Entering Link 1 = C:\G03W\l1.exe PID= 4588. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Mar-2011 ****************************************** %mem=500MB %chk=H:\COMP_MODULE_3\CHAIR_BOAT\Allyl_Chair_Guess_1_FREEZE_OPT_v1_kga08.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,38=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; --------------------------------------- Allyl_Chair_Guess_1_FREEZE_OPT_v1_kga08 --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.03893 0.22349 2.16414 H -1.96363 0.76613 2.19021 H -1.09322 -0.84763 2.11103 C 0.1854 0.87911 2.1977 C 1.41643 0.23906 2.16707 H 2.33499 0.792 2.19528 H 1.48438 -0.83135 2.1141 H 0.1781 1.95323 2.25091 C -1.22797 0.19864 -0.00001 H -2.14917 -0.35053 -0.00004 H -1.28912 1.2707 0.00003 C 0.00054 -0.45 -0.00002 C 1.22745 0.19864 0.00002 H 2.14952 -0.34914 0.00002 H 1.28854 1.27078 0.00006 H 0.00012 -1.52546 -0.00005 The following ModRedundant input section has been read: B 1 9 2.2000 F B 5 13 2.2000 F Iteration 1 RMS(Cart)= 0.00297374 RMS(Int)= 0.00711700 Iteration 2 RMS(Cart)= 0.00001066 RMS(Int)= 0.00711699 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00711699 Iteration 1 RMS(Cart)= 0.00209735 RMS(Int)= 0.00502314 Iteration 2 RMS(Cart)= 0.00147990 RMS(Int)= 0.00552070 Iteration 3 RMS(Cart)= 0.00104482 RMS(Int)= 0.00636289 Iteration 4 RMS(Cart)= 0.00073795 RMS(Int)= 0.00712019 Iteration 5 RMS(Cart)= 0.00052135 RMS(Int)= 0.00771220 Iteration 6 RMS(Cart)= 0.00036840 RMS(Int)= 0.00815261 Iteration 7 RMS(Cart)= 0.00026036 RMS(Int)= 0.00847309 Iteration 8 RMS(Cart)= 0.00018402 RMS(Int)= 0.00870369 Iteration 9 RMS(Cart)= 0.00013007 RMS(Int)= 0.00886856 Iteration 10 RMS(Cart)= 0.00009194 RMS(Int)= 0.00898599 Iteration 11 RMS(Cart)= 0.00006500 RMS(Int)= 0.00906941 Iteration 12 RMS(Cart)= 0.00004595 RMS(Int)= 0.00912860 Iteration 13 RMS(Cart)= 0.00003248 RMS(Int)= 0.00917053 Iteration 14 RMS(Cart)= 0.00002296 RMS(Int)= 0.00920023 Iteration 15 RMS(Cart)= 0.00001623 RMS(Int)= 0.00922125 Iteration 16 RMS(Cart)= 0.00001148 RMS(Int)= 0.00923612 Iteration 17 RMS(Cart)= 0.00000811 RMS(Int)= 0.00924663 Iteration 18 RMS(Cart)= 0.00000574 RMS(Int)= 0.00925407 Iteration 19 RMS(Cart)= 0.00000405 RMS(Int)= 0.00925933 Iteration 20 RMS(Cart)= 0.00000287 RMS(Int)= 0.00926305 Iteration 21 RMS(Cart)= 0.00000203 RMS(Int)= 0.00926568 Iteration 22 RMS(Cart)= 0.00000143 RMS(Int)= 0.00926754 Iteration 23 RMS(Cart)= 0.00000101 RMS(Int)= 0.00926886 Iteration 24 RMS(Cart)= 0.00000072 RMS(Int)= 0.00926979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0688 estimate D2E/DX2 ! ! R2 R(1,3) 1.0687 estimate D2E/DX2 ! ! R3 R(1,4) 1.38 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 Frozen ! ! R5 R(1,10) 2.5091 estimate D2E/DX2 ! ! R6 R(1,11) 2.4297 estimate D2E/DX2 ! ! R7 R(1,12) 2.5052 estimate D2E/DX2 ! ! R8 R(2,9) 2.3882 estimate D2E/DX2 ! ! R9 R(3,9) 2.3723 estimate D2E/DX2 ! ! R10 R(3,12) 2.4124 estimate D2E/DX2 ! ! R11 R(4,5) 1.3811 estimate D2E/DX2 ! ! R12 R(4,8) 1.0755 estimate D2E/DX2 ! ! R13 R(4,9) 2.7126 estimate D2E/DX2 ! ! R14 R(4,11) 2.6771 estimate D2E/DX2 ! ! R15 R(4,12) 2.581 estimate D2E/DX2 ! ! R16 R(4,13) 2.5362 estimate D2E/DX2 ! ! R17 R(4,15) 2.4922 estimate D2E/DX2 ! ! R18 R(5,6) 1.0682 estimate D2E/DX2 ! ! R19 R(5,7) 1.0693 estimate D2E/DX2 ! ! R20 R(5,12) 2.6903 estimate D2E/DX2 ! ! R21 R(5,13) 2.2 Frozen ! ! R22 R(5,14) 2.3696 estimate D2E/DX2 ! ! R23 R(5,15) 2.4146 estimate D2E/DX2 ! ! R24 R(6,13) 2.5379 estimate D2E/DX2 ! ! R25 R(7,12) 2.6127 estimate D2E/DX2 ! ! R26 R(7,13) 2.3767 estimate D2E/DX2 ! ! R27 R(9,10) 1.0676 estimate D2E/DX2 ! ! R28 R(9,11) 1.0681 estimate D2E/DX2 ! ! R29 R(9,12) 1.3825 estimate D2E/DX2 ! ! R30 R(12,13) 1.3794 estimate D2E/DX2 ! ! R31 R(12,16) 1.0755 estimate D2E/DX2 ! ! R32 R(13,14) 1.0696 estimate D2E/DX2 ! ! R33 R(13,15) 1.0688 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.4658 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.4588 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.0467 estimate D2E/DX2 ! ! A4 A(1,4,5) 124.3456 estimate D2E/DX2 ! ! A5 A(1,4,8) 117.7885 estimate D2E/DX2 ! ! A6 A(5,4,8) 117.8645 estimate D2E/DX2 ! ! A7 A(4,5,6) 121.5691 estimate D2E/DX2 ! ! A8 A(4,5,7) 120.8196 estimate D2E/DX2 ! ! A9 A(6,5,7) 117.5886 estimate D2E/DX2 ! ! A10 A(10,9,11) 117.7013 estimate D2E/DX2 ! ! A11 A(10,9,12) 121.4493 estimate D2E/DX2 ! ! A12 A(11,9,12) 120.8204 estimate D2E/DX2 ! ! A13 A(9,12,13) 124.2976 estimate D2E/DX2 ! ! A14 A(9,12,16) 117.8124 estimate D2E/DX2 ! ! A15 A(13,12,16) 117.8887 estimate D2E/DX2 ! ! A16 A(12,13,14) 121.4801 estimate D2E/DX2 ! ! A17 A(12,13,15) 121.0696 estimate D2E/DX2 ! ! A18 A(14,13,15) 117.4279 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.4385 estimate D2E/DX2 ! ! D2 D(2,1,4,8) 0.99 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -1.4345 estimate D2E/DX2 ! ! D4 D(3,1,4,8) 178.9939 estimate D2E/DX2 ! ! D5 D(1,4,5,6) 179.5335 estimate D2E/DX2 ! ! D6 D(1,4,5,7) 1.3069 estimate D2E/DX2 ! ! D7 D(8,4,5,6) -0.8952 estimate D2E/DX2 ! ! D8 D(8,4,5,7) -179.1218 estimate D2E/DX2 ! ! D9 D(10,9,12,13) -179.4061 estimate D2E/DX2 ! ! D10 D(10,9,12,16) 1.0272 estimate D2E/DX2 ! ! D11 D(11,9,12,13) -1.4079 estimate D2E/DX2 ! ! D12 D(11,9,12,16) 179.0254 estimate D2E/DX2 ! ! D13 D(9,12,13,14) 179.5756 estimate D2E/DX2 ! ! D14 D(9,12,13,15) 1.3434 estimate D2E/DX2 ! ! D15 D(16,12,13,14) -0.8581 estimate D2E/DX2 ! ! D16 D(16,12,13,15) -179.0902 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030394 0.223370 2.177469 2 1 0 -1.953002 0.762885 2.188802 3 1 0 -1.083214 -0.842151 2.113457 4 6 0 0.185601 0.875431 2.203254 5 6 0 1.411351 0.239589 2.179436 6 1 0 2.326979 0.789527 2.193707 7 1 0 1.474625 -0.826052 2.117462 8 1 0 0.177502 1.949764 2.251752 9 6 0 -1.222956 0.198371 -0.013941 10 1 0 -2.140566 -0.347088 0.000823 11 1 0 -1.279120 1.264958 -0.003466 12 6 0 -0.000167 -0.446670 -0.005579 13 6 0 1.219062 0.198526 -0.011756 14 1 0 2.139430 -0.346338 0.001964 15 1 0 1.278480 1.265658 -0.002258 16 1 0 -0.000184 -1.522116 -0.000659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068835 0.000000 3 H 1.068748 1.827115 0.000000 4 C 1.380034 2.141611 2.137298 0.000000 5 C 2.441800 3.404820 2.719811 1.381060 0.000000 6 H 3.404814 4.280067 3.781300 2.143122 1.068181 7 H 2.716617 3.778682 2.557893 2.136350 1.069315 8 H 2.108309 2.439608 3.066483 1.075457 2.110051 9 C 2.199995 2.388245 2.372348 2.712636 3.428144 10 H 2.509121 2.460583 2.413774 3.428747 4.207928 11 H 2.429660 2.347814 2.993268 2.677079 3.613181 12 C 2.505199 3.176774 2.412408 2.580970 2.690283 13 C 3.139009 3.901659 3.301517 2.536240 2.199996 14 H 3.886538 4.770810 3.884542 3.186824 2.369555 15 H 3.341927 3.936496 3.807455 2.492177 2.414594 16 H 2.975281 3.718664 2.470788 3.261899 3.138287 6 7 8 9 10 6 H 0.000000 7 H 1.828228 0.000000 8 H 2.443312 3.066874 0.000000 9 C 4.221991 3.587375 3.187792 0.000000 10 H 5.104860 4.216536 3.964297 1.067592 0.000000 11 H 4.249418 4.056325 2.770689 1.068116 1.827785 12 C 3.432295 2.612709 3.296969 1.382520 2.142724 13 C 2.537879 2.376687 3.045513 2.442019 3.403668 14 H 2.475702 2.268793 3.766004 3.406259 4.279996 15 H 2.479579 2.984450 2.600138 2.719636 3.780322 16 H 3.946470 2.673201 4.142327 2.110787 2.441706 11 12 13 14 15 11 H 0.000000 12 C 2.136678 0.000000 13 C 2.716295 1.379433 0.000000 14 H 3.779257 2.141961 1.069646 0.000000 15 H 2.557601 2.137058 1.068828 1.827508 0.000000 16 H 3.066507 1.075457 2.108860 2.441395 3.067029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258472 1.518562 -0.280477 2 1 0 0.904370 2.197720 0.233302 3 1 0 0.501703 1.277333 -1.292836 4 6 0 -0.826088 0.941185 0.347902 5 6 0 -1.691533 0.049146 -0.254258 6 1 0 -2.514246 -0.377181 0.277155 7 1 0 -1.542014 -0.260639 -1.266737 8 1 0 -1.013054 1.209119 1.372530 9 6 0 1.695454 -0.055479 0.264921 10 1 0 2.502104 0.395312 -0.269733 11 1 0 1.570194 0.210612 1.291750 12 6 0 0.814992 -0.922919 -0.354510 13 6 0 -0.252426 -1.528267 0.275575 14 1 0 -0.910347 -2.187933 -0.249900 15 1 0 -0.469332 -1.332602 1.303709 16 1 0 0.977406 -1.145111 -1.394154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6621163 3.9705340 2.5114139 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 232.5908903210 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) = -231.566479562 A.U. after 14 cycles Convg = 0.2329D-08 -V/T = 2.0010 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 -- -11.17571 -11.17479 -11.16259 -11.16179 -11.15342 Alpha occ. eigenvalues -- -11.15174 -1.10478 -1.03060 -0.95599 -0.87403 Alpha occ. eigenvalues -- -0.76326 -0.75813 -0.65687 -0.64175 -0.61857 Alpha occ. eigenvalues -- -0.58411 -0.54218 -0.52067 -0.50161 -0.50087 Alpha occ. eigenvalues -- -0.48631 -0.29634 -0.27472 Alpha virt. eigenvalues -- 0.13052 0.19819 0.26813 0.27570 0.27960 Alpha virt. eigenvalues -- 0.29577 0.33442 0.34269 0.36857 0.37543 Alpha virt. eigenvalues -- 0.38586 0.39422 0.42840 0.52971 0.55914 Alpha virt. eigenvalues -- 0.57956 0.61371 0.88733 0.89042 0.91857 Alpha virt. eigenvalues -- 0.94228 0.96394 1.00711 1.04288 1.05505 Alpha virt. eigenvalues -- 1.06442 1.09038 1.13095 1.14878 1.19152 Alpha virt. eigenvalues -- 1.21936 1.30219 1.31225 1.32691 1.35087 Alpha virt. eigenvalues -- 1.36270 1.37113 1.42282 1.42689 1.43528 Alpha virt. eigenvalues -- 1.49461 1.56136 1.61039 1.64526 1.72446 Alpha virt. eigenvalues -- 1.78964 1.83934 2.14743 2.18561 2.26663 Alpha virt. eigenvalues -- 2.78324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.386715 0.394249 0.403913 0.462356 -0.097029 0.002440 2 H 0.394249 0.455005 -0.020413 -0.046993 0.002483 -0.000046 3 H 0.403913 -0.020413 0.463776 -0.052651 0.001828 0.000012 4 C 0.462356 -0.046993 -0.052651 5.351238 0.454765 -0.046815 5 C -0.097029 0.002483 0.001828 0.454765 5.342864 0.391824 6 H 0.002440 -0.000046 0.000012 -0.046815 0.391824 0.451517 7 H 0.001962 0.000006 0.001420 -0.051728 0.399657 -0.020593 8 H -0.038179 -0.001469 0.001930 0.405561 -0.039277 -0.001374 9 C 0.043641 -0.006981 -0.017346 -0.044019 -0.009795 0.000013 10 H -0.005240 -0.000756 -0.000321 0.000932 0.000021 0.000000 11 H -0.012029 -0.000924 0.001049 -0.002257 0.000267 0.000001 12 C -0.076721 0.000497 -0.007870 -0.098651 -0.046057 0.000955 13 C -0.025493 0.000231 0.000819 -0.071812 0.043000 -0.004187 14 H 0.000254 0.000000 -0.000011 0.000496 -0.008331 -0.000711 15 H 0.000784 -0.000006 0.000022 -0.005568 -0.014296 -0.000324 16 H 0.000133 -0.000002 0.000629 0.000947 0.000358 -0.000003 7 8 9 10 11 12 1 C 0.001962 -0.038179 0.043641 -0.005240 -0.012029 -0.076721 2 H 0.000006 -0.001469 -0.006981 -0.000756 -0.000924 0.000497 3 H 0.001420 0.001930 -0.017346 -0.000321 0.001049 -0.007870 4 C -0.051728 0.405561 -0.044019 0.000932 -0.002257 -0.098651 5 C 0.399657 -0.039277 -0.009795 0.000021 0.000267 -0.046057 6 H -0.020593 -0.001374 0.000013 0.000000 0.000001 0.000955 7 H 0.455838 0.001898 0.000282 0.000000 0.000013 -0.003509 8 H 0.001898 0.453570 0.000325 -0.000003 0.000557 0.000815 9 C 0.000282 0.000325 