0.000000 12 H 1.074466 0.000000 13 H 1.073451 1.825250 0.000000 14 C 4.820889 4.722869 5.638162 0.000000 15 H 5.539609 5.402430 6.439204 1.074807 0.000000 16 H 5.275691 5.094632 5.991987 1.073482 1.824449 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 0.659590 0.916527 0.482277 2 1 0 1.010040 1.936432 0.616080 3 1 0 0.515058 0.482855 1.464771 4 6 0 -0.702756 0.958456 -0.262677 5 1 0 -1.362757 1.659628 0.235955 6 1 0 -0.535839 1.326700 -1.271847 7 6 0 1.697045 0.135580 -0.286856 8 1 0 1.956417 0.540076 -1.251007 9 6 0 -1.352412 -0.401778 -0.318013 10 1 0 -0.773161 -1.173290 -0.792394 11 6 0 2.275073 -0.970216 0.132897 12 1 0 2.041845 -1.403203 1.088199 13 1 0 3.006765 -1.486651 -0.458896 14 6 0 -2.537053 -0.683815 0.181737 15 1 0 -3.141498 0.060427 0.667494 16 1 0 -2.953794 -1.671500 0.125453 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0036187 1.9309757 1.6600732 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6699183190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692661198 A.U. after 8 cycles Convg = 0.4310D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000957 -0.000011487 -0.000006700 2 1 0.000003369 0.000001952 0.000000953 3 1 -0.000002971 -0.000003037 -0.000000880 4 6 0.000012687 -0.000019398 0.000014296 5 1 -0.000008232 0.000006622 -0.000004438 6 1 -0.000009143 0.000001536 0.000009436 7 6 -0.000006346 0.000003574 -0.000003721 8 1 -0.000001303 0.000000706 -0.000001672 9 6 0.000016011 0.000020333 -0.000011753 10 1 -0.000000706 -0.000005276 0.000001979 11 6 -0.000002399 0.000005524 -0.000003965 12 1 0.000000634 -0.000000025 0.000001469 13 1 0.000000836 0.000001290 0.000002457 14 6 0.000018577 0.000007773 0.000003845 15 1 -0.000009409 -0.000004691 -0.000000581 16 1 -0.000010649 -0.000005394 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020333 RMS 0.000007786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019641 RMS 0.000005566 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= 8.74D-01 RLast= 3.73D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00271 0.00347 0.00401 0.01723 0.01969 Eigenvalues --- 0.03168 0.03184 0.03222 0.04218 0.04744 Eigenvalues --- 0.05154 0.05452 0.05515 0.09198 0.09801 Eigenvalues --- 0.12876 0.13024 0.15937 0.15991 0.16002 Eigenvalues --- 0.16003 0.16021 0.16083 0.21610 0.22113 Eigenvalues --- 0.22503 0.24960 0.28813 0.31605 0.32681 Eigenvalues --- 0.35132 0.35225 0.35473 0.36383 0.36427 Eigenvalues --- 0.36654 0.36658 0.36787 0.36820 0.37522 Eigenvalues --- 0.63096 0.637461000.000001000.000001000.00000 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=-2.81416622D-08. Quartic linear search produced a step of -0.11215. Iteration 1 RMS(Cart)= 0.00052285 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05357 0.00000 0.00000 0.00001 0.00001 2.05358 R2 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R3 2.93529 -0.00001 0.00001 -0.00007 -0.00006 2.93523 R4 2.85202 0.00001 0.00001 0.00002 0.00003 2.85204 R5 2.04918 -0.00001 0.00000 -0.00002 -0.00002 2.04916 R6 2.05441 0.00001 0.00000 0.00003 0.00003 2.05444 R7 2.85051 0.00001 0.00001 0.00000 0.00001 2.85052 R8 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R9 2.48777 0.00000 0.00000 0.00001 0.00001 2.48777 R10 2.03161 0.00000 0.00000 0.00000 0.00000 2.03161 R11 2.48746 0.00000 0.00000 0.00000 0.00000 2.48746 R12 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R13 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 1.88281 0.00000 0.00000 -0.00003 -0.00003 1.88279 A2 1.89290 0.00000 -0.00001 0.00001 0.00000 1.89290 A3 1.90362 0.00000 0.00000 -0.00003 -0.00002 1.90359 A4 1.90568 0.00000 0.00000 -0.00001 -0.00001 1.90567 A5 1.92480 0.00000 0.00001 0.00000 0.00001 1.92482 A6 1.95246 0.00000 -0.00001 0.00005 0.00004 1.95250 A7 1.90789 0.00001 0.00000 0.00004 0.00004 1.90793 A8 1.89619 0.00000 0.00000 -0.00004 -0.00004 1.89615 A9 1.95088 -0.00002 -0.00002 0.00001 -0.00001 1.95087 A10 1.87683 0.00000 0.00001 -0.00004 -0.00003 1.87679 A11 1.91540 