Entering Link 1 = C:\G03W\l1.exe PID= 1396. 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=try5.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- try 5 syn --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 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 1.07 B2 1.07 B3 1.54 B4 1.07 B5 1.07 B6 1.54 B7 1.07 B8 1.54 B9 1.07 B10 1.3552 B11 1.07 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 109.47125 A2 109.4712 A3 109.4712 A4 109.47123 A5 109.47123 A6 119.88653 A7 109.4712 A8 119.88653 A9 120.22695 A10 120.22695 A11 119.88653 A12 120.22695 A13 120.22695 A14 119.88653 D1 119.99999 D2 -60.00004 D3 60. D4 -60.00004 D5 -0.1111 D6 60. D7 -0.11116 D8 179.8889 D9 0.44364 D10 -179.55636 D11 179.88884 D12 0. D13 -180. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4713 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4713 estimate D2E/DX2 ! ! A13 A(1,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,11) 119.8865 estimate D2E/DX2 ! ! A16 A(4,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.8865 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(7,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(9,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 179.9999 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -120.1111 estimate D2E/DX2 ! ! D11 D(2,1,7,11) 59.8889 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 119.8889 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -60.1111 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -0.1111 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 179.8889 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -0.1112 estimate D2E/DX2 ! ! D17 D(1,4,9,14) 179.8888 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -120.1111 estimate D2E/DX2 ! ! D19 D(5,4,9,14) 59.8889 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 119.8889 estimate D2E/DX2 ! ! D21 D(6,4,9,14) -60.1111 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 0.4436 estimate D2E/DX2 ! ! D23 D(1,7,11,13) -179.5564 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -179.5564 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 0.4436 estimate D2E/DX2 ! ! D26 D(4,9,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.0 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 1.070000 3 1 0 1.008806 0.000000 -0.356667 4 6 0 -0.725963 -1.257405 -0.513333 5 1 0 -0.221559 -2.131056 -0.156667 6 1 0 -1.734768 -1.257405 -0.156667 7 6 0 -0.725963 1.257405 -0.513334 8 1 0 -1.594728 1.157121 -1.129848 9 6 0 -0.725962 -1.257405 -2.053333 10 1 0 -0.263669 -0.453091 -2.586497 11 6 0 -0.268258 2.490498 -0.186907 12 1 0 0.604124 2.597128 0.423404 13 1 0 -0.781019 3.360444 -0.540702 14 6 0 -1.309465 -2.272607 -2.735577 15 1 0 -1.773329 -3.079654 -2.207934 16 1 0 -1.306296 -2.267096 -3.805558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468845 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 3.444314 8 H 2.271265 2.953205 2.952140 2.639087 3.693885 9 C 2.514809 3.444314 2.732977 1.540000 2.148262 10 H 2.639087 3.693885 2.607034 2.271265 2.953204 11 C 2.511867 2.802563 2.803978 3.789832 4.621889 12 H 2.699873 2.743744 2.741779 4.183782 4.834663 13 H 3.492124 3.807484 3.811814 4.618258 5.533267 14 C 3.789832 4.621889 4.024716 2.511867 2.802561 15 H 4.183771 4.834647 4.544417 2.699859 2.741445 16 H 4.618269 5.533281 4.732259 3.492135 3.809142 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.607035 1.070000 0.000000 9 C 2.148263 2.948875 2.727181 0.000000 10 H 2.952140 2.727181 2.546827 1.070000 0.000000 11 C 4.024717 1.355200 2.103938 4.211866 3.797732 12 H 4.545803 2.107479 3.053058 4.770827 4.372231 13 H 4.730925 2.103938 2.421538 4.859590 4.358437 14 C 2.803979 4.211867 3.797733 1.355200 2.103938 15 H 2.744044 4.772706 4.375435 2.107479 3.053066 16 H 3.810180 4.857739 4.355213 2.103938 2.421527 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 5.501545 6.111899 6.068607 0.000000 15 H 6.113622 6.693435 6.726009 1.070000 0.000000 16 H 6.066865 6.722686 6.527205 1.070000 1.852234 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 0.729866 0.896151 0.245053 2 1 0 1.228612 1.769719 -0.119684 3 1 0 0.746592 0.896431 1.314922 4 6 0 -0.729907 0.895990 -0.245522 5 1 0 -1.228693 1.769724 0.118759 6 1 0 -0.746633 0.895710 -1.315391 7 6 0 1.447745 -0.361374 -0.279237 8 1 0 0.915964 -1.065576 -0.884389 9 6 0 -1.447728 -0.361294 0.279427 10 1 0 -0.915915 -1.065155 0.884947 11 6 0 2.750689 -0.579158 0.023209 12 1 0 3.285731 0.117851 0.633790 13 1 0 3.246089 -1.451110 -0.349856 14 6 0 -2.750663 -0.579295 -0.022904 15 1 0 -3.287701 0.120970 -0.627982 16 1 0 -3.244053 -1.454687 0.344730 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2884083 1.6679068 1.4929815 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 215.1444251254 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) = -231.677897442 A.U. after 11 cycles Convg = 0.5457D-08 -V/T = 2.0023 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 -- -11.17651 -11.17642 -11.16536 -11.16523 -11.15920 Alpha occ. eigenvalues -- -11.15919 -1.09560 -1.03810 -0.97295 -0.85478 Alpha occ. eigenvalues -- -0.77510 -0.75102 -0.63985 -0.62596 -0.61250 Alpha occ. eigenvalues -- -0.60379 -0.54467 -0.53797 -0.49764 -0.47165 Alpha occ. eigenvalues -- -0.47006 -0.35448 -0.34941 Alpha virt. eigenvalues -- 0.16323 0.18691 0.29225 0.29293 0.31000 Alpha virt. eigenvalues -- 0.31207 0.32401 0.36205 0.37012 0.37298 Alpha virt. eigenvalues -- 0.39349 0.39472 0.46036 0.48793 0.51097 Alpha virt. eigenvalues -- 0.55461 0.56141 0.86014 0.90907 0.93127 Alpha virt. eigenvalues -- 0.98462 1.00489 1.01137 1.02349 1.03021 Alpha virt. eigenvalues -- 1.08353 1.08469 1.09994 1.10176 1.16787 Alpha virt. eigenvalues -- 1.18668 1.19611 1.32461 1.32666 1.36181 Alpha virt. eigenvalues -- 1.36882 1.39169 1.41109 1.42465 1.43924 Alpha virt. eigenvalues -- 1.44133 1.47140 1.55066 1.64552 1.67164 Alpha virt. eigenvalues -- 1.73628 1.75846 1.99805 2.06580 2.20633 Alpha virt. eigenvalues -- 2.60920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442670 0.391632 0.387420 0.255749 -0.039657 -0.043292 2 H 0.391632 0.481443 -0.022035 -0.039708 -0.001473 -0.001559 3 H 0.387420 -0.022035 0.491177 -0.043219 -0.001563 0.003253 4 C 0.255749 -0.039708 -0.043219 5.442667 0.391520 0.387552 5 H -0.039657 -0.001473 -0.001563 0.391520 0.481553 -0.022040 6 H -0.043292 -0.001559 0.003253 0.387552 -0.022040 0.491044 7 C 0.264602 -0.044523 -0.047442 -0.084869 0.003906 -0.001421 8 H -0.032420 0.001430 0.001607 -0.004659 0.000097 0.001046 9 C -0.084860 0.003906 -0.001426 0.264592 -0.044550 -0.047404 10 H -0.004656 0.000096 0.001041 -0.032418 0.001437 0.001600 11 C -0.085381 -0.001894 -0.001629 0.003158 -0.000057 0.000035 12 H -0.001000 0.000716 0.000780 0.000008 0.000001 0.000003 13 H 0.002505 -0.000012 -0.000020 -0.000071 0.000000 0.000000 14 C 0.003159 -0.000057 0.000034 -0.085378 -0.001845 -0.001680 15 H 0.000008 0.000001 0.000003 -0.001000 0.000728 0.000768 16 H -0.000071 0.000000 0.000000 0.002505 -0.000012 -0.000020 7 8 9 10 11 12 1 C 0.264602 -0.032420 -0.084860 -0.004656 -0.085381 -0.001000 2 H -0.044523 0.001430 0.003906 0.000096 -0.001894 0.000716 3 H -0.047442 0.001607 -0.001426 0.001041 -0.001629 0.000780 4 C -0.084869 -0.004659 0.264592 -0.032418 0.003158 0.000008 5 H 0.003906 0.000097 -0.044550 0.001437 -0.000057 0.000001 6 H -0.001421 0.001046 -0.047404 0.001600 0.000035 0.000003 7 C 5.310568 0.399054 -0.005586 0.001438 0.541577 -0.054484 8 H 0.399054 0.436724 0.001436 0.000027 -0.038331 0.001927 9 C -0.005586 0.001436 5.310577 0.399058 -0.000041 -0.000004 10 H 0.001438 0.000027 0.399058 0.436704 0.000086 0.000000 11 C 0.541577 -0.038331 -0.000041 0.000086 5.214053 0.400351 12 H -0.054484 0.001927 -0.000004 0.000000 0.400351 0.463654 13 H -0.050694 -0.001327 0.000000 0.000005 0.394517 -0.019060 14 C -0.000041 0.000086 0.541567 -0.038328 0.000003 0.000000 15 H -0.000004 0.000000 -0.054483 0.001927 0.000000 0.000000 16 H 0.000000 0.000005 -0.050696 -0.001325 0.000000 0.000000 13 14 15 16 1 C 0.002505 0.003159 0.000008 -0.000071 2 H -0.000012 -0.000057 0.000001 0.000000 3 H -0.000020 0.000034 0.000003 0.000000 4 C -0.000071 -0.085378 -0.001000 0.002505 5 H 0.000000 -0.001845 0.000728 -0.000012 6 H 0.000000 -0.001680 0.000768 -0.000020 7 C -0.050694 -0.000041 -0.000004 0.000000 8 H -0.001327 0.000086 0.000000 0.000005 9 C 0.000000 0.541567 -0.054483 -0.050696 10 H 0.000005 -0.038328 0.001927 -0.001325 11 C 0.394517 0.000003 0.000000 0.000000 12 H -0.019060 0.000000 0.000000 0.000000 13 H 0.463691 0.000000 0.000000 0.000000 14 C 0.000000 5.214047 0.400355 0.394516 15 H 0.000000 0.400355 0.463644 -0.019060 16 H 0.000000 0.394516 -0.019060 0.463695 Mulliken atomic charges: 1 1 C -0.456405 2 H 0.232036 3 H 0.232021 4 C -0.456429 5 H 0.231956 6 H 0.232116 7 C -0.232082 8 H 0.233298 9 C -0.232087 10 H 0.233309 11 C -0.426449 12 H 0.207110 13 H 0.210466 14 C -0.426440 15 H 0.207116 16 H 0.210463 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007652 2 H 0.000000 3 H 0.000000 4 C 0.007643 5 H 0.000000 6 H 0.000000 7 C 0.001216 8 H 0.000000 9 C 0.001222 10 H 0.000000 11 C -0.008873 12 H 0.000000 13 H 0.000000 14 C -0.008860 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 830.4251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3307 Z= -0.0004 Tot= 0.3307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9436 YY= -37.7265 ZZ= -40.3023 XY= -0.0024 XZ= 1.4712 YZ= 0.0052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0472 YY= 1.2643 ZZ= -1.3115 XY= -0.0024 XZ= 1.4712 YZ= 0.0052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 0.7014 ZZZ= 0.0043 XYY= -0.0335 XXY= -2.2666 XXZ= -0.0145 XZZ= 0.0380 YZZ= 0.8411 YYZ= -0.0111 XYZ= 5.0568 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -866.6196 YYYY= -175.1207 ZZZZ= -74.4713 XXXY= -0.1080 XXXZ= 22.2584 YYYX= 0.0726 YYYZ= 0.0121 ZZZX= 5.1527 ZZZY= 0.0058 XXYY= -167.8755 XXZZ= -173.6398 YYZZ= -42.3634 XXYZ= 0.0700 YYXZ= -7.2069 ZZXY= -0.0196 N-N= 2.151444251254D+02 E-N=-9.683861913548D+02 KE= 2.311364112725D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026690580 0.003058287 -0.013162382 2 1 0.002267272 0.001546583 0.010081605 3 1 0.010005775 -0.000063005 -0.001720999 4 6 0.015388954 0.016796189 -0.019482173 5 1 0.002416288 -0.009674914 0.003216487 6 1 -0.009117714 -0.001441901 0.004145926 7 6 0.033940635 0.043287169 0.025658361 8 1 -0.002194080 -0.003524777 -0.000415733 9 6 -0.028676202 -0.052403820 -0.010782412 10 1 0.002372959 0.002895434 0.001703705 11 6 -0.024321800 -0.045718353 -0.017559995 12 1 0.001631332 0.004636846 0.001304614 13 1 0.002589332 0.004833036 0.001735110 14 6 0.025197859 0.044212703 0.020008667 15 1 -0.002361219 -0.003693681 -0.002583735 16 1 -0.002448812 -0.004745794 -0.002147046 ------------------------------------------------------------------- Cartesian Forces: Max 0.052403820 RMS 0.018096478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043268842 RMS 0.009029269 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.46819611D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06389852 RMS(Int)= 0.00125013 Iteration 2 RMS(Cart)= 0.00223476 RMS(Int)= 0.00019443 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00019443 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01008 0.00000 0.02605 0.02605 2.04806 R2 2.02201 0.01001 0.00000 0.02586 0.02586 2.04787 R3 2.91018 0.00724 0.00000 0.02416 0.02416 2.93434 R4 2.91018 -0.00619 0.00000 -0.02066 -0.02066 2.88952 R5 2.02201 0.01011 0.00000 0.02613 0.02613 2.04813 R6 2.02201 0.00998 0.00000 0.02578 0.02578 2.04779 R7 2.91018 -0.00620 0.00000 -0.02067 -0.02067 2.88951 R8 2.02201 0.00235 0.00000 0.00608 0.00608 2.02808 R9 2.56096 -0.04327 0.00000 -0.07811 -0.07811 2.48285 R10 2.02201 0.00235 0.00000 0.00608 0.00608 2.02809 R11 2.56096 -0.04327 0.00000 -0.07810 -0.07810 2.48285 R12 2.02201 0.00254 0.00000 0.00655 0.00655 2.02856 R13 2.02201 0.00211 0.00000 0.00546 0.00546 2.02747 R14 2.02201 0.00254 0.00000 0.00655 0.00655 2.02856 R15 2.02201 0.00212 0.00000 0.00547 0.00547 2.02747 A1 1.91063 0.00037 0.00000 -0.02360 -0.02389 1.88675 A2 1.91063 -0.00131 0.00000 0.00234 0.00250 1.91313 A3 1.91063 -0.00536 0.00000 -0.02697 -0.02743 1.88320 A4 1.91063 -0.00368 0.00000 -0.01081 -0.01121 1.89942 A5 1.91063 -0.00252 0.00000 -0.00187 -0.00230 1.90833 A6 1.91063 0.01251 0.00000 0.06092 0.06062 1.97125 A7 1.91063 -0.00134 0.00000 0.00229 0.00243 1.91307 A8 1.91063 -0.00366 0.00000 -0.01078 -0.01117 1.89946 A9 1.91063 0.01251 0.00000 0.06095 0.06065 1.97128 A10 1.91063 0.00037 0.00000 -0.02360 -0.02389 1.88674 A11 1.91063 -0.00532 0.00000 -0.02655 -0.02702 1.88361 A12 1.91063 -0.00256 0.00000 -0.00230 -0.00272 1.90791 A13 2.09241 -0.01026 0.00000 -0.04864 -0.04865 2.04377 A14 2.09836 0.01382 0.00000 0.05887 0.05886 2.15721 A15 2.09241 -0.00355 0.00000 -0.01023 -0.01024 2.08217 A16 2.09241 -0.01026 0.00000 -0.04864 -0.04865 2.04376 A17 2.09836 0.01382 0.00000 0.05889 0.05888 2.15724 A18 2.09241 -0.00356 0.00000 -0.01025 -0.01026 2.08216 A19 2.09836 0.00234 0.00000 0.01337 0.01337 2.11173 A20 2.09241 0.00424 0.00000 0.02426 0.02426 2.11668 A21 2.09241 -0.00657 0.00000 -0.03764 -0.03764 2.05478 A22 2.09836 0.00234 0.00000 0.01338 0.01338 2.11173 A23 2.09241 0.00424 0.00000 0.02426 0.02426 2.11668 A24 2.09241 -0.00657 0.00000 -0.03764 -0.03764 2.05478 D1 -1.04720 0.00260 0.00000 0.06534 0.06565 -0.98155 D2 1.04720 -0.00001 0.00000 0.03123 0.03135 1.07855 D3 -3.14159 0.00228 0.00000 0.05913 0.05916 -3.08243 D4 1.04720 0.00000 0.00000 0.03124 0.03137 1.07857 D5 3.14159 -0.00261 0.00000 -0.00287 -0.00293 3.13867 D6 -1.04720 -0.00033 0.00000 0.02504 0.02488 -1.02231 D7 3.14159 0.00231 0.00000 0.05963 0.05966 -3.08193 D8 -1.04720 -0.00029 0.00000 0.02552 0.02537 -1.02183 D9 1.04720 0.00199 0.00000 0.05343 0.05318 1.10037 D10 -2.09633 -0.00197 0.00000 -0.00144 -0.00116 -2.09750 D11 1.04526 -0.00219 0.00000 -0.00969 -0.00934 1.03592 D12 2.09246 0.00241 0.00000 0.04513 0.04511 2.13757 D13 -1.04914 0.00219 0.00000 0.03688 0.03693 -1.01221 D14 -0.00194 0.00080 0.00000 0.02222 0.02186 0.01992 D15 3.13965 0.00058 0.00000 0.01397 0.01368 -3.12986 D16 -0.00194 0.00080 0.00000 0.02208 0.02173 0.01979 D17 3.13965 0.00057 0.00000 0.01341 0.01313 -3.13040 D18 -2.09633 -0.00197 0.00000 -0.00178 -0.00151 -2.09784 D19 1.04526 -0.00220 0.00000 -0.01045 -0.01011 1.03515 D20 2.09246 0.00241 0.00000 0.04479 0.04476 2.13722 D21 -1.04914 0.00218 0.00000 0.03612 0.03616 -1.01297 D22 0.00774 0.00001 0.00000 0.00171 0.00176 0.00950 D23 -3.13385 0.00004 0.00000 0.00239 0.00244 -3.13141 D24 -3.13385 -0.00021 0.00000 -0.00654 -0.00659 -3.14044 D25 0.00774 -0.00018 0.00000 -0.00586 -0.00591 0.00183 D26 0.00000 0.00030 0.00000 0.00868 0.00874 0.00874 D27 3.14159 0.00033 0.00000 0.00944 0.00950 -3.13210 D28 3.14159 0.00006 0.00000 0.00001 -0.00004 3.14155 D29 0.00000 0.00010 0.00000 0.00077 0.00072 0.00072 Item Value Threshold Converged? Maximum Force 0.043269 0.000450 NO RMS Force 0.009029 0.000300 NO Maximum Displacement 0.188297 0.001800 NO RMS Displacement 0.062607 0.001200 NO Predicted change in Energy=-7.847617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015568 0.028576 -0.028661 2 1 0 0.009701 0.011219 1.054691 3 1 0 1.006321 0.027285 -0.389373 4 6 0 -0.733980 -1.243940 -0.553754 5 1 0 -0.238764 -2.127012 -0.166942 6 1 0 -1.754972 -1.244188 -0.190628 7 6 0 -0.703887 1.323365 -0.462008 8 1 0 -1.596610 1.229270 -1.050210 9 6 0 -0.739943 -1.338252 -2.079892 10 1 0 -0.247147 -0.552734 -2.620177 11 6 0 -0.265639 2.520881 -0.145550 12 1 0 0.624812 2.646572 0.440651 13 1 0 -0.783773 3.405348 -0.462335 14 6 0 -1.301354 -2.322224 -2.745377 15 1 0 -1.801391 -3.121823 -2.232605 16 1 0 -1.275853 -2.355467 -3.817451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083786 0.000000 3 H 1.083684 1.754660 0.000000 4 C 1.552784 2.171539 2.161408 0.000000 5 H 2.171520 2.475107 2.498141 1.083826 0.000000 6 H 2.161409 2.498187 3.046454 1.083645 1.754659 7 C 1.529068 2.128687 2.147070 2.569120 3.494067 8 H 2.232694 2.914531 2.942231 2.665964 3.726733 9 C 2.569141 3.494088 2.787828 1.529060 2.129014 10 H 2.665990 3.726750 2.623755 2.232683 2.914924 11 C 2.507545 2.795495 2.809867 3.815737 4.648020 12 H 2.735734 2.774976 2.774014 4.239250 4.888971 13 H 3.490100 3.801457 3.823751 4.650453 5.566983 14 C 3.815763 4.648046 4.049236 2.507552 2.795628 15 H 4.239287 4.889000 4.604089 2.735754 2.774602 16 H 4.650474 5.567012 4.757893 3.490105 3.801837 6 7 8 9 10 6 H 0.000000 7 C 2.787608 0.000000 8 H 2.623348 1.073215 0.000000 9 C 2.146730 3.114973 2.895909 0.000000 10 H 2.941828 2.895868 2.731553 1.073217 0.000000 11 C 4.049184 1.313868 2.063529 4.342758 3.946039 12 H 4.604335 2.081132 3.027562 4.908616 4.512708 13 H 4.757650 2.083515 2.396167 5.012001 4.539896 14 C 2.809746 4.342932 3.946374 1.313869 2.063522 15 H 2.774408 4.909097 4.513535 2.081134 3.027558 16 H 3.823395 5.011981 4.539917 2.083516 2.396153 11 12 13 14 15 11 C 0.000000 12 H 1.073468 0.000000 13 H 1.072892 1.837182 0.000000 14 C 5.593520 6.208850 6.187507 0.000000 15 H 6.209222 6.804935 6.839106 1.073467 0.000000 16 H 6.187258 6.838447 6.684754 1.072893 1.837180 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 0.737197 0.855685 0.243549 2 1 0 1.233605 1.756020 -0.099331 3 1 0 0.747541 0.857337 1.327183 4 6 0 -0.737209 0.855646 -0.243548 5 1 0 -1.233534 1.756161 0.099109 6 1 0 -0.747598 0.856994 -1.327142 7 6 0 1.534209 -0.344524 -0.268622 8 1 0 1.019982 -1.035740 -0.908608 9 6 0 -1.534125 -0.344717 0.268388 10 1 0 -1.019808 -1.036068 0.908159 11 6 0 2.796609 -0.558297 0.026162 12 1 0 3.336860 0.114830 0.664413 13 1 0 3.322870 -1.408971 -0.361781 14 6 0 -2.796668 -0.558251 -0.025962 15 1 0 -3.337331 0.115588 -0.663109 16 1 0 -3.322660 -1.409399 0.361309 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8455305 1.5903114 1.4438120 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 214.4839753523 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) = -231.685224441 A.U. after 11 cycles Convg = 0.4582D-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 -0.006057737 -0.000465100 -0.005023753 2 1 0.001315682 -0.002881871 0.000525405 3 1 0.001436021 0.000018774 0.000837355 4 6 0.002811880 0.006073608 -0.004140278 5 1 -0.000029213 0.000641309 0.003102269 6 1 -0.000823679 -0.001103045 0.000986330 7 6 0.001983798 -0.005341241 0.000334808 8 1 -0.001725924 -0.002001614 -0.000899827 9 6 0.000137773 0.001781504 0.005406210 10 1 0.001540611 0.002264280 0.000518393 11 6 -0.000647904 -0.000137795 -0.000756704 12 1 0.000773267 0.003125637 0.000526409 13 1 0.001495824 0.001300835 0.001044686 14 6 0.000223049 0.000873413 -0.000442407 15 1 -0.001334164 -0.002195976 -0.002012382 16 1 -0.001099284 -0.001952719 -0.000006513 ------------------------------------------------------------------- Cartesian Forces: Max 0.006073608 RMS 0.002345152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007044284 RMS 0.001978476 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= 9.34D-01 RLast= 2.63D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00242 0.01239 0.01240 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03944 Eigenvalues --- 0.03950 0.05259 0.05294 0.09257 0.09366 Eigenvalues --- 0.12786 0.12906 0.14671 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20932 0.22000 Eigenvalues --- 0.22005 0.23440 0.28103 0.28519 0.29387 Eigenvalues --- 0.36605 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37458 Eigenvalues --- 