Entering Link 1 = C:\G03W\l1.exe PID= 2876. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 04-Nov-2010 ****************************************** %mem=500MB %chk=\\icfs16.cc.ic.ac.uk\shl108\Desktop\Computational Lab 3\gauchea.chk -------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.14329 0.35775 0.61748 H -4.47982 -0.63952 0.42486 H -4.84921 1.12127 0.86972 C -2.82299 0.65382 0.54196 H -2.48646 1.65109 0.73458 C -1.80699 -0.44507 0.17893 H -2.27489 -1.16753 -0.45669 H -0.97478 -0.00691 -0.3313 C -1.31532 -1.13478 1.46507 H -0.6094 -1.89829 1.21284 H -2.14753 -1.57294 1.97531 C -0.64189 -0.09497 2.37989 H -0.96347 0.92531 2.35756 C 0.35804 -0.47218 3.21322 H 0.67963 -1.49246 3.23555 H 0.82594 0.25028 3.84884 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) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9998 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0002 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 -4.143293 0.357755 0.617479 2 1 0 -4.479822 -0.639515 0.424864 3 1 0 -4.849214 1.121268 0.869715 4 6 0 -2.822985 0.653818 0.541964 5 1 0 -2.486456 1.651088 0.734578 6 6 0 -1.806987 -0.445070 0.178930 7 1 0 -2.274891 -1.167532 -0.456691 8 1 0 -0.974777 -0.006909 -0.331305 9 6 0 -1.315318 -1.134778 1.465074 10 1 0 -0.609397 -1.898291 1.212836 11 1 0 -2.147529 -1.572939 1.975309 12 6 0 -0.641886 -0.094973 2.379893 13 1 0 -0.963473 0.925313 2.357560 14 6 0 0.358038 -0.472179 3.213220 15 1 0 0.679627 -1.492464 3.235552 16 1 0 0.825940 0.250282 3.848844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691218 2.148263 3.067328 8 H 3.327561 3.641061 4.210284 2.148263 2.483995 9 C 3.308098 3.367701 4.234691 2.514809 3.109057 10 H 4.234691 4.145552 5.216465 3.444314 4.043534 11 H 3.091012 2.952076 3.972429 2.732978 3.471114 12 C 3.946000 4.341477 4.632654 2.948875 3.026256 13 H 3.668959 4.306821 4.165460 2.613022 2.341003 14 C 5.262000 5.586396 5.928453 4.303765 4.329327 15 H 5.791215 5.936952 6.557199 4.912254 5.114770 16 H 5.928453 6.377028 6.468477 4.940947 4.757402 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 2.708485 3.744306 2.845902 2.272510 3.067328 14 C 3.727598 4.569911 3.815302 2.509019 2.640315 15 H 4.077159 4.739981 4.203141 2.691159 2.432624 16 H 4.569911 5.492084 4.558769 3.490808 3.691219 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959266 2.105120 2.425200 1.070000 1.853294 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 -2.502561 -0.508367 -0.488648 2 1 0 -2.692449 0.297350 -1.166631 3 1 0 -3.085217 -1.404012 -0.545503 4 6 0 -1.524102 -0.394470 0.442058 5 1 0 -1.334213 -1.200188 1.120041 6 6 0 -0.685514 0.894590 0.523888 7 1 0 -1.277207 1.726033 0.202170 8 1 0 -0.369817 1.051179 1.534193 9 6 0 0.550301 0.761621 -0.385331 10 1 0 1.132956 1.657266 -0.328475 11 1 0 0.234604 0.605032 -1.395636 12 6 0 1.401897 -0.435035 0.077702 13 1 0 0.933375 -1.276748 0.543434 14 6 0 2.744703 -0.422027 -0.104698 15 1 0 3.213224 0.419687 -0.570429 16 1 0 3.336395 -1.253471 0.217017 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6101348 1.7482029 1.6258016 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 216.7394453119 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) = -231.680190229 A.U. after 12 cycles Convg = 0.4064D-08 -V/T = 2.0024 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 -- -11.17850 -11.17560 -11.16558 -11.16479 -11.16192 Alpha occ. eigenvalues -- -11.15803 -1.09605 -1.03787 -0.97011 -0.85944 Alpha occ. eigenvalues -- -0.77875 -0.74060 -0.65774 -0.63150 -0.60927 Alpha occ. eigenvalues -- -0.57265 -0.55937 -0.52739 -0.51156 -0.47308 Alpha occ. eigenvalues -- -0.46467 -0.35822 -0.34681 Alpha virt. eigenvalues -- 0.16857 0.18744 0.28023 0.28909 0.31072 Alpha virt. eigenvalues -- 0.32574 0.33962 0.34866 0.35992 0.37579 Alpha virt. eigenvalues -- 0.39456 0.41414 0.44718 0.47830 0.51803 Alpha virt. eigenvalues -- 0.56236 0.57881 0.85994 0.91398 0.94246 Alpha virt. eigenvalues -- 0.95727 0.99248 1.01309 1.01707 1.03975 Alpha virt. eigenvalues -- 1.06413 1.09238 1.09984 1.10396 1.13892 Alpha virt. eigenvalues -- 1.19495 1.22834 1.27472 1.31534 1.34009 Alpha virt. eigenvalues -- 1.35792 1.38398 1.40287 1.40803 1.42609 Alpha virt. eigenvalues -- 1.45372 1.46857 1.63186 1.63999 1.70001 Alpha virt. eigenvalues -- 1.75371 1.77281 2.01267 2.05550 2.28951 Alpha virt. eigenvalues -- 2.54033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218471 0.400054 0.394351 0.526836 -0.039553 -0.089393 2 H 0.400054 0.463102 -0.018786 -0.054155 0.001963 -0.001964 3 H 0.394351 -0.018786 0.461840 -0.050401 -0.001258 0.002471 4 C 0.526836 -0.054155 -0.050401 5.318704 0.400285 0.278723 5 H -0.039553 0.001963 -0.001258 0.400285 0.445179 -0.030997 6 C -0.089393 -0.001964 0.002471 0.278723 -0.030997 5.451354 7 H -0.000740 0.001556 0.000048 -0.043483 0.001578 0.395220 8 H 0.002753 0.000057 -0.000053 -0.043861 -0.001232 0.384630 9 C 0.000824 0.000247 -0.000053 -0.101005 0.000783 0.245784 10 H -0.000035 -0.000006 0.000001 0.004409 -0.000033 -0.039919 11 H 0.002837 0.000367 -0.000018 -0.001561 0.000080 -0.045554 12 C 0.000237 -0.000008 0.000000 -0.004891 -0.000209 -0.088439 13 H 0.000294 0.000003 -0.000004 0.002204 0.000616 -0.004283 14 C -0.000006 0.000000 0.000000 0.000060 0.000010 0.002680 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000007 16 H 0.000000 0.000000 0.000000 0.000003 -0.000001 -0.000077 7 8 9 10 11 12 1 C -0.000740 0.002753 0.000824 -0.000035 0.002837 0.000237 2 H 0.001556 0.000057 0.000247 -0.000006 0.000367 -0.000008 3 H 0.000048 -0.000053 -0.000053 0.000001 -0.000018 0.000000 4 C -0.043483 -0.043861 -0.101005 0.004409 -0.001561 -0.004891 5 H 0.001578 -0.001232 0.000783 -0.000033 0.000080 -0.000209 6 C 0.395220 0.384630 0.245784 -0.039919 -0.045554 -0.088439 7 H 0.480931 -0.021232 -0.041776 -0.001421 -0.001149 0.003851 8 H -0.021232 0.496100 -0.045425 -0.000986 0.003334 -0.000228 9 C -0.041776 -0.045425 5.451916 0.388937 0.381784 0.272146 10 H -0.001421 -0.000986 0.388937 0.491125 -0.021481 -0.045945 11 H -0.001149 0.003334 0.381784 -0.021481 0.491809 -0.046391 12 C 0.003851 -0.000228 0.272146 -0.045945 -0.046391 5.298282 13 H 0.000040 0.000703 -0.031361 0.001607 0.001134 0.397504 14 C -0.000051 0.000189 -0.083473 -0.000162 -0.001287 0.540740 15 H 0.000000 0.000008 -0.001397 0.001549 0.000263 -0.054330 16 H 0.000000 -0.000003 0.002616 0.000068 -0.000059 -0.051555 13 14 15 16 1 C 0.000294 -0.000006 0.000000 0.000000 2 H 0.000003 0.000000 0.000000 0.000000 3 H -0.000004 0.000000 0.000000 0.000000 4 C 0.002204 0.000060 -0.000001 0.000003 5 H 0.000616 0.000010 0.000000 -0.000001 6 C -0.004283 0.002680 0.000007 -0.000077 7 H 0.000040 -0.000051 0.000000 0.000000 8 H 0.000703 0.000189 0.000008 -0.000003 9 C -0.031361 -0.083473 -0.001397 0.002616 10 H 0.001607 -0.000162 0.001549 0.000068 11 H 0.001134 -0.001287 0.000263 -0.000059 12 C 0.397504 0.540740 -0.054330 -0.051555 13 H 0.440671 -0.038474 0.001938 -0.001139 14 C -0.038474 5.210916 0.400266 0.394417 15 H 0.001938 0.400266 0.464294 -0.019003 16 H -0.001139 0.394417 -0.019003 0.465784 Mulliken atomic charges: 1 1 C -0.416932 2 H 0.207569 3 H 0.211863 4 C -0.231866 5 H 0.222789 6 C -0.460243 7 H 0.226626 8 H 0.225246 9 C -0.440545 10 H 0.222291 11 H 0.235892 12 C -0.220767 13 H 0.228546 14 C -0.425823 15 H 0.206405 16 H 0.208947 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002501 2 H 0.000000 3 H 0.000000 4 C -0.009077 5 H 0.000000 6 C -0.008370 7 H 0.000000 8 H 0.000000 9 C 0.017638 10 H 0.000000 11 H 0.000000 12 C 0.007779 13 H 0.000000 14 C -0.010471 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 792.1470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0875 Y= 0.2097 Z= 0.0635 Tot= 0.2359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8576 YY= -37.2050 ZZ= -40.0287 XY= 0.7154 XZ= 1.0051 YZ= -2.2503 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8272 YY= 1.8254 ZZ= -0.9982 XY= 0.7154 XZ= 1.0051 YZ= -2.2503 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.3107 YYY= -0.3992 ZZZ= 0.4200 XYY= -0.8934 XXY= -2.5863 XXZ= -7.0193 XZZ= -2.9403 YZZ= 1.0949 YYZ= 2.0302 XYZ= -1.2624 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -825.3855 YYYY= -160.8699 ZZZZ= -101.0369 XXXY= 6.3077 XXXZ= 13.1038 YYYX= 2.5431 YYYZ= -5.3212 ZZZX= 1.5655 ZZZY= -3.1895 XXYY= -151.4264 XXZZ= -164.0777 YYZZ= -44.9994 XXYZ= -8.4867 YYXZ= 2.6664 ZZXY= 1.0183 N-N= 2.167394453119D+02 E-N=-9.715696694017D+02 KE= 2.311294015663D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051520094 0.018995755 -0.001170542 2 1 -0.005254384 -0.000620215 -0.000634085 3 1 -0.005239230 -0.002385100 0.001106674 4 6 -0.046378529 -0.029382264 -0.009022661 5 1 0.002846301 0.001212047 -0.000297256 6 6 -0.012212068 0.015722899 0.015206897 7 1 -0.004031437 -0.004598043 -0.007602798 8 1 0.008348339 0.001859882 -0.006174821 9 6 0.006913947 0.029722109 0.002248912 10 1 0.006380066 -0.008098314 0.000653755 11 1 -0.008592561 -0.004250661 0.003515984 12 6 0.039273120 -0.037265905 0.027345164 13 1 -0.003020523 -0.000184253 -0.000730286 14 6 -0.038703294 0.022577253 -0.031122664 15 1 0.004228581 -0.000879720 0.003177069 16 1 0.003921577 -0.002425470 0.003500659 ------------------------------------------------------------------- Cartesian Forces: Max 0.051520094 RMS 0.017614561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043502393 RMS 0.009250625 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=-1.60322244D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08504382 RMS(Int)= 0.00203388 Iteration 2 RMS(Cart)= 0.00341266 RMS(Int)= 0.00026954 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00026952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00234 0.00000 0.00604 0.00604 2.02805 R2 2.02201 0.00202 0.00000 0.00519 0.00519 2.02720 R3 2.56096 -0.04350 0.00000 -0.07834 -0.07834 2.48262 R4 2.02201 0.00197 0.00000 0.00508 0.00508 2.02708 R5 2.91018 -0.00940 0.00000 -0.03120 -0.03120 2.87897 R6 2.02201 0.00938 0.00000 0.02416 0.02416 2.04617 R7 2.02201 0.01020 0.00000 0.02626 0.02626 2.04827 R8 2.91018 0.01085 0.00000 0.03603 0.03603 2.94621 R9 2.02201 0.00983 0.00000 0.02532 0.02532 2.04733 R10 2.02201 0.01010 0.00000 0.02601 0.02601 2.04802 R11 2.91018 -0.00849 0.00000 -0.02819 -0.02819 2.88198 R12 2.02201 0.00075 0.00000 0.00192 0.00192 2.02393 R13 2.56096 -0.04294 0.00000 -0.07732 -0.07732 2.48364 R14 2.02201 0.00218 0.00000 0.00560 0.00560 2.02761 R15 2.02201 0.00216 0.00000 0.00555 0.00555 2.02756 A1 2.09440 -0.00679 0.00000 -0.03858 -0.03858 2.05581 A2 2.09440 0.00266 0.00000 0.01510 0.01510 2.10949 A3 2.09440 0.00413 0.00000 0.02348 0.02348 2.11788 A4 2.09440 -0.00374 0.00000 -0.01237 -0.01239 2.08201 A5 2.09440 0.01232 0.00000 0.05218 0.05216 2.14656 A6 2.09440 -0.00857 0.00000 -0.03981 -0.03983 2.05457 A7 1.91063 -0.00595 0.00000 -0.03405 -0.03418 1.87646 A8 1.91063 -0.00114 0.00000 0.01192 0.01145 1.92209 A9 1.91063 0.01215 0.00000 0.05897 0.05864 1.96927 A10 1.91063 0.00032 0.00000 -0.02331 -0.02348 1.88715 A11 1.91063 -0.00111 0.00000 -0.00045 -0.00012 1.91051 A12 1.91063 -0.00427 0.00000 -0.01308 -0.01394 1.89669 A13 1.91063 -0.00262 0.00000 -0.00470 -0.00436 1.90628 A14 1.91063 -0.00569 0.00000 -0.02018 -0.02092 1.88972 A15 1.91063 0.01725 0.00000 0.08050 0.08024 1.99087 A16 1.91063 0.00164 0.00000 -0.01744 -0.01796 1.89268 A17 1.91063 -0.00730 0.00000 -0.03720 -0.03757 1.87306 A18 1.91063 -0.00329 0.00000 -0.00098 -0.00143 1.90921 A19 2.09440 -0.00969 0.00000 -0.04486 -0.04487 2.04952 A20 2.09440 0.01412 0.00000 0.05983 0.05982 2.15421 A21 2.09440 -0.00443 0.00000 -0.01498 -0.01500 2.07940 A22 2.09440 0.00297 0.00000 0.01688 0.01688 2.11128 A23 2.09440 0.00393 0.00000 0.02235 0.02235 2.11675 A24 2.09440 -0.00691 0.00000 -0.03923 -0.03923 2.05516 D1 -3.14159 -0.00074 0.00000 -0.01545 -0.01540 3.12619 D2 0.00000 -0.00106 0.00000 -0.02665 -0.02670 -0.02670 D3 0.00000 -0.00076 0.00000 -0.01589 -0.01584 -0.01584 D4 -3.14159 -0.00108 0.00000 -0.02709 -0.02714 3.11445 D5 0.52360 0.00209 0.00000 0.01400 0.01370 0.53729 D6 2.61799 -0.00186 0.00000 -0.02810 -0.02842 2.58957 D7 -1.57080 -0.00034 0.00000 -0.00071 -0.00017 -1.57097 D8 -2.61799 0.00178 0.00000 0.00280 0.00256 -2.61543 D9 -0.52360 -0.00217 0.00000 -0.03930 -0.03956 -0.56316 D10 1.57080 -0.00066 0.00000 -0.01191 -0.01131 1.55949 D11 3.14159 -0.00302 0.00000 -0.06512 -0.06512 3.07647 D12 1.04720 0.00005 0.00000 -0.02852 -0.02848 1.01871 D13 -1.04720 -0.00300 0.00000 -0.06427 -0.06395 -1.11115 D14 1.04720 -0.00249 0.00000 -0.05925 -0.05945 0.98775 D15 -1.04720 0.00058 0.00000 -0.02266 -0.02282 -1.07001 D16 3.14159 -0.00247 0.00000 -0.05840 -0.05828 3.08331 D17 -1.04720 0.00041 0.00000 -0.02242 -0.02258 -1.06977 D18 3.14159 0.00348 0.00000 0.01418 0.01406 -3.12753 D19 1.04720 0.00043 0.00000 -0.02157 -0.02141 1.02579 D20 0.52360 0.00057 0.00000 0.05299 0.05354 0.57714 D21 -2.61799 0.00026 0.00000 0.04189 0.04251 -2.57548 D22 2.61799 0.00346 0.00000 0.07374 0.07325 2.69125 D23 -0.52360 0.00315 0.00000 0.06265 0.06223 -0.46137 D24 -1.57080 -0.00101 0.00000 0.02900 0.02883 -1.54197 D25 1.57080 -0.00132 0.00000 0.01790 0.01780 1.58860 D26 0.00000 0.00050 0.00000 0.01349 0.01354 0.01354 D27 -3.14159 0.00046 0.00000 0.01273 0.01278 -3.12880 D28 -3.14159 0.00018 0.00000 0.00239 0.00233 -3.13926 D29 0.00000 0.00015 0.00000 0.00163 0.00158 0.00158 Item Value Threshold Converged? Maximum Force 0.043502 0.000450 NO RMS Force 0.009251 0.000300 NO Maximum Displacement 0.240758 0.001800 NO RMS Displacement 0.082742 0.001200 NO Predicted change in Energy=-8.696123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.183449 0.371755 0.539944 2 1 0 -4.544675 -0.623691 0.365729 3 1 0 -4.905116 1.134279 0.760262 4 6 0 -2.898988 0.641968 0.484501 5 1 0 -2.566912 1.648640 0.648797 6 6 0 -1.839563 -0.417619 0.208986 7 1 0 -2.288508 -1.169353 -0.428017 8 1 0 -1.003624 0.020506 -0.324011 9 6 0 -1.304710 -1.090804 1.509543 10 1 0 -0.607103 -1.875973 1.243818 11 1 0 -2.143234 -1.538823 2.029832 12 6 0 -0.576898 -0.136013 2.450041 13 1 0 -0.918901 0.878331 2.484963 14 6 0 0.427196 -0.499602 3.216160 15 1 0 0.794849 -1.507528 3.203074 16 1 0 0.907213 0.198799 3.874200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073195 0.000000 3 H 1.072746 1.837398 0.000000 4 C 1.313746 2.079492 2.083978 0.000000 5 H 2.062880 3.025750 2.396703 1.072686 0.000000 6 C 2.495285 2.717474 3.479929 1.523487 2.234255 7 H 2.627311 2.453176 3.683119 2.118079 3.029541 8 H 3.313772 3.664666 4.199735 2.152281 2.457854 9 C 3.371400 3.467547 4.298294 2.568060 3.136653 10 H 4.282286 4.224184 5.269569 3.488456 4.076493 11 H 3.167420 3.061638 4.047873 2.777600 3.499526 12 C 4.112603 4.508374 4.816893 3.140176 3.223294 13 H 3.833666 4.460209 4.350863 2.824617 2.584729 14 C 5.401799 5.732352 6.093812 4.452936 4.491212 15 H 5.950413 6.110828 6.740629 5.065117 5.271354 16 H 6.087858 6.535208 6.659947 5.116016 4.957299 6 7 8 9 10 6 C 0.000000 7 H 1.082787 0.000000 8 H 1.083898 1.754283 0.000000 9 C 1.559068 2.174435 2.165083 0.000000 10 H 2.171780 2.474160 2.492378 1.083400 0.000000 11 H 2.159813 2.489706 3.044799 1.083763 1.758177 12 C 2.587653 3.504371 2.811042 1.525081 2.117391 13 H 2.776180 3.815008 2.938262 2.231095 3.037079 14 C 3.766698 4.593870 3.853644 2.502311 2.618072 15 H 4.134319 4.775592 4.243787 2.729443 2.437192 16 H 4.621530 5.531143 4.616066 3.485295 3.676512 11 12 13 14 15 11 H 0.000000 12 C 2.144261 0.000000 13 H 2.747502 1.071018 0.000000 14 C 3.015702 1.314283 2.060419 0.000000 15 H 3.163828 2.080818 3.024061 1.072965 0.000000 16 H 3.965633 2.083966 2.392997 1.072939 1.837005 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 -2.580086 -0.474215 -0.465146 2 1 0 -2.778077 0.319119 -1.160249 3 1 0 -3.193558 -1.352487 -0.520609 4 6 0 -1.616828 -0.368332 0.421900 5 1 0 -1.450163 -1.170803 1.113940 6 6 0 -0.701487 0.846223 0.511458 7 1 0 -1.271377 1.708272 0.188152 8 1 0 -0.397351 1.009099 1.538983 9 6 0 0.576121 0.707255 -0.371208 10 1 0 1.149482 1.624828 -0.315777 11 1 0 0.264821 0.559033 -1.398664 12 6 0 1.500264 -0.431527 0.047133 13 1 0 1.045816 -1.310430 0.457117 14 6 0 2.807434 -0.387873 -0.082249 15 1 0 3.293494 0.478668 -0.487352 16 1 0 3.424408 -1.214487 0.213130 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3294465 1.6443642 1.5467196 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 215.7400612878 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) = -231.687998050 A.U. after 11 cycles Convg = 0.9910D-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 -0.000281916 0.001179652 0.000032597 2 1 -0.003282146 -0.000255334 0.000268734 3 1 -0.001996242 -0.001439623 -0.000488734 4 6 0.005790977 -0.004139176 0.000874771 5 1 0.002468600 0.001178627 0.001085174 6 6 -0.000658302 0.005070650 0.003751722 7 1 0.002710574 -0.003149853 0.000331519 8 1 -0.000191536 0.000062272 -0.000979307 9 6 0.001898032 0.006422809 0.000376253 10 1 -0.002336050 -0.002947125 -0.001435448 11 1 -0.001076249 -0.000152466 0.000211343 12 6 -0.003645074 -0.003046350 -0.005537382 13 1 -0.003437814 0.002256553 -0.000285171 14 6 0.000081036 0.001101723 -0.001060160 15 1 0.002741583 -0.000471513 0.001877263 16 1 0.001214526 -0.001670847 0.000976826 ------------------------------------------------------------------- Cartesian Forces: Max 0.006422809 RMS 0.002453087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006276819 RMS 0.002256536 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 8.98D-01 RLast= 2.91D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00234 0.00237 0.00242 0.01233 0.01234 Eigenvalues --- 0.02679 0.02681 0.02681 0.02693 0.03864 Eigenvalues --- 0.03990 0.05298 0.05316 0.09250 0.09448 Eigenvalues --- 0.12825 0.13061 0.14736 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.20909 0.22000 Eigenvalues --- 0.22016 0.24071 0.27794 0.28519 0.29646 Eigenvalues --- 0.36589 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37554 Eigenvalues --- 0.53916 0.597151000.000001000.000001000.00000 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=-2.66734679D-03. Quartic linear search produced a step of -0.02730. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.843 Iteration 1 RMS(Cart)= 0.09272525 RMS(Int)= 0.00383892 Iteration 2 RMS(Cart)= 0.00551995 RMS(Int)= 0.00002763 Iteration 3 RMS(Cart)= 0.00001115 RMS(Int)= 0.00002524 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 0.00130 -0.00016 0.00349 0.00332 2.03137 R2 2.02720 0.00022 -0.00014 0.00106 0.00092 2.02811 R3 2.48262 0.00553 0.00214 -0.00052 0.00162 2.48424 R4 2.02708 0.00204 -0.00014 0.00498 0.00484 2.03192 R5 2.87897 -0.00397 0.00085 -0.01472 -0.01386 2.86511 R6 2.04617 0.00087 -0.00066 0.00460 0.00394 2.05011 R7 2.04827 0.00036 -0.00072 0.00373 0.00302 2.05129 R8 2.94621 -0.00628 -0.00098 -0.01362 -0.01461 2.93160 R9 2.04733 0.00098 -0.00069 0.00498 0.00429 2.05162 R10 2.04802 0.00100 -0.00071 0.00508 0.00437 2.05239 R11 2.88198 -0.00508 0.00077 -0.01750 -0.01673 2.86525 R12 2.02393 0.00323 -0.00005 0.00719 0.00714 2.03107 R13 2.48364 0.00442 0.00211 -0.00207 0.00004 2.48367 R14 2.02761 0.00136 -0.00015 0.00357 0.00342 2.03103 R15 2.02756 0.00005 -0.00015 0.00074 0.00059 2.02815 A1 2.05581 -0.00373 0.00105 -0.02295 -0.02190 2.03391 A2 2.10949 0.00243 -0.00041 0.01385 0.01343 2.12292 A3 2.11788 0.00129 -0.00064 0.00910 0.00845 2.12633 A4 2.08201 0.00042 0.00034 0.00265 0.00298 2.08499 A5 2.14656 0.00294 -0.00142 0.01658 0.01516 2.16172 A6 2.05457 -0.00335 0.00109 -0.01926 -0.01817 2.03640 A7 1.87646 0.00416 0.00093 0.02526 0.02619 1.90265 A8 1.92209 0.00039 -0.00031 0.00027 -0.00006 1.92203 A9 1.96927 -0.00371 -0.00160 -0.00635 -0.00792 1.96135 A10 1.88715 -0.00083 0.00064 -0.00714 -0.00659 1.88056 A11 1.91051 -0.00165 0.00000 -0.01275 -0.01272 1.89779 A12 1.89669 0.00171 0.00038 0.00053 0.00091 1.89761 A13 1.90628 -0.00049 0.00012 -0.00533 -0.00517 1.90111 A14 1.88972 0.00182 0.00057 -0.00204 -0.00149 1.88822 A15 1.99087 -0.00546 -0.00219 -0.01016 -0.01234 1.97853 A16 1.89268 -0.00128 0.00049 -0.00856 -0.00813 1.88455 A17 1.87306 0.00439 0.00103 0.02599 0.02703 1.90010 A18 1.90921 0.00111 0.00004 -0.00002 -0.00004 1.90917 A19 2.04952 -0.00336 0.00123 -0.02025 -0.01904 2.03048 A20 2.15421 0.00241 -0.00163 0.01550 0.01385 2.16806 A21 2.07940 0.00095 0.00041 0.00463 0.00502 2.08442 A22 2.11128 0.00260 -0.00046 0.01489 0.01443 2.12571 A23 2.11675 0.00099 -0.00061 0.00747 0.00686 2.12360 A24 2.05516 -0.00359 0.00107 -0.02236 -0.02129 2.03388 D1 3.12619 0.00005 0.00042 -0.00006 0.00037 3.12656 D2 -0.02670 0.00001 0.00073 -0.00331 -0.00258 -0.02928 D3 -0.01584 0.00033 0.00043 0.00751 0.00795 -0.00789 D4 3.11445 0.00029 0.00074 0.00427 0.00500 3.11945 D5 0.53729 -0.00151 -0.00037 -0.07937 -0.07978 0.45751 D6 2.58957 0.00011 0.00078 -0.07315 -0.07235 2.51722 D7 -1.57097 0.00002 0.00000 -0.07666 -0.07665 -1.64762 D8 -2.61543 -0.00154 -0.00007 -0.08244 -0.08254 -2.69797 D9 -0.56316 0.00009 0.00108 -0.07622 -0.07511 -0.63827 D10 1.55949 0.00000 0.00031 -0.07973 -0.07941 1.48008 D11 3.07647 -0.00006 0.00178 -0.02474 -0.02296 3.05351 D12 1.01871 0.00070 0.00078 -0.01035 -0.00957 1.00914 D13 -1.11115 0.00159 0.00175 -0.00204 -0.00031 -1.11145 D14 0.98775 -0.00178 0.00162 -0.04380 -0.04216 0.94558 D15 -1.07001 -0.00102 0.00062 -0.02941 -0.02877 -1.09878 D16 3.08331 -0.00013 0.00159 -0.02110 -0.01951 3.06380 D17 -1.06977 -0.00084 0.00062 -0.02826 -0.02764 -1.09742 D18 -3.12753 -0.00007 -0.00038 -0.01387 -0.01425 3.14140 D19 1.02579 0.00082 0.00058 -0.00555 -0.00499 1.02080 D20 0.57714 0.00110 -0.00146 0.14951 0.14804 0.72518 D21 -2.57548 0.00091 -0.00116 0.13735 0.13624 -2.43924 D22 2.69125 0.00014 -0.00200 0.15478 0.15271 2.84396 D23 -0.46137 -0.00005 -0.00170 0.14262 0.14091 -0.32046 D24 -1.54197 0.00167 -0.00079 0.15912 0.15833 -1.38364 D25 1.58860 0.00148 -0.00049 0.14697 0.14653 1.73513 D26 0.01354 0.00035 -0.00037 0.01394 0.01362 0.02716 D27 -3.12880 0.00040 -0.00035 0.01515 0.01484 -3.11396 D28 -3.13926 0.00014 -0.00006 0.00144 0.00133 -3.13792 D29 0.00158 0.00018 -0.00004 0.00265 0.00256 0.00414 Item Value Threshold Converged? Maximum Force 0.006277 0.000450 NO RMS Force 0.002257 0.000300 NO Maximum Displacement 0.280185 0.001800 NO RMS Displacement 0.093025 0.001200 NO Predicted change in Energy=-1.545204D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.180863 0.403595 0.483135 2 1 0 -4.582301 -0.561002 0.230301 3 1 0 -4.892434 1.177137 0.700219 4 6 0 -2.885310 0.624099 0.516382 5 1 0 -2.522129 1.606347 0.760193 6 6 0 -1.840101 -0.440207 0.245264 7 1 0 -2.269568 -1.201888 -0.396877 8 1 0 -0.992520 -0.006958 -0.276464 9 6 0 -1.332137 -1.114258 1.546908 10 1 0 -0.657211 -1.923090 1.284339 11 1 0 -2.186384 -1.544252 2.061625 12 6 0 -0.612635 -0.157955 2.477898 13 1 0 -1.049661 0.817533 2.590240 14 6 0 0.472699 -0.461124 3.154307 15 1 0 0.943117 -1.423653 3.068372 16 1 0 0.935015 0.240549 3.821982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074953 0.000000 3 H 1.073232 1.827055 0.000000 4 C 1.314605 2.089518 2.090023 0.000000 5 H 2.067552 3.036856 2.409599 1.075246 0.000000 6 C 2.499550 2.744900 3.484182 1.516151 2.217813 7 H 2.646705 2.480489 3.707129 2.132466 3.047750 8 H 3.303191 3.667465 4.191100 2.146972 2.452980 9 C 3.398636 3.550086 4.317764 2.548767 3.071919 10 H 4.297850 4.286328 5.281071 3.470209 4.026110 11 H 3.203699 3.171900 4.072112 2.752821 3.425306 12 C 4.126338 4.579562 4.822789 3.102290 3.115997 13 H 3.796796 4.466455 4.297488 2.776312 2.477793 14 C 5.434937 5.840618 6.122998 4.405971 