Entering Link 1 = C:\G03W\l1.exe PID= 4076. 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 17-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\1_5_hexadiene\anti2_conformation.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 -3.1173 -1.88788 0.3238 H -3.68846 -1.03528 0.41489 H -3.61301 -2.86112 0.25836 C -1.66331 -1.65102 0.27292 H -1.00518 -2.40776 -0.00219 C -1.16933 -0.26961 0.67652 H -1.98833 0.37493 0.6654 H -0.76589 -0.29534 1.66326 C -0.12582 0.25632 -0.33922 H -0.60193 0.34368 -1.28563 H 0.69466 -0.39411 -0.42656 C 0.37411 1.61134 0.19274 H -0.21163 2.49355 0.02378 C 1.55801 1.64288 0.86332 H 1.90784 2.56229 1.27874 H 2.17145 0.75537 0.97941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0303 estimate D2E/DX2 ! ! R2 R(1,3) 1.0942 estimate D2E/DX2 ! ! R3 R(1,4) 1.474 estimate D2E/DX2 ! ! R4 R(4,5) 1.0399 estimate D2E/DX2 ! ! R5 R(4,6) 1.5216 estimate D2E/DX2 ! ! R6 R(6,7) 1.0423 estimate D2E/DX2 ! ! R7 R(6,8) 1.0663 estimate D2E/DX2 ! ! R8 R(6,9) 1.5483 estimate D2E/DX2 ! ! R9 R(9,10) 1.063 estimate D2E/DX2 ! ! R10 R(9,11) 1.0507 estimate D2E/DX2 ! ! R11 R(9,12) 1.5392 estimate D2E/DX2 ! ! R12 R(12,13) 1.0723 estimate D2E/DX2 ! ! R13 R(12,14) 1.361 estimate D2E/DX2 ! ! R14 R(14,15) 1.0678 estimate D2E/DX2 ! ! R15 R(14,16) 1.0851 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.3553 estimate D2E/DX2 ! ! A2 A(2,1,4) 114.6403 estimate D2E/DX2 ! ! A3 A(3,1,4) 125.9969 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.095 estimate D2E/DX2 ! ! A5 A(1,4,6) 117.1912 estimate D2E/DX2 ! ! A6 A(5,4,6) 121.6919 estimate D2E/DX2 ! ! A7 A(4,6,7) 107.6679 estimate D2E/DX2 ! ! A8 A(4,6,8) 110.2654 estimate D2E/DX2 ! ! A9 A(4,6,9) 110.682 estimate D2E/DX2 ! ! A10 A(7,6,8) 108.789 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.2127 estimate D2E/DX2 ! ! A12 A(8,6,9) 111.1168 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.0671 estimate D2E/DX2 ! ! A14 A(6,9,11) 111.7507 estimate D2E/DX2 ! ! A15 A(6,9,12) 106.9309 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.0647 estimate D2E/DX2 ! ! A17 A(10,9,12) 112.385 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.6679 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.4979 estimate D2E/DX2 ! ! A20 A(9,12,14) 118.2448 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.257 estimate D2E/DX2 ! ! A22 A(12,14,15) 119.7763 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.7032 estimate D2E/DX2 ! ! A24 A(15,14,16) 118.5155 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -167.9193 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 13.7547 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 11.0705 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -167.2556 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -16.1566 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 102.3944 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -134.2466 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 165.5281 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -75.921 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 47.438 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 62.0791 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -57.9251 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -176.7205 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -55.6781 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -175.6823 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 65.5223 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -175.0549 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 64.9409 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -53.8545 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -81.1073 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 99.0863 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 37.3157 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -142.4906 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 158.1144 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -21.6919 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -177.4177 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 3.409 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 2.7816 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -176.3917 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 -3.117303 -1.887876 0.323795 2 1 0 -3.688460 -1.035279 0.414887 3 1 0 -3.613007 -2.861120 0.258363 4 6 0 -1.663312 -1.651024 0.272915 5 1 0 -1.005180 -2.407761 -0.002186 6 6 0 -1.169329 -0.269609 0.676515 7 1 0 -1.988326 0.374926 0.665405 8 1 0 -0.765887 -0.295342 1.663259 9 6 0 -0.125824 0.256317 -0.339223 10 1 0 -0.601931 0.343684 -1.285633 11 1 0 0.694664 -0.394110 -0.426560 12 6 0 0.374111 1.611344 0.192740 13 1 0 -0.211631 2.493551 0.023779 14 6 0 1.558012 1.642883 0.863323 15 1 0 1.907841 2.562288 1.278739 16 1 0 2.171445 0.755370 0.979408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.030262 0.000000 3 H 1.094169 1.834090 0.000000 4 C 1.474034 2.121443 2.294745 0.000000 5 H 2.199456 3.042638 2.659734 1.039938 0.000000 6 C 2.556912 2.645887 3.586410 1.521584 2.249283 7 H 2.551776 2.223037 3.643798 2.089056 3.025823 8 H 3.139982 3.263031 4.082039 2.139230 2.700608 9 C 3.739800 3.863842 4.715503 2.525180 2.825628 10 H 3.727897 3.784173 4.660608 2.744897 3.062727 11 H 4.162386 4.508980 5.011116 2.762091 2.669148 12 C 4.944865 4.853704 5.992024 3.847150 4.253663 13 H 5.265913 4.969300 6.347983 4.398517 4.965205 14 C 5.883530 5.907547 6.884145 4.644926 4.871014 15 H 6.779967 6.708749 7.806042 5.613984 5.901513 16 H 5.948733 6.153340 6.859941 4.582055 4.589103 6 7 8 9 10 6 C 0.000000 7 H 1.042260 0.000000 8 H 1.066345 1.714447 0.000000 9 C 1.548297 2.119495 2.173463 0.000000 10 H 2.132626 2.393662 3.021787 1.063016 0.000000 11 H 2.169503 2.997038 2.551530 1.050659 1.721484 12 C 2.480772 2.707997 2.664108 1.539161 2.178350 13 H 2.996382 2.838468 3.282227 2.268116 2.547317 14 C 3.336302 3.771392 3.130035 2.490780 3.312293 15 H 4.225079 4.510084 3.932267 3.474349 4.218669 16 H 3.507577 4.188918 3.193676 2.695419 3.604374 11 12 13 14 15 11 H 0.000000 12 C 2.123237 0.000000 13 H 3.059864 1.072348 0.000000 14 C 2.560959 1.360991 2.135441 0.000000 15 H 3.622173 2.106186 2.464105 1.067828 0.000000 16 H 2.340712 2.140549 3.100573 1.085107 1.850416 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 -3.028004 -0.262974 -0.110602 2 1 0 -2.876184 -1.280163 -0.171574 3 1 0 -4.050248 0.126983 -0.098108 4 6 0 -1.793889 0.538563 -0.025306 5 1 0 -1.824922 1.547381 0.225281 6 6 0 -0.484941 -0.162857 -0.356794 7 1 0 -0.660589 -1.189841 -0.329286 8 1 0 -0.160821 0.104014 -1.337007 9 6 0 0.597205 0.171448 0.698870 10 1 0 0.262254 -0.190798 1.640458 11 1 0 0.765784 1.206091 0.769444 12 6 0 1.898394 -0.509412 0.238054 13 1 0 2.048080 -1.552277 0.437951 14 6 0 2.825746 0.246189 -0.411087 15 1 0 3.718827 -0.209928 -0.777993 16 1 0 2.690757 1.312801 -0.557967 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7641064 1.3796840 1.3670242 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4270749081 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) = -231.650189490 A.U. after 13 cycles Convg = 0.6946D-08 -V/T = 2.0029 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 -- -11.19082 -11.18072 -11.17389 -11.16377 -11.16322 Alpha occ. eigenvalues -- -11.16286 -1.09420 -1.03079 -0.95457 -0.86213 Alpha occ. eigenvalues -- -0.78083 -0.76027 -0.66167 -0.62557 -0.60449 Alpha occ. eigenvalues -- -0.56346 -0.55246 -0.53032 -0.51305 -0.49720 Alpha occ. eigenvalues -- -0.46261 -0.35403 -0.32375 Alpha virt. eigenvalues -- 0.15195 0.17884 0.28218 0.29591 0.30781 Alpha virt. eigenvalues -- 0.32577 0.33327 0.34752 0.36035 0.37953 Alpha virt. eigenvalues -- 0.38641 0.39681 0.43515 0.49269 0.51444 Alpha virt. eigenvalues -- 0.54526 0.57459 0.86484 0.92510 0.93093 Alpha virt. eigenvalues -- 0.94972 0.98324 0.98825 1.00676 1.02087 Alpha virt. eigenvalues -- 1.05484 1.08270 1.09318 1.09988 1.12103 Alpha virt. eigenvalues -- 1.20038 1.20919 1.30276 1.31157 1.33207 Alpha virt. eigenvalues -- 1.35326 1.38682 1.39467 1.40526 1.42524 Alpha virt. eigenvalues -- 1.44520 1.48547 1.57963 1.63257 1.71405 Alpha virt. eigenvalues -- 1.76789 1.77083 1.97039 2.12076 2.22369 Alpha virt. eigenvalues -- 2.52612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221368 0.392682 0.380703 0.544883 -0.029634 -0.079522 2 H 0.392682 0.473112 -0.023159 -0.056901 0.001769 -0.000387 3 H 0.380703 -0.023159 0.462360 -0.031371 -0.000129 0.001750 4 C 0.544883 -0.056901 -0.031371 5.284811 0.391548 0.270059 5 H -0.029634 0.001769 -0.000129 0.391548 0.442248 -0.035892 6 C -0.079522 -0.000387 0.001750 0.270059 -0.035892 5.478753 7 H -0.000480 0.002448 0.000118 -0.049702 0.002134 0.389468 8 H -0.001185 0.000023 -0.000039 -0.044426 0.000169 0.385099 9 C 0.002921 0.000058 -0.000045 -0.083585 -0.000509 0.225214 10 H 0.000235 0.000017 -0.000001 0.001808 0.000251 -0.048138 11 H 0.000033 0.000001 0.000000 -0.001244 0.001435 -0.041115 12 C -0.000088 -0.000002 0.000000 0.005268 -0.000049 -0.098505 13 H 0.000001 0.000000 0.000000 -0.000037 0.000000 0.000648 14 C -0.000001 0.000000 0.000000 -0.000032 0.000004 -0.000610 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000078 16 H 0.000000 0.000000 0.000000 -0.000006 0.000000 0.000245 7 8 9 10 11 12 1 C -0.000480 -0.001185 0.002921 0.000235 0.000033 -0.000088 2 H 0.002448 0.000023 0.000058 0.000017 0.000001 -0.000002 3 H 0.000118 -0.000039 -0.000045 -0.000001 0.000000 0.000000 4 C -0.049702 -0.044426 -0.083585 0.001808 -0.001244 0.005268 5 H 0.002134 0.000169 -0.000509 0.000251 0.001435 -0.000049 6 C 0.389468 0.385099 0.225214 -0.048138 -0.041115 -0.098505 7 H 0.488429 -0.022786 -0.045920 -0.001430 0.003002 0.000058 8 H -0.022786 0.480500 -0.045465 0.003165 -0.000681 0.000588 9 C -0.045920 -0.045465 5.478668 0.383365 0.395051 0.280041 10 H -0.001430 0.003165 0.383365 0.490317 -0.023454 -0.036593 11 H 0.003002 -0.000681 0.395051 -0.023454 0.483738 -0.047180 12 C 0.000058 0.000588 0.280041 -0.036593 -0.047180 5.297378 13 H 0.000603 0.000188 -0.031747 -0.000633 0.001721 0.397501 14 C 0.000328 0.002298 -0.095104 0.002108 0.000515 0.533264 15 H -0.000001 -0.000021 0.002807 -0.000051 0.000075 -0.051138 16 H 0.000003 0.000207 -0.002433 0.000079 0.001805 -0.049967 13 14 15 16 1 C 0.000001 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000037 -0.000032 0.000001 -0.000006 5 H 0.000000 0.000004 0.000000 0.000000 6 C 0.000648 -0.000610 -0.000078 0.000245 7 H 0.000603 0.000328 -0.000001 0.000003 8 H 0.000188 0.002298 -0.000021 0.000207 9 C -0.031747 -0.095104 0.002807 -0.002433 10 H -0.000633 0.002108 -0.000051 0.000079 11 H 0.001721 0.000515 0.000075 0.001805 12 C 0.397501 0.533264 -0.051138 -0.049967 13 H 0.438873 -0.034397 -0.001244 0.001660 14 C -0.034397 5.216649 0.392754 0.398373 15 H -0.001244 0.392754 0.467892 -0.020430 16 H 0.001660 0.398373 -0.020430 0.464893 Mulliken atomic charges: 1 1 C -0.431918 2 H 0.210339 3 H 0.209813 4 C -0.231075 5 H 0.226655 6 C -0.446988 7 H 0.233728 8 H 0.242367 9 C -0.463315 10 H 0.228955 11 H 0.226297 12 C -0.230575 13 H 0.226862 14 C -0.416151 15 H 0.209434 16 H 0.205572 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011766 2 H 0.000000 3 H 0.000000 4 C -0.004420 5 H 0.000000 6 C 0.029107 7 H 0.000000 8 H 0.000000 9 C -0.008063 10 H 0.000000 11 H 0.000000 12 C -0.003713 13 H 0.000000 14 C -0.001145 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 904.7807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1157 Y= -0.0693 Z= 0.0678 Tot= 0.1509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7069 YY= -36.0586 ZZ= -41.9727 XY= -0.1940 XZ= -1.2151 YZ= -0.2613 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4608 YY= 3.1874 ZZ= -2.7266 XY= -0.1940 XZ= -1.2151 YZ= -0.2613 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0024 YYY= -0.0232 ZZZ= 1.0711 XYY= 0.9627 XXY= -1.9283 XXZ= -5.5611 XZZ= 2.7337 YZZ= -0.0964 YYZ= 1.0406 XYZ= -2.4197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.0827 YYYY= -95.8062 ZZZZ= -97.2402 XXXY= -8.4056 XXXZ= -23.1287 YYYX= 0.1256 YYYZ= -0.2903 ZZZX= -1.3277 ZZZY= -1.0928 XXYY= -183.2736 XXZZ= -215.5254 YYZZ= -34.8272 XXYZ= -0.0318 YYXZ= -0.9198 ZZXY= 0.3306 N-N= 2.114270749081D+02 E-N=-9.607174460264D+02 KE= 2.309762633809D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.144478813 -0.016588996 -0.012031524 2 1 -0.026285464 0.025611441 0.011956686 3 1 0.012548297 0.013594911 -0.006796544 4 6 -0.157537812 0.000236166 0.019466730 5 1 0.018889878 -0.020976963 0.000421032 6 6 0.016805677 -0.034328497 -0.031506303 7 1 -0.024578833 0.021714615 0.003813685 8 1 0.008303652 -0.000841437 0.010197125 9 6 -0.013609132 0.035249744 0.026967535 10 1 -0.005355377 0.003217370 -0.014314027 11 1 0.017626260 -0.017268766 -0.000962746 12 6 0.056129986 -0.023201343 0.012006962 13 1 -0.001467419 -0.000091924 0.003065779 14 6 -0.045704666 0.004387282 -0.025770791 15 1 0.005398169 0.001667950 0.003145590 16 1 -0.005642028 0.007618445 0.000340813 ------------------------------------------------------------------- Cartesian Forces: Max 0.157537812 RMS 0.036125189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.132835269 RMS 0.019967129 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00248 0.00480 0.00732 0.01109 Eigenvalues --- 0.01111 0.01223 0.02605 0.02605 0.04215 Eigenvalues --- 0.04596 0.05422 0.05457 0.08277 0.08989 Eigenvalues --- 0.12088 0.12578 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21887 0.21985 Eigenvalues --- 0.22000 0.22001 0.27796 0.28593 0.30214 Eigenvalues --- 0.34335 0.35262 0.35384 0.36935 0.37506 Eigenvalues --- 0.37696 0.38127 0.39785 0.40968 0.41303 Eigenvalues --- 0.42740 0.527481000.000001000.000001000.00000 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=-6.68554854D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.04789575 RMS(Int)= 0.00244683 Iteration 2 RMS(Cart)= 0.00354003 RMS(Int)= 0.00007310 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00007301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94691 0.03682 0.00000 0.05056 0.05056 1.99748 R2 2.06768 -0.01737 0.00000 -0.02874 -0.02874 2.03894 R3 2.78552 -0.13284 0.00000 -0.21491 -0.21491 2.57061 R4 1.96520 0.02711 0.00000 0.03834 0.03834 2.00353 R5 2.87538 -0.00259 0.00000 -0.00476 -0.00476 2.87062 R6 1.96959 0.03270 0.00000 0.04657 0.04657 2.01616 R7 2.01510 0.01260 0.00000 0.01926 0.01926 2.03436 R8 2.92586 0.00597 0.00000 0.01174 0.01174 2.93760 R9 2.00881 0.01541 0.00000 0.02333 0.02333 2.03214 R10 1.98546 0.02454 0.00000 0.03583 0.03583 2.02129 R11 2.90859 -0.00813 0.00000 -0.01564 -0.01564 2.89295 R12 2.02644 0.00024 0.00000 0.00038 0.00038 2.02682 R13 2.57190 -0.05063 0.00000 -0.05782 -0.05782 2.51408 R14 2.01790 0.00443 0.00000 0.00680 0.00680 2.02470 R15 2.05055 -0.00938 0.00000 -0.01514 -0.01514 2.03542 A1 2.08314 -0.00099 0.00000 -0.00292 -0.00295 2.08019 A2 2.00085 0.01373 0.00000 0.04112 0.04109 2.04194 A3 2.19906 -0.01271 0.00000 -0.03799 -0.03802 2.16104 A4 2.11351 -0.00731 0.00000 -0.01633 -0.01634 2.09716 A5 2.04537 0.01752 0.00000 0.04148 0.04147 2.08684 A6 2.12393 -0.01017 0.00000 -0.02490 -0.02492 2.09901 A7 1.87916 -0.00077 0.00000 0.00623 0.00602 1.88518 A8 1.92449 -0.00268 0.00000 -0.00878 -0.00864 1.91585 A9 1.93176 0.00895 0.00000 0.02230 0.02222 1.95399 A10 1.89873 0.00091 0.00000 -0.00191 -0.00192 1.89680 A11 1.88867 -0.00059 0.00000 0.00396 0.00372 1.89239 A12 1.93935 -0.00575 0.00000 -0.02104 -0.02098 1.91837 A13 1.88613 -0.00231 0.00000 -0.00242 -0.00233 1.88380 A14 1.95042 -0.00652 0.00000 -0.01692 -0.01705 1.93337 A15 1.86630 0.01578 0.00000 0.03933 0.03937 1.90566 A16 1.90354 0.00231 0.00000 -0.00004 -0.00018 1.90336 A17 1.96149 -0.00696 0.00000 -0.01949 -0.01958 1.94191 A18 1.89661 -0.00238 0.00000 -0.00062 -0.00055 1.89606 A19 2.08563 -0.00953 0.00000 -0.02227 -0.02229 2.06334 A20 2.06376 0.01995 0.00000 0.04720 0.04718 2.11094 A21 2.13379 -0.01041 0.00000 -0.02490 -0.02492 2.10887 A22 2.09049 0.00604 0.00000 0.01809 0.01808 2.10857 A23 2.12412 -0.00257 0.00000 -0.00767 -0.00768 2.11644 A24 2.06849 -0.00346 0.00000 -0.01033 -0.01033 2.05815 D1 -2.93074 -0.00726 0.00000 -0.06301 -0.06299 -2.99374 D2 0.24006 -0.00824 0.00000 -0.07200 -0.07202 0.16805 D3 0.19322 -0.00568 0.00000 -0.04924 -0.04922 0.14399 D4 -2.91916 -0.00666 0.00000 -0.05823 -0.05825 -2.97741 D5 -0.28199 0.00256 0.00000 0.01721 0.01727 -0.26471 D6 1.78712 0.00170 0.00000 0.01365 0.01363 1.80075 D7 -2.34305 -0.00130 0.00000 -0.00384 -0.00391 -2.34696 D8 2.88901 0.00152 0.00000 0.00800 0.00808 2.89709 D9 -1.32507 0.00065 0.00000 0.00444 0.00444 -1.32063 D10 0.82795 -0.00234 0.00000 -0.01305 -0.01310 0.81485 D11 1.08349 0.00069 0.00000 0.00479 0.00484 1.08833 D12 -1.01098 0.00330 0.00000 0.01669 0.01669 -0.99430 D13 -3.08435 0.00007 0.00000 0.00254 0.00271 -3.08164 D14 -0.97177 -0.00312 0.00000 -0.01785 -0.01790 -0.98967 D15 -3.06623 -0.00052 0.00000 -0.00595 -0.00605 -3.07229 D16 1.14358 -0.00375 0.00000 -0.02010 -0.02003 1.12355 D17 -3.05528 -0.00045 0.00000 -0.00547 -0.00553 -3.06082 D18 1.13343 0.00215 0.00000 0.00643 0.00631 1.13975 D19 -0.93994 -0.00108 0.00000 -0.00772 -0.00766 -0.94760 D20 -1.41559 -0.00005 0.00000 0.00632 0.00649 -1.40910 D21 1.72938 -0.00144 0.00000 -0.00557 -0.00541 1.72397 D22 0.65128 0.00315 0.00000 0.01718 0.01707 0.66835 D23 -2.48693 0.00177 0.00000 0.00529 0.00517 -2.48176 D24 2.75962 -0.00001 0.00000 0.00425 0.00421 2.76383 D25 -0.37860 -0.00140 0.00000 -0.00764 -0.00769 -0.38629 D26 -3.09652 0.00053 0.00000 0.00477 0.00476 -3.09177 D27 0.05950 -0.00046 0.00000 -0.00243 -0.00244 0.05706 D28 0.04855 -0.00090 0.00000 -0.00748 -0.00747 0.04108 D29 -3.07862 -0.00189 0.00000 -0.01468 -0.01467 -3.09328 Item Value Threshold Converged? Maximum Force 0.132835 0.000450 NO RMS Force 0.019967 0.000300 NO Maximum Displacement 0.205802 0.001800 NO RMS Displacement 0.049110 0.001200 NO Predicted change in Energy=-3.298457D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.066795 -1.882443 0.311600 2 1 0 -3.700427 -1.050690 0.466476 3 1 0 -3.504102 -2.860612 0.184692 4 6 0 -1.728308 -1.641729 0.280825 5 1 0 -1.055319 -2.410126 -0.003298 6 6 0 -1.203335 -0.273699 0.681389 7 1 0 -2.025608 0.406081 0.688570 8 1 0 -0.785515 -0.319886 1.672464 9 6 0 -0.137182 0.255337 -0.318581 10 1 0 -0.609514 0.366191 -1.278279 11 1 0 0.675432 -0.434547 -0.406932 12 6 0 0.409118 1.592294 0.189071 13 1 0 -0.167752 2.477944 0.006849 14 6 0 1.563553 1.654005 0.847422 15 1 0 1.921711 2.583827 1.241263 16 1 0 2.169925 0.776295 0.995996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.057019 0.000000 3 H 1.078961 1.842217 0.000000 4 C 1.360307 2.067134 2.156005 0.000000 5 H 2.103247 3.010872 2.496961 1.060224 0.000000 6 C 2.489434 2.623999 3.497478 1.519064 2.248339 7 H 2.542345 2.230813 3.620928 2.109068 3.057968 8 H 3.081846 3.238085 4.007426 2.138407 2.692596 9 C 3.681014 3.875402 4.615038 2.547515 2.836737 10 H 3.690839 3.821709 4.575060 2.777453 3.087435 11 H 4.076390 4.504510 4.868707 2.776377 2.657317 12 C 4.916378 4.893943 5.928041 3.877617 4.266257 13 H 5.245026 5.014211 6.297860 4.413854 4.968009 14 C 5.850956 5.930428 6.819245 4.692467 4.909112 15 H 6.759957 6.739320 7.758717 5.665722 5.945688 16 H 5.912742 6.170843 6.788217 4.642686 4.642636 6 7 8 9 10 6 C 0.000000 7 H 1.066904 0.000000 8 H 1.076539 1.741524 0.000000 9 C 1.554511 2.145514 2.171515 0.000000 10 H 2.145316 2.423924 3.034561 1.075363 0.000000 11 H 2.177173 3.033545 2.543894 1.069620 1.746858 12 C 2.514818 2.753995 2.698895 1.530884 2.166577 13 H 3.016451 2.865133 3.314175 2.246513 2.511217 14 C 3.376282 3.803239 3.177272 2.491653 3.301407 15 H 4.271396 4.541957 3.993313 3.477645 4.203938 16 H 3.546879 4.223040 3.223949 2.705966 3.614664 11 12 13 14 15 11 H 0.000000 12 C 2.129372 0.000000 13 H 3.060193 1.072548 0.000000 14 C 2.593109 1.330396 2.093527 0.000000 15 H 3.657914 2.092410 2.429165 1.071427 0.000000 16 H 2.380726 2.101766 3.055937 1.077096 1.840906 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 -2.985995 -0.233783 -0.092126 2 1 0 -2.891375 -1.280655 -0.203454 3 1 0 -3.971023 0.201132 -0.023370 4 6 0 -1.834276 0.488190 -0.039828 5 1 0 -1.862751 1.519519 0.204356 6 6 0 -0.511378 -0.186707 -0.359217 7 1 0 -0.664648 -1.242214 -0.332809 8 1 0 -0.190757 0.090475 -1.348817 9 6 0 0.590737 0.175795 0.675402 10 1 0 0.274403 -0.187037 1.637011 11 1 0 0.726635 1.235372 0.729404 12 6 0 1.913147 -0.465849 0.247467 13 1 0 2.071657 -1.501692 0.476078 14 6 0 2.837739 0.238823 -0.399466 15 1 0 3.743036 -0.223600 -0.737929 16 1 0 2.704983 1.289881 -0.593860 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4683012 1.3802002 1.3705614 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 212.7889889203 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) = -231.683149281 A.U. after 12 cycles Convg = 0.3698D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.057809996 -0.001917678 -0.005632236 2 1 -0.014659735 0.004626465 0.007842030 3 1 0.002573095 0.005739931 -0.005306282 4 6 -0.063873039 0.000889200 0.007826021 5 1 0.010644308 -0.007425520 0.003600384 6 6 0.010263684 -0.014934822 -0.019853831 7 1 -0.008545207 0.009191917 0.003742790 8 1 0.004054769 -0.000011869 0.004199325 9 6 -0.006203457 0.019133764 0.014652325 10 1 -0.000670342 0.000989792 -0.006504355 11 1 0.005941645 -0.008381712 -0.000869751 12 6 0.020355229 -0.014591555 0.001725135 13 1 -0.002811496 0.000257565 0.001723960 14 6 -0.017513327 0.003619418 -0.009705007 15 1 0.003437815 -0.000001466 0.001036438 16 1 -0.000803937 0.002816570 0.001523055 ------------------------------------------------------------------- Cartesian Forces: Max 0.063873039 RMS 0.015029542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046554998 RMS 0.007864714 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.99D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00248 0.00480 0.00733 0.01109 Eigenvalues --- 0.01128 0.01222 0.02604 0.02605 0.04127 Eigenvalues --- 0.04366 0.05391 0.05421 0.08611 0.09153 Eigenvalues --- 0.12313 0.12703 0.15335 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16114 0.20830 0.21972 Eigenvalues --- 0.22006 0.22213 0.27811 0.28445 0.30213 Eigenvalues --- 0.34351 0.35374 0.36893 0.37501 0.37669 Eigenvalues --- 0.38085 0.39378 0.40041 0.41193 0.41504 Eigenvalues --- 0.43306 0.537981000.000001000.000001000.00000 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=-3.39054684D-03. Quartic linear search produced a step of 0.48466. Iteration 1 RMS(Cart)= 0.07204469 RMS(Int)= 0.00364970 Iteration 2 RMS(Cart)= 0.00426350 RMS(Int)= 0.00010451 Iteration 3 RMS(Cart)= 0.00001855 RMS(Int)= 0.00010314 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99748 0.01358 0.02451 0.00165 0.02616 2.02364 R2 2.03894 -0.00562 -0.01393 0.00324 -0.01069 2.02825 R3 2.57061 -0.04655 -0.10416 0.00849 -0.09567 2.47494 R4 2.00353 0.01117 0.01858 0.00529 0.02387 2.02740 R5 2.87062 -0.00133 -0.00231 -0.00172 -0.00402 2.86659 R6 2.01616 0.01247 0.02257 0.00275 0.02533 2.04148 R7 2.03436 0.00544 0.00934 0.00342 0.01276 2.04712 R8 2.93760 0.00019 0.00569 -0.01094 -0.00525 2.93235 R9 2.03214 0.00620 0.01131 0.00243 0.01374 2.04588 R10 2.02129 0.00999 0.01737 0.00434 0.02171 2.04300 R11 2.89295 -0.00717 -0.00758 -0.02097 -0.02855 2.86440 R12 2.02682 0.00143 0.00018 0.00534 0.00552 2.03235 R13 2.51408 -0.01615 -0.02802 0.00382 -0.02420 2.48989 R14 2.02470 0.00153 0.00330 -0.00030 0.00300 2.02770 R15 2.03542 -0.00254 -0.00734 0.00370 -0.00363 2.03178 A1 2.08019 -0.00525 -0.00143 -0.04384 -0.04548 2.03472 A2 2.04194 0.01183 0.01992 0.05456 0.07427 2.11621 A3 2.16104 -0.00657 -0.01843 -0.01086 -0.02949 2.13155 A4 2.09716 -0.00382 -0.00792 0.00184 -0.00612 2.09104 A5 2.08684 0.01571 0.02010 0.05795 0.07802 2.16486 A6 2.09901 -0.01187 -0.01208 -0.06011 -0.07221 2.02680 A7 1.88518 0.00054 0.00292 0.00986 0.01257 1.89775 A8 1.91585 -0.00052 -0.00419 0.00549 0.00140 1.91725 A9 1.95399 0.00282 0.01077 -0.00336 0.00731 1.96130 A10 1.89680 -0.00030 -0.00093 -0.00915 -0.01011 1.88669 A11 1.89239 0.00021 0.00180 0.00318 0.00473 1.89711 A12 1.91837 -0.00276 -0.01017 -0.00603 -0.01617 1.90220 A13 1.88380 0.00002 -0.00113 0.00790 0.00684 1.89064 A14 1.93337 -0.00355 -0.00826 -0.01006 -0.01853 1.91485 A15 1.90566 0.00632 0.01908 0.00198 0.02105 1.92671 A16 1.90336 0.00023 -0.00009 -0.00984 -0.01000 1.89336 A17 1.94191 -0.00342 -0.00949 -0.00483 -0.01443 1.92748 A18 1.89606 0.00031 -0.00027 0.01447 0.01434 1.91040 A19 2.06334 -0.00650 -0.01080 -0.02093 -0.03175 2.03159 A20 2.11094 0.01098 0.02287 0.02036 0.04321 2.15415 A21 2.10887 -0.00449 -0.01208 0.00066 -0.01144 2.09744 A22 2.10857 0.00307 0.00876 0.00466 0.01341 2.12198 A23 2.11644 0.00026 -0.00372 0.01216 0.00843 2.12487 A24 2.05815 -0.00332 -0.00501 -0.01689 -0.02191 2.03624 D1 -2.99374 -0.00541 -0.03053 -0.06398 -0.09464 -3.08837 D2 0.16805 -0.00591 -0.03490 -0.04518 -0.07997 0.08808 D3 0.14399 -0.00480 -0.02386 -0.10870 -0.13267 0.01132 D4 -2.97741 -0.00530 -0.02823 -0.08989 -0.11800 -3.09541 D5 -0.26471 0.00168 0.00837 0.02655 0.03509 -0.22963 D6 1.80075 0.00134 0.00661 0.02439 0.03107 1.83182 D7 -2.34696 -0.00062 -0.00190 0.01829 0.01640 -2.33056 D8 2.89709 0.00108 0.00392 0.04465 0.04857 2.94565 D9 -1.32063 0.00075 0.00215 0.04249 0.04455 -1.27608 D10 0.81485 -0.00122 -0.00635 0.03638 0.02988 0.84473 D11 1.08833 0.00034 0.00235 -0.01595 -0.01359 1.07473 D12 -0.99430 0.00212 0.00809 -0.00296 0.00509 -0.98921 D13 -3.08164 -0.00008 0.00131 -0.01588 -0.01437 -3.09601 D14 -0.98967 -0.00217 -0.00868 -0.02816 -0.03690 -1.02656 D15 -3.07229 -0.00039 -0.00293 -0.01517 -0.01822 -3.09051 D16 1.12355 -0.00259 -0.00971 -0.02809 -0.03768 1.08588 D17 -3.06082 -0.00035 -0.00268 -0.01549 -0.01825 -3.07907 D18 1.13975 0.00143 0.00306 -0.00250 0.00043 1.14017 D19 -0.94760 -0.00077 -0.00371 -0.01542 -0.01903 -0.96663 D20 -1.40910 0.00005 0.00315 0.03664 0.04002 -1.36908 D21 1.72397 -0.00073 -0.00262 0.04892 0.04650 1.77047 D22 0.66835 0.00200 0.00827 0.04471 0.05292 0.72127 D23 -2.48176 0.00122 0.00251 0.05699 0.05939 -2.42237 D24 2.76383 0.00038 0.00204 0.03890 0.04082 2.80465 D25 -0.38629 -0.00039 -0.00373 0.05118 0.04730 -0.33899 D26 -3.09177 -0.00025 0.00231 -0.03339 -0.03111 -3.12287 D27 0.05706 -0.00062 -0.00118 -0.02237 -0.02358 0.03348 D28 0.04108 -0.00105 -0.00362 -0.02089 -0.02448 0.01660 D29 -3.09328 -0.00143 -0.00711 -0.00988 -0.01696 -3.11024 Item Value Threshold Converged? Maximum Force 0.046555 0.000450 NO RMS Force 0.007865 0.000300 NO Maximum Displacement 0.296237 0.001800 NO RMS Displacement 0.071742 0.001200 NO Predicted change in Energy=-9.137298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.066656 -1.893064 0.280960 2 1 0 -3.805556 -1.143985 0.480090 3 1 0 -3.430012 -2.870783 0.027930 4 6 0 -1.788311 -1.609096 0.302478 5 1 0 -1.069743 -2.365214 0.051560 6 6 0 -1.224805 -0.260636 0.708938 7 1 0 -2.031599 0.457069 0.741262 8 1 0 -0.792745 -0.326162 1.700172 9 6 0 -0.143876 0.250289 -0.280216 10 1 0 -0.603094 0.372322 -1.253006 11 1 0 0.648133 -0.480761 -0.364392 12 6 0 0.433067 1.566568 0.201581 13 1 0 -0.163765 2.443588 0.024765 14 6 0 1.597427 1.669414 0.809639 15 1 0 1.970068 2.614960 1.153791 16 1 0 2.227349 0.813733 0.973974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070862 0.000000 3 H 1.073306 1.824092 0.000000 4 C 1.309682 2.077775 2.088639 0.000000 5 H 2.064754 3.026501 2.413923 1.072854 0.000000 6 C 2.498079 2.737326 3.484189 1.516935 2.210303 7 H 2.608898 2.403853 3.679539 2.126207 3.060415 8 H 3.104837 3.351785 4.028233 2.142573 2.636737 9 C 3.667632 3.991236 4.542547 2.549708 2.794309 10 H 3.681598 3.944436 4.488875 2.783934 3.068185 11 H 4.026255 4.581305 4.743141 2.766607 2.583656 12 C 4.921729 5.038907 5.885883 3.876795 4.211870 13 H 5.224842 5.132314 6.237862 4.374988 4.893475 14 C 5.892743 6.100495 6.819061 4.740154 4.895580 15 H 6.815622 6.923970 7.779576 5.717761 5.937802 16 H 5.986110 6.361802 6.817360 4.737778 4.671977 6 7 8 9 10 6 C 0.000000 7 H 1.080306 0.000000 8 H 1.083289 1.751490 0.000000 9 C 1.551733 2.156310 2.162235 0.000000 10 H 2.153227 2.454570 3.040577 1.082634 0.000000 11 H 2.169882 3.046794 2.522390 1.081109 1.755835 12 C 2.518854 2.756232 2.707548 1.515777 2.148413 13 H 2.984414 2.819296 3.297593 2.214491 2.473025 14 C 3.420559 3.826785 3.238564 2.496765 3.283176 15 H 4.321361 4.565085 4.072084 3.480920 4.176512 16 H 3.625174 4.280187 3.308730 2.741016 3.628456 11 12 13 14 15 11 H 0.000000 12 C 2.134979 0.000000 13 H 3.059810 1.075471 0.000000 14 C 2.627311 1.317591 2.077780 0.000000 15 H 3.692679 2.090024 2.420187 1.073014 0.000000 16 H 2.441488 2.093514 3.045464 1.075174 1.828373 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 -2.995051 -0.199405 -0.053808 2 1 0 -3.040090 -1.261965 -0.179043 3 1 0 -3.926616 0.303131 0.124040 4 6 0 -1.851686 0.439058 -0.072436 5 1 0 -1.828703 1.497029 0.104154 6 6 0 -0.517897 -0.216644 -0.376004 7 1 0 -0.641553 -1.289122 -0.336499 8 1 0 -0.196800 0.048498 -1.376059 9 6 0 0.585874 0.194356 0.634266 10 1 0 0.282850 -0.132161 1.621007 11 1 0 0.687421 1.270626 0.645576 12 6 0 1.911519 -0.433904 0.252773 13 1 0 2.041453 -1.469951 0.510382 14 6 0 2.874510 0.221129 -0.363365 15 1 0 3.795511 -0.257868 -0.634801 16 1 0 2.782912 1.264248 -0.607317 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3441426 1.3657004 1.3560600 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1996721729 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) = -231.690911616 A.U. after 11 cycles Convg = 0.7258D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006594314 -0.002011072 -0.005579541 2 1 -0.003043818 0.000434102 0.003264791 3 1 -0.000171937 0.000175098 -0.000590717 4 6 0.007902556 0.004992240 0.004746960 5 1 0.002701078 -0.002139038 0.001107398 6 6 -0.001609337 -0.004126609 -0.007197627 7 1 -0.001888897 0.002838660 0.002750382 8 1 0.001472074 -0.000432430 0.000639894 9 6 -0.001717368 0.004326488 0.005296106 10 1 0.000767686 -0.000178122 -0.001900190 11 1 0.001069249 -0.002195905 -0.000513006 12 6 0.003713832 -0.004059276 -0.003376115 13 1 -0.001142586 -0.000043117 0.001741799 14 6 -0.001940732 0.002061568 -0.001639806 15 1 0.000772312 -0.000143102 0.000651238 16 1 -0.000289800 0.000500516 0.000598436 ------------------------------------------------------------------- Cartesian Forces: Max 0.007902556 RMS 0.003007596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009927034 RMS 0.001814844 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 8.50D-01 RLast= 3.38D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00247 0.00478 0.00745 0.01117 Eigenvalues --- 0.01232 0.01255 0.02604 0.02613 0.04068 Eigenvalues --- 0.04219 0.05378 0.05394 0.08799 0.09200 Eigenvalues --- 0.12403 0.12753 0.14995 0.15996 0.16000 Eigenvalues --- 0.16000 0.16009 0.16110 0.20169 0.21980 Eigenvalues --- 0.22098 0.22215 0.27830 0.28366 0.30194 Eigenvalues --- 0.34353 0.35398 0.36901 0.37493 0.37569 