0.53930 0.602371000.000001000.000001000.00000 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=-1.32302025D-03. Quartic linear search produced a step of -0.01131. Iteration 1 RMS(Cart)= 0.05280325 RMS(Int)= 0.00127458 Iteration 2 RMS(Cart)= 0.00171178 RMS(Int)= 0.00002932 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00002931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04806 0.00060 -0.00029 0.00355 0.00325 2.05131 R2 2.04787 0.00108 -0.00029 0.00478 0.00449 2.05236 R3 2.93434 -0.00704 -0.00027 -0.02243 -0.02270 2.91164 R4 2.88952 -0.00350 0.00023 -0.01361 -0.01338 2.87614 R5 2.04813 0.00057 -0.00030 0.00347 0.00318 2.05131 R6 2.04779 0.00111 -0.00029 0.00486 0.00457 2.05236 R7 2.88951 -0.00350 0.00023 -0.01361 -0.01338 2.87613 R8 2.02808 0.00210 -0.00007 0.00601 0.00594 2.03403 R9 2.48285 0.00465 0.00088 0.00261 0.00349 2.48635 R10 2.02809 0.00210 -0.00007 0.00601 0.00594 2.03403 R11 2.48285 0.00464 0.00088 0.00261 0.00349 2.48634 R12 2.02856 0.00129 -0.00007 0.00391 0.00384 2.03240 R13 2.02747 0.00004 -0.00006 0.00052 0.00046 2.02793 R14 2.02856 0.00130 -0.00007 0.00391 0.00384 2.03240 R15 2.02747 0.00004 -0.00006 0.00052 0.00046 2.02793 A1 1.88675 -0.00108 0.00027 -0.01215 -0.01198 1.87476 A2 1.91313 -0.00100 -0.00003 -0.01247 -0.01245 1.90068 A3 1.88320 0.00318 0.00031 0.02293 0.02321 1.90641 A4 1.89942 0.00146 0.00013 0.00401 0.00415 1.90357 A5 1.90833 0.00091 0.00003 0.00625 0.00626 1.91459 A6 1.97125 -0.00341 -0.00069 -0.00885 -0.00950 1.96175 A7 1.91307 -0.00097 -0.00003 -0.01240 -0.01238 1.90069 A8 1.89946 0.00144 0.00013 0.00398 0.00413 1.90359 A9 1.97128 -0.00342 -0.00069 -0.00890 -0.00955 1.96174 A10 1.88674 -0.00108 0.00027 -0.01215 -0.01199 1.87475 A11 1.88361 0.00315 0.00031 0.02254 0.02281 1.90642 A12 1.90791 0.00095 0.00003 0.00665 0.00667 1.91459 A13 2.04377 -0.00307 0.00055 -0.02043 -0.01988 2.02388 A14 2.15721 0.00245 -0.00067 0.01537 0.01471 2.17192 A15 2.08217 0.00062 0.00012 0.00507 0.00518 2.08736 A16 2.04376 -0.00307 0.00055 -0.02042 -0.01987 2.02389 A17 2.15724 0.00245 -0.00067 0.01535 0.01469 2.17192 A18 2.08216 0.00062 0.00012 0.00508 0.00520 2.08736 A19 2.11173 0.00254 -0.00015 0.01651 0.01636 2.12809 A20 2.11668 0.00100 -0.00027 0.00797 0.00770 2.12438 A21 2.05478 -0.00354 0.00043 -0.02449 -0.02406 2.03072 A22 2.11173 0.00254 -0.00015 0.01651 0.01636 2.12810 A23 2.11668 0.00100 -0.00027 0.00797 0.00770 2.12437 A24 2.05478 -0.00354 0.00043 -0.02448 -0.02406 2.03072 D1 -0.98155 0.00152 -0.00074 0.06024 0.05950 -0.92205 D2 1.07855 0.00050 -0.00035 0.04075 0.04040 1.11895 D3 -3.08243 0.00046 -0.00067 0.04614 0.04546 -3.03697 D4 1.07857 0.00050 -0.00035 0.04073 0.04039 1.11895 D5 3.13867 -0.00053 0.00003 0.02124 0.02129 -3.12323 D6 -1.02231 -0.00056 -0.00028 0.02663 0.02635 -0.99597 D7 -3.08193 0.00043 -0.00067 0.04566 0.04497 -3.03696 D8 -1.02183 -0.00059 -0.00029 0.02616 0.02588 -0.99596 D9 1.10037 -0.00063 -0.00060 0.03156 0.03093 1.13130 D10 -2.09750 0.00091 0.00001 0.05229 0.05237 -2.04512 D11 1.03592 0.00094 0.00011 0.05366 0.05383 1.08974 D12 2.13757 -0.00010 -0.00051 0.05047 0.04993 2.18749 D13 -1.01221 -0.00006 -0.00042 0.05184 0.05138 -0.96083 D14 0.01992 -0.00032 -0.00025 0.04685 0.04659 0.06650 D15 -3.12986 -0.00029 -0.00015 0.04822 0.04804 -3.08182 D16 0.01979 -0.00033 -0.00025 0.04559 0.04533 0.06512 D17 -3.13040 -0.00028 -0.00015 0.04791 0.04773 -3.08267 D18 -2.09784 0.00090 0.00002 0.05125 0.05134 -2.04651 D19 1.03515 0.00095 0.00011 0.05356 0.05373 1.08888 D20 2.13722 -0.00011 -0.00051 0.04944 0.04890 2.18612 D21 -1.01297 -0.00006 -0.00041 0.05176 0.05130 -0.96168 D22 0.00950 0.00003 -0.00002 0.00065 0.00062 0.01012 D23 -3.13141 0.00001 -0.00003 0.00005 0.00001 -3.13140 D24 -3.14044 0.00005 0.00007 0.00193 0.00201 -3.13842 D25 0.00183 0.00003 0.00007 0.00133 0.00141 0.00324 D26 0.00874 0.00006 -0.00010 0.00197 0.00186 0.01059 D27 -3.13210 0.00003 -0.00011 0.00109 0.00097 -3.13112 D28 3.14155 0.00009 0.00000 0.00421 0.00422 -3.13741 D29 0.00072 0.00007 -0.00001 0.00333 0.00333 0.00405 Item Value Threshold Converged? Maximum Force 0.007044 0.000450 NO RMS Force 0.001978 0.000300 NO Maximum Displacement 0.172815 0.001800 NO RMS Displacement 0.053413 0.001200 NO Predicted change in Energy=-6.941445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013521 0.017211 -0.021771 2 1 0 0.033376 -0.026108 1.061858 3 1 0 1.007703 0.023299 -0.391356 4 6 0 -0.729261 -1.244485 -0.541210 5 1 0 -0.244246 -2.121094 -0.123307 6 1 0 -1.755941 -1.241162 -0.187021 7 6 0 -0.718876 1.298696 -0.442150 8 1 0 -1.642335 1.173330 -0.980720 9 6 0 -0.710930 -1.337758 -2.060219 10 1 0 -0.160988 -0.567563 -2.572973 11 6 0 -0.276865 2.510642 -0.183448 12 1 0 0.642121 2.679305 0.349201 13 1 0 -0.815329 3.385662 -0.493307 14 6 0 -1.306638 -2.283058 -2.754950 15 1 0 -1.868935 -3.068255 -2.281680 16 1 0 -1.257384 -2.311786 -3.826569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085508 0.000000 3 H 1.086061 1.750309 0.000000 4 C 1.540772 2.153110 2.155638 0.000000 5 H 2.153113 2.422943 2.497528 1.085507 0.000000 6 H 2.155652 2.497540 3.046037 1.086063 1.750304 7 C 1.521988 2.140801 2.147159 2.545131 3.467261 8 H 2.215678 2.901514 2.948326 2.621584 3.680087 9 C 2.545111 3.467244 2.755228 1.521981 2.140803 10 H 2.621514 3.680073 2.544486 2.215676 2.901940 11 C 2.512505 2.842909 2.807171 3.799162 4.632241 12 H 2.766627 2.863164 2.781445 4.250840 4.904359 13 H 3.494525 3.844349 3.826137 4.631195 5.548640 14 C 3.799165 4.632222 4.032621 2.512498 2.842614 15 H 4.250865 4.904354 4.626671 2.766628 2.862744 16 H 4.631188 5.548612 4.731166 3.494514 3.844082 6 7 8 9 10 6 H 0.000000 7 C 2.755262 0.000000 8 H 2.544137 1.076360 0.000000 9 C 2.147149 3.093396 2.887628 0.000000 10 H 2.947944 2.886965 2.785744 1.076361 0.000000 11 C 4.032829 1.315718 2.070883 4.303587 3.898538 12 H 4.626909 2.093951 3.042267 4.875740 4.441422 13 H 4.731391 2.089820 2.411623 4.977631 4.514550 14 C 2.807433 4.303890 3.899642 1.315717 2.070882 15 H 2.781840 4.876143 4.442397 2.093953 3.042268 16 H 3.826369 4.977937 4.515869 2.089817 2.411618 11 12 13 14 15 11 C 0.000000 12 H 1.075499 0.000000 13 H 1.073135 1.825630 0.000000 14 C 5.536480 6.169154 6.122973 0.000000 15 H 6.169389 6.801572 6.779485 1.075499 0.000000 16 H 6.122871 6.779097 6.615660 1.073135 1.825630 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 -0.730746 0.866015 -0.243916 2 1 0 -1.208849 1.785870 0.077971 3 1 0 -0.742376 0.856374 -1.329872 4 6 0 0.730798 0.866005 0.243800 5 1 0 1.209040 1.785660 -0.078452 6 1 0 0.742445 0.856795 1.329761 7 6 0 -1.519730 -0.321786 0.288137 8 1 0 -0.996766 -0.965639 0.974077 9 6 0 1.519582 -0.322131 -0.287780 10 1 0 0.996085 -0.966920 -0.972435 11 6 0 -2.768021 -0.588860 -0.030537 12 1 0 -3.324920 0.027217 -0.713918 13 1 0 -3.286085 -1.434964 0.378530 14 6 0 2.768125 -0.588763 0.030275 15 1 0 3.325271 0.027724 0.713085 16 1 0 3.286104 -1.435002 -0.378621 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5406681 1.6172911 1.4648475 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 215.0135600088 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) = -231.685983648 A.U. after 13 cycles Convg = 0.2282D-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 -0.000749638 0.000606016 -0.000225484 2 1 0.000287446 0.000171143 -0.000124942 3 1 -0.000060870 0.000113251 0.000729098 4 6 0.000336578 0.000102767 -0.000923041 5 1 -0.000350625 -0.000065483 -0.000048689 6 1 0.000360618 -0.000630447 0.000125339 7 6 0.000414195 -0.001088957 0.000111368 8 1 -0.000093619 0.000172085 0.000375846 9 6 -0.000012136 0.000358124 0.001113149 10 1 0.000241446 -0.000391128 -0.000056370 11 6 0.000177201 0.000285904 -0.000372118 12 1 -0.000141849 0.000170559 -0.000144884 13 1 0.000028929 0.000197561 0.000087371 14 6 -0.000410925 0.000112062 -0.000274352 15 1 0.000031688 0.000052808 -0.000252266 16 1 -0.000058440 -0.000166264 -0.000120024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113149 RMS 0.000386616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000605199 RMS 0.000283687 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.09D+00 RLast= 2.23D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00192 0.00237 0.00258 0.01254 0.01255 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03969 Eigenvalues --- 0.03972 0.05135 0.05323 0.09156 0.09529 Eigenvalues --- 0.12743 0.13171 0.14788 0.16000 0.16000 Eigenvalues --- 0.16000 0.16021 0.16161 0.20299 0.21967 Eigenvalues --- 0.22000 0.23300 0.27990 0.28519 0.30577 Eigenvalues --- 0.37052 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37287 0.37538 Eigenvalues --- 0.53930 0.600101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.99837240D-04. Quartic linear search produced a step of 0.16002. Iteration 1 RMS(Cart)= 0.08683335 RMS(Int)= 0.00260256 Iteration 2 RMS(Cart)= 0.00401938 RMS(Int)= 0.00000570 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05131 -0.00012 0.00052 0.00054 0.00106 2.05237 R2 2.05236 -0.00030 0.00072 0.00010 0.00082 2.05317 R3 2.91164 0.00060 -0.00363 0.00050 -0.00313 2.90851 R4 2.87614 -0.00042 -0.00214 -0.00353 -0.00567 2.87047 R5 2.05131 -0.00012 0.00051 0.00052 0.00103 2.05234 R6 2.05236 -0.00030 0.00073 0.00011 0.00084 2.05321 R7 2.87613 -0.00041 -0.00214 -0.00351 -0.00565 2.87048 R8 2.03403 -0.00013 0.00095 0.00037 0.00132 2.03535 R9 2.48635 0.00054 0.00056 -0.00017 0.00039 2.48674 R10 2.03403 -0.00013 0.00095 0.00036 0.00132 2.03534 R11 2.48634 0.00054 0.00056 -0.00017 0.00039 2.48674 R12 2.03240 -0.00017 0.00061 0.00004 0.00065 2.03305 R13 2.02793 0.00012 0.00007 0.00054 0.00061 2.02854 R14 2.03240 -0.00017 0.00061 0.00004 0.00065 2.03305 R15 2.02793 0.00012 0.00007 0.00054 0.00061 2.02854 A1 1.87476 -0.00036 -0.00192 -0.00700 -0.00893 1.86583 A2 1.90068 0.00050 -0.00199 0.00447 0.00249 1.90317 A3 1.90641 0.00005 0.00371 0.00318 0.00688 1.91329 A4 1.90357 0.00013 0.00066 0.00021 0.00088 1.90445 A5 1.91459 0.00012 0.00100 -0.00016 0.00084 1.91543 A6 1.96175 -0.00043 -0.00152 -0.00098 -0.00250 1.95926 A7 1.90069 0.00050 -0.00198 0.00447 0.00250 1.90318 A8 1.90359 0.00013 0.00066 0.00019 0.00085 1.90444 A9 1.96174 -0.00043 -0.00153 -0.00097 -0.00249 1.95925 A10 1.87475 -0.00036 -0.00192 -0.00700 -0.00893 1.86582 A11 1.90642 0.00004 0.00365 0.00311 0.00675 1.91318 A12 1.91459 0.00012 0.00107 -0.00009 0.00098 1.91557 A13 2.02388 -0.00014 -0.00318 -0.00357 -0.00676 2.01713 A14 2.17192 0.00061 0.00235 0.00596 0.00831 2.18024 A15 2.08736 -0.00046 0.00083 -0.00238 -0.00155 2.08581 A16 2.02389 -0.00014 -0.00318 -0.00358 -0.00676 2.01713 A17 2.17192 0.00060 0.00235 0.00596 0.00831 2.18023 A18 2.08736 -0.00046 0.00083 -0.00238 -0.00155 2.08581 A19 2.12809 0.00015 0.00262 0.00311 0.00573 2.13382 A20 2.12438 0.00010 0.00123 0.00201 0.00324 2.12762 A21 2.03072 -0.00025 -0.00385 -0.00512 -0.00897 2.02175 A22 2.12810 0.00015 0.00262 0.00311 0.00572 2.13382 A23 2.12437 0.00010 0.00123 0.00201 0.00324 2.12762 A24 2.03072 -0.00025 -0.00385 -0.00512 -0.00897 2.02175 D1 -0.92205 0.00008 0.00952 -0.01453 -0.00501 -0.92706 D2 1.11895 0.00000 0.00647 -0.02029 -0.01382 1.10513 D3 -3.03697 -0.00004 0.00727 -0.02091 -0.01364 -3.05061 D4 1.11895 0.00000 0.00646 -0.02028 -0.01381 1.10514 D5 -3.12323 -0.00008 0.00341 -0.02604 -0.02263 3.13733 D6 -0.99597 -0.00012 0.00422 -0.02666 -0.02244 -1.01841 D7 -3.03696 -0.00004 0.00720 -0.02098 -0.01379 -3.05075 D8 -0.99596 -0.00012 0.00414 -0.02674 -0.02260 -1.01856 D9 1.13130 -0.00016 0.00495 -0.02736 -0.02242 1.10889 D10 -2.04512 0.00003 0.00838 0.10549 0.11388 -1.93124 D11 1.08974 0.00003 0.00861 0.10628 0.11490 1.20465 D12 2.18749 0.00037 0.00799 0.11220 0.12018 2.30768 D13 -0.96083 0.00037 0.00822 0.11299 0.12120 -0.83962 D14 0.06650 0.00040 0.00745 0.11270 0.12015 0.18665 D15 -3.08182 0.00041 0.00769 0.11349 0.12117 -2.96064 D16 0.06512 0.00041 0.00725 0.11231 0.11956 0.18469 D17 -3.08267 0.00040 0.00764 0.11203 0.11966 -2.96301 D18 -2.04651 0.00003 0.00822 0.10514 0.11336 -1.93314 D19 1.08888 0.00003 0.00860 0.10486 0.11346 1.20235 D20 2.18612 0.00037 0.00783 0.11184 0.11966 2.30578 D21 -0.96168 0.00036 0.00821 0.11156 0.11976 -0.84191 D22 0.01012 0.00004 0.00010 0.00165 0.00175 0.01188 D23 -3.13140 0.00005 0.00000 0.00183 0.00183 -3.12957 D24 -3.13842 0.00005 0.00032 0.00247 0.00280 -3.13563 D25 0.00324 0.00006 0.00023 0.00265 0.00287 0.00611 D26 0.01059 0.00002 0.00030 0.00113 0.00142 0.01201 D27 -3.13112 0.00003 0.00016 0.00184 0.00200 -3.12913 D28 -3.13741 0.00001 0.00068 0.00083 0.00151 -3.13590 D29 0.00405 0.00003 0.00053 0.00155 0.00209 0.00614 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.304356 0.001800 NO RMS Displacement 0.087708 0.001200 NO Predicted change in Energy=-2.510504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024462 0.004784 0.019667 2 1 0 0.005222 -0.044288 1.104222 3 1 0 1.005940 0.036283 -0.323475 4 6 0 -0.697554 -1.268777 -0.522428 5 1 0 -0.196103 -2.138458 -0.108044 6 1 0 -1.726705 -1.302455 -0.175704 7 6 0 -0.748692 1.267539 -0.414224 8 1 0 -1.710837 1.116906 -0.874270 9 6 0 -0.664495 -1.335755 -2.039582 10 1 0 -0.038269 -0.605310 -2.523673 11 6 0 -0.288151 2.490611 -0.260429 12 1 0 0.668820 2.691682 0.188142 13 1 0 -0.846933 3.351093 -0.576100 14 6 0 -1.327265 -2.207140 -2.769706 15 1 0 -1.968959 -2.952119 -2.333040 16 1 0 -1.259606 -2.217720 -3.840978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086070 0.000000 3 H 1.086493 1.745350 0.000000 4 C 1.539116 2.153893 2.155147 0.000000 5 H 2.153894 2.428099 2.494156 1.086054 0.000000 6 H 2.155151 2.494146 3.046540 1.086509 1.745343 7 C 1.518987 2.143585 2.145451 2.539138 3.464089 8 H 2.209027 2.864902 2.975232 2.615725 3.671364 9 C 2.539133 3.464089 2.760048 1.518992 2.143493 10 H 2.615528 3.671274 2.518509 2.209033 2.865435 11 C 2.515417 2.893796 2.775315 3.790680 4.632491 12 H 2.780007 2.960590 2.725169 4.249367 4.915899 13 H 3.497024 3.883074 3.805907 4.622595 5.547776 14 C 3.790845 4.632576 4.057196 2.515416 2.892868 15 H 4.249656 4.916059 4.671073 2.780005 2.958998 16 H 4.622736 5.547846 4.752479 3.497023 3.882282 6 7 8 9 10 6 H 0.000000 7 C 2.760122 0.000000 8 H 2.518244 1.077059 0.000000 9 C 2.145563 3.070182 2.910039 0.000000 10 H 2.974859 2.908958 2.912738 1.077057 0.000000 11 C 4.057582 1.315924 2.070725 4.236519 3.843103 12 H 4.671622 2.097705 3.044899 4.791735 4.327132 13 H 4.752875 2.092140 2.413882 4.913411 4.483314 14 C 2.776121 4.237503 3.845657 1.315924 2.070725 15 H 2.726569 4.793372 4.330312 2.097708 3.044900 16 H 3.806590 4.914337 4.486056 2.092140 2.413882 11 12 13 14 15 11 C 0.000000 12 H 1.075844 0.000000 13 H 1.073459 1.821098 0.000000 14 C 5.426333 6.060666 5.994712 0.000000 15 H 6.061695 6.720619 6.638995 1.075845 0.000000 16 H 5.994367 6.637384 6.468493 1.073459 1.821099 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 -0.737387 0.900580 -0.220287 2 1 0 -1.207997 1.819224 0.117599 3 1 0 -0.784772 0.902045 -1.305746 4 6 0 0.737449 0.900510 0.219868 5 1 0 1.208524 1.818446 -0.119240 6 1 0 0.784825 0.903420 1.305340 7 6 0 -1.500626 -0.294130 0.325106 8 1 0 -0.985917 -0.872128 1.074140 9 6 0 1.500133 -0.295214 -0.324092 10 1 0 0.984407 -0.874978 -1.071054 11 6 0 -2.712603 -0.647207 -0.046517 12 1 0 -3.264708 -0.105292 -0.794145 13 1 0 -3.211879 -1.496491 0.379811 14 6 0 2.712939 -0.646930 0.046118 15 1 0 3.266175 -0.103086 0.791506 16 1 0 3.211906 -1.496806 -0.379390 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8597856 1.6667760 1.4946573 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 215.4150232619 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) = -231.686501415 A.U. after 12 cycles Convg = 0.2512D-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 0.001945279 0.000605106 0.000549681 2 1 -0.000933058 0.000303113 -0.000138025 3 1 -0.000336688 0.000262627 0.000445736 4 6 -0.001539382 -0.001305478 0.000607166 5 1 0.000621865 0.000226388 -0.000720889 6 1 0.000419910 -0.000391911 -0.000238262 7 6 -0.001016585 -0.000125099 -0.000445710 8 1 0.000132210 0.000572942 0.000809143 9 6 0.000685866 0.000703441 -0.000531729 10 1 0.000093032 -0.000974008 -0.000136919 11 6 0.000990656 0.000902088 -0.000178780 12 1 -0.000138126 -0.000807061 -0.000213392 13 1 -0.000519734 -0.000436244 -0.000085323 14 6 -0.001153163 -0.000605466 -0.000326687 15 1 0.000242808 0.000620074 0.000522410 16 1 0.000505109 0.000449488 0.000081582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945279 RMS 0.000678053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001373077 RMS 0.000436738 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 2 3 4 Trust test= 2.06D+00 RLast= 4.14D-01 DXMaxT set to 8.49D-01 Eigenvalues --- -0.00225 0.00234 0.00237 0.01246 0.01257 Eigenvalues --- 0.02581 0.02679 0.02681 0.02682 0.03195 Eigenvalues --- 0.03964 0.04687 0.05313 0.09148 0.09149 Eigenvalues --- 0.12536 0.12741 0.13439 0.15928 0.16000 Eigenvalues --- 0.16000 0.16000 0.16029 0.19319 0.21943 Eigenvalues --- 0.22000 0.23268 0.27974 0.28519 0.29493 Eigenvalues --- 0.36782 0.37182 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37446 Eigenvalues --- 0.53930 0.598341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.21588063D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.13666184 RMS(Int)= 0.02095683 Iteration 2 RMS(Cart)= 0.03659718 RMS(Int)= 0.00047581 Iteration 3 RMS(Cart)= 0.00065678 RMS(Int)= 0.00005479 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00005479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05237 -0.00018 0.00000 -0.00008 -0.00008 2.05229 R2 2.05317 -0.00045 0.00000 -0.00104 -0.00104 2.05213 R3 2.90851 0.00137 0.00000 -0.00132 -0.00132 2.90719 R4 2.87047 0.00038 0.00000 0.00200 0.00200 2.87247 R5 2.05234 -0.00017 0.00000 -0.00002 -0.00002 2.05232 R6 2.05321 -0.00046 0.00000 -0.00111 -0.00111 2.05209 R7 2.87048 0.00039 0.00000 0.00204 0.00204 2.87252 R8 2.03535 -0.00054 0.00000 -0.00167 -0.00167 2.03367 R9 2.48674 -0.00026 0.00000 0.00079 0.00079 2.48753 R10 2.03534 -0.00054 0.00000 -0.00167 -0.00167 2.03367 R11 2.48674 -0.00026 0.00000 0.00078 0.00078 2.48752 R12 2.03305 -0.00036 0.00000 -0.00067 -0.00067 2.03238 R13 2.02854 -0.00005 0.00000 -0.00152 -0.00152 2.02702 R14 2.03305 -0.00036 0.00000 -0.00067 -0.00067 2.03239 R15 2.02854 -0.00005 0.00000 -0.00152 -0.00152 2.02702 A1 1.86583 0.00018 0.00000 0.01865 0.01873 1.88456 A2 1.90317 0.00023 0.00000 -0.01537 -0.01551 1.88766 A3 1.91329 -0.00049 0.00000 -0.01032 -0.01052 1.90278 A4 1.90445 -0.00004 0.00000 0.00794 0.00797 1.91242 A5 1.91543 -0.00006 0.00000 0.00490 0.00491 1.92035 A6 1.95926 0.00018 0.00000 -0.00468 -0.00479 1.95446 A7 1.90318 0.00022 0.00000 -0.01533 -0.01546 1.88772 A8 1.90444 -0.00004 0.00000 0.00790 0.00793 1.91237 A9 1.95925 0.00019 0.00000 -0.00465 -0.00476 1.95449 A10 1.86582 0.00018 0.00000 0.01865 0.01873 1.88455 A11 1.91318 -0.00048 0.00000 -0.00995 -0.01014 1.90304 A12 1.91557 -0.00007 0.00000 0.00449 0.00450 1.92007 A13 2.01713 0.00084 0.00000 0.00984 0.00980 2.02693 A14 2.18024 -0.00074 0.00000 -0.01523 -0.01527 2.16497 A15 2.08581 -0.00010 0.00000 0.00532 0.00528 2.09109 A16 2.01713 0.00084 0.00000 0.00985 0.00984 2.02697 A17 2.18023 -0.00074 0.00000 -0.01522 -0.01523 2.16500 A18 2.08581 -0.00010 0.00000 0.00532 0.00531 2.09112 A19 2.13382 -0.00056 0.00000 -0.00747 -0.00748 2.12634 A20 2.12762 -0.00040 0.00000 -0.00844 -0.00845 2.11917 A21 2.02175 0.00096 0.00000 0.01592 0.01591 2.03766 A22 2.13382 -0.00056 0.00000 -0.00745 -0.00746 2.12636 A23 2.12762 -0.00040 0.00000 -0.00846 -0.00848 2.11914 A24 2.02175 0.00096 