4.356054 15 H 6.023077 6.271288 6.813656 5.036148 5.149419 16 H 6.111193 6.632000 6.676957 5.066456 4.815785 6 7 8 9 10 6 C 0.000000 7 H 1.084871 0.000000 8 H 1.085494 1.753057 0.000000 9 C 1.551338 2.159804 2.160124 0.000000 10 H 2.162833 2.438506 2.494012 1.085668 0.000000 11 H 2.153601 2.483619 3.042243 1.086078 1.756718 12 C 2.563395 3.478441 2.784532 1.516226 2.131260 13 H 2.775900 3.806455 2.983461 2.213629 3.061112 14 C 3.716452 4.547490 3.758101 2.503548 2.628844 15 H 4.084533 4.730589 4.116022 2.754516 2.448114 16 H 4.577948 5.490787 4.535846 3.485892 3.695423 11 12 13 14 15 11 H 0.000000 12 C 2.138174 0.000000 13 H 2.673874 1.074797 0.000000 14 C 3.072107 1.314303 2.066571 0.000000 15 H 3.289659 2.090697 3.036888 1.074774 0.000000 16 H 4.003436 2.088202 2.406041 1.073252 1.826900 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 -2.620453 -0.439583 -0.409994 2 1 0 -2.903053 0.397791 -1.021930 3 1 0 -3.232135 -1.318039 -0.487363 4 6 0 -1.583676 -0.385489 0.396450 5 1 0 -1.340635 -1.239175 1.003333 6 6 0 -0.672961 0.820176 0.521689 7 1 0 -1.228032 1.712060 0.250794 8 1 0 -0.344103 0.934621 1.549819 9 6 0 0.576335 0.714085 -0.391906 10 1 0 1.140062 1.639613 -0.326437 11 1 0 0.237603 0.599756 -1.417457 12 6 0 1.488467 -0.442153 -0.031257 13 1 0 1.006440 -1.369382 0.219915 14 6 0 2.801146 -0.376939 -0.034650 15 1 0 3.322362 0.531305 -0.276655 16 1 0 3.408338 -1.229135 0.203992 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6231030 1.6493452 1.5462817 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 216.1638181167 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) = -231.689718536 A.U. after 13 cycles Convg = 0.1937D-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 -0.001827058 -0.000040844 -0.000709517 2 1 -0.000579274 0.000148528 0.000129072 3 1 -0.000394216 -0.000270155 0.000002240 4 6 0.003341603 -0.000936795 -0.000126653 5 1 0.000375359 -0.000041722 0.000617998 6 6 -0.000101905 0.001588652 -0.000644033 7 1 0.000601212 -0.000243995 0.000472912 8 1 -0.000741417 0.000029686 -0.000138415 9 6 0.001856979 0.001104719 0.001104099 10 1 -0.001219251 -0.000566702 0.000662478 11 1 -0.000191979 0.000562276 -0.000201359 12 6 -0.003200965 -0.001083563 -0.002634069 13 1 -0.001232921 -0.000222939 0.000812861 14 6 0.002438068 0.000033637 0.000198007 15 1 0.000327475 0.000135199 0.000445297 16 1 0.000548290 -0.000195980 0.000009083 ------------------------------------------------------------------- Cartesian Forces: Max 0.003341603 RMS 0.001089326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003078535 RMS 0.000743848 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 2 3 Trust test= 1.11D+00 RLast= 4.21D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00149 0.00239 0.00241 0.01246 0.01262 Eigenvalues --- 0.02681 0.02681 0.02692 0.02721 0.03933 Eigenvalues --- 0.04025 0.05328 0.05370 0.09198 0.09597 Eigenvalues --- 0.12782 0.13215 0.15271 0.15998 0.15999 Eigenvalues --- 0.16000 0.16002 0.16061 0.20863 0.21998 Eigenvalues --- 0.22019 0.24232 0.27401 0.28521 0.32339 Eigenvalues --- 0.37143 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37269 0.38102 Eigenvalues --- 0.53953 0.571521000.000001000.000001000.00000 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=-1.31167496D-03. Quartic linear search produced a step of 0.90382. Iteration 1 RMS(Cart)= 0.13916531 RMS(Int)= 0.04311572 Iteration 2 RMS(Cart)= 0.07416218 RMS(Int)= 0.00306577 Iteration 3 RMS(Cart)= 0.00450350 RMS(Int)= 0.00002713 Iteration 4 RMS(Cart)= 0.00000785 RMS(Int)= 0.00002612 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03137 0.00005 0.00300 -0.00164 0.00136 2.03273 R2 2.02811 0.00007 0.00083 -0.00006 0.00077 2.02888 R3 2.48424 0.00280 0.00147 0.00396 0.00543 2.48967 R4 2.03192 0.00023 0.00437 -0.00189 0.00249 2.03441 R5 2.86511 -0.00145 -0.01253 -0.00079 -0.01332 2.85179 R6 2.05011 -0.00035 0.00356 -0.00298 0.00058 2.05069 R7 2.05129 -0.00050 0.00273 -0.00297 -0.00024 2.05105 R8 2.93160 0.00021 -0.01320 0.01235 -0.00085 2.93075 R9 2.05162 -0.00050 0.00387 -0.00381 0.00006 2.05168 R10 2.05239 -0.00017 0.00395 -0.00238 0.00157 2.05396 R11 2.86525 -0.00209 -0.01512 -0.00249 -0.01762 2.84763 R12 2.03107 0.00038 0.00645 -0.00283 0.00362 2.03469 R13 2.48367 0.00308 0.00003 0.00588 0.00591 2.48958 R14 2.03103 -0.00001 0.00309 -0.00201 0.00108 2.03210 R15 2.02815 0.00011 0.00054 0.00037 0.00091 2.02906 A1 2.03391 -0.00073 -0.01980 0.00511 -0.01470 2.01921 A2 2.12292 0.00050 0.01214 -0.00292 0.00921 2.13213 A3 2.12633 0.00022 0.00764 -0.00212 0.00551 2.13184 A4 2.08499 -0.00003 0.00270 -0.00190 0.00080 2.08579 A5 2.16172 0.00070 0.01370 -0.00225 0.01145 2.17317 A6 2.03640 -0.00067 -0.01642 0.00414 -0.01228 2.02412 A7 1.90265 0.00056 0.02367 -0.00991 0.01376 1.91641 A8 1.92203 -0.00023 -0.00005 -0.00434 -0.00441 1.91762 A9 1.96135 -0.00030 -0.00716 0.00598 -0.00116 1.96019 A10 1.88056 -0.00011 -0.00595 0.00149 -0.00455 1.87602 A11 1.89779 -0.00026 -0.01150 0.00593 -0.00555 1.89224 A12 1.89761 0.00034 0.00083 0.00085 0.00165 1.89926 A13 1.90111 0.00012 -0.00467 0.00393 -0.00067 1.90043 A14 1.88822 0.00055 -0.00135 0.00332 0.00192 1.89015 A15 1.97853 -0.00124 -0.01116 0.00320 -0.00795 1.97058 A16 1.88455 -0.00040 -0.00735 -0.00098 -0.00839 1.87615 A17 1.90010 0.00081 0.02443 -0.00904 0.01541 1.91551 A18 1.90917 0.00019 -0.00003 -0.00053 -0.00064 1.90853 A19 2.03048 -0.00085 -0.01721 0.00288 -0.01438 2.01610 A20 2.16806 0.00081 0.01252 -0.00015 0.01232 2.18038 A21 2.08442 0.00005 0.00454 -0.00225 0.00224 2.08666 A22 2.12571 0.00041 0.01304 -0.00450 0.00854 2.13425 A23 2.12360 0.00033 0.00620 -0.00012 0.00608 2.12968 A24 2.03388 -0.00073 -0.01924 0.00462 -0.01463 2.01925 D1 3.12656 0.00007 0.00033 0.00360 0.00395 3.13051 D2 -0.02928 0.00006 -0.00234 0.00350 0.00115 -0.02814 D3 -0.00789 -0.00005 0.00719 -0.00909 -0.00189 -0.00978 D4 3.11945 -0.00007 0.00452 -0.00919 -0.00469 3.11476 D5 0.45751 -0.00042 -0.07211 -0.06285 -0.13500 0.32251 D6 2.51722 -0.00035 -0.06539 -0.06951 -0.13490 2.38232 D7 -1.64762 -0.00028 -0.06928 -0.06741 -0.13668 -1.78430 D8 -2.69797 -0.00043 -0.07460 -0.06300 -0.13762 -2.83559 D9 -0.63827 -0.00036 -0.06788 -0.06966 -0.13752 -0.77578 D10 1.48008 -0.00029 -0.07177 -0.06755 -0.13930 1.34079 D11 3.05351 -0.00002 -0.02075 -0.01577 -0.03652 3.01700 D12 1.00914 0.00009 -0.00865 -0.01859 -0.02724 0.98191 D13 -1.11145 0.00027 -0.00028 -0.02236 -0.02264 -1.13409 D14 0.94558 -0.00035 -0.03811 -0.01118 -0.04928 0.89631 D15 -1.09878 -0.00024 -0.02600 -0.01401 -0.03999 -1.13878 D16 3.06380 -0.00006 -0.01763 -0.01777 -0.03540 3.02840 D17 -1.09742 -0.00027 -0.02499 -0.01672 -0.04171 -1.13913 D18 3.14140 -0.00016 -0.01288 -0.01954 -0.03243 3.10897 D19 1.02080 0.00002 -0.00451 -0.02330 -0.02783 0.99297 D20 0.72518 0.00081 0.13380 0.19708 0.33091 1.05609 D21 -2.43924 0.00095 0.12313 0.22159 0.34477 -2.09447 D22 2.84396 0.00071 0.13802 0.19777 0.33574 -3.10348 D23 -0.32046 0.00085 0.12736 0.22228 0.34959 0.02914 D24 -1.38364 0.00081 0.14310 0.19107 0.33418 -1.04946 D25 1.73513 0.00094 0.13244 0.21559 0.34804 2.08317 D26 0.02716 -0.00015 0.01231 -0.02280 -0.01049 0.01666 D27 -3.11396 -0.00027 0.01341 -0.03041 -0.01699 -3.13095 D28 -3.13792 -0.00002 0.00121 0.00249 0.00369 -3.13424 D29 0.00414 -0.00014 0.00231 -0.00512 -0.00281 0.00133 Item Value Threshold Converged? Maximum Force 0.003079 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.684926 0.001800 NO RMS Displacement 0.201022 0.001200 NO Predicted change in Energy=-1.603960D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.163669 0.461556 0.339828 2 1 0 -4.583142 -0.448563 -0.051071 3 1 0 -4.865188 1.249603 0.538705 4 6 0 -2.872075 0.600952 0.559144 5 1 0 -2.496970 1.534665 0.941850 6 6 0 -1.844387 -0.480253 0.330578 7 1 0 -2.252157 -1.242218 -0.325733 8 1 0 -0.970932 -0.061465 -0.159027 9 6 0 -1.399799 -1.158851 1.652355 10 1 0 -0.762065 -2.005060 1.415764 11 1 0 -2.284331 -1.545810 2.151593 12 6 0 -0.674477 -0.218113 2.579541 13 1 0 -1.238581 0.639543 2.904391 14 6 0 0.560493 -0.383749 3.007369 15 1 0 1.165442 -1.220129 2.705925 16 1 0 1.029416 0.312764 3.676610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075674 0.000000 3 H 1.073638 1.819657 0.000000 4 C 1.317477 2.097998 2.096108 0.000000 5 H 2.071685 3.044864 2.419141 1.076563 0.000000 6 C 2.503230 2.765400 3.487257 1.509102 2.204407 7 H 2.645694 2.477664 3.712729 2.136489 3.062316 8 H 3.273527 3.634496 4.167848 2.137501 2.467458 9 C 3.462286 3.679652 4.364607 2.541577 2.993932 10 H 4.337366 4.378917 5.310149 3.460814 3.970408 11 H 3.293010 3.367523 4.132380 2.736772 3.316326 12 C 4.201515 4.717085 4.886846 3.095530 3.012597 13 H 3.894201 4.593998 4.372748 2.858316 2.497269 14 C 5.490721 5.984583 6.180628 4.329661 4.158697 15 H 6.068434 6.422036 6.867672 4.922046 4.910611 16 H 6.174494 6.780562 6.743180 5.002327 4.626807 6 7 8 9 10 6 C 0.000000 7 H 1.085178 0.000000 8 H 1.085366 1.750288 0.000000 9 C 1.550886 2.155527 2.160853 0.000000 10 H 2.161963 2.415598 2.510209 1.085702 0.000000 11 H 2.155240 2.496066 3.044218 1.086910 1.752042 12 C 2.548577 3.460995 2.759018 1.506903 2.134298 13 H 2.871490 3.873249 3.153977 2.197227 3.071970 14 C 3.599718 4.444945 3.532024 2.505911 2.628881 15 H 3.904966 4.568525 3.756932 2.773847 2.448656 16 H 4.481467 5.404206 4.342067 3.487742 3.700424 11 12 13 14 15 11 H 0.000000 12 C 2.130152 0.000000 13 H 2.536940 1.076714 0.000000 14 C 3.189947 1.317430 2.072293 0.000000 15 H 3.509172 2.098883 3.045832 1.075343 0.000000 16 H 4.094007 2.094908 2.418040 1.073733 1.819476 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 -2.699682 -0.376091 -0.281240 2 1 0 -3.085473 0.530869 -0.712128 3 1 0 -3.317218 -1.246502 -0.398436 4 6 0 -1.544463 -0.416147 0.350907 5 1 0 -1.203985 -1.345279 0.774906 6 6 0 -0.619767 0.764712 0.517932 7 1 0 -1.165741 1.686499 0.345212 8 1 0 -0.240835 0.795670 1.534531 9 6 0 0.581046 0.715448 -0.462308 10 1 0 1.136652 1.644956 -0.384426 11 1 0 0.192241 0.651057 -1.475252 12 6 0 1.500488 -0.450462 -0.205333 13 1 0 1.050699 -1.424533 -0.295829 14 6 0 2.777560 -0.350399 0.102396 15 1 0 3.269575 0.599656 0.210469 16 1 0 3.392989 -1.214754 0.266830 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0665392 1.6414317 1.5415447 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 216.2947361695 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) = -231.691197294 A.U. after 13 cycles Convg = 0.4501D-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 0.000011856 -0.000379647 -0.000194452 2 1 0.001200502 -0.000028122 0.000171384 3 1 0.000827912 0.000605219 0.000056435 4 6 -0.001894395 0.001024694 0.000115370 5 1 -0.000630536 -0.000472409 0.000125217 6 6 0.000276596 -0.000758207 -0.002717792 7 1 -0.000899479 0.000650021 0.000305447 8 1 0.000180386 -0.000159141 0.000588534 9 6 0.000527001 -0.002911364 0.001026037 10 1 0.000325075 0.000791506 0.000443911 11 1 0.000035844 0.000667418 -0.000797447 12 6 0.001181736 0.001027885 0.001594084 13 1 0.000600097 -0.000664264 0.000727451 14 6 0.000371276 0.000487773 -0.001155467 15 1 -0.001388194 -0.000455149 -0.000015134 16 1 -0.000725678 0.000573786 -0.000273577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002911364 RMS 0.000920630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002178754 RMS 0.000686888 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 3 4 Trust test= 9.22D-01 RLast= 9.07D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00156 0.00239 0.00261 0.01255 0.01268 Eigenvalues --- 0.02681 0.02688 0.02707 0.02719 0.03961 Eigenvalues --- 0.04018 0.05342 0.05446 0.09163 0.09565 Eigenvalues --- 0.12770 0.13324 0.15929 0.16000 0.16000 Eigenvalues --- 0.16001 0.16017 0.16328 0.21040 0.21995 Eigenvalues --- 0.22025 0.24132 