Eigenvalues --- 0.38028 0.39372 0.40496 0.41173 0.42470 Eigenvalues --- 0.50235 0.583351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.47306684D-03. Quartic linear search produced a step of 0.09781. Iteration 1 RMS(Cart)= 0.06555173 RMS(Int)= 0.00320018 Iteration 2 RMS(Cart)= 0.00456451 RMS(Int)= 0.00075667 Iteration 3 RMS(Cart)= 0.00003436 RMS(Int)= 0.00075590 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00075590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02364 0.00301 0.00256 0.00542 0.00798 2.03162 R2 2.02825 0.00004 -0.00105 0.00094 -0.00010 2.02815 R3 2.47494 0.00993 -0.00936 0.03698 0.02762 2.50256 R4 2.02740 0.00306 0.00233 0.00593 0.00827 2.03567 R5 2.86659 -0.00238 -0.00039 -0.00791 -0.00830 2.85829 R6 2.04148 0.00338 0.00248 0.00672 0.00920 2.05068 R7 2.04712 0.00120 0.00125 0.00233 0.00358 2.05070 R8 2.93235 0.00040 -0.00051 0.00196 0.00144 2.93379 R9 2.04588 0.00136 0.00134 0.00268 0.00402 2.04990 R10 2.04300 0.00231 0.00212 0.00441 0.00653 2.04953 R11 2.86440 -0.00168 -0.00279 -0.00377 -0.00657 2.85784 R12 2.03235 0.00031 0.00054 0.00043 0.00097 2.03331 R13 2.48989 -0.00128 -0.00237 -0.00084 -0.00321 2.48668 R14 2.02770 0.00035 0.00029 0.00075 0.00105 2.02875 R15 2.03178 -0.00048 -0.00036 -0.00115 -0.00150 2.03028 A1 2.03472 -0.00107 -0.00445 -0.00129 -0.00924 2.02548 A2 2.11621 0.00192 0.00726 0.00747 0.01126 2.12747 A3 2.13155 -0.00078 -0.00288 -0.00060 -0.00697 2.12458 A4 2.09104 -0.00041 -0.00060 0.00070 -0.00058 2.09046 A5 2.16486 0.00242 0.00763 0.00525 0.01220 2.17706 A6 2.02680 -0.00200 -0.00706 -0.00392 -0.01166 2.01514 A7 1.89775 0.00117 0.00123 0.01785 0.01899 1.91674 A8 1.91725 0.00019 0.00014 -0.00788 -0.00786 1.90939 A9 1.96130 -0.00121 0.00072 -0.00515 -0.00459 1.95671 A10 1.88669 -0.00065 -0.00099 -0.00669 -0.00758 1.87911 A11 1.89711 0.00092 0.00046 0.01349 0.01386 1.91098 A12 1.90220 -0.00039 -0.00158 -0.01143 -0.01309 1.88910 A13 1.89064 0.00005 0.00067 0.00059 0.00128 1.89192 A14 1.91485 -0.00098 -0.00181 -0.00101 -0.00294 1.91190 A15 1.92671 0.00229 0.00206 0.01208 0.01409 1.94080 A16 1.89336 -0.00026 -0.00098 -0.01052 -0.01149 1.88187 A17 1.92748 -0.00131 -0.00141 -0.00823 -0.00965 1.91783 A18 1.91040 0.00017 0.00140 0.00663 0.00799 1.91839 A19 2.03159 -0.00181 -0.00311 -0.00601 -0.00957 2.02202 A20 2.15415 0.00350 0.00423 0.01283 0.01660 2.17075 A21 2.09744 -0.00169 -0.00112 -0.00693 -0.00851 2.08893 A22 2.12198 0.00101 0.00131 0.00536 0.00658 2.12856 A23 2.12487 -0.00013 0.00082 -0.00144 -0.00071 2.12417 A24 2.03624 -0.00087 -0.00214 -0.00360 -0.00584 2.03040 D1 -3.08837 -0.00226 -0.00926 -0.13984 -0.14883 3.04598 D2 0.08808 -0.00293 -0.00782 -0.21251 -0.22026 -0.13218 D3 0.01132 -0.00018 -0.01298 0.02473 0.01168 0.02301 D4 -3.09541 -0.00085 -0.01154 -0.04794 -0.05974 3.12803 D5 -0.22963 0.00127 0.00343 0.11525 0.11866 -0.11097 D6 1.83182 0.00128 0.00304 0.11314 0.11607 1.94789 D7 -2.33056 0.00010 0.00160 0.08954 0.09105 -2.23950 D8 2.94565 0.00060 0.00475 0.04494 0.04982 2.99547 D9 -1.27608 0.00061 0.00436 0.04283 0.04722 -1.22886 D10 0.84473 -0.00057 0.00292 0.01923 0.02221 0.86694 D11 1.07473 0.00028 -0.00133 -0.02869 -0.03005 1.04468 D12 -0.98921 0.00113 0.00050 -0.01579 -0.01531 -1.00452 D13 -3.09601 0.00009 -0.00141 -0.03107 -0.03247 -3.12849 D14 -1.02656 -0.00104 -0.00361 -0.05692 -0.06057 -1.08713 D15 -3.09051 -0.00019 -0.00178 -0.04401 -0.04584 -3.13634 D16 1.08588 -0.00123 -0.00368 -0.05930 -0.06300 1.02288 D17 -3.07907 -0.00055 -0.00179 -0.05011 -0.05186 -3.13093 D18 1.14017 0.00030 0.00004 -0.03720 -0.03712 1.10305 D19 -0.96663 -0.00074 -0.00186 -0.05249 -0.05428 -1.02091 D20 -1.36908 0.00075 0.00391 0.11178 0.11577 -1.25331 D21 1.77047 -0.00007 0.00455 0.05427 0.05890 1.82936 D22 0.72127 0.00143 0.00518 0.11498 0.12014 0.84141 D23 -2.42237 0.00061 0.00581 0.05747 0.06327 -2.35910 D24 2.80465 0.00040 0.00399 0.10111 0.10505 2.90970 D25 -0.33899 -0.00042 0.00463 0.04361 0.04818 -0.29081 D26 -3.12287 0.00064 -0.00304 0.04129 0.03824 -3.08463 D27 0.03348 -0.00008 -0.00231 0.01418 0.01186 0.04534 D28 0.01660 -0.00020 -0.00239 -0.01829 -0.02068 -0.00408 D29 -3.11024 -0.00093 -0.00166 -0.04541 -0.04705 3.12589 Item Value Threshold Converged? Maximum Force 0.009927 0.000450 NO RMS Force 0.001815 0.000300 NO Maximum Displacement 0.255337 0.001800 NO RMS Displacement 0.065606 0.001200 NO Predicted change in Energy=-1.598970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092779 -1.866368 0.199145 2 1 0 -3.846944 -1.158998 0.493545 3 1 0 -3.446411 -2.832273 -0.107188 4 6 0 -1.800808 -1.607601 0.331857 5 1 0 -1.076296 -2.373035 0.109119 6 6 0 -1.227576 -0.269382 0.742175 7 1 0 -2.021104 0.468527 0.800553 8 1 0 -0.783862 -0.354561 1.728829 9 6 0 -0.132855 0.223925 -0.241938 10 1 0 -0.576440 0.320419 -1.227143 11 1 0 0.658158 -0.515401 -0.304991 12 6 0 0.438496 1.553453 0.197352 13 1 0 -0.209487 2.404389 0.080022 14 6 0 1.620083 1.706193 0.756013 15 1 0 1.966654 2.662270 1.100036 16 1 0 2.287052 0.876684 0.902141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075085 0.000000 3 H 1.073251 1.822404 0.000000 4 C 1.324297 2.100966 2.097758 0.000000 5 H 2.081111 3.049288 2.423867 1.077228 0.000000 6 C 2.514801 2.777466 3.494718 1.512543 2.202044 7 H 2.638544 2.465113 3.708203 2.139746 3.073307 8 H 3.155407 3.399341 4.074209 2.134437 2.604461 9 C 3.650347 4.030865 4.509785 2.542794 2.785233 10 H 3.626059 3.980658 4.408004 2.765289 3.047974 11 H 4.018556 4.620370 4.717468 2.764958 2.574999 12 C 4.915799 5.080365 5.866842 3.876188 4.209475 13 H 5.154312 5.108798 6.159168 4.323400 4.855510 14 C 5.940064 6.177912 6.856541 4.781594 4.932447 15 H 6.849674 6.983397 7.806962 5.745926 5.966218 16 H 6.079566 6.475868 6.902732 4.817416 4.743592 6 7 8 9 10 6 C 0.000000 7 H 1.085175 0.000000 8 H 1.085184 1.752124 0.000000 9 C 1.552497 2.170738 2.154619 0.000000 10 H 2.156400 2.494102 3.039144 1.084761 0.000000 11 H 2.170963 3.060848 2.498343 1.084565 1.753052 12 C 2.528904 2.755094 2.734977 1.512303 2.140012 13 H 2.936666 2.747487 3.265008 2.205437 2.487220 14 C 3.465870 3.846043 3.312406 2.503161 3.267719 15 H 4.350374 4.561185 4.130616 3.486310 4.167416 16 H 3.700226 4.328640 3.410263 2.755170 3.611491 11 12 13 14 15 11 H 0.000000 12 C 2.140270 0.000000 13 H 3.070215 1.075984 0.000000 14 C 2.643201 1.315895 2.071658 0.000000 15 H 3.712662 2.092745 2.417131 1.073567 0.000000 16 H 2.459343 2.090910 3.040143 1.074378 1.824866 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 -3.002433 -0.211467 0.029351 2 1 0 -3.087826 -1.269737 -0.139712 3 1 0 -3.918908 0.308922 0.232171 4 6 0 -1.856901 0.432860 -0.133005 5 1 0 -1.828860 1.505754 -0.040641 6 6 0 -0.525340 -0.231417 -0.404055 7 1 0 -0.630659 -1.309163 -0.333509 8 1 0 -0.204671 0.002715 -1.413994 9 6 0 0.577098 0.246768 0.578908 10 1 0 0.264059 0.004155 1.588786 11 1 0 0.679386 1.324482 0.512946 12 6 0 1.902807 -0.415885 0.278167 13 1 0 1.973366 -1.459680 0.529672 14 6 0 2.914654 0.181616 -0.314065 15 1 0 3.821035 -0.340800 -0.555108 16 1 0 2.873766 1.218503 -0.592419 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7182013 1.3551689 1.3421210 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 212.7284073464 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) = -231.691185338 A.U. after 11 cycles Convg = 0.6457D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009703480 -0.001714094 0.010103778 2 1 0.000600020 0.002373548 -0.005621647 3 1 0.000327582 -0.000080875 -0.000706908 4 6 -0.009295842 0.001647435 -0.006639484 5 1 -0.000542769 0.000111441 -0.000838897 6 6 -0.000830626 -0.001640683 0.003266080 7 1 0.000409218 -0.000350913 0.000452530 8 1 0.001057723 0.000759200 0.000533066 9 6 -0.000596113 0.001307142 -0.001582966 10 1 0.000257859 -0.000478287 -0.000702478 11 1 -0.000110630 -0.000231636 0.000452450 12 6 -0.001601901 -0.002085506 0.002664904 13 1 -0.000319989 0.000194228 -0.000676826 14 6 0.000189367 0.000230962 0.000357691 15 1 0.000271994 0.000023227 -0.000867627 16 1 0.000480627 -0.000065188 -0.000193668 ------------------------------------------------------------------- Cartesian Forces: Max 0.010103778 RMS 0.002921536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010862962 RMS 0.001727995 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= 1.71D-01 RLast= 4.37D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00221 0.00237 0.00425 0.00754 0.01198 Eigenvalues --- 0.01247 0.02518 0.02603 0.03159 0.04105 Eigenvalues --- 0.04394 0.05305 0.05396 0.08948 0.09144 Eigenvalues --- 0.12301 0.12737 0.14518 0.15989 0.15997 Eigenvalues --- 0.16001 0.16024 0.16100 0.19289 0.21976 Eigenvalues --- 0.22010 0.22603 0.27895 0.28277 0.30044 Eigenvalues --- 0.34407 0.35428 0.36860 0.37397 0.37517 Eigenvalues --- 0.38004 0.39347 0.40513 0.41167 0.42535 Eigenvalues --- 0.51664 0.610141000.000001000.000001000.00000 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=-1.23816962D-03. Quartic linear search produced a step of -0.44499. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.05108351 RMS(Int)= 0.00219411 Iteration 2 RMS(Cart)= 0.00207260 RMS(Int)= 0.00023621 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00023619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03162 -0.00040 -0.00355 0.00553 0.00197 2.03359 R2 2.02815 0.00017 0.00005 -0.00042 -0.00038 2.02777 R3 2.50256 -0.01086 -0.01229 0.00136 -0.01093 2.49163 R4 2.03567 -0.00027 -0.00368 0.00560 0.00192 2.03759 R5 2.85829 -0.00136 0.00369 -0.00659 -0.00289 2.85540 R6 2.05068 -0.00051 -0.00409 0.00607 0.00197 2.05266 R7 2.05070 0.00086 -0.00159 0.00338 0.00179 2.05249 R8 2.93379 -0.00101 -0.00064 -0.00041 -0.00106 2.93274 R9 2.04990 0.00049 -0.00179 0.00337 0.00158 2.05148 R10 2.04953 0.00005 -0.00291 0.00477 0.00186 2.05139 R11 2.85784 -0.00149 0.00292 -0.00646 -0.00354 2.85430 R12 2.03331 0.00042 -0.00043 0.00109 0.00066 2.03398 R13 2.48668 0.00057 0.00143 -0.00273 -0.00130 2.48538 R14 2.02875 -0.00017 -0.00047 0.00060 0.00013 2.02888 R15 2.03028 0.00032 0.00067 -0.00081 -0.00014 2.03014 A1 2.02548 0.00066 0.00411 -0.00234 0.00070 2.02618 A2 2.12747 0.00000 -0.00501 0.01131 0.00522 2.13269 A3 2.12458 -0.00011 0.00310 -0.00246 -0.00043 2.12415 A4 2.09046 -0.00079 0.00026 -0.00237 -0.00185 2.08861 A5 2.17706 0.00043 -0.00543 0.00993 0.00476 2.18182 A6 2.01514 0.00038 0.00519 -0.00795 -0.00251 2.01263 A7 1.91674 0.00058 -0.00845 0.01070 0.00228 1.91902 A8 1.90939 0.00160 0.00350 0.00061 0.00416 1.91355 A9 1.95671 -0.00247 0.00204 -0.00636 -0.00424 1.95247 A10 1.87911 -0.00043 0.00337 -0.00486 -0.00154 1.87758 A11 1.91098 0.00052 -0.00617 0.00697 0.00084 1.91181 A12 1.88910 0.00028 0.00583 -0.00732 -0.00145 1.88765 A13 1.89192 0.00039 -0.00057 0.00183 0.00125 1.89317 A14 1.91190 0.00003 0.00131 -0.00319 -0.00183 1.91007 A15 1.94080 -0.00105 -0.00627 0.00736 0.00111 1.94191 A16 1.88187 -0.00023 0.00511 -0.00716 -0.00205 1.87982 A17 1.91783 0.00045 0.00430 -0.00466 -0.00036 1.91746 A18 1.91839 0.00044 -0.00356 0.00530 0.00176 1.92015 A19 2.02202 -0.00068 0.00426 -0.00773 -0.00331 2.01871 A20 2.17075 0.00063 -0.00739 0.01223 0.00501 2.17577 A21 2.08893 0.00010 0.00379 -0.00495 -0.00100 2.08793 A22 2.12856 -0.00018 -0.00293 0.00387 0.00097 2.12952 A23 2.12417 0.00030 0.00031 0.00037 0.00072 2.12488 A24 2.03040 -0.00011 0.00260 -0.00425 -0.00163 2.02878 D1 3.04598 0.00490 0.06623 0.04837 0.11454 -3.12266 D2 -0.13218 0.00557 0.09801 0.03479 0.13284 0.00066 D3 0.02301 -0.00088 -0.00520 -0.01951 -0.02475 -0.00174 D4 3.12803 -0.00021 0.02658 -0.03309 -0.00645 3.12159 D5 -0.11097 -0.00019 -0.05280 0.08743 0.03464 -0.07633 D6 1.94789 0.00059 -0.05165 0.08820 0.03661 1.98449 D7 -2.23950 0.00042 -0.04052 0.07533 0.03485 -2.20466 D8 2.99547 0.00043 -0.02217 0.07446 0.05223 3.04770 D9 -1.22886 0.00121 -0.02101 0.07523 0.05420 -1.17466 D10 0.86694 0.00104 -0.00988 0.06236 0.05244 0.91938 D11 1.04468 -0.00056 0.01337 -0.02955 -0.01617 1.02852 D12 -1.00452 -0.00052 0.00681 -0.02022 -0.01340 -1.01792 D13 -3.12849 -0.00040 0.01445 -0.02957 -0.01511 3.13959 D14 -1.08713 0.00001 0.02695 -0.04377 -0.01680 -1.10393 D15 -3.13634 0.00004 0.02040 -0.03444 -0.01403 3.13281 D16 1.02288 0.00017 0.02803 -0.04379 -0.01575 1.00713 D17 -3.13093 0.00007 0.02308 -0.03766 -0.01460 3.13765 D18 1.10305 0.00011 0.01652 -0.02834 -0.01183 1.09121 D19 -1.02091 0.00023 0.02416 -0.03768 -0.01355 -1.03446 D20 -1.25331 -0.00032 -0.05152 0.08244 0.03090 -1.22240 D21 1.82936 0.00059 -0.02621 0.07341 0.04717 1.87653 D22 0.84141 -0.00022 -0.05346 0.08639 0.03294 0.87435 D23 -2.35910 0.00069 -0.02815 0.07736 0.04921 -2.30989 D24 2.90970 0.00004 -0.04675 0.07800 0.03128 2.94098 D25 -0.29081 0.00095 -0.02144 0.06897 0.04754 -0.24327 D26 -3.08463 -0.00123 -0.01702 -0.00061 -0.01763 -3.10226 D27 0.04534 -0.00015 -0.00528 -0.00194 -0.00722 0.03812 D28 -0.00408 -0.00031 0.00920 -0.01002 -0.00082 -0.00490 D29 3.12589 0.00077 0.02094 -0.01135 0.00959 3.13548 Item Value Threshold Converged? Maximum Force 0.010863 0.000450 NO RMS Force 0.001728 0.000300 NO Maximum Displacement 0.268003 0.001800 NO RMS Displacement 0.051192 0.001200 NO Predicted change in Energy=-1.068424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089922 -1.861630 0.189137 2 1 0 -3.844000 -1.111304 0.351723 3 1 0 -3.442270 -2.823093 -0.131613 4 6 0 -1.805197 -1.613058 0.350926 5 1 0 -1.082955 -2.390524 0.159809 6 6 0 -1.226174 -0.283265 0.774647 7 1 0 -2.016736 0.457676 0.851384 8 1 0 -0.770508 -0.379554 1.755860 9 6 0 -0.140761 0.216484 -0.215627 10 1 0 -0.589960 0.310740 -1.199424 11 1 0 0.652747 -0.521111 -0.284302 12 6 0 0.426460 1.547129 0.219164 13 1 0 -0.239383 2.388357 0.132663 14 6 0 1.629026 1.718862 0.723252 15 1 0 1.976566 2.680166 1.051595 16 1 0 2.318950 0.902365 0.830332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076130 0.000000 3 H 1.073052 1.823519 0.000000 4 C 1.318515 2.099637 2.092137 0.000000 5 H 2.075695 3.049034 2.416281 1.078245 0.000000 6 C 2.511497 2.778044 3.490432 1.511013 2.199791 7 H 2.639978 2.459727 3.709700 2.140829 3.076112 8 H 3.167152 3.457371 4.083106 2.136809 2.586311 9 C 3.630419 3.974781 4.488435 2.537431 2.797350 10 H 3.591255 3.875184 4.369989 2.753432 3.063884 11 H 4.003587 4.579693 4.700170 2.763576 2.589324 12 C 4.897498 5.032064 5.847132 3.870974 4.217459 13 H 5.117729 5.028805 6.122706 4.302410 4.852839 14 C 5.947578 6.172673 6.861355 4.799397 4.955740 15 H 6.858648 6.981694 7.813426 5.764065 5.988977 16 H 6.107921 6.501222 6.927917 4.854459 4.781807 6 7 8 9 10 6 C 0.000000 7 H 1.086218 0.000000 8 H 1.086131 1.752745 0.000000 9 C 1.551938 2.171627 2.153742 0.000000 10 H 2.157445 2.502617 3.040199 1.085597 0.000000 11 H 2.169859 3.061690 2.491577 1.085550 1.753210 12 C 2.527864 2.748784 2.739757 1.510430 2.138728 13 H 2.919497 2.720858 3.252413 2.201832 2.492759 14 C 3.487595 3.859869 3.350730 2.504153 3.256284 15 H 4.372203 4.574495 4.171845 3.486927 4.155517 16 H 3.738545 4.358482 3.470543 2.759465 3.596066 11 12 13 14 15 11 H 0.000000 12 C 2.140631 0.000000 13 H 3.071605 1.076333 0.000000 14 C 2.643060 1.315204 2.070742 0.000000 15 H 3.712855 2.092736 2.416613 1.073638 0.000000 16 H 2.458644 2.090638 3.039734 1.074304 1.823941 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 -2.995836 -0.212585 0.042385 2 1 0 -3.058795 -1.285112 -0.019089 3 1 0 -3.908887 0.301242 0.274248 4 6 0 -1.861256 0.435736 -0.133373 5 1 0 -1.841343 1.510193 -0.045303 6 6 0 -0.530542 -0.212404 -0.437141 7 1 0 -0.630841 -1.293714 -0.413070 8 1 0 -0.209144 0.065021 -1.436851 9 6 0 