0.00000 0.01591 0.01590 2.03765 D1 -0.92706 -0.00051 0.00000 -0.02955 -0.02943 -0.95649 D2 1.10513 -0.00018 0.00000 -0.01139 -0.01134 1.09379 D3 -3.05061 -0.00018 0.00000 -0.00327 -0.00326 -3.05387 D4 1.10514 -0.00018 0.00000 -0.01139 -0.01135 1.09379 D5 3.13733 0.00014 0.00000 0.00677 0.00674 -3.13911 D6 -1.01841 0.00015 0.00000 0.01489 0.01483 -1.00358 D7 -3.05075 -0.00017 0.00000 -0.00275 -0.00273 -3.05349 D8 -1.01856 0.00016 0.00000 0.01541 0.01535 -1.00321 D9 1.10889 0.00017 0.00000 0.02353 0.02344 1.13232 D10 -1.93124 0.00044 0.00000 0.26889 0.26885 -1.66239 D11 1.20465 0.00039 0.00000 0.25295 0.25290 1.45755 D12 2.30768 0.00054 0.00000 0.24945 0.24946 2.55714 D13 -0.83962 0.00049 0.00000 0.23351 0.23351 -0.60611 D14 0.18665 0.00051 0.00000 0.23907 0.23911 0.42576 D15 -2.96064 0.00046 0.00000 0.22313 0.22316 -2.73749 D16 0.18469 0.00050 0.00000 0.23344 0.23348 0.41816 D17 -2.96301 0.00046 0.00000 0.22398 0.22400 -2.73900 D18 -1.93314 0.00043 0.00000 0.26292 0.26289 -1.67025 D19 1.20235 0.00039 0.00000 0.25346 0.25342 1.45576 D20 2.30578 0.00053 0.00000 0.24351 0.24352 2.54930 D21 -0.84191 0.00049 0.00000 0.23404 0.23405 -0.60787 D22 0.01188 0.00017 0.00000 0.02638 0.02637 0.03825 D23 -3.12957 0.00014 0.00000 0.01963 0.01962 -3.10995 D24 -3.13563 0.00012 0.00000 0.00987 0.00988 -3.12575 D25 0.00611 0.00008 0.00000 0.00312 0.00313 0.00924 D26 0.01201 0.00017 0.00000 0.02780 0.02780 0.03981 D27 -3.12913 0.00011 0.00000 0.01696 0.01695 -3.11218 D28 -3.13590 0.00013 0.00000 0.01800 0.01801 -3.11790 D29 0.00614 0.00007 0.00000 0.00716 0.00716 0.01330 Item Value Threshold Converged? Maximum Force 0.001373 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.625029 0.001800 NO RMS Displacement 0.169216 0.001200 NO Predicted change in Energy=-2.310649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044425 -0.009341 0.073841 2 1 0 -0.060941 -0.081899 1.157314 3 1 0 0.991360 0.077956 -0.240481 4 6 0 -0.650807 -1.300482 -0.502345 5 1 0 -0.105337 -2.144092 -0.089703 6 1 0 -1.687299 -1.386465 -0.190074 7 6 0 -0.823425 1.224503 -0.351981 8 1 0 -1.854392 1.066150 -0.616901 9 6 0 -0.559070 -1.344751 -2.018999 10 1 0 0.216005 -0.745817 -2.464738 11 6 0 -0.317984 2.439442 -0.386851 12 1 0 0.711407 2.632764 -0.142609 13 1 0 -0.914775 3.285519 -0.667178 14 6 0 -1.346482 -2.071008 -2.784034 15 1 0 -2.144721 -2.664494 -2.375043 16 1 0 -1.227164 -2.091108 -3.849841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086025 0.000000 3 H 1.085942 1.756907 0.000000 4 C 1.538420 2.141811 2.159949 0.000000 5 H 2.141873 2.410324 2.482535 1.086044 0.000000 6 H 2.159897 2.482416 3.053242 1.085920 1.756895 7 C 1.520045 2.136829 2.149522 2.535341 3.454254 8 H 2.215804 2.771700 3.035873 2.657571 3.693614 9 C 2.535381 3.454257 2.755188 1.520070 2.137055 10 H 2.656051 3.692797 2.495416 2.215853 2.774748 11 C 2.506713 2.967773 2.704149 3.756480 4.598076 12 H 2.756602 3.107365 2.571963 4.177973 4.846465 13 H 3.487510 3.923941 3.755514 4.596549 5.519905 14 C 3.756764 4.598195 4.068565 2.506746 2.967356 15 H 4.178291 4.846595 4.681068 2.756683 3.106877 16 H 4.596510 5.519837 4.759640 3.487550 3.924276 6 7 8 9 10 6 H 0.000000 7 C 2.754931 0.000000 8 H 2.495079 1.076174 0.000000 9 C 2.149327 3.074069 3.075090 0.000000 10 H 3.034320 3.070232 3.314253 1.076173 0.000000 11 C 4.068330 1.316345 2.073500 4.128213 3.840395 12 H 4.680838 2.093500 3.043445 4.577726 4.129470 13 H 4.759397 2.086980 2.410604 4.836667 4.556486 14 C 2.704327 4.129027 3.846583 1.316338 2.073511 15 H 2.572291 4.578526 4.134375 2.093508 3.043418 16 H 3.755282 4.836456 4.562192 2.086955 2.410613 11 12 13 14 15 11 C 0.000000 12 H 1.075488 0.000000 13 H 1.072655 1.829133 0.000000 14 C 5.210418 5.773864 5.775798 0.000000 15 H 5.774083 6.418892 6.311278 1.075492 0.000000 16 H 5.774495 6.310039 6.255802 1.072654 1.829129 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 -0.745123 0.943754 -0.191224 2 1 0 -1.190735 1.860045 0.184665 3 1 0 -0.843670 0.942220 -1.272684 4 6 0 0.745185 0.943783 0.190504 5 1 0 1.190947 1.859845 -0.185817 6 1 0 0.843677 0.942781 1.271947 7 6 0 -1.484028 -0.245524 0.400531 8 1 0 -1.051453 -0.680097 1.284939 9 6 0 1.483916 -0.246147 -0.400223 10 1 0 1.047361 -0.685984 -1.280059 11 6 0 -2.603357 -0.735576 -0.089077 12 1 0 -3.056201 -0.335825 -0.978912 13 1 0 -3.105197 -1.559624 0.379633 14 6 0 2.604023 -0.734955 0.088829 15 1 0 3.057026 -0.334533 0.978286 16 1 0 3.104552 -1.560843 -0.378039 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8488877 1.7582452 1.5582805 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 216.0789794360 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) = -231.688120150 A.U. after 12 cycles Convg = 0.5520D-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 -0.004950243 0.001988691 0.000077507 2 1 0.001045702 0.000993928 0.000449431 3 1 -0.000556566 0.000370131 0.001611018 4 6 0.003627474 0.000301436 -0.003934693 5 1 -0.000959905 -0.001150760 -0.000181635 6 1 0.001098821 -0.001346141 0.000004772 7 6 0.003917988 -0.000085360 0.001540640 8 1 -0.000010470 -0.000231476 0.001111520 9 6 -0.002789240 -0.001949401 0.002389034 10 1 0.000817360 -0.001053537 0.000567963 11 6 -0.000946442 -0.000872780 -0.001871128 12 1 -0.000644620 0.000549983 0.000066771 13 1 0.000587522 0.001052518 -0.000124699 14 6 0.000036611 0.002380282 -0.000373580 15 1 0.000572169 -0.000343916 -0.000708417 16 1 -0.000846162 -0.000603598 -0.000624504 ------------------------------------------------------------------- Cartesian Forces: Max 0.004950243 RMS 0.001592977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003618163 RMS 0.001023522 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 7.01D-01 RLast= 8.49D-01 DXMaxT set to 8.49D-01 Eigenvalues --- -1.15142 0.00000 0.00237 0.00305 0.01255 Eigenvalues --- 0.01292 0.02679 0.02681 0.02682 0.02755 Eigenvalues --- 0.04030 0.04510 0.05359 0.07274 0.09066 Eigenvalues --- 0.09840 0.12687 0.12968 0.15750 0.15998 Eigenvalues --- 0.16000 0.16000 0.16009 0.18305 0.21981 Eigenvalues --- 0.22000 0.22802 0.27294 0.28519 0.28707 Eigenvalues --- 0.36786 0.36872 0.37206 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37438 Eigenvalues --- 0.53930 0.596871000.000001000.000001000.00000 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=-1.15146978D+00. Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.16598501 RMS(Int)= 0.02197026 Iteration 2 RMS(Cart)= 0.07208479 RMS(Int)= 0.00314245 Iteration 3 RMS(Cart)= 0.00318576 RMS(Int)= 0.00228819 Iteration 4 RMS(Cart)= 0.00000271 RMS(Int)= 0.00228819 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00228819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05229 0.00037 0.00000 0.04343 0.04343 2.09572 R2 2.05213 -0.00097 0.00000 -0.03861 -0.03861 2.01352 R3 2.90719 0.00362 0.00000 0.18361 0.18361 3.09080 R4 2.87247 -0.00136 0.00000 -0.15143 -0.15143 2.72104 R5 2.05232 0.00034 0.00000 0.04094 0.04094 2.09326 R6 2.05209 -0.00094 0.00000 -0.03576 -0.03576 2.01633 R7 2.87252 -0.00134 0.00000 -0.15025 -0.15025 2.72227 R8 2.03367 -0.00023 0.00000 0.02667 0.02667 2.06034 R9 2.48753 0.00034 0.00000 0.04099 0.04099 2.52852 R10 2.03367 -0.00023 0.00000 0.02647 0.02647 2.06015 R11 2.48752 0.00034 0.00000 0.04133 0.04133 2.52884 R12 2.03238 -0.00050 0.00000 -0.01003 -0.01003 2.02235 R13 2.02702 0.00054 0.00000 0.04781 0.04781 2.07483 R14 2.03239 -0.00050 0.00000 -0.01017 -0.01017 2.02221 R15 2.02702 0.00054 0.00000 0.04795 0.04795 2.07497 A1 1.88456 -0.00072 0.00000 -0.09500 -0.09432 1.79025 A2 1.88766 0.00138 0.00000 0.11631 0.11290 2.00056 A3 1.90278 -0.00055 0.00000 0.00230 -0.00709 1.89569 A4 1.91242 -0.00042 0.00000 -0.03438 -0.03163 1.88078 A5 1.92035 -0.00061 0.00000 -0.05210 -0.05164 1.86871 A6 1.95446 0.00090 0.00000 0.06012 0.05573 2.01019 A7 1.88772 0.00138 0.00000 0.11720 0.11398 2.00170 A8 1.91237 -0.00042 0.00000 -0.03481 -0.03214 1.88023 A9 1.95449 0.00088 0.00000 0.05826 0.05396 2.00845 A10 1.88455 -0.00072 0.00000 -0.09572 -0.09499 1.78956 A11 1.90304 -0.00055 0.00000 0.00080 -0.00839 1.89465 A12 1.92007 -0.00059 0.00000 -0.04855 -0.04812 1.87195 A13 2.02693 -0.00173 0.00000 -0.23402 -0.23417 1.79276 A14 2.16497 0.00259 0.00000 0.30141 0.30125 2.46622 A15 2.09109 -0.00085 0.00000 -0.06675 -0.06691 2.02417 A16 2.02697 -0.00171 0.00000 -0.23218 -0.23222 1.79475 A17 2.16500 0.00257 0.00000 0.29958 0.29955 2.46454 A18 2.09112 -0.00085 0.00000 -0.06719 -0.06722 2.02389 A19 2.12634 0.00011 0.00000 0.06623 0.06618 2.19252 A20 2.11917 0.00104 0.00000 0.13454 0.13449 2.25366 A21 2.03766 -0.00115 0.00000 -0.20066 -0.20071 1.83695 A22 2.12636 0.00011 0.00000 0.06643 0.06618 2.19254 A23 2.11914 0.00104 0.00000 0.13468 0.13444 2.25358 A24 2.03765 -0.00115 0.00000 -0.20072 -0.20097 1.83668 D1 -0.95649 0.00049 0.00000 0.10361 0.10951 -0.84699 D2 1.09379 0.00018 0.00000 0.03664 0.03907 1.13286 D3 -3.05387 -0.00027 0.00000 -0.01023 -0.00966 -3.06353 D4 1.09379 0.00018 0.00000 0.03724 0.03964 1.13343 D5 -3.13911 -0.00013 0.00000 -0.02973 -0.03079 3.11328 D6 -1.00358 -0.00058 0.00000 -0.07660 -0.07953 -1.08311 D7 -3.05349 -0.00029 0.00000 -0.01258 -0.01208 -3.06557 D8 -1.00321 -0.00060 0.00000 -0.07955 -0.08252 -1.08573 D9 1.13232 -0.00105 0.00000 -0.12642 -0.13125 1.00107 D10 -1.66239 -0.00058 0.00000 -0.10260 -0.10066 -1.76305 D11 1.45755 -0.00032 0.00000 -0.06968 -0.06867 1.38888 D12 2.55714 0.00098 0.00000 0.04209 0.04132 2.59846 D13 -0.60611 0.00124 0.00000 0.07501 0.07332 -0.53279 D14 0.42576 0.00134 0.00000 0.08163 0.08185 0.50761 D15 -2.73749 0.00160 0.00000 0.11455 0.11385 -2.62363 D16 0.41816 0.00141 0.00000 0.09024 0.09018 0.50834 D17 -2.73900 0.00151 0.00000 0.10480 0.10426 -2.63474 D18 -1.67025 -0.00050 0.00000 -0.09301 -0.09128 -1.76154 D19 1.45576 -0.00040 0.00000 -0.07845 -0.07720 1.37857 D20 2.54930 0.00106 0.00000 0.05137 0.05041 2.59971 D21 -0.60787 0.00116 0.00000 0.06593 0.06450 -0.54337 D22 0.03825 -0.00039 0.00000 -0.05767 -0.05831 -0.02007 D23 -3.10995 -0.00024 0.00000 -0.03801 -0.03865 3.13459 D24 -3.12575 -0.00013 0.00000 -0.02532 -0.02468 3.13275 D25 0.00924 0.00002 0.00000 -0.00566 -0.00502 0.00422 D26 0.03981 -0.00053 0.00000 -0.07179 -0.07212 -0.03231 D27 -3.11218 -0.00015 0.00000 -0.02661 -0.02694 -3.13912 D28 -3.11790 -0.00044 0.00000 -0.05795 -0.05762 3.10767 D29 0.01330 -0.00005 0.00000 -0.01276 -0.01244 0.00086 Item Value Threshold Converged? Maximum Force 0.003618 0.000450 NO RMS Force 0.001024 0.000300 NO Maximum Displacement 0.765611 0.001800 NO RMS Displacement 0.215100 0.001200 NO Predicted change in Energy=-4.202417D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001359 -0.012714 0.162946 2 1 0 0.091188 0.003512 1.268189 3 1 0 1.017905 0.032821 -0.153086 4 6 0 -0.650091 -1.383022 -0.447781 5 1 0 -0.208543 -2.320075 -0.055378 6 1 0 -1.659637 -1.442529 -0.107558 7 6 0 -0.629392 1.208938 -0.264916 8 1 0 -1.658131 0.896971 -0.446842 9 6 0 -0.678856 -1.457005 -1.886156 10 1 0 0.182843 -0.855754 -2.176796 11 6 0 -0.358423 2.498630 -0.496444 12 1 0 0.593198 2.969466 -0.362213 13 1 0 -1.028898 3.296117 -0.842828 14 6 0 -1.382417 -1.995614 -2.889001 15 1 0 -2.234763 -2.633422 -2.780187 16 1 0 -1.215390 -1.919444 -3.971572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109006 0.000000 3 H 1.065511 1.696963 0.000000 4 C 1.635579 2.327342 2.207638 0.000000 5 H 2.327153 2.690859 2.655153 1.107706 0.000000 6 H 2.208269 2.655014 3.057443 1.066994 1.696610 7 C 1.439911 2.079110 2.027151 2.598485 3.560190 8 H 1.988284 2.607626 2.827404 2.492893 3.550202 9 C 2.597593 3.560332 2.846420 1.440564 2.077939 10 H 2.493601 3.551712 2.362688 1.990297 2.607265 11 C 2.621276 3.088964 2.844712 3.892899 4.841170 12 H 3.085362 3.421565 2.974558 4.527388 5.358748 13 H 3.608514 4.068444 3.913342 4.711040 5.730155 14 C 3.893727 4.842545 4.166692 2.621283 3.084262 15 H 4.531047 5.362165 4.958867 3.084608 3.410035 16 H 4.712785 5.732364 4.835264 3.608936 4.063351 6 7 8 9 10 6 H 0.000000 7 C 2.848937 0.000000 8 H 2.363974 1.090286 0.000000 9 C 2.031145 3.120595 2.927764 0.000000 10 H 2.832099 2.928816 3.074731 1.090183 0.000000 11 C 4.168588 1.338035 2.063253 4.204881 3.790573 12 H 4.960424 2.145612 3.061189 4.851202 4.253635 13 H 4.836653 2.202250 2.511701 4.878855 4.526126 14 C 2.849417 4.209753 3.795682 1.338206 2.063142 15 H 2.981936 4.864929 4.270910 2.145716 3.060882 16 H 3.918598 4.885639 4.533424 2.202426 2.511516 11 12 13 14 15 11 C 0.000000 12 H 1.070180 0.000000 13 H 1.097955 1.723046 0.000000 14 C 5.193373 5.910984 5.684560 0.000000 15 H 5.922338 6.725794 6.353495 1.070109 0.000000 16 H 5.685973 6.340339 6.084891 1.098026 1.722871 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 0.795508 1.011691 0.190971 2 1 0 1.340315 1.932328 -0.101443 3 1 0 0.876189 1.021975 1.253373 4 6 0 -0.795418 1.011693 -0.188601 5 1 0 -1.342247 1.927680 0.109659 6 1 0 -0.875645 1.030170 -1.252414 7 6 0 1.537156 -0.129883 -0.278191 8 1 0 0.991950 -0.417195 -1.177594 9 6 0 -1.533876 -0.134727 0.275755 10 1 0 -0.989018 -0.426124 1.173928 11 6 0 2.596038 -0.886717 0.032144 12 1 0 3.242296 -0.739961 0.872440 13 1 0 3.001061 -1.760867 -0.494470 14 6 0 -2.596911 -0.886177 -0.034204 15 1 0 -3.256262 -0.722367 -0.860979 16 1 0 -3.003620 -1.760924 0.490264 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0338700 1.7374003 1.4805171 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7070837783 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) = -231.631743785 A.U. after 13 cycles Convg = 0.4432D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053108873 -0.040342236 0.014892712 2 1 -0.011844571 -0.013942926 -0.012759420 3 1 0.020120126 -0.009103857 -0.004954423 4 6 -0.026305957 -0.006697757 0.062324215 5 1 0.008303059 0.020245016 0.002057580 6 1 -0.015423893 0.002832375 0.014433207 7 6 -0.083713424 0.041019428 -0.033702428 8 1 -0.004110265 0.020689799 -0.003752676 9 6 0.041529257 0.030433429 -0.083719293 10 1 -0.004844553 -0.005285599 -0.019812215 11 6 0.014187415 -0.005485155 0.005328504 12 1 0.013405526 -0.010815639 0.004408472 13 1 -0.008131101 -0.027790068 0.005118093 14 6 -0.006554454 -0.006919628 0.012927834 15 1 -0.006620346 -0.001342935 0.016622085 16 1 0.016894309 0.012505753 0.020587756 ------------------------------------------------------------------- Cartesian Forces: Max 0.083719293 RMS 0.026814653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052018355 RMS 0.020191080 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 6 5 Trust test=-1.34D-01 RLast= 8.48D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00000 0.00237 0.00301 0.01311 0.01341 Eigenvalues --- 0.02679 0.02682 0.02682 0.02714 0.03402 Eigenvalues --- 0.04420 0.05099 0.05661 0.09878 0.10336 Eigenvalues --- 0.13112 0.13198 0.14286 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.17173 0.19115 0.21825 Eigenvalues --- 0.22000 0.23530 0.28519 0.28665 0.31264 Eigenvalues --- 0.36828 0.37205 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37369 0.38441 Eigenvalues --- 0.53930 0.622281000.000001000.000001000.00000 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=-2.34848734D-03. Quartic linear search produced a step of -0.94929. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.15333663 RMS(Int)= 0.01833761 Iteration 2 RMS(Cart)= 0.04731333 RMS(Int)= 0.00085587 Iteration 3 RMS(Cart)= 0.00120065 RMS(Int)= 0.00007910 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00007910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09572 -0.01388 -0.04122 0.00107 -0.04015 2.05557 R2 2.01352 0.02028 0.03665 -0.00177 0.03488 2.04840 R3 3.09080 -0.05062 -0.17430 0.00676 -0.16753 2.92327 R4 2.72104 0.05161 0.14375 -0.00205 0.14170 2.86274 R5 2.09326 -0.01309 -0.03886 0.00104 -0.03782 2.05544 R6 2.01633 0.01904 0.03395 -0.00175 0.03220 2.04852 R7 2.72227 0.05100 0.14263 -0.00201 0.14062 2.86289 R8 2.06034 -0.00142 -0.02531 -0.00022 -0.02554 2.03481 R9 2.52852 -0.04113 -0.03891 0.00060 -0.03831 2.49021 R10 2.06015 -0.00146 -0.02513 -0.00023 -0.02537 2.03478 R11 2.52884 -0.04124 -0.03923 0.00060 -0.03863 2.49021 R12 2.02235 0.00771 0.00952 -0.00078 0.00874 2.03109 R13 2.07483 -0.01683 -0.04538 0.00050 -0.04488 2.02995 R14 2.02221 0.00776 0.00966 -0.00078 0.00888 2.03109 R15 2.07497 -0.01686 -0.04552 0.00051 -0.04501 2.02996 A1 1.79025 0.00229 0.08953 0.00444 0.09417 1.88442 A2 2.00056 -0.00845 -0.10718 -0.00124 -0.10864 1.89191 A3 1.89569 0.01353 0.00673 -0.00427 0.00249 1.89817 A4 1.88078 0.00002 0.03003 0.00123 0.03122 1.91201 A5 1.86871 0.01337 0.04902 0.00083 0.04991 1.91862 A6 2.01019 -0.01719 -0.05290 -0.00011 -0.05313 1.95706 A7 2.00170 -0.00880 -0.10820 -0.00123 -0.10965 1.89206 A8 1.88023 0.00018 0.03051 0.00122 0.03170 1.91193 A9 2.00845 -0.01669 -0.05123 -0.00014 -0.05148 1.95697 A10 1.78956 0.00242 0.09018 0.00442 0.09478 1.88434 A11 1.89465 0.01356 0.00796 -0.00412 0.00387 1.89852 A12 1.87195 0.01281 0.04568 0.00070 0.04645 1.91840 A13 1.79276 0.04796 0.22230 -0.00032 0.22196 2.01471 A14 2.46622 -0.05202 -0.28597 0.00149 -0.28450 2.18172 A15 2.02417 0.00406 0.06352 -0.00115 0.06235 2.08652 A16 1.79475 0.04744 0.22045 -0.00028 0.22015 2.01490 A17 2.46454 -0.05163 -0.28436 0.00144 -0.28293 2.18161 A18 2.02389 0.00418 0.06382 -0.00116 0.06265 2.08654 A19 2.19252 -0.00484 -0.06283 -0.00226 -0.06509 2.12743 A20 2.25366 -0.02258 -0.12767 -0.00071 -0.12839 2.12528 A21 1.83695 0.02742 0.19054 0.00298 0.19351 2.03046 A22 2.19254 -0.00481 -0.06282 -0.00223 -0.06506 2.12748 A23 2.25358 -0.02261 -0.12762 -0.00071 -0.12834 2.12524 A24 1.83668 0.02744 0.19078 0.00298 0.19375 2.03043 D1 -0.84699 -0.00160 -0.10395 -0.02033 -0.12433 -0.97131 D2 1.13286 -0.00333 -0.03709 -0.01480 -0.05191 1.08095 D3 -3.06353 0.00253 0.00917 -0.01312 -0.00394 -3.06747 D4 1.13343 -0.00341 -0.03763 -0.01477 -0.05243 1.08101 D5 3.11328 -0.00514 0.02923 -0.00924 0.01999 3.13327 D6 -1.08311 0.00073 0.07550 -0.00755 0.06796 -1.01515 D7 -3.06557 0.00275 0.01147 -0.01290 -0.00143 -3.06700 D8 -1.08573 0.00102 0.07834 -0.00736 0.07099 -1.01474 D9 1.00107 0.00689 0.12460 -0.00568 0.11896 1.12003 D10 -1.76305 0.01111 0.09556 0.12705 0.22244 -1.54062 D11 1.38888 0.01031 0.06519 0.12379 0.18878 1.57766 D12 2.59846 -0.00391 -0.03923 0.12349 0.08437 2.68283 D13 -0.53279 -0.00471 -0.06960 0.12023 0.05071 -0.48208 D14 0.50761 -0.00281 -0.07770 0.12140 0.04380 0.55142 D15 -2.62363 -0.00362 -0.10808 0.11814 0.01014 -2.61349 D16 0.50834 -0.00299 -0.08560 0.12030 0.03481 0.54314 D17 -2.63474 -0.00348 -0.09898 0.11723 0.01832 -2.61642 D18 -1.76154 0.01094 0.08666 0.12580 0.21230 -1.54924 D19 1.37857 0.01046 0.07328 0.12273 0.19581 1.57438 D20 2.59971 -0.00403 -0.04786 0.12227 0.07452 2.67423 D21 -0.54337 -0.00451 -0.06123 0.11919 0.05803 -0.48533 D22 -0.02007 0.00158 0.05535 0.00799 0.06332 0.04326 D23 3.13459 0.00112 0.03669 0.00630 0.04296 -3.10563 D24 3.13275 0.00061 0.02343 0.00445 0.02789 -3.12254 D25 0.00422 0.00015 0.00476 0.00275 0.00753 0.01176 D26 -0.03231 0.00220 0.06846 0.00809 0.07652 0.04421 D27 -3.13912 0.00076 0.02558 0.00658 0.03213 -3.10699 D28 3.10767 0.00169 0.05469 0.00475 0.05948 -3.11604 D29 0.00086 0.00025 0.01181 0.00325 0.01509 0.01595 Item Value Threshold Converged? Maximum Force 0.052018 0.000450 NO RMS Force 0.020191 0.000300 NO Maximum Displacement 0.672701 0.001800 NO RMS Displacement 0.191016 0.001200 NO Predicted change in Energy=-4.556773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051347 -0.019147 0.113590 2 1 0 -0.086299 -0.093617 1.198233 3 1 0 0.986131 0.090099 -0.180845 4 6 0 -0.624266 -1.325799 -0.484241 5 1 0 -0.062825 -2.164299 -0.078316 6 1 0 -1.659347 -1.439227 -0.182798 7 6 0 -0.841316 1.199748 -0.316709 8 1 0 -1.892249 1.034620 -0.483182 9 6 0 -0.520638 -1.355381 -1.995378 10 1 0 0.319902 -0.826774 -2.411888 11 6 0 -0.341537 2.409592 -0.468336 12 1 0 0.704480 2.613488 -0.328757 13 1 0 -0.957205 3.245273 -0.744931 14 6 0 -1.356172 -1.983105 -2.798092 15 1 0 -2.219874 -2.502748 -2.424998 16 1 0 -1.215488 -1.995849 -3.862972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087759 0.000000 3 H 1.083968 1.756620 0.000000 4 C 1.546925 2.153695 2.165685 0.000000 5 H 2.153750 2.432664 2.488600 1.087691 0.000000 6 H 2.165672 2.488451 3.055714 1.084033 1.756567 7 C 1.514896 2.130233 2.142274 2.540387 3.461169 8 H 2.203515 2.713214 3.044437 2.679433 3.707262 9 C 2.540375 3.461193 2.766278 1.514975 2.130509 10 H 2.677336 3.706143 2.502412 2.203702 2.716801 11 C 2.514283 3.018055 2.688010 3.746110 4.598943 12 H 2.774475 3.207094 2.543363 4.160255 4.845485 13 H 3.494864 3.960121 3.748316 4.590590 5.523384 14 C 3.746678 4.599278 4.078546 2.514288 3.017078 15 H 4.161155 4.846015 4.694416 2.774475 3.205358 16 H 4.590820 5.523528 4.770363 3.494902 3.959877 6 7 8 9 10 6 H 0.000000 7 C 2.766097 0.000000 8 H 2.502877 1.076773 0.000000 9 C 2.142227 3.073996 3.143273 0.000000 10 H 3.043249 3.137673 3.475386 1.076760 0.000000 11 C 4.078181 1.317760 2.072553 4.066812 3.832618 12 H 4.693983 2.094824 3.042970 4.475540 4.040140 13 H 4.770067 2.093079 2.414499 4.787508 4.581628 14 C 2.688398 4.068524 3.840944 1.317765 2.072554 15 H 2.544156 4.478145 4.048575 2.094857 3.042946 16 H 3.748403 4.788301 4.589633 2.093065 2.414499 11 12 13 14 15 11 C 0.000000 12 H 1.074805 0.000000 13 H 1.074204 1.825801 0.000000 14 C 5.074745 5.610041 5.631215 0.000000 15 H 5.611396 6.254753 6.120188 1.074806 0.000000 16 H 5.629854 6.117429 6.103954 1.074209 1.825790 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 -0.753281 0.976225 -0.176178 2 1 0 -1.196839 1.889360 0.214539 3 1 0 -0.874754 0.979751 -1.253313 4 6 0 0.753290 0.976222 0.174851 5 1 0 1.197244 1.888600 -0.216996 6 1 0 0.874682 0.981201 1.252054 7 6 0 -1.478500 -0.212018 0.421356 8 1 0 -1.088201 -0.567962 1.359658 9 6 0 1.477930 -0.213496 -0.420647 10 1 0 1.082649 -0.576026 -1.354315 11 6 0 -2.534585 -0.796848 -0.106991 12 1 0 -2.944934 -0.483668 -1.049720 13 1 0 -3.028652 -1.617787 0.378676 14 6 0 2.535638 -0.795868 0.107181 15 1 0 2.947429 -0.479949 1.048367 16 1 0 3.028422 -1.618822 -0.376385 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2791148 1.8189868 1.5900726 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 216.2419979330 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) = -231.689317017 A.U. after 13 cycles Convg = 0.2062D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004089739 -0.000305955 -0.000155676 2 1 0.000875006 -0.000109042 -0.000670310 3 1 0.000913371 0.000086467 0.001328359 4 6 0.003369435 0.001465049 -0.001757028 5 1 -0.000985740 0.000327859 0.000280905 6 1 -0.000121784 -0.001393208 0.000805825 7 6 0.000226558 0.001958008 -0.000197064 8 1 -0.000000021 0.000400593 0.001133423 9 6 -0.001105471 -0.000522247 -0.001586242 10 1 0.000596297 -0.001377948 0.000066691 11 6 -0.000639953 -0.002259368 -0.001393765 12 1 0.000024997 0.000216724 0.000427779 13 1 0.000451441 -0.000653811 -0.000066245 14 6 0.000492183 0.002528623 0.001061839 15 1 0.000227020 -0.000631501 -0.000002467 16 1 -0.000233600 0.000269757 0.000723976 ------------------------------------------------------------------- Cartesian Forces: Max 0.004089739 RMS 0.001206357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002426425 RMS 0.000695685 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 5 7 Trust test= 2.63D+00 RLast= 4.30D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.831 Quartic linear search produced a step of 1.39552. Iteration 1 RMS(Cart)= 0.13042896 RMS(Int)= 0.00620321 Iteration 2 RMS(Cart)= 0.00901849 RMS(Int)= 0.00002990 Iteration 3 RMS(Cart)= 0.00003165 RMS(Int)= 0.00000978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 -0.00069 0.00457 0.00000 0.00457 2.06014 R2 2.04840 0.00052 -0.00521 0.00000 -0.00521 2.04320 R3 2.92327 -0.00123 0.02243 0.00000 0.02243 2.94570 R4 2.86274 -0.00028 -0.01358 0.00000 -0.01358 2.84916 R5 2.05544 -0.00066 0.00435 0.00000 0.00435 2.05978 R6 2.04852 0.00049 -0.00498 0.00000 -0.00498 2.04355 R7 2.86289 -0.00027 -0.01344 0.00000 -0.01344 2.84945 R8 2.03481 -0.00024 0.00158 0.00000 0.00158 2.03639 R9 2.49021 -0.00242 0.00373 0.00000 0.00373 2.49394 R10 2.03478 -0.00024 0.00155 0.00000 0.00155 2.03633 R11 2.49021 -0.00243 0.00376 0.00000 0.00376 2.49398 R12 2.03109 0.00012 -0.00180 0.00000 -0.00180 2.02929 R13 2.02995 -0.00075 0.00409 0.00000 0.00409 2.03404 R14 2.03109 0.00012 -0.00181 0.00000 -0.00181 2.02928 R15 2.02996 -0.00075 0.00410 0.00000 0.00410 2.03406 A1 1.88442 -0.00079 -0.00020 0.00000 -0.00023 1.88418 A2 1.89191 0.00074 0.00594 0.00000 0.00595 1.89787 A3 1.89817 0.00053 -0.00642 0.00000 -0.00645 1.89173 A4 1.91201 -0.00005 -0.00057 0.00000 -0.00056 1.91144 A5 1.91862 0.00015 -0.00241 0.00000 -0.00241 1.91621 A6 1.95706 -0.00058 0.00362 0.00000 0.00363 1.96068 A7 1.89206 0.00073 0.00605 0.00000 0.00606 1.89812 A8 1.91193 -0.00006 -0.00062 0.00000 -0.00061 1.91131 A9 1.95697 -0.00056 0.00346 0.00000 0.00347 1.96044 A10 1.88434 -0.00079 -0.00030 0.00000 -0.00032 1.88401 A11 1.89852 0.00052 -0.00630 0.00000 -0.00632 1.89220 A12 1.91840 0.00016 -0.00234 0.00000 -0.00234 1.91605 A13 2.01471 0.00047 -0.01705 0.00000 -0.01705 1.99766 A14 2.18172 -0.00071 0.02337 0.00000 0.02337 2.20509 A15 2.08652 0.00024 -0.00636 0.00000 -0.00637 2.08016 A16 2.01490 0.00047 -0.01685 0.00000 -0.01685 1.99805 A17 2.18161 -0.00070 0.02319 0.00000 0.02319 2.20480 A18 2.08654 0.00023 -0.00639 0.00000 -0.00639 2.08015 A19 2.12743 0.00017 0.00152 0.00000 0.00152 2.12895 A20 2.12528 -0.00012 0.00852 0.00000 0.00852 2.13380 A21 2.03046 -0.00005 -0.01005 0.00000 -0.01005 2.02041 A22 2.12748 0.00017 0.00157 0.00000 0.00157 2.12905 A23 2.12524 -0.00012 0.00851 0.00000 0.00851 2.13375 A24 2.03043 -0.00005 -0.01007 0.00000 -0.01007 2.02036 D1 -0.97131 0.00072 -0.02068 0.00000 -0.02067 -0.99198 D2 1.08095 0.00015 -0.01792 0.00000 -0.01791 1.06304 D3 -3.06747 -0.00006 -0.01898 0.00000 -0.01898 -3.08645 D4 1.08101 0.00016 -0.01784 0.00000 -0.01783 1.06317 D5 3.13327 -0.00040 -0.01508 0.00000 -0.01508 3.11819 D6 -1.01515 -0.00062 -0.01614 0.00000 -0.01615 -1.03130 D7 -3.06700 -0.00008 -0.01885 0.00000 -0.01885 -3.08585 D8 -1.01474 -0.00064 -0.01609 0.00000 -0.01610 -1.03083 D9 1.12003 -0.00086 -0.01716 0.00000 -0.01717 1.10286 D10 -1.54062 0.00011 0.16994 0.00000 0.16995 -1.37066 D11 1.57766 0.00036 0.16761 0.00000 0.16764 1.74529 D12 2.68283 0.00066 0.17541 0.00000 0.17539 2.85823 D13 -0.48208 0.00092 0.17309 0.00000 0.17307 -0.30900 D14 0.55142 0.00102 0.17536 0.00000 0.17535 0.72677 D15 -2.61349 0.00127 0.17304 0.00000 0.17303 -2.44046 D16 0.54314 0.00108 0.17442 0.00000 0.17440 0.71755 D17 -2.61642 0.00119 0.17107 0.00000 0.17107 -2.44535 D18 -1.54924 0.00018 0.16887 0.00000 0.16889 -1.38035 D19 1.57438 0.00029 0.16553 0.00000 0.16555 1.73993 D20 2.67423 0.00074 0.17434 0.00000 0.17433 2.84856 D21 -0.48533 0.00085 0.17100 0.00000 0.17099 -0.31434 D22 0.04326 -0.00052 0.00700 0.00000 0.00700 0.05026 D23 -3.10563 -0.00036 0.00602 0.00000 0.00603 -3.09960 D24 -3.12254 -0.00026 0.00448 0.00000 0.00448 -3.11806 D25 0.01176 -0.00010 0.00351 0.00000 0.00351 0.01526 D26 0.04421 -0.00062 0.00614 0.00000 0.00615 0.05036 D27 -3.10699 -0.00031 0.00724 0.00000 0.00724 -3.09975 D28 -3.11604 -0.00050 0.00260 0.00000 0.00259 -3.11344 D29 0.01595 -0.00019 0.00369 0.00000 0.00369 0.01963 Item Value Threshold Converged? Maximum Force 0.002426 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.501985 0.001800 NO RMS Displacement 0.131747 0.001200 NO Predicted change in Energy=-1.037874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059463 -0.033067 0.166030 2 1 0 -0.118438 -0.109890 1.251897 3 1 0 0.978929 0.103393 -0.102561 4 6 0 -0.589239 -1.359002 -0.459333 5 1 0 -0.006893 -2.190688 -0.062782 6 1 0 -1.620928 -1.507296 -0.171147 7 6 0 -0.861505 1.166800 -0.270137 8 1 0 -1.926812 1.006334 -0.294861 9 6 0 -0.472692 -1.369907 -1.962648 10 1 0 0.445899 -0.953717 -2.342324 11 6 0 -0.382383 2.355894 -0.583508 12 1 0 0.671949 2.559427 -0.594396 13 1 0 -1.020731 3.180153 -0.851227 14 6 0 -1.360911 -1.850664 -2.812175 15 1 0 -2.301551 -2.252335 -2.485057 16 1 0 -1.193281 -1.858558 -3.875392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090177 0.000000 3 H 1.081213 1.756206 0.000000 4 C 1.558795 2.170309 2.173715 0.000000 5 H 2.170356 2.463848 2.497245 1.089991 0.000000 6 H 2.173755 2.497053 3.059131 1.081399 1.756097 7 C 1.507712 2.121008 2.132162 2.547469 3.470747 8 H 2.186268 2.628428 3.048871 2.722309 3.736429 9 C 2.547384 3.470798 2.781679 1.507865 2.121353 10 H 2.719343 3.734829 2.533405 2.186647 2.632761 11 C 2.524524 3.085202 2.675489 3.722722 4.591683 12 H 2.798971 3.340473 2.523537 4.118607 4.827735 13 H 3.504802 4.007698 3.745077 4.576429 5.522269 14 C 3.723860 4.592463 4.078627 2.524496 3.083528 15 H 4.120724 4.829169 4.689061 2.798860 3.337165 16 H 4.577232 5.522882 4.775144 3.504837 4.006722 6 7 8 9 10 6 H 0.000000 7 C 2.781603 0.000000 8 H 2.535194 1.077609 0.000000 9 C 2.132322 3.074191 3.246922 0.000000 10 H 3.048317 3.240348 3.696440 1.077579 0.000000 11 C 4.077778 1.319736 2.071206 3.973886 3.838360 12 H 4.687714 2.096672 3.042266 4.315319 3.930462 13 H 4.774404 2.101573 2.419921 4.715788 4.632846 14 C 2.675919 3.976990 3.849617 1.319757 2.071192 15 H 2.524383 4.320890 3.944149 2.096740 3.042247 16 H 3.745357 4.718128 4.643908 2.101576 2.419906 11 12 13 14 15 11 C 0.000000 12 H 1.073853 0.000000 13 H 1.076367 1.821107 0.000000 14 C 4.860000 5.338536 5.410191 0.000000 15 H 5.341804 5.964005 5.815654 1.073849 0.000000 16 H 5.408850 5.810560 5.879113 1.076379 1.821086 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 -0.763068 1.019920 -0.160351 2 1 0 -1.206124 1.928430 0.248055 3 1 0 -0.908341 1.030714 -1.231706 4 6 0 0.762805 1.019856 0.158326 5 1 0 1.206491 1.927071 -0.251775 6 1 0 0.907968 1.032912 1.229858 7 6 0 -1.473766 -0.166919 0.439247 8 1 0 -1.163651 -0.413053 1.441489 9 6 0 1.472499 -0.169252 -0.438345 10 1 0 1.155975 -0.423519 -1.436513 11 6 0 -2.425422 -0.879835 -0.133294 12 1 0 -2.754183 -0.687482 -1.137324 13 1 0 -2.915804 -1.694189 0.371599 14 6 0 2.427211 -0.878104 0.134203 15 1 0 2.759554 -0.680368 1.136001 16 1 0 2.916552 -1.694519 -0.368394 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5830144 1.9215808 1.6406542 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 216.5768862600 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) = -231.690207102 A.U. after 12 cycles Convg = 0.3915D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002196893 -0.003355538 -0.000894647 2 1 0.000843591 -0.001453884 -0.002357014 3 1 0.003042865 -0.000371646 0.000777740 4 6 0.002194364 0.003135016 0.001337477 5 1 -0.001300480 0.002337435 0.000823956 6 1 -0.001942444 -0.001322787 0.001955953 7 6 -0.005216451 0.004953010 -0.002045589 8 1 -0.000023883 0.001210316 0.000826383 9 6 0.001701879 0.001018352 -0.007181874 10 1 0.000193544 -0.001505244 -0.000700684 11 6 -0.000212739 -0.004070568 -0.000434107 12 1 0.001066725 -0.000169766 0.000945958 13 1 0.000270798 -0.002985164 0.000258875 14 6 0.001200670 0.002410898 0.003062823 15 1 -0.000343305 -0.001100287 0.000973131 16 1 0.000721759 0.001269858 0.002651618 ------------------------------------------------------------------- Cartesian Forces: Max 0.007181874 RMS 0.002241924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007307513 RMS 0.002118720 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Eigenvalues --- 0.00001 0.00237 0.00308 0.01265 0.01275 Eigenvalues --- 0.02509 0.02681 0.02682 0.02688 0.03994 Eigenvalues --- 0.04239 0.04750 0.05326 0.09147 0.09641 Eigenvalues --- 0.12114 0.12727 0.13680 0.15997 0.16000 Eigenvalues --- 0.16000 0.16047 0.16341 0.19257 0.21987 Eigenvalues --- 0.22001 0.23913 0.28519 0.28582 0.31029 Eigenvalues --- 0.36768 0.37205 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37366 0.39341 Eigenvalues --- 0.53930 0.639991000.000001000.000001000.00000 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=-2.85958537D-03. Quartic linear search produced a step of 0.22707. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.14674451 RMS(Int)= 0.01055288 Iteration 2 RMS(Cart)= 0.01891139 RMS(Int)= 0.00015548 Iteration 3 RMS(Cart)= 0.00014887 RMS(Int)= 0.00012389 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06014 -0.00229 0.00104 -0.00508 -0.00404 2.05609 R2 2.04320 0.00268 -0.00118 0.00459 0.00341 2.04661 R3 2.94570 -0.00731 0.00509 -0.02776 -0.02267 2.92303 R4 2.84916 0.00147 -0.00308 0.00991 0.00683 2.85599 R5 2.05978 -0.00218 0.00099 -0.00475 -0.00376 2.05602 R6 2.04355 0.00256 -0.00113 0.00427 0.00314 2.04669 R7 2.84945 0.00144 -0.00305 0.00989 0.00684 2.85629 R8 2.03639 -0.00018 0.00036 -0.00351 -0.00315 2.03323 R9 2.49394 -0.00628 0.00085 -0.00484 -0.00399 2.48995 R10 2.03633 -0.00017 0.00035 -0.00347 -0.00312 2.03321 R11 2.49398 -0.00631 0.00085 -0.00489 -0.00404 2.48994 R12 2.02929 0.00101 -0.00041 0.00126 0.00085 2.03014 R13 2.03404 -0.00251 0.00093 -0.00686 -0.00594 2.02810 R14 2.02928 0.00101 -0.00041 0.00128 0.00087 2.03015 R15 2.03406 -0.00252 0.00093 -0.00689 -0.00595 2.02811 A1 1.88418 -0.00083 -0.00005 0.02377 0.02384 1.90803 A2 1.89787 -0.00015 0.00135 -0.02784 -0.02673 1.87114 A3 1.89173 0.00188 -0.00146 -0.00556 -0.00752 1.88421 A4 1.91144 0.00033 -0.00013 0.01210 0.01207 1.92351 A5 1.91621 0.00129 -0.00055 0.00984 0.00932 1.92553 A6 1.96068 -0.00248 0.00082 -0.01144 -0.01084 1.94984 A7 1.89812 -0.00018 0.00138 -0.02792 -0.02678 1.87134 A8 1.91131 0.00032 -0.00014 0.01208 0.01204 1.92335 A9 1.96044 -0.00240 0.00079 -0.01117 -0.01061 1.94983 A10 1.88401 -0.00081 -0.00007 0.02386 0.02391 1.90792 A11 1.89220 0.00185 -0.00144 -0.00531 -0.00724 1.88496 A12 1.91605 0.00127 -0.00053 0.00935 0.00885 1.92490 A13 1.99766 0.00353 -0.00387 0.02712 0.02321 2.02087 A14 2.20509 -0.00522 0.00531 -0.04396 -0.03868 2.16641 A15 2.08016 0.00170 -0.00145 0.01653 0.01505 2.09521 A16 1.99805 0.00349 -0.00383 0.02704 0.02321 2.02126 A17 2.20480 -0.00518 0.00526 -0.04372 -0.03846 2.16633 A18 2.08015 0.00169 -0.00145 0.01656 0.01510 2.09525 A19 2.12895 0.00022 0.00035 -0.01000 -0.00967 2.11929 A20 2.13380 -0.00169 0.00194 -0.01930 -0.01737 2.11643 A21 2.02041 0.00147 -0.00228 0.02926 0.02697 2.04737 A22 2.12905 0.00021 0.00036 -0.01006 -0.00973 2.11931 A23 2.13375 -0.00168 0.00193 -0.01931 -0.01740 2.11635 A24 2.02036 0.00147 -0.00229 0.02927 0.02695 2.04731 D1 -0.99198 0.00098 -0.00469 -0.02591 -0.03028 -1.02226 D2 1.06304 0.00008 -0.00407 -0.00646 -0.01039 1.05264 D3 -3.08645 0.00030 -0.00431 0.00647 0.00220 -3.08426 D4 1.06317 0.00008 -0.00405 -0.00652 -0.01044 1.05274 D5 3.11819 -0.00082 -0.00342 0.01294 0.00945 3.12764 D6 -1.03130 -0.00060 -0.00367 0.02587 0.02204 -1.00926 D7 -3.08585 0.00028 -0.00428 0.00688 0.00263 -3.08323 D8 -1.03083 -0.00062 -0.00366 0.02633 0.02251 -1.00832 D9 1.10286 -0.00040 -0.00390 0.03926 0.03510 1.13796 D10 -1.37066 0.00085 0.03859 0.20061 0.23918 -1.13148 D11 1.74529 0.00113 0.03807 0.18654 0.22457 1.96987 D12 2.85823 0.00002 0.03983 0.16968 0.20950 3.06773 D13 -0.30900 0.00031 0.03930 0.15561 0.19489 -0.11412 D14 0.72677 0.00038 0.03982 0.15502 0.19488 0.92165 D15 -2.44046 0.00066 0.03929 0.14095 0.18027 -2.26019 D16 0.71755 0.00043 0.03960 0.15008 0.18972 0.90727 D17 -2.44535 0.00060 0.03884 0.14410 0.18298 -2.26237 D18 -1.38035 0.00091 0.03835 0.19546 0.23380 -1.14656 D19 1.73993 0.00109 0.03759 0.18949 0.22705 1.96699 D20 2.84856 0.00010 0.03958 0.16455 0.20412 3.05268 D21 -0.31434 0.00027 0.03883 0.15857 0.19738 -0.11696 D22 0.05026 -0.00086 0.00159 0.01865 0.02023 0.07049 D23 -3.09960 -0.00066 0.00137 0.01206 0.01342 -3.08618 D24 -3.11806 -0.00054 0.00102 0.00406 0.00509 -3.11297 D25 0.01526 -0.00035 0.00080 -0.00252 -0.00172 0.01355 D26 0.05036 -0.00089 0.00140 0.02185 0.02324 0.07360 D27 -3.09975 -0.00066 0.00164 0.00732 0.00896 -3.09079 D28 -3.11344 -0.00070 0.00059 0.01569 0.01628 -3.09716 D29 0.01963 -0.00047 0.00084 0.00115 0.00200 0.02163 Item Value Threshold Converged? Maximum Force 0.007308 0.000450 NO RMS Force 0.002119 0.000300 NO Maximum Displacement 0.659067 0.001800 NO RMS Displacement 0.159824 0.001200 NO Predicted change in Energy=-2.019693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072680 -0.051168 0.199192 2 1 0 -0.170946 -0.159345 1.277370 3 1 0 0.966235 0.126376 -0.049926 4 6 0 -0.556749 -1.374186 -0.439471 5 1 0 0.063629 -2.172131 -0.036779 6 1 0 -1.591627 -1.558677 -0.178667 7 6 0 -0.923456 1.121569 -0.230893 8 1 0 -1.983887 1.007496 -0.089054 9 6 0 -0.388500 -1.364540 -1.941530 10 1 0 0.591387 -1.104002 -2.301480 11 6 0 -0.439536 2.249379 -0.710476 12 1 0 0.612607 2.377973 -0.885370 13 1 0 -1.083481 3.072374 -0.955071 14 6 0 -1.342488 -1.679234 -2.794171 15 1 0 -2.339174 -1.903572 -2.461867 16 1 0 -1.159382 -1.701436 -3.851431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088039 0.000000 3 H 1.083017 1.771026 0.000000 4 C 1.546800 2.138277 2.173227 0.000000 5 H 2.138398 2.415228 2.469414 1.088001 0.000000 6 H 2.173145 2.469111 3.065719 1.083063 1.770969 7 C 1.511325 2.117042 2.143382 2.531160 3.443904 8 H 2.203762 2.552526 3.079143 2.798558 3.782206 9 C 2.531279 3.444001 2.763386 1.511484 2.117711 10 H 2.793349 3.779113 2.593036 2.204154 2.558964 11 C 2.500919 3.134585 2.630524 3.635576 4.500755 12 H 2.747111 3.424818 2.427490 3.955366 4.661001 13 H 3.480022 4.032433 3.701286 4.507237 5.446462 14 C 3.636376 4.501114 4.015136 2.501011 3.134218 15 H 3.955961 4.661056 4.567700 2.747249 3.424418 16 H 4.506866 5.446067 4.723408 3.480191 4.033469 6 7 8 9 10 6 H 0.000000 7 C 2.762770 0.000000 8 H 2.597526 1.075940 0.000000 9 C 2.143103 3.064832 3.406389 0.000000 10 H 3.078735 3.396357 3.998160 1.075928 0.000000 11 C 4.013904 1.317625 2.076888 3.818181 3.852176 12 H 4.566759 2.089588 3.042057 4.015481 3.758984 13 H 4.723097 2.087027 2.413387 4.598076 4.696819 14 C 2.630108 3.819749 3.866209 1.317620 2.076899 15 H 2.427093 4.016589 3.772372 2.089602 3.041911 16 H 3.700866 4.597098 4.708885 2.086978 2.413393 11 12 13 14 15 11 C 0.000000 12 H 1.074304 0.000000 13 H 1.073225 1.834057 0.000000 14 C 4.537743 4.891508 5.101682 0.000000 15 H 4.891115 5.434150 5.348573 1.074308 0.000000 16 H 5.098305 5.345936 5.584256 1.073228 1.834027 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 -0.757444 1.051571 -0.157284 2 1 0 -1.175709 1.958097 0.275258 3 1 0 -0.918117 1.058371 -1.228295 4 6 0 0.757339 1.051850 0.155800 5 1 0 1.175527 1.958232 -0.277025 6 1 0 0.917844 1.059231 1.226879 7 6 0 -1.458183 -0.130849 0.471167 8 1 0 -1.297638 -0.263202 1.526797 9 6 0 1.458224 -0.131539 -0.471045 10 1 0 1.286886 -0.273751 -1.523680 11 6 0 -2.260598 -0.947063 -0.181567 12 1 0 -2.416620 -0.851355 -1.240163 13 1 0 -2.774385 -1.743603 0.321779 14 6 0 2.262528 -0.945337 0.182369 15 1 0 2.418051 -0.848638 1.240952 16 1 0 2.772968 -1.745183 -0.319143 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0127904 2.1006111 1.7494806 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 218.3416386759 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) = -231.690750038 A.U. after 12 cycles Convg = 