5.340747 0.391864 0.398126 0.454711 10 H 0.000000 -0.000003 0.391864 0.452125 -0.020330 -0.047460 11 H 0.000013 0.000557 0.398126 -0.020330 0.451935 -0.051308 12 C -0.003509 0.000815 0.454711 -0.047460 -0.051308 5.365804 13 C -0.014849 0.000448 -0.096621 0.002458 0.001847 0.463504 14 H -0.001228 -0.000010 0.002491 -0.000047 0.000004 -0.047706 15 H 0.001057 0.000511 0.001666 0.000012 0.001441 -0.052587 16 H 0.000689 0.000003 -0.039673 -0.001322 0.001897 0.405155 13 14 15 16 1 C -0.025493 0.000254 0.000784 0.000133 2 H 0.000231 0.000000 -0.000006 -0.000002 3 H 0.000819 -0.000011 0.000022 0.000629 4 C -0.071812 0.000496 -0.005568 0.000947 5 C 0.043000 -0.008331 -0.014296 0.000358 6 H -0.004187 -0.000711 -0.000324 -0.000003 7 H -0.014849 -0.001228 0.001057 0.000689 8 H 0.000448 -0.000010 0.000511 0.000003 9 C -0.096621 0.002491 0.001666 -0.039673 10 H 0.002458 -0.000047 0.000012 -0.001322 11 H 0.001847 0.000004 0.001441 0.001897 12 C 0.463504 -0.047706 -0.052587 0.405155 13 C 5.381499 0.395035 0.402666 -0.038161 14 H 0.395035 0.457210 -0.020318 -0.001459 15 H 0.402666 -0.020318 0.460461 0.001929 16 H -0.038161 -0.001459 0.001929 0.453713 Mulliken atomic charges: 1 1 C -0.441756 2 H 0.225119 3 H 0.223216 4 C -0.255801 5 C -0.422282 6 H 0.227292 7 H 0.229086 8 H 0.214692 9 C -0.419434 10 H 0.228066 11 H 0.229711 12 C -0.259572 13 C -0.440384 14 H 0.224331 15 H 0.222551 16 H 0.215166 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006579 2 H 0.000000 3 H 0.000000 4 C -0.041110 5 C 0.034096 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.038344 10 H 0.000000 11 H 0.000000 12 C -0.044407 13 C 0.006498 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 563.9495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0299 Y= 0.0052 Z= 0.0208 Tot= 0.0367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6328 YY= -43.3016 ZZ= -36.4470 XY= 5.6716 XZ= -1.3303 YZ= 2.1316 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8277 YY= -3.8411 ZZ= 3.0135 XY= 5.6716 XZ= -1.3303 YZ= 2.1316 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0817 YYY= 0.3250 ZZZ= 0.1536 XYY= -0.1027 XXY= 0.1182 XXZ= 0.2381 XZZ= 0.1664 YZZ= -0.1856 YYZ= 0.2952 XYZ= -0.2141 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -357.2951 YYYY= -341.2845 ZZZZ= -90.9311 XXXY= 24.3192 XXXZ= -9.7463 YYYX= 22.9665 YYYZ= 11.2655 ZZZX= -2.7307 ZZZY= 4.5637 XXYY= -118.1705 XXZZ= -74.6470 YYZZ= -68.8495 XXYZ= 2.7914 YYXZ= -0.9732 ZZXY= 2.7653 N-N= 2.325908903210D+02 E-N=-1.003478473522D+03 KE= 2.313454269588D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007415807 0.011450325 -0.030576265 2 1 -0.002293822 0.000432447 0.013777652 3 1 -0.002106305 -0.001384715 0.019505528 4 6 -0.003374257 0.002634754 0.072853813 5 6 -0.022992470 0.007474130 -0.038584422 6 1 0.002582387 0.000979856 0.007055052 7 1 0.001743531 -0.001712545 0.018029068 8 1 0.000346187 0.000562153 -0.000782336 9 6 0.024542450 -0.008158748 0.039569462 10 1 -0.003063569 -0.001332053 -0.008027202 11 1 -0.001498962 0.002228296 -0.015534057 12 6 0.003195640 -0.002940664 -0.077311165 13 6 -0.007428637 -0.010086328 0.030356216 14 1 0.001609296 -0.000597551 -0.014325766 15 1 0.001567208 0.000992424 -0.016764570 16 1 -0.000244483 -0.000541782 0.000758992 ------------------------------------------------------------------- Cartesian Forces: Max 0.077311165 RMS 0.020216793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024030576 RMS 0.007643167 Search for a local minimum. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01970 0.02117 0.02135 0.02162 0.02237 Eigenvalues --- 0.02341 0.02346 0.02371 0.02385 0.02396 Eigenvalues --- 0.02425 0.02545 0.02589 0.02929 0.09013 Eigenvalues --- 0.12603 0.12941 0.13421 0.15593 0.15964 Eigenvalues --- 0.15978 0.16000 0.16000 0.16000 0.16093 Eigenvalues --- 0.16517 0.33752 0.34161 0.34881 0.35015 Eigenvalues --- 0.35155 0.35287 0.35954 0.36341 0.36549 Eigenvalues --- 0.36549 0.42294 0.42662 0.43436 0.46673 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.94919178D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.03051256 RMS(Int)= 0.00069951 Iteration 2 RMS(Cart)= 0.00062412 RMS(Int)= 0.00046532 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00046532 Iteration 1 RMS(Cart)= 0.00000677 RMS(Int)= 0.00001666 Iteration 2 RMS(Cart)= 0.00000480 RMS(Int)= 0.00001830 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00002109 Iteration 4 RMS(Cart)= 0.00000241 RMS(Int)= 0.00002361 Iteration 5 RMS(Cart)= 0.00000171 RMS(Int)= 0.00002559 Iteration 6 RMS(Cart)= 0.00000121 RMS(Int)= 0.00002706 Iteration 7 RMS(Cart)= 0.00000086 RMS(Int)= 0.00002814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01981 -0.00166 0.00000 -0.00202 -0.00184 2.01796 R2 2.01964 -0.00039 0.00000 -0.00167 -0.00158 2.01806 R3 2.60789 -0.01291 0.00000 -0.01409 -0.01440 2.59348 R4 4.15739 -0.00400 0.00000 0.00000 0.00001 4.15740 R5 4.74155 0.00419 0.00000 0.03494 0.03444 4.77599 R6 4.59139 0.00015 0.00000 0.01605 0.01574 4.60714 R7 4.73414 0.00970 0.00000 0.08588 0.08593 4.82007 R8 4.51313 0.01018 0.00000 0.07214 0.07172 4.58485 R9 4.48309 -0.00083 0.00000 0.00864 0.00825 4.49133 R10 4.55879 0.00772 0.00000 0.07303 0.07353 4.63232 R11 2.60983 -0.01520 0.00000 -0.01497 -0.01522 2.59460 R12 2.03232 0.00052 0.00000 0.00053 0.00053 2.03285 R13 5.12614 -0.00325 0.00000 0.01987 0.02001 5.14615 R14 5.05895 -0.00052 0.00000 0.02220 0.02271 5.08165 R15 4.87733 0.02403 0.00000 0.13108 0.13115 5.00847 R16 4.79280 0.00868 0.00000 0.08033 0.08049 4.87329 R17 4.70953 0.00562 0.00000 0.06197 0.06242 4.77196 R18 2.01857 0.00128 0.00000 0.00080 0.00106 2.01963 R19 2.02071 -0.00009 0.00000 -0.00134 -0.00129 2.01942 R20 5.08390 -0.00258 0.00000 0.02302 0.02305 5.10695 R21 4.15739 -0.00372 0.00000 0.00000 0.00001 4.15740 R22 4.47781 0.01098 0.00000 0.07608 0.07564 4.55345 R23 4.56292 -0.00176 0.00000 0.00168 0.00135 4.56427 R24 4.79590 0.00303 0.00000 0.02770 0.02719 4.82309 R25 4.93730 0.00047 0.00000 0.02915 0.02980 4.96710 R26 4.49129 0.00208 0.00000 0.02652 0.02616 4.51745 R27 2.01746 0.00117 0.00000 0.00074 0.00099 2.01844 R28 2.01845 0.00217 0.00000 0.00062 0.00067 2.01911 R29 2.61258 -0.01665 0.00000 -0.01597 -0.01615 2.59643 R30 2.60675 -0.01351 0.00000 -0.01426 -0.01456 2.59219 R31 2.03232 0.00055 0.00000 0.00056 0.00056 2.03288 R32 2.02134 -0.00265 0.00000 -0.00298 -0.00280 2.01854 R33 2.01979 0.00069 0.00000 -0.00074 -0.00068 2.01911 A1 2.05017 0.00020 0.00000 0.00259 0.00214 2.05231 A2 2.11986 0.00255 0.00000 0.00775 0.00721 2.12707 A3 2.11266 -0.00230 0.00000 -0.00838 -0.00932 2.10334 A4 2.17024 -0.00587 0.00000 -0.01686 -0.01759 2.15265 A5 2.05580 0.00332 0.00000 0.00930 0.00934 2.06514 A6 2.05712 0.00260 0.00000 0.00781 0.00785 2.06497 A7 2.12178 -0.00043 0.00000 0.00261 0.00184 2.12362 A8 2.10870 0.00189 0.00000 -0.00189 -0.00325 2.10545 A9 2.05231 -0.00101 0.00000 0.00141 0.00068 2.05299 A10 2.05428 -0.00132 0.00000 0.00076 -0.00002 2.05426 A11 2.11969 -0.00059 0.00000 0.00211 0.00132 2.12101 A12 2.10871 0.00242 0.00000 -0.00048 -0.00174 2.10697 A13 2.16940 -0.00457 0.00000 -0.01521 -0.01600 2.15340 A14 2.05621 0.00206 0.00000 0.00721 0.00728 2.06349 A15 2.05755 0.00257 0.00000 0.00825 0.00832 2.06587 A16 2.12023 0.00205 0.00000 0.00657 0.00604 2.12627 A17 2.11306 -0.00174 0.00000 -0.00718 -0.00807 2.10500 A18 2.04950 0.00007 0.00000 0.00232 0.00186 2.05137 D1 -3.13179 0.00098 0.00000 -0.00028 -0.00082 -3.13261 D2 0.01728 -0.00862 0.00000 -0.04007 -0.04016 -0.02288 D3 -0.02504 0.01647 0.00000 0.06798 0.06767 0.04263 D4 3.12403 0.00688 0.00000 0.02819 0.02834 -3.13082 D5 3.13345 -0.00099 0.00000 0.00036 0.00096 3.13441 D6 0.02281 -0.01851 0.00000 -0.08256 -0.08212 -0.05930 D7 -0.01562 0.00861 0.00000 0.04019 0.04030 0.02467 D8 -3.12627 -0.00891 0.00000 -0.04274 -0.04278 3.11414 D9 -3.13123 0.00100 0.00000 -0.00071 -0.00131 -3.13254 D10 0.01793 -0.00862 0.00000 -0.04037 -0.04048 -0.02255 D11 -0.02457 0.01855 0.00000 0.08194 0.08155 0.05698 D12 3.12458 0.00893 0.00000 0.04229 0.04238 -3.11622 D13 3.13418 -0.00120 0.00000 -0.00070 -0.00014 3.13404 D14 0.02345 -0.01640 0.00000 -0.06800 -0.06767 -0.04422 D15 -0.01498 0.00842 0.00000 0.03898 0.03908 0.02410 D16 -3.12571 -0.00678 0.00000 -0.02832 -0.02845 3.12902 Item Value Threshold Converged? Maximum Force 0.024921 0.000450 NO RMS Force 0.007658 0.000300 NO Maximum Displacement 0.089868 0.001800 NO RMS Displacement 0.030838 0.001200 NO Predicted change in Energy=-1.475562D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026584 0.237925 2.186284 2 1 0 -1.955528 0.762999 2.227325 3 1 0 -1.062854 -0.828255 2.137489 4 6 0 0.178638 0.892721 2.233164 5 6 0 1.389919 0.249098 2.172395 6 1 0 2.313181 0.786455 2.204716 7 1 0 1.438480 -0.817888 2.138353 8 1 0 0.173973 1.966843 2.291949 9 6 0 -1.201816 0.188678 -0.006175 10 1 0 -2.125714 -0.347264 -0.013023 11 1 0 -1.246746 1.256138 -0.017934 12 6 0 0.007186 -0.463339 -0.037556 13 6 0 1.215453 0.185822 -0.019765 14 1 0 2.141278 -0.346612 -0.038190 15 1 0 1.259509 1.253380 -0.020351 16 1 0 0.005052 -1.539035 -0.048215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067860 0.000000 3 H 1.067912 1.826753 0.000000 4 C 1.372412 2.138113 2.124198 0.000000 5 C 2.416568 3.385133 2.679180 1.373005 0.000000 6 H 3.384561 4.268833 3.742916 2.137375 1.068742 7 H 2.682085 3.745186 2.501356 2.126588 1.068633 8 H 2.107525 2.447079 3.060421 1.075740 2.107952 9 C 2.200001 2.426200 2.376712 2.723227 3.386282 10 H 2.527347 2.506154 2.446574 3.448616 4.182269 11 H 2.437991 2.405565 3.004057 2.689095 3.572628 12 C 2.550669 3.238184 2.451320 2.650370 2.702480 13 C 3.145806 3.929080 3.297390 2.578833 2.200001 14 H 3.914756 4.811197 3.902822 3.247606 2.409584 15 H 3.335657 3.953352 3.792473 2.525210 2.415310 16 H 3.035596 3.784352 2.534351 3.338901 3.169603 6 7 8 9 10 6 H 0.000000 7 H 1.828503 0.000000 8 H 2.444817 3.062237 0.000000 9 C 4.195304 3.547300 3.214971 0.000000 10 H 5.089938 4.189676 3.994565 1.068115 0.000000 11 H 4.223015 4.020149 2.803409 1.068470 1.828526 12 C 3.450707 2.628476 3.370488 1.373971 2.136197 13 C 2.552270 2.390532 3.098505 2.417309 3.383434 14 H 2.518734 2.335244 3.827781 3.385828 4.267066 15 H 2.505827 2.997030 2.652197 2.681774 3.744576 16 H 3.976313 2.712167 4.218540 2.107911 2.441663 11 12 13 14 15 11 H 0.000000 12 C 2.128223 0.000000 13 C 2.684773 1.371727 0.000000 14 H 3.748056 2.137281 1.068165 0.000000 15 H 2.506258 2.125025 1.068467 1.826967 0.000000 16 H 3.062827 1.075751 2.107371 2.446514 3.061375 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015036 -1.543903 -0.281118 2 1 0 -0.531690 -2.339338 0.209471 3 1 0 -0.279685 -1.332712 -1.293934 4 6 0 0.982258 -0.835260 0.340770 5 6 0 1.658838 0.198908 -0.257461 6 1 0 2.427227 0.737306 0.254315 7 1 0 1.463263 0.461319 -1.274746 8 1 0 1.226871 -1.084059 1.358355 9 6 0 -1.663376 -0.194021 0.267328 10 1 0 -2.414311 -0.750184 -0.250020 11 1 0 -1.496873 -0.423283 1.297543 12 6 0 -0.969669 0.820467 -0.346985 13 6 0 0.008531 1.551834 0.277406 14 1 0 0.537242 2.331314 -0.226430 15 1 0 0.244697 1.378995 1.305012 16 1 0 -1.186018 1.032499 -1.379204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6504304 3.9540664 2.4976545 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 232.4717290831 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) = -231.581030009 A.U. after 15 cycles Convg = 0.2525D-08 -V/T = 2.0008 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056099 0.006791046 -0.030112047 2 1 -0.002791815 0.000557093 0.011801857 3 1 -0.002786233 -0.002001441 0.017704028 4 6 -0.003024309 0.006129006 0.059586733 5 6 -0.012621642 0.003925997 -0.035129642 6 1 0.002455284 0.000453325 0.005737648 7 1 0.002334665 -0.001797442 0.015601486 8 1 0.000210319 0.000242272 -0.000979382 9 6 0.013870054 -0.004008784 0.035908755 10 1 -0.002970383 -0.000734811 -0.006579492 11 1 -0.001935993 0.001672745 -0.013459514 12 6 0.002684686 -0.006209191 -0.063366947 13 6 -0.000095249 -0.005258632 0.029918676 14 1 0.002516498 -0.000830046 -0.012217980 15 1 0.002231529 0.001321745 -0.015342528 16 1 -0.000133511 -0.000252881 0.000928349 ------------------------------------------------------------------- Cartesian Forces: Max 0.063366947 RMS 0.016983682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017326985 RMS 0.005612940 Search for a local minimum. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.86D-01 RLast= 3.05D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41455. Iteration 1 RMS(Cart)= 0.04393716 RMS(Int)= 0.00194277 Iteration 2 RMS(Cart)= 0.00124054 RMS(Int)= 0.00161790 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00161790 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00161790 Iteration 1 RMS(Cart)= 0.00002436 RMS(Int)= 0.00006218 Iteration 2 RMS(Cart)= 0.00001728 RMS(Int)= 0.00006829 Iteration 3 RMS(Cart)= 0.00001226 RMS(Int)= 0.00007871 Iteration 4 RMS(Cart)= 0.00000869 RMS(Int)= 0.00008814 Iteration 5 RMS(Cart)= 0.00000617 RMS(Int)= 0.00009555 Iteration 6 RMS(Cart)= 0.00000437 RMS(Int)= 0.00010108 Iteration 7 RMS(Cart)= 0.00000310 RMS(Int)= 0.00010513 Iteration 8 RMS(Cart)= 0.00000220 RMS(Int)= 0.00010805 Iteration 9 RMS(Cart)= 0.00000156 RMS(Int)= 0.00011014 Iteration 10 RMS(Cart)= 0.00000111 RMS(Int)= 0.00011164 Iteration 11 RMS(Cart)= 0.00000079 RMS(Int)= 0.00011271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01796 0.00006 -0.00261 0.00000 -0.00196 2.01601 R2 2.01806 0.00056 -0.00223 0.00000 -0.00184 2.01622 R3 2.59348 -0.00325 -0.02037 0.00000 -0.02144 2.57204 R4 4.15740 -0.00598 0.00001 0.00000 0.00000 4.15740 R5 4.77599 0.00191 0.04872 0.00000 0.04696 4.82295 R6 4.60714 -0.00034 0.02227 0.00000 0.02113 4.62826 R7 4.82007 0.00800 0.12155 0.00000 0.12165 4.94171 R8 4.58485 0.00735 0.10146 0.00000 0.10005 4.68491 R9 4.49133 -0.00074 0.01166 0.00000 0.01013 4.50146 R10 4.63232 0.00824 0.10402 0.00000 0.10588 4.73820 R11 2.59460 -0.00473 -0.02153 0.00000 -0.02246 2.57215 R12 2.03285 0.00019 0.00076 0.00000 0.00076 2.03361 R13 5.14615 -0.00199 0.02831 0.00000 0.02873 5.17488 R14 5.08165 0.00085 0.03212 0.00000 0.03405 5.11571 R15 5.00847 0.01733 0.18551 0.00000 0.18545 5.19392 R16 4.87329 0.00726 0.11386 0.00000 0.11433 4.98762 R17 4.77196 0.00642 0.08830 0.00000 0.09000 4.86195 R18 2.01963 0.00204 0.00150 0.00000 0.00243 2.02206 R19 2.01942 0.00064 -0.00182 0.00000 -0.00161 2.01781 R20 5.10695 -0.00146 0.03260 0.00000 0.03261 5.13955 R21 4.15740 -0.00579 0.00001 0.00000 0.00000 4.15740 R22 4.55345 0.00799 0.10700 0.00000 0.10552 4.65898 R23 4.56427 -0.00161 0.00192 0.00000 0.00062 4.56490 R24 4.82309 0.00093 0.03847 0.00000 0.03671 4.85980 R25 4.96710 0.00192 0.04215 0.00000 0.04455 5.01165 R26 4.51745 0.00128 0.03701 0.00000 0.03570 4.55315 R27 2.01844 0.00203 0.00140 0.00000 0.00231 2.02075 R28 2.01911 0.00190 0.00095 0.00000 0.00112 2.02024 R29 2.59643 -0.00582 -0.02285 0.00000 -0.02354 2.57289 R30 2.59219 -0.00362 -0.02060 0.00000 -0.02163 2.57056 R31 2.03288 0.00024 0.00079 0.00000 0.00079 2.03366 R32 2.01854 -0.00046 -0.00396 0.00000 -0.00329 2.01525 R33 2.01911 0.00105 -0.00096 0.00000 -0.00068 2.01843 A1 2.05231 -0.00008 0.00303 0.00000 0.00151 2.05382 A2 2.12707 0.00185 0.01020 0.00000 0.00824 2.13531 A3 2.10334 -0.00216 -0.01319 0.00000 -0.01642 2.08692 A4 2.15265 -0.00427 -0.02489 0.00000 -0.02727 2.12538 A5 2.06514 0.00225 0.01322 0.00000 0.01335 2.07849 A6 2.06497 0.00184 0.01111 0.00000 0.01121 2.07618 A7 2.12362 -0.00004 0.00260 0.00000 -0.00023 2.12339 A8 2.10545 0.00040 -0.00459 0.00000 -0.00914 2.09631 A9 2.05299 -0.00102 0.00097 0.00000 -0.00148 2.05151 A10 2.05426 -0.00134 -0.00003 0.00000 -0.00265 2.05161 A11 2.12101 0.00001 0.00186 0.00000 -0.00103 2.11998 A12 2.10697 0.00071 -0.00247 0.00000 -0.00674 2.10023 A13 2.15340 -0.00345 -0.02263 0.00000 -0.02515 2.12825 A14 2.06349 0.00151 0.01030 0.00000 0.01049 2.07399 A15 2.06587 0.00176 0.01177 0.00000 0.01198 2.07785 A16 2.12627 0.00159 0.00854 0.00000 0.00661 2.13288 A17 2.10500 -0.00183 -0.01141 0.00000 -0.01446 2.09053 A18 2.05137 -0.00018 0.00264 0.00000 0.00110 2.05246 D1 -3.13261 -0.00086 -0.00116 0.00000 -0.00294 -3.13556 D2 -0.02288 -0.00790 -0.05680 0.00000 -0.05694 -0.07982 D3 0.04263 0.01316 0.09572 0.00000 0.09454 0.13718 D4 -3.13082 0.00611 0.04008 0.00000 0.04055 -3.09027 D5 3.13441 0.00068 0.00136 0.00000 0.00334 3.13775 D6 -0.05930 -0.01472 -0.11616 0.00000 -0.11428 -0.17358 D7 0.02467 0.00772 0.05700 0.00000 0.05722 0.08190 D8 3.11414 -0.00768 -0.06051 0.00000 -0.06039 3.05375 D9 -3.13254 -0.00067 -0.00185 0.00000 -0.00382 -3.13636 D10 -0.02255 -0.00776 -0.05726 0.00000 -0.05752 -0.08007 D11 0.05698 0.01487 0.11536 0.00000 0.11371 0.17069 D12 -3.11622 0.00777 0.05995 0.00000 0.06001 -3.05621 D13 3.13404 0.00067 -0.00020 0.00000 0.00165 3.13569 D14 -0.04422 -0.01316 -0.09572 0.00000 -0.09447 -0.13869 D15 0.02410 0.00777 0.05528 0.00000 0.05549 0.07959 D16 3.12902 -0.00606 -0.04024 0.00000 -0.04063 3.08839 Item Value Threshold Converged? Maximum Force 0.018638 0.000450 NO RMS Force 0.005368 0.000300 NO Maximum Displacement 0.130049 0.001800 NO RMS Displacement 0.044555 0.001200 NO Predicted change in Energy=-1.454124D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020463 0.259309 2.198516 2 1 0 -1.957269 0.762987 2.281081 3 1 0 -1.031949 -0.807223 2.171438 4 6 0 0.168924 0.916491 2.275778 5 6 0 1.357540 0.263123 2.161960 6 1 0 2.291505 0.782120 2.219519 7 1 0 1.384690 -0.804299 2.167137 8 1 0 0.169586 1.990012 2.350801 9 6 0 -1.169916 0.174038 0.005255 10 1 0 -2.102696 -0.347521 -0.031784 11 1 0 -1.198443 1.241851 -0.037860 12 6 0 0.017512 -0.486230 -0.082979 13 6 0 1.209642 0.166827 -0.030951 14 1 0 2.142183 -0.346601 -0.094339 15 1 0 1.230660 1.234623 -0.046072 16 1 0 0.011922 -1.561844 -0.117034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066824 0.000000 3 H 1.066938 1.825869 0.000000 4 C 1.361066 2.131734 2.103372 0.000000 5 C 2.378287 3.354402 2.618280 1.361122 0.000000 6 H 3.353044 4.249263 3.684246 2.127574 1.070029 7 H 2.630021 3.692974 2.416645 2.109742 1.067779 8 H 2.105882 2.456413 3.049653 1.076139 2.104529 9 C 2.200001 2.479147 2.382071 2.738431 3.323755 10 H 2.552197 2.569770 2.492391 3.476037 4.142298 11 H 2.449172 2.486486 3.017851 2.707115 3.511434 12 C 2.615041 3.324016 2.507350 2.748507 2.719735 13 C 3.154750 3.966135 3.289989 2.639335 2.200001 14 H 3.953056 4.866140 3.926963 3.332658 2.465424 15 H 3.325203 3.975044 3.769070 2.572836 2.415640 16 H 3.121569 3.877307 2.626067 3.448528 3.214811 6 7 8 9 10 6 H 0.000000 7 H 1.828054 0.000000 8 H 2.445154 3.052603 0.000000 9 C 4.153813 3.486673 3.254783 0.000000 10 H 5.064924 4.147983 4.037826 1.069335 0.000000 11 H 4.181728 3.965012 2.852533 1.069064 1.828611 12 C 3.475810 2.652049 3.475368 1.361515 2.125357 13 C 2.571697 2.409422 3.174659 2.379844 3.352036 14 H 2.578808 2.428489 3.915304 3.354249 4.245341 15 H 2.542254 3.013175 2.727910 2.624926 3.689804 16 H 4.018725 2.770524 4.327903 2.103564 2.439970 11 12 13 14 15 11 H 0.000000 12 C 2.113491 0.000000 13 C 2.637157 1.360282 0.000000 14 H 3.699480 2.129285 1.066423 0.000000 15 H 2.429128 2.105808 1.068109 1.825780 0.000000 16 H 3.054825 1.076167 2.104816 2.452620 3.051325 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461900 -1.478690 -0.279411 2 1 0 0.240928 -2.417053 0.177490 3 1 0 0.160425 -1.337905 -1.293141 4 6 0 1.230396 -0.535042 0.330049 5 6 0 1.499345 0.661313 -0.260760 6 1 0 2.100897 1.403262 0.221534 7 1 0 1.242601 0.822881 -1.284543 8 1 0 1.569843 -0.707007 1.336667 9 6 0 -1.504556 -0.658919 0.269255 10 1 0 -2.088667 -1.408291 -0.221391 11 1 0 -1.280807 -0.805472 1.304318 12 6 0 -1.216007 0.526285 -0.335521 13 6 0 -0.468936 1.483763 0.277249 14 1 0 -0.235961 2.411353 -0.194512 15 1 0 -0.198982 1.369457 1.304340 16 1 0 -1.523133 0.676522 -1.355932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6974995 3.8904765 2.4781372 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 232.4421892064 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) = -231.595366727 A.U. after 13 cycles Convg = 0.6644D-08 -V/T = 2.0004 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011930966 -0.000932548 -0.028147318 2 1 -0.003512461 0.000651467 0.008883811 3 1 -0.004047212 -0.002861128 0.015050483 4 6 -0.002602912 0.013752460 0.042620403 5 6 0.004468713 -0.001973387 -0.029633073 6 1 0.002158011 -0.000483326 0.003814739 7 1 0.003356586 -0.002157351 0.012095556 8 1 -0.000002724 -0.000167120 -0.001276863 9 6 -0.003605326 0.002777123 0.030116716 10 1 -0.002743040 0.000274790 -0.004466975 11 1 -0.002727365 0.001083692 -0.010382075 12 6 0.002095825 -0.013518423 -0.045522742 13 6 0.011805655 0.002673075 0.028003141 14 1 0.003816283 -0.001046646 -0.009189067 15 1 0.003424084 0.001792739 -0.013149852 16 1 0.000046848 0.000134583 0.001183116 ------------------------------------------------------------------- Cartesian Forces: Max 0.045522742 RMS 0.013637555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012145758 RMS 0.005042478 Search for a local minimum. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.799 Quartic linear search produced a step of 1.00104. Iteration 1 RMS(Cart)= 0.04515970 RMS(Int)= 0.00225455 Iteration 2 RMS(Cart)= 0.00125621 RMS(Int)= 0.00195063 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00195063 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00195063 Iteration 1 RMS(Cart)= 0.00002586 RMS(Int)= 0.00006862 Iteration 2 RMS(Cart)= 0.00001833 RMS(Int)= 0.00007537 Iteration 3 RMS(Cart)= 0.00001299 RMS(Int)= 0.00008687 Iteration 4 RMS(Cart)= 0.00000921 RMS(Int)= 0.00009727 Iteration 5 RMS(Cart)= 0.00000653 RMS(Int)= 0.00010543 Iteration 6 RMS(Cart)= 0.00000463 RMS(Int)= 0.00011152 Iteration 7 RMS(Cart)= 0.00000328 RMS(Int)= 0.00011597 Iteration 8 RMS(Cart)= 0.00000233 RMS(Int)= 0.00011918 Iteration 9 RMS(Cart)= 0.00000165 RMS(Int)= 0.00012149 Iteration 10 RMS(Cart)= 0.00000117 RMS(Int)= 0.00012313 Iteration 11 RMS(Cart)= 0.00000083 RMS(Int)= 0.00012430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01601 0.00252 -0.00196 0.00000 -0.00118 2.01482 R2 2.01622 0.00179 -0.00184 0.00000 -0.00128 2.01494 R3 2.57204 0.01215 -0.02146 0.00000 -0.02274 2.54930 R4 4.15740 -0.00887 0.00000 0.00000 0.00000 4.15740 R5 4.82295 -0.00121 0.04701 0.00000 0.04497 4.86793 R6 4.62826 -0.00110 0.02115 0.00000 0.01974 4.64801 R7 4.94171 0.00616 0.12177 0.00000 0.12183 5.06354 R8 4.68491 0.00338 0.10016 0.00000 0.09861 4.78352 R9 4.50146 -0.00081 0.01014 0.00000 0.00810 4.50956 R10 4.73820 0.00958 0.10599 0.00000 0.10839 4.84660 R11 2.57215 0.01189 -0.02248 0.00000 -0.02363 2.54851 R12 2.03361 -0.00026 0.00076 0.00000 0.00076 2.03436 R13 5.17488 0.00009 0.02876 0.00000 0.02918 5.20406 R14 5.11571 0.00354 0.03409 0.00000 0.03667 5.15237 R15 5.19392 0.00761 0.18565 0.00000 0.18520 5.37913 R16 4.98762 0.00569 0.11445 0.00000 0.11496 5.10258 R17 4.86195 0.00807 0.09009 0.00000 0.09233 4.95428 R18 2.02206 0.00287 0.00243 0.00000 0.00353 2.02559 R19 2.01781 0.00161 -0.00162 0.00000 -0.00139 2.01642 R20 5.13955 0.00049 0.03264 0.00000 0.03256 5.17212 R21 4.15740 -0.00880 0.00000 0.00000 0.00000 4.15740 R22 4.65898 0.00380 0.10563 0.00000 0.10398 4.76295 R23 4.56490 -0.00156 0.00062 0.00000 -0.00114 4.56376 R24 4.85980 -0.00191 0.03675 0.00000 0.03474 4.89454 R25 5.01165 0.00469 0.04459 0.00000 0.04770 5.05935 R26 4.55315 0.00011 0.03573 0.00000 0.03416 4.58730 R27 2.02075 0.00304 0.00231 0.00000 0.00339 2.02414 R28 2.02024 0.00146 0.00112 0.00000 0.00131 2.02155 R29 2.57289 0.01125 -0.02356 0.00000 -0.02444 2.54845 R30 2.57056 0.01209 -0.02165 0.00000 -0.02288 2.54768 R31 2.03366 -0.00017 0.00079 0.00000 0.00079 2.03445 R32 2.01525 0.00267 -0.00329 0.00000 -0.00248 2.01277 R33 2.01843 0.00153 -0.00068 0.00000 -0.00024 2.01820 A1 2.05382 -0.00056 0.00151 0.00000 -0.00032 2.05350 A2 2.13531 0.00071 0.00825 0.00000 0.00580 2.14112 A3 2.08692 -0.00136 -0.01644 0.00000 -0.02032 2.06659 A4 2.12538 -0.00084 -0.02729 0.00000 -0.02992 2.09546 A5 2.07849 0.00030 0.01336 0.00000 0.01354 2.09203 A6 2.07618 0.00031 0.01122 0.00000 0.01130 2.08749 A7 2.12339 0.00040 -0.00023 0.00000 -0.00379 2.11960 A8 2.09631 -0.00092 -0.00915 0.00000 -0.01438 2.08193 A9 2.05151 -0.00112 -0.00148 0.00000 -0.00440 2.04711 A10 2.05161 -0.00137 -0.00265 0.00000 -0.00575 2.04586 A11 2.11998 0.00076 -0.00103 0.00000 -0.00466 2.11532 A12 2.10023 -0.00102 -0.00675 0.00000 -0.01173 2.08850 A13 2.12825 -0.00061 -0.02518 0.00000 -0.02797 2.10028 A14 2.07399 0.00025 0.01050 0.00000 0.01070 2.08468 A15 2.07785 0.00014 0.01200 0.00000 0.01225 2.09010 A16 2.13288 0.00080 0.00662 0.00000 0.00420 2.13708 A17 2.09053 -0.00141 -0.01448 0.00000 -0.01815 2.07238 A18 2.05246 -0.00062 0.00110 0.00000 -0.00073 2.05173 D1 -3.13556 -0.00333 -0.00295 0.00000 -0.00488 -3.14044 D2 -0.07982 -0.00635 -0.05700 0.00000 -0.05692 -0.13674 D3 0.13718 0.00780 0.09464 0.00000 0.09310 0.23028 D4 -3.09027 0.00478 0.04059 0.00000 0.04106 -3.04920 D5 3.13775 0.00314 0.00334 0.00000 0.00549 -3.13994 D6 -0.17358 -0.00846 -0.11440 0.00000 -0.11168 -0.28526 D7 0.08190 0.00615 0.05728 0.00000 0.05728 0.13918 D8 3.05375 -0.00545 -0.06045 0.00000 -0.05989 2.99386 D9 -3.13636 -0.00315 -0.00383 0.00000 -0.00598 3.14085 D10 -0.08007 -0.00624 -0.05758 0.00000 -0.05764 -0.13771 D11 0.17069 0.00875 0.11383 0.00000 0.11142 0.28210 D12 -3.05621 0.00566 0.06007 0.00000 0.05976 -2.99646 D13 3.13569 0.00323 0.00165 0.00000 0.00367 3.13935 D14 -0.13869 -0.00787 -0.09457 0.00000 -0.09294 -0.23163 D15 0.07959 0.00632 0.05554 0.00000 0.05557 0.13515 D16 3.08839 -0.00478 -0.04067 0.00000 -0.04104 3.04735 Item Value Threshold Converged? Maximum Force 0.010345 0.000450 NO RMS Force 0.004236 0.000300 NO Maximum Displacement 0.134039 0.001800 NO RMS Displacement 0.045777 0.001200 NO Predicted change in Energy=-6.782926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013560 0.281738 2.210447 2 1 0 -1.956881 0.763038 2.334029 3 1 0 -0.998789 -0.784408 2.205354 4 6 0 0.159358 0.939317 2.318786 5 6 0 1.322623 0.277970 2.150865 6 1 0 2.267117 0.778034 2.233472 7 1 0 1.327989 -0.788151 2.194896 8 1 0 0.166019 2.011766 2.412298 9 6 0 -1.135560 0.158169 0.017309 10 1 0 -2.077146 -0.348051 -0.049622 11 1 0 -1.147355 1.225274 -0.057057 12 6 0 0.027760 -0.508200 -0.128664 13 6 0 1.203074 0.146542 -0.041951 14 1 0 2.141092 -0.346368 -0.149778 15 1 0 1.199606 1.214100 -0.071956 16 1 0 0.018082 -1.583106 -0.187964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066197 0.000000 3 H 1.066260 1.824578 0.000000 4 C 1.349031 2.123623 2.079759 0.000000 5 C 2.336946 3.320239 2.553541 1.348615 0.000000 6 H 3.318084 4.225221 3.620519 2.115642 1.071894 7 H 2.574443 3.635370 2.326805 2.089304 1.067043 8 H 2.103603 2.464173 3.036148 1.076539 2.100508 9 C 2.200001 2.531329 2.386356 2.753871 3.257158 10 H 2.575996 2.632636 2.537356 3.502659 4.097861 11 H 2.459621 2.566376 3.029752 2.726519 3.445736 12 C 2.679512 3.408768 2.564709 2.846513 2.736966 13 C 3.163074 4.001333 3.281044 2.700169 2.200001 14 H 3.989612 4.918685 3.949351 3.416733 2.520445 15 H 3.313120 3.994450 3.743409 2.621693 2.415038 16 H 3.208474 3.970557 2.720279 3.558985 3.261219 6 7 8 9 10 6 H 0.000000 7 H 1.826578 0.000000 8 H 2.443091 3.039239 0.000000 9 C 4.107776 3.421473 3.296347 0.000000 10 H 5.035196 4.102010 4.081859 1.071131 0.000000 11 H 4.135839 3.905445 2.905381 1.069759 1.827544 12 C 3.499829 2.677293 3.581317 1.348580 2.112468 13 C 2.590080 2.427496 3.252366 2.339414 3.317306 14 H 2.638189 2.520675 4.003242 3.319477 4.219426 15 H 2.577738 3.027228 2.806438 2.564363 3.630140 16 H 4.061587 2.832990 4.439184 2.098825 2.436079 11 12 13 14 15 11 H 0.000000 12 C 2.095460 0.000000 13 C 2.586196 1.348173 0.000000 14 H 3.645894 2.119624 1.065112 0.000000 15 H 2.347035 2.083928 1.067985 1.824147 0.000000 16 H 3.043416 1.076584 2.101715 2.457264 3.038719 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830906 -1.313840 -0.274635 2 1 0 0.888051 -2.291076 0.147883 3 1 0 0.514692 -1.231156 -1.289565 4 6 0 1.374576 -0.230984 0.318432 5 6 0 1.269629 0.981523 -0.262582 6 1 0 1.694412 1.856290 0.188305 7 1 0 0.997195 1.045070 -1.292302 8 1 0 1.779570 -0.311022 1.312671 9 6 0 -1.274659 -0.981290 0.269437 10 1 0 -1.686036 -1.856000 -0.192052 11 1 0 -1.031558 -1.045041 1.309255 12 6 0 -1.360627 0.227143 -0.322987 13 6 0 -0.837435 1.316899 0.273898 14 1 0 -0.884452 2.286494 -0.164438 15 1 0 -0.551107 1.252276 1.300754 16 1 0 -1.735112 0.297462 -1.329888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8063668 3.7945973 2.4584349 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 232.5792355308 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) = -231.601812074 A.U. after 13 cycles Convg = 0.5198D-08 -V/T = 1.9999 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025974779 -0.010082972 -0.024907340 2 1 -0.004278202 0.000654680 0.005827606 3 1 -0.005722864 -0.003708394 0.012248854 4 6 -0.002330056 0.024830152 0.027920362 5 6 0.024725548 -0.009051550 -0.023602933 6 1 0.001739444 -0.001623725 0.001771063 7 1 0.004622142 -0.002827157 0.008430955 8 1 -0.000232813 -0.000524076 -0.001557729 9 6 -0.024175831 0.010761939 0.023801797 10 1 -0.002416755 0.001465701 -0.002223279 11 1 -0.003744626 0.000750432 -0.007083648 12 6 0.001727627 -0.024254244 -0.030061096 13 6 0.025689483 0.011997951 0.024842726 14 1 0.005154589 -0.001140946 -0.006089339 15 1 0.004975927 0.002264863 -0.010741290 16 1 0.000241165 0.000487347 0.001423291 ------------------------------------------------------------------- Cartesian Forces: Max 0.030061096 RMS 0.013603676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031107163 RMS 0.008550053 Search for a local minimum. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- 0.01928 0.01981 0.02165 0.02202 0.02231 Eigenvalues --- 0.02319 0.02359 0.02363 0.02426 0.02440 Eigenvalues --- 0.02469 0.02592 0.02619 0.02985 0.11021 Eigenvalues --- 0.11595 0.13942 0.14774 0.14896 0.15453 Eigenvalues --- 0.15538 0.15648 0.15895 0.15903 0.16083 Eigenvalues --- 0.16540 0.33468 0.33621 0.34004 0.34142 Eigenvalues --- 0.34856 0.35204 0.36221 0.36467 0.36549 Eigenvalues --- 0.36552 0.43204 0.44971 0.46145 0.53145 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.68352600D-02. Quartic linear search produced a step of 0.24693. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.928 Iteration 1 RMS(Cart)= 0.04510452 RMS(Int)= 0.00170322 Iteration 2 RMS(Cart)= 0.00170513 RMS(Int)= 0.00091675 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00091675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091675 Iteration 1 RMS(Cart)= 0.00002412 RMS(Int)= 0.00006549 Iteration 2 RMS(Cart)= 0.00001706 RMS(Int)= 0.00007195 Iteration 3 RMS(Cart)= 0.00001206 RMS(Int)= 0.00008293 Iteration 4 RMS(Cart)= 0.00000853 RMS(Int)= 0.00009282 Iteration 5 RMS(Cart)= 0.00000603 RMS(Int)= 0.00010057 Iteration 6 RMS(Cart)= 0.00000426 RMS(Int)= 0.00010633 Iteration 7 RMS(Cart)= 0.00000302 RMS(Int)= 0.00011053 Iteration 8 RMS(Cart)= 0.00000213 RMS(Int)= 0.00011355 Iteration 9 RMS(Cart)= 0.00000151 RMS(Int)= 0.00011572 Iteration 10 RMS(Cart)= 0.00000107 RMS(Int)= 0.00011726 Iteration 11 RMS(Cart)= 0.00000075 RMS(Int)= 0.00011835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01482 0.00501 -0.00029 0.00648 0.00640 2.02122 R2 2.01494 0.00286 -0.00032 0.00351 0.00328 2.01822 R3 2.54930 0.02999 -0.00562 0.05522 0.04986 2.59916 R4 4.15740 -0.01189 0.00000 0.00000 0.00000 4.15740 R5 4.86793 -0.00407 0.01111 0.02123 0.03227 4.90019 R6 4.64801 -0.00210 0.00488 0.04721 0.05142 4.69942 R7 5.06354 0.00489 0.03008 0.08723 0.11729 5.18083 R8 4.78352 -0.00050 0.02435 0.08642 0.11038 4.89390 R9 4.50956 -0.00109 0.00200 0.06657 0.06832 4.57788 R10 4.84660 0.01161 0.02677 0.18529 0.21217 5.05877 R11 2.54851 0.03111 -0.00584 0.05659 0.05075 2.59927 R12 2.03436 -0.00066 0.00019 -0.00151 -0.00132 2.03304 R13 5.20406 0.00249 0.00720 0.02591 0.03268 5.23674 R14 5.15237 0.00713 0.00905 0.09537 0.10472 5.25709 R15 5.37913 -0.00275 0.04573 0.05042 0.09558 5.47471 R16 5.10258 0.00456 0.02839 0.07831 0.10686 5.20944 R17 4.95428 0.01033 0.02280 0.16267 0.18549 5.13977 R18 2.02559 0.00333 0.00087 0.00153 0.00242 2.02801 R19 2.01642 0.00254 -0.00034 0.00319 0.00309 2.01951 R20 5.17212 0.00284 0.00804 0.03416 0.04156 5.21368 R21 4.15740 -0.01194 0.00000 0.00000 0.00000 4.15740 R22 4.76295 -0.00031 0.02568 0.09168 0.11694 4.87989 R23 4.56376 -0.00168 -0.00028 0.05554 0.05511 4.61887 R24 4.89454 -0.00444 0.00858 0.01164 0.02018 4.91472 R25 5.05935 0.00830 0.01178 0.11852 0.13076 5.19011 R26 4.58730 -0.00126 0.00843 0.06071 0.06841 4.65571 R27 2.02414 0.00374 0.00084 0.00261 0.00349 2.02763 R28 2.02155 0.00100 0.00032 -0.00036 0.00022 2.02177 R29 2.54845 0.03080 -0.00604 0.05562 0.04964 2.59809 R30 2.54768 0.03023 -0.00565 0.05551 0.05012 2.59780 R31 2.03445 -0.00057 0.00019 -0.00128 -0.00108 2.03336 R32 2.01277 0.00584 -0.00061 0.00828 0.00789 2.02066 R33 2.01820 0.00191 -0.00006 0.00148 0.00149 2.01969 A1 2.05350 -0.00124 -0.00008 -0.01919 -0.02145 2.03205 A2 2.14112 -0.00055 0.00143 -0.00521 -0.00603 2.13509 A3 2.06659 0.00042 -0.00502 0.00668 -0.00055 2.06604 A4 2.09546 0.00439 -0.00739 0.02892 0.02059 2.11605 A5 2.09203 -0.00227 0.00334 -0.01781 -0.01474 2.07729 A6 2.08749 -0.00192 0.00279 -0.01582 -0.01327 2.07422 A7 2.11960 0.00074 -0.00094 0.00186 -0.00072 2.11888 A8 2.08193 -0.00088 -0.00355 0.00100 -0.00468 2.07725 A9 2.04711 -0.00145 -0.00109 -0.01993 -0.02278 2.02434 A10 2.04586 -0.00153 -0.00142 -0.01983 -0.02318 2.02268 A11 2.11532 0.00137 -0.00115 0.00431 0.00133 2.11665 A12 2.08850 -0.00152 -0.00290 -0.00236 -0.00743 2.08107 A13 2.10028 0.00412 -0.00691 0.02906 0.02117 2.12145 A14 2.08468 -0.00177 0.00264 -0.01580 -0.01337 2.07131 A15 2.09010 -0.00216 0.00302 -0.01790 -0.01513 2.07497 A16 2.13708 -0.00011 0.00104 -0.00364 -0.00492 2.13216 A17 2.07238 -0.00008 -0.00448 0.00440 -0.00227 2.07012 A18 2.05173 -0.00121 -0.00018 -0.01883 -0.02127 2.03047 D1 -3.14044 -0.00563 -0.00121 -0.02197 -0.02315 3.11959 D2 -0.13674 -0.00412 -0.01406 -0.06252 -0.07652 -0.21325 D3 0.23028 0.00159 0.02299 0.07151 0.09428 0.32456 D4 -3.04920 0.00310 0.01014 0.03096 0.04091 -3.00829 D5 -3.13994 0.00553 0.00136 0.00632 0.00743 -3.13252 D6 -0.28526 -0.00116 -0.02758 -0.06617 -0.09366 -0.37892 D7 0.13918 0.00405 0.01415 0.04693 0.06082 0.20000 D8 2.99386 -0.00264 -0.01479 -0.02556 -0.04026 2.95360 D9 3.14085 -0.00564 -0.00148 -0.00851 -0.00971 3.13114 D10 -0.13771 -0.00420 -0.01423 -0.04889 -0.06288 -0.20059 D11 0.28210 0.00154 0.02751 0.06850 0.09600 0.37810 D12 -2.99646 0.00298 0.01476 0.02811 0.04283 -2.95363 D13 3.13935 0.00568 0.00091 0.02120 0.02209 -3.12174 D14 -0.23163 -0.00169 -0.02295 -0.07408 -0.09681 -0.32844 D15 0.13515 0.00420 0.01372 0.06154 0.07522 0.21037 D16 3.04735 -0.00317 -0.01013 -0.03375 -0.04368 3.00367 Item Value Threshold Converged? Maximum Force 0.027154 0.000450 NO RMS Force 0.007768 0.000300 NO Maximum Displacement 0.125447 0.001800 NO RMS Displacement 0.045732 0.001200 NO Predicted change in Energy=-1.034835D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058168 0.287405 2.221831 2 1 0 -1.993304 0.776369 2.396329 3 1 0 -1.065173 -0.779839 2.261262 4 6 0 0.146969 0.938266 2.347524 5 6 0 1.337605 0.280749 2.142629 6 1 0 2.279618 0.783940 2.248048 7 1 0 1.363298 -0.784112 2.229124 8 1 0 0.154459 2.010595 2.434057 9 6 0 -1.150667 0.154453 0.027800 10 1 0 -2.090920 -0.353362 -0.068772 11 1 0 -1.180988 1.218357 -0.080897 12 6 0 0.040087 -0.506211 -0.161499 13 6 0 1.247554 0.141578 -0.051118 14 1 0 2.178685 -0.358346 -0.213756 15 1 0 1.264068 1.208153 -0.117599 16 1 0 0.030305 -1.580331 -0.224499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069586 0.000000 3 H 1.067995 1.816990 0.000000 4 C 1.375417 2.146942 2.104427 0.000000 5 C 2.397091 3.377122 2.629118 1.375472 0.000000 6 H 3.374619 4.275501 3.692318 2.140539 1.073175 7 H 2.647961 3.705379 2.428688 2.111886 1.068677 8 H 2.117755 2.477422 3.050226 1.075841 2.115923 9 C 2.200001 2.589739 2.422511 2.771162 3.268019 10 H 2.593071 2.713401 2.581297 3.537645 4.128822 11 H 2.486828 2.644213 3.080895 2.781933 3.488050 12 C 2.741578 3.510296 2.676984 2.897091 2.758961 13 C 3.240975 4.110489 3.397767 2.756716 2.200001 14 H 4.101987 5.050308 4.101949 3.516992 2.582326 15 H 3.422498 4.137239 3.877687 2.719850 2.444201 16 H 3.264620 4.064206 2.831938 3.601700 3.282674 6 7 8 9 10 6 H 0.000000 7 H 1.816256 0.000000 8 H 2.460810 3.051832 0.000000 9 C 4.134322 3.470843 3.307369 0.000000 10 H 5.075698 4.171030 4.110252 1.072976 0.000000 11 H 4.193865 3.977371 2.955682 1.069873 1.816156 12 C 3.533540 2.746488 3.617223 1.374848 2.138493 13 C 2.600760 2.463697 3.296085 2.399554 3.375009 14 H 2.715784 2.610325 4.089045 3.377262 4.272068 15 H 2.609135 3.079947 2.895875 2.638630 3.700899 16 H 4.094225 2.903636 4.469685 2.113723 2.455463 11 12 13 14 15 11 H 0.000000 12 C 2.114630 0.000000 13 C 2.656720 1.374697 0.000000 14 H 3.713630 2.144340 1.069289 0.000000 15 H 2.445353 2.106917 1.068772 1.816505 0.000000 16 H 3.052951 1.076010 2.115828 2.471618 3.051105 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980748 -1.259916 -0.264282 2 1 0 1.196693 -2.219856 0.155122 3 1 0 0.699800 -1.243611 -1.294532 4 6 0 1.416518 -0.090042 0.313015 5 6 0 1.147571 1.131357 -0.259501 6 1 0 1.493346 2.045242 0.184299 7 1 0 0.915336 1.175483 -1.301706 8 1 0 1.818598 -0.118433 1.310491 9 6 0 -1.150880 -1.131899 0.264655 10 1 0 -1.489455 -2.044787 -0.186210 11 1 0 -0.940477 -1.178412 1.312603 12 6 0 -1.405948 0.088158 -0.315523 13 6 0 -0.985390 1.261941 0.263403 14 1 0 -1.193747 2.217004 -0.169982 15 1 0 -0.729349 1.257783 1.301045 16 1 0 -1.786457 0.111991 -1.321726 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6151015 3.7288059 2.3749946 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 229.2925965339 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) = -231.612029982 A.U. after 13 cycles Convg = 0.4542D-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 0.000708821 -0.003491428 -0.019363964 2 1 -0.001309302 0.001878681 0.001820038 3 1 -0.003469083 -0.002677623 0.007960067 4 6 -0.000731644 0.004534664 0.013530115 5 6 0.000367083 -0.002013608 -0.016270938 6 1 -0.000236239 0.000408243 0.000597773 7 1 0.002595347 -0.002164604 0.004580255 8 1 -0.000202255 -0.000062141 -0.000681184 9 6 -0.000435294 0.002920755 0.016300916 10 1 0.000067020 -0.000494132 -0.000721806 11 1 -0.002047657 0.001419410 -0.003560544 12 6 0.000609439 -0.004843173 -0.015477387 13 6 -0.000683066 0.004404341 0.019398014 14 1 0.001551357 -0.002003252 -0.001957506 15 1 0.002982955 0.002130532 -0.006825241 16 1 0.000232518 0.000053336 0.000671394 ------------------------------------------------------------------- Cartesian Forces: Max 0.019398014 RMS 0.006470708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005388699 RMS 0.002289865 Search for a local minimum. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 9.87D-01 RLast= 5.14D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01707 0.01962 0.02153 0.02238 0.02261 Eigenvalues --- 0.02322 0.02375 0.02379 0.02484 0.02505 Eigenvalues --- 0.02600 0.02656 0.02666 0.03154 0.10715 Eigenvalues --- 0.11062 0.13936 0.14637 0.15064 0.15207 Eigenvalues --- 0.15315 0.15498 0.15814 0.15824 0.16040 Eigenvalues --- 0.16864 0.33296 0.33420 0.33652 0.33747 Eigenvalues --- 0.34644 0.34849 0.36230 0.36311 0.36549 Eigenvalues --- 0.36549 0.43278 0.45271 0.46308 0.55169 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.56208723D-03. Quartic linear search produced a step of 0.50105. Iteration 1 RMS(Cart)= 0.03381035 RMS(Int)= 0.00433958 Iteration 2 RMS(Cart)= 0.00527780 RMS(Int)= 0.00115641 Iteration 3 RMS(Cart)= 0.00002032 RMS(Int)= 0.00115617 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115617 Iteration 1 RMS(Cart)= 0.00003909 RMS(Int)= 0.00010840 Iteration 2 RMS(Cart)= 0.00002756 RMS(Int)= 0.00011914 Iteration 3 RMS(Cart)= 0.00001943 RMS(Int)= 0.00013731 Iteration 4 RMS(Cart)= 0.00001370 RMS(Int)= 0.00015363 Iteration 5 RMS(Cart)= 0.00000966 RMS(Int)= 0.00016635 Iteration 6 RMS(Cart)= 0.00000681 RMS(Int)= 0.00017579 Iteration 7 RMS(Cart)= 0.00000480 RMS(Int)= 0.00018265 Iteration 8 RMS(Cart)= 0.00000338 RMS(Int)= 0.00018757 Iteration 9 RMS(Cart)= 0.00000238 RMS(Int)= 0.00019108 Iteration 10 RMS(Cart)= 0.00000168 RMS(Int)= 0.00019357 Iteration 11 RMS(Cart)= 0.00000119 RMS(Int)= 0.00019533 Iteration 12 RMS(Cart)= 0.00000084 RMS(Int)= 0.00019658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02122 0.00269 0.00321 0.00592 0.00910 2.03032 R2 2.01822 0.00223 0.00164 0.00381 0.00590 2.02411 R3 2.59916 0.00353 0.02498 -0.01328 0.01236 2.61153 R4 4.15740 -0.00538 0.00000 0.00000 0.00000 4.15740 R5 4.90019 -0.00155 0.01617 -0.00426 0.01193 4.91212 R6 4.69942 -0.00115 0.02576 0.03537 0.06104 4.76046 R7 5.18083 -0.00111 0.05877 0.00809 0.06619 5.24702 R8 4.89390 -0.00071 0.05531 -0.01732 0.03805 4.93195 R9 4.57788 0.00030 0.03423 0.10631 0.13973 4.71762 R10 5.05877 0.00458 0.10631 0.13335 0.23939 5.29816 R11 2.59927 0.00409 0.02543 -0.01238 0.01368 2.61295 R12 2.03304 -0.00012 -0.00066 0.00017 -0.00049 2.03256 R13 5.23674 -0.00117 0.01637 0.02460 0.04015 5.27689 R14 5.25709 0.00216 0.05247 0.07235 0.12476 5.38185 R15 5.47471 0.00058 0.04789 0.04738 0.09478 5.56949 R16 5.20944 -0.00146 0.05354 -0.00229 0.05074 5.26018 R17 5.13977 0.00368 0.09294 0.10753 0.20003 5.33981 R18 2.02801 0.00098 0.00121 0.00040 0.00164 2.02965 R19 2.01951 0.00235 0.00155 0.00454 0.00622 2.02572 R20 5.21368 -0.00090 0.02083 0.03273 0.05261 5.26629 R21 4.15740 -0.00539 0.00000 0.00000 0.00000 4.15740 R22 4.87989 -0.00060 0.05859 -0.01187 0.04691 4.92680 R23 4.61887 -0.00007 0.02761 0.09432 0.12140 4.74027 R24 4.91472 -0.00170 0.01011 -0.00869 0.00136 4.91609 R25 5.19011 0.00291 0.06552 0.09710 0.16273 5.35284 R26 4.65571 -0.00066 0.03428 0.05255 0.08651 4.74222 R27 2.02763 0.00108 0.00175 0.00051 0.00224 2.02987 R28 2.02177 0.00193 0.00011 0.00435 0.00452 2.02629 R29 2.59809 0.00421 0.02487 -0.01200 0.01347 2.61156 R30 2.59780 0.00376 0.02511 -0.01274 0.01298 2.61078 R31 2.03336 -0.00009 -0.00054 0.00019 -0.00036 2.03301 R32 2.02066 0.00291 0.00395 0.00595 0.00980 2.03047 R33 2.01969 0.00203 0.00075 0.00389 0.00500 2.02468 A1 2.03205 -0.00021 -0.01075 -0.00405 -0.01807 2.01399 A2 2.13509 -0.00327 -0.00302 -0.02993 -0.03585 2.09923 A3 2.06604 0.00209 -0.00027 0.01517 0.01175 2.07779 A4 2.11605 -0.00048 0.01032 -0.00943 -0.00080 2.11525 A5 2.07729 -0.00005 -0.00738 -0.00096 -0.00932 2.06797 A6 2.07422 0.00022 -0.00665 0.00078 -0.00699 2.06722 A7 2.11888 -0.00217 -0.00036 -0.01938 -0.02112 2.09776 A8 2.07725 0.00106 -0.00235 0.01163 0.00774 2.08499 A9 2.02434 -0.00019 -0.01141 -0.00079 -0.01370 2.01064 A10 2.02268 -0.00012 -0.01162 0.00030 -0.01298 2.00970 A11 2.11665 -0.00200 0.00067 -0.01894 -0.01976 2.09689 A12 2.08107 0.00079 -0.00373 0.01044 0.00520 2.08626 A13 2.12145 -0.00071 0.01061 -0.01148 -0.00263 2.11882 A14 2.07131 0.00037 -0.00670 0.00213 -0.00567 2.06564 A15 2.07497 0.00003 -0.00758 -0.00028 -0.00883 2.06614 A16 2.13216 -0.00309 -0.00246 -0.02945 -0.03494 2.09722 A17 2.07012 0.00186 -0.00113 0.01373 0.00945 2.07957 A18 2.03047 -0.00017 -0.01065 -0.00385 -0.01798 2.01249 D1 3.11959 -0.00057 -0.01160 0.02614 0.01535 3.13494 D2 -0.21325 -0.00241 -0.03834 -0.03194 -0.06978 -0.28303 D3 0.32456 0.00411 0.04724 0.08962 0.13723 0.46179 D4 -3.00829 0.00227 0.02050 0.03154 0.05211 -2.95618 D5 -3.13252 0.00063 0.00372 -0.02906 -0.02578 3.12488 D6 -0.37892 -0.00325 -0.04693 -0.05436 -0.10137 -0.48029 D7 0.20000 0.00249 0.03047 0.02910 0.05955 0.25955 D8 2.95360 -0.00139 -0.02017 0.00380 -0.01603 2.93756 D9 3.13114 -0.00065 -0.00487 0.02975 0.02544 -3.12661 D10 -0.20059 -0.00250 -0.03151 -0.02890 -0.06032 -0.26091 D11 0.37810 0.00330 0.04810 0.05387 0.10201 0.48011 D12 -2.95363 0.00146 0.02146 -0.00478 0.01625 -2.93738 D13 -3.12174 0.00064 0.01107 -0.02435 -0.01423 -3.13597 D14 -0.32844 -0.00406 -0.04851 -0.09011 -0.13888 -0.46732 D15 0.21037 0.00245 0.03769 0.03416 0.07122 0.28159 D16 3.00367 -0.00225 -0.02188 -0.03160 -0.05343 2.95024 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.001537 0.000300 NO Maximum Displacement 0.143060 0.001800 NO RMS Displacement 0.036002 0.001200 NO Predicted change in Energy=-2.831194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068562 0.277484 2.222822 2 1 0 -1.989177 0.796612 2.415981 3 1 0 -1.108694 -0.786775 2.336966 4 6 0 0.142461 0.924139 2.381173 5 6 0 1.338747 0.272063 2.145400 6 1 0 2.270232 0.794638 2.258632 7 1 0 1.393529 -0.791040 2.271589 8 1 0 0.146940 1.998229 2.437640 9 6 0 -1.151493 0.160261 0.027512 10 1 0 -2.082147 -0.364595 -0.083078 11 1 0 -1.208451 1.222378 -0.108190 12 6 0 0.044864 -0.492572 -0.201396 13 6 0 1.257248 0.152312 -0.049828 14 1 0 2.175426 -0.373050 -0.238094 15 1 0 1.302861 1.214958 -0.178807 16 1 0 0.039644 -1.567377 -0.247857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074400 0.000000 3 H 1.071115 1.813451 0.000000 4 C 1.381960 2.135733 2.120040 0.000000 5 C 2.408560 3.379858 2.673538 1.382712 0.000000 6 H 3.378798 4.262315 3.731507 2.135228 1.074044 7 H 2.684401 3.739543 2.503080 2.125798 1.071967 8 H 2.117677 2.450989 3.056632 1.075583 2.117889 9 C 2.200001 2.609873 2.496455 2.792409 3.270970 10 H 2.599384 2.757234 2.642435 3.561215 4.132065 11 H 2.519129 2.676237 3.166296 2.847953 3.531286 12 C 2.776606 3.556681 2.803665 2.947246 2.786799 13 C 3.254228 4.127300 3.489463 2.783565 2.200002 14 H 4.123440 5.075050 4.193751 3.560366 2.607152 15 H 3.502903 4.212534 4.018911 2.825703 2.508440 16 H 3.276567 4.098852 2.934166 3.623537 3.286166 6 7 8 9 10 6 H 0.000000 7 H 1.811947 0.000000 8 H 2.447252 3.059669 0.000000 9 C 4.133828 3.523917 3.297389 0.000000 10 H 5.076478 4.219791 4.111665 1.074161 0.000000 11 H 4.229189 4.060479 2.986684 1.072264 1.811755 12 C 3.558217 2.832602 3.630292 1.381977 2.134140 13 C 2.601482 2.509474 3.290546 2.409995 3.379328 14 H 2.757920 2.661689 4.110629 3.379846 4.260402 15 H 2.655858 3.168073 2.965714 2.679329 3.736634 16 H 4.103307 2.963665 4.465082 2.116452 2.444552 11 12 13 14 15 11 H 0.000000 12 C 2.126155 0.000000 13 C 2.688516 1.381565 0.000000 14 H 3.743379 2.134227 1.074476 0.000000 15 H 2.512315 2.121020 1.071417 1.812913 0.000000 16 H 3.059408 1.075822 2.116389 2.447055 3.056448 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034666 -1.228021 -0.256683 2 1 0 1.312391 -2.164074 0.191656 3 1 0 0.838375 -1.263116 -1.309073 4 6 0 1.442581 -0.035624 0.310424 5 6 0 1.102668 1.179578 -0.254938 6 1 0 1.415402 2.096965 0.207847 7 1 0 0.923892 1.238503 -1.310248 8 1 0 1.802775 -0.046288 1.323846 9 6 0 -1.103982 -1.180049 0.257017 10 1 0 -1.414789 -2.096737 -0.208712 11 1 0 -0.934718 -1.240574 1.314106 12 6 0 -1.437539 0.034828 -0.311026 13 6 0 -1.036536 1.229002 0.256306 14 1 0 -1.311501 2.162403 -0.199387 15 1 0 -0.854569 1.270460 1.311343 16 1 0 -1.788406 0.044170 -1.327982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5784996 3.6614902 2.3373557 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 227.8769086718 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) = -231.615007474 A.U. after 11 cycles Convg = 0.9504D-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 0.000254075 0.001095536 -0.010686031 2 1 -0.000004470 -0.000184389 -0.000998512 3 1 -0.001318974 -0.001062753 0.001393310 4 6 0.000245626 -0.002144870 -0.000987950 5 6 -0.001279031 0.001106521 -0.011813520 6 1 0.000143001 -0.000009304 -0.000226943 7 1 0.000572514 -0.000483277 0.000505521 8 1 0.000024822 0.000005850 0.000757843 9 6 0.001005896 -0.000699887 0.011567299 10 1 -0.000080911 0.000017554 0.000281438 11 1 -0.000383310 0.000395880 -0.000066747 12 6 -0.000267602 0.001536835 0.000090307 13 6 0.000035810 -0.000842775 0.010655858 14 1 0.000008851 0.000213154 0.000978672 15 1 0.001079464 0.000993771 -0.000723696 16 1 -0.000035762 0.000062153 -0.000726850 ------------------------------------------------------------------- Cartesian Forces: Max 0.011813520 RMS 0.003314834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003271047 RMS 0.001153437 Search for a local minimum. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.05D+00 RLast= 5.46D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01542 0.01962 0.02146 0.02257 0.02278 Eigenvalues --- 0.02331 0.02407 0.02482 0.02523 0.02586 Eigenvalues --- 0.02676 0.02774 0.02805 0.03174 0.10552 Eigenvalues --- 0.10768 0.13881 0.14539 0.15032 0.15092 Eigenvalues --- 0.15272 0.15382 0.15649 0.15662 0.16027 Eigenvalues --- 0.17130 0.33272 0.33410 0.33574 0.33681 Eigenvalues --- 0.34166 0.34305 0.36023 0.36317 0.36549 Eigenvalues --- 0.36549 0.43548 0.45515 0.46374 0.54993 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.43607852D-04. Quartic linear search produced a step of 0.07734. Iteration 1 RMS(Cart)= 0.01207723 RMS(Int)= 0.00010796 Iteration 2 RMS(Cart)= 0.00007550 RMS(Int)= 0.00007228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007228 Iteration 1 RMS(Cart)= 0.00000493 RMS(Int)= 0.00001364 Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00001499 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00001727 Iteration 4 RMS(Cart)= 0.00000173 RMS(Int)= 0.00001933 Iteration 5 RMS(Cart)= 0.00000122 RMS(Int)= 0.00002093 Iteration 6 RMS(Cart)= 0.00000086 RMS(Int)= 0.00002211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03032 0.00050 0.00070 -0.00018 0.00053 2.03085 R2 2.02411 0.00176 0.00046 0.00268 0.00318 2.02729 R3 2.61153 0.00109 0.00096 -0.00027 0.00078 2.61231 R4 4.15740 -0.00324 0.00000 0.00000 0.00000 4.15740 R5 4.91212 -0.00110 0.00092 -0.00506 -0.00411 4.90801 R6 4.76046 -0.00176 0.00472 -0.00804 -0.00334 4.75712 R7 5.24702 -0.00134 0.00512 0.01012 0.01517 5.26219 R8 4.93195 -0.00138 0.00294 -0.01966 -0.01673 4.91522 R9 4.71762 -0.00151 0.01081 0.00624 0.01699 4.73460 R10 5.29816 0.00099 0.01851 0.03295 0.05142 5.34958 R11 2.61295 0.00026 0.00106 -0.00224 -0.00109 2.61185 R12 2.03256 0.00005 -0.00004 0.00014 0.00010 2.03266 R13 5.27689 -0.00165 0.00311 -0.00678 -0.00377 5.27312 R14 5.38185 -0.00004 0.00965 -0.00427 0.00535 5.38720 R15 5.56949 -0.00163 0.00733 -0.00599 0.00129 5.57078 R16 5.26018 -0.00152 0.00392 0.00667 0.01052 5.27069 R17 5.33981 0.00058 0.01547 0.01788 0.03331 5.37312 R18 2.02965 0.00071 0.00013 0.00043 0.00055 2.03020 R19 2.02572 0.00130 0.00048 0.00131 0.00181 2.02754 R20 5.26629 -0.00148 0.00407 -0.00183 0.00213 5.26842 R21 4.15740 -0.00327 0.00000 0.00000 0.00000 4.15740 R22 4.92680 -0.00135 0.00363 -0.01723 -0.01358 4.91323 R23 4.74027 -0.00173 0.00939 -0.00541 0.00394 4.74421 R24 4.91609 -0.00111 0.00011 -0.00471 -0.00459 4.91150 R25 5.35284 0.00026 0.01259 0.01017 0.02273 5.37557 R26 4.74222 -0.00164 0.00669 -0.00066 0.00600 4.74822 R27 2.02987 0.00064 0.00017 0.00025 0.00041 2.03028 R28 2.02629 0.00130 0.00035 0.00132 0.00169 2.02797 R29 2.61156 0.00059 0.00104 -0.00156 -0.00046 2.61110 R30 2.61078 0.00144 0.00100 0.00051 0.00159 2.61237 R31 2.03301 -0.00003 -0.00003 -0.00009 -0.00012 2.03289 R32 2.03047 0.00048 0.00076 -0.00028 0.00046 2.03093 R33 2.02468 0.00183 0.00039 0.00290 0.00332 2.02800 A1 2.01399 -0.00059 -0.00140 -0.00346 -0.00504 2.00895 A2 2.09923 -0.00045 -0.00277 0.00113 -0.00181 2.09742 A3 2.07779 0.00044 0.00091 0.00790 0.00863 2.08642 A4 2.11525 0.00089 -0.00006 0.01052 0.01035 2.12560 A5 2.06797 -0.00045 -0.00072 -0.00398 -0.00478 2.06319 A6 2.06722 -0.00053 -0.00054 -0.00460 -0.00522 2.06200 A7 2.09776 -0.00046 -0.00163 -0.00026 -0.00195 2.09581 A8 2.08499 -0.00014 0.00060 0.00230 0.00283 2.08782 A9 2.01064 -0.00022 -0.00106 -0.00226 -0.00339 2.00724 A10 2.00970 -0.00019 -0.00100 -0.00159 -0.00268 2.00702 A11 2.09689 -0.00044 -0.00153 0.00014 -0.00144 2.09545 A12 2.08626 -0.00015 0.00040 0.00244 0.00278 2.08904 A13 2.11882 0.00068 -0.00020 0.00911 0.00876 2.12758 A14 2.06564 -0.00043 -0.00044 -0.00393 -0.00443 2.06121 A15 2.06614 -0.00034 -0.00068 -0.00319 -0.00393 2.06221 A16 2.09722 -0.00036 -0.00270 0.00206 -0.00082 2.09640 A17 2.07957 0.00035 0.00073 0.00756 0.00810 2.08768 A18 2.01249 -0.00056 -0.00139 -0.00281 -0.00441 2.00808 D1 3.13494 0.00018 0.00119 0.02211 0.02334 -3.12490 D2 -0.28303 -0.00029 -0.00540 0.02931 0.02391 -0.25912 D3 0.46179 0.00176 0.01061 0.00968 0.02037 0.48215 D4 -2.95618 0.00129 0.00403 0.01688 0.02093 -2.93525 D5 3.12488 0.00033 -0.00199 -0.00422 -0.00627 3.11861 D6 -0.48029 -0.00170 -0.00784 -0.00533 -0.01323 -0.49352 D7 0.25955 0.00078 0.00461 -0.01151 -0.00691 0.25264 D8 2.93756 -0.00125 -0.00124 -0.01262 -0.01386 2.92370 D9 -3.12661 -0.00030 0.00197 0.00519 0.00723 -3.11937 D10 -0.26091 -0.00071 -0.00467 0.01285 0.00818 -0.25273 D11 0.48011 0.00162 0.00789 0.00321 0.01117 0.49128 D12 -2.93738 0.00121 0.00126 0.01087 0.01212 -2.92526 D13 -3.13597 -0.00015 -0.00110 -0.02176 -0.02295 3.12426 D14 -0.46732 -0.00162 -0.01074 -0.00643 -0.01722 -0.48455 D15 0.28159 0.00028 0.00551 -0.02931 -0.02383 0.25776 D16 2.95024 -0.00119 -0.00413 -0.01397 -0.01810 2.93214 Item Value Threshold Converged? Maximum Force 0.001329 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.040255 0.001800 NO RMS Displacement 0.012093 0.001200 NO Predicted change in Energy=-1.408205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073169 0.276670 2.226441 2 1 0 -1.990614 0.806500 2.406760 3 1 0 -1.129996 -0.787347 2.351064 4 6 0 0.141624 0.917431 2.383488 5 6 0 1.340755 0.274017 2.141835 6 1 0 2.268365 0.804628 2.252219 7 1 0 1.407960 -0.788859 2.272020 8 1 0 0.145715 1.991198 2.446717 9 6 0 -1.153134 0.158368 0.031078 10 1 0 -2.080899 -0.372412 -0.077613 11 1 0 -1.220387 1.221063 -0.102410 12 6 0 0.045351 -0.486841 -0.206691 13 6 0 1.261801 0.151732 -0.053346 14 1 0 2.177353 -0.382427 -0.230721 15 1 0 1.323016 1.214962 -0.185620 16 1 0 0.039687 -1.561019 -0.264756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074681 0.000000 3 H 1.072797 1.812213 0.000000 4 C 1.382375 2.135249 2.127049 0.000000 5 C 2.415408 3.384042 2.697199 1.382133 0.000000 6 H 3.383084 4.261783 3.754066 2.133772 1.074334 7 H 2.700636 3.756811 2.539187 2.127782 1.072926 8 H 2.115138 2.443156 3.058905 1.075635 2.114186 9 C 2.200002 2.601021 2.505443 2.790414 3.269273 10 H 2.597208 2.751380 2.640996 3.558135 4.129350 11 H 2.517360 2.657263 3.171974 2.850782 3.534541 12 C 2.784631 3.556404 2.830875 2.947927 2.787929 13 C 3.265750 4.130259 3.519055 2.789131 2.200001 14 H 4.127705 5.073638 4.215226 3.559201 2.599968 15 H 3.527058 4.226987 4.057250 2.843330 2.510525 16 H 3.289622 4.106612 2.968037 3.628540 3.294209 6 7 8 9 10 6 H 0.000000 7 H 1.811046 0.000000 8 H 2.439553 3.058185 0.000000 9 C 4.130106 3.532458 3.298725 0.000000 10 H 5.072439 4.226859 4.112992 1.074378 0.000000 11 H 4.229550 4.072581 2.992890 1.073156 1.811148 12 C 3.557516 2.844631 3.631986 1.381736 2.133235 13 C 2.599053 2.512648 3.298423 2.416419 3.383631 14 H 2.753611 2.649692 4.114647 3.384248 4.261015 15 H 2.646718 3.172145 2.986265 