0.569578 0.229245 0.564455 10 1 0 0.251573 -0.042142 1.566325 11 1 0 0.674650 1.309229 0.532619 12 6 0 1.892491 -0.428404 0.250138 13 1 0 1.944716 -1.486058 0.442838 14 6 0 2.929839 0.189534 -0.271229 15 1 0 3.839515 -0.328090 -0.510507 16 1 0 2.912905 1.242699 -0.482623 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9202672 1.3558691 1.3406497 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 212.8583079586 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) = -231.692139593 A.U. after 11 cycles Convg = 0.2584D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002372541 0.001515683 -0.001598313 2 1 0.001381068 -0.000486452 0.000499279 3 1 -0.000054748 -0.000610947 0.000782060 4 6 -0.002065404 0.000594145 -0.001679584 5 1 -0.000909377 0.000090589 0.001122425 6 6 -0.000986420 -0.000014556 0.001333637 7 1 0.000715286 -0.000816459 0.000166418 8 1 0.000258114 0.000148251 -0.000094486 9 6 -0.000019295 0.000402218 -0.001666436 10 1 0.000217884 -0.000289135 -0.000099040 11 1 -0.000392951 0.000335455 0.000431678 12 6 -0.001760253 -0.000879745 0.001308925 13 1 -0.000331849 0.000102039 -0.000296272 14 6 0.001358038 0.000178335 0.000287879 15 1 -0.000123531 -0.000035849 -0.000485866 16 1 0.000340898 -0.000233574 -0.000012304 ------------------------------------------------------------------- Cartesian Forces: Max 0.002372541 RMS 0.000903258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003644031 RMS 0.000663615 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 3 4 5 Trust test= 8.93D-01 RLast= 2.37D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00207 0.00235 0.00372 0.00788 0.01242 Eigenvalues --- 0.01422 0.02595 0.02612 0.04084 0.04161 Eigenvalues --- 0.04410 0.05352 0.05408 0.08961 0.09134 Eigenvalues --- 0.12502 0.12727 0.15381 0.15986 0.15997 Eigenvalues --- 0.16011 0.16015 0.16207 0.19569 0.21888 Eigenvalues --- 0.21976 0.22422 0.27870 0.28158 0.29935 Eigenvalues --- 0.34384 0.35426 0.36876 0.37512 0.37600 Eigenvalues --- 0.38052 0.39650 0.40903 0.41196 0.42769 Eigenvalues --- 0.51525 0.602771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.40740708D-04. Quartic linear search produced a step of 0.06851. Iteration 1 RMS(Cart)= 0.08978197 RMS(Int)= 0.00358042 Iteration 2 RMS(Cart)= 0.00551254 RMS(Int)= 0.00021697 Iteration 3 RMS(Cart)= 0.00001844 RMS(Int)= 0.00021646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03359 -0.00123 0.00014 0.00060 0.00073 2.03433 R2 2.02777 0.00033 -0.00003 0.00063 0.00060 2.02837 R3 2.49163 -0.00364 -0.00075 -0.01140 -0.01215 2.47949 R4 2.03759 -0.00087 0.00013 0.00143 0.00157 2.03915 R5 2.85540 -0.00100 -0.00020 -0.00749 -0.00769 2.84771 R6 2.05266 -0.00107 0.00014 0.00121 0.00135 2.05400 R7 2.05249 0.00001 0.00012 0.00220 0.00233 2.05482 R8 2.93274 -0.00029 -0.00007 -0.00144 -0.00151 2.93123 R9 2.05148 -0.00003 0.00011 0.00213 0.00224 2.05372 R10 2.05139 -0.00054 0.00013 0.00170 0.00183 2.05322 R11 2.85430 -0.00073 -0.00024 -0.00699 -0.00723 2.84707 R12 2.03398 0.00031 0.00005 0.00163 0.00168 2.03565 R13 2.48538 0.00135 -0.00009 0.00072 0.00063 2.48601 R14 2.02888 -0.00022 0.00001 -0.00023 -0.00022 2.02866 R15 2.03014 0.00040 -0.00001 0.00067 0.00066 2.03080 A1 2.02618 0.00062 0.00005 0.00108 0.00020 2.02638 A2 2.13269 -0.00097 0.00036 0.00047 -0.00010 2.13259 A3 2.12415 0.00037 -0.00003 -0.00015 -0.00111 2.12304 A4 2.08861 -0.00020 -0.00013 -0.00271 -0.00323 2.08538 A5 2.18182 -0.00033 0.00033 0.00582 0.00575 2.18757 A6 2.01263 0.00053 -0.00017 -0.00234 -0.00290 2.00972 A7 1.91902 0.00021 0.00016 0.00431 0.00446 1.92348 A8 1.91355 0.00050 0.00028 0.00602 0.00629 1.91984 A9 1.95247 -0.00102 -0.00029 -0.00889 -0.00917 1.94329 A10 1.87758 -0.00016 -0.00011 -0.00258 -0.00270 1.87487 A11 1.91181 0.00014 0.00006 0.00164 0.00171 1.91353 A12 1.88765 0.00037 -0.00010 -0.00035 -0.00044 1.88722 A13 1.89317 0.00014 0.00009 0.00264 0.00272 1.89589 A14 1.91007 0.00010 -0.00013 -0.00348 -0.00360 1.90647 A15 1.94191 -0.00062 0.00008 0.00132 0.00140 1.94331 A16 1.87982 -0.00007 -0.00014 -0.00354 -0.00368 1.87614 A17 1.91746 0.00034 -0.00002 0.00066 0.00063 1.91809 A18 1.92015 0.00012 0.00012 0.00222 0.00234 1.92250 A19 2.01871 -0.00027 -0.00023 -0.00645 -0.00687 2.01184 A20 2.17577 -0.00002 0.00034 0.00813 0.00829 2.18405 A21 2.08793 0.00031 -0.00007 -0.00040 -0.00066 2.08727 A22 2.12952 -0.00035 0.00007 0.00010 0.00013 2.12966 A23 2.12488 0.00026 0.00005 0.00212 0.00213 2.12702 A24 2.02878 0.00009 -0.00011 -0.00221 -0.00236 2.02642 D1 -3.12266 -0.00067 0.00785 -0.05031 -0.04244 3.11808 D2 0.00066 -0.00021 0.00910 0.00297 0.01208 0.01275 D3 -0.00174 0.00057 -0.00170 0.03430 0.03259 0.03086 D4 3.12159 0.00103 -0.00044 0.08759 0.08711 -3.07448 D5 -0.07633 0.00000 0.00237 0.09135 0.09371 0.01737 D6 1.98449 0.00023 0.00251 0.09440 0.09692 2.08141 D7 -2.20466 0.00037 0.00239 0.09227 0.09465 -2.11001 D8 3.04770 0.00044 0.00358 0.14256 0.14613 -3.08936 D9 -1.17466 0.00067 0.00371 0.14561 0.14934 -1.02532 D10 0.91938 0.00081 0.00359 0.14348 0.14707 1.06645 D11 1.02852 -0.00024 -0.00111 -0.02571 -0.02682 1.00170 D12 -1.01792 -0.00029 -0.00092 -0.02103 -0.02195 -1.03987 D13 3.13959 -0.00010 -0.00104 -0.02234 -0.02338 3.11621 D14 -1.10393 0.00008 -0.00115 -0.02635 -0.02751 -1.13144 D15 3.13281 0.00003 -0.00096 -0.02168 -0.02264 3.11017 D16 1.00713 0.00022 -0.00108 -0.02299 -0.02406 0.98307 D17 3.13765 -0.00001 -0.00100 -0.02397 -0.02497 3.11268 D18 1.09121 -0.00006 -0.00081 -0.01930 -0.02010 1.07111 D19 -1.03446 0.00013 -0.00093 -0.02061 -0.02153 -1.05599 D20 -1.22240 -0.00010 0.00212 0.08472 0.08686 -1.13554 D21 1.87653 0.00039 0.00323 0.11998 0.12319 1.99973 D22 0.87435 -0.00009 0.00226 0.08931 0.09159 0.96594 D23 -2.30989 0.00040 0.00337 0.12457 0.12792 -2.18197 D24 2.94098 0.00011 0.00214 0.08673 0.08889 3.02987 D25 -0.24327 0.00060 0.00326 0.12199 0.12522 -0.11805 D26 -3.10226 -0.00059 -0.00121 -0.03498 -0.03622 -3.13848 D27 0.03812 -0.00017 -0.00049 -0.01919 -0.01972 0.01840 D28 -0.00490 -0.00009 -0.00006 0.00146 0.00144 -0.00346 D29 3.13548 0.00033 0.00066 0.01725 0.01794 -3.12977 Item Value Threshold Converged? Maximum Force 0.003644 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.335316 0.001800 NO RMS Displacement 0.089749 0.001200 NO Predicted change in Energy=-4.391958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.081953 -1.833349 0.095618 2 1 0 -3.825233 -1.058598 0.174282 3 1 0 -3.443112 -2.809363 -0.167218 4 6 0 -1.815702 -1.616840 0.362649 5 1 0 -1.110986 -2.430820 0.290447 6 6 0 -1.233159 -0.303968 0.818600 7 1 0 -2.017798 0.442202 0.913430 8 1 0 -0.774709 -0.420564 1.797674 9 6 0 -0.147059 0.203870 -0.165536 10 1 0 -0.589609 0.295185 -1.153919 11 1 0 0.649159 -0.532529 -0.230932 12 6 0 0.410379 1.533560 0.271551 13 1 0 -0.289980 2.351957 0.260128 14 6 0 1.650137 1.744802 0.657584 15 1 0 1.993951 2.715082 0.962216 16 1 0 2.381557 0.957615 0.672951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076519 0.000000 3 H 1.073369 1.824231 0.000000 4 C 1.312087 2.094118 2.085984 0.000000 5 H 2.068729 3.043620 2.406566 1.079074 0.000000 6 C 2.505943 2.775511 3.483207 1.506945 2.194851 7 H 2.641851 2.462836 3.711064 2.140995 3.076470 8 H 3.196300 3.513998 4.085037 2.138701 2.534944 9 C 3.582188 3.903622 4.465819 2.525537 2.842300 10 H 3.507675 3.750481 4.330621 2.731140 3.128759 11 H 3.964841 4.523398 4.683450 2.757464 2.640730 12 C 4.854216 4.966805 5.822619 3.858596 4.246318 13 H 5.033782 4.912969 6.063339 4.253198 4.852827 14 C 5.959165 6.170276 6.881998 4.837320 5.019403 15 H 6.870518 6.980286 7.833055 5.799869 6.047496 16 H 6.162202 6.545076 6.987329 4.933669 4.881153 6 7 8 9 10 6 C 0.000000 7 H 1.086931 0.000000 8 H 1.087363 1.752576 0.000000 9 C 1.551140 2.172702 2.153615 0.000000 10 H 2.159623 2.516997 3.042772 1.086780 0.000000 11 H 2.167228 3.061425 2.480963 1.086518 1.752587 12 C 2.525270 2.738451 2.748106 1.506605 2.136706 13 H 2.873223 2.656939 3.207162 2.194515 2.513885 14 C 3.540731 3.900765 3.445068 2.506374 3.224809 15 H 4.421484 4.611127 4.265647 3.487396 4.124161 16 H 3.831315 4.435967 3.623037 2.768589 3.550224 11 12 13 14 15 11 H 0.000000 12 C 2.139680 0.000000 13 H 3.073009 1.077222 0.000000 14 C 2.641525 1.315539 2.071391 0.000000 15 H 3.712013 2.093014 2.416842 1.073523 0.000000 16 H 2.457384 2.092457 3.041664 1.074651 1.822801 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 2.975585 0.215931 0.121008 2 1 0 3.019510 1.291499 0.131743 3 1 0 3.902453 -0.296350 0.295954 4 6 0 1.869218 -0.435761 -0.148852 5 1 0 1.879773 -1.514594 -0.169027 6 6 0 0.544832 0.198172 -0.487989 7 1 0 0.637850 1.281092 -0.495274 8 1 0 0.229713 -0.108228 -1.482563 9 6 0 -0.557209 -0.223600 0.518812 10 1 0 -0.236921 0.052644 1.519909 11 1 0 -0.666790 -1.304369 0.497515 12 6 0 -1.872903 0.437853 0.200557 13 1 0 -1.885564 1.509994 0.304292 14 6 0 -2.961707 -0.190155 -0.187717 15 1 0 -3.873810 0.332852 -0.404468 16 1 0 -2.993117 -1.259176 -0.292991 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2724321 1.3564363 1.3378821 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0422719506 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) = -231.692198183 A.U. after 13 cycles Convg = 0.2764D-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 -0.006765267 -0.000722965 0.001926079 2 1 0.001412659 -0.000499217 -0.000528501 3 1 0.000203141 0.000544834 -0.002886761 4 6 0.005399564 -0.002158324 0.005021889 5 1 -0.000787323 0.001057635 -0.000519633 6 6 -0.000326349 0.002452313 -0.001261598 7 1 0.000812811 -0.001129394 -0.000632911 8 1 -0.000663593 -0.000693229 -0.000983907 9 6 0.001011567 -0.001164232 -0.000978667 10 1 -0.000107874 0.000170898 0.000896990 11 1 -0.000567411 0.000938213 0.000210234 12 6 -0.000334998 0.001811137 -0.000899512 13 1 0.000040318 -0.000069700 0.000492645 14 6 0.001401642 -0.000187371 -0.000442716 15 1 -0.000541496 -0.000039987 0.000323139 16 1 -0.000187390 -0.000310611 0.000263229 ------------------------------------------------------------------- Cartesian Forces: Max 0.006765267 RMS 0.001749113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005384420 RMS 0.001030617 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= 1.33D-01 RLast= 4.26D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00170 0.00244 0.00333 0.00854 0.01236 Eigenvalues --- 0.02450 0.02592 0.03269 0.03525 0.04094 Eigenvalues --- 0.04336 0.05350 0.05422 0.08974 0.09109 Eigenvalues --- 0.12561 0.12744 0.15507 0.15987 0.16001 Eigenvalues --- 0.16009 0.16012 0.16184 0.20095 0.21915 Eigenvalues --- 0.21980 0.23174 0.27988 0.28443 0.29974 Eigenvalues --- 0.34395 0.35421 0.36891 0.37507 0.37651 Eigenvalues --- 0.38039 0.39525 0.40650 0.41187 0.42575 Eigenvalues --- 0.51825 0.636151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.03273658D-04. Quartic linear search produced a step of -0.45606. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.01935495 RMS(Int)= 0.00047188 Iteration 2 RMS(Cart)= 0.00054845 RMS(Int)= 0.00007572 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00007572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03433 -0.00137 -0.00033 -0.00260 -0.00294 2.03139 R2 2.02837 0.00014 -0.00027 0.00091 0.00064 2.02901 R3 2.47949 0.00538 0.00554 -0.00139 0.00415 2.48364 R4 2.03915 -0.00128 -0.00071 -0.00198 -0.00269 2.03646 R5 2.84771 0.00085 0.00351 -0.00237 0.00113 2.84885 R6 2.05400 -0.00142 -0.00061 -0.00241 -0.00302 2.05098 R7 2.05482 -0.00109 -0.00106 -0.00053 -0.00159 2.05323 R8 2.93123 0.00096 0.00069 0.00025 0.00094 2.93217 R9 2.05372 -0.00076 -0.00102 -0.00036 -0.00138 2.05234 R10 2.05322 -0.00106 -0.00084 -0.00141 -0.00224 2.05098 R11 2.84707 0.00113 0.00330 -0.00118 0.00212 2.84919 R12 2.03565 -0.00008 -0.00077 0.00061 -0.00016 2.03550 R13 2.48601 0.00059 -0.00029 0.00214 0.00185 2.48786 R14 2.02866 -0.00012 0.00010 -0.00047 -0.00037 2.02829 R15 2.03080 0.00010 -0.00030 0.00082 0.00052 2.03132 A1 2.02638 0.00022 -0.00009 0.00345 0.00302 2.02940 A2 2.13259 -0.00084 0.00005 -0.00492 -0.00521 2.12737 A3 2.12304 0.00076 0.00051 0.00309 0.00325 2.12629 A4 2.08538 0.00048 0.00147 -0.00059 0.00082 2.08620 A5 2.18757 -0.00114 -0.00262 -0.00204 -0.00473 2.18284 A6 2.00972 0.00069 0.00132 0.00314 0.00440 2.01413 A7 1.92348 -0.00057 -0.00203 -0.00098 -0.00302 1.92047 A8 1.91984 -0.00119 -0.00287 0.00142 -0.00145 1.91839 A9 1.94329 0.00188 0.00418 -0.00211 0.00207 1.94536 A10 1.87487 0.00051 0.00123 0.00066 0.00190 1.87678 A11 1.91353 -0.00075 -0.00078 -0.00160 -0.00239 1.91114 A12 1.88722 0.00007 0.00020 0.00278 0.00297 1.89019 A13 1.89589 -0.00050 -0.00124 0.00007 -0.00116 1.89472 A14 1.90647 0.00009 0.00164 -0.00057 0.00107 1.90754 A15 1.94331 0.00063 -0.00064 -0.00072 -0.00136 1.94195 A16 1.87614 0.00029 0.00168 0.00046 0.00213 1.87827 A17 1.91809 -0.00005 -0.00029 0.00178 0.00149 1.91958 A18 1.92250 -0.00048 -0.00107 -0.00097 -0.00204 1.92046 A19 2.01184 0.00061 0.00313 -0.00101 0.00221 2.01405 A20 2.18405 -0.00092 -0.00378 -0.00008 -0.00378 2.18027 A21 2.08727 0.00031 0.00030 0.00119 0.00157 2.08884 A22 2.12966 -0.00041 -0.00006 -0.00193 -0.00198 2.12767 A23 2.12702 -0.00004 -0.00097 0.00099 0.00003 2.12705 A24 2.02642 0.00045 0.00107 0.00091 0.00200 2.02842 D1 3.11808 0.00122 0.01935 0.01643 0.03576 -3.12934 D2 0.01275 -0.00018 -0.00551 -0.00139 -0.00688 0.00587 D3 0.03086 -0.00182 -0.01486 -0.02099 -0.03588 -0.00502 D4 -3.07448 -0.00322 -0.03973 -0.03881 -0.07852 3.13018 D5 0.01737 0.00089 -0.04274 0.07200 0.02929 0.04666 D6 2.08141 0.00044 -0.04420 0.07309 0.02890 2.11031 D7 -2.11001 0.00096 -0.04317 0.07614 0.03299 -2.07701 D8 -3.08936 -0.00045 -0.06664 0.05493 -0.01173 -3.10108 D9 -1.02532 -0.00090 -0.06811 0.05601 -0.01212 -1.03743 D10 1.06645 -0.00039 -0.06707 0.05907 -0.00802 1.05843 D11 1.00170 0.00022 0.01223 -0.00062 0.01161 1.01331 D12 -1.03987 0.00009 0.01001 -0.00089 0.00912 -1.03075 D13 3.11621 0.00023 0.01066 0.00118 0.01184 3.12806 D14 -1.13144 0.00019 0.01255 0.00314 0.01568 -1.11576 D15 3.11017 0.00007 0.01033 0.00287 0.01319 3.12336 D16 0.98307 0.00020 0.01098 0.00494 0.01591 0.99898 D17 3.11268 -0.00005 0.01139 0.00165 0.01304 3.12573 D18 1.07111 -0.00017 0.00917 0.00138 0.01055 1.08166 D19 -1.05599 -0.00004 0.00982 0.00346 0.01327 -1.04271 D20 -1.13554 0.00034 -0.03961 0.04175 0.00213 -1.13341 D21 1.99973 -0.00001 -0.05618 0.05905 0.00288 2.00261 D22 0.96594 0.00009 -0.04177 0.04256 0.00078 0.96672 D23 -2.18197 -0.00025 -0.05834 0.05986 0.00153 -2.18044 D24 3.02987 0.00014 -0.04054 0.04362 0.00307 3.03293 D25 -0.11805 -0.00021 -0.05711 0.06092 0.00382 -0.11423 D26 -3.13848 0.00057 0.01652 -0.01425 0.00228 -3.13619 D27 0.01840 -0.00013 0.00899 -0.01110 -0.00210 0.01630 D28 -0.00346 0.00021 -0.00065 0.00374 0.00307 -0.00039 D29 -3.12977 -0.00049 -0.00818 0.00688 -0.00132 -3.13108 Item Value Threshold Converged? Maximum Force 0.005384 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.096125 0.001800 NO RMS Displacement 0.019487 0.001200 NO Predicted change in Energy=-3.234595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076320 -1.835578 0.100752 2 1 0 -3.810173 -1.051850 0.153466 3 1 0 -3.430502 -2.797734 -0.218085 4 6 0 -1.812281 -1.623883 0.391839 5 1 0 -1.106560 -2.434688 0.315154 6 6 0 -1.234267 -0.302915 0.831881 7 1 0 -2.022984 0.437562 0.918872 8 1 0 -0.774410 -0.407806 1.810687 9 6 0 -0.155375 0.203794 -0.161507 10 1 0 -0.606641 0.294738 -1.145170 11 1 0 0.640543 -0.530719 -0.231878 12 6 0 0.406201 1.533939 0.272753 13 1 0 -0.292696 2.353551 0.269995 14 6 0 1.651643 1.740448 0.646181 