0.5633D-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 -0.011707194 0.000091595 0.001128045 2 1 0.004408038 0.001213423 0.000051164 3 1 0.000596467 -0.000273559 0.001519107 4 6 0.010176899 0.002282847 -0.005281678 5 1 -0.003956835 -0.001927321 0.001074424 6 1 0.000333159 -0.001310138 0.001043035 7 6 0.006160247 0.003426205 0.001233211 8 1 -0.000157130 -0.000174226 0.000545990 9 6 -0.005760056 -0.003514113 0.000559577 10 1 0.000645501 -0.001005007 0.000284756 11 6 -0.003820908 -0.003380758 -0.000565370 12 1 -0.000148717 0.002020436 0.001145147 13 1 0.001374793 0.000578776 -0.001762258 14 6 0.003786023 0.003650142 0.000731510 15 1 0.000204095 -0.002384803 -0.001299723 16 1 -0.002134383 0.000706502 -0.000406938 ------------------------------------------------------------------- Cartesian Forces: Max 0.011707194 RMS 0.003224052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003426440 RMS 0.001439667 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 2.69D-01 RLast= 7.30D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00008 0.00237 0.00314 0.01218 0.01264 Eigenvalues --- 0.02241 0.02682 0.02682 0.02691 0.04082 Eigenvalues --- 0.04430 0.05425 0.05667 0.08990 0.09633 Eigenvalues --- 0.12401 0.12638 0.13530 0.15966 0.15994 Eigenvalues --- 0.16000 0.16000 0.16107 0.18034 0.22001 Eigenvalues --- 0.22033 0.22764 0.27546 0.28519 0.28769 Eigenvalues --- 0.36227 0.36831 0.37211 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37409 Eigenvalues --- 0.53930 0.583351000.000001000.000001000.00000 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=-1.19949816D-03. Quartic linear search produced a step of -0.35054. Iteration 1 RMS(Cart)= 0.05672476 RMS(Int)= 0.00254527 Iteration 2 RMS(Cart)= 0.00263364 RMS(Int)= 0.00012400 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00012393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05609 -0.00047 0.00142 -0.00592 -0.00451 2.05159 R2 2.04661 0.00018 -0.00119 0.00589 0.00469 2.05130 R3 2.92303 0.00332 0.00795 -0.01230 -0.00435 2.91868 R4 2.85599 -0.00017 -0.00239 -0.00155 -0.00394 2.85205 R5 2.05602 -0.00045 0.00132 -0.00564 -0.00433 2.05170 R6 2.04669 0.00016 -0.00110 0.00560 0.00450 2.05119 R7 2.85629 -0.00025 -0.00240 -0.00174 -0.00414 2.85215 R8 2.03323 0.00025 0.00111 0.00006 0.00117 2.03440 R9 2.48995 -0.00119 0.00140 -0.01255 -0.01115 2.47880 R10 2.03321 0.00025 0.00109 0.00008 0.00118 2.03439 R11 2.48994 -0.00118 0.00142 -0.01258 -0.01116 2.47878 R12 2.03014 -0.00009 -0.00030 0.00183 0.00153 2.03167 R13 2.02810 0.00002 0.00208 -0.00558 -0.00350 2.02460 R14 2.03015 -0.00009 -0.00030 0.00183 0.00153 2.03167 R15 2.02811 0.00002 0.00209 -0.00559 -0.00351 2.02460 A1 1.90803 -0.00178 -0.00836 -0.02281 -0.03110 1.87693 A2 1.87114 0.00175 0.00937 0.00954 0.01871 1.88985 A3 1.88421 0.00031 0.00264 0.02178 0.02431 1.90852 A4 1.92351 -0.00102 -0.00423 -0.00975 -0.01399 1.90952 A5 1.92553 -0.00054 -0.00327 0.00379 0.00053 1.92606 A6 1.94984 0.00129 0.00380 -0.00240 0.00128 1.95112 A7 1.87134 0.00177 0.00939 0.00926 0.01846 1.88980 A8 1.92335 -0.00101 -0.00422 -0.00954 -0.01377 1.90959 A9 1.94983 0.00126 0.00372 -0.00211 0.00149 1.95132 A10 1.90792 -0.00178 -0.00838 -0.02277 -0.03108 1.87684 A11 1.88496 0.00028 0.00254 0.02113 0.02357 1.90853 A12 1.92490 -0.00050 -0.00310 0.00411 0.00101 1.92591 A13 2.02087 -0.00201 -0.00814 0.00832 -0.00029 2.02058 A14 2.16641 0.00343 0.01356 -0.00907 0.00401 2.17042 A15 2.09521 -0.00139 -0.00528 0.00259 -0.00316 2.09205 A16 2.02126 -0.00202 -0.00814 0.00782 -0.00051 2.02075 A17 2.16633 0.00340 0.01348 -0.00923 0.00406 2.17040 A18 2.09525 -0.00136 -0.00529 0.00224 -0.00324 2.09201 A19 2.11929 0.00078 0.00339 0.00388 0.00723 2.12652 A20 2.11643 0.00155 0.00609 -0.00345 0.00260 2.11904 A21 2.04737 -0.00232 -0.00945 -0.00025 -0.00974 2.03763 A22 2.11931 0.00080 0.00341 0.00394 0.00726 2.12657 A23 2.11635 0.00154 0.00610 -0.00336 0.00264 2.11899 A24 2.04731 -0.00232 -0.00945 -0.00016 -0.00970 2.03761 D1 -1.02226 0.00251 0.01061 0.03014 0.04078 -0.98148 D2 1.05264 0.00085 0.00364 0.00294 0.00658 1.05923 D3 -3.08426 0.00037 -0.00077 -0.00007 -0.00083 -3.08509 D4 1.05274 0.00084 0.00366 0.00292 0.00658 1.05932 D5 3.12764 -0.00082 -0.00331 -0.02428 -0.02762 3.10002 D6 -1.00926 -0.00130 -0.00773 -0.02729 -0.03503 -1.04429 D7 -3.08323 0.00032 -0.00092 -0.00085 -0.00176 -3.08499 D8 -1.00832 -0.00134 -0.00789 -0.02806 -0.03596 -1.04428 D9 1.13796 -0.00182 -0.01230 -0.03107 -0.04338 1.09459 D10 -1.13148 -0.00214 -0.08384 -0.02189 -0.10585 -1.23733 D11 1.96987 -0.00126 -0.07872 0.03151 -0.04728 1.92258 D12 3.06773 0.00014 -0.07344 -0.00962 -0.08306 2.98467 D13 -0.11412 0.00102 -0.06831 0.04377 -0.02449 -0.13861 D14 0.92165 0.00093 -0.06831 0.00186 -0.06640 0.85525 D15 -2.26019 0.00182 -0.06319 0.05526 -0.00783 -2.26802 D16 0.90727 0.00111 -0.06650 0.01744 -0.04900 0.85827 D17 -2.26237 0.00165 -0.06414 0.05194 -0.01212 -2.27448 D18 -1.14656 -0.00195 -0.08195 -0.00576 -0.08782 -1.23438 D19 1.96699 -0.00140 -0.07959 0.02874 -0.05093 1.91606 D20 3.05268 0.00033 -0.07155 0.00666 -0.06488 2.98780 D21 -0.11696 0.00088 -0.06919 0.04116 -0.02799 -0.14496 D22 0.07049 -0.00199 -0.00709 -0.08320 -0.09026 -0.01977 D23 -3.08618 -0.00157 -0.00470 -0.06919 -0.07386 3.12314 D24 -3.11297 -0.00107 -0.00178 -0.02755 -0.02937 3.14084 D25 0.01355 -0.00065 0.00060 -0.01354 -0.01298 0.00057 D26 0.07360 -0.00225 -0.00815 -0.08369 -0.09182 -0.01822 D27 -3.09079 -0.00135 -0.00314 -0.06131 -0.06443 3.12797 D28 -3.09716 -0.00169 -0.00571 -0.04774 -0.05347 3.13256 D29 0.02163 -0.00079 -0.00070 -0.02536 -0.02608 -0.00445 Item Value Threshold Converged? Maximum Force 0.003426 0.000450 NO RMS Force 0.001440 0.000300 NO Maximum Displacement 0.214144 0.001800 NO RMS Displacement 0.056852 0.001200 NO Predicted change in Energy=-8.729983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077357 -0.052858 0.205582 2 1 0 -0.151322 -0.154083 1.283972 3 1 0 0.967721 0.113016 -0.036508 4 6 0 -0.549848 -1.374684 -0.438622 5 1 0 0.049368 -2.184268 -0.033303 6 1 0 -1.582580 -1.561926 -0.161862 7 6 0 -0.913210 1.120196 -0.245075 8 1 0 -1.979634 0.985374 -0.185579 9 6 0 -0.405467 -1.349192 -1.940777 10 1 0 0.550918 -1.024921 -2.313793 11 6 0 -0.421821 2.245214 -0.707125 12 1 0 0.637474 2.414018 -0.779748 13 1 0 -1.060406 3.042581 -1.030004 14 6 0 -1.356068 -1.681033 -2.781511 15 1 0 -2.320008 -2.016892 -2.444032 16 1 0 -1.205809 -1.633664 -3.841236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085653 0.000000 3 H 1.085500 1.751362 0.000000 4 C 1.544497 2.148493 2.162861 0.000000 5 H 2.148496 2.428403 2.474045 1.085712 0.000000 6 H 2.162867 2.474056 3.053715 1.085445 1.751312 7 C 1.509238 2.131255 2.143785 2.528621 3.448317 8 H 2.202178 2.607809 3.077358 2.770955 3.766519 9 C 2.528833 3.448461 2.765852 1.509293 2.131357 10 H 2.772523 3.767679 2.579661 2.202336 2.606966 11 C 2.496563 3.129579 2.631885 3.632100 4.505149 12 H 2.750879 3.387666 2.440507 3.985018 4.695454 13 H 3.474881 4.049640 3.699011 4.485826 5.435528 14 C 3.634388 4.506788 4.019160 2.496591 3.127482 15 H 3.988404 4.698007 4.598026 2.750921 3.384313 16 H 4.488774 5.437726 4.717105 3.474930 4.047097 6 7 8 9 10 6 H 0.000000 7 C 2.765639 0.000000 8 H 2.578168 1.076558 0.000000 9 C 2.143686 3.038270 3.317969 0.000000 10 H 3.077497 3.320360 3.869660 1.076552 0.000000 11 C 4.017336 1.311723 2.070263 3.800253 3.771125 12 H 4.595492 2.089131 3.040282 4.073999 3.766575 13 H 4.714639 2.081668 2.406270 4.532784 4.559501 14 C 2.632119 3.804801 3.773251 1.311715 2.070227 15 H 2.441125 4.081153 3.772275 2.089153 3.040261 16 H 3.699310 4.538914 4.563112 2.081638 2.406188 11 12 13 14 15 11 C 0.000000 12 H 1.075116 0.000000 13 H 1.071371 1.827707 0.000000 14 C 4.537765 4.975008 5.046556 0.000000 15 H 4.978505 5.581174 5.402254 1.075116 0.000000 16 H 5.048068 5.399457 5.458154 1.071373 1.827699 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 0.760086 1.055211 0.141306 2 1 0 1.183031 1.964957 -0.273570 3 1 0 0.928230 1.075611 1.213511 4 6 0 -0.758557 1.054768 -0.140106 5 1 0 -1.182287 1.963498 0.276349 6 1 0 -0.926783 1.076924 -1.212206 7 6 0 1.444392 -0.140624 -0.474732 8 1 0 1.212087 -0.331783 -1.508400 9 6 0 -1.442051 -0.142745 0.473704 10 1 0 -1.212058 -0.334062 1.507853 11 6 0 2.261310 -0.939369 0.169682 12 1 0 2.515716 -0.777987 1.201723 13 1 0 2.708934 -1.786020 -0.310577 14 6 0 -2.263693 -0.936868 -0.170398 15 1 0 -2.521888 -0.770939 -1.200775 16 1 0 -2.713900 -1.782442 0.309351 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0437613 2.1130306 1.7541600 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 218.7633025875 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) = -231.691263036 A.U. after 13 cycles Convg = 0.2346D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001307053 0.000419350 0.001955234 2 1 0.000278015 0.000050022 0.001203787 3 1 -0.000682656 0.001100533 0.000323563 4 6 0.001844299 -0.001213340 -0.000330816 5 1 0.000318428 -0.001059729 0.000424264 6 1 0.000363523 -0.000608328 -0.001090558 7 6 0.001058653 -0.004770901 -0.000180355 8 1 0.000200147 -0.000321630 0.000588022 9 6 0.000685894 0.001431531 0.004366963 10 1 0.000070408 0.000026773 0.000565954 11 6 0.001172971 0.004120942 -0.001110765 12 1 -0.000606211 0.000152596 -0.000977378 13 1 0.000106291 0.002162767 -0.000073431 14 6 -0.002665567 -0.001574899 -0.003192773 15 1 -0.000076527 0.001097288 -0.000733543 16 1 -0.000760615 -0.001012976 -0.001738166 ------------------------------------------------------------------- Cartesian Forces: Max 0.004770901 RMS 0.001549210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006546118 RMS 0.001475703 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Trust test= 5.88D-01 RLast= 2.93D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00005 0.00237 0.00309 0.01260 0.01375 Eigenvalues --- 0.02678 0.02682 0.02688 0.03277 0.04032 Eigenvalues --- 0.04349 0.05106 0.05359 0.09039 0.09637 Eigenvalues --- 0.12494 0.12676 0.14361 0.15999 0.16000 Eigenvalues --- 0.16000 0.16079 0.16447 0.18699 0.21959 Eigenvalues --- 0.22000 0.23388 0.27966 0.28519 0.30699 Eigenvalues --- 0.36643 0.36821 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37967 Eigenvalues --- 0.53930 0.673471000.000001000.000001000.00000 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=-1.17297943D-03. Quartic linear search produced a step of -0.28152. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.15131061 RMS(Int)= 0.00907913 Iteration 2 RMS(Cart)= 0.01295496 RMS(Int)= 0.00007014 Iteration 3 RMS(Cart)= 0.00007539 RMS(Int)= 0.00003692 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05159 0.00117 0.00127 0.00210 0.00337 2.05496 R2 2.05130 -0.00056 -0.00132 -0.00212 -0.00344 2.04786 R3 2.91868 0.00328 0.00122 0.01847 0.01970 2.93837 R4 2.85205 0.00050 0.00111 -0.00879 -0.00768 2.84437 R5 2.05170 0.00112 0.00122 0.00199 0.00321 2.05491 R6 2.05119 -0.00052 -0.00127 -0.00202 -0.00329 2.04790 R7 2.85215 0.00046 0.00117 -0.00891 -0.00774 2.84441 R8 2.03440 -0.00013 -0.00033 0.00177 0.00144 2.03584 R9 2.47880 0.00653 0.00314 0.00370 0.00684 2.48564 R10 2.03439 -0.00013 -0.00033 0.00176 0.00142 2.03581 R11 2.47878 0.00655 0.00314 0.00373 0.00687 2.48566 R12 2.03167 -0.00051 -0.00043 -0.00102 -0.00145 2.03022 R13 2.02460 0.00157 0.00099 0.00274 0.00372 2.02832 R14 2.03167 -0.00050 -0.00043 -0.00103 -0.00146 2.03022 R15 2.02460 0.00157 0.00099 0.00275 0.00373 2.02833 A1 1.87693 -0.00010 0.00876 -0.00982 -0.00110 1.87582 A2 1.88985 0.00008 -0.00527 0.00755 0.00236 1.89221 A3 1.90852 -0.00007 -0.00685 0.00488 -0.00189 1.90663 A4 1.90952 0.00042 0.00394 -0.00372 0.00022 1.90974 A5 1.92606 -0.00120 -0.00015 -0.00293 -0.00308 1.92298 A6 1.95112 0.00085 -0.00036 0.00371 0.00341 1.95454 A7 1.88980 0.00009 -0.00520 0.00759 0.00247 1.89227 A8 1.90959 0.00039 0.00388 -0.00366 0.00022 1.90980 A9 1.95132 0.00090 -0.00042 0.00374 0.00337 1.95469 A10 1.87684 -0.00008 0.00875 -0.00978 -0.00107 1.87577 A11 1.90853 -0.00012 -0.00664 0.00449 -0.00208 1.90646 A12 1.92591 -0.00120 -0.00028 -0.00271 -0.00300 1.92291 A13 2.02058 -0.00184 0.00008 -0.01369 -0.01349 2.00709 A14 2.17042 0.00262 -0.00113 0.02000 0.01899 2.18941 A15 2.09205 -0.00077 0.00089 -0.00638 -0.00537 2.08667 A16 2.02075 -0.00187 0.00014 -0.01370 -0.01350 2.00725 A17 2.17040 0.00261 -0.00114 0.01992 0.01883 2.18923 A18 2.09201 -0.00075 0.00091 -0.00627 -0.00530 2.08670 A19 2.12652 -0.00005 -0.00204 0.00297 0.00094 2.12746 A20 2.11904 0.00133 -0.00073 0.00864 0.00792 2.12695 A21 2.03763 -0.00128 0.00274 -0.01161 -0.00886 2.02877 A22 2.12657 -0.00005 -0.00204 0.00300 0.00098 2.12755 A23 2.11899 0.00134 -0.00074 0.00862 0.00790 2.12689 A24 2.03761 -0.00128 0.00273 -0.01163 -0.00888 2.02874 D1 -0.98148 0.00019 -0.01148 0.03863 0.02712 -0.95436 D2 1.05923 0.00036 -0.00185 0.02921 0.02735 1.08657 D3 -3.08509 -0.00027 0.00023 0.02573 0.02596 -3.05913 D4 1.05932 0.00035 -0.00185 0.02911 0.02725 1.08657 D5 3.10002 0.00052 0.00778 0.01970 0.02748 3.12751 D6 -1.04429 -0.00011 0.00986 0.01622 0.02610 -1.01819 D7 -3.08499 -0.00031 0.00050 0.02530 0.02579 -3.05920 D8 -1.04428 -0.00014 0.01012 0.01588 0.02602 -1.01826 D9 1.09459 -0.00077 0.01221 0.01240 0.02463 1.11922 D10 -1.23733 0.00006 0.02980 0.15939 0.18922 -1.04810 D11 1.92258 -0.00050 0.01331 0.16342 0.17677 2.09935 D12 2.98467 0.00093 0.02338 0.17017 0.19354 -3.10498 D13 -0.13861 0.00037 0.00690 0.17420 0.18109 0.04248 D14 0.85525 0.00065 0.01869 0.17442 0.19309 1.04834 D15 -2.26802 0.00009 0.00220 0.17845 0.18063 -2.08739 D16 0.85827 0.00053 0.01380 0.17513 0.18890 1.04717 D17 -2.27448 0.00022 0.00341 0.18058 0.18396 -2.09052 D18 -1.23438 -0.00007 0.02472 0.16029 0.18505 -1.04933 D19 1.91606 -0.00038 0.01434 0.16573 0.18011 2.09616 D20 2.98780 0.00081 0.01827 0.17113 0.18938 -3.10601 D21 -0.14496 0.00050 0.00788 0.17657 0.18444 0.03949 D22 -0.01977 0.00102 0.02541 -0.01512 0.01029 -0.00948 D23 3.12314 0.00093 0.02079 -0.01163 0.00917 3.13232 D24 3.14084 0.00045 0.00827 -0.01089 -0.00262 3.13822 D25 0.00057 0.00036 0.00365 -0.00739 -0.00374 -0.00317 D26 -0.01822 0.00108 0.02585 -0.01736 0.00849 -0.00973 D27 3.12797 0.00076 0.01814 -0.01275 0.00539 3.13336 D28 3.13256 0.00076 0.01505 -0.01168 0.00337 3.13593 D29 -0.00445 0.00045 0.00734 -0.00707 0.00027 -0.00417 Item Value Threshold Converged? Maximum Force 0.006546 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.624893 0.001800 NO RMS Displacement 0.154017 0.001200 NO Predicted change in Energy=-8.531093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076830 -0.066212 0.244223 2 1 0 -0.145017 -0.175730 1.323980 3 1 0 0.962271 0.122402 0.001210 4 6 0 -0.527794 -1.400656 -0.414312 5 1 0 0.069454 -2.208338 0.002109 6 1 0 -1.562761 -1.596534 -0.159576 7 6 0 -0.930840 1.094088 -0.191582 8 1 0 -1.977813 1.003090 0.045452 9 6 0 -0.356639 -1.377495 -1.909565 10 1 0 0.653618 -1.222241 -2.249953 11 6 0 -0.499090 2.164292 -0.822758 12 1 0 0.536999 2.295236 -1.074943 13 1 0 -1.162301 2.956117 -1.114691 14 6 0 -1.322701 -1.524365 -2.790078 15 1 0 -2.342260 -1.686213 -2.492553 16 1 0 -1.136345 -1.490564 -3.846584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087436 0.000000 3 H 1.083679 1.750625 0.000000 4 C 1.554920 2.160698 2.170865 0.000000 5 H 2.160723 2.434098 2.495891 1.087411 0.000000 6 H 2.170928 2.495920 3.058820 1.083704 1.750592 7 C 1.505176 2.127647 2.136636 2.536887 3.456027 8 H 2.190126 2.526537 3.069473 2.844631 3.808733 9 C 2.537037 3.456130 2.764105 1.505195 2.127522 10 H 2.844446 3.808674 2.640278 2.190239 2.526939 11 C 2.508367 3.195240 2.642692 3.588385 4.485928 12 H 2.773701 3.510790 2.461741 3.902542 4.654118 13 H 3.487029 4.097615 3.713352 4.458093 5.425501 14 C 3.589622 4.486783 3.965379 2.508276 3.194092 15 H 3.904679 4.655680 4.517728 2.773611 3.508891 16 H 4.459378 5.426440 4.670265 3.486963 4.096534 6 7 8 9 10 6 H 0.000000 7 C 2.764017 0.000000 8 H 2.640520 1.077320 0.000000 9 C 2.136626 3.064293 3.481017 0.000000 10 H 3.069546 3.480341 4.140702 1.077305 0.000000 11 C 3.964218 1.315344 2.070942 3.707519 3.851523 12 H 4.515834 2.092280 3.041250 3.870935 3.710376 13 H 4.668966 2.091138 2.413567 4.478963 4.695216 14 C 2.642419 3.709721 3.854533 1.315352 2.070954 15 H 2.461391 3.875132 3.715729 2.092337 3.041284 16 H 3.713097 4.481261 4.698332 2.091117 2.413544 11 12 13 14 15 11 C 0.000000 12 H 1.074348 0.000000 13 H 1.073340 1.823722 0.000000 14 C 4.260854 4.581432 4.786164 0.000000 15 H 4.583872 5.113872 4.984178 1.074344 0.000000 16 H 4.786188 4.981401 5.218897 1.073348 1.823707 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 -0.762509 1.090481 -0.154368 2 1 0 -1.193013 2.007142 0.241762 3 1 0 -0.913108 1.097425 -1.227509 4 6 0 0.761562 1.090341 0.153826 5 1 0 1.192377 2.006632 -0.242750 6 1 0 0.912231 1.097795 1.226980 7 6 0 -1.461869 -0.092093 0.460424 8 1 0 -1.391845 -0.155022 1.533622 9 6 0 1.460811 -0.092640 -0.460354 10 1 0 1.390008 -0.156827 -1.533412 11 6 0 -2.120018 -1.018257 -0.202290 12 1 0 -2.215961 -0.990819 -1.271994 13 1 0 -2.591669 -1.844005 0.295451 14 6 0 2.121537 -1.016676 0.202784 15 1 0 2.220124 -0.986868 1.272180 16 1 0 2.593781 -1.842392 -0.294462 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5559979 2.2660843 1.8175308 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 219.2153172785 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) = -231.691554991 A.U. after 13 cycles Convg = 0.1880D-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 0.000814040 -0.001472974 0.000347687 2 1 0.000170741 -0.000330065 -0.000463010 3 1 0.000823567 0.000239660 -0.000388479 4 6 -0.000102292 0.000232812 0.001689378 5 1 -0.000244245 0.000485351 0.000216568 6 1 -0.000921128 -0.000032081 0.000059953 7 6 -0.002464817 0.000397446 -0.000142832 8 1 0.000013745 0.000061907 -0.000504413 9 6 0.001832351 0.000490201 -0.001522363 10 1 -0.000273643 0.000471390 -0.000205889 11 6 0.000713761 0.000209557 0.000439705 12 1 0.000176888 -0.000239818 -0.000352830 13 1 -0.000036335 -0.000024072 0.000277135 14 6 -0.000409548 -0.000730932 0.000282164 15 1 -0.000255967 0.000436376 0.000170701 16 1 0.000162880 -0.000194760 0.000096526 ------------------------------------------------------------------- Cartesian Forces: Max 0.002464817 RMS 0.000696006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001474186 RMS 0.000482349 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Trust test= 3.42D-01 RLast= 6.50D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00058 0.00237 0.00324 0.01262 0.01379 Eigenvalues --- 0.01938 0.02682 0.02685 0.02692 0.03484 Eigenvalues --- 0.04011 0.04568 0.05346 0.09080 0.09560 Eigenvalues --- 0.11481 0.12699 0.13468 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16275 0.18810 0.21960 Eigenvalues --- 0.22000 0.22828 0.28246 0.28519 0.28840 Eigenvalues --- 0.36718 0.36938 0.37207 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37239 0.37744 Eigenvalues --- 0.53930 0.655291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.42226225D-05. Quartic linear search produced a step of -0.30271. Iteration 1 RMS(Cart)= 0.06006423 RMS(Int)= 0.00109146 Iteration 2 RMS(Cart)= 0.00163805 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05496 -0.00044 -0.00102 -0.00023 -0.00125 2.05371 R2 2.04786 0.00092 0.00104 0.00097 0.00201 2.04987 R3 2.93837 -0.00127 -0.00596 0.00002 -0.00594 2.93243 R4 2.84437 0.00130 0.00232 0.00431 0.00663 2.85100 R5 2.05491 -0.00041 -0.00097 -0.00021 -0.00119 2.05372 R6 2.04790 0.00090 0.00100 0.00096 0.00195 2.04986 R7 2.84441 0.00130 0.00234 