0.00000 0.00000 0.00001 0.00001 1.91541 A12 1.91508 0.00001 0.00002 0.00001 0.00002 1.91510 A13 2.01233 0.00000 -0.00001 0.00003 0.00002 2.01235 A14 2.18215 0.00001 0.00000 0.00000 0.00001 2.18216 A15 2.08869 0.00000 0.00000 -0.00003 -0.00003 2.08866 A16 2.01669 0.00000 0.00000 0.00001 0.00001 2.01670 A17 2.17352 0.00000 -0.00001 0.00002 0.00001 2.17353 A18 2.09286 0.00000 0.00001 -0.00003 -0.00002 2.09284 A19 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A20 2.12659 0.00000 0.00000 0.00001 0.00001 2.12659 A21 2.03112 0.00000 0.00000 -0.00001 -0.00001 2.03112 A22 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A23 2.12541 0.00000 0.00000 -0.00001 0.00000 2.12541 A24 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 D1 -0.87777 0.00000 0.00007 0.00020 0.00026 -0.87751 D2 1.16558 0.00000 0.00007 0.00015 0.00023 1.16581 D3 -3.00186 0.00000 0.00008 0.00014 0.00023 -3.00164 D4 1.16966 0.00000 0.00007 0.00016 0.00023 1.16989 D5 -3.07017 0.00000 0.00008 0.00011 0.00019 -3.06998 D6 -0.95443 0.00000 0.00009 0.00010 0.00019 -0.95424 D7 -2.97802 0.00000 0.00007 0.00019 0.00026 -2.97776 D8 -0.93467 0.00000 0.00008 0.00015 0.00023 -0.93444 D9 1.18107 0.00000 0.00009 0.00014 0.00023 1.18130 D10 -1.00308 0.00000 0.00011 -0.00052 -0.00041 -1.00349 D11 2.14436 0.00000 0.00011 -0.00059 -0.00048 2.14388 D12 -3.06774 0.00000 0.00010 -0.00047 -0.00037 -3.06811 D13 0.07970 0.00000 0.00009 -0.00053 -0.00044 0.07926 D14 1.09091 0.00000 0.00010 -0.00049 -0.00040 1.09051 D15 -2.04484 0.00000 0.00010 -0.00056 -0.00046 -2.04530 D16 -1.01746 0.00000 -0.00011 0.00069 0.00058 -1.01688 D17 2.10751 0.00001 -0.00006 0.00081 0.00076 2.10827 D18 -3.13722 0.00000 -0.00010 0.00062 0.00052 -3.13669 D19 -0.01224 0.00001 -0.00004 0.00074 0.00070 -0.01154 D20 1.08731 0.00000 -0.00011 0.00065 0.00054 1.08785 D21 -2.07091 0.00000 -0.00006 0.00078 0.00072 -2.07019 D22 -0.00594 0.00000 -0.00002 0.00006 0.00004 -0.00591 D23 3.13883 0.00000 -0.00001 0.00012 0.00011 3.13893 D24 -3.14146 0.00000 -0.00002 -0.00001 -0.00003 -3.14149 D25 0.00331 0.00000 -0.00001 0.00005 0.00004 0.00335 D26 0.01140 0.00001 0.00003 -0.00003 0.00000 0.01140 D27 -3.13138 -0.00001 -0.00007 -0.00019 -0.00026 -3.13165 D28 3.13569 0.00001 0.00008 0.00010 0.00018 3.13587 D29 -0.00709 -0.00001 -0.00001 -0.00006 -0.00008 -0.00717 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001661 0.001800 YES RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-1.485007D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5533 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5092 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0844 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5084 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0751 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3163 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0745 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0735 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8773 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4552 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.0691 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1873 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.2831 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.8676 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.314 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.6435 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.7769 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.5342 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.7442 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.7259 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.2981 -DE/DX = 0.0 ! ! A14 A(1,7,11) 125.0279 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6732 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5478 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.5336 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.9118 