15 1 0 1.999209 2.708995 0.951376 16 1 0 2.380495 0.950387 0.653210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074964 0.000000 3 H 1.073707 1.824914 0.000000 4 C 1.314284 2.091797 2.090114 0.000000 5 H 2.069989 3.041036 2.411815 1.077649 0.000000 6 C 2.505347 2.767028 3.485685 1.507545 2.197219 7 H 2.635527 2.449131 3.706875 2.138157 3.074756 8 H 3.203310 3.518100 4.108831 2.137556 2.540707 9 C 3.572077 3.877292 4.442840 2.528227 2.844916 10 H 3.491401 3.709767 4.289180 2.738078 3.135639 11 H 3.953274 4.497660 4.659717 2.756878 2.641347 12 C 4.848833 4.947560 5.807289 3.861047 4.247381 13 H 5.032495 4.897243 6.051429 4.259573 4.857124 14 C 5.953074 6.153953 6.868060 4.835512 5.014880 15 H 6.865690 6.966314 7.821347 5.797789 6.042189 16 H 6.151718 6.525570 6.969595 4.926921 4.871608 6 7 8 9 10 6 C 0.000000 7 H 1.085333 0.000000 8 H 1.086523 1.751833 0.000000 9 C 1.551638 2.170213 2.155646 0.000000 10 H 2.158665 2.507328 3.042829 1.086051 0.000000 11 H 2.167577 3.058786 2.487825 1.085333 1.752413 12 C 2.525429 2.742344 2.743986 1.507725 2.138218 13 H 2.873862 2.661945 3.198575 2.196931 2.517929 14 C 3.540945 3.908293 3.443372 2.505789 3.224727 15 H 4.420548 4.619361 4.259792 3.486656 4.124875 16 H 3.830038 4.441192 3.624620 2.766189 3.547821 11 12 13 14 15 11 H 0.000000 12 C 2.138313 0.000000 13 H 3.072756 1.077139 0.000000 14 C 2.636571 1.316518 2.073130 0.000000 15 H 3.706994 2.092596 2.417322 1.073326 0.000000 16 H 2.450406 2.093590 3.043300 1.074928 1.824002 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 2.971238 0.215200 0.123917 2 1 0 3.002658 1.289500 0.144896 3 1 0 3.886249 -0.291902 0.365683 4 6 0 1.869646 -0.441724 -0.162942 5 1 0 1.878304 -1.519337 -0.161964 6 6 0 0.544455 0.194010 -0.498206 7 1 0 0.643970 1.274650 -0.514355 8 1 0 0.223114 -0.119893 -1.487518 9 6 0 -0.553100 -0.209879 0.521512 10 1 0 -0.228783 0.087585 1.514407 11 1 0 -0.662724 -1.289662 0.521513 12 6 0 -1.871741 0.443171 0.192959 13 1 0 -1.887637 1.517304 0.271799 14 6 0 -2.959781 -0.199582 -0.176169 15 1 0 -3.873408 0.315714 -0.403734 16 1 0 -2.986046 -1.271134 -0.257150 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1443807 1.3587610 1.3405222 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0510685841 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) = -231.692470130 A.U. after 10 cycles Convg = 0.8178D-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 -0.002313079 0.000305031 -0.002477703 2 1 0.000016580 -0.000328728 0.000743945 3 1 -0.000037041 0.000135240 0.000407392 4 6 0.002328502 -0.001141020 0.001334240 5 1 -0.000176975 0.000278924 0.000276970 6 6 -0.000359814 0.000736752 0.000499676 7 1 0.000123320 -0.000319787 -0.000187531 8 1 -0.000033107 -0.000099952 -0.000531185 9 6 0.000376564 -0.000791422 -0.000055752 10 1 -0.000129626 0.000169378 0.000406096 11 1 -0.000110448 0.000330571 0.000032422 12 6 0.000885234 0.001070945 -0.000947358 13 1 0.000078042 -0.000102649 0.000521385 14 6 -0.000121276 -0.000244778 -0.000477362 15 1 -0.000214231 0.000032410 0.000266897 16 1 -0.000312646 -0.000030915 0.000187868 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477703 RMS 0.000753643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002520126 RMS 0.000422392 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 8.41D-01 RLast= 1.17D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00193 0.00251 0.00320 0.00846 0.01399 Eigenvalues --- 0.02559 0.02604 0.03081 0.04096 0.04235 Eigenvalues --- 0.05115 0.05354 0.05426 0.08963 0.09146 Eigenvalues --- 0.12494 0.12766 0.15438 0.15999 0.16007 Eigenvalues --- 0.16012 0.16036 0.16292 0.19838 0.21948 Eigenvalues --- 0.22032 0.22911 0.27945 0.28353 0.30065 Eigenvalues --- 0.34456 0.35475 0.36884 0.37519 0.37579 Eigenvalues --- 0.38046 0.39619 0.40832 0.41185 0.42808 Eigenvalues --- 0.52849 0.623581000.000001000.000001000.00000 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=-1.14577073D-04. Quartic linear search produced a step of -0.00329. Iteration 1 RMS(Cart)= 0.02886549 RMS(Int)= 0.00042026 Iteration 2 RMS(Cart)= 0.00062608 RMS(Int)= 0.00001759 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00001759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03139 -0.00021 0.00001 -0.00082 -0.00081 2.03058 R2 2.02901 -0.00023 0.00000 -0.00066 -0.00066 2.02835 R3 2.48364 0.00252 -0.00001 0.00283 0.00282 2.48645 R4 2.03646 -0.00035 0.00001 -0.00110 -0.00109 2.03537 R5 2.84885 0.00064 0.00000 0.00139 0.00138 2.85023 R6 2.05098 -0.00032 0.00001 -0.00114 -0.00113 2.04985 R7 2.05323 -0.00048 0.00001 -0.00110 -0.00110 2.05213 R8 2.93217 0.00050 0.00000 0.00164 0.00163 2.93380 R9 2.05234 -0.00030 0.00000 -0.00064 -0.00063 2.05170 R10 2.05098 -0.00031 0.00001 -0.00086 -0.00085 2.05013 R11 2.84919 0.00063 -0.00001 0.00151 0.00151 2.85069 R12 2.03550 -0.00013 0.00000 -0.00016 -0.00016 2.03534 R13 2.48786 -0.00066 -0.00001 -0.00108 -0.00108 2.48678 R14 2.02829 0.00004 0.00000 0.00001 0.00001 2.02830 R15 2.03132 -0.00019 0.00000 -0.00041 -0.00041 2.03091 A1 2.02940 -0.00002 -0.00001 0.00071 0.00066 2.03006 A2 2.12737 -0.00005 0.00002 -0.00092 -0.00095 2.12642 A3 2.12629 0.00009 -0.00001 0.00047 0.00041 2.12671 A4 2.08620 0.00040 0.00000 0.00134 0.00131 2.08751 A5 2.18284 -0.00055 0.00002 -0.00252 -0.00253 2.18031 A6 2.01413 0.00015 -0.00001 0.00110 0.00105 2.01518 A7 1.92047 -0.00015 0.00001 -0.00146 -0.00145 1.91902 A8 1.91839 -0.00015 0.00000 0.00063 0.00064 1.91903 A9 1.94536 0.00035 -0.00001 0.00006 0.00005 1.94541 A10 1.87678 0.00017 -0.00001 0.00202 0.00202 1.87879 A11 1.91114 -0.00016 0.00001 -0.00159 -0.00159 1.90955 A12 1.89019 -0.00006 -0.00001 0.00044 0.00043 1.89061 A13 1.89472 -0.00036 0.00000 -0.00281 -0.00280 1.89192 A14 1.90754 0.00003 0.00000 0.00135 0.00134 1.90888 A15 1.94195 0.00058 0.00000 0.00228 0.00228 1.94423 A16 1.87827 0.00019 -0.00001 0.00144 0.00144 1.87971 A17 1.91958 -0.00015 0.00000 -0.00124 -0.00124 1.91834 A18 1.92046 -0.00030 0.00001 -0.00106 -0.00105 1.91941 A19 2.01405 0.00031 -0.00001 0.00106 0.00100 2.01505 A20 2.18027 -0.00030 0.00001 -0.00085 -0.00089 2.17939 A21 2.08884 -0.00002 -0.00001 -0.00031 -0.00037 2.08848 A22 2.12767 -0.00010 0.00001 -0.00091 -0.00093 2.12674 A23 2.12705 -0.00012 0.00000 -0.00050 -0.00053 2.12651 A24 2.02842 0.00023 -0.00001 0.00154 0.00151 2.02992 D1 -3.12934 -0.00061 -0.00012 -0.00435 -0.00447 -3.13381 D2 0.00587 -0.00075 0.00002 -0.02005 -0.02003 -0.01416 D3 -0.00502 0.00038 0.00012 0.01430 0.01442 0.00939 D4 3.13018 0.00024 0.00026 -0.00140 -0.00115 3.12904 D5 0.04666 0.00016 -0.00010 0.05374 0.05364 0.10030 D6 2.11031 0.00019 -0.00010 0.05572 0.05562 2.16593 D7 -2.07701 0.00023 -0.00011 0.05672 0.05661 -2.02040 D8 -3.10108 0.00003 0.00004 0.03862 0.03866 -3.06243 D9 -1.03743 0.00006 0.00004 0.04059 0.04064 -0.99680 D10 1.05843 0.00010 0.00003 0.04160 0.04162 1.10005 D11 1.01331 0.00006 -0.00004 0.01312 0.01308 1.02639 D12 -1.03075 0.00001 -0.00003 0.01223 0.01220 -1.01855 D13 3.12806 -0.00001 -0.00004 0.01116 0.01112 3.13918 D14 -1.11576 0.00012 -0.00005 0.01601 0.01596 -1.09980 D15 3.12336 0.00008 -0.00004 0.01512 0.01508 3.13844 D16 0.99898 0.00006 -0.00005 0.01406 0.01400 1.01299 D17 3.12573 0.00004 -0.00004 0.01423 0.01418 3.13991 D18 1.08166 0.00000 -0.00003 0.01334 0.01330 1.09497 D19 -1.04271 -0.00002 -0.00004 0.01227 0.01223 -1.03049 D20 -1.13341 0.00032 -0.00001 0.03142 0.03142 -1.10200 D21 2.00261 -0.00003 -0.00001 0.01164 0.01162 2.01423 D22 0.96672 0.00014 0.00000 0.02856 0.02856 0.99528 D23 -2.18044 -0.00021 -0.00001 0.00877 0.00877 -2.17168 D24 3.03293 0.00010 -0.00001 0.02892 0.02892 3.06185 D25 -0.11423 -0.00025 -0.00001 0.00914 0.00913 -0.10510 D26 -3.13619 0.00044 -0.00001 0.01652 0.01651 -3.11968 D27 0.01630 -0.00004 0.00001 0.00186 0.00187 0.01817 D28 -0.00039 0.00007 -0.00001 -0.00404 -0.00405 -0.00444 D29 -3.13108 -0.00041 0.00000 -0.01870 -0.01869 3.13341 Item Value Threshold Converged? Maximum Force 0.002520 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.115110 0.001800 NO RMS Displacement 0.028966 0.001200 NO Predicted change in Energy=-5.842890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.064839 -1.832139 0.073779 2 1 0 -3.792413 -1.041625 0.092553 3 1 0 -3.418247 -2.796779 -0.237131 4 6 0 -1.810369 -1.629048 0.414841 5 1 0 -1.109433 -2.445906 0.375887 6 6 0 -1.236838 -0.302527 0.846474 7 1 0 -2.029299 0.433292 0.931484 8 1 0 -0.771922 -0.399952 1.823015 9 6 0 -0.165670 0.206296 -0.155505 10 1 0 -0.628819 0.302512 -1.132752 11 1 0 0.628135 -0.528618 -0.237630 12 6 0 0.404490 1.534629 0.275873 13 1 0 -0.297968 2.350316 0.311360 14 6 0 1.656948 1.738171 0.624634 15 1 0 2.006863 2.701596 0.943093 16 1 0 2.385264 0.948024 0.609552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074537 0.000000 3 H 1.073356 1.824625 0.000000 4 C 1.315775 2.092232 2.091395 0.000000 5 H 2.071615 3.041490 2.414441 1.077073 0.000000 6 C 2.505665 2.765072 3.486264 1.508277 2.198125 7 H 2.634422 2.446989 3.705158 2.137310 3.073210 8 H 3.220008 3.539719 4.122137 2.138224 2.528640 9 C 3.551474 3.843450 4.427683 2.529588 2.864828 10 H 3.456392 3.649165 4.264815 2.742631 3.171873 11 H 3.928638 4.462448 4.638724 2.753719 2.659236 12 C 4.838617 4.927950 5.799792 3.864423 4.259886 13 H 5.020453 4.874863 6.043970 4.258333 4.864810 14 C 5.945236 6.140514 6.860468 4.837816 5.022075 15 H 6.858033 6.954618 7.813889 5.796963 6.043988 16 H 6.141659 6.510736 6.958532 4.927733 4.877117 6 7 8 9 10 6 C 0.000000 7 H 1.084735 0.000000 8 H 1.085943 1.752176 0.000000 9 C 1.552502 2.169374 2.156298 0.000000 10 H 2.157103 2.497902 3.041463 1.085715 0.000000 11 H 2.168991 3.058440 2.494589 1.084883 1.752699 12 C 2.528772 2.750654 2.742298 1.508522 2.137771 13 H 2.864507 2.656509 3.173911 2.198246 2.527533 14 C 3.547910 3.922408 3.450667 2.505433 3.220909 15 H 4.422181 4.629896 4.256232 3.486163 4.124506 16 H 3.839223 4.456114 3.641065 2.764550 3.540763 11 12 13 14 15 11 H 0.000000 12 C 2.137918 0.000000 13 H 3.073649 1.077057 0.000000 14 C 2.634443 1.315946 2.072332 0.000000 15 H 3.705304 2.091552 2.415518 1.073332 0.000000 16 H 2.446567 2.092585 3.042215 1.074711 1.824678 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 2.961699 0.214590 0.146384 2 1 0 2.984725 1.288524 0.174026 3 1 0 3.877674 -0.287476 0.393393 4 6 0 1.871232 -0.448204 -0.174315 5 1 0 1.886498 -1.525128 -0.183636 6 6 0 0.545798 0.184477 -0.517594 7 1 0 0.650523 1.263317 -0.559883 8 1 0 0.216431 -0.152898 -1.495841 9 6 0 -0.547056 -0.187485 0.520470 10 1 0 -0.218184 0.147786 1.499354 11 1 0 -0.653520 -1.266409 0.559944 12 6 0 -1.871147 0.448772 0.177542 13 1 0 -1.884339 1.525673 0.190241 14 6 0 -2.960759 -0.212013 -0.150823 15 1 0 -3.873659 0.291787 -0.405461 16 1 0 -2.984753 -1.286000 -0.182121 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0186645 1.3609279 1.3432398 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0585645875 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) = -231.692522668 A.U. after 11 cycles Convg = 0.1890D-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 -0.000403308 0.000099539 -0.000173869 2 1 -0.000131225 0.000002432 0.000239739 3 1 0.000013480 0.000027546 -0.000123816 4 6 0.000770450 -0.000365767 -0.000476109 5 1 -0.000081703 -0.000051245 0.000419964 6 6 -0.000043230 0.000490013 0.000449398 7 1 -0.000064340 0.000041602 -0.000007734 8 1 -0.000035454 -0.000060415 -0.000187020 9 6 0.000146902 -0.000266520 -0.000552613 10 1 -0.000098305 -0.000099540 0.000070923 11 1 0.000001062 0.000084401 -0.000075380 12 6 -0.000472119 0.000025276 0.000766392 13 1 0.000142644 0.000073612 -0.000378277 14 6 0.000165013 -0.000161649 0.000480973 15 1 0.000076734 0.000081126 -0.000216034 16 1 0.000013399 0.000079592 -0.000236535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770450 RMS 0.000279311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000491806 RMS 0.000142472 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 5 6 7 8 Trust test= 8.99D-01 RLast= 1.41D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00175 0.00253 0.00293 0.00901 0.01642 Eigenvalues --- 0.02581 0.02605 0.03357 0.04108 0.04247 Eigenvalues --- 0.05068 0.05329 0.05403 0.08989 0.09137 Eigenvalues --- 0.12324 0.12752 0.15232 0.15998 0.16003 Eigenvalues --- 0.16015 0.16035 0.16313 0.19354 0.21919 Eigenvalues --- 0.22056 0.23466 0.27972 0.28243 0.30026 Eigenvalues --- 0.34453 0.35465 0.36868 0.37487 0.37529 Eigenvalues --- 0.38061 0.39643 0.40977 0.41174 0.42965 Eigenvalues --- 0.53054 0.610341000.000001000.000001000.00000 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=-3.51043905D-05. Quartic linear search produced a step of -0.07667. Iteration 1 RMS(Cart)= 0.01338066 RMS(Int)= 0.00009541 Iteration 2 RMS(Cart)= 0.00013062 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03058 0.00009 0.00006 -0.00027 -0.00021 2.03037 R2 2.02835 0.00001 0.00005 -0.00015 -0.00010 2.02825 R3 2.48645 0.00049 -0.00022 0.00320 0.00299 2.48944 R4 2.03537 -0.00003 0.00008 -0.00064 -0.00055 2.03482 R5 2.85023 0.00022 -0.00011 0.00109 0.00099 2.85122 R6 2.04985 0.00007 0.00009 -0.00043 -0.00034 2.04951 R7 2.05213 -0.00018 0.00008 -0.00093 -0.00084 2.05129 R8 2.93380 0.00001 -0.00013 0.00074 0.00061 2.93442 R9 2.05170 -0.00003 0.00005 -0.00038 -0.00033 2.05137 R10 2.05013 -0.00005 0.00007 -0.00058 -0.00051 2.04962 R11 2.85069 0.00018 -0.00012 0.00127 0.00116 2.85185 R12 2.03534 -0.00005 0.00001 -0.00020 -0.00019 2.03515 R13 2.48678 0.00025 0.00008 0.00021 0.00029 2.48707 R14 2.02830 0.00003 0.00000 0.00007 0.00007 2.02837 R15 2.03091 -0.00005 0.00003 -0.00027 -0.00024 2.03067 A1 2.03006 -0.00002 -0.00005 0.00049 0.00044 2.03050 A2 2.12642 0.00001 0.00007 -0.00079 -0.00072 2.12570 A3 2.12671 0.00001 -0.00003 0.00031 0.00028 2.12699 A4 2.08751 0.00021 -0.00010 0.00155 0.00144 2.08894 A5 2.18031 -0.00034 0.00019 -0.00294 -0.00276 2.17755 A6 2.01518 0.00013 -0.00008 0.00154 0.00145 2.01663 A7 1.91902 0.00010 0.00011 0.00005 0.00016 1.91918 A8 1.91903 0.00003 -0.00005 0.00010 0.00005 1.91908 A9 1.94541 -0.00026 0.00000 -0.00171 -0.00171 1.94370 A10 1.87879 0.00000 -0.00015 0.00153 0.00137 1.88017 A11 1.90955 0.00005 0.00012 -0.00031 -0.00018 1.90937 A12 1.89061 0.00010 -0.00003 0.00045 0.00042 1.89103 A13 1.89192 -0.00005 0.00021 -0.00181 -0.00160 1.89033 A14 1.90888 0.00014 -0.00010 0.00129 0.00119 1.91007 A15 1.94423 -0.00022 -0.00018 -0.00008 -0.00025 1.94398 A16 1.87971 -0.00004 -0.00011 0.00043 0.00032 1.88003 A17 1.91834 0.00018 0.00010 0.00078 0.00088 1.91922 A18 1.91941 0.00000 0.00008 -0.00061 -0.00053 1.91888 A19 2.01505 0.00010 -0.00008 0.00106 0.00097 2.01602 A20 2.17939 -0.00013 0.00007 -0.00090 -0.00085 2.17853 A21 2.08848 0.00004 0.00003 0.00006 0.00008 2.08855 A22 2.12674 0.00003 0.00007 -0.00025 -0.00019 2.12655 A23 2.12651 -0.00003 0.00004 -0.00046 -0.00043 2.12609 A24 2.02992 0.00000 -0.00012 0.00074 0.00061 2.03053 D1 -3.13381 -0.00029 0.00034 -0.01716 -0.01682 3.13256 D2 -0.01416 -0.00016 0.00154 -0.00880 -0.00726 -0.02142 D3 0.00939 -0.00017 -0.00111 -0.01643 -0.01754 -0.00814 D4 3.12904 -0.00004 0.00009 -0.00807 -0.00798 3.12106 D5 0.10030 -0.00006 -0.00411 0.02608 0.02196 0.12226 D6 2.16593 0.00001 -0.00426 0.02804 0.02378 2.18971 D7 -2.02040 -0.00002 -0.00434 0.02757 0.02323 -1.99718 D8 -3.06243 0.00006 -0.00296 0.03413 0.03117 -3.03126 D9 -0.99680 0.00014 -0.00312 0.03610 0.03298 -0.96382 D10 1.10005 0.00011 -0.00319 0.03562 0.03243 1.13248 D11 1.02639 0.00001 -0.00100 0.00625 0.00525 1.03164 D12 -1.01855 0.00001 -0.00094 0.00605 0.00511 -1.01344 D13 3.13918 0.00006 -0.00085 0.00599 0.00514 -3.13887 D14 -1.09980 0.00002 -0.00122 0.00752 0.00629 -1.09350 D15 3.13844 0.00002 -0.00116 0.00731 0.00616 -3.13859 D16 1.01299 0.00007 -0.00107 0.00726 0.00618 1.01917 D17 3.13991 -0.00006 -0.00109 0.00561 0.00452 -3.13876 D18 1.09497 -0.00006 -0.00102 0.00540 0.00438 1.09935 D19 -1.03049 -0.00001 -0.00094 0.00534 0.00441 -1.02608 D20 -1.10200 -0.00012 -0.00241 -0.00793 -0.01034 -1.11234 D21 2.01423 0.00012 -0.00089 0.00222 0.00133 2.01556 D22 0.99528 -0.00021 -0.00219 -0.00973 -0.01192 0.98335 D23 -2.17168 0.00003 -0.00067 0.00042 -0.00025 -2.17193 D24 3.06185 -0.00015 -0.00222 -0.00910 -0.01132 3.05053 D25 -0.10510 0.00009 -0.00070 0.00106 0.00036 -0.10475 D26 -3.11968 -0.00033 -0.00127 -0.01050 -0.01176 -3.13145 D27 0.01817 0.00009 -0.00014 -0.00106 -0.00121 0.01696 D28 -0.00444 -0.00008 0.00031 0.00006 0.00037 -0.00407 D29 3.13341 0.00034 0.00143 0.00950 0.01093 -3.13885 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.062251 0.001800 NO RMS Displacement 0.013402 0.001200 NO Predicted change in Energy=-1.805084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059241 -1.830599 0.062210 2 1 0 -3.783437 -1.036962 0.070854 3 1 0 -3.411697 -2.793443 -0.255098 4 6 0 -1.807728 -1.632145 0.422424 5 1 0 -1.112139 -2.453989 0.408828 6 6 0 -1.237086 -0.303880 0.854348 7 1 0 -2.031427 0.429265 0.942553 8 1 0 -0.767717 -0.401403 1.828251 9 6 0 -0.171798 0.208505 -0.152575 10 1 0 -0.642573 0.308548 -1.125590 11 1 0 0.621422 -0.525593 -0.243587 12 6 0 0.401953 1.535249 0.281067 13 1 0 -0.296956 2.353904 0.315172 14 6 0 1.657367 1.735955 0.621316 15 1 0 2.012780 2.700043 0.931698 16 1 0 2.384159 0.944787 0.597656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074428 0.000000 3 H 1.073302 1.824735 0.000000 4 C 1.317354 2.093148 2.092933 0.000000 5 H 2.073635 3.042700 2.417436 1.076780 0.000000 6 C 2.505714 2.763182 3.486793 1.508800 2.199333 7 H 2.634083 2.445244 3.704775 2.137753 3.072964 8 H 3.226853 3.547809 4.129507 2.138386 2.519225 9 C 3.541385 3.826885 4.418048 2.528811 2.878939 10 H 3.439056 3.620346 4.248312 2.742303 3.194768 11 H 3.917121 4.445578 4.627022 2.751145 2.673872 12 C 4.832877 4.917108 5.793874 3.864590 4.268819 13 H 5.020386 4.869622 6.043344 4.264097 4.877410 14 C 5.939638 6.131430 6.854120 4.836377 5.027022 15 H 6.856247 6.949993 7.811007 5.798577 6.050005 16 H 6.133521 6.499546 6.949353 4.923739 4.879696 6 7 8 9 10 6 C 0.000000 7 H 1.084556 0.000000 8 H 1.085498 1.752551 0.000000 9 C 1.552827 2.169393 2.156567 0.000000 10 H 2.156077 2.494134 3.040537 1.085539 0.000000 11 H 2.169947 3.058806 2.497527 1.084611 1.752543 12 C 2.529327 2.753562 2.740899 1.509134 2.138811 13 H 2.870256 2.665752 3.178481 2.199361 2.525614 14 C 3.548674 3.926555 3.450511 2.505565 3.221629 15 H 4.426191 4.638121 4.260744 3.486516 4.123419 16 H 3.839072 4.458937 3.641554 2.763670 3.540548 11 12 13 14 15 11 H 0.000000 12 C 2.137873 0.000000 13 H 3.073619 1.076955 0.000000 14 C 2.633598 1.316099 2.072429 0.000000 15 H 3.704308 2.091609 2.415533 1.073369 0.000000 16 H 2.444780 2.092370 3.042003 1.074585 1.824946 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 2.956795 -0.217065 -0.153138 2 1 0 2.974875 -1.291213 -0.169672 3 1 0 3.871692 0.278707 -0.416105 4 6 0 1.871059 0.453888 0.173086 5 1 0 1.893279 1.530354 0.186601 6 6 0 0.545947 -0.174023 0.528449 7 1 0 0.652833 -1.251204 0.595664 8 1 0 0.213173 0.186138 1.496876 9 6 0 -0.543777 0.171559 -0.522430 10 1 0 -0.211655 -0.191443 -1.490066 11 1 0 -0.649062 1.248779 -0.592380 12 6 0 -1.870294 -0.453197 -0.165335 13 1 0 -1.888877 -1.529968 -0.158150 14 6 0 -2.959509 0.219134 0.140767 15 1 0 -3.877120 -0.275445 0.396700 16 1 0 -2.980464 1.293514 0.142135 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9308337 1.3626173 1.3452125 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0521937418 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) = -231.692526213 A.U. after 13 cycles Convg = 0.3863D-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 0.001735642 0.000215780 0.000145361 2 1 -0.000062369 0.000150928 -0.000229105 3 1 -0.000083462 -0.000115764 0.000319325 4 6 -0.001777290 -0.000294850 0.000117701 5 1 0.000162060 0.000048879 -0.000506123 6 6 0.000148440 -0.000141069 0.000178133 7 1 -0.000078643 0.000118524 0.000001017 8 1 0.000021799 0.000037409 0.000057623 9 6 -0.000061866 0.000126817 0.000153302 10 1 0.000024821 0.000035387 -0.000047930 11 1 0.000036622 -0.000101115 -0.000006130 12 6 -0.000103975 -0.000032441 -0.000309442 13 1 -0.000034084 -0.000035826 0.000055974 14 6 0.000005821 0.000060337 -0.000180873 15 1 0.000022738 -0.000056132 0.000157179 16 1 0.000043745 -0.000016862 0.000093987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777290 RMS 0.000386579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001612572 RMS 0.000216548 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 5 6 7 8 9 Trust test= 1.96D-01 RLast= 7.96D-02 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00152 0.00249 0.00275 0.01033 0.01753 Eigenvalues --- 0.02589 0.03149 0.03731 0.04140 0.04254 Eigenvalues --- 0.05046 0.05310 0.05394 0.08988 0.09129 Eigenvalues --- 0.12431 0.12733 0.15251 0.16000 0.16003 Eigenvalues --- 0.16015 0.16033 0.16265 0.19222 0.21883 Eigenvalues --- 0.22107 0.23523 0.27961 0.28288 0.29956 Eigenvalues --- 0.34510 0.35494 0.36861 0.37432 0.37522 Eigenvalues --- 0.38057 0.39605 0.40882 0.41165 0.42856 Eigenvalues --- 0.53970 0.681441000.000001000.000001000.00000 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=-5.84785761D-06. Quartic linear search produced a step of -0.44531. Iteration 1 RMS(Cart)= 0.00449300 RMS(Int)= 0.00001561 Iteration 2 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03037 0.00015 0.00009 0.00018 0.00027 2.03065 R2 2.02825 0.00004 0.00004 0.00005 0.00010 2.02834 R3 2.48944 -0.00161 -0.00133 -0.00087 -0.00220 2.48724 R4 2.03482 0.00007 0.00025 -0.00007 0.00018 2.03500 R5 2.85122 0.00005 -0.00044 0.00056 0.00012 2.85133 R6 2.04951 0.00014 0.00015 0.00013 0.00028 2.04979 R7 2.05129 0.00006 0.00037 -0.00029 0.00008 2.05137 R8 2.93442 0.00000 -0.00027 0.00020 -0.00007 2.93435 R9 2.05137 0.00004 0.00015 -0.00007 0.00008 2.05145 R10 2.04962 0.00010 0.00023 -0.00004 0.00018 2.04980 R11 2.85185 -0.00015 -0.00052 0.00017 -0.00034 2.85151 R12 2.03515 0.00000 0.00009 -0.00007 0.00001 2.03516 R13 2.48707 0.00009 -0.00013 0.00031 0.00018 2.48725 R14 2.02837 0.00000 -0.00003 0.00004 0.00001 2.02839 R15 2.03067 0.00004 0.00011 -0.00002 0.00008 2.03075 A1 2.03050 -0.00001 -0.00020 -0.00010 -0.00030 2.03019 A2 2.12570 0.00004 0.00032 0.00006 0.00037 2.12608 A3 2.12699 -0.00003 -0.00012 0.00004 -0.00009 2.12690 A4 2.08894 -0.00007 -0.00064 0.00048 -0.00017 2.08877 A5 2.17755 0.00010 0.00123 -0.00077 0.00045 2.17800 A6 2.01663 -0.00004 -0.00065 0.00021 -0.00046 2.01618 A7 1.91918 0.00005 -0.00007 0.00023 0.00015 1.91933 A8 1.91908 0.00008 -0.00002 0.00009 0.00007 1.91915 A9 1.94370 -0.00015 0.00076 -0.00104 -0.00028 1.94342 A10 1.88017 -0.00003 -0.00061 0.00057 -0.00004 1.88012 A11 1.90937 0.00002 0.00008 -0.00012 -0.00004 1.90933 A12 1.89103 0.00003 -0.00019 0.00034 0.00015 1.89118 A13 1.89033 0.00008 0.00071 -0.00027 0.00044 1.89077 A14 1.91007 -0.00006 -0.00053 0.00019 -0.00033 1.90974 A15 1.94398 -0.00003 0.00011 -0.00036 -0.00025 1.94373 A16 1.88003 -0.00001 -0.00014 0.00005 -0.00010 1.87994 A17 1.91922 -0.00005 -0.00039 0.00039 0.00000 1.91922 A18 1.91888 0.00006 0.00024 0.00001 0.00024 1.91912 A19 2.01602 -0.00002 -0.00043 0.00027 -0.00016 2.01586 A20 2.17853 -0.00002 0.00038 -0.00040 -0.00001 2.17852 A21 2.08855 0.00004 -0.00003 0.00018 0.00016 2.08871 A22 2.12655 0.00005 0.00009 0.00014 0.00023 2.12678 A23 2.12609 0.00003 0.00019 -0.00003 0.00016 2.12625 A24 2.03053 -0.00008 -0.00027 -0.00012 -0.00038 2.03015 D1 3.13256 0.00029 0.00749 0.00328 0.01077 -3.13986 D2 -0.02142 0.00012 0.00323 -0.00481 -0.00158 -0.02301 D3 -0.00814 0.00038 0.00781 0.00796 0.01577 0.00763 D4 3.12106 0.00022 0.00355 -0.00013 0.00342 3.12448 D5 0.12226 0.00004 -0.00978 0.01193 0.00215 0.12441 D6 2.18971 0.00009 -0.01059 0.01282 0.00223 2.19194 D7 -1.99718 0.00008 -0.01034 0.01262 0.00228 -1.99490 D8 -3.03126 -0.00012 -0.01388 0.00414 -0.00974 -3.04100 D9 -0.96382 -0.00007 -0.01469 0.00503 -0.00966 -0.97348 D10 1.13248 -0.00008 -0.01444 0.00483 -0.00961 1.12287 D11 1.03164 -0.00001 -0.00234 0.00069 -0.00164 1.03000 D12 -1.01344 -0.00001 -0.00228 0.00068 -0.00160 -1.01504 D13 -3.13887 -0.00004 -0.00229 0.00078 -0.00151 -3.14038 D14 -1.09350 0.00001 -0.00280 0.00118 -0.00163 -1.09513 D15 -3.13859 0.00000 -0.00274 0.00116 -0.00158 -3.14016 D16 1.01917 -0.00002 -0.00275 0.00126 -0.00149 1.01768 D17 -3.13876 0.00001 -0.00201 0.00037 -0.00164 -3.14040 D18 1.09935 0.00001 -0.00195 0.00036 -0.00159 1.09776 D19 -1.02608 -0.00001 -0.00196 0.00046 -0.00150 -1.02758 D20 -1.11234 -0.00001 0.00461 -0.01110 -0.00649 -1.11883 D21 2.01556 -0.00010 -0.00059 -0.00721 -0.00780 2.00776 D22 0.98335 0.00005 0.00531 -0.01140 -0.00610 0.97726 D23 -2.17193 -0.00005 0.00011 -0.00752 -0.00741 -2.17933 D24 3.05053 0.00004 0.00504 -0.01110 -0.00607 3.04447 D25 -0.10475 -0.00005 -0.00016 -0.00722 -0.00738 -0.11212 D26 -3.13145 0.00019 0.00524 -0.00284 0.00240 -3.12905 D27 0.01696 -0.00002 0.00054 -0.00016 0.00037 0.01734 D28 -0.00407 0.00008 -0.00017 0.00120 0.00103 -0.00304 D29 -3.13885 -0.00012 -0.00487 0.00387 -0.00099 -3.13984 Item Value Threshold Converged? Maximum Force 0.001613 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.017854 0.001800 NO RMS Displacement 0.004497 0.001200 NO Predicted change in Energy=-9.316831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058273 -1.829458 0.063626 2 1 0 -3.782672 -1.035821 0.073047 3 1 0 -3.412009 -2.793014 -0.250253 4 6 0 -1.807760 -1.631805 0.423493 5 1 0 -1.110042 -2.451724 0.399380 6 6 0 -1.235653 -0.303922 0.854864 7 1 0 -2.029484 0.429769 0.944947 8 1 0 -0.764349 -0.402002 1.827823 9 6 0 -0.172289 0.208095 -0.154222 10 1 0 -0.644302 0.307203 -1.126780 11 1 0 0.621026 -0.525988 -0.245686 12 6 0 0.401352 1.535251 0.277669 13 1 0 -0.296731 2.354829 0.306305 14 6 0 1.655380 1.735048 0.623878 15 1 0 2.010538 2.699061 0.934808 16 1 0 2.381151 0.942719 0.606627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074571 0.000000 3 H 1.073354 1.824730 0.000000 4 C 1.316188 2.092436 2.091877 0.000000 5 H 2.072571 3.042076 2.416103 1.076875 0.000000 6 C 2.505047 2.763010 3.486171 1.508861 2.199158 7 H 2.634243 2.445778 3.704889 2.138028 3.073437 8 H 3.226779 3.548414 4.128612 2.138519 2.522163 9 C 3.539489 3.825421 4.417200 2.528587 2.874107 10 H 3.436516 3.618380 4.247334 2.741667 3.187124 11 H 3.915603 4.444556 4.626531 2.751297 2.668550 12 C 4.830744 4.915114 5.792607 3.864154 4.265571 13 H 5.019289 4.868542 6.042764 4.264996 4.875765 14 C 5.936169 6.128094 6.851705 4.834169 5.022649 15 H 6.852684 6.946456 7.808409 5.796313 6.046096 16 H 6.129205 6.495541 6.946269 4.920233 4.873769 6 7 8 9 10 6 C 0.000000 7 H 1.084704 0.000000 8 H 1.085540 1.752678 0.000000 9 C 1.552790 2.169443 2.156677 0.000000 10 H 2.156405 2.495156 3.040899 1.085582 0.000000 11 H 2.169742 3.058804 2.496814 1.084708 1.752595 12 C 2.528931 2.752510 2.741312 1.508952 2.138684 13 H 2.872533 2.667612 3.183364 2.199099 2.523353 14 C 3.545253 3.922379 3.445512 2.505473 3.223674 15 H 4.422900 4.633742 4.256062 3.486492 4.125445 16 H 3.833668 4.453233 3.632323 2.763806 3.544284 11 12 13 14 15 11 H 0.000000 12 C 2.137959 0.000000 13 H 3.073448 1.076962 0.000000 14 C 2.634068 1.316193 2.072612 0.000000 15 H 3.704761 2.091832 2.415989 1.073376 0.000000 16 H 2.445728 2.092586 3.042253 1.074629 1.824772 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 2.955169 -0.218237 -0.151096 2 1 0 2.973238 -1.292598 -0.162332 3 1 0 3.871380 0.275934 -0.412708 4 6 0 1.870825 0.454156 0.172072 5 1 0 1.890795 1.530844 0.170420 6 6 0 0.544838 -0.170832 0.529576 7 1 0 0.650770 -1.247841 0.603156 8 1 0 0.211120 0.195157 1.495538 9 6 0 -0.543115 0.169502 -0.524790 10 1 0 -0.209563 -0.197734 -1.490383 11 1 0 -0.648336 1.246491 -0.599721 12 6 0 -1.869795 -0.453937 -0.166767 13 1 0 -1.889478 -1.530701 -0.160574 14 6 0 -2.957553 0.219450 0.142586 15 1 0 -3.874994 -0.274063 0.401201 16 1 0 -2.977148 1.293895 0.145913 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9067612 1.3637931 1.3465565 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0936626897 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) = -231.692533554 A.U. after 9 cycles Convg = 0.9617D-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 0.000030162 -0.000116460 0.000326095 2 1 -0.000048002 0.000038493 -0.000037634 3 1 -0.000006652 0.000009374 -0.000077264 4 6 0.000021716 0.000163762 -0.000598391 5 1 -0.000010838 -0.000064966 0.000196628 6 6 0.000007364 -0.000096895 0.000193448 7 1 -0.000028117 0.000022223 0.000018999 8 1 0.000020587 0.000055388 0.000013257 9 6 0.000018116 0.000020667 0.000063234 10 1 0.000006316 0.000007483 0.000007151 11 1 0.000013037 -0.000041285 -0.000000137 12 6 0.000053393 0.000051503 -0.000207651 13 1 -0.000003279 -0.000024627 0.000065082 14 6 -0.000082736 0.000011933 -0.000069508 15 1 0.000001844 -0.000025257 0.000074946 16 1 0.000007090 -0.000011337 0.000031746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598391 RMS 0.000120084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000133596 RMS 0.000042394 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 Trust test= 7.88D-01 RLast= 3.16D-02 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00188 0.00232 0.00253 0.01670 0.02186 Eigenvalues --- 0.02575 0.03264 0.03538 0.04118 0.04257 Eigenvalues --- 0.05128 0.05317 0.05400 0.08984 0.09120 Eigenvalues --- 0.12467 0.12799 0.15338 0.15987 0.16001 Eigenvalues --- 0.16008 0.16033 0.16286 0.19188 0.21822 Eigenvalues --- 0.22090 0.23195 0.27960 0.28292 0.29827 Eigenvalues --- 0.34483 0.35485 0.36857 0.37453 0.37523 Eigenvalues --- 0.38055 0.39633 0.40884 0.41175 0.42842 Eigenvalues --- 0.54021 0.657351000.000001000.000001000.00000 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=-3.12516096D-06. Quartic linear search produced a step of -0.17551. Iteration 1 RMS(Cart)= 0.00351571 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03065 0.00006 -0.00005 0.00011 0.00007 2.03071 R2 2.02834 0.00002 -0.00002 0.00012 0.00010 2.02845 R3 2.48724 -0.00002 0.00039 -0.00067 -0.00028 2.48695 R4 2.03500 0.00004 -0.00003 0.00005 0.00002 2.03502 R5 2.85133 0.00003 -0.00002 0.00015 0.00013 2.85147 R6 2.04979 0.00004 -0.00005 0.00009 0.00004 2.04984 R7 2.05137 0.00002 -0.00001 0.00000 -0.00001 2.05136 R8 2.93435 0.00003 0.00001 0.00006 0.00007 2.93442 R9 2.05145 -0.00001 -0.00001 -0.00003 -0.00004 2.05141 R10 2.04980 0.00004 -0.00003 0.00006 0.00003 2.04983 R11 2.85151 -0.00004 0.00006 -0.00015 -0.00009 2.85142 R12 2.03516 -0.00001 0.00000 -0.00003 -0.00003 2.03513 R13 2.48725 -0.00006 -0.00003 0.00011 0.00008 2.48732 R14 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 R15 2.03075 0.00001 -0.00001 0.00008 0.00007 2.03082 A1 2.03019 -0.00003 0.00005 -0.00015 -0.00010 2.03010 A2 2.12608 0.00002 -0.00007 0.00001 -0.00005 2.12603 A3 2.12690 0.00001 0.00002 0.00014 0.00016 2.12706 A4 2.08877 -0.00001 0.00003 0.00001 0.00004 2.08881 A5 2.17800 0.00006 -0.00008 0.00019 0.00011 2.17811 A6 2.01618 -0.00004 0.00008 -0.00011 -0.00004 2.01614 A7 1.91933 0.00001 -0.00003 -0.00003 -0.00005 1.91928 