0.00427 0.00661 2.85102 R8 2.03584 -0.00013 -0.00044 -0.00044 -0.00087 2.03497 R9 2.48564 0.00006 -0.00207 0.00322 0.00115 2.48679 R10 2.03581 -0.00012 -0.00043 -0.00043 -0.00086 2.03495 R11 2.48566 0.00006 -0.00208 0.00322 0.00114 2.48679 R12 2.03022 0.00022 0.00044 -0.00001 0.00043 2.03065 R13 2.02832 -0.00007 -0.00113 0.00084 -0.00029 2.02803 R14 2.03022 0.00022 0.00044 -0.00001 0.00043 2.03065 R15 2.02833 -0.00007 -0.00113 0.00083 -0.00030 2.02804 A1 1.87582 0.00006 0.00033 -0.00187 -0.00153 1.87429 A2 1.89221 -0.00044 -0.00071 0.00056 -0.00015 1.89206 A3 1.90663 0.00021 0.00057 0.00197 0.00255 1.90917 A4 1.90974 0.00016 -0.00007 0.00083 0.00077 1.91051 A5 1.92298 -0.00008 0.00093 -0.00355 -0.00262 1.92036 A6 1.95454 0.00008 -0.00103 0.00196 0.00093 1.95546 A7 1.89227 -0.00045 -0.00075 0.00052 -0.00023 1.89204 A8 1.90980 0.00016 -0.00007 0.00079 0.00072 1.91052 A9 1.95469 0.00007 -0.00102 0.00196 0.00093 1.95563 A10 1.87577 0.00006 0.00032 -0.00180 -0.00147 1.87430 A11 1.90646 0.00023 0.00063 0.00192 0.00255 1.90901 A12 1.92291 -0.00007 0.00091 -0.00348 -0.00257 1.92034 A13 2.00709 0.00101 0.00408 0.00142 0.00551 2.01259 A14 2.18941 -0.00147 -0.00575 -0.00145 -0.00720 2.18221 A15 2.08667 0.00047 0.00163 0.00008 0.00171 2.08838 A16 2.00725 0.00098 0.00409 0.00129 0.00537 2.01262 A17 2.18923 -0.00144 -0.00570 -0.00137 -0.00707 2.18215 A18 2.08670 0.00046 0.00161 0.00010 0.00171 2.08841 A19 2.12746 -0.00004 -0.00029 -0.00027 -0.00056 2.12690 A20 2.12695 -0.00013 -0.00240 0.00150 -0.00090 2.12606 A21 2.02877 0.00017 0.00268 -0.00123 0.00145 2.03022 A22 2.12755 -0.00005 -0.00030 -0.00032 -0.00062 2.12693 A23 2.12689 -0.00012 -0.00239 0.00155 -0.00085 2.12605 A24 2.02874 0.00017 0.00269 -0.00122 0.00147 2.03020 D1 -0.95436 0.00018 -0.00821 0.02235 0.01414 -0.94023 D2 1.08657 0.00008 -0.00828 0.02092 0.01265 1.09922 D3 -3.05913 0.00015 -0.00786 0.01838 0.01052 -3.04861 D4 1.08657 0.00009 -0.00825 0.02089 0.01264 1.09921 D5 3.12751 -0.00001 -0.00832 0.01947 0.01115 3.13865 D6 -1.01819 0.00006 -0.00790 0.01692 0.00902 -1.00917 D7 -3.05920 0.00016 -0.00781 0.01828 0.01048 -3.04872 D8 -1.01826 0.00006 -0.00788 0.01686 0.00899 -1.00928 D9 1.11922 0.00013 -0.00746 0.01431 0.00686 1.12608 D10 -1.04810 0.00007 -0.05728 -0.01404 -0.07132 -1.11942 D11 2.09935 -0.00002 -0.05351 -0.02444 -0.07796 2.02139 D12 -3.10498 -0.00009 -0.05859 -0.01086 -0.06944 3.10877 D13 0.04248 -0.00017 -0.05482 -0.02126 -0.07608 -0.03360 D14 1.04834 -0.00029 -0.05845 -0.01076 -0.06920 0.97914 D15 -2.08739 -0.00038 -0.05468 -0.02116 -0.07584 -2.16323 D16 1.04717 -0.00031 -0.05718 -0.01174 -0.06892 0.97825 D17 -2.09052 -0.00035 -0.05569 -0.01727 -0.07296 -2.16348 D18 -1.04933 0.00006 -0.05602 -0.01493 -0.07095 -1.12028 D19 2.09616 0.00002 -0.05452 -0.02046 -0.07498 2.02118 D20 -3.10601 -0.00011 -0.05733 -0.01185 -0.06917 3.10801 D21 0.03949 -0.00015 -0.05583 -0.01737 -0.07321 -0.03372 D22 -0.00948 0.00038 -0.00311 0.01731 0.01419 0.00471 D23 3.13232 0.00024 -0.00278 0.01403 0.01125 -3.13962 D24 3.13822 0.00029 0.00079 0.00647 0.00727 -3.13769 D25 -0.00317 0.00015 0.00113 0.00319 0.00433 0.00116 D26 -0.00973 0.00043 -0.00257 0.01694 0.01437 0.00464 D27 3.13336 0.00021 -0.00163 0.01113 0.00949 -3.14034 D28 3.13593 0.00038 -0.00102 0.01118 0.01016 -3.13709 D29 -0.00417 0.00017 -0.00008 0.00537 0.00529 0.00111 Item Value Threshold Converged? Maximum Force 0.001474 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.225709 0.001800 NO RMS Displacement 0.059921 0.001200 NO Predicted change in Energy=-1.120023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075846 -0.059647 0.225977 2 1 0 -0.132939 -0.167909 1.305839 3 1 0 0.962839 0.124312 -0.026922 4 6 0 -0.538725 -1.390052 -0.425006 5 1 0 0.049365 -2.201064 -0.003688 6 1 0 -1.576538 -1.575529 -0.169665 7 6 0 -0.927498 1.108358 -0.205976 8 1 0 -1.983282 1.000818 -0.023284 9 6 0 -0.370079 -1.375771 -1.924177 10 1 0 0.626635 -1.165551 -2.273426 11 6 0 -0.472846 2.207130 -0.769644 12 1 0 0.572858 2.350293 -0.971426 13 1 0 -1.126744 3.008689 -1.055385 14 6 0 -1.331992 -1.596653 -2.794619 15 1 0 -2.339720 -1.805653 -2.485575 16 1 0 -1.153538 -1.574895 -3.852645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086776 0.000000 3 H 1.084742 1.749964 0.000000 4 C 1.551778 2.157342 2.169438 0.000000 5 H 2.157334 2.425245 2.498468 1.086784 0.000000 6 H 2.169449 2.498497 3.059129 1.084738 1.749972 7 C 1.508685 2.132080 2.138640 2.537946 3.456509 8 H 2.196594 2.560519 3.073744 2.822124 3.792635 9 C 2.538093 3.456612 2.761611 1.508694 2.131975 10 H 2.821971 3.792543 2.612195 2.196616 2.560711 11 C 2.507419 3.172377 2.636467 3.614254 4.504616 12 H 2.768104 3.467770 2.449320 3.940098 4.682458 13 H 3.487257 4.080907 3.707254 4.482418 5.443420 14 C 3.614457 4.504753 3.985991 2.507394 3.172186 15 H 3.940327 4.682618 4.547157 2.768077 3.467541 16 H 4.482472 5.443454 4.690684 3.487244 4.080874 6 7 8 9 10 6 H 0.000000 7 C 2.761489 0.000000 8 H 2.612361 1.076857 0.000000 9 C 2.138634 3.071453 3.444415 0.000000 10 H 3.073738 3.443884 4.070376 1.076850 0.000000 11 C 3.985803 1.315952 2.072115 3.765725 3.852946 12 H 4.546955 2.092698 3.042023 3.959851 3.749567 13 H 4.690615 2.091041 2.414630 4.533303 4.688523 14 C 2.636405 3.765870 3.853743 1.315955 2.072128 15 H 2.449253 3.960101 3.750494 2.092714 3.042039 16 H 3.707191 4.533115 4.689006 2.091040 2.414645 11 12 13 14 15 11 C 0.000000 12 H 1.074573 0.000000 13 H 1.073186 1.824605 0.000000 14 C 4.394021 4.746669 4.927093 0.000000 15 H 4.746795 5.296002 5.166686 1.074571 0.000000 16 H 4.926657 5.166136 5.369788 1.073190 1.824598 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 -0.760769 1.074028 -0.152775 2 1 0 -1.189131 1.993372 0.237603 3 1 0 -0.913807 1.075502 -1.226666 4 6 0 0.760643 1.073970 0.152709 5 1 0 1.189073 1.993258 -0.237747 6 1 0 0.913701 1.075501 1.226594 7 6 0 -1.462807 -0.108528 0.467575 8 1 0 -1.339551 -0.210468 1.532487 9 6 0 1.462819 -0.108539 -0.467594 10 1 0 1.338980 -0.210985 -1.532383 11 6 0 -2.188591 -0.986802 -0.190910 12 1 0 -2.332164 -0.921169 -1.253824 13 1 0 -2.667736 -1.809668 0.304105 14 6 0 2.188805 -0.986591 0.190970 15 1 0 2.332512 -0.920763 1.253852 16 1 0 2.667523 -1.809813 -0.303875 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446984 2.1822355 1.7810172 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 218.6493713410 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) = -231.691663318 A.U. after 11 cycles Convg = 0.2809D-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 0.000100054 -0.000311257 -0.000461954 2 1 -0.000263884 0.000048591 0.000086648 3 1 0.000131064 0.000203173 -0.000080953 4 6 -0.000179757 0.000434963 0.000157954 5 1 0.000239302 -0.000018346 -0.000119459 6 1 -0.000206567 -0.000073770 -0.000129382 7 6 0.000122898 0.000130393 -0.000024385 8 1 0.000017035 -0.000072062 -0.000003143 9 6 -0.000182423 -0.000003706 -0.000048719 10 1 0.000013526 0.000009708 0.000064275 11 6 0.000016341 -0.000475470 0.000229112 12 1 -0.000004181 -0.000002768 -0.000050359 13 1 -0.000012496 0.000074097 -0.000003403 14 6 0.000231667 0.000086672 0.000462106 15 1 -0.000015363 0.000027716 -0.000013181 16 1 -0.000007216 -0.000057935 -0.000065158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475470 RMS 0.000176592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000445008 RMS 0.000140104 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 Trust test= 9.67D-01 RLast= 2.56D-01 DXMaxT set to 7.67D-01 Eigenvalues --- 0.00080 0.00237 0.00381 0.01263 0.01337 Eigenvalues --- 0.02677 0.02682 0.02690 0.03170 0.04002 Eigenvalues --- 0.04160 0.04990 0.05341 0.09091 0.09473 Eigenvalues --- 0.10137 0.12706 0.13151 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16114 0.17364 0.21958 Eigenvalues --- 0.22000 0.22789 0.27397 0.28519 0.30477 Eigenvalues --- 0.36379 0.36715 0.37171 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37235 0.37463 Eigenvalues --- 0.53930 0.619741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.02628342D-06. Quartic linear search produced a step of -0.03569. Iteration 1 RMS(Cart)= 0.00708457 RMS(Int)= 0.00001269 Iteration 2 RMS(Cart)= 0.00002147 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05371 0.00010 0.00004 -0.00006 -0.00001 2.05370 R2 2.04987 0.00018 -0.00007 0.00077 0.00070 2.05057 R3 2.93243 -0.00045 0.00021 -0.00245 -0.00224 2.93020 R4 2.85100 -0.00039 -0.00024 -0.00047 -0.00071 2.85029 R5 2.05372 0.00010 0.00004 -0.00003 0.00001 2.05373 R6 2.04986 0.00018 -0.00007 0.00076 0.00069 2.05055 R7 2.85102 -0.00039 -0.00024 -0.00048 -0.00072 2.85030 R8 2.03497 -0.00001 0.00003 -0.00017 -0.00014 2.03483 R9 2.48679 -0.00041 -0.00004 -0.00108 -0.00112 2.48567 R10 2.03495 -0.00001 0.00003 -0.00016 -0.00013 2.03483 R11 2.48679 -0.00042 -0.00004 -0.00109 -0.00113 2.48566 R12 2.03065 0.00001 -0.00002 0.00010 0.00009 2.03074 R13 2.02803 0.00006 0.00001 -0.00010 -0.00009 2.02794 R14 2.03065 0.00001 -0.00002 0.00010 0.00009 2.03073 R15 2.02804 0.00006 0.00001 -0.00010 -0.00009 2.02794 A1 1.87429 0.00007 0.00005 0.00198 0.00203 1.87632 A2 1.89206 -0.00001 0.00001 -0.00124 -0.00124 1.89082 A3 1.90917 -0.00007 -0.00009 -0.00159 -0.00168 1.90749 A4 1.91051 0.00016 -0.00003 0.00186 0.00183 1.91234 A5 1.92036 -0.00010 0.00009 -0.00055 -0.00045 1.91991 A6 1.95546 -0.00005 -0.00003 -0.00037 -0.00040 1.95506 A7 1.89204 0.00000 0.00001 -0.00120 -0.00119 1.89085 A8 1.91052 0.00017 -0.00003 0.00182 0.00179 1.91232 A9 1.95563 -0.00009 -0.00003 -0.00058 -0.00061 1.95501 A10 1.87430 0.00007 0.00005 0.00195 0.00200 1.87630 A11 1.90901 -0.00004 -0.00009 -0.00133 -0.00142 1.90759 A12 1.92034 -0.00009 0.00009 -0.00057 -0.00048 1.91987 A13 2.01259 0.00005 -0.00020 0.00132 0.00113 2.01372 A14 2.18221 -0.00023 0.00026 -0.00285 -0.00260 2.17961 A15 2.08838 0.00018 -0.00006 0.00153 0.00147 2.08985 A16 2.01262 0.00004 -0.00019 0.00129 0.00110 2.01372 A17 2.18215 -0.00022 0.00025 -0.00278 -0.00253 2.17962 A18 2.08841 0.00017 -0.00006 0.00149 0.00143 2.08984 A19 2.12690 0.00000 0.00002 -0.00031 -0.00029 2.12661 A20 2.12606 0.00003 0.00003 -0.00043 -0.00040 2.12566 A21 2.03022 -0.00003 -0.00005 0.00074 0.00069 2.03091 A22 2.12693 0.00000 0.00002 -0.00034 -0.00032 2.12661 A23 2.12605 0.00003 0.00003 -0.00041 -0.00038 2.12567 A24 2.03020 -0.00003 -0.00005 0.00075 0.00070 2.03091 D1 -0.94023 -0.00021 -0.00050 -0.00519 -0.00569 -0.94592 D2 1.09922 -0.00004 -0.00045 -0.00253 -0.00298 1.09624 D3 -3.04861 -0.00010 -0.00038 -0.00236 -0.00274 -3.05135 D4 1.09921 -0.00004 -0.00045 -0.00250 -0.00295 1.09626 D5 3.13865 0.00013 -0.00040 0.00016 -0.00024 3.13842 D6 -1.00917 0.00007 -0.00032 0.00032 0.00000 -1.00917 D7 -3.04872 -0.00009 -0.00037 -0.00214 -0.00251 -3.05124 D8 -1.00928 0.00008 -0.00032 0.00052 0.00020 -1.00908 D9 1.12608 0.00002 -0.00024 0.00069 0.00044 1.12652 D10 -1.11942 0.00003 0.00255 0.00504 0.00758 -1.11184 D11 2.02139 0.00004 0.00278 0.00772 0.01050 2.03190 D12 3.10877 0.00004 0.00248 0.00391 0.00639 3.11516 D13 -0.03360 0.00005 0.00271 0.00659 0.00930 -0.02430 D14 0.97914 -0.00006 0.00247 0.00217 0.00464 0.98378 D15 -2.16323 -0.00005 0.00271 0.00485 0.00756 -2.15567 D16 0.97825 -0.00004 0.00246 0.00440 0.00686 0.98511 D17 -2.16348 -0.00005 0.00260 0.00493 0.00753 -2.15594 D18 -1.12028 0.00005 0.00253 0.00717 0.00970 -1.11058 D19 2.02118 0.00003 0.00268 0.00770 0.01038 2.03155 D20 3.10801 0.00005 0.00247 0.00592 0.00839 3.11640 D21 -0.03372 0.00003 0.00261 0.00646 0.00907 -0.02465 D22 0.00471 0.00004 -0.00051 -0.00001 -0.00052 0.00419 D23 -3.13962 0.00002 -0.00040 -0.00119 -0.00159 -3.14121 D24 -3.13769 0.00004 -0.00026 0.00278 0.00252 -3.13517 D25 0.00116 0.00003 -0.00015 0.00160 0.00145 0.00261 D26 0.00464 0.00003 -0.00051 0.00049 -0.00003 0.00461 D27 -3.14034 0.00005 -0.00034 0.00092 0.00058 -3.13976 D28 -3.13709 0.00002 -0.00036 0.00104 0.00068 -3.13642 D29 0.00111 0.00004 -0.00019 0.00147 0.00128 0.00240 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.027906 0.001800 NO RMS Displacement 0.007095 0.001200 NO Predicted change in Energy=-4.656362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076660 -0.060540 0.227072 2 1 0 -0.137571 -0.169630 1.306636 3 1 0 0.962313 0.126482 -0.023983 4 6 0 -0.537137 -1.390194 -0.424325 5 1 0 0.054278 -2.199491 -0.004353 6 1 0 -1.575164 -1.578818 -0.170609 7 6 0 -0.929835 1.105892 -0.204820 8 1 0 -1.985130 0.999534 -0.019071 9 6 0 -0.367049 -1.374239 -1.922934 10 1 0 0.630718 -1.169090 -2.271984 11 6 0 -0.474705 2.200453 -0.774873 12 1 0 0.570686 2.339687 -0.981216 13 1 0 -1.128032 3.001788 -1.062375 14 6 0 -1.331240 -1.587826 -2.791773 15 1 0 -2.339728 -1.790886 -2.481091 16 1 0 -1.153793 -1.566244 -3.849922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086770 0.000000 3 H 1.085113 1.751563 0.000000 4 C 1.550593 2.155379 2.170007 0.000000 5 H 2.155416 2.424012 2.497011 1.086789 0.000000 6 H 2.169985 2.496946 3.060774 1.085104 1.751559 7 C 1.508310 2.130525 2.138263 2.536304 3.454595 8 H 2.196953 2.556936 3.074031 2.823423 3.793833 9 C 2.536268 3.454542 2.761409 1.508314 2.130613 10 H 2.823924 3.794168 2.615716 2.196956 2.556592 11 C 2.504880 3.172323 2.632530 3.608259 4.498115 12 H 2.764074 3.468800 2.442938 3.930575 4.671732 13 H 3.485097 4.080578 3.703402 4.477250 5.437883 14 C 3.608323 4.498119 3.982449 2.504888 3.172303 15 H 3.930613 4.671706 4.540611 2.764086 3.468783 16 H 4.477638 5.438136 4.688394 3.485106 4.080299 6 7 8 9 10 6 H 0.000000 7 C 2.761393 0.000000 8 H 2.615136 1.076784 0.000000 9 C 2.138232 3.069152 3.446401 0.000000 10 H 3.074015 3.447323 4.076912 1.076783 0.000000 11 C 3.982341 1.315359 2.072396 3.756069 3.849302 12 H 4.540533 2.092034 3.042027 3.944544 3.739145 13 H 4.687977 2.090240 2.414978 4.524297 4.685358 14 C 2.632504 3.756270 3.848361 1.315357 2.072390 15 H 2.442920 3.944684 3.738145 2.092031 3.042023 16 H 3.703384 4.525178 4.685057 2.090243 2.414974 11 12 13 14 15 11 C 0.000000 12 H 1.074619 0.000000 13 H 1.073140 1.824995 0.000000 14 C 4.376368 4.724489 4.908835 0.000000 15 H 4.724434 5.270841 5.143023 1.074618 0.000000 16 H 4.909694 5.143889 5.351448 1.073141 1.824994 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 0.760228 1.074941 0.152344 2 1 0 1.187795 1.993271 -0.241262 3 1 0 0.915658 1.076606 1.226266 4 6 0 -0.760128 1.074927 -0.152382 5 1 0 -1.187732 1.993301 0.241135 6 1 0 -0.915533 1.076510 -1.226299 7 6 0 1.461372 -0.107348 -0.468613 8 1 0 1.341866 -0.207378 -1.534060 9 6 0 -1.461187 -0.107414 0.468582 10 1 0 -1.342707 -0.206722 1.534210 11 6 0 2.179650 -0.988554 0.192993 12 1 0 2.316382 -0.924638 1.256960 13 1 0 2.658296 -1.812679 -0.300309 14 6 0 -2.179665 -0.988500 -0.192962 15 1 0 -2.316335 -0.924658 -1.256940 16 1 0 -2.659315 -1.811926 0.300532 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7300265 2.1939829 1.7882007 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 218.8154718595 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) = -231.691663839 A.U. after 13 cycles Convg = 0.2063D-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 -0.000258030 0.000045881 0.000162939 2 1 0.000103627 0.000073636 0.000154840 3 1 -0.000152358 -0.000022829 0.000059069 4 6 0.000258589 -0.000007900 -0.000116387 5 1 -0.000035886 -0.000179328 0.000017072 6 1 0.000153699 0.000007493 -0.000028807 7 6 0.000278403 -0.000369132 -0.000087190 8 1 0.000015986 -0.000013730 0.000088239 9 6 -0.000126954 0.000024490 0.000407800 10 1 0.000020448 -0.000011217 0.000048089 11 6 -0.000052340 0.000276054 -0.000117785 12 1 -0.000065778 0.000084293 0.000000752 13 1 0.000054366 0.000188050 -0.000054258 14 6 -0.000083363 -0.000078210 -0.000288925 15 1 0.000023315 0.000005627 -0.000099724 16 1 -0.000133723 -0.000023179 -0.000145723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407800 RMS 0.000144987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000510559 RMS 0.000142950 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 Trust test= 1.12D-01 RLast= 3.11D-02 DXMaxT set to 3.84D-01 Eigenvalues --- 0.00080 0.00237 0.00370 0.01264 0.01421 Eigenvalues --- 0.02674 0.02682 0.02699 0.03126 0.04010 Eigenvalues --- 0.04219 0.04884 0.05343 0.09086 0.09177 Eigenvalues --- 0.12701 0.12963 0.13991 0.15970 0.16000 Eigenvalues --- 0.16000 0.16001 0.16165 0.18396 0.21965 Eigenvalues --- 0.21999 0.23508 0.27564 0.28519 0.31473 Eigenvalues --- 0.36533 0.36887 0.37174 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37239 0.37720 Eigenvalues --- 0.53930 0.675991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.11334574D-06. Quartic linear search produced a step of -0.47017. Iteration 1 RMS(Cart)= 0.01883446 RMS(Int)= 0.00013485 Iteration 2 RMS(Cart)= 0.00019368 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05370 0.00014 0.00001 0.00082 0.00083 2.05452 R2 2.05057 -0.00016 -0.00033 0.00025 -0.00008 2.05049 R3 2.93020 0.00029 0.00105 -0.00066 0.00039 2.93059 R4 2.85029 0.00005 0.00033 -0.00132 -0.00099 2.84930 R5 2.05373 0.00012 0.00000 0.00079 0.00078 2.05451 R6 2.05055 -0.00016 -0.00032 0.00027 -0.00005 2.05050 R7 2.85030 0.00004 0.00034 -0.00134 -0.00100 2.84930 R8 2.03483 0.00000 0.00007 0.00011 0.00017 2.03500 R9 2.48567 0.00051 0.00053 -0.00028 0.00025 2.48592 R10 2.03483 0.00000 0.00006 0.00011 0.00017 2.03500 R11 2.48566 0.00051 0.00053 -0.00028 0.00025 2.48592 R12 2.03074 -0.00005 -0.00004 -0.00003 -0.00008 2.03066 R13 2.02794 0.00012 0.00004 0.00057 0.00061 2.02855 R14 2.03073 -0.00005 -0.00004 -0.00003 -0.00007 2.03066 R15 2.02794 0.00012 0.00004 0.00057 0.00061 2.02855 A1 1.87632 -0.00004 -0.00096 0.00104 0.00009 1.87641 A2 1.89082 0.00007 0.00058 0.00049 0.00108 1.89190 A3 1.90749 -0.00004 0.00079 -0.00149 -0.00070 1.90679 A4 1.91234 -0.00004 -0.00086 0.00141 0.00055 1.91289 A5 1.91991 -0.00006 0.00021 -0.00141 -0.00120 1.91871 A6 1.95506 0.00010 0.00019 0.00002 0.00021 1.95527 A7 1.89085 0.00006 0.00056 0.00052 0.00108 1.89193 A8 1.91232 -0.00005 -0.00084 0.00140 0.00056 1.91287 A9 1.95501 0.00013 0.00029 -0.00009 0.00020 1.95521 A10 1.87630 -0.00003 -0.00094 0.00104 0.00010 1.87640 A11 1.90759 -0.00006 0.00067 -0.00141 -0.00074 1.90685 A12 1.91987 -0.00006 0.00022 -0.00139 -0.00116 1.91871 A13 2.01372 -0.00024 -0.00053 -0.00135 -0.00189 2.01183 A14 2.17961 0.00038 0.00122 0.00118 0.00240 2.18201 A15 2.08985 -0.00014 -0.00069 0.00018 -0.00051 2.08934 A16 2.01372 -0.00024 -0.00052 -0.00137 -0.00188 2.01183 A17 2.17962 0.00038 0.00119 0.00120 0.00238 2.18201 A18 2.08984 -0.00014 -0.00067 0.00017 -0.00050 2.08934 A19 2.12661 0.00001 0.00014 0.00036 0.00050 2.12711 A20 2.12566 0.00015 0.00019 0.00111 0.00129 2.12696 A21 2.03091 -0.00017 -0.00032 -0.00146 -0.00179 2.02912 A22 2.12661 0.00001 0.00015 0.00034 0.00049 2.12710 A23 2.12567 0.00015 0.00018 0.00112 0.00130 2.12696 A24 2.03091 -0.00017 -0.00033 -0.00145 -0.00178 2.02912 D1 -0.94592 0.00005 0.00268 -0.01831 -0.01563 -0.96155 D2 1.09624 0.00002 0.00140 -0.01600 -0.01460 1.08164 D3 -3.05135 -0.00001 0.00129 -0.01684 -0.01555 -3.06690 D4 1.09626 0.00002 0.00139 -0.01600 -0.01461 1.08164 D5 3.13842 -0.00001 0.00011 -0.01369 -0.01358 3.12484 D6 -1.00917 -0.00003 0.00000 -0.01453 -0.01453 -1.02371 D7 -3.05124 -0.00002 0.00118 -0.01679 -0.01561 -3.06684 D8 -1.00908 -0.00005 -0.00009 -0.01448 -0.01457 -1.02365 D9 1.12652 -0.00007 -0.00021 -0.01532 -0.01553 1.11099 D10 -1.11184 -0.00005 -0.00357 -0.01187 -0.01543 -1.12727 D11 2.03190 -0.00012 -0.00494 -0.01635 -0.02129 2.01061 D12 3.11516 0.00005 -0.00300 -0.01141 -0.01441 3.10074 D13 -0.02430 -0.00002 -0.00437 -0.01590 -0.02027 -0.04457 D14 