0.27563 0.28521 0.32472 Eigenvalues --- 0.37117 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37254 0.38170 Eigenvalues --- 0.53986 0.593491000.000001000.000001000.00000 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=-3.73576304D-04. Quartic linear search produced a step of 0.21909. Iteration 1 RMS(Cart)= 0.09702294 RMS(Int)= 0.00375122 Iteration 2 RMS(Cart)= 0.00605282 RMS(Int)= 0.00001576 Iteration 3 RMS(Cart)= 0.00001217 RMS(Int)= 0.00001137 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03273 -0.00051 0.00030 -0.00118 -0.00088 2.03185 R2 2.02888 -0.00009 0.00017 -0.00022 -0.00006 2.02883 R3 2.48967 -0.00203 0.00119 -0.00487 -0.00368 2.48600 R4 2.03441 -0.00058 0.00054 -0.00131 -0.00076 2.03364 R5 2.85179 0.00091 -0.00292 0.00321 0.00029 2.85208 R6 2.05069 -0.00030 0.00013 -0.00032 -0.00019 2.05050 R7 2.05105 -0.00018 -0.00005 0.00001 -0.00004 2.05101 R8 2.93075 0.00180 -0.00019 0.00466 0.00447 2.93522 R9 2.05168 -0.00052 0.00001 -0.00087 -0.00085 2.05083 R10 2.05396 -0.00063 0.00034 -0.00144 -0.00110 2.05287 R11 2.84763 0.00116 -0.00386 0.00438 0.00052 2.84816 R12 2.03469 -0.00062 0.00079 -0.00116 -0.00036 2.03433 R13 2.48958 -0.00218 0.00129 -0.00559 -0.00430 2.48529 R14 2.03210 -0.00042 0.00024 -0.00085 -0.00061 2.03149 R15 2.02906 -0.00012 0.00020 -0.00040 -0.00020 2.02886 A1 2.01921 0.00142 -0.00322 0.00854 0.00531 2.02452 A2 2.13213 -0.00082 0.00202 -0.00492 -0.00292 2.12921 A3 2.13184 -0.00059 0.00121 -0.00363 -0.00244 2.12940 A4 2.08579 -0.00011 0.00017 -0.00090 -0.00073 2.08506 A5 2.17317 -0.00061 0.00251 -0.00219 0.00031 2.17348 A6 2.02412 0.00072 -0.00269 0.00318 0.00049 2.02460 A7 1.91641 -0.00084 0.00302 -0.00434 -0.00132 1.91509 A8 1.91762 0.00028 -0.00097 0.00159 0.00061 1.91823 A9 1.96019 0.00036 -0.00025 -0.00088 -0.00114 1.95904 A10 1.87602 0.00037 -0.00100 0.00600 0.00502 1.88103 A11 1.89224 0.00066 -0.00122 0.00601 0.00480 1.89704 A12 1.89926 -0.00082 0.00036 -0.00804 -0.00768 1.89158 A13 1.90043 0.00035 -0.00015 -0.00014 -0.00029 1.90014 A14 1.89015 -0.00031 0.00042 -0.00278 -0.00235 1.88780 A15 1.97058 -0.00041 -0.00174 -0.00512 -0.00686 1.96372 A16 1.87615 0.00027 -0.00184 0.00686 0.00501 1.88116 A17 1.91551 -0.00037 0.00338 -0.00344 -0.00008 1.91542 A18 1.90853 0.00050 -0.00014 0.00522 0.00507 1.91360 A19 2.01610 0.00119 -0.00315 0.00641 0.00323 2.01933 A20 2.18038 -0.00105 0.00270 -0.00493 -0.00226 2.17812 A21 2.08666 -0.00014 0.00049 -0.00140 -0.00094 2.08573 A22 2.13425 -0.00102 0.00187 -0.00602 -0.00419 2.13006 A23 2.12968 -0.00042 0.00133 -0.00276 -0.00146 2.12821 A24 2.01925 0.00144 -0.00321 0.00887 0.00563 2.02487 D1 3.13051 -0.00002 0.00086 -0.00322 -0.00235 3.12816 D2 -0.02814 0.00006 0.00025 0.00355 0.00380 -0.02434 D3 -0.00978 0.00018 -0.00041 0.00809 0.00768 -0.00210 D4 3.11476 0.00026 -0.00103 0.01486 0.01383 3.12859 D5 0.32251 -0.00011 -0.02958 -0.06779 -0.09737 0.22514 D6 2.38232 0.00001 -0.02956 -0.06212 -0.09168 2.29064 D7 -1.78430 -0.00060 -0.02995 -0.07183 -0.10178 -1.88608 D8 -2.83559 -0.00004 -0.03015 -0.06127 -0.09142 -2.92701 D9 -0.77578 0.00008 -0.03013 -0.05560 -0.08573 -0.86151 D10 1.34079 -0.00053 -0.03052 -0.06531 -0.09583 1.24496 D11 3.01700 0.00023 -0.00800 0.04415 0.03614 3.05314 D12 0.98191 -0.00011 -0.00597 0.03761 0.03164 1.01355 D13 -1.13409 -0.00027 -0.00496 0.03623 0.03127 -1.10283 D14 0.89631 0.00060 -0.01080 0.04605 0.03525 0.93156 D15 -1.13878 0.00026 -0.00876 0.03951 0.03075 -1.10803 D16 3.02840 0.00010 -0.00776 0.03814 0.03038 3.05878 D17 -1.13913 0.00024 -0.00914 0.04000 0.03087 -1.10826 D18 3.10897 -0.00010 -0.00711 0.03346 0.02636 3.13533 D19 0.99297 -0.00025 -0.00610 0.03208 0.02599 1.01896 D20 1.05609 0.00014 0.07250 0.05475 0.12725 1.18334 D21 -2.09447 0.00030 0.07554 0.06423 0.13977 -1.95471 D22 -3.10348 0.00004 0.07356 0.04862 0.12217 -2.98131 D23 0.02914 0.00020 0.07659 0.05810 0.13469 0.16382 D24 -1.04946 0.00045 0.07322 0.05800 0.13122 -0.91823 D25 2.08317 0.00061 0.07625 0.06748 0.14374 2.22691 D26 0.01666 -0.00068 -0.00230 -0.02887 -0.03116 -0.01450 D27 -3.13095 -0.00032 -0.00372 -0.01152 -0.01524 3.13700 D28 -3.13424 -0.00051 0.00081 -0.01899 -0.01819 3.13076 D29 0.00133 -0.00015 -0.00062 -0.00164 -0.00226 -0.00093 Item Value Threshold Converged? Maximum Force 0.002179 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.296443 0.001800 NO RMS Displacement 0.097569 0.001200 NO Predicted change in Energy=-2.981742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.136620 0.506968 0.286913 2 1 0 -4.556995 -0.363028 -0.184747 3 1 0 -4.818547 1.313421 0.479900 4 6 0 -2.860566 0.583448 0.597496 5 1 0 -2.480486 1.478988 1.057564 6 6 0 -1.856389 -0.519451 0.367079 7 1 0 -2.283885 -1.273497 -0.285650 8 1 0 -0.973942 -0.119492 -0.122102 9 6 0 -1.415867 -1.199832 1.692074 10 1 0 -0.767316 -2.037796 1.457623 11 1 0 -2.302220 -1.593160 2.181752 12 6 0 -0.704126 -0.249160 2.620102 13 1 0 -1.309804 0.536774 3.037672 14 6 0 0.570923 -0.320682 2.934384 15 1 0 1.210838 -1.093789 2.549054 16 1 0 1.032579 0.385161 3.598709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075207 0.000000 3 H 1.073609 1.822264 0.000000 4 C 1.315532 2.094180 2.092936 0.000000 5 H 2.069180 3.041093 2.414051 1.076158 0.000000 6 C 2.501882 2.760842 3.485187 1.509255 2.204547 7 H 2.632586 2.450747 3.701719 2.135592 3.069048 8 H 3.249965 3.591865 4.146882 2.138058 2.493277 9 C 3.505729 3.753582 4.400459 2.542704 2.951626 10 H 4.381620 4.456893 5.347811 3.463010 3.932273 11 H 3.371346 3.492499 4.204333 2.749408 3.276228 12 C 4.218710 4.767047 4.893934 3.071548 2.929757 13 H 3.944420 4.662389 4.410970 2.891626 2.485778 14 C 5.463979 6.002192 6.143385 4.248954 4.009035 15 H 6.022873 6.424606 6.813922 4.816433 4.740210 16 H 6.140314 6.790999 6.695097 4.919673 4.471633 6 7 8 9 10 6 C 0.000000 7 H 1.085078 0.000000 8 H 1.085346 1.753404 0.000000 9 C 1.553252 2.161082 2.157236 0.000000 10 H 2.163502 2.433750 2.493615 1.085251 0.000000 11 H 2.155146 2.488090 3.040355 1.086329 1.754421 12 C 2.544972 3.462412 2.758496 1.507179 2.134144 13 H 2.923428 3.907733 3.244636 2.199473 3.069081 14 C 3.538701 4.407539 3.430626 2.502713 2.630624 15 H 3.807723 4.503435 3.585748 2.765002 2.448563 16 H 4.428080 5.370133 4.257375 3.484588 3.700621 11 12 13 14 15 11 H 0.000000 12 C 2.133633 0.000000 13 H 2.500821 1.076523 0.000000 14 C 3.231192 1.315157 2.069549 0.000000 15 H 3.567331 2.094166 3.041565 1.075018 0.000000 16 H 4.128245 2.091933 2.413402 1.073625 1.822319 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 -2.715616 -0.376312 -0.215467 2 1 0 -3.153629 0.550943 -0.538598 3 1 0 -3.323361 -1.252515 -0.340166 4 6 0 -1.511997 -0.431983 0.312573 5 1 0 -1.118120 -1.380637 0.633559 6 6 0 -0.603925 0.758920 0.499673 7 1 0 -1.166235 1.675069 0.351777 8 1 0 -0.212810 0.769971 1.512038 9 6 0 0.594572 0.745462 -0.488262 10 1 0 1.158439 1.664975 -0.368590 11 1 0 0.199278 0.727964 -1.499968 12 6 0 1.502153 -0.439377 -0.278403 13 1 0 1.081313 -1.399170 -0.524560 14 6 0 2.734309 -0.369753 0.176109 15 1 0 3.198252 0.567465 0.425193 16 1 0 3.339896 -1.245810 0.311977 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9163708 1.6603147 1.5540018 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 216.5820022180 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) = -231.691487461 A.U. after 13 cycles Convg = 0.1770D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001691122 -0.000170959 -0.001169255 2 1 0.000450396 -0.000114342 0.000352392 3 1 0.000349992 0.000108873 0.000318286 4 6 0.000676310 0.000720297 0.000156248 5 1 -0.000128427 -0.000338123 -0.000069081 6 6 0.000506047 -0.000264774 -0.001006534 7 1 -0.000414333 0.000490790 0.000241588 8 1 -0.000054048 0.000158694 0.000116859 9 6 -0.000720353 -0.002086167 0.000285483 10 1 0.000143221 0.000547867 0.000199631 11 1 0.000394977 0.000182155 -0.000273915 12 6 -0.001453087 0.001368895 0.000734038 13 1 0.000567157 -0.000304733 -0.000000077 14 6 0.002087688 -0.000558097 0.000653017 15 1 -0.000417474 0.000002877 -0.000328748 16 1 -0.000296944 0.000256749 -0.000209931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002087688 RMS 0.000705825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001374945 RMS 0.000428913 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= 9.73D-01 RLast= 4.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00171 0.00239 0.00270 0.01255 0.01260 Eigenvalues --- 0.02648 0.02682 0.02707 0.02867 0.03969 Eigenvalues --- 0.04108 0.05357 0.05366 0.09100 0.09580 Eigenvalues --- 0.12719 0.13115 0.14763 0.15983 0.16000 Eigenvalues --- 0.16001 0.16011 0.16072 0.20823 0.21818 Eigenvalues --- 0.22016 0.24303 0.27396 0.28582 0.32036 Eigenvalues --- 0.36948 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37252 0.37905 Eigenvalues --- 0.54053 0.614971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.73752865D-05. Quartic linear search produced a step of 0.18217. Iteration 1 RMS(Cart)= 0.03507638 RMS(Int)= 0.00048429 Iteration 2 RMS(Cart)= 0.00077434 RMS(Int)= 0.00000966 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03185 -0.00024 -0.00016 -0.00065 -0.00081 2.03104 R2 2.02883 -0.00008 -0.00001 -0.00032 -0.00033 2.02849 R3 2.48600 0.00099 -0.00067 0.00329 0.00262 2.48862 R4 2.03364 -0.00036 -0.00014 -0.00093 -0.00107 2.03258 R5 2.85208 0.00032 0.00005 0.00147 0.00152 2.85360 R6 2.05050 -0.00032 -0.00003 -0.00111 -0.00114 2.04936 R7 2.05101 -0.00004 -0.00001 -0.00027 -0.00028 2.05073 R8 2.93522 0.00125 0.00081 0.00316 0.00397 2.93920 R9 2.05083 -0.00038 -0.00016 -0.00125 -0.00141 2.04942 R10 2.05287 -0.00051 -0.00020 -0.00179 -0.00199 2.05087 R11 2.84816 0.00124 0.00010 0.00525 0.00534 2.85350 R12 2.03433 -0.00054 -0.00007 -0.00130 -0.00136 2.03297 R13 2.48529 0.00137 -0.00078 0.00389 0.00311 2.48840 R14 2.03149 -0.00013 -0.00011 -0.00027 -0.00038 2.03111 R15 2.02886 -0.00009 -0.00004 -0.00040 -0.00043 2.02842 A1 2.02452 0.00061 0.00097 0.00418 0.00512 2.02964 A2 2.12921 -0.00032 -0.00053 -0.00193 -0.00249 2.12672 A3 2.12940 -0.00029 -0.00044 -0.00211 -0.00258 2.12683 A4 2.08506 0.00020 -0.00013 0.00156 0.00143 2.08648 A5 2.17348 -0.00036 0.00006 -0.00218 -0.00212 2.17136 A6 2.02460 0.00016 0.00009 0.00061 0.00070 2.02530 A7 1.91509 -0.00071 -0.00024 -0.00546 -0.00570 1.90939 A8 1.91823 -0.00023 0.00011 -0.00030 -0.00019 1.91804 A9 1.95904 0.00090 -0.00021 0.00273 0.00252 1.96157 A10 1.88103 0.00026 0.00091 0.00248 0.00339 1.88442 A11 1.89704 0.00003 0.00087 0.00002 0.00090 1.89794 A12 1.89158 -0.00026 -0.00140 0.00061 -0.00079 1.89079 A13 1.90014 -0.00003 -0.00005 -0.00295 -0.00303 1.89711 A14 1.88780 -0.00001 -0.00043 0.00329 0.00287 1.89066 A15 1.96372 0.00026 -0.00125 -0.00123 -0.00249 1.96122 A16 1.88116 0.00013 0.00091 0.00203 0.00295 1.88411 A17 1.91542 -0.00043 -0.00002 -0.00495 -0.00498 1.91044 A18 1.91360 0.00009 0.00092 0.00403 0.00495 1.91855 A19 2.01933 0.00081 0.00059 0.00504 0.00562 2.02495 A20 2.17812 -0.00092 -0.00041 -0.00556 -0.00599 2.17213 A21 2.08573 0.00011 -0.00017 0.00051 0.00032 2.08605 A22 2.13006 -0.00042 -0.00076 -0.00257 -0.00336 2.12670 A23 2.12821 -0.00016 -0.00027 -0.00129 -0.00158 2.12664 A24 2.02487 0.00057 0.00103 0.00397 0.00498 2.02985 D1 3.12816 0.00024 -0.00043 0.01056 0.01013 3.13829 D2 -0.02434 0.00023 0.00069 0.00951 0.01020 -0.01413 D3 -0.00210 -0.00014 0.00140 -0.00462 -0.00322 -0.00532 D4 3.12859 -0.00015 0.00252 -0.00567 -0.00315 3.12544 D5 0.22514 0.00012 -0.01774 -0.00711 -0.02485 0.20030 D6 2.29064 -0.00013 -0.01670 -0.00756 -0.02426 2.26638 D7 -1.88608 -0.00002 -0.01854 -0.00518 -0.02372 -1.90979 D8 -2.92701 0.00011 -0.01665 -0.00812 -0.02478 -2.95179 D9 -0.86151 -0.00014 -0.01562 -0.00857 -0.02419 -0.88570 D10 1.24496 -0.00003 -0.01746 -0.00619 -0.02364 1.22131 D11 3.05314 0.00002 0.00658 -0.01285 -0.00627 3.04686 D12 1.01355 -0.00012 0.00576 -0.01547 -0.00971 1.00384 D13 -1.10283 -0.00038 0.00570 -0.02200 -0.01630 -1.11913 D14 0.93156 0.00032 0.00642 -0.00776 -0.00135 0.93021 D15 -1.10803 0.00018 0.00560 -0.01038 -0.00478 -1.11281 D16 3.05878 -0.00009 0.00553 -0.01691 -0.01137 3.04741 D17 -1.10826 0.00013 0.00562 -0.01105 -0.00543 -1.11369 D18 3.13533 0.00000 0.00480 -0.01367 -0.00887 3.12647 D19 1.01896 -0.00027 0.00474 -0.02020 -0.01546 1.00350 D20 1.18334 0.00017 0.02318 0.02651 0.04967 1.23302 D21 -1.95471 0.00025 0.02546 0.03158 0.05704 -1.89767 D22 -2.98131 -0.00001 0.02226 0.01843 0.04069 -2.94062 D23 0.16382 0.00007 0.02454 0.02351 0.04806 0.21188 D24 -0.91823 -0.00005 0.02391 0.02036 0.04426 -0.87397 D25 2.22691 0.00003 0.02619 0.02544 0.05163 2.27853 D26 -0.01450 0.00010 -0.00568 0.00404 -0.00163 -0.01613 D27 3.13700 -0.00025 -0.00278 -0.01028 -0.01305 3.12395 D28 3.13076 0.00018 -0.00331 0.00929 0.00597 3.13673 D29 -0.00093 -0.00017 -0.00041 -0.00503 -0.00545 -0.00638 Item Value Threshold Converged? Maximum Force 0.001375 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.129961 0.001800 NO RMS Displacement 0.035041 0.001200 NO Predicted change in Energy=-5.108084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.132526 0.512622 0.254775 2 1 0 -4.538670 -0.353401 -0.235329 3 1 0 -4.817823 1.316809 0.444264 4 6 0 -2.865038 0.582313 0.605335 5 1 0 -2.497090 1.468479 1.091363 6 6 0 -1.856971 -0.520282 0.385424 7 1 0 -2.281536 -1.270549 -0.272547 8 1 0 -0.969347 -0.119119 -0.092954 9 6 0 -1.429110 -1.205558 1.714507 10 1 0 -0.783318 -2.044868 1.480698 11 1 0 -2.318757 -1.593212 2.200383 12 6 0 -0.707005 -0.258530 2.642854 13 1 0 -1.309345 0.509049 3.096017 14 6 0 0.581509 -0.313746 2.908662 15 1 0 1.217239 -1.067118 2.480281 16 1 0 1.055363 0.391984 3.564089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074780 0.000000 3 H 1.073432 1.824658 0.000000 4 C 1.316919 2.093639 2.092558 0.000000 5 H 2.070795 3.040955 2.414030 1.075593 0.000000 6 C 2.502421 2.757661 3.484970 1.510058 2.205283 7 H 2.623725 2.436638 3.693372 2.131724 3.067408 8 H 3.244336 3.579837 4.142615 2.138518 2.501414 9 C 3.520144 3.767944 4.411262 2.547279 2.946076 10 H 4.388717 4.461892 5.352784 3.464375 3.928385 11 H 3.392592 3.521056 4.218709 2.752364 3.261239 12 C 4.246385 4.793182 4.920804 3.084737 2.931568 13 H 4.005374 4.719135 4.471431 2.937524 2.519898 14 C 5.472487 6.008534 6.155059 4.241098 3.994580 15 H 6.005701 6.404251 6.800768 4.785502 4.706866 16 H 6.154697 6.803263 6.714382 4.915281 4.460173 6 7 8 9 10 6 C 0.000000 7 H 1.084473 0.000000 8 H 1.085198 1.754960 0.000000 9 C 1.555355 2.163155 2.158390 0.000000 10 H 2.162572 2.432713 2.493892 1.084507 0.000000 11 H 2.158356 2.494170 3.041916 1.085276 1.754855 12 C 2.546944 3.464519 2.751890 1.510008 2.132471 13 H 2.950717 3.931838 3.267985 2.205173 3.067320 14 C 3.515049 4.385497 3.384188 2.502782 2.626522 15 H 3.760083 4.456554 3.507335 2.758394 2.440777 16 H 4.406567 5.349644 4.211251 3.485068 3.695878 11 12 13 14 15 11 H 0.000000 12 C 2.138902 0.000000 13 H 2.498114 1.075801 0.000000 14 C 3.248113 1.316803 2.070608 0.000000 15 H 3.585860 2.093552 3.040898 1.074818 0.000000 16 H 4.145526 2.092316 2.413428 1.073395 1.824781 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 2.730589 -0.362279 0.193824 2 1 0 3.167590 0.576775 0.480807 3 1 0 3.342248 -1.233435 0.332450 4 6 0 1.511612 -0.439998 -0.298445 5 1 0 1.111985 -1.399131 -0.576401 6 6 0 0.595201 0.743343 -0.498869 7 1 0 1.158784 1.661059 -0.371384 8 1 0 0.194812 0.733707 -1.507457 9 6 0 -0.596512 0.745738 0.500604 10 1 0 -1.158372 1.664038 0.369475 11 1 0 -0.195976 0.739792 1.509246 12 6 0 -1.513694 -0.437607 0.304152 13 1 0 -1.118489 -1.394636 0.596140 14 6 0 -2.727667 -0.363516 -0.200575 15 1 0 -3.161031 0.573219 -0.500503 16 1 0 -3.338724 -1.235471 -0.336521 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9551131 1.6541150 1.5521622 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 216.4305968754 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) = -231.691525557 A.U. after 12 cycles Convg = 0.6532D-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 0.000542657 -0.000110118 0.000615755 2 1 0.000073072 0.000095360 -0.000203687 3 1 0.000029947 0.000047403 -0.000112917 4 6 -0.000496739 -0.000138822 -0.000199531 5 1 0.000026828 0.000105638 -0.000041825 6 6 -0.000309082 0.000095309 0.000094894 7 1 0.000005593 -0.000075696 -0.000111025 8 1 -0.000003864 -0.000021687 0.000030508 9 6 0.000165672 0.000001636 -0.000087619 10 1 0.000099227 -0.000076113 0.000085274 11 1 0.000091100 0.000052570 -0.000015909 12 6 0.000253205 0.000037616 0.000161328 13 1 0.000047571 -0.000035502 -0.000013534 14 6 -0.000473897 0.000203462 -0.000482475 15 1 -0.000053043 -0.000086658 0.000152099 16 1 0.000001754 -0.000094398 0.000128664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615755 RMS 0.000200648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000702801 RMS 0.000135225 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 4 5 6 Trust test= 7.46D-01 RLast= 1.40D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00176 0.00239 0.00281 0.01253 0.01263 Eigenvalues --- 0.02678 0.02685 0.02707 0.03009 0.03964 Eigenvalues --- 0.04366 0.05290 0.05364 0.09129 0.09569 Eigenvalues --- 0.12729 0.12873 0.14343 0.15978 0.16000 Eigenvalues --- 0.16001 0.16008 0.16071 0.20588 0.21717 Eigenvalues --- 0.22021 0.24385 0.27554 0.28554 0.32165 Eigenvalues --- 0.36857 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37249 0.37289 0.37949 Eigenvalues --- 0.54019 0.626741000.000001000.000001000.00000 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=-6.18635243D-06. Quartic linear search produced a step of -0.19759. Iteration 1 RMS(Cart)= 0.00646850 RMS(Int)= 0.00001512 Iteration 2 RMS(Cart)= 0.00002384 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03104 -0.00001 0.00016 -0.00020 -0.00004 2.03100 R2 2.02849 0.00000 0.00007 -0.00008 -0.00001 2.02848 R3 2.48862 -0.00070 -0.00052 -0.00044 -0.00096 2.48766 R4 2.03258 0.00008 0.00021 -0.00009 0.00012 2.03270 R5 2.85360 -0.00011 -0.00030 0.00002 -0.00028 2.85332 R6 2.04936 0.00012 0.00023 0.00001 0.00024 2.04959 R7 2.05073 -0.00002 0.00006 -0.00008 -0.00002 2.05071 R8 2.93920 -0.00003 -0.00079 0.00103 0.00024 2.93943 R9 2.04942 0.00010 0.00028 -0.00007 0.00021 2.04963 R10 2.05087 -0.00010 0.00039 -0.00064 -0.00025 2.05062 R11 2.85350 -0.00013 -0.00106 0.00098 -0.00008 2.85342 R12 2.03297 -0.00006 0.00027 -0.00052 -0.00025 2.03272 R13 2.48840 -0.00056 -0.00061 -0.00003 -0.00064 2.48775 R14 2.03111 -0.00003 0.00007 -0.00015 -0.00008 2.03104 R15 2.02842 0.00002 0.00009 -0.00005 0.00004 2.02846 A1 2.02964 0.00001 -0.00101 0.00115 0.00013 2.02977 A2 2.12672 -0.00002 0.00049 -0.00067 -0.00018 2.12654 A3 2.12683 0.00001 0.00051 -0.00047 0.00004 2.12686 A4 2.08648 -0.00004 -0.00028 0.00018 -0.00010 2.08639 A5 2.17136 0.00003 0.00042 -0.00036 0.00005 2.17141 A6 2.02530 0.00001 -0.00014 0.00020 0.00006 2.02536 A7 1.90939 0.00009 0.00113 -0.00055 0.00057 1.90996 A8 1.91804 0.00001 0.00004 -0.00075 -0.00072 1.91732 A9 1.96157 -0.00013 -0.00050 0.00051 0.00001 1.96158 A10 1.88442 -0.00003 -0.00067 0.00049 -0.00018 1.88424 A11 1.89794 0.00007 -0.00018 0.00099 0.00081 1.89875 A12 1.89079 -0.00001 0.00016 -0.00066 -0.00050 1.89029 A13 1.89711 0.00016 0.00060 0.00085 0.00145 1.89857 A14 1.89066 0.00000 -0.00057 0.00031 -0.00026 1.89041 A15 1.96122 -0.00011 0.00049 -0.00043 0.00006 1.96128 A16 1.88411 -0.00002 -0.00058 0.00058 0.00000 1.88411 A17 1.91044 -0.00001 0.00098 -0.00130 -0.00031 1.91013 A18 1.91855 -0.00002 -0.00098 0.00006 -0.00092 1.91764 A19 2.02495 0.00009 -0.00111 0.00165 0.00054 2.02549 A20 2.17213 -0.00014 0.00118 -0.00186 -0.00067 2.17146 A21 2.08605 0.00005 -0.00006 0.00021 0.00015 2.08620 A22 2.12670 -0.00002 0.00066 -0.00082 -0.00016 2.12654 A23 2.12664 0.00004 0.00031 -0.00011 0.00020 2.12683 A24 2.02985 -0.00002 -0.00098 0.00094 -0.00005 2.02980 D1 3.13829 -0.00022 -0.00200 -0.00457 -0.00657 3.13172 D2 -0.01413 -0.00019 -0.00202 -0.00269 -0.00471 -0.01884 D3 -0.00532 0.00009 0.00064 0.00088 0.00151 -0.00381 D4 3.12544 0.00013 0.00062 0.00275 0.00338 3.12881 D5 0.20030 -0.00001 0.00491 -0.00631 -0.00140 0.19889 D6 2.26638 0.00002 0.00479 -0.00650 -0.00171 2.26468 D7 -1.90979 -0.00008 0.00469 -0.00751 -0.00283 -1.91262 D8 -2.95179 0.00002 0.00490 -0.00449 0.00040 -2.95139 D9 -0.88570 0.00005 0.00478 -0.00468 0.00010 -0.88561 D10 1.22131 -0.00005 0.00467 -0.00570 -0.00103 1.22029 D11 3.04686 0.00009 0.00124 0.00690 0.00815 3.05501 D12 1.00384 0.00003 0.00192 0.00558 0.00750 1.01134 D13 -1.11913 0.00012 0.00322 0.00557 0.00879 -1.11034 D14 0.93021 0.00001 0.00027 0.00659 0.00686 0.93707 D15 -1.11281 -0.00005 0.00094 0.00527 0.00621 -1.10660 D16 3.04741 0.00004 0.00225 0.00526 0.00750 3.05491 D17 -1.11369 0.00001 0.00107 0.00584 0.00691 -1.10678 D18 3.12647 -0.00005 0.00175 0.00451 0.00627 3.13273 D19 1.00350 0.00004 0.00305 0.00450 0.00756 1.01106 D20 1.23302 -0.00009 -0.00982 0.00048 -0.00933 1.22369 D21 -1.89767 -0.00011 -0.01127 0.00032 -0.01095 -1.90862 D22 -2.94062 0.00004 -0.00804 0.00038 -0.00767 -2.94829 D23 0.21188 0.00001 -0.00950 0.00021 -0.00928 0.20260 D24 -0.87397 0.00000 -0.00875 0.00034 -0.00841 -0.88238 D25 2.27853 -0.00003 -0.01020 0.00018 -0.01003 2.26851 D26 -0.01613 -0.00014 0.00032 -0.00297 -0.00265 -0.01877 D27 3.12395 0.00015 0.00258 0.00208 0.00466 3.12861 D28 3.13673 -0.00017 -0.00118 -0.00314 -0.00432 3.13241 D29 -0.00638 0.00012 0.00108 0.00191 0.00299 -0.00339 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.020878 0.001800 NO RMS Displacement 0.006470 0.001200 NO Predicted change in Energy=-5.529934D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.132690 0.514040 0.260072 2 1 0 -4.540907 -0.349428 -0.232763 3 1 0 -4.815209 1.320645 0.449272 4 6 0 -2.864428 0.581243 0.606383 5 1 0 -2.492935 1.467362 1.089937 6 6 0 -1.859177 -0.523004 0.382921 7 1 0 -2.287270 -1.273431 -0.272784 8 1 0 -0.973414 -0.122931 -0.099776 9 6 0 -1.425175 -1.206820 1.710912 10 1 0 -0.774922 -2.042775 1.476937 11 1 0 -2.311938 -1.599018 2.198118 12 6 0 -0.707540 -0.256268 2.639055 13 1 0 -1.311612 0.512805 3.087040 14 6 0 0.579219 -0.311829 2.911516 15 1 0 1.215600 -1.069200 2.491329 16 1 0 1.049973 0.393484 3.569654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074758 0.000000 3 H 1.073424 1.824707 0.000000 4 C 1.316410 2.093059 2.092115 0.000000 5 H 2.070336 3.040468 2.413490 1.075657 0.000000 6 C 2.501882 2.756967 3.484475 1.509909 2.205239 7 H 2.623846 2.436034 3.693382 2.132103 3.067776 8 H 3.242877 3.577148 4.140623 2.137862 2.500678 9 C 3.520928 3.771045 4.412726 2.547274 2.945670 10 H 4.392343 4.469132 5.356549 3.465454 3.927136 11 H 3.396495 3.526891 4.224839 2.755432 3.265503 12 C 4.240824 4.790690 4.914748 3.079829 2.925458 13 H 3.993773 4.710931 4.459329 2.927384 2.509008 14 C 5.469397 6.008626 6.150404 4.239094 3.990213 15 H 6.007443 6.409065 6.800884 4.787861 4.706515 16 H 6.150436 6.802075 6.707963 4.913121 4.455829 6 7 8 9 10 6 C 0.000000 7 H 1.084598 0.000000 8 H 1.085187 1.754936 0.000000 9 C 1.555482 2.163954 2.158123 0.000000 10 H 2.163836 2.437336 2.492233 1.084617 0.000000 11 H 2.158180 2.492382 3.041512 1.085144 1.754833 12 C 2.547069 3.465397 2.754934 1.509966 2.132292 13 H 2.947030 3.928226 3.267160 2.205388 3.067810 14 C 3.519114 4.391036 3.393262 2.502010 2.624479 15 H 3.768020 4.466781 3.521510 2.757115 2.437011 16 H 4.411165 5.355383 4.222025 3.484573 3.693923 11 12 13 14 15 11 H 0.000000 12 C 2.138105 0.000000 13 H 2.500126 1.075671 0.000000 14 C 3.244161 1.316462 2.070283 0.000000 15 H 3.579135 2.093120 3.040463 1.074778 0.000000 16 H 4.141693 2.092139 