A8 1.91915 0.00007 -0.00001 0.00030 0.00029 1.91943 A9 1.94342 -0.00007 0.00005 -0.00026 -0.00021 1.94321 A10 1.88012 -0.00002 0.00001 -0.00007 -0.00006 1.88006 A11 1.90933 0.00004 0.00001 0.00001 0.00002 1.90935 A12 1.89118 -0.00002 -0.00003 0.00006 0.00003 1.89121 A13 1.89077 0.00002 -0.00008 0.00024 0.00017 1.89094 A14 1.90974 -0.00002 0.00006 -0.00021 -0.00016 1.90958 A15 1.94373 -0.00001 0.00004 -0.00022 -0.00018 1.94355 A16 1.87994 0.00000 0.00002 0.00002 0.00003 1.87997 A17 1.91922 -0.00001 0.00000 0.00000 0.00000 1.91922 A18 1.91912 0.00003 -0.00004 0.00018 0.00014 1.91926 A19 2.01586 0.00001 0.00003 0.00005 0.00008 2.01594 A20 2.17852 -0.00003 0.00000 -0.00024 -0.00024 2.17828 A21 2.08871 0.00001 -0.00003 0.00014 0.00011 2.08881 A22 2.12678 0.00002 -0.00004 0.00014 0.00010 2.12688 A23 2.12625 0.00000 -0.00003 0.00006 0.00003 2.12628 A24 2.03015 -0.00002 0.00007 -0.00019 -0.00012 2.03002 D1 -3.13986 -0.00004 -0.00189 -0.00015 -0.00204 3.14129 D2 -0.02301 0.00010 0.00028 0.00416 0.00444 -0.01857 D3 0.00763 -0.00013 -0.00277 -0.00212 -0.00489 0.00274 D4 3.12448 0.00001 -0.00060 0.00219 0.00159 3.12607 D5 0.12441 -0.00008 -0.00038 -0.00460 -0.00498 0.11944 D6 2.19194 -0.00006 -0.00039 -0.00452 -0.00491 2.18702 D7 -1.99490 -0.00008 -0.00040 -0.00442 -0.00482 -1.99972 D8 -3.04100 0.00006 0.00171 -0.00045 0.00126 -3.03974 D9 -0.97348 0.00008 0.00170 -0.00037 0.00132 -0.97215 D10 1.12287 0.00006 0.00169 -0.00027 0.00142 1.12429 D11 1.03000 -0.00002 0.00029 -0.00136 -0.00107 1.02893 D12 -1.01504 -0.00001 0.00028 -0.00140 -0.00112 -1.01615 D13 -3.14038 -0.00003 0.00026 -0.00133 -0.00107 -3.14145 D14 -1.09513 0.00000 0.00029 -0.00116 -0.00088 -1.09601 D15 -3.14016 0.00000 0.00028 -0.00120 -0.00092 -3.14109 D16 1.01768 -0.00001 0.00026 -0.00114 -0.00088 1.01681 D17 -3.14040 0.00001 0.00029 -0.00111 -0.00083 -3.14122 D18 1.09776 0.00002 0.00028 -0.00115 -0.00087 1.09688 D19 -1.02758 0.00000 0.00026 -0.00109 -0.00083 -1.02841 D20 -1.11883 0.00002 0.00114 -0.00327 -0.00213 -1.12097 D21 2.00776 -0.00005 0.00137 -0.00733 -0.00596 2.00180 D22 0.97726 0.00003 0.00107 -0.00311 -0.00204 0.97522 D23 -2.17933 -0.00004 0.00130 -0.00717 -0.00587 -2.18520 D24 3.04447 0.00004 0.00106 -0.00298 -0.00191 3.04255 D25 -0.11212 -0.00003 0.00129 -0.00704 -0.00574 -0.11786 D26 -3.12905 0.00010 -0.00042 0.00453 0.00411 -3.12494 D27 0.01734 0.00001 -0.00007 0.00141 0.00135 0.01868 D28 -0.00304 0.00003 -0.00018 0.00032 0.00014 -0.00290 D29 -3.13984 -0.00006 0.00017 -0.00280 -0.00263 3.14072 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.012329 0.001800 NO RMS Displacement 0.003517 0.001200 NO Predicted change in Energy=-1.910673D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058951 -1.829662 0.066860 2 1 0 -3.783358 -1.036009 0.078063 3 1 0 -3.413522 -2.793197 -0.246321 4 6 0 -1.807052 -1.631309 0.420931 5 1 0 -1.109779 -2.451626 0.397031 6 6 0 -1.234324 -0.303773 0.852796 7 1 0 -2.027977 0.430025 0.943837 8 1 0 -0.762293 -0.402297 1.825352 9 6 0 -0.171663 0.208479 -0.156966 10 1 0 -0.644057 0.307272 -1.129346 11 1 0 0.621849 -0.525400 -0.248559 12 6 0 0.401507 1.535899 0.274577 13 1 0 -0.296438 2.355629 0.301516 14 6 0 1.654203 1.734676 0.626306 15 1 0 2.008516 2.698002 0.940298 16 1 0 2.379223 0.941533 0.613151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074606 0.000000 3 H 1.073407 1.824751 0.000000 4 C 1.316040 2.092301 2.091878 0.000000 5 H 2.072468 3.041996 2.416155 1.076885 0.000000 6 C 2.505054 2.762961 3.486287 1.508932 2.199205 7 H 2.634044 2.445442 3.704778 2.138068 3.073434 8 H 3.225570 3.547033 4.127620 2.138783 2.522022 9 C 3.541264 3.827314 4.419016 2.528494 2.874567 10 H 3.439347 3.621802 4.250010 2.741169 3.187200 11 H 3.917764 4.446712 4.628944 2.751510 2.669394 12 C 4.831658 4.915936 5.793691 3.863982 4.266068 13 H 5.020280 4.869472 6.043737 4.265195 4.876510 14 C 5.935597 6.127344 6.851639 4.832424 5.021682 15 H 6.851413 6.944933 7.807678 5.794069 6.044631 16 H 6.127944 6.494182 6.945704 4.917455 4.871691 6 7 8 9 10 6 C 0.000000 7 H 1.084727 0.000000 8 H 1.085534 1.752650 0.000000 9 C 1.552827 2.169505 2.156728 0.000000 10 H 2.156544 2.495675 3.041005 1.085559 0.000000 11 H 2.169673 3.058794 2.496419 1.084725 1.752611 12 C 2.528770 2.751955 2.741521 1.508906 2.138628 13 H 2.873319 2.668100 3.185162 2.199097 2.522692 14 C 3.542621 3.919361 3.441485 2.505310 3.225182 15 H 4.419765 4.630011 4.251183 3.486387 4.127367 16 H 3.829614 4.449090 3.625525 2.763597 3.546662 11 12 13 14 15 11 H 0.000000 12 C 2.138031 0.000000 13 H 3.073461 1.076945 0.000000 14 C 2.634215 1.316235 2.072697 0.000000 15 H 3.704936 2.091924 2.416210 1.073371 0.000000 16 H 2.445977 2.092669 3.042359 1.074664 1.824728 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 2.955768 -0.219035 -0.147190 2 1 0 2.973668 -1.293463 -0.154986 3 1 0 3.872576 0.274082 -0.408918 4 6 0 1.870266 0.454437 0.169165 5 1 0 1.890903 1.531120 0.166087 6 6 0 0.544000 -0.169236 0.528228 7 1 0 0.649607 -1.246118 0.604414 8 1 0 0.210146 0.199092 1.493247 9 6 0 -0.543603 0.168918 -0.527255 10 1 0 -0.209663 -0.199855 -1.492103 11 1 0 -0.649025 1.245778 -0.603985 12 6 0 -1.870108 -0.454370 -0.168519 13 1 0 -1.889996 -1.531114 -0.162364 14 6 0 -2.956379 0.219356 0.145460 15 1 0 -3.872893 -0.273791 0.408013 16 1 0 -2.974984 1.293843 0.151270 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9004081 1.3640212 1.3468087 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0989607911 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) = -231.692535114 A.U. after 9 cycles Convg = 0.3079D-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 -0.000103533 -0.000053158 -0.000079612 2 1 -0.000048614 0.000007631 0.000006839 3 1 0.000001109 0.000024013 0.000007446 4 6 0.000078739 0.000041400 0.000110949 5 1 0.000038184 -0.000008895 -0.000015409 6 6 -0.000001815 -0.000037493 -0.000043967 7 1 -0.000018936 0.000012336 0.000013043 8 1 0.000017600 0.000009266 0.000000696 9 6 0.000045104 0.000063606 -0.000049953 10 1 -0.000013578 -0.000024908 0.000001880 11 1 0.000011980 -0.000022082 -0.000001231 12 6 0.000092012 -0.000022135 0.000099500 13 1 0.000019793 0.000007003 -0.000033296 14 6 -0.000136663 -0.000023163 0.000066117 15 1 0.000019903 0.000011049 -0.000038883 16 1 -0.000001283 0.000015529 -0.000044119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136663 RMS 0.000047352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000164496 RMS 0.000031133 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 Trust test= 8.16D-01 RLast= 1.67D-02 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00194 0.00219 0.00254 0.01677 0.02369 Eigenvalues --- 0.02547 0.03306 0.03928 0.04256 0.04463 Eigenvalues --- 0.05139 0.05317 0.05401 0.08973 0.09110 Eigenvalues --- 0.12455 0.12736 0.15274 0.15942 0.16000 Eigenvalues --- 0.16005 0.16032 0.16356 0.19208 0.21948 Eigenvalues --- 0.22269 0.22899 0.27944 0.28285 0.29822 Eigenvalues --- 0.34541 0.35501 0.36855 0.37467 0.37531 Eigenvalues --- 0.38065 0.39613 0.40878 0.41177 0.42779 Eigenvalues --- 0.55020 0.682871000.000001000.000001000.00000 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=-2.75796508D-07. Quartic linear search produced a step of -0.15509. Iteration 1 RMS(Cart)= 0.00111110 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03071 0.00004 -0.00001 0.00011 0.00010 2.03081 R2 2.02845 -0.00002 -0.00002 -0.00004 -0.00006 2.02838 R3 2.48695 0.00016 0.00004 0.00017 0.00021 2.48717 R4 2.03502 0.00003 0.00000 0.00009 0.00009 2.03511 R5 2.85147 -0.00001 -0.00002 0.00000 -0.00002 2.85145 R6 2.04984 0.00002 -0.00001 0.00008 0.00007 2.04991 R7 2.05136 0.00001 0.00000 0.00005 0.00005 2.05141 R8 2.93442 0.00003 -0.00001 0.00008 0.00007 2.93449 R9 2.05141 0.00000 0.00001 0.00001 0.00001 2.05142 R10 2.04983 0.00002 0.00000 0.00008 0.00008 2.04991 R11 2.85142 0.00000 0.00001 -0.00004 -0.00003 2.85139 R12 2.03513 -0.00001 0.00001 -0.00002 -0.00002 2.03511 R13 2.48732 -0.00012 -0.00001 -0.00020 -0.00021 2.48711 R14 2.02838 0.00001 0.00000 0.00001 0.00001 2.02839 R15 2.03082 -0.00001 -0.00001 -0.00001 -0.00002 2.03080 A1 2.03010 -0.00002 0.00001 -0.00015 -0.00014 2.02996 A2 2.12603 0.00003 0.00001 0.00019 0.00019 2.12622 A3 2.12706 -0.00001 -0.00002 -0.00003 -0.00006 2.12700 A4 2.08881 0.00000 -0.00001 -0.00003 -0.00004 2.08877 A5 2.17811 0.00004 -0.00002 0.00027 0.00025 2.17836 A6 2.01614 -0.00004 0.00001 -0.00023 -0.00022 2.01592 A7 1.91928 -0.00001 0.00001 -0.00001 0.00000 1.91928 A8 1.91943 0.00000 -0.00004 0.00008 0.00003 1.91946 A9 1.94321 0.00003 0.00003 0.00015 0.00019 1.94339 A10 1.88006 0.00000 0.00001 -0.00011 -0.00010 1.87996 A11 1.90935 0.00001 0.00000 0.00013 0.00013 1.90948 A12 1.89121 -0.00003 0.00000 -0.00026 -0.00027 1.89094 A13 1.89094 -0.00001 -0.00003 0.00000 -0.00002 1.89092 A14 1.90958 0.00000 0.00002 -0.00013 -0.00011 1.90947 A15 1.94355 -0.00003 0.00003 -0.00014 -0.00011 1.94344 A16 1.87997 -0.00001 -0.00001 0.00000 -0.00001 1.87996 A17 1.91922 0.00003 0.00000 0.00018 0.00018 1.91940 A18 1.91926 0.00001 -0.00002 0.00009 0.00007 1.91933 A19 2.01594 0.00000 -0.00001 0.00002 0.00001 2.01595 A20 2.17828 0.00002 0.00004 0.00003 0.00007 2.17835 A21 2.08881 -0.00002 -0.00002 -0.00005 -0.00007 2.08875 A22 2.12688 0.00002 -0.00002 0.00011 0.00009 2.12698 A23 2.12628 -0.00001 0.00000 -0.00006 -0.00006 2.12621 A24 2.03002 0.00000 0.00002 -0.00005 -0.00004 2.02999 D1 3.14129 -0.00001 0.00032 -0.00021 0.00010 3.14139 D2 -0.01857 -0.00002 -0.00069 0.00029 -0.00040 -0.01897 D3 0.00274 0.00001 0.00076 -0.00030 0.00046 0.00320 D4 3.12607 -0.00001 -0.00025 0.00020 -0.00004 3.12603 D5 0.11944 0.00001 0.00077 -0.00221 -0.00143 0.11800 D6 2.18702 0.00001 0.00076 -0.00229 -0.00153 2.18549 D7 -1.99972 -0.00001 0.00075 -0.00247 -0.00173 -2.00144 D8 -3.03974 0.00000 -0.00020 -0.00172 -0.00192 -3.04166 D9 -0.97215 -0.00001 -0.00021 -0.00181 -0.00201 -0.97417 D10 1.12429 -0.00002 -0.00022 -0.00199 -0.00221 1.12208 D11 1.02893 -0.00001 0.00017 -0.00055 -0.00038 1.02855 D12 -1.01615 0.00000 0.00017 -0.00048 -0.00030 -1.01646 D13 -3.14145 0.00001 0.00017 -0.00041 -0.00025 3.14149 D14 -1.09601 -0.00001 0.00014 -0.00073 -0.00060 -1.09660 D15 -3.14109 -0.00001 0.00014 -0.00066 -0.00052 3.14158 D16 1.01681 0.00000 0.00014 -0.00060 -0.00046 1.01634 D17 -3.14122 0.00000 0.00013 -0.00053 -0.00040 3.14156 D18 1.09688 0.00000 0.00014 -0.00046 -0.00033 1.09656 D19 -1.02841 0.00001 0.00013 -0.00040 -0.00027 -1.02868 D20 -1.12097 -0.00001 0.00033 -0.00136 -0.00103 -1.12199 D21 2.00180 0.00001 0.00092 -0.00136 -0.00043 2.00137 D22 0.97522 -0.00002 0.00032 -0.00133 -0.00101 0.97421 D23 -2.18520 0.00000 0.00091 -0.00132 -0.00041 -2.18562 D24 3.04255 0.00000 0.00030 -0.00116 -0.00087 3.04169 D25 -0.11786 0.00002 0.00089 -0.00116 -0.00027 -0.11814 D26 -3.12494 -0.00005 -0.00064 -0.00038 -0.00102 -3.12595 D27 0.01868 0.00003 -0.00021 0.00081 0.00060 0.01929 D28 -0.00290 -0.00003 -0.00002 -0.00038 -0.00040 -0.00330 D29 3.14072 0.00005 0.00041 0.00081 0.00122 -3.14125 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004435 0.001800 NO RMS Displacement 0.001111 0.001200 YES Predicted change in Energy=-1.922621D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059578 -1.829900 0.067623 2 1 0 -3.784612 -1.036771 0.080391 3 1 0 -3.413997 -2.793428 -0.245643 4 6 0 -1.807237 -1.631120 0.420310 5 1 0 -1.109495 -2.451050 0.394685 6 6 0 -1.234280 -0.303707 0.852210 7 1 0 -2.027829 0.430256 0.943277 8 1 0 -0.762330 -0.402287 1.824827 9 6 0 -0.171163 0.208435 -0.157185 10 1 0 -0.643131 0.306974 -1.129806 11 1 0 0.622389 -0.525528 -0.248236 12 6 0 0.401725 1.535889 0.274573 13 1 0 -0.296048 2.355795 0.300196 14 6 0 1.654006 1.734724 0.627322 15 1 0 2.008355 2.698293 0.940548 16 1 0 2.379107 0.941667 0.614436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074658 0.000000 3 H 1.073375 1.824691 0.000000 4 C 1.316153 2.092559 2.091920 0.000000 5 H 2.072588 3.042238 2.416189 1.076934 0.000000 6 C 2.505306 2.763563 3.486425 1.508921 2.199087 7 H 2.634309 2.446023 3.705014 2.138089 3.073469 8 H 3.225399 3.546803 4.127437 2.138815 2.522551 9 C 3.542357 3.829360 4.419839 2.528676 2.873654 10 H 3.440826 3.624794 4.251110 2.741207 3.185634 11 H 3.918934 4.448710 4.629880 2.751795 2.668409 12 C 4.832390 4.917490 5.794251 3.864027 4.265431 13 H 5.021080 4.871130 6.044340 4.265397 4.876104 14 C 5.936134 6.128531 6.852072 4.832387 5.021132 15 H 6.852042 6.946153 7.808197 5.794239 6.044393 16 H 6.128612 6.495448 6.946274 4.917560 4.871259 6 7 8 9 10 6 C 0.000000 7 H 1.084765 0.000000 8 H 1.085560 1.752640 0.000000 9 C 1.552863 2.169661 2.156579 0.000000 10 H 2.156565 2.496048 3.040907 1.085567 0.000000 11 H 2.169656 3.058902 2.496043 1.084765 1.752646 12 C 2.528694 2.751785 2.741321 1.508891 2.138747 13 H 2.873665 2.668393 3.185740 2.199080 2.522507 14 C 3.542312 3.918849 3.440860 2.505245 3.225339 15 H 4.419784 4.629771 4.251146 3.486361 4.127366 16 H 3.829367 4.448680 3.624898 2.763495 3.546708 11 12 13 14 15 11 H 0.000000 12 C 2.138098 0.000000 13 H 3.073488 1.076935 0.000000 14 C 2.634307 1.316121 2.072547 0.000000 15 H 3.705014 2.091880 2.416118 1.073377 0.000000 16 H 2.446001 2.092521 3.042196 1.074652 1.824703 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 -2.956360 0.218940 -0.146567 2 1 0 -2.975059 1.293410 -0.154014 3 1 0 -3.873039 -0.274627 -0.407768 4 6 0 -1.870260 -0.454106 0.169115 5 1 0 -1.890314 -1.530847 0.165541 6 6 0 -0.543918 0.169812 0.527426 7 1 0 -0.649392 1.246832 0.602377 8 1 0 -0.210098 -0.197359 1.492925 9 6 0 0.543941 -0.169892 -0.527348 10 1 0 0.210080 0.197262 -1.492848 11 1 0 0.649418 -1.246914 -0.602283 12 6 0 1.870251 0.454100 -0.169178 13 1 0 1.890266 1.530844 -0.165606 14 6 0 2.956346 -0.218864 0.146564 15 1 0 3.872997 0.274779 0.407725 16 1 0 2.975137 -1.293326 0.153889 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9057055 1.3638209 1.3465971 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0935764232 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) = -231.692535293 A.U. after 13 cycles Convg = 0.4560D-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 0.000004277 0.000008292 0.000001919 2 1 0.000001702 -0.000002449 0.000003703 3 1 0.000002679 -0.000000525 -0.000003878 4 6 0.000006941 0.000008532 0.000007431 5 1 -0.000001097 -0.000002831 0.000002386 6 6 -0.000025667 -0.000007412 0.000004694 7 1 0.000003942 0.000001694 -0.000000253 8 1 -0.000000518 -0.000005034 -0.000003113 9 6 0.000011294 0.000005105 -0.000029771 10 1 0.000001257 -0.000002457 0.000005484 11 1 -0.000001834 0.000001650 0.000001000 12 6 -0.000040933 -0.000010871 0.000013575 13 1 -0.000002042 -0.000000329 -0.000004551 14 6 0.000037939 0.000010483 -0.000012869 15 1 0.000000954 -0.000002296 0.000005488 16 1 0.000001107 -0.000001553 0.000008753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040933 RMS 0.000011213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039429 RMS 0.000006526 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 Trust test= 9.31D-01 RLast= 5.36D-03 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00193 0.00217 0.00253 0.01704 0.02366 Eigenvalues --- 0.02557 0.03351 0.04021 0.04230 0.04558 Eigenvalues --- 0.05125 0.05327 0.05405 0.08864 0.09113 Eigenvalues --- 0.12482 0.12843 0.15203 0.15949 0.15999 Eigenvalues --- 0.16005 0.16063 0.16346 0.19372 0.21774 Eigenvalues --- 0.22125 0.22797 0.27796 0.28286 0.29914 Eigenvalues --- 0.34530 0.35499 0.36854 0.37496 0.37542 Eigenvalues --- 0.38079 0.39623 0.40848 0.41157 