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.7806 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8443 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3748 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.9611 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.7771 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2618 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -50.2927 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 66.7828 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -171.994 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 67.0165 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -175.908 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -54.6849 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -170.6282 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -53.5527 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 67.6704 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -57.4721 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) 122.8627 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -175.7683 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) 4.5666 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 62.5045 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) -117.1607 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -58.2961 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) 120.7516 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -179.7492 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) -0.7015 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 62.2981 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) -118.6543 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) -0.3406 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) 179.8415 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -179.9922 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) 0.1899 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) 0.6531 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) -179.4151 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 179.6618 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -0.4064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011337 0.001411 0.012825 2 1 0 0.021295 -0.030319 1.099019 3 1 0 1.039552 0.009559 -0.329172 4 6 0 -0.690462 -1.281810 -0.510171 5 1 0 -0.251271 -2.150734 -0.032719 6 1 0 -1.738703 -1.245757 -0.224198 7 6 0 -0.699712 1.254204 -0.437368 8 1 0 -1.710118 1.363648 -0.080183 9 6 0 -0.575696 -1.411245 -2.008646 10 1 0 -0.980532 -0.593406 -2.577019 11 6 0 -0.179536 2.180215 -1.215194 12 1 0 0.824383 2.105342 -1.590718 13 1 0 -0.733810 3.052157 -1.506387 14 6 0 -0.010968 -2.425640 -2.628930 15 1 0 0.408957 -3.257581 -2.093441 16 1 0 0.054637 -2.468007 -3.699568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086703 0.000000 3 H 1.083630 1.754471 0.000000 4 C 1.553288 2.159241 2.166413 0.000000 5 H 2.168586 2.418942 2.533964 1.084379 0.000000 6 H 2.162001 2.515111 3.050498 1.087147 1.751599 7 C 1.509223 2.128458 2.141468 2.537076 3.458098 8 H 2.197214 2.516237 3.075099 2.867584 3.805439 9 C 2.535064 3.452671 2.729165 1.508427 2.134568 10 H 2.836353 3.851490 3.081740 2.197703 3.070920 11 C 2.508316 3.206614 2.642528 3.569835 4.490046 12 H 2.767475 3.527135 2.455626 3.864600 4.658173 13 H 3.488596 4.106091 3.713227 4.447202 5.429053 14 C 3.587470 4.431277 3.510367 2.501839 2.621762 15 H 3.900703 4.556018 3.766232 2.760278 2.430553 16 H 4.458896 5.382367 4.297436 3.483459 3.693240 6 7 8 9 10 6 H 0.000000 7 C 2.715648 0.000000 8 H 2.613532 1.077255 0.000000 9 C 2.136405 3.096597 3.564536 0.000000 10 H 2.556589 2.840885 3.255234 1.075082 0.000000 11 C 3.892346 1.316470 2.073092 3.699337 3.192043 12 H 4.434709 2.092252 3.042289 3.808053 3.393192 13 H 4.596290 2.092033 2.416257 4.494355 3.807527 14 C 3.187465 4.338037 4.872569 1.316308 2.073604 15 H 3.486252 4.932335 5.468039 2.094203 3.043412 16 H 4.097336 5.006580 5.558407 