2.413346 1.073416 1.824736 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 2.728079 -0.366217 0.196117 2 1 0 3.168711 0.571309 0.482461 3 1 0 3.338110 -1.239157 0.330567 4 6 0 1.510226 -0.438983 -0.298328 5 1 0 1.109009 -1.396070 -0.581255 6 6 0 0.597651 0.747410 -0.497083 7 1 0 1.162866 1.663584 -0.364762 8 1 0 0.200789 0.742006 -1.507085 9 6 0 -0.598146 0.748330 0.497699 10 1 0 -1.163031 1.664502 0.363803 11 1 0 -0.201420 0.744606 1.507715 12 6 0 -1.510851 -0.438274 0.300370 13 1 0 -1.111085 -1.394691 0.587633 14 6 0 -2.727072 -0.366660 -0.198377 15 1 0 -3.166185 0.570049 -0.489759 16 1 0 -3.337080 -1.239778 -0.331708 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9360829 1.6563523 1.5525567 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 216.4628001242 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) = -231.691529941 A.U. after 9 cycles Convg = 0.9073D-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 0.000057855 0.000102196 -0.000128750 2 1 -0.000046094 -0.000036585 0.000081245 3 1 -0.000031329 -0.000025500 0.000026492 4 6 0.000006813 -0.000061149 -0.000024570 5 1 -0.000004078 -0.000010033 0.000045389 6 6 -0.000009263 0.000022357 0.000100047 7 1 0.000027736 -0.000033589 0.000003483 8 1 0.000032905 -0.000012354 -0.000009273 9 6 0.000018416 0.000116410 -0.000078568 10 1 -0.000008570 0.000004906 -0.000018385 11 1 -0.000041042 -0.000009017 0.000020847 12 6 0.000063949 -0.000049191 -0.000019545 13 1 -0.000013577 0.000006648 -0.000026731 14 6 -0.000120984 -0.000090853 0.000104842 15 1 0.000029360 0.000051648 -0.000039230 16 1 0.000037902 0.000024108 -0.000037293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128750 RMS 0.000053239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113973 RMS 0.000031395 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 4 5 6 7 Trust test= 7.93D-01 RLast= 3.41D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00182 0.00240 0.00273 0.01256 0.01276 Eigenvalues --- 0.02679 0.02686 0.02708 0.03652 0.03965 Eigenvalues --- 0.04662 0.05336 0.05374 0.09088 0.09606 Eigenvalues --- 0.12724 0.12997 0.14535 0.15969 0.15999 Eigenvalues --- 0.16001 0.16006 0.16059 0.20566 0.21679 Eigenvalues --- 0.21957 0.24609 0.27499 0.28538 0.32085 Eigenvalues --- 0.36898 0.37183 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37249 0.37290 0.37913 Eigenvalues --- 0.54088 0.612641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.42572311D-07. Quartic linear search produced a step of -0.17290. Iteration 1 RMS(Cart)= 0.00181212 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03100 0.00001 0.00001 0.00003 0.00003 2.03103 R2 2.02848 0.00001 0.00000 0.00002 0.00002 2.02850 R3 2.48766 0.00002 0.00017 -0.00026 -0.00009 2.48756 R4 2.03270 0.00001 -0.00002 0.00007 0.00005 2.03274 R5 2.85332 -0.00001 0.00005 -0.00011 -0.00007 2.85325 R6 2.04959 0.00001 -0.00004 0.00010 0.00006 2.04965 R7 2.05071 0.00003 0.00000 0.00006 0.00006 2.05077 R8 2.93943 -0.00011 -0.00004 -0.00033 -0.00038 2.93906 R9 2.04963 0.00000 -0.00004 0.00006 0.00003 2.04966 R10 2.05062 0.00005 0.00004 0.00009 0.00013 2.05075 R11 2.85342 -0.00005 0.00001 -0.00027 -0.00025 2.85317 R12 2.03272 0.00000 0.00004 -0.00002 0.00002 2.03274 R13 2.48775 -0.00005 0.00011 -0.00030 -0.00019 2.48756 R14 2.03104 0.00000 0.00001 -0.00002 -0.00001 2.03103 R15 2.02846 0.00001 -0.00001 0.00004 0.00003 2.02849 A1 2.02977 -0.00003 -0.00002 -0.00022 -0.00024 2.02953 A2 2.12654 0.00001 0.00003 0.00007 0.00011 2.12665 A3 2.12686 0.00002 -0.00001 0.00015 0.00014 2.12701 A4 2.08639 -0.00002 0.00002 -0.00014 -0.00013 2.08626 A5 2.17141 0.00005 -0.00001 0.00023 0.00022 2.17163 A6 2.02536 -0.00003 -0.00001 -0.00009 -0.00010 2.02525 A7 1.90996 0.00003 -0.00010 0.00041 0.00031 1.91027 A8 1.91732 0.00002 0.00012 0.00007 0.00020 1.91752 A9 1.96158 -0.00001 0.00000 -0.00006 -0.00006 1.96152 A10 1.88424 0.00000 0.00003 -0.00018 -0.00015 1.88409 A11 1.89875 -0.00003 -0.00014 -0.00011 -0.00025 1.89849 A12 1.89029 0.00000 0.00009 -0.00015 -0.00006 1.89023 A13 1.89857 -0.00003 -0.00025 0.00022 -0.00003 1.89854 A14 1.89041 -0.00001 0.00004 -0.00019 -0.00015 1.89026 A15 1.96128 0.00005 -0.00001 0.00024 0.00023 1.96151 A16 1.88411 0.00001 0.00000 -0.00002 -0.00002 1.88409 A17 1.91013 0.00000 0.00005 0.00006 0.00012 1.91025 A18 1.91764 -0.00001 0.00016 -0.00032 -0.00016 1.91747 A19 2.02549 -0.00003 -0.00009 -0.00015 -0.00024 2.02524 A20 2.17146 0.00003 0.00012 0.00008 0.00019 2.17165 A21 2.08620 0.00001 -0.00003 0.00007 0.00005 2.08625 A22 2.12654 0.00001 0.00003 0.00009 0.00012 2.12666 A23 2.12683 0.00002 -0.00003 0.00017 0.00014 2.12697 A24 2.02980 -0.00003 0.00001 -0.00026 -0.00025 2.02955 D1 3.13172 0.00009 0.00114 0.00138 0.00251 3.13424 D2 -0.01884 0.00007 0.00081 0.00059 0.00141 -0.01743 D3 -0.00381 -0.00003 -0.00026 0.00002 -0.00024 -0.00405 D4 3.12881 -0.00004 -0.00058 -0.00076 -0.00135 3.12747 D5 0.19889 0.00000 0.00024 0.00222 0.00246 0.20136 D6 2.26468 0.00002 0.00029 0.00229 0.00259 2.26726 D7 -1.91262 0.00002 0.00049 0.00212 0.00261 -1.91001 D8 -2.95139 -0.00002 -0.00007 0.00146 0.00139 -2.95000 D9 -0.88561 0.00000 -0.00002 0.00153 0.00152 -0.88409 D10 1.22029 0.00001 0.00018 0.00136 0.00154 1.22182 D11 3.05501 -0.00001 -0.00141 0.00126 -0.00015 3.05486 D12 1.01134 0.00000 -0.00130 0.00126 -0.00003 1.01131 D13 -1.11034 0.00000 -0.00152 0.00165 0.00013 -1.11021 D14 0.93707 -0.00002 -0.00119 0.00086 -0.00033 0.93674 D15 -1.10660 -0.00001 -0.00107 0.00087 -0.00021 -1.10681 D16 3.05491 -0.00001 -0.00130 0.00125 -0.00005 3.05486 D17 -1.10678 0.00000 -0.00119 0.00121 0.00002 -1.10677 D18 3.13273 0.00002 -0.00108 0.00122 0.00014 3.13287 D19 1.01106 0.00001 -0.00131 0.00160 0.00029 1.01135 D20 1.22369 0.00000 0.00161 -0.00347 -0.00186 1.22183 D21 -1.90862 0.00001 0.00189 -0.00337 -0.00147 -1.91009 D22 -2.94829 -0.00001 0.00133 -0.00298 -0.00166 -2.94995 D23 0.20260 0.00000 0.00161 -0.00288 -0.00128 0.20132 D24 -0.88238 -0.00001 0.00145 -0.00316 -0.00171 -0.88408 D25 2.26851 0.00000 0.00173 -0.00306 -0.00133 2.26718 D26 -0.01877 0.00005 0.00046 0.00072 0.00118 -0.01759 D27 3.12861 -0.00005 -0.00081 -0.00031 -0.00112 3.12749 D28 3.13241 0.00006 0.00075 0.00083 0.00158 3.13399 D29 -0.00339 -0.00004 -0.00052 -0.00021 -0.00072 -0.00411 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.008246 0.001800 NO RMS Displacement 0.001812 0.001200 NO Predicted change in Energy=-4.715160D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.132572 0.513751 0.261203 2 1 0 -4.541912 -0.351046 -0.228399 3 1 0 -4.815262 1.320015 0.451290 4 6 0 -2.863776 0.581672 0.605224 5 1 0 -2.491915 1.468292 1.087630 6 6 0 -1.858554 -0.522599 0.381982 7 1 0 -2.286289 -1.273232 -0.273771 8 1 0 -0.972523 -0.122740 -0.100471 9 6 0 -1.425085 -1.206378 1.709934 10 1 0 -0.774932 -2.042474 1.476116 11 1 0 -2.312183 -1.598464 2.196774 12 6 0 -0.707868 -0.256183 2.638548 13 1 0 -1.311954 0.513811 3.084955 14 6 0 0.578341 -0.312652 2.912923 15 1 0 1.215037 -1.070050 2.493272 16 1 0 1.049025 0.393151 3.570614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074775 0.000000 3 H 1.073434 1.824594 0.000000 4 C 1.316362 2.093091 2.092163 0.000000 5 H 2.070238 3.040462 2.413474 1.075682 0.000000 6 C 2.501953 2.757245 3.484559 1.509875 2.205161 7 H 2.624551 2.437277 3.694096 2.132320 3.067840 8 H 3.243739 3.578970 4.141573 2.137999 2.500304 9 C 3.519681 3.768731 4.411365 2.547025 2.946056 10 H 4.391361 4.467263 5.355453 3.465236 3.927395 11 H 3.394364 3.522671 4.222516 2.755046 3.266114 12 C 4.239477 4.788347 4.913164 3.079666 2.926086 13 H 3.991173 4.707326 4.456380 2.926059 2.508515 14 C 5.468754 6.007193 6.149487 4.239512 3.991232 15 H 6.007286 6.408348 6.800486 4.788489 4.707495 16 H 6.149447 6.800360 6.706647 4.913154 4.456388 6 7 8 9 10 6 C 0.000000 7 H 1.084628 0.000000 8 H 1.085219 1.754892 0.000000 9 C 1.555283 2.163614 2.157928 0.000000 10 H 2.163651 2.436809 2.491997 1.084632 0.000000 11 H 2.157947 2.491995 3.041346 1.085213 1.754888 12 C 2.546988 3.465169 2.755009 1.509832 2.132271 13 H 2.946011 3.927326 3.266091 2.205115 3.067792 14 C 3.519688 4.391337 3.394376 2.501928 2.624508 15 H 3.768848 4.467336 3.522828 2.757254 2.437250 16 H 4.411348 5.355412 4.222518 3.484515 3.694050 11 12 13 14 15 11 H 0.000000 12 C 2.137922 0.000000 13 H 2.500206 1.075681 0.000000 14 C 3.243657 1.316360 2.070230 0.000000 15 H 3.578884 2.093096 3.040459 1.074775 0.000000 16 H 4.141459 2.092141 2.413430 1.073433 1.824605 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 -2.727267 -0.366646 -0.197069 2 1 0 -3.166794 0.570093 -0.487720 3 1 0 -3.336902 -1.239843 -0.331720 4 6 0 -1.510390 -0.438468 0.299782 5 1 0 -1.109629 -1.395157 0.584786 6 6 0 -0.597715 0.747984 0.497465 7 1 0 -1.162590 1.664302 0.364449 8 1 0 -0.200573 0.743518 1.507395 9 6 0 0.597725 0.747968 -0.497437 10 1 0 1.162642 1.664274 -0.364476 11 1 0 0.200618 0.743445 -1.507374 12 6 0 1.510359 -0.438458 -0.299735 13 1 0 1.109578 -1.395141 -0.584731 14 6 0 2.727268 -0.366661 0.197036 15 1 0 3.166919 0.570086 0.487474 16 1 0 3.336855 -1.239894 0.331665 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9330938 1.6567248 1.5529035 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 216.4738998009 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) = -231.691530310 A.U. after 13 cycles Convg = 0.5546D-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 -0.000075346 -0.000019487 0.000017014 2 1 0.000000897 0.000007193 -0.000020410 3 1 0.000003714 0.000004622 -0.000013941 4 6 0.000052282 -0.000014474 0.000035965 5 1 0.000008718 0.000004321 -0.000021798 6 6 0.000024767 0.000008800 0.000000393 7 1 0.000001885 0.000007016 0.000005091 8 1 -0.000001411 0.000003296 -0.000009351 9 6 -0.000028278 -0.000010617 0.000005250 10 1 -0.000008357 0.000009402 -0.000003509 11 1 -0.000005630 -0.000009896 0.000003592 12 6 -0.000044335 0.000023937 -0.000022204 13 1 -0.000004730 -0.000011438 0.000008617 14 6 0.000072428 0.000014934 -0.000003736 15 1 0.000002202 -0.000006882 0.000008499 16 1 0.000001195 -0.000010727 0.000010528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075346 RMS 0.000021922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077391 RMS 0.000015345 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 4 5 6 7 8 Trust test= 7.83D-01 RLast= 7.61D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00174 0.00238 0.00290 0.01254 0.01339 Eigenvalues --- 0.02679 0.02688 0.02692 0.03954 0.04321 Eigenvalues --- 0.04989 0.05282 0.05354 0.09117 0.09619 Eigenvalues --- 0.12721 0.12853 0.14286 0.15944 0.15998 Eigenvalues --- 0.16002 0.16005 0.16067 0.20477 0.21600 Eigenvalues --- 0.21789 0.24287 0.27574 0.28590 0.32294 Eigenvalues --- 0.36824 0.37153 0.37225 0.37230 0.37230 Eigenvalues --- 0.37231 0.37235 0.37250 0.37297 0.37974 Eigenvalues --- 0.54073 0.644291000.000001000.000001000.00000 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=-9.08468094D-08. Quartic linear search produced a step of -0.17800. Iteration 1 RMS(Cart)= 0.00075318 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03103 0.00000 -0.00001 0.00002 0.00001 2.03104 R2 2.02850 0.00000 0.00000 0.00000 0.00000 2.02849 R3 2.48756 0.00007 0.00002 0.00009 0.00011 2.48767 R4 2.03274 0.00000 -0.00001 0.00001 0.00000 2.03274 R5 2.85325 -0.00001 0.00001 -0.00002 -0.00001 2.85324 R6 2.04965 -0.00001 -0.00001 -0.00001 -0.00002 2.04963 R7 2.05077 0.00000 -0.00001 0.00002 0.00001 2.05077 R8 2.93906 0.00000 0.00007 -0.00012 -0.00005 2.93900 R9 2.04966 -0.00001 -0.00001 -0.00002 -0.00003 2.04963 R10 2.05075 0.00001 -0.00002 0.00006 0.00003 2.05079 R11 2.85317 0.00002 0.00004 -0.00002 0.00003 2.85320 R12 2.03274 0.00000 0.00000 0.00001 0.00000 2.03275 R13 2.48756 0.00008 0.00003 0.00006 0.00010 2.48766 R14 2.03103 0.00000 