0.98378 0.00008 -0.00218 -0.01224 -0.01442 0.96936 D15 -2.15567 0.00001 -0.00355 -0.01672 -0.02027 -2.17595 D16 0.98511 0.00005 -0.00322 -0.01282 -0.01604 0.96907 D17 -2.15594 0.00003 -0.00354 -0.01627 -0.01981 -2.17575 D18 -1.11058 -0.00007 -0.00456 -0.01246 -0.01702 -1.12760 D19 2.03155 -0.00010 -0.00488 -0.01591 -0.02079 2.01077 D20 3.11640 0.00003 -0.00395 -0.01207 -0.01602 3.10038 D21 -0.02465 0.00001 -0.00426 -0.01552 -0.01979 -0.04444 D22 0.00419 0.00001 0.00024 0.00465 0.00489 0.00909 D23 -3.14121 0.00007 0.00075 0.00508 0.00582 -3.13538 D24 -3.13517 -0.00006 -0.00118 -0.00001 -0.00120 -3.13637 D25 0.00261 0.00000 -0.00068 0.00041 -0.00027 0.00234 D26 0.00461 0.00001 0.00001 0.00447 0.00448 0.00910 D27 -3.13976 0.00001 -0.00027 0.00467 0.00440 -3.13536 D28 -3.13642 -0.00001 -0.00032 0.00088 0.00056 -3.13586 D29 0.00240 -0.00002 -0.00060 0.00108 0.00048 0.00287 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.071896 0.001800 NO RMS Displacement 0.018779 0.001200 NO Predicted change in Energy=-5.039620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078312 -0.059251 0.225616 2 1 0 -0.147117 -0.164948 1.305484 3 1 0 0.962546 0.126067 -0.018615 4 6 0 -0.536845 -1.389432 -0.426571 5 1 0 0.060297 -2.198249 -0.012755 6 1 0 -1.572763 -1.583295 -0.168346 7 6 0 -0.925305 1.107889 -0.214617 8 1 0 -1.983424 0.996601 -0.048309 9 6 0 -0.375854 -1.369179 -1.925600 10 1 0 0.616230 -1.143404 -2.278382 11 6 0 -0.464083 2.210665 -0.763868 12 1 0 0.584172 2.356457 -0.949950 13 1 0 -1.114165 3.014247 -1.053655 14 6 0 -1.337682 -1.605365 -2.791405 15 1 0 -2.340944 -1.828931 -2.478030 16 1 0 -1.164803 -1.582997 -3.850621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087207 0.000000 3 H 1.085070 1.751936 0.000000 4 C 1.550801 2.156679 2.170562 0.000000 5 H 2.156698 2.432095 2.493298 1.087202 0.000000 6 H 2.170553 2.493261 3.061394 1.085076 1.751932 7 C 1.507786 2.129881 2.136907 2.536226 3.455823 8 H 2.195292 2.560072 3.072043 2.815817 3.792773 9 C 2.536173 3.455777 2.768333 1.507785 2.129920 10 H 2.815632 3.792647 2.614965 2.195294 2.560240 11 C 2.506076 3.166420 2.633671 3.616596 4.503074 12 H 2.767035 3.461104 2.446465 3.944907 4.679543 13 H 3.486534 4.075291 3.704810 4.485413 5.443616 14 C 3.616475 4.502970 3.997157 2.506073 3.166505 15 H 3.944740 4.679390 4.558924 2.767022 3.461205 16 H 4.485306 5.443524 4.704337 3.486533 4.075368 6 7 8 9 10 6 H 0.000000 7 C 2.768360 0.000000 8 H 2.615132 1.076875 0.000000 9 C 2.136909 3.060266 3.421318 0.000000 10 H 3.072043 3.421079 4.038694 1.076875 0.000000 11 C 3.997243 1.315491 2.072287 3.764664 3.835441 12 H 4.559048 2.092405 3.042156 3.969119 3.743633 13 H 4.704411 2.091376 2.416036 4.529881 4.666935 14 C 2.633664 3.764524 3.835594 1.315490 2.072286 15 H 2.446442 3.968878 3.743661 2.092398 3.042151 16 H 3.704804 4.529763 4.667123 2.091379 2.416041 11 12 13 14 15 11 C 0.000000 12 H 1.074579 0.000000 13 H 1.073465 1.824224 0.000000 14 C 4.408647 4.772893 4.940703 0.000000 15 H 4.772767 5.329991 5.195211 1.074579 0.000000 16 H 4.940741 5.195392 5.381471 1.073464 1.824225 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 -0.761218 1.073266 -0.147375 2 1 0 -1.188799 1.987934 0.255833 3 1 0 -0.924305 1.081849 -1.220084 4 6 0 0.761314 1.073297 0.147379 5 1 0 1.188878 1.987992 -0.255773 6 1 0 0.924383 1.081838 1.220098 7 6 0 -1.456510 -0.114295 0.468812 8 1 0 -1.317394 -0.228496 1.530538 9 6 0 1.456573 -0.114270 -0.468830 10 1 0 1.317194 -0.228631 -1.530506 11 6 0 -2.196277 -0.980830 -0.188744 12 1 0 -2.354427 -0.902872 -1.248759 13 1 0 -2.673644 -1.806930 0.303198 14 6 0 2.196179 -0.980932 0.188739 15 1 0 2.354192 -0.903079 1.248782 16 1 0 2.673551 -1.807020 -0.303216 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7743389 2.1777007 1.7797612 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 218.7140756579 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) = -231.691662847 A.U. after 13 cycles Convg = 0.2132D-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 0.000047711 -0.000162677 0.000052623 2 1 0.000128385 -0.000026637 -0.000160325 3 1 -0.000045285 -0.000175637 0.000085870 4 6 0.000020643 0.000037180 0.000166711 5 1 -0.000170431 0.000107486 0.000027012 6 1 0.000132376 0.000029634 0.000148989 7 6 -0.000481200 0.000110346 0.000264233 8 1 0.000002991 0.000079877 -0.000039780 9 6 0.000485843 -0.000095217 -0.000231163 10 1 -0.000038050 -0.000036952 -0.000076252 11 6 0.000069240 0.000285298 -0.000217743 12 1 0.000048122 -0.000015819 0.000053846 13 1 0.000016767 -0.000172545 -0.000002418 14 6 -0.000242273 0.000004132 -0.000271878 15 1 -0.000007336 -0.000063259 0.000052881 16 1 0.000032496 0.000094790 0.000147395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485843 RMS 0.000157802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000400150 RMS 0.000110644 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 14 13 Trust test=-1.97D-01 RLast= 7.81D-02 DXMaxT set to 1.92D-01 Eigenvalues --- 0.00164 0.00237 0.00368 0.01265 0.01474 Eigenvalues --- 0.02682 0.02688 0.02706 0.03361 0.04009 Eigenvalues --- 0.04294 0.05149 0.05339 0.08860 0.09092 Eigenvalues --- 0.12678 0.12703 0.14472 0.15856 0.16000 Eigenvalues --- 0.16000 0.16000 0.16272 0.19587 0.21962 Eigenvalues --- 0.21999 0.23165 0.28065 0.28521 0.29895 Eigenvalues --- 0.36300 0.36835 0.37199 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37936 Eigenvalues --- 0.53930 0.626341000.000001000.000001000.00000 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=-2.28753765D-06. Quartic linear search produced a step of -0.54322. Iteration 1 RMS(Cart)= 0.01174553 RMS(Int)= 0.00005454 Iteration 2 RMS(Cart)= 0.00008029 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05452 -0.00016 -0.00045 -0.00003 -0.00048 2.05404 R2 2.05049 -0.00009 0.00004 -0.00043 -0.00039 2.05010 R3 2.93059 -0.00011 -0.00021 0.00056 0.00034 2.93093 R4 2.84930 0.00040 0.00054 0.00059 0.00113 2.85043 R5 2.05451 -0.00016 -0.00042 -0.00006 -0.00048 2.05403 R6 2.05050 -0.00010 0.00003 -0.00042 -0.00039 2.05010 R7 2.84930 0.00040 0.00054 0.00059 0.00113 2.85043 R8 2.03500 -0.00002 -0.00009 0.00001 -0.00009 2.03491 R9 2.48592 0.00020 -0.00014 0.00068 0.00055 2.48647 R10 2.03500 -0.00002 -0.00009 0.00000 -0.00009 2.03491 R11 2.48592 0.00020 -0.00014 0.00069 0.00055 2.48647 R12 2.03066 0.00004 0.00004 -0.00004 0.00000 2.03066 R13 2.02855 -0.00014 -0.00033 -0.00002 -0.00035 2.02820 R14 2.03066 0.00004 0.00004 -0.00004 0.00000 2.03066 R15 2.02855 -0.00014 -0.00033 -0.00002 -0.00035 2.02820 A1 1.87641 -0.00004 -0.00005 -0.00076 -0.00081 1.87560 A2 1.89190 0.00000 -0.00058 0.00040 -0.00018 1.89171 A3 1.90679 0.00001 0.00038 0.00032 0.00070 1.90749 A4 1.91289 -0.00014 -0.00030 -0.00087 -0.00117 1.91172 A5 1.91871 0.00012 0.00065 0.00050 0.00115 1.91986 A6 1.95527 0.00005 -0.00011 0.00036 0.00025 1.95552 A7 1.89193 0.00000 -0.00058 0.00035 -0.00023 1.89169 A8 1.91287 -0.00014 -0.00030 -0.00084 -0.00114 1.91174 A9 1.95521 0.00006 -0.00011 0.00048 0.00037 1.95558 A10 1.87640 -0.00004 -0.00005 -0.00074 -0.00080 1.87560 A11 1.90685 0.00000 0.00040 0.00018 0.00058 1.90742 A12 1.91871 0.00012 0.00063 0.00053 0.00116 1.91986 A13 2.01183 0.00016 0.00103 -0.00022 0.00080 2.01263 A14 2.18201 -0.00015 -0.00130 0.00072 -0.00058 2.18143 A15 2.08934 -0.00001 0.00028 -0.00050 -0.00022 2.08912 A16 2.01183 0.00016 0.00102 -0.00022 0.00081 2.01264 A17 2.18201 -0.00015 -0.00130 0.00070 -0.00059 2.18142 A18 2.08934 -0.00001 0.00027 -0.00049 -0.00021 2.08913 A19 2.12711 -0.00001 -0.00027 0.00001 -0.00026 2.12684 A20 2.12696 -0.00007 -0.00070 0.00018 -0.00053 2.12643 A21 2.02912 0.00008 0.00097 -0.00018 0.00079 2.02991 A22 2.12710 -0.00001 -0.00026 0.00002 -0.00025 2.12685 A23 2.12696 -0.00007 -0.00070 0.00017 -0.00053 2.12643 A24 2.02912 0.00008 0.00097 -0.00019 0.00078 2.02991 D1 -0.96155 0.00013 0.00849 0.00296 0.01145 -0.95010 D2 1.08164 0.00000 0.00793 0.00181 0.00974 1.09138 D3 -3.06690 0.00009 0.00845 0.00221 0.01066 -3.05624 D4 1.08164 0.00000 0.00794 0.00180 0.00973 1.09138 D5 3.12484 -0.00013 0.00738 0.00064 0.00802 3.13286 D6 -1.02371 -0.00004 0.00789 0.00104 0.00894 -1.01477 D7 -3.06684 0.00009 0.00848 0.00206 0.01054 -3.05631 D8 -1.02365 -0.00004 0.00792 0.00091 0.00882 -1.01483 D9 1.11099 0.00005 0.00844 0.00131 0.00975 1.12074 D10 -1.12727 -0.00002 0.00838 0.00156 0.00994 -1.11733 D11 2.01061 0.00004 0.01156 0.00084 0.01240 2.02301 D12 3.10074 -0.00004 0.00783 0.00200 0.00983 3.11057 D13 -0.04457 0.00002 0.01101 0.00128 0.01229 -0.03228 D14 0.96936 0.00002 0.00783 0.00251 0.01035 0.97971 D15 -2.17595 0.00008 0.01101 0.00179 0.01280 -2.16314 D16 0.96907 0.00002 0.00871 0.00113 0.00985 0.97892 D17 -2.17575 0.00007 0.01076 0.00183 0.01259 -2.16316 D18 -1.12760 -0.00001 0.00925 0.00027 0.00952 -1.11808 D19 2.01077 0.00004 0.01129 0.00097 0.01226 2.02303 D20 3.10038 -0.00003 0.00870 0.00076 0.00946 3.10985 D21 -0.04444 0.00002 0.01075 0.00146 0.01221 -0.03223 D22 0.00909 -0.00007 -0.00266 -0.00064 -0.00330 0.00579 D23 -3.13538 -0.00009 -0.00316 -0.00006 -0.00322 -3.13861 D24 -3.13637 -0.00001 0.00065 -0.00139 -0.00074 -3.13711 D25 0.00234 -0.00003 0.00015 -0.00081 -0.00066 0.00168 D26 0.00910 -0.00008 -0.00243 -0.00101 -0.00344 0.00566 D27 -3.13536 -0.00010 -0.00239 -0.00165 -0.00404 -3.13940 D28 -3.13586 -0.00003 -0.00030 -0.00028 -0.00058 -3.13644 D29 0.00287 -0.00005 -0.00026 -0.00093 -0.00118 0.00169 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.042516 0.001800 NO RMS Displacement 0.011770 0.001200 NO Predicted change in Energy=-3.487513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077220 -0.060028 0.226694 2 1 0 -0.140107 -0.167582 1.306483 3 1 0 0.962345 0.125386 -0.022025 4 6 0 -0.537100 -1.390167 -0.425064 5 1 0 0.055619 -2.199707 -0.006991 6 1 0 -1.574086 -1.580059 -0.169058 7 6 0 -0.927831 1.107249 -0.208209 8 1 0 -1.984067 0.999550 -0.028413 9 6 0 -0.370528 -1.373415 -1.924128 10 1 0 0.625250 -1.160628 -2.274425 11 6 0 -0.470972 2.205531 -0.770648 12 1 0 0.575372 2.347859 -0.969714 13 1 0 -1.123288 3.007820 -1.058299 14 6 0 -1.333567 -1.595532 -2.792749 15 1 0 -2.340326 -1.806433 -2.481820 16 1 0 -1.157542 -1.572966 -3.851255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086953 0.000000 3 H 1.084866 1.751046 0.000000 4 C 1.550983 2.156518 2.169717 0.000000 5 H 2.156498 2.427562 2.495683 1.086948 0.000000 6 H 2.169729 2.495718 3.060007 1.084868 1.751048 7 C 1.508382 2.130726 2.138103 2.537082 3.455955 8 H 2.196327 2.558190 3.073361 2.821665 3.794210 9 C 2.537135 3.456006 2.764227 1.508384 2.130675 10 H 2.821415 3.794049 2.615486 2.196334 2.558402 11 C 2.506489 3.171058 2.634737 3.612872 4.501844 12 H 2.766801 3.467049 2.446886 3.937902 4.677322 13 H 3.486711 4.079462 3.705692 4.481840 5.441820 14 C 3.612924 4.501899 3.988694 2.506486 3.171012 15 H 3.937973 4.677396 4.548643 2.766795 3.466987 16 H 4.481712 5.441740 4.694818 3.486710 4.079574 6 7 8 9 10 6 H 0.000000 7 C 2.764200 0.000000 8 H 2.615770 1.076829 0.000000 9 C 2.138113 3.067354 3.439217 0.000000 10 H 3.073364 3.438688 4.064416 1.076828 0.000000 11 C 3.988667 1.315782 2.072380 3.761577 3.846307 12 H 4.548600 2.092516 3.042156 3.956452 3.743560 13 H 4.694955 2.091178 2.415523 4.528966 4.681059 14 C 2.634738 3.761581 3.846967 1.315782 2.072382 15 H 2.446883 3.956512 3.744285 2.092518 3.042157 16 H 3.705689 4.528587 4.681357 2.091178 2.415525 11 12 13 14 15 11 C 0.000000 12 H 1.074579 0.000000 13 H 1.073279 1.824511 0.000000 14 C 4.391018 4.745296 4.923757 0.000000 15 H 4.745361 5.295838 5.165716 1.074579 0.000000 16 H 4.923267 5.165185 5.365200 1.073279 1.824510 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 -0.760728 1.074513 -0.150642 2 1 0 -1.188684 1.991776 0.245525 3 1 0 -0.917978 1.078948 -1.224041 4 6 0 0.760720 1.074506 0.150596 5 1 0 1.188671 1.991738 -0.245635 6 1 0 0.917984 1.079004 1.223995 7 6 0 -1.460380 -0.109776 0.468360 8 1 0 -1.334721 -0.214153 1.532726 9 6 0 1.460441 -0.109763 -0.468370 10 1 0 1.334197 -0.214596 -1.532621 11 6 0 -2.187116 -0.986131 -0.191290 12 1 0 -2.332167 -0.917658 -1.253830 13 1 0 -2.665790 -1.810459 0.301947 14 6 0 2.187201 -0.986067 0.191322 15 1 0 2.332322 -0.917492 1.253847 16 1 0 2.665336 -1.810793 -0.301773 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7445078 2.1856883 1.7832832 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 218.7179443682 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) = -231.691666877 A.U. after 10 cycles Convg = 0.4544D-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 -0.000056799 -0.000055451 -0.000073346 2 1 -0.000005110 0.000000630 -0.000000714 3 1 0.000043686 0.000053993 -0.000007083 4 6 0.000044403 0.000057378 0.000001742 5 1 0.000002478 -0.000003730 0.000008366 6 1 -0.000053081 -0.000034080 -0.000027011 7 6 0.000070006 0.000121376 -0.000023514 8 1 -0.000000451 -0.000017637 -0.000017707 9 6 -0.000124417 0.000014548 -0.000073492 10 1 0.000003852 -0.000005410 0.000008603 11 6 -0.000035610 -0.000162629 0.000084732 12 1 0.000003599 0.000001424 -0.000014658 13 1 0.000000969 0.000000928 -0.000003936 14 6 0.000109566 0.000060492 0.000142868 15 1 -0.000006016 -0.000007829 -0.000003821 16 1 0.000002924 -0.000024002 -0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162629 RMS 0.000054119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000173882 RMS 0.000038188 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 14 13 15 Trust test= 8.71D-01 RLast= 2.94D-02 DXMaxT set to 1.92D-01 Eigenvalues --- 0.00164 0.00237 0.00354 0.01286 0.01486 Eigenvalues --- 0.02682 0.02706 0.02737 0.03384 0.04008 Eigenvalues --- 0.04116 0.04936 0.05341 0.09091 0.09135 Eigenvalues --- 0.12705 0.13180 0.14312 0.15822 0.16000 Eigenvalues --- 0.16000 0.16000 0.16372 0.19428 0.21958 Eigenvalues --- 0.21999 0.23354 0.27905 0.28520 0.32823 Eigenvalues --- 0.36108 0.36844 0.37189 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37238 0.37967 Eigenvalues --- 0.53930 0.689781000.000001000.000001000.00000 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=-2.34421002D-07. Quartic linear search produced a step of -0.10442. Iteration 1 RMS(Cart)= 0.00057984 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05404 0.00000 -0.00004 0.00004 0.00000 2.05404 R2 2.05010 0.00005 0.00005 0.00011 0.00016 2.05026 R3 2.93093 -0.00007 -0.00008 -0.00018 -0.00026 2.93067 R4 2.85043 -0.00007 -0.00001 -0.00014 -0.00016 2.85027 R5 2.05403 0.00001 -0.00003 0.00005 0.00002 2.05405 R6 2.05010 0.00005 0.00005 0.00011 0.00015 2.05026 R7 2.85043 -0.00007 -0.00001 -0.00015 -0.00016 2.85027 R8 2.03491 0.00000 -0.00001 0.00000 0.00000 2.03491 R9 2.48647 -0.00017 -0.00008 -0.00016 -0.00025 2.48622 R10 2.03491 0.00000 -0.00001 0.00001 0.00000 2.03491 R11 2.48647 -0.00017 -0.00008 -0.00016 -0.00025 2.48622 R12 2.03066 0.00001 0.00001 0.00001 0.00002 2.03068 R13 2.02820 0.00000 -0.00003 0.00004 0.00001 2.02821 R14 2.03066 0.00001 0.00001 0.00001 0.00002 2.03068 R15 2.02820 0.00000 -0.00003 0.00004 0.00001 2.02821 A1 1.87560 0.00000 0.00008 -0.00017 -0.00009 1.87550 A2 1.89171 0.00000 -0.00009 0.00014 0.00004 1.89176 A3 1.90749 0.00001 0.00000 0.00009 0.00009 1.90759 A4 1.91172 0.00004 0.00006 0.00022 0.00028 1.91200 A5 1.91986 -0.00003 0.00001 -0.00032 -0.00031 1.91954 A6 1.95552 -0.00001 -0.00005 0.00004 -0.00001 1.95551 A7 1.89169 0.00000 -0.00009 0.00017 0.00008 1.89177 A8 1.91174 0.00005 0.00006 0.00020 0.00026 1.91200 A9 1.95558 -0.00004 -0.00006 -0.00004 -0.00010 1.95548 A10 1.87560 -0.00001 0.00007 -0.00018 -0.00010 1.87550 A11 1.90742 0.00002 0.00002 0.00018 0.00019 1.90762 A12 1.91986 -0.00003 0.00000 -0.00033 -0.00033 1.91953 A13 2.01263 0.00001 0.00011 -0.00008 0.00004 2.01267 A14 2.18143 -0.00004 -0.00019 0.00002 -0.00017 2.18126 A15 2.08912 0.00003 0.00008 0.00006 0.00013 2.08926 A16 2.01264 0.00001 0.00011 -0.00008 0.00003 2.01267 A17 2.18142 -0.00004 -0.00019 0.00003 -0.00016 2.18126 A18 2.08913 0.00003 0.00007 0.00005 0.00013 2.08926 A19 2.12684 0.00001 -0.00002 0.00008 0.00006 2.12690 A20 2.12643 0.00000 -0.00008 0.00014 0.00006 2.12649 A21 2.02991 -0.00001 0.00010 -0.00023 -0.00012 2.02978 A22 2.12685 0.00001 -0.00002 0.00008 0.00006 2.12690 A23 2.12643 0.00000 -0.00008 0.00014 0.00007 2.12649 A24 2.02991 -0.00001 0.00010 -0.00023 -0.00012 2.02978 D1 -0.95010 -0.00001 0.00044 -0.00081 -0.00038 -0.95048 D2 1.09138 0.00001 0.00051 -0.00082 -0.00031 1.09107 D3 -3.05624 -0.00002 0.00051 -0.00112 -0.00061 -3.05685 D4 1.09138 0.00001 0.00051 -0.00082 -0.00031 1.09107 D5 3.13286 0.00003 0.00058 -0.00082 -0.00024 3.13262 D6 -1.01477 0.00000 0.00058 -0.00112 -0.00054 -1.01531 D7 -3.05631 -0.00001 0.00053 -0.00104 -0.00051 -3.05682 D8 -1.01483 0.00001 0.00060 -0.00105 -0.00045 -1.01527 D9 1.12074 -0.00002 0.00060 -0.00135 -0.00075 1.11999 D10 -1.11733 -0.00001 0.00057 -0.00122 -0.00065 -1.11797 D11 2.02301 0.00000 0.00093 -0.00093 0.00000 2.02301 D12 3.11057 0.00001 0.00048 -0.00089 -0.00041 3.11017 D13 -0.03228 0.00002 0.00083 -0.00059 0.00024 -0.03204 D14 0.97971 -0.00002 0.00043 -0.00096 -0.00054 0.97917 D15 -2.16314 0.00000 0.00078 -0.00067 0.00011 -2.16304 D16 0.97892 0.00000 0.00065 -0.00002 0.00063 0.97955 D17 -2.16316 -0.00001 0.00075 -0.00069 0.00006 -2.16310 D18 -1.11808 0.00000 0.00078 -0.00032 0.00046 -1.11762 D19 2.02303 0.00000 0.00089 -0.00100 -0.00011 2.02292 D20 3.10985 0.00002 0.00068 -0.00002 0.00067 3.11051 D21 -0.03223 0.00001 0.00079 -0.00069 0.00010 -0.03213 D22 0.00579 0.00000 -0.00017 0.00010 -0.00006 0.00573 D23 -3.13861 -0.00001 -0.00027 -0.00010 -0.00037 -3.13898 D24 -3.13711 0.00002 0.00020 0.00040 0.00061 -3.13650 D25 0.00168 0.00000 0.00010 0.00020 0.00030 0.00197 D26 0.00566 0.00000 -0.00011 0.00025 0.00015 0.00580 D27 -3.13940 0.00003 -0.00004 0.00090 0.00086 -3.13854 D28 -3.13644 -0.00001 0.00000 -0.00045 -0.00045 -3.13688 D29 0.00169 0.00002 0.00007 0.00020 0.00027 0.00196 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002057 0.001800 NO RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-1.590533D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077379 -0.060076 0.226817 2 1 0 -0.140533 -0.167657 1.306587 3 1 0 0.962277 0.125823 -0.021521 4 6 0 -0.536832 -1.390129 -0.425087 5 1 0 0.056121 -2.199618 -0.007226 6 1 0 -1.573837 -1.580610 -0.169253 7 6 0 -0.927895 1.107051 -0.208389 8 1 0 -1.984252 0.999057 -0.029502 9 6 0 -0.370594 -1.372816 -1.924097 10 1 0 0.625140 -1.160098 -2.274554 11 6 0 -0.470781 2.205151 -0.770674 12 1 0 0.575655 2.347469 -0.969324 13 1 0 -1.122915 3.007368 -1.058964 14 6 0 -1.333776 -1.594990 -2.792347 15 1 0 -2.340402 -1.806221 -2.481172 16 1 0 -1.158045 -1.572826 -3.850915 --------------------------------------------------------------------- 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 1.550844 2.156429 2.169863 0.000000 5 H 2.156442 2.427683 2.495796 1.086956 0.000000 6 H 2.169857 2.495777 3.060329 1.084948 1.751053 7 C 1.508299 2.130722 2.137868 2.536888 3.455838 8 H 2.196276 2.558448 3.073213 2.821298 3.794093 9 C 2.536866 3.455815 2.764463 1.508299 2.130747 10 H 2.821425 3.794176 2.615992 2.196275 2.558352 11 C 2.506193 3.170851 2.634102 3.612455 4.501386 12 H 2.766492 3.466779 2.446123 3.937443 4.676703 13 H 3.486486 4.079423 3.705080 4.481436 5.441414 14 C 3.612457 4.501374 3.988801 2.506194 3.170850 15 H 3.937448 4.676691 4.548666 2.766492 3.466769 16 H 4.481534 5.441476 4.695257 3.486486 4.079340 6 7 8 9 10 6 H 0.000000 7 C 2.764470 0.000000 8 H 2.615846 1.076826 0.000000 9 C 2.137860 3.066591 3.437901 0.000000 10 H 3.073210 3.438157 4.063390 