0.42776 Eigenvalues --- 0.58053 0.685831000.000001000.000001000.00000 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=-1.40302922D-08. Quartic linear search produced a step of -0.06432. Iteration 1 RMS(Cart)= 0.00013730 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.00000 -0.00001 0.00001 0.00000 2.03081 R2 2.02838 0.00000 0.00000 -0.00001 0.00000 2.02838 R3 2.48717 -0.00001 -0.00001 0.00001 -0.00001 2.48716 R4 2.03511 0.00000 -0.00001 0.00001 0.00001 2.03512 R5 2.85145 -0.00002 0.00000 -0.00005 -0.00005 2.85139 R6 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R7 2.05141 0.00000 0.00000 0.00000 -0.00001 2.05140 R8 2.93449 0.00001 0.00000 0.00006 0.00005 2.93454 R9 2.05142 -0.00001 0.00000 -0.00001 -0.00001 2.05141 R10 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R11 2.85139 0.00000 0.00000 -0.00001 -0.00001 2.85138 R12 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R13 2.48711 0.00004 0.00001 0.00004 0.00006 2.48717 R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 A1 2.02996 0.00000 0.00001 0.00000 0.00000 2.02997 A2 2.12622 0.00000 -0.00001 0.00003 0.00001 2.12623 A3 2.12700 0.00000 0.00000 -0.00002 -0.00002 2.12698 A4 2.08877 0.00000 0.00000 0.00000 0.00000 2.08877 A5 2.17836 -0.00001 -0.00002 0.00000 -0.00002 2.17834 A6 2.01592 0.00000 0.00001 0.00000 0.00001 2.01593 A7 1.91928 0.00001 0.00000 0.00006 0.00006 1.91934 A8 1.91946 0.00000 0.00000 -0.00004 -0.00004 1.91942 A9 1.94339 0.00000 -0.00001 -0.00001 -0.00002 1.94337 A10 1.87996 0.00000 0.00001 0.00001 0.00002 1.87998 A11 1.90948 0.00000 -0.00001 0.00002 0.00001 1.90949 A12 1.89094 0.00000 0.00002 -0.00004 -0.00002 1.89092 A13 1.89092 0.00000 0.00000 0.00000 0.00001 1.89092 A14 1.90947 0.00000 0.00001 -0.00001 -0.00001 1.90946 A15 1.94344 -0.00001 0.00001 -0.00007 -0.00006 1.94338 A16 1.87996 0.00000 0.00000 0.00001 0.00001 1.87998 A17 1.91940 0.00001 -0.00001 0.00006 0.00005 1.91945 A18 1.91933 0.00000 0.00000 0.00001 0.00000 1.91933 A19 2.01595 0.00000 0.00000 -0.00001 -0.00001 2.01593 A20 2.17835 0.00000 0.00000 0.00001 0.00000 2.17835 A21 2.08875 0.00000 0.00000 0.00001 0.00002 2.08876 A22 2.12698 0.00000 -0.00001 0.00002 0.00002 2.12699 A23 2.12621 0.00000 0.00000 0.00000 0.00001 2.12622 A24 2.02999 0.00000 0.00000 -0.00002 -0.00002 2.02997 D1 3.14139 0.00000 -0.00001 -0.00009 -0.00010 3.14129 D2 -0.01897 0.00000 0.00003 -0.00017 -0.00014 -0.01911 D3 0.00320 0.00000 -0.00003 -0.00005 -0.00008 0.00313 D4 3.12603 0.00000 0.00000 -0.00012 -0.00012 3.12591 D5 0.11800 0.00000 0.00009 0.00004 0.00013 0.11814 D6 2.18549 0.00000 0.00010 0.00007 0.00017 2.18566 D7 -2.00144 0.00000 0.00011 -0.00001 0.00010 -2.00135 D8 -3.04166 0.00000 0.00012 -0.00003 0.00009 -3.04156 D9 -0.97417 0.00000 0.00013 -0.00001 0.00012 -0.97404 D10 1.12208 0.00000 0.00014 -0.00009 0.00006 1.12214 D11 1.02855 0.00000 0.00002 0.00007 0.00009 1.02864 D12 -1.01646 0.00000 0.00002 0.00006 0.00008 -1.01638 D13 3.14149 0.00000 0.00002 0.00010 0.00012 -3.14157 D14 -1.09660 0.00000 0.00004 -0.00001 0.00003 -1.09658 D15 3.14158 0.00000 0.00003 -0.00002 0.00001 3.14159 D16 1.01634 0.00000 0.00003 0.00002 0.00005 1.01640 D17 3.14156 0.00000 0.00003 -0.00001 0.00002 3.14158 D18 1.09656 0.00000 0.00002 -0.00002 0.00000 1.09656 D19 -1.02868 0.00000 0.00002 0.00003 0.00004 -1.02864 D20 -1.12199 0.00000 0.00007 -0.00039 -0.00033 -1.12232 D21 2.00137 0.00000 0.00003 -0.00014 -0.00011 2.00125 D22 0.97421 0.00000 0.00006 -0.00039 -0.00033 0.97388 D23 -2.18562 0.00000 0.00003 -0.00014 -0.00011 -2.18573 D24 3.04169 0.00000 0.00006 -0.00034 -0.00028 3.04141 D25 -0.11814 0.00000 0.00002 -0.00008 -0.00006 -0.11820 D26 -3.12595 0.00000 0.00007 -0.00003 0.00003 -3.12592 D27 0.01929 -0.00001 -0.00004 -0.00029 -0.00033 0.01896 D28 -0.00330 0.00001 0.00003 0.00023 0.00026 -0.00304 D29 -3.14125 -0.00001 -0.00008 -0.00002 -0.00010 -3.14135 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000541 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-7.864919D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3083 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8235 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.868 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6776 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8108 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5036 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9667 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9772 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3482 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.714 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4051 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3429 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3415 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4047 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.351 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.714 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9734 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9695 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5053 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8103 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6763 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8667 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8231 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3098 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9886 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0867 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1835 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1081 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.7611 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 125.2196 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.6743 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.274 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -55.8156 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.2905 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.9313 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.2387 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0058 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8308 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.9992 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.2322 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.9981 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8281 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.939 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.2856 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.6698 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 55.818 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -125.2266 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 174.2758 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -6.7688 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.104 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.105 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1891 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9801 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059578 -1.829900 0.067623 2 1 0 -3.784612 -1.036771 0.080391 3 1 0 -3.413997 -2.793428 -0.245643 4 6 0 -1.807237 -1.631120 0.420310 5 1 0 -1.109495 -2.451050 0.394685 6 6 0 -1.234280 -0.303707 0.852210 7 1 0 -2.027829 0.430256 0.943277 8 1 0 -0.762330 -0.402287 1.824827 9 6 0 -0.171163 0.208435 -0.157185 10 1 0 -0.643131 0.306974 -1.129806 11 1 0 0.622389 -0.525528 -0.248236 12 6 0 0.401725 1.535889 0.274573 13 1 0 -0.296048 2.355795 0.300196 14 6 0 1.654006 1.734724 0.627322 15 1 0 2.008355 2.698293 0.940548 16 1 0 2.379107 0.941667 0.614436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074658 0.000000 3 H 1.073375 1.824691 0.000000 4 C 1.316153 2.092559 2.091920 0.000000 5 H 2.072588 3.042238 2.416189 1.076934 0.000000 6 C 2.505306 2.763563 3.486425 1.508921 2.199087 7 H 2.634309 2.446023 3.705014 2.138089 3.073469 8 H 3.225399 3.546803 4.127437 2.138815 2.522551 9 C 3.542357 3.829360 4.419839 2.528676 2.873654 10 H 3.440826 3.624794 4.251110 2.741207 3.185634 11 H 3.918934 4.448710 4.629880 2.751795 2.668409 12 C 4.832390 4.917490 5.794251 3.864027 4.265431 13 H 5.021080 4.871130 6.044340 4.265397 4.876104 14 C 5.936134 6.128531 6.852072 4.832387 5.021132 15 H 6.852042 6.946153 7.808197 5.794239 6.044393 16 H 6.128612 6.495448 6.946274 4.917560 4.871259 6 7 8 9 10 6 C 0.000000 7 H 1.084765 0.000000 8 H 1.085560 1.752640 0.000000 9 C 1.552863 2.169661 2.156579 0.000000 10 H 2.156565 2.496048 3.040907 1.085567 0.000000 11 H 2.169656 3.058902 2.496043 1.084765 1.752646 12 C 2.528694 2.751785 2.741321 1.508891 2.138747 13 H 2.873665 2.668393 3.185740 2.199080 2.522507 14 C 3.542312 3.918849 3.440860 2.505245 3.225339 15 H 4.419784 4.629771 4.251146 3.486361 4.127366 16 H 3.829367 4.448680 3.624898 2.763495 3.546708 11 12 13 14 15 11 H 0.000000 12 C 2.138098 0.000000 13 H 3.073488 1.076935 0.000000 14 C 2.634307 1.316121 2.072547 0.000000 15 H 3.705014 2.091880 2.416118 1.073377 0.000000 16 H 2.446001 2.092521 3.042196 1.074652 1.824703 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 -2.956360 0.218940 -0.146567 2 1 0 -2.975059 1.293410 -0.154014 3 1 0 -3.873039 -0.274627 -0.407768 4 6 0 -1.870260 -0.454106 0.169115 5 1 0 -1.890314 -1.530847 0.165541 6 6 0 -0.543918 0.169812 0.527426 7 1 0 -0.649392 1.246832 0.602377 8 1 0 -0.210098 -0.197359 1.492925 9 6 0 0.543941 -0.169892 -0.527348 10 1 0 0.210080 0.197262 -1.492848 11 1 0 0.649418 -1.246914 -0.602283 12 6 0 1.870251 0.454100 -0.169178 13 1 0 1.890266 1.530844 -0.165606 14 6 0 2.956346 -0.218864 0.146564 15 1 0 3.872997 0.274779 0.407725 16 1 0 2.975137 -1.293326 0.153889 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9057055 1.3638209 1.3465971 ********************************************************************** 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 -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52796 -0.49668 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37256 -0.35297 Alpha virt. eigenvalues -- 0.18371 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34211 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43786 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85537 0.90358 0.92873 Alpha virt. eigenvalues -- 0.94065 0.98692 0.99996 1.01561 1.01845 Alpha virt. eigenvalues -- 1.09459 1.10509 1.11893 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21503 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36847 1.39495 1.39598 1.42241 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62116 1.66277 1.72139 Alpha virt. eigenvalues -- 1.76261 1.81097 1.98569 2.16362 2.22782 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195541 0.399798 0.396009 0.544580 -0.040983 -0.080077 2 H 0.399798 0.469534 -0.021669 -0.054802 0.002310 -0.001949 3 H 0.396009 -0.021669 0.466147 -0.051138 -0.002115 0.002627 4 C 0.544580 -0.054802 -0.051138 5.268803 0.398235 0.273845 5 H -0.040983 0.002310 -0.002115 0.398235 0.459316 -0.040152 6 C -0.080077 -0.001949 0.002627 0.273845 -0.040152 5.462907 7 H 0.001784 0.002262 0.000055 -0.049634 0.002211 0.391650 8 H 0.000949 0.000058 -0.000059 -0.045501 -0.000552 0.382651 9 C 0.000762 0.000056 -0.000070 -0.082163 -0.000138 0.234597 10 H 0.000917 0.000062 -0.000010 0.000961 0.000209 -0.049129 11 H 0.000182 0.000003 0.000000 -0.000105 0.001404 -0.043502 12 C -0.000055 -0.000001 0.000001 0.004458 -0.000032 -0.082155 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000138 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000762 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 7 8 9 10 11 12 1 C 0.001784 0.000949 0.000762 0.000917 0.000182 -0.000055 2 H 0.002262 0.000058 0.000056 0.000062 0.000003 -0.000001 3 H 0.000055 -0.000059 -0.000070 -0.000010 0.000000 0.000001 4 C -0.049634 -0.045501 -0.082163 0.000961 -0.000105 0.004458 5 H 0.002211 -0.000552 -0.000138 0.000209 0.001404 -0.000032 6 C 0.391650 0.382651 0.234597 -0.049129 -0.043502 -0.082155 7 H 0.499284 -0.022578 -0.043502 -0.001045 0.002814 -0.000105 8 H -0.022578 0.500977 -0.049127 0.003367 -0.001046 0.000961 9 C -0.043502 -0.049127 5.462926 0.382650 0.391652 0.273841 10 H -0.001045 0.003367 0.382650 0.500994 -0.022577 -0.045513 11 H 0.002814 -0.001046 0.391652 -0.022577 0.499280 -0.049630 12 C -0.000105 0.000961 0.273841 -0.045513 -0.049630 5.268824 13 H 0.001404 0.000209 -0.040149 -0.000552 0.002211 0.398240 14 C 0.000182 0.000918 -0.080091 0.000950 0.001784 0.544568 15 H 0.000000 -0.000010 0.002628 -0.000059 0.000055 -0.051143 16 H 0.000003 0.000061 -0.001950 0.000058 0.002263 -0.054807 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 0.000001 -0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000138 0.000762 -0.000070 0.000056 7 H 0.001404 0.000182 0.000000 0.000003 8 H 0.000209 0.000918 -0.000010 0.000061 9 C -0.040149 -0.080091 0.002628 -0.001950 10 H -0.000552 0.000950 -0.000059 0.000058 11 H 0.002211 0.001784 0.000055 0.002263 12 C 0.398240 0.544568 -0.051143 -0.054807 13 H 0.459313 -0.040987 -0.002116 0.002310 14 C -0.040987 5.195555 0.396013 0.399803 15 H -0.002116 0.396013 0.466148 -0.021667 16 H 0.002310 0.399803 -0.021667 0.469530 Mulliken atomic charges: 1 1 C -0.419410 2 H 0.204340 3 H 0.210223 4 C -0.207451 5 H 0.220287 6 C -0.451924 7 H 0.215214 8 H 0.228721 9 C -0.451923 10 H 0.228718 11 H 0.215212 12 C -0.207451 13 H 0.220286 14 C -0.419405 15 H 0.210220 16 H 0.204341 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004846 2 H 0.000000 3 H 0.000000 4 C 0.012836 5 H 0.000000 6 C -0.007989 7 H 0.000000 8 H 0.000000 9 C -0.007993 10 H 0.000000 11 H 0.000000 12 C 0.012835 13 H 0.000000 14 C -0.004844 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.2877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8988 YY= -36.1950 ZZ= -42.0928 XY= -0.0376 XZ= 1.6271 YZ= -0.2388 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1634 YY= 2.8672 ZZ= -3.0306 XY= -0.0376 XZ= 1.6271 YZ= -0.2388 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.0003 XYY= 0.0003 XXY= 0.0003 XXZ= -0.0017 XZZ= 0.0001 YZZ= 0.0000 YYZ= -0.0003 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1527 YYYY= -93.2271 ZZZZ= -87.8184 XXXY= 3.9039 XXXZ= 36.2213 YYYX= -1.7143 YYYZ= -0.1276 ZZZX= 1.0233 ZZZY= -1.3286 XXYY= -183.2089 XXZZ= -217.8995 YYZZ= -33.4081 XXYZ= 1.2335 YYXZ= 0.6188 ZZXY= -0.2032 N-N= 2.130935764232D+02 E-N=-9.643620746556D+02 KE= 2.312828503892D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-3.059578319,-1.8299004 219,0.0676228261|H,-3.7846118316,-1.0367714244,0.0803910569|H,-3.41399 6638,-2.7934282383,-0.2456434979|C,-1.8072373556,-1.6311199096,0.42031 01769|H,-1.1094951793,-2.4510501987,0.394684506|C,-1.2342798123,-0.303 7071324,0.8522095214|H,-2.0278288778,0.4302555813,0.9432766234|H,-0.76 23302202,-0.4022871132,1.8248272182|C,-0.1711627273,0.2084345047,-0.15 7185183|H,-0.6431312747,0.3069744323,-1.1298061009|H,0.6223892867,-0.5 255275921,-0.2482362234|C,0.4017250454,1.5358894961,0.2745731406|H,-0. 2960476375,2.3557954313,0.3001958512|C,1.6540062265,1.7347243494,0.627 3219983|H,2.0083550266,2.6982926404,0.9405483362|H,2.3791065281,0.9416 66895,0.6144359903||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6925353 |RMSD=4.560e-009|RMSF=1.121e-005|Thermal=0.|Dipole=0.0000008,0.0000057 ,-0.0000267|PG=C01 [X(C6H10)]||@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 10:58:43 2011.