0.00000 0.00000 0.00000 2.03103 R15 2.02849 0.00000 -0.00001 0.00001 0.00000 2.02850 A1 2.02953 0.00000 0.00004 -0.00007 -0.00003 2.02950 A2 2.12665 0.00000 -0.00002 0.00004 0.00002 2.12667 A3 2.12701 0.00000 -0.00003 0.00003 0.00000 2.12701 A4 2.08626 0.00000 0.00002 -0.00001 0.00001 2.08627 A5 2.17163 0.00000 -0.00004 0.00006 0.00002 2.17165 A6 2.02525 -0.00001 0.00002 -0.00004 -0.00002 2.02523 A7 1.91027 -0.00001 -0.00006 0.00000 -0.00006 1.91022 A8 1.91752 0.00000 -0.00004 0.00011 0.00007 1.91759 A9 1.96152 0.00001 0.00001 0.00001 0.00002 1.96154 A10 1.88409 0.00000 0.00003 -0.00006 -0.00004 1.88405 A11 1.89849 -0.00001 0.00005 -0.00015 -0.00010 1.89839 A12 1.89023 0.00001 0.00001 0.00009 0.00010 1.89033 A13 1.89854 -0.00001 0.00000 -0.00014 -0.00013 1.89840 A14 1.89026 0.00000 0.00003 0.00003 0.00006 1.89032 A15 1.96151 0.00002 -0.00004 0.00010 0.00006 1.96158 A16 1.88409 0.00000 0.00000 -0.00003 -0.00003 1.88406 A17 1.91025 -0.00001 -0.00002 -0.00002 -0.00004 1.91021 A18 1.91747 0.00000 0.00003 0.00005 0.00008 1.91755 A19 2.02524 0.00000 0.00004 -0.00008 -0.00004 2.02520 A20 2.17165 0.00000 -0.00003 0.00006 0.00002 2.17168 A21 2.08625 0.00000 -0.00001 0.00003 0.00002 2.08627 A22 2.12666 0.00000 -0.00002 0.00004 0.00001 2.12667 A23 2.12697 0.00000 -0.00002 0.00005 0.00003 2.12700 A24 2.02955 -0.00001 0.00004 -0.00009 -0.00004 2.02951 D1 3.13424 -0.00002 -0.00045 -0.00018 -0.00063 3.13361 D2 -0.01743 -0.00001 -0.00025 0.00028 0.00003 -0.01741 D3 -0.00405 0.00001 0.00004 -0.00006 -0.00002 -0.00407 D4 3.12747 0.00002 0.00024 0.00039 0.00063 3.12810 D5 0.20136 0.00000 -0.00044 0.00090 0.00046 0.20182 D6 2.26726 -0.00001 -0.00046 0.00089 0.00043 2.26769 D7 -1.91001 0.00000 -0.00046 0.00108 0.00062 -1.90939 D8 -2.95000 0.00001 -0.00025 0.00134 0.00110 -2.94890 D9 -0.88409 0.00000 -0.00027 0.00133 0.00106 -0.88303 D10 1.22182 0.00001 -0.00027 0.00152 0.00125 1.22307 D11 3.05486 -0.00001 0.00003 -0.00098 -0.00095 3.05391 D12 1.01131 0.00000 0.00001 -0.00088 -0.00088 1.01043 D13 -1.11021 -0.00001 -0.00002 -0.00103 -0.00106 -1.11127 D14 0.93674 0.00000 0.00006 -0.00088 -0.00082 0.93592 D15 -1.10681 0.00001 0.00004 -0.00079 -0.00075 -1.10756 D16 3.05486 -0.00001 0.00001 -0.00094 -0.00093 3.05393 D17 -1.10677 0.00000 0.00000 -0.00077 -0.00078 -1.10755 D18 3.13287 0.00001 -0.00002 -0.00068 -0.00070 3.13216 D19 1.01135 -0.00001 -0.00005 -0.00083 -0.00088 1.01047 D20 1.22183 0.00001 0.00033 0.00036 0.00069 1.22252 D21 -1.91009 0.00000 0.00026 -0.00012 0.00015 -1.90994 D22 -2.94995 0.00000 0.00030 0.00024 0.00053 -2.94941 D23 0.20132 -0.00001 0.00023 -0.00024 -0.00001 0.20131 D24 -0.88408 0.00000 0.00030 0.00022 0.00052 -0.88356 D25 2.26718 -0.00001 0.00024 -0.00026 -0.00002 2.26716 D26 -0.01759 0.00000 -0.00021 0.00036 0.00015 -0.01744 D27 3.12749 0.00002 0.00020 0.00033 0.00053 3.12802 D28 3.13399 -0.00001 -0.00028 -0.00013 -0.00041 3.13357 D29 -0.00411 0.00001 0.00013 -0.00017 -0.00004 -0.00415 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001863 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-6.359944D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.132974 0.513211 0.261114 2 1 0 -4.541974 -0.351889 -0.228246 3 1 0 -4.815889 1.319447 0.450505 4 6 0 -2.864143 0.581778 0.605102 5 1 0 -2.492519 1.468915 1.086735 6 6 0 -1.858426 -0.522085 0.382117 7 1 0 -2.285707 -1.272805 -0.273815 8 1 0 -0.972374 -0.121930 -0.100063 9 6 0 -1.425272 -1.205928 1.710105 10 1 0 -0.775512 -2.042293 1.476223 11 1 0 -2.312515 -1.597670 2.196996 12 6 0 -0.707490 -0.256068 2.638648 13 1 0 -1.311301 0.513874 3.085519 14 6 0 0.578773 -0.313124 2.912897 15 1 0 1.215120 -1.070725 2.493077 16 1 0 1.049779 0.392165 3.570909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074780 0.000000 3 H 1.073433 1.824581 0.000000 4 C 1.316419 2.093159 2.092216 0.000000 5 H 2.070293 3.040521 2.413541 1.075680 0.000000 6 C 2.502008 2.757343 3.484610 1.509868 2.205140 7 H 2.624576 2.437397 3.694081 2.132267 3.067719 8 H 3.243955 3.579295 4.141654 2.138049 2.500024 9 C 3.519469 3.768344 4.411394 2.547013 2.946590 10 H 4.390859 4.466421 5.355188 3.465109 3.927900 11 H 3.393748 3.521967 4.222165 2.754707 3.266347 12 C 4.240094 4.788688 4.914180 3.080333 2.927513 13 H 3.992380 4.708272 4.458069 2.927183 2.510481 14 C 5.469492 6.007523 6.150694 4.240335 3.992914 15 H 6.007713 6.408311 6.801330 4.789113 4.708944 16 H 6.150636 6.801095 6.708416 4.914342 4.458519 6 7 8 9 10 6 C 0.000000 7 H 1.084618 0.000000 8 H 1.085223 1.754863 0.000000 9 C 1.555254 2.163506 2.157980 0.000000 10 H 2.163516 2.436274 2.492233 1.084618 0.000000 11 H 2.157977 2.492220 3.041425 1.085230 1.754874 12 C 2.547028 3.465106 2.754759 1.509846 2.132242 13 H 2.946343 3.927698 3.266045 2.205101 3.067718 14 C 3.519723 4.391055 3.394192 2.502000 2.624528 15 H 3.768798 4.466801 3.522743 2.757353 2.437325 16 H 4.411565 5.355324 4.222492 3.484591 3.694047 11 12 13 14 15 11 H 0.000000 12 C 2.138003 0.000000 13 H 2.500104 1.075682 0.000000 14 C 3.243781 1.316411 2.070291 0.000000 15 H 3.579042 2.093152 3.040517 1.074777 0.000000 16 H 4.141510 2.092203 2.413528 1.073434 1.824584 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 -2.727560 -0.366181 -0.197296 2 1 0 -3.166640 0.570719 -0.488123 3 1 0 -3.337755 -1.239056 -0.331496 4 6 0 -1.510766 -0.438497 0.299838 5 1 0 -1.110691 -1.395262 0.585545 6 6 0 -0.597611 0.747555 0.497655 7 1 0 -1.162201 1.664080 0.364925 8 1 0 -0.200306 0.742792 1.507524 9 6 0 0.597546 0.747456 -0.497542 10 1 0 1.162160 1.663991 -0.364989 11 1 0 0.200227 0.742505 -1.507412 12 6 0 1.510683 -0.438557 -0.299581 13 1 0 1.110373 -1.395413 -0.584664 14 6 0 2.727704 -0.366139 0.196962 15 1 0 3.167028 0.570849 0.487124 16 1 0 3.337833 -1.239031 0.331351 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9378870 1.6562461 1.5526508 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 216.4667876218 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) = -231.691530345 A.U. after 8 cycles Convg = 0.2438D-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 0.000003161 -0.000002987 0.000001277 2 1 0.000003610 0.000000437 -0.000002648 3 1 0.000001580 -0.000002297 0.000008642 4 6 0.000005170 0.000015910 -0.000029281 5 1 -0.000000919 -0.000001912 0.000009282 6 6 -0.000010779 -0.000009815 0.000005076 7 1 -0.000003863 0.000001965 -0.000002883 8 1 -0.000007010 0.000004756 0.000001292 9 6 0.000007012 -0.000011594 -0.000005597 10 1 0.000002478 -0.000002734 0.000003159 11 1 0.000006785 0.000003733 -0.000000975 12 6 -0.000012116 -0.000005391 0.000026345 13 1 0.000002437 0.000007597 -0.000006405 14 6 0.000005551 0.000002900 -0.000003254 15 1 -0.000001202 -0.000002368 -0.000001150 16 1 -0.000001894 0.000001801 -0.000002880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029281 RMS 0.000007955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013077 RMS 0.000004601 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 4 5 6 7 8 9 Trust test= 5.48D-01 RLast= 3.72D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00180 0.00240 0.00314 0.01256 0.01664 Eigenvalues --- 0.02674 0.02682 0.02837 0.03959 0.04606 Eigenvalues --- 0.05046 0.05347 0.05394 0.09095 0.09695 Eigenvalues --- 0.12711 0.12858 0.14416 0.15894 0.15996 Eigenvalues --- 0.16001 0.16003 0.16058 0.20439 0.21468 Eigenvalues --- 0.21841 0.24446 0.27556 0.28468 0.32243 Eigenvalues --- 0.36842 0.37119 0.37221 0.37229 0.37230 Eigenvalues --- 0.37230 0.37239 0.37249 0.37317 0.38015 Eigenvalues --- 0.54142 0.621081000.000001000.000001000.00000 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=-1.03920608D-08. Quartic linear search produced a step of -0.31126. Iteration 1 RMS(Cart)= 0.00029337 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R2 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R3 2.48767 -0.00001 -0.00003 0.00004 0.00000 2.48767 R4 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R5 2.85324 0.00000 0.00000 -0.00001 -0.00001 2.85323 R6 2.04963 0.00000 0.00001 -0.00001 0.00000 2.04963 R7 2.05077 0.00000 0.00000 0.00000 -0.00001 2.05077 R8 2.93900 0.00001 0.00002 0.00003 0.00004 2.93905 R9 2.04963 0.00000 0.00001 -0.00001 0.00000 2.04963 R10 2.05079 -0.00001 -0.00001 0.00000 -0.00001 2.05077 R11 2.85320 0.00001 -0.00001 0.00004 0.00003 2.85323 R12 2.03275 0.00000 0.00000 0.00000 0.00000 2.03275 R13 2.48766 0.00000 -0.00003 0.00005 0.00002 2.48767 R14 2.03103 0.00000 0.00000 0.00000 0.00000 2.03104 R15 2.02850 0.00000 0.00000 0.00000 0.00000 2.02849 A1 2.02950 0.00000 0.00001 0.00001 0.00002 2.02952 A2 2.12667 0.00000 -0.00001 0.00000 -0.00001 2.12666 A3 2.12701 0.00000 0.00000 -0.00001 -0.00002 2.12699 A4 2.08627 0.00000 0.00000 0.00002 0.00001 2.08628 A5 2.17165 0.00000 -0.00001 -0.00001 -0.00001 2.17163 A6 2.02523 0.00000 0.00001 -0.00001 0.00000 2.02523 A7 1.91022 0.00000 0.00002 -0.00003 -0.00001 1.91020 A8 1.91759 -0.00001 -0.00002 -0.00004 -0.00007 1.91753 A9 1.96154 0.00000 -0.00001 0.00002 0.00001 1.96155 A10 1.88405 0.00000 0.00001 0.00000 0.00001 1.88407 A11 1.89839 0.00001 0.00003 0.00002 0.00005 1.89844 A12 1.89033 0.00000 -0.00003 0.00003 0.00000 1.89033 A13 1.89840 0.00001 0.00004 -0.00001 0.00003 1.89843 A14 1.89032 0.00000 -0.00002 0.00002 0.00001 1.89032 A15 1.96158 -0.00001 -0.00002 -0.00001 -0.00003 1.96155 A16 1.88406 0.00000 0.00001 -0.00001 0.00000 1.88406 A17 1.91021 0.00000 0.00001 -0.00001 0.00000 1.91021 A18 1.91755 0.00000 -0.00002 0.00001 -0.00002 1.91753 A19 2.02520 0.00000 0.00001 0.00001 0.00002 2.02522 A20 2.17168 -0.00001 -0.00001 -0.00002 -0.00003 2.17165 A21 2.08627 0.00000 -0.00001 0.00001 0.00000 2.08627 A22 2.12667 0.00000 0.00000 -0.00001 -0.00001 2.12666 A23 2.12700 0.00000 -0.00001 0.00000 -0.00001 2.12699 A24 2.02951 0.00000 0.00001 0.00000 0.00002 2.02952 D1 3.13361 0.00000 0.00019 -0.00013 0.00006 3.13367 D2 -0.01741 -0.00001 -0.00001 -0.00029 -0.00030 -0.01770 D3 -0.00407 0.00000 0.00001 0.00004 0.00005 -0.00402 D4 3.12810 -0.00001 -0.00020 -0.00012 -0.00031 3.12779 D5 0.20182 0.00001 -0.00014 -0.00013 -0.00028 0.20154 D6 2.26769 0.00000 -0.00013 -0.00017 -0.00031 2.26738 D7 -1.90939 0.00000 -0.00019 -0.00015 -0.00034 -1.90973 D8 -2.94890 0.00000 -0.00034 -0.00028 -0.00062 -2.94952 D9 -0.88303 -0.00001 -0.00033 -0.00032 -0.00065 -0.88368 D10 1.22307 -0.00001 -0.00039 -0.00030 -0.00069 1.22239 D11 3.05391 0.00000 0.00030 -0.00006 0.00023 3.05414 D12 1.01043 0.00000 0.00027 -0.00006 0.00021 1.01064 D13 -1.11127 0.00001 0.00033 -0.00009 0.00024 -1.11102 D14 0.93592 0.00000 0.00026 -0.00005 0.00020 0.93612 D15 -1.10756 0.00000 0.00023 -0.00005 0.00018 -1.10738 D16 3.05393 0.00000 0.00029 -0.00007 0.00021 3.05415 D17 -1.10755 0.00000 0.00024 -0.00008 0.00016 -1.10739 D18 3.13216 -0.00001 0.00022 -0.00008 0.00014 3.13230 D19 1.01047 0.00000 0.00027 -0.00011 0.00017 1.01064 D20 1.22252 -0.00001 -0.00021 0.00003 -0.00019 1.22234 D21 -1.90994 0.00000 -0.00005 0.00018 0.00014 -1.90981 D22 -2.94941 0.00000 -0.00017 0.00000 -0.00016 -2.94958 D23 0.20131 0.00000 0.00000 0.00016 0.00016 0.20147 D24 -0.88356 0.00000 -0.00016 0.00000 -0.00017 -0.88373 D25 2.26716 0.00000 0.00001 0.00015 0.00016 2.26732 D26 -0.01744 0.00000 -0.00005 -0.00016 -0.00021 -0.01766 D27 3.12802 -0.00001 -0.00016 -0.00004 -0.00020 3.12782 D28 3.13357 0.00000 0.00013 0.00000 0.00012 3.13370 D29 -0.00415 0.00000 0.00001 0.00012 0.00014 -0.00401 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001108 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-1.412991D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5099 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5553 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5098 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2817 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8492 