1.076826 0.000000 11 C 3.988787 1.315652 2.072340 3.760621 3.845465 12 H 4.548651 2.092443 3.042138 3.955692 3.742873 13 H 4.695152 2.091103 2.415576 4.527742 4.679864 14 C 2.634095 3.760666 3.845194 1.315652 2.072340 15 H 2.446117 3.955740 3.742608 2.092443 3.042138 16 H 3.705075 4.527992 4.679787 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 4.390102 4.744715 4.922477 0.000000 15 H 4.744722 5.295490 5.164842 1.074590 0.000000 16 H 4.922736 5.165074 5.364177 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 0.760721 1.074571 0.150310 2 1 0 1.188614 1.991710 -0.246214 3 1 0 0.918696 1.079170 1.223687 4 6 0 -0.760706 1.074570 -0.150320 5 1 0 -1.188610 1.991717 0.246179 6 1 0 -0.918673 1.079147 -1.223697 7 6 0 1.459994 -0.109936 -0.468501 8 1 0 1.333509 -0.215012 -1.532699 9 6 0 -1.459941 -0.109958 0.468493 10 1 0 -1.333738 -0.214831 1.532743 11 6 0 2.186704 -0.985986 0.191323 12 1 0 2.332070 -0.917072 1.253803 13 1 0 2.664938 -1.810802 -0.301538 14 6 0 -2.186691 -0.985986 -0.191316 15 1 0 -2.332065 -0.917076 -1.253796 16 1 0 -2.665223 -1.810593 0.301606 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446449 2.1865323 1.7838529 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 218.7366715197 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) = -231.691667013 A.U. after 14 cycles Convg = 0.1839D-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 0.000014894 -0.000009695 -0.000003519 2 1 -0.000008175 0.000004217 0.000003719 3 1 -0.000002367 -0.000001742 -0.000002053 4 6 -0.000019535 0.000027435 0.000009746 5 1 0.000008072 0.000000417 -0.000012041 6 1 0.000000433 0.000003405 0.000000518 7 6 -0.000011036 -0.000010029 -0.000001155 8 1 0.000000170 0.000002558 0.000005063 9 6 0.000021659 -0.000032599 0.000002520 10 1 -0.000002055 0.000010688 -0.000000466 11 6 0.000006229 0.000003417 -0.000009635 12 1 0.000000911 0.000000386 0.000004388 13 1 -0.000001441 -0.000000056 0.000003778 14 6 -0.000006436 -0.000016266 -0.000002589 15 1 -0.000001204 0.000006280 0.000001390 16 1 -0.000000122 0.000011585 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032599 RMS 0.000009654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014421 RMS 0.000004618 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 14 13 15 16 Trust test= 8.57D-01 RLast= 2.57D-03 DXMaxT set to 1.92D-01 Eigenvalues --- 0.00161 0.00238 0.00354 0.01406 0.01483 Eigenvalues --- 0.02682 0.02706 0.02939 0.03401 0.04014 Eigenvalues --- 0.04419 0.05150 0.05340 0.08639 0.09096 Eigenvalues --- 0.12704 0.13337 0.14414 0.15796 0.16000 Eigenvalues --- 0.16000 0.16000 0.16313 0.19494 0.21999 Eigenvalues --- 0.22022 0.23453 0.27542 0.28520 0.32130 Eigenvalues --- 0.35972 0.36821 0.37188 0.37225 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37251 0.37938 Eigenvalues --- 0.53930 0.681391000.000001000.000001000.00000 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=-2.27346023D-08. Quartic linear search produced a step of -0.12518. Iteration 1 RMS(Cart)= 0.00015119 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05404 0.00000 0.00000 0.00001 0.00001 2.05406 R2 2.05026 0.00000 -0.00002 0.00002 0.00000 2.05026 R3 2.93067 -0.00001 0.00003 -0.00009 -0.00005 2.93062 R4 2.85027 0.00000 0.00002 -0.00003 -0.00001 2.85026 R5 2.05405 0.00000 0.00000 0.00001 0.00000 2.05405 R6 2.05026 0.00000 -0.00002 0.00003 0.00001 2.05026 R7 2.85027 0.00000 0.00002 -0.00003 -0.00001 2.85026 R8 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R9 2.48622 0.00001 0.00003 -0.00004 -0.00001 2.48621 R10 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R11 2.48622 0.00001 0.00003 -0.00004 -0.00001 2.48621 R12 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R13 2.02821 0.00000 0.00000 0.00000 0.00000 2.02822 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02822 A1 1.87550 0.00000 0.00001 0.00003 0.00005 1.87555 A2 1.89176 0.00000 -0.00001 0.00002 0.00001 1.89177 A3 1.90759 -0.00001 -0.00001 -0.00006 -0.00007 1.90752 A4 1.91200 0.00000 -0.00004 0.00007 0.00003 1.91204 A5 1.91954 0.00000 0.00004 -0.00006 -0.00002 1.91952 A6 1.95551 0.00000 0.00000 0.00000 0.00000 1.95550 A7 1.89177 0.00000 -0.00001 0.00000 -0.00001 1.89176 A8 1.91200 0.00000 -0.00003 0.00007 0.00004 1.91204 A9 1.95548 0.00001 0.00001 0.00002 0.00004 1.95552 A10 1.87550 0.00001 0.00001 0.00004 0.00005 1.87555 A11 1.90762 -0.00001 -0.00002 -0.00009 -0.00012 1.90750 A12 1.91953 0.00000 0.00004 -0.00004 0.00000 1.91953 A13 2.01267 0.00000 0.00000 0.00002 0.00001 2.01268 A14 2.18126 -0.00001 0.00002 -0.00006 -0.00004 2.18122 A15 2.08926 0.00000 -0.00002 0.00004 0.00002 2.08928 A16 2.01267 0.00000 0.00000 0.00002 0.00001 2.01268 A17 2.18126 -0.00001 0.00002 -0.00006 -0.00004 2.18122 A18 2.08926 0.00000 -0.00002 0.00004 0.00003 2.08928 A19 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A20 2.12649 0.00000 -0.00001 0.00000 -0.00001 2.12649 A21 2.02978 0.00000 0.00002 -0.00001 0.00001 2.02979 A22 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A23 2.12649 0.00000 -0.00001 0.00000 -0.00001 2.12649 A24 2.02978 0.00000 0.00002 -0.00001 0.00001 2.02979 D1 -0.95048 -0.00001 0.00005 -0.00032 -0.00027 -0.95075 D2 1.09107 0.00000 0.00004 -0.00023 -0.00019 1.09088 D3 -3.05685 0.00000 0.00008 -0.00022 -0.00014 -3.05699 D4 1.09107 0.00000 0.00004 -0.00023 -0.00019 1.09088 D5 3.13262 0.00000 0.00003 -0.00014 -0.00011 3.13251 D6 -1.01531 0.00001 0.00007 -0.00013 -0.00006 -1.01537 D7 -3.05682 0.00000 0.00006 -0.00026 -0.00019 -3.05701 D8 -1.01527 0.00000 0.00006 -0.00017 -0.00011 -1.01538 D9 1.11999 0.00001 0.00009 -0.00015 -0.00006 1.11993 D10 -1.11797 0.00000 0.00008 0.00008 0.00016 -1.11781 D11 2.02301 0.00000 0.00000 -0.00002 -0.00002 2.02298 D12 3.11017 0.00000 0.00005 0.00010 0.00015 3.11032 D13 -0.03204 0.00000 -0.00003 0.00000 -0.00003 -0.03207 D14 0.97917 0.00000 0.00007 0.00006 0.00013 0.97930 D15 -2.16304 0.00000 -0.00001 -0.00004 -0.00006 -2.16309 D16 0.97955 -0.00001 -0.00008 -0.00037 -0.00045 0.97910 D17 -2.16310 0.00000 -0.00001 0.00009 0.00008 -2.16301 D18 -1.11762 0.00000 -0.00006 -0.00032 -0.00038 -1.11800 D19 2.02292 0.00000 0.00001 0.00014 0.00015 2.02308 D20 3.11051 0.00000 -0.00008 -0.00029 -0.00037 3.11014 D21 -0.03213 0.00001 -0.00001 0.00017 0.00016 -0.03197 D22 0.00573 0.00000 0.00001 0.00001 0.00002 0.00574 D23 -3.13898 0.00000 0.00005 0.00015 0.00019 -3.13879 D24 -3.13650 -0.00001 -0.00008 -0.00010 -0.00017 -3.13668 D25 0.00197 0.00000 -0.00004 0.00004 0.00000 0.00198 D26 0.00580 0.00000 -0.00002 -0.00009 -0.00011 0.00570 D27 -3.13854 -0.00001 -0.00011 -0.00041 -0.00051 -3.13906 D28 -3.13688 0.00001 0.00006 0.00039 0.00045 -3.13644 D29 0.00196 -0.00001 -0.00003 0.00007 0.00004 0.00200 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000615 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-1.421835D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5508 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5083 -DE/DX = 0.0 ! ! R5 R(4,5) 1.087 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0849 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5083 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3157 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0733 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4585 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3897 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.2966 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.5498 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9816 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.0423 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3905 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.5494 -DE/DX = 0.0 ! ! A9 A(1,4,9) 112.0409 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.4583 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.2985 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.9811 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.3175 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.977 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.7055 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.3174 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.977 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.7055 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8627 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8391 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2981 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8626 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8391 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2981 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -54.4583 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 62.5137 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -175.1448 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 62.5137 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 179.4857 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -58.1727 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -175.1429 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -58.1709 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 64.1707 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -64.0552 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) 115.9097 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 178.1994 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -1.8357 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 56.1022 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) -123.9328 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 56.1239 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) -123.9363 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -64.0349 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 115.905 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 178.2192 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) -1.8409 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) 0.3281 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) -179.8504 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -179.7085 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) 0.113 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) 0.3324 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) -179.8252 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -179.7302 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 0.1122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077379 -0.060076 0.226817 2 1 0 -0.140533 -0.167657 1.306587 3 1 0 0.962277 0.125823 -0.021521 4 6 0 -0.536832 -1.390129 -0.425087 5 1 0 0.056121 -2.199618 -0.007226 6 1 0 -1.573837 -1.580610 -0.169253 7 6 0 -0.927895 1.107051 -0.208389 8 1 0 -1.984252 0.999057 -0.029502 9 6 0 -0.370594 -1.372816 -1.924097 10 1 0 0.625140 -1.160098 -2.274554 11 6 0 -0.470781 2.205151 -0.770674 12 1 0 0.575655 2.347469 -0.969324 13 1 0 -1.122915 3.007368 -1.058964 14 6 0 -1.333776 -1.594990 -2.792347 15 1 0 -2.340402 -1.806221 -2.481172 16 1 0 -1.158045 -1.572826 -3.850915 --------------------------------------------------------------------- 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 1.550844 2.156429 2.169863 0.000000 5 H 2.156442 2.427683 2.495796 1.086956 0.000000 6 H 2.169857 2.495777 3.060329 1.084948 1.751053 7 C 1.508299 2.130722 2.137868 2.536888 3.455838 8 H 2.196276 2.558448 3.073213 2.821298 3.794093 9 C 2.536866 3.455815 2.764463 1.508299 2.130747 10 H 2.821425 3.794176 2.615992 2.196275 2.558352 11 C 2.506193 3.170851 2.634102 3.612455 4.501386 12 H 2.766492 3.466779 2.446123 3.937443 4.676703 13 H 3.486486 4.079423 3.705080 4.481436 5.441414 14 C 3.612457 4.501374 3.988801 2.506194 3.170850 15 H 3.937448 4.676691 4.548666 2.766492 3.466769 16 H 4.481534 5.441476 4.695257 3.486486 4.079340 6 7 8 9 10 6 H 0.000000 7 C 2.764470 0.000000 8 H 2.615846 1.076826 0.000000 9 C 2.137860 3.066591 3.437901 0.000000 10 H 3.073210 3.438157 4.063390 1.076826 0.000000 11 C 3.988787 1.315652 2.072340 3.760621 3.845465 12 H 4.548651 2.092443 3.042138 3.955692 3.742873 13 H 4.695152 2.091103 2.415576 4.527742 4.679864 14 C 2.634095 3.760666 3.845194 1.315652 2.072340 15 H 2.446117 3.955740 3.742608 2.092443 3.042138 16 H 3.705075 4.527992 4.679787 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 4.390102 4.744715 4.922477 0.000000 15 H 4.744722 5.295490 5.164842 1.074590 0.000000 16 H 4.922736 5.165074 5.364177 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 0.760721 1.074571 0.150310 2 1 0 1.188614 1.991710 -0.246214 3 1 0 0.918696 1.079170 1.223687 4 6 0 -0.760706 1.074570 -0.150320 5 1 0 -1.188610 1.991717 0.246179 6 1 0 -0.918673 1.079147 -1.223697 7 6 0 1.459994 -0.109936 -0.468501 8 1 0 1.333509 -0.215012 -1.532699 9 6 0 -1.459941 -0.109958 0.468493 10 1 0 -1.333738 -0.214831 1.532743 11 6 0 2.186704 -0.985986 0.191323 12 1 0 2.332070 -0.917072 1.253803 13 1 0 2.664938 -1.810802 -0.301538 14 6 0 -2.186691 -0.985986 -0.191316 15 1 0 -2.332065 -0.917076 -1.253796 16 1 0 -2.665223 -1.810593 0.301606 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446449 2.1865323 1.7838529 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46623 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35711 0.36482 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38904 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84679 0.90493 0.93240 Alpha virt. eigenvalues -- 0.94761 0.94782 1.01701 1.02383 1.05187 Alpha virt. eigenvalues -- 1.08798 1.09196 1.12180 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46236 1.48695 1.62138 1.62820 1.65845 Alpha virt. eigenvalues -- 1.72965 1.76960 1.97845 2.18685 2.25560 Alpha virt. eigenvalues -- 2.49055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458626 0.387698 0.391217 0.248426 -0.045021 -0.041199 2 H 0.387698 0.503811 -0.023229 -0.045022 -0.001408 -0.001294 3 H 0.391217 -0.023229 0.501022 -0.041197 -0.001294 0.002908 4 C 0.248426 -0.045022 -0.041197 5.458619 0.387704 0.391217 5 H -0.045021 -0.001408 -0.001294 0.387704 0.503794 -0.023228 6 H -0.041199 -0.001294 0.002908 0.391217 -0.023228 0.501023 7 C 0.267086 -0.048807 -0.050532 -0.090291 0.003922 -0.001258 8 H -0.041264 -0.000154 0.002268 -0.000404 -0.000024 0.001946 9 C -0.090303 0.003922 -0.001259 0.267082 -0.048800 -0.050534 10 H -0.000404 -0.000024 0.001945 -0.041264 -0.000154 0.002268 11 C -0.078343 0.000533 0.001954 0.000847 -0.000049 0.000080 12 H -0.001964 0.000080 0.002358 0.000001 0.000000 0.000004 13 H 0.002631 -0.000064 0.000056 -0.000071 0.000001 0.000001 14 C 0.000849 -0.000049 0.000081 -0.078341 0.000532 0.001955 15 H 0.000001 0.000000 0.000004 -0.001964 0.000080 0.002359 16 H -0.000071 0.000001 0.000001 0.002630 -0.000064 0.000056 7 8 9 10 11 12 1 C 0.267086 -0.041264 -0.090303 -0.000404 -0.078343 -0.001964 2 H -0.048807 -0.000154 0.003922 -0.000024 0.000533 0.000080 3 H -0.050532 0.002268 -0.001259 0.001945 0.001954 0.002358 4 C -0.090291 -0.000404 0.267082 -0.041264 0.000847 0.000001 5 H 0.003922 -0.000024 -0.048800 -0.000154 -0.000049 0.000000 6 H -0.001258 0.001946 -0.050534 0.002268 0.000080 0.000004 7 C 5.266716 0.398151 0.001764 0.000186 0.549016 -0.055068 8 H 0.398151 0.461027 0.000186 0.000019 -0.040206 0.002328 9 C 0.001764 0.000186 5.266724 0.398150 0.000696 0.000027 10 H 0.000186 0.000019 0.398150 0.461027 0.000060 0.000028 11 C 0.549016 -0.040206 0.000696 0.000060 5.187648 0.399977 12 H -0.055068 0.002328 0.000027 0.000028 0.399977 0.472004 13 H -0.051145 -0.002165 0.000006 0.000001 0.396373 -0.021819 14 C 0.000695 0.000060 0.549015 -0.040206 -0.000064 0.000000 15 H 0.000027 0.000028 -0.055068 0.002328 0.000000 0.000000 16 H 0.000006 0.000001 -0.051145 -0.002165 0.000004 0.000000 13 14 15 16 1 C 0.002631 0.000849 0.000001 -0.000071 2 H -0.000064 -0.000049 0.000000 0.000001 3 H 0.000056 0.000081 0.000004 0.000001 4 C -0.000071 -0.078341 -0.001964 0.002630 5 H 0.000001 0.000532 0.000080 -0.000064 6 H 0.000001 0.001955 0.002359 0.000056 7 C -0.051145 0.000695 0.000027 0.000006 8 H -0.002165 0.000060 0.000028 0.000001 9 C 0.000006 0.549015 -0.055068 -0.051145 10 H 0.000001 -0.040206 0.002328 -0.002165 11 C 0.396373 -0.000064 0.000000 0.000004 12 H -0.021819 0.000000 0.000000 0.000000 13 H 0.467186 0.000004 0.000000 0.000000 14 C 0.000004 5.187649 0.399977 0.396373 15 H 0.000000 0.399977 0.472004 -0.021819 16 H 0.000000 0.396373 -0.021819 0.467186 Mulliken atomic charges: 1 1 C -0.457963 2 H 0.224006 3 H 0.213695 4 C -0.457971 5 H 0.224010 6 H 0.213697 7 C -0.190467 8 H 0.218206 9 C -0.190462 10 H 0.218206 11 C -0.418526 12 H 0.202044 13 H 0.209005 14 C -0.418529 15 H 0.202044 16 H 0.209005 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020262 2 H 0.000000 3 H 0.000000 4 C -0.020264 5 H 0.000000 6 H 0.000000 7 C 0.027739 8 H 0.000000 9 C 0.027744 10 H 0.000000 11 C -0.007477 12 H 0.000000 13 H 0.000000 14 C -0.007480 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 735.8358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.3806 Z= 0.0001 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7336 YY= -38.3906 ZZ= -36.3681 XY= -0.0002 XZ= 0.6190 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9028 YY= 0.4401 ZZ= 2.4627 XY= -0.0002 XZ= 0.6190 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0078 YYY= 1.2412 ZZZ= 0.0005 XYY= 0.0006 XXY= -8.2187 XXZ= 0.0019 XZZ= -0.0011 YZZ= -0.8677 YYZ= -0.0002 XYZ= 0.3096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1776 YYYY= -250.2964 ZZZZ= -92.9466 XXXY= 0.0072 XXXZ= 8.4461 YYYX= -0.0049 YYYZ= 0.0004 ZZZX= 3.2484 ZZZY= 0.0007 XXYY= -136.6671 XXZZ= -121.0270 YYZZ= -59.6711 XXYZ= -0.0010 YYXZ= -3.8709 ZZXY= -0.0002 N-N= 2.187366715197D+02 E-N=-9.757243683036D+02 KE= 2.312792776358D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 H,4,B5,1,A4,2,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=1.0869531 B2=1.0849492 B3=1.55084421 B4=1.08695616 B5=1.08494831 B6=1.50829941 B7=1.07682637 B8=1.50829871 B9=1.07682644 B10=1.31565172 B11=1.07459041 B12=1.07328495 B13=1.3156516 B14=1.07459033 B15=1.07328486 A1=107.45852053 A2=108.38974291 A3=108.39050501 A4=109.54937652 A5=112.0423084 A6=115.31748279 A7=112.04088845 A8=115.31743562 A9=124.9769645 A10=121.8626688 A11=121.83905628 A12=124.97703672 A13=121.86264351 A14=121.83909605 D1=118.30862728 D2=-54.45834434 D3=62.51365028 D4=-58.17087211 D5=56.10224154 D6=64.1706752 D7=56.12385119 D8=-123.93283487 D9=0.3280503 D10=-179.85044795 D11=-123.93625615 D12=0.33239166 D13=-179.82522237 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|11-Nov-2010|0||# opt hf/3-21g geom=connectivity||try 5 syn||0,1|C,-0.0773791223,-0.0600759411,0.226 8165536|H,-0.14053265,-0.1676571476,1.3065873388|H,0.9622770794,0.1258 225762,-0.0215209095|C,-0.5368322515,-1.3901294246,-0.4250870503|H,0.0 561205749,-2.1996184848,-0.0072257081|H,-1.5738372075,-1.5806097269,-0 .1692534691|C,-0.9278947049,1.1070514171,-0.208389225|H,-1.9842523732, 0.9990570778,-0.0295017565|C,-0.3705940519,-1.372816015,-1.9240967567| H,0.6251397331,-1.160098112,-2.27455433|C,-0.4707813401,2.2051509164,- 0.7706741242|H,0.5756546814,2.3474686984,-0.9693241842|H,-1.1229146852 ,3.0073676095,-1.0589640217|C,-1.3337760414,-1.5949904423,-2.792346787 5|H,-2.340402023,-1.806221386,-2.4811715907|H,-1.1580447113,-1.5728259 38,-3.8509154526||Version=IA32W-G03RevE.01|State=1-A|HF=-231.691667|RM SD=1.839e-009|RMSF=9.654e-006|Thermal=0.|Dipole=0.0432575,-0.0750175,0 .1221366|PG=C01 [X(C6H10)]||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Nov 11 11:58:41 2010.