2.091239 2.417813 11 12 13 14 15 11 C 0.000000 12 H 1.074466 0.000000 13 H 1.073451 1.825250 0.000000 14 C 4.820889 4.722869 5.638162 0.000000 15 H 5.539609 5.402430 6.439204 1.074807 0.000000 16 H 5.275691 5.094632 5.991987 1.073482 1.824449 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 0.659590 0.916527 0.482277 2 1 0 1.010040 1.936432 0.616080 3 1 0 0.515058 0.482855 1.464771 4 6 0 -0.702756 0.958456 -0.262677 5 1 0 -1.362757 1.659628 0.235955 6 1 0 -0.535839 1.326700 -1.271847 7 6 0 1.697045 0.135580 -0.286856 8 1 0 1.956417 0.540076 -1.251007 9 6 0 -1.352412 -0.401778 -0.318013 10 1 0 -0.773161 -1.173290 -0.792394 11 6 0 2.275073 -0.970216 0.132897 12 1 0 2.041845 -1.403203 1.088199 13 1 0 3.006765 -1.486651 -0.458896 14 6 0 -2.537053 -0.683815 0.181737 15 1 0 -3.141498 0.060427 0.667494 16 1 0 -2.953794 -1.671500 0.125453 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0036187 1.9309757 1.6600732 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17352 -11.16858 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86555 Alpha occ. eigenvalues -- -0.76630 -0.74782 -0.65287 -0.63720 -0.60046 Alpha occ. eigenvalues -- -0.59744 -0.54806 -0.52245 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30099 0.30626 Alpha virt. eigenvalues -- 0.30957 0.33293 0.35813 0.36381 0.37587 Alpha virt. eigenvalues -- 0.38115 0.38939 0.43553 0.50524 0.52541 Alpha virt. eigenvalues -- 0.59834 0.60601 0.86674 0.87430 0.94275 Alpha virt. eigenvalues -- 0.95006 0.96968 1.01303 1.02705 1.04081 Alpha virt. eigenvalues -- 1.08685 1.10361 1.11571 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29573 1.31552 1.34791 Alpha virt. eigenvalues -- 1.34969 1.38375 1.40005 1.40322 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53731 1.59666 1.63878 1.66015 Alpha virt. eigenvalues -- 1.73929 1.77059 2.01308 2.08169 2.33013 Alpha virt. eigenvalues -- 2.48424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455922 0.386845 0.388733 0.248864 -0.037518 -0.048708 2 H 0.386845 0.503848 -0.021920 -0.044841 -0.002191 -0.000458 3 H 0.388733 -0.021920 0.489416 -0.041344 -0.000746 0.003157 4 C 0.248864 -0.044841 -0.041344 5.462608 0.393960 0.383749 5 H -0.037518 -0.002191 -0.000746 0.393960 0.491695 -0.023283 6 H -0.048708 -0.000458 0.003157 0.383749 -0.023283 0.514254 7 C 0.270162 -0.048689 -0.048854 -0.091476 0.003526 -0.001450 8 H -0.040629 -0.000657 0.002209 0.000040 -0.000037 0.001975 9 C -0.090463 0.004086 -0.000313 0.265672 -0.050610 -0.048369 10 H -0.001718 0.000020 0.000338 -0.039529 0.002173 -0.000053 11 C -0.078914 0.001064 0.001848 0.000611 -0.000048 0.000181 12 H -0.001786 0.000055 0.002247 0.000001 0.000000 0.000006 13 H 0.002579 -0.000063 0.000054 -0.000071 0.000001 0.000000 14 C 0.000536 -0.000026 0.000866 -0.080372 0.001971 0.000672 15 H 0.000013 -0.000001 0.000046 -0.001840 0.002397 0.000082 16 H -0.000070 0.000001 -0.000011 0.002671 0.000058 -0.000066 7 8 9 10 11 12 1 C 0.270162 -0.040629 -0.090463 -0.001718 -0.078914 -0.001786 2 H -0.048689 -0.000657 0.004086 0.000020 0.001064 0.000055 3 H -0.048854 0.002209 -0.000313 0.000338 0.001848 0.002247 4 C -0.091476 0.000040 0.265672 -0.039529 0.000611 0.000001 5 H 0.003526 -0.000037 -0.050610 0.002173 -0.000048 0.000000 6 H -0.001450 0.001975 -0.048369 -0.000053 0.000181 0.000006 7 C 5.288909 0.397760 -0.000172 0.004255 0.541973 -0.054378 8 H 0.397760 0.460404 0.000154 0.000078 -0.041057 0.002299 9 C -0.000172 0.000154 5.290692 0.394994 0.000112 0.000067 10 H 0.004255 0.000078 0.394994 0.441895 0.001672 0.000050 11 C 0.541973 -0.041057 0.000112 0.001672 5.195649 0.399409 12 H -0.054378 0.002299 0.000067 0.000050 0.399409 0.464948 13 H -0.051578 -0.002096 0.000002 0.000035 0.395993 -0.021370 14 C 0.000198 0.000000 0.544553 -0.038976 0.000054 0.000004 15 H -0.000001 0.000000 -0.054820 0.002189 0.000000 0.000000 16 H 0.000001 0.000000 -0.051771 -0.001941 0.000000 0.000000 13 14 15 16 1 C 0.002579 0.000536 0.000013 -0.000070 2 H -0.000063 -0.000026 -0.000001 0.000001 3 H 0.000054 0.000866 0.000046 -0.000011 4 C -0.000071 -0.080372 -0.001840 0.002671 5 H 0.000001 0.001971 0.002397 0.000058 6 H 0.000000 0.000672 0.000082 -0.000066 7 C -0.051578 0.000198 -0.000001 0.000001 8 H -0.002096 0.000000 0.000000 0.000000 9 C 0.000002 0.544553 -0.054820 -0.051771 10 H 0.000035 -0.038976 0.002189 -0.001941 11 C 0.395993 0.000054 0.000000 0.000000 12 H -0.021370 0.000004 0.000000 0.000000 13 H 0.466351 0.000000 0.000000 0.000000 14 C 0.000000 5.195748 0.399796 0.396777 15 H 0.000000 0.399796 0.472548 -0.021972 16 H 0.000000 0.396777 -0.021972 0.467841 Mulliken atomic charges: 1 1 C -0.453848 2 H 0.222928 3 H 0.224273 4 C -0.458703 5 H 0.218655 6 H 0.218311 7 C -0.210186 8 H 0.219557 9 C -0.203813 10 H 0.234519 11 C -0.418547 12 H 0.208449 13 H 0.210161 14 C -0.421803 15 H 0.201564 16 H 0.208482 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006647 2 H 0.000000 3 H 0.000000 4 C -0.021737 5 H 0.000000 6 H 0.000000 7 C 0.009371 8 H 0.000000 9 C 0.030706 10 H 0.000000 11 C 0.000064 12 H 0.000000 13 H 0.000000 14 C -0.011757 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 771.8771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2967 Z= -0.0514 Tot= 0.3404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0533 YY= -37.4368 ZZ= -39.2164 XY= -0.8866 XZ= -2.1058 YZ= -0.1624 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1512 YY= 1.4654 ZZ= -0.3142 XY= -0.8866 XZ= -2.1058 YZ= -0.1624 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7318 YYY= -0.4763 ZZZ= -0.0842 XYY= -0.1261 XXY= -4.9249 XXZ= 1.0562 XZZ= 3.9928 YZZ= 0.8131 YYZ= 0.1315 XYZ= -1.8104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.5882 YYYY= -212.9798 ZZZZ= -90.0464 XXXY= -11.1785 XXXZ= -30.3342 YYYX= 2.8034 YYYZ= 1.4217 ZZZX= -2.5900 ZZZY= -2.9655 XXYY= -148.4844 XXZZ= -145.8072 YYZZ= -50.9752 XXYZ= 1.3019 YYXZ= 0.0210 ZZXY= -3.3456 N-N= 2.176699183190D+02 E-N=-9.735567420221D+02 KE= 2.312810711589D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 H,4,B5,1,A4,3,D3,0 C,1,B6,4,A5,6,D4,0 H,7,B7,1,A6,4,D5,0 C,4,B8,1,A7,7,D6,0 H,9,B9,4,A8,1,D7,0 C,7,B10,1,A9,4,D8,0 H,11,B11,7,A10,1,D9,0 H,11,B12,7,A11,1,D10,0 C,9,B13,4,A12,1,D11,0 H,14,B14,9,A13,4,D12,0 H,14,B15,9,A14,4,D13,0 Variables: B1=1.08670343 B2=1.0836299 B3=1.55328782 B4=1.08437863 B5=1.08714745 B6=1.50922305 B7=1.07725516 B8=1.50842669 B9=1.07508198 B10=1.31647012 B11=1.07446604 B12=1.07345113 B13=1.3163083 B14=1.07480732 B15=1.07348208 A1=107.87731522 A2=109.18733702 A3=109.31402399 A4=108.64351438 A5=111.86755707 A6=115.29809762 A7=111.7769355 A8=115.54782115 A9=125.02788689 A10=121.78062662 A11=121.84434847 A12=124.53362825 A13=121.96112641 A14=121.77705921 D1=-117.67355216 D2=67.0164875 D3=-175.90803234 D4=-53.55272095 D5=62.5044949 D6=67.67043205 D7=-58.29607064 D8=-117.16067037 D9=-0.34061605 D10=179.84149678 D11=120.75160905 D12=0.65306306 D13=-179.4151432 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|11-Nov-2010|0||# opt rhf/3-21 g geom=connectivity||try 6 syn2||0,1|C,0.0113370211,0.0014107716,0.012 8247081|H,0.0212947598,-0.0303190077,1.0990191653|H,1.0395518382,0.009 5590272,-0.3291718761|C,-0.6904620375,-1.2818103899,-0.5101710568|H,-0 .251271395,-2.150733755,-0.032718679|H,-1.7387029196,-1.2457568296,-0. 2241976642|C,-0.6997122686,1.2542035821,-0.4373677888|H,-1.7101178089, 1.3636481487,-0.080182653|C,-0.5756956723,-1.4112454267,-2.0086457245| H,-0.980532499,-0.5934063941,-2.5770185901|C,-0.1795359579,2.180214795 4,-1.2151938743|H,0.8243829602,2.1053417257,-1.5907176515|H,-0.7338103 352,3.0521574681,-1.5063866202|C,-0.0109678388,-2.4256403625,-2.628930 2897|H,0.4089568219,-3.2575810358,-2.093441003|H,0.054637178,-2.468006 7769,-3.6995678786||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926612 |RMSD=4.310e-009|RMSF=7.786e-006|Thermal=0.|Dipole=-0.0348715,0.017620 4,0.128085|PG=C01 [X(C6H10)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Nov 11 12:15:54 2010.