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8687 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5343 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4263 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0373 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.4473 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.87 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3878 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9483 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7697 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3079 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7706 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3073 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.39 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9488 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4469 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8675 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0355 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4279 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5346 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8494 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.868 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2822 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.5426 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.9973 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2332 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2269 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 11.5633 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 129.929 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -109.4002 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -168.9595 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -50.5939 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 70.0769 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 174.9759 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 57.8934 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -63.6708 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 53.6242 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -63.4584 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 174.9774 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -63.4577 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 179.4597 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 57.8956 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 70.0453 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -109.4317 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -168.9889 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 11.534 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -50.6244 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 129.8986 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.9995 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.2222 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.5405 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.2378 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.132974 0.513211 0.261114 2 1 0 -4.541974 -0.351889 -0.228246 3 1 0 -4.815889 1.319447 0.450505 4 6 0 -2.864143 0.581778 0.605102 5 1 0 -2.492519 1.468915 1.086735 6 6 0 -1.858426 -0.522085 0.382117 7 1 0 -2.285707 -1.272805 -0.273815 8 1 0 -0.972374 -0.121930 -0.100063 9 6 0 -1.425272 -1.205928 1.710105 10 1 0 -0.775512 -2.042293 1.476223 11 1 0 -2.312515 -1.597670 2.196996 12 6 0 -0.707490 -0.256068 2.638648 13 1 0 -1.311301 0.513874 3.085519 14 6 0 0.578773 -0.313124 2.912897 15 1 0 1.215120 -1.070725 2.493077 16 1 0 1.049779 0.392165 3.570909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074780 0.000000 3 H 1.073433 1.824581 0.000000 4 C 1.316419 2.093159 2.092216 0.000000 5 H 2.070293 3.040521 2.413541 1.075680 0.000000 6 C 2.502008 2.757343 3.484610 1.509868 2.205140 7 H 2.624576 2.437397 3.694081 2.132267 3.067719 8 H 3.243955 3.579295 4.141654 2.138049 2.500024 9 C 3.519469 3.768344 4.411394 2.547013 2.946590 10 H 4.390859 4.466421 5.355188 3.465109 3.927900 11 H 3.393748 3.521967 4.222165 2.754707 3.266347 12 C 4.240094 4.788688 4.914180 3.080333 2.927513 13 H 3.992380 4.708272 4.458069 2.927183 2.510481 14 C 5.469492 6.007523 6.150694 4.240335 3.992914 15 H 6.007713 6.408311 6.801330 4.789113 4.708944 16 H 6.150636 6.801095 6.708416 4.914342 4.458519 6 7 8 9 10 6 C 0.000000 7 H 1.084618 0.000000 8 H 1.085223 1.754863 0.000000 9 C 1.555254 2.163506 2.157980 0.000000 10 H 2.163516 2.436274 2.492233 1.084618 0.000000 11 H 2.157977 2.492220 3.041425 1.085230 1.754874 12 C 2.547028 3.465106 2.754759 1.509846 2.132242 13 H 2.946343 3.927698 3.266045 2.205101 3.067718 14 C 3.519723 4.391055 3.394192 2.502000 2.624528 15 H 3.768798 4.466801 3.522743 2.757353 2.437325 16 H 4.411565 5.355324 4.222492 3.484591 3.694047 11 12 13 14 15 11 H 0.000000 12 C 2.138003 0.000000 13 H 2.500104 1.075682 0.000000 14 C 3.243781 1.316411 2.070291 0.000000 15 H 3.579042 2.093152 3.040517 1.074777 0.000000 16 H 4.141510 2.092203 2.413528 1.073434 1.824584 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 -2.727560 -0.366181 -0.197296 2 1 0 -3.166640 0.570719 -0.488123 3 1 0 -3.337755 -1.239056 -0.331496 4 6 0 -1.510766 -0.438497 0.299838 5 1 0 -1.110691 -1.395262 0.585545 6 6 0 -0.597611 0.747555 0.497655 7 1 0 -1.162201 1.664080 0.364925 8 1 0 -0.200306 0.742792 1.507524 9 6 0 0.597546 0.747456 -0.497542 10 1 0 1.162160 1.663991 -0.364989 11 1 0 0.200227 0.742505 -1.507412 12 6 0 1.510683 -0.438557 -0.299581 13 1 0 1.110373 -1.395413 -0.584664 14 6 0 2.727704 -0.366139 0.196962 15 1 0 3.167028 0.570849 0.487124 16 1 0 3.337833 -1.239031 0.331351 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9378870 1.6562461 1.5526508 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16801 -11.16784 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77537 -0.73716 -0.65879 -0.64043 -0.61206 Alpha occ. eigenvalues -- -0.56500 -0.55838 -0.53463 -0.50901 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18513 0.18928 0.28325 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33534 0.34622 0.36224 0.37545 Alpha virt. eigenvalues -- 0.38048 0.39772 0.45088 0.49787 0.52812 Alpha virt. eigenvalues -- 0.58397 0.61658 0.85083 0.89121 0.94309 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01038 1.02239 1.03409 Alpha virt. eigenvalues -- 1.09213 1.09386 1.11380 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20942 1.28294 1.30802 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37780 1.39427 1.41407 1.43202 Alpha virt. eigenvalues -- 1.43666 1.45672 1.63143 1.64854 1.67805 Alpha virt. eigenvalues -- 1.72743 1.76913 1.99121 2.09027 2.35755 Alpha virt. eigenvalues -- 2.49757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196563 0.399738 0.396483 0.541309 -0.041781 -0.081030 2 H 0.399738 0.469891 -0.021694 -0.054864 0.002280 -0.001877 3 H 0.396483 -0.021694 0.466161 -0.051305 -0.001997 0.002588 4 C 0.541309 -0.054864 -0.051305 5.292919 0.398318 0.269568 5 H -0.041781 0.002280 -0.001997 0.398318 0.454056 -0.038319 6 C -0.081030 -0.001877 0.002588 0.269568 -0.038319 5.452953 7 H 0.001128 0.002309 0.000060 -0.050734 0.002159 0.391616 8 H 0.001477 0.000056 -0.000060 -0.046015 -0.000704 0.382238 9 C 0.000615 0.000052 -0.000067 -0.089730 -0.000597 0.249668 10 H -0.000035 -0.000002 0.000001 0.003777 -0.000032 -0.039397 11 H 0.001360 0.000085 -0.000012 -0.000138 0.000241 -0.048029 12 C 0.000114 0.000000 0.000002 0.000243 0.001725 -0.089718 13 H 0.000110 0.000000 -0.000002 0.001728 0.000275 -0.000600 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000615 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 7 8 9 10 11 12 1 C 0.001128 0.001477 0.000615 -0.000035 0.001360 0.000114 2 H 0.002309 0.000056 0.000052 -0.000002 0.000085 0.000000 3 H 0.000060 -0.000060 -0.000067 0.000001 -0.000012 0.000002 4 C -0.050734 -0.046015 -0.089730 0.003777 -0.000138 0.000243 5 H 0.002159 -0.000704 -0.000597 -0.000032 0.000241 0.001725 6 C 0.391616 0.382238 0.249668 -0.039397 -0.048029 -0.089718 7 H 0.496405 -0.022053 -0.039399 -0.002240 -0.000591 0.003777 8 H -0.022053 0.503011 -0.048026 -0.000590 0.003401 -0.000137 9 C -0.039399 -0.048026 5.452971 0.391614 0.382236 0.269555 10 H -0.002240 -0.000590 0.391614 0.496415 -0.022052 -0.050740 11 H -0.000591 0.003401 0.382236 -0.022052 0.503023 -0.046026 12 C 0.003777 -0.000137 0.269555 -0.050740 -0.046026 5.292910 13 H -0.000032 0.000242 -0.038325 0.002160 -0.000702 0.398315 14 C -0.000035 0.001359 -0.081024 0.001129 0.001475 0.541324 15 H -0.000002 0.000085 -0.001877 0.002309 0.000056 -0.054864 16 H 0.000001 -0.000012 0.002588 0.000060 -0.000060 -0.051308 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000002 0.000000 0.000000 0.000000 4 C 0.001728 0.000114 0.000000 0.000002 5 H 0.000275 0.000110 0.000000 -0.000002 6 C -0.000600 0.000615 0.000052 -0.000067 7 H -0.000032 -0.000035 -0.000002 0.000001 8 H 0.000242 0.001359 0.000085 -0.000012 9 C -0.038325 -0.081024 -0.001877 0.002588 10 H 0.002160 0.001129 0.002309 0.000060 11 H -0.000702 0.001475 0.000056 -0.000060 12 C 0.398315 0.541324 -0.054864 -0.051308 13 H 0.454059 -0.041779 0.002280 -0.001997 14 C -0.041779 5.196549 0.399739 0.396484 15 H 0.002280 0.399739 0.469890 -0.021694 16 H -0.001997 0.396484 -0.021694 0.466165 Mulliken atomic charges: 1 1 C -0.416051 2 H 0.204027 3 H 0.209843 4 C -0.215190 5 H 0.224268 6 C -0.450261 7 H 0.217632 8 H 0.225729 9 C -0.450256 10 H 0.217622 11 H 0.225731 12 C -0.215170 13 H 0.224270 14 C -0.416059 15 H 0.204026 16 H 0.209841 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002181 2 H 0.000000 3 H 0.000000 4 C 0.009078 5 H 0.000000 6 C -0.006900 7 H 0.000000 8 H 0.000000 9 C -0.006903 10 H 0.000000 11 H 0.000000 12 C 0.009099 13 H 0.000000 14 C -0.002192 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 815.8785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1281 Z= 0.0001 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8385 YY= -36.5661 ZZ= -41.5241 XY= 0.0007 XZ= 2.1781 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1377 YY= 2.4101 ZZ= -2.5479 XY= 0.0007 XZ= 2.1781 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0049 YYY= -1.6786 ZZZ= 0.0007 XYY= 0.0001 XXY= -0.4915 XXZ= -0.0038 XZZ= -0.0030 YZZ= 1.2942 YYZ= 0.0013 XYZ= 0.7516 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4268 YYYY= -147.2778 ZZZZ= -92.3662 XXXY= 0.0110 XXXZ= 35.2081 YYYX= 0.0008 YYYZ= -0.0033 ZZZX= 2.2369 ZZZY= -0.0016 XXYY= -156.3783 XXZZ= -180.4287 YYZZ= -42.6973 XXYZ= -0.0065 YYXZ= 1.9341 ZZXY= 0.0001 N-N= 2.164667876218D+02 E-N=-9.711206950885D+02 KE= 2.312815672309D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|04-Nov-2010|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-4.1329737047,0.5132109 887,0.2611139991|H,-4.5419735176,-0.35188911,-0.2282461587|H,-4.815889 3117,1.3194466862,0.4505051|C,-2.864143438,0.5817778809,0.6051017676|H ,-2.4925191793,1.4689150991,1.0867354658|C,-1.8584259458,-0.5220846662 ,0.3821173495|H,-2.2857065411,-1.272805174,-0.2738146213|H,-0.97237427 62,-0.1219297384,-0.1000630712|C,-1.4252721819,-1.2059278465,1.7101052 778|H,-0.7755116384,-2.0422929076,1.4762225467|H,-2.3125150732,-1.5976 698132,2.196995528|C,-0.7074897684,-0.2560684948,2.6386481734|H,-1.311 3010455,0.5138739195,3.0855186836|C,0.5787727651,-0.3131242233,2.91289 72048|H,1.2151201129,-1.0707248207,2.4930767006|H,1.0497793439,0.39216 50602,3.5709089842||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6915303 |RMSD=2.438e-009|RMSF=7.955e-006|Thermal=0.|Dipole=0.0061006,-0.043616 7,-0.024511|PG=C01 [X(C6H10)]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Nov 04 16:06:49 2010.