2.700864 3.757400 16 H 4.110773 2.983896 4.470075 2.113440 2.438174 11 12 13 14 15 11 H 0.000000 12 C 2.128357 0.000000 13 C 2.703171 1.382404 0.000000 14 H 3.759292 2.134693 1.074720 0.000000 15 H 2.544771 2.128146 1.073173 1.812064 0.000000 16 H 3.058451 1.075761 2.114656 2.441281 3.059291 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059706 -1.214980 -0.254753 2 1 0 1.344101 -2.141509 0.209577 3 1 0 0.874712 -1.272625 -1.309906 4 6 0 1.443264 -0.010710 0.305228 5 6 0 1.079763 1.200344 -0.252900 6 1 0 1.375240 2.120153 0.217034 7 1 0 0.905655 1.266374 -1.309544 8 1 0 1.808752 -0.013827 1.316860 9 6 0 -1.080295 -1.200488 0.255338 10 1 0 -1.374204 -2.120523 -0.215237 11 1 0 -0.909405 -1.266424 1.312747 12 6 0 -1.440612 0.009762 -0.305609 13 6 0 -1.061152 1.215854 0.253313 14 1 0 -1.344035 2.140385 -0.215989 15 1 0 -0.883526 1.278214 1.309845 16 1 0 -1.801336 0.011088 -1.319086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617506 3.6603722 2.3290737 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 227.6622593375 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) = -231.615168461 A.U. after 11 cycles Convg = 0.8429D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000390629 -0.000196757 -0.011067111 2 1 0.000352703 -0.000119562 -0.000228834 3 1 -0.000368419 0.000022441 0.000475082 4 6 -0.000395356 -0.000898183 -0.000838767 5 6 -0.000904264 -0.000573893 -0.011021324 6 1 -0.000083919 0.000016643 -0.000062566 7 1 0.000169448 0.000009012 -0.000101162 8 1 -0.000107523 0.000197104 0.000143247 9 6 0.000822903 0.000689709 0.011014459 10 1 0.000111426 -0.000004551 0.000041103 11 1 -0.000046459 -0.000137892 0.000269368 12 6 0.000497210 0.000753468 0.000292920 13 6 -0.000365501 0.000494160 0.011185186 14 1 -0.000361064 0.000125725 0.000218966 15 1 0.000191639 -0.000228781 -0.000190915 16 1 0.000096545 -0.000148642 -0.000129652 ------------------------------------------------------------------- Cartesian Forces: Max 0.011185186 RMS 0.003217671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003138622 RMS 0.001018760 Search for a local minimum. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.14D+00 RLast= 1.03D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01413 0.01954 0.02115 0.02256 0.02275 Eigenvalues --- 0.02301 0.02402 0.02434 0.02525 0.02588 Eigenvalues --- 0.02658 0.02729 0.02781 0.03299 0.09707 Eigenvalues --- 0.10720 0.13832 0.14511 0.15048 0.15114 Eigenvalues --- 0.15289 0.15316 0.15655 0.15679 0.16021 Eigenvalues --- 0.17332 0.33411 0.33474 0.33598 0.33986 Eigenvalues --- 0.34086 0.34399 0.36217 0.36400 0.36549 Eigenvalues --- 0.36733 0.43492 0.45502 0.46858 0.54975 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.93866102D-05. Quartic linear search produced a step of 0.19857. Iteration 1 RMS(Cart)= 0.00368881 RMS(Int)= 0.00001244 Iteration 2 RMS(Cart)= 0.00001042 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 Iteration 1 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03085 0.00028 0.00011 -0.00111 -0.00100 2.02985 R2 2.02729 0.00066 0.00063 -0.00065 -0.00001 2.02728 R3 2.61231 0.00031 0.00016 -0.00197 -0.00179 2.61052 R4 4.15740 -0.00312 0.00000 0.00000 0.00000 4.15740 R5 4.90801 -0.00105 -0.00082 0.00018 -0.00063 4.90739 R6 4.75712 -0.00145 -0.00066 -0.00472 -0.00539 4.75173 R7 5.26219 -0.00154 0.00301 -0.00127 0.00174 5.26393 R8 4.91522 -0.00123 -0.00332 -0.00282 -0.00615 4.90907 R9 4.73460 -0.00125 0.00337 0.00672 0.01008 4.74469 R10 5.34958 -0.00004 0.01021 0.00861 0.01881 5.36838 R11 2.61185 0.00076 -0.00022 -0.00051 -0.00072 2.61113 R12 2.03266 0.00020 0.00002 0.00065 0.00067 2.03332 R13 5.27312 -0.00169 -0.00075 -0.00391 -0.00468 5.26844 R14 5.38720 -0.00046 0.00106 -0.00674 -0.00568 5.38152 R15 5.57078 -0.00081 0.00026 -0.00580 -0.00555 5.56523 R16 5.27069 -0.00168 0.00209 -0.00558 -0.00350 5.26720 R17 5.37312 -0.00029 0.00661 -0.00030 0.00631 5.37943 R18 2.03020 0.00051 0.00011 -0.00020 -0.00010 2.03010 R19 2.02754 0.00074 0.00036 -0.00024 0.00012 2.02766 R20 5.26842 -0.00164 0.00042 -0.00222 -0.00181 5.26661 R21 4.15740 -0.00314 0.00000 0.00000 0.00000 4.15740 R22 4.91323 -0.00126 -0.00270 -0.00252 -0.00522 4.90801 R23 4.74421 -0.00129 0.00078 0.00545 0.00623 4.75043 R24 4.91150 -0.00106 -0.00091 -0.00208 -0.00299 4.90851 R25 5.37557 -0.00033 0.00451 -0.00200 0.00251 5.37808 R26 4.74822 -0.00138 0.00119 -0.00006 0.00113 4.74935 R27 2.03028 0.00048 0.00008 -0.00034 -0.00026 2.03002 R28 2.02797 0.00066 0.00033 -0.00051 -0.00017 2.02780 R29 2.61110 0.00080 -0.00009 -0.00055 -0.00064 2.61046 R30 2.61237 0.00034 0.00031 -0.00205 -0.00173 2.61064 R31 2.03289 0.00015 -0.00002 0.00051 0.00049 2.03338 R32 2.03093 0.00029 0.00009 -0.00114 -0.00105 2.02987 R33 2.02800 0.00050 0.00066 -0.00121 -0.00055 2.02746 A1 2.00895 -0.00008 -0.00100 -0.00059 -0.00159 2.00736 A2 2.09742 -0.00076 -0.00036 -0.00157 -0.00194 2.09548 A3 2.08642 -0.00002 0.00171 0.00167 0.00338 2.08980 A4 2.12560 -0.00017 0.00206 0.00068 0.00274 2.12834 A5 2.06319 -0.00008 -0.00095 -0.00090 -0.00185 2.06134 A6 2.06200 0.00012 -0.00104 0.00066 -0.00038 2.06162 A7 2.09581 -0.00066 -0.00039 -0.00059 -0.00098 2.09482 A8 2.08782 -0.00008 0.00056 0.00229 0.00285 2.09066 A9 2.00724 -0.00006 -0.00067 0.00005 -0.00063 2.00662 A10 2.00702 -0.00002 -0.00053 0.00022 -0.00032 2.00670 A11 2.09545 -0.00063 -0.00029 -0.00041 -0.00069 2.09475 A12 2.08904 -0.00016 0.00055 0.00144 0.00198 2.09102 A13 2.12758 -0.00027 0.00174 -0.00013 0.00160 2.12918 A14 2.06121 0.00016 -0.00088 0.00091 0.00003 2.06124 A15 2.06221 -0.00002 -0.00078 -0.00051 -0.00129 2.06092 A16 2.09640 -0.00074 -0.00016 -0.00136 -0.00153 2.09487 A17 2.08768 -0.00011 0.00161 0.00092 0.00253 2.09021 A18 2.00808 -0.00004 -0.00088 -0.00031 -0.00118 2.00690 D1 -3.12490 -0.00043 0.00464 0.00022 0.00485 -3.12005 D2 -0.25912 -0.00096 0.00475 0.00214 0.00688 -0.25224 D3 0.48215 0.00169 0.00404 0.00154 0.00560 0.48776 D4 -2.93525 0.00116 0.00416 0.00346 0.00763 -2.92762 D5 3.11861 0.00039 -0.00125 0.00038 -0.00087 3.11774 D6 -0.49352 -0.00153 -0.00263 0.00460 0.00196 -0.49156 D7 0.25264 0.00095 -0.00137 -0.00130 -0.00267 0.24998 D8 2.92370 -0.00097 -0.00275 0.00291 0.00016 2.92385 D9 -3.11937 -0.00042 0.00144 -0.00028 0.00117 -3.11820 D10 -0.25273 -0.00097 0.00163 0.00073 0.00236 -0.25037 D11 0.49128 0.00154 0.00222 -0.00333 -0.00110 0.49018 D12 -2.92526 0.00099 0.00241 -0.00232 0.00010 -2.92517 D13 3.12426 0.00047 -0.00456 -0.00009 -0.00466 3.11960 D14 -0.48455 -0.00169 -0.00342 -0.00197 -0.00540 -0.48995 D15 0.25776 0.00099 -0.00473 -0.00132 -0.00605 0.25172 D16 2.93214 -0.00117 -0.00359 -0.00320 -0.00679 2.92535 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.012962 0.001800 NO RMS Displacement 0.003689 0.001200 NO Predicted change in Energy=-1.451166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073803 0.276210 2.227110 2 1 0 -1.988886 0.810459 2.403182 3 1 0 -1.136740 -0.786714 2.357923 4 6 0 0.141240 0.914927 2.382192 5 6 0 1.340775 0.272604 2.141828 6 1 0 2.267182 0.805456 2.251018 7 1 0 1.411572 -0.790208 2.271152 8 1 0 0.144852 1.989054 2.445351 9 6 0 -1.152939 0.158001 0.031711 10 1 0 -2.079340 -0.374884 -0.076961 11 1 0 -1.223633 1.220798 -0.098411 12 6 0 0.046242 -0.484775 -0.207166 13 6 0 1.261948 0.153165 -0.053514 14 1 0 2.176193 -0.382940 -0.228369 15 1 0 1.326670 1.215567 -0.188392 16 1 0 0.042092 -1.559055 -0.268187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074151 0.000000 3 H 1.072792 1.810846 0.000000 4 C 1.381426 2.132790 2.128240 0.000000 5 C 2.416086 3.382934 2.703134 1.381752 0.000000 6 H 3.382729 4.258791 3.759404 2.132796 1.074283 7 H 2.704862 3.760676 2.549791 2.129216 1.072990 8 H 2.113429 2.437972 3.058596 1.075988 2.113897 9 C 2.200003 2.597765 2.510780 2.787938 3.268690 10 H 2.596877 2.750332 2.643248 3.555563 4.127887 11 H 2.514506 2.648010 3.173521 2.847776 3.534675 12 C 2.785552 3.554335 2.840827 2.944990 2.786972 13 C 3.266821 4.127386 3.528755 2.787281 2.200001 14 H 4.126297 5.069235 4.222258 3.555351 2.597208 15 H 3.532606 4.227680 4.069550 2.846670 2.513822 16 H 3.292404 4.108002 2.980371 3.626972 3.293892 6 7 8 9 10 6 H 0.000000 7 H 1.810696 0.000000 8 H 2.437818 3.059285 0.000000 9 C 4.128166 3.534249 3.295858 0.000000 10 H 5.070005 4.227600 4.110632 1.074242 0.000000 11 H 4.228252 4.074712 2.988929 1.073064 1.810772 12 C 3.555270 2.845958 3.628416 1.381398 2.132400 13 C 2.597470 2.513248 3.295864 2.416395 3.382838 14 H 2.750986 2.645395 4.111141 3.382806 4.258234 15 H 2.646408 3.174854 2.988574 2.704690 3.760699 16 H 4.109542 2.985774 4.467989 2.113367 2.437069 11 12 13 14 15 11 H 0.000000 12 C 2.129176 0.000000 13 C 2.705544 1.381491 0.000000 14 H 3.761341 2.132489 1.074164 0.000000 15 H 2.551895 2.128617 1.072883 1.810667 0.000000 16 H 3.059161 1.076019 2.113251 2.437051 3.058600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065924 -1.211015 -0.253937 2 1 0 1.351186 -2.133691 0.216272 3 1 0 0.888318 -1.276000 -1.309927 4 6 0 1.441112 -0.004638 0.304838 5 6 0 1.074415 1.205056 -0.253205 6 1 0 1.364772 2.125078 0.219382 7 1 0 0.900467 1.273763 -1.309769 8 1 0 1.805555 -0.006449 1.317225 9 6 0 -1.074637 -1.205064 0.253976 10 1 0 -1.364504 -2.125100 -0.218788 11 1 0 -0.901453 -1.273637 1.310750 12 6 0 -1.440049 0.004221 -0.304918 13 6 0 -1.066427 1.211317 0.253511 14 1 0 -1.351078 2.133113 -0.218817 15 1 0 -0.892795 1.278243 1.310133 16 1 0 -1.802506 0.005412 -1.318052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5608034 3.6633015 2.3296421 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 227.7003936960 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) = -231.615183903 A.U. after 10 cycles Convg = 0.8981D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184598 -0.000540366 -0.011183175 2 1 -0.000047393 0.000052120 0.000000914 3 1 -0.000058424 -0.000067808 0.000091985 4 6 0.000052953 -0.000245392 -0.000185757 5 6 -0.000597352 -0.000427586 -0.011282213 6 1 -0.000019597 0.000013053 0.000033991 7 1 -0.000076809 0.000050775 -0.000081335 8 1 0.000034065 -0.000015775 -0.000028769 9 6 0.000533554 0.000597986 0.011180494 10 1 -0.000011439 -0.000020423 -0.000026749 11 1 0.000096403 -0.000094323 0.000117106 12 6 0.000019688 0.000107895 -0.000010461 13 6 0.000243551 0.000576896 0.011271328 14 1 0.000053556 -0.000050088 -0.000014414 15 1 -0.000009761 0.000047481 0.000086582 16 1 -0.000028398 0.000015556 0.000030473 ------------------------------------------------------------------- Cartesian Forces: Max 0.011282213 RMS 0.003248393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003302049 RMS 0.001048452 Search for a local minimum. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Trust test= 1.06D+00 RLast= 3.36D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01407 0.01874 0.02041 0.02245 0.02262 Eigenvalues --- 0.02291 0.02405 0.02508 0.02524 0.02583 Eigenvalues --- 0.02694 0.02728 0.02779 0.03329 0.09623 Eigenvalues --- 0.10747 0.13803 0.14511 0.15067 0.15133 Eigenvalues --- 0.15291 0.15419 0.15660 0.15763 0.16024 Eigenvalues --- 0.17371 0.33489 0.33530 0.33606 0.33979 Eigenvalues --- 0.34034 0.34797 0.36227 0.36415 0.36548 Eigenvalues --- 0.36763 0.43492 0.45452 0.47231 0.53133 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.67612784D-06. Quartic linear search produced a step of 0.08010. Iteration 1 RMS(Cart)= 0.00080363 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02985 0.00068 -0.00008 0.00022 0.00014 2.02999 R2 2.02728 0.00079 0.00000 0.00017 0.00017 2.02745 R3 2.61052 0.00105 -0.00014 -0.00020 -0.00034 2.61017 R4 4.15740 -0.00328 0.00000 0.00000 0.00000 4.15740 R5 4.90739 -0.00112 -0.00005 0.00056 0.00050 4.90789 R6 4.75173 -0.00136 -0.00043 -0.00169 -0.00213 4.74960 R7 5.26393 -0.00147 0.00014 0.00084 0.00098 5.26491 R8 4.90907 -0.00111 -0.00049 -0.00022 -0.00071 4.90835 R9 4.74469 -0.00130 0.00081 0.00119 0.00200 4.74669 R10 5.36838 -0.00031 0.00151 0.00230 0.00381 5.37219 R11 2.61113 0.00088 -0.00006 -0.00066 -0.00071 2.61042 R12 2.03332 -0.00002 0.00005 -0.00007 -0.00001 2.03331 R13 5.26844 -0.00150 -0.00037 -0.00159 -0.00197 5.26647 R14 5.38152 -0.00046 -0.00046 -0.00390 -0.00436 5.37716 R15 5.56523 -0.00058 -0.00044 -0.00050 -0.00094 5.56428 R16 5.26720 -0.00152 -0.00028 0.00003 -0.00026 5.26694 R17 5.37943 -0.00041 0.00051 -0.00182 -0.00132 5.37811 R18 2.03010 0.00061 -0.00001 -0.00003 -0.00004 2.03006 R19 2.02766 0.00071 0.00001 -0.00013 -0.00012 2.02754 R20 5.26661 -0.00148 -0.00014 -0.00040 -0.00055 5.26607 R21 4.15740 -0.00330 0.00000 0.00000 0.00000 4.15740 R22 4.90801 -0.00110 -0.00042 0.00062 0.00021 4.90822 R23 4.75043 -0.00137 0.00050 -0.00215 -0.00165 4.74878 R24 4.90851 -0.00113 -0.00024 0.00068 0.00044 4.90895 R25 5.37808 -0.00042 0.00020 -0.00171 -0.00151 5.37657 R26 4.74935 -0.00137 0.00009 -0.00119 -0.00110 4.74825 R27 2.03002 0.00063 -0.00002 0.00006 0.00004 2.03006 R28 2.02780 0.00066 -0.00001 -0.00022 -0.00023 2.02756 R29 2.61046 0.00101 -0.00005 -0.00036 -0.00041 2.61005 R30 2.61064 0.00111 -0.00014 -0.00008 -0.00022 2.61042 R31 2.03338 -0.00002 0.00004 -0.00006 -0.00003 2.03336 R32 2.02987 0.00068 -0.00008 0.00021 0.00012 2.03000 R33 2.02746 0.00080 -0.00004 0.00022 0.00017 2.02763 A1 2.00736 0.00002 -0.00013 -0.00002 -0.00015 2.00721 A2 2.09548 -0.00057 -0.00016 -0.00018 -0.00033 2.09515 A3 2.08980 -0.00031 0.00027 0.00036 0.00063 2.09043 A4 2.12834 -0.00025 0.00022 0.00030 0.00052 2.12886 A5 2.06134 0.00010 -0.00015 0.00013 -0.00002 2.06132 A6 2.06162 0.00002 -0.00003 -0.00045 -0.00049 2.06114 A7 2.09482 -0.00055 -0.00008 0.00005 -0.00003 2.09480 A8 2.09066 -0.00041 0.00023 -0.00040 -0.00018 2.09049 A9 2.00662 0.00007 -0.00005 0.00035 0.00030 2.00691 A10 2.00670 0.00006 -0.00003 0.00030 0.00028 2.00697 A11 2.09475 -0.00053 -0.00006 0.00017 0.00011 2.09486 A12 2.09102 -0.00041 0.00016 -0.00046 -0.00030 2.09072 A13 2.12918 -0.00031 0.00013 -0.00006 0.00006 2.12924 A14 2.06124 0.00006 0.00000 -0.00021 -0.00021 2.06103 A15 2.06092 0.00012 -0.00010 0.00026 0.00016 2.06107 A16 2.09487 -0.00055 -0.00012 0.00011 -0.00002 2.09485 A17 2.09021 -0.00034 0.00020 0.00022 0.00042 2.09063 A18 2.00690 0.00003 -0.00009 0.00018 0.00009 2.00698 D1 -3.12005 -0.00050 0.00039 0.00053 0.00092 -3.11914 D2 -0.25224 -0.00104 0.00055 0.00038 0.00093 -0.25131 D3 0.48776 0.00158 0.00045 0.00015 0.00060 0.48836 D4 -2.92762 0.00104 0.00061 0.00000 0.00062 -2.92700 D5 3.11774 0.00057 -0.00007 0.00111 0.00105 3.11879 D6 -0.49156 -0.00157 0.00016 0.00119 0.00135 -0.49022 D7 0.24998 0.00110 -0.00021 0.00118 0.00096 0.25094 D8 2.92385 -0.00104 0.00001 0.00125 0.00126 2.92511 D9 -3.11820 -0.00055 0.00009 -0.00081 -0.00071 -3.11892 D10 -0.25037 -0.00108 0.00019 -0.00081 -0.00063 -0.25099 D11 0.49018 0.00156 -0.00009 -0.00090 -0.00098 0.48920 D12 -2.92517 0.00103 0.00001 -0.00091 -0.00090 -2.92606 D13 3.11960 0.00051 -0.00037 -0.00033 -0.00070 3.11890 D14 -0.48995 -0.00156 -0.00043 0.00093 0.00050 -0.48945 D15 0.25172 0.00105 -0.00048 -0.00025 -0.00074 0.25098 D16 2.92535 -0.00102 -0.00054 0.00101 0.00046 2.92581 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.003055 0.001800 NO RMS Displacement 0.000804 0.001200 YES Predicted change in Energy=-1.016661D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073916 0.275917 2.227515 2 1 0 -1.988799 0.810891 2.402874 3 1 0 -1.137628 -0.786912 2.359465 4 6 0 0.141060 0.914588 2.381687 5 6 0 1.340498 0.272826 2.141508 6 1 0 2.266702 0.805910 2.251082 7 1 0 1.411287 -0.789986 2.270332 8 1 0 0.144733 1.988747 2.444159 9 6 0 -1.152563 0.157788 0.032096 10 1 0 -2.079061 -0.374856 -0.077118 11 1 0 -1.222815 1.220639 -0.096794 12 6 0 0.046408 -0.484705 -0.207338 13 6 0 1.262050 0.153141 -0.053833 14 1 0 2.176310 -0.383112 -0.228560 15 1 0 1.327073 1.215734 -0.187795 16 1 0 0.042090 -1.558944 -0.268815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074225 0.000000 3 H 1.072882 1.810898 0.000000 4 C 1.381244 2.132487 2.128530 0.000000 5 C 2.415947 3.382609 2.704008 1.381375 0.000000 6 H 3.382480 4.258210 3.760092 2.132422 1.074262 7 H 2.704480 3.760447 2.550474 2.128720 1.072929 8 H 2.113250 2.437419 3.058743 1.075981 2.113252 9 C 2.200001 2.597387 2.511838 2.786895 3.267753 10 H 2.597144 2.750364 2.644433 3.554902 4.127370 11 H 2.513381 2.646312 3.173441 2.845469 3.532551 12 C 2.786069 3.554412 2.842842 2.944492 2.786683 13 C 3.267470 4.127476 3.530745 2.787145 2.200000 14 H 4.126814 5.069341 4.224111 3.555230 2.597317 15 H 3.532949 4.227348 4.071103 2.845972 2.512948 16 H 3.293000 4.108351 2.982553 3.626750 3.294071 6 7 8 9 10 6 H 0.000000 7 H 1.810798 0.000000 8 H 2.437034 3.058714 0.000000 9 C 4.127389 3.532888 3.294456 0.000000 10 H 5.069554 4.226746 4.109589 1.074260 0.000000 11 H 4.226257 4.072393 2.986071 1.072940 1.810842 12 C 3.555169 2.845160 3.627406 1.381180 2.132286 13 C 2.597704 2.512668 3.295119 2.416146 3.382654 14 H 2.751467 2.644856 4.110529 3.382590 4.258073 15 H 2.645559 3.173703 2.987082 2.704847 3.760847 16 H 4.109905 2.985508 4.467312 2.113034 2.436821 11 12 13 14 15 11 H 0.000000 12 C 2.128696 0.000000 13 C 2.704801 1.381375 0.000000 14 H 3.760775 2.132429 1.074229 0.000000 15 H 2.551515 2.128844 1.072976 1.810849 0.000000 16 H 3.058702 1.076006 2.113234 2.437026 3.058853 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069219 -1.208645 -0.253954 2 1 0 1.356238 -2.130273 0.217406 3 1 0 0.892858 -1.275167 -1.310148 4 6 0 1.440605 -0.001245 0.304699 5 6 0 1.071320 1.207301 -0.253192 6 1 0 1.359881 2.127935 0.219255 7 1 0 0.896725 1.275304 -1.309633 8 1 0 1.804405 -0.001808 1.317311 9 6 0 -1.071328 -1.207234 0.254041 10 1 0 -1.359429 -2.128175 -0.218082 11 1 0 -0.896766 -1.274697 1.310534 12 6 0 -1.440122 0.000820 -0.304757 13 6 0 -1.069585 1.208912 0.253287 14 1 0 -1.356382 2.129897 -0.219474 15 1 0 -0.895173 1.276818 1.309812 16 1 0 -1.803014 0.000703 -1.317722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5615513 3.6639222 2.3299891 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 227.7194836148 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) = -231.615185082 A.U. after 10 cycles Convg = 0.6216D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406933 -0.000599049 -0.011253199 2 1 -0.000013768 0.000009457 0.000017200 3 1 -0.000003594 -0.000007915 0.000041522 4 6 0.000017643 0.000000964 -0.000057856 5 6 -0.000385782 -0.000625496 -0.011261627 6 1 0.000003850 -0.000001624 -0.000001021 7 1 -0.000025383 0.000008401 -0.000030916 8 1 -0.000013284 0.000006388 -0.000008537 9 6 0.000343588 0.000642460 0.011224766 10 1 -0.000001315 0.000001427 -0.000011232 11 1 0.000035597 -0.000014323 0.000046835 12 6 0.000088923 -0.000034699 -0.000041577 13 6 0.000371867 0.000662509 0.011317964 14 1 0.000015802 -0.000009627 -0.000019053 15 1 -0.000035773 -0.000042152 0.000026172 16 1 0.000008562 0.000003280 0.000010559 ------------------------------------------------------------------- Cartesian Forces: Max 0.011317964 RMS 0.003258803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003334436 RMS 0.001059567 Search for a local minimum. Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 1.16D+00 RLast= 8.47D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01216 0.01555 0.02016 0.02220 0.02277 Eigenvalues --- 0.02295 0.02410 0.02452 0.02552 0.02575 Eigenvalues --- 0.02678 0.02747 0.02834 0.03391 0.10183 Eigenvalues --- 0.10707 0.13779 0.14512 0.15069 0.15179 Eigenvalues --- 0.15292 0.15359 0.15660 0.15934 0.16039 Eigenvalues --- 0.17417 0.33486 0.33519 0.33618 0.33936 Eigenvalues --- 0.34103 0.35145 0.36187 0.36286 0.36551 Eigenvalues --- 0.36900 0.43373 0.45402 0.48358 0.55892 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.10112432D-07. Quartic linear search produced a step of 0.27439. Iteration 1 RMS(Cart)= 0.00063584 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00065 0.00004 0.00002 0.00006 2.03005 R2 2.02745 0.00074 0.00005 -0.00001 0.00004 2.02749 R3 2.61017 0.00118 -0.00009 0.00003 -0.00007 2.61011 R4 4.15740 -0.00332 0.00000 0.00000 0.00000 4.15740 R5 4.90789 -0.00114 0.00014 0.00055 0.00068 4.90858 R6 4.74960 -0.00135 -0.00058 -0.00127 -0.00185 4.74775 R7 5.26491 -0.00144 0.00027 0.00052 0.00079 5.26570 R8 4.90835 -0.00114 -0.00020 0.00035 0.00015 4.90850 R9 4.74669 -0.00132 0.00055 0.00047 0.00102 4.74770 R10 5.37219 -0.00033 0.00105 0.00129 0.00234 5.37453 R11 2.61042 0.00119 -0.00020 0.00008 -0.00012 2.61030 R12 2.03331 0.00001 0.00000 0.00003 0.00002 2.03333 R13 5.26647 -0.00146 -0.00054 -0.00005 -0.00060 5.26587 R14 5.37716 -0.00039 -0.00120 -0.00118 -0.00238 5.37478 R15 5.56428 -0.00056 -0.00026 0.00001 -0.00025 5.56403 R16 5.26694 -0.00148 -0.00007 -0.00068 -0.00075 5.26619 R17 5.37811 -0.00040 -0.00036 -0.00138 -0.00174 5.37637 R18 2.03006 0.00064 -0.00001 0.00002 0.00001 2.03007 R19 2.02754 0.00073 -0.00003 -0.00002 -0.00005 2.02749 R20 5.26607 -0.00146 -0.00015 -0.00007 -0.00022 5.26585 R21 4.15740 -0.00333 0.00000 0.00000 0.00000 4.15739 R22 4.90822 -0.00115 0.00006 0.00028 0.00034 4.90856 R23 4.74878 -0.00133 -0.00045 0.00027 -0.00018 4.74860 R24 4.90895 -0.00116 0.00012 -0.00029 -0.00017 4.90878 R25 5.37657 -0.00038 -0.00041 -0.00083 -0.00124 5.37533 R26 4.74825 -0.00134 -0.00030 0.00005 -0.00025 4.74800 R27 2.03006 0.00063 0.00001 -0.00002 -0.00001 2.03005 R28 2.02756 0.00073 -0.00006 0.00001 -0.00005 2.02751 R29 2.61005 0.00123 -0.00011 0.00015 0.00004 2.61009 R30 2.61042 0.00116 -0.00006 -0.00009 -0.00015 2.61027 R31 2.03336 0.00000 -0.00001 -0.00001 -0.00001 2.03334 R32 2.03000 0.00065 0.00003 0.00003 0.00006 2.03006 R33 2.02763 0.00070 0.00005 -0.00016 -0.00011 2.02752 A1 2.00721 0.00003 -0.00004 -0.00002 -0.00006 2.00715 A2 2.09515 -0.00054 -0.00009 0.00000 -0.00010 2.09505 A3 2.09043 -0.00037 0.00017 -0.00017 0.00001 2.09044 A4 2.12886 -0.00029 0.00014 -0.00007 0.00007 2.12894 A5 2.06132 0.00007 0.00000 -0.00007 -0.00007 2.06125 A6 2.06114 0.00010 -0.00013 0.00018 0.00004 2.06118 A7 2.09480 -0.00053 -0.00001 0.00017 0.00016 2.09496 A8 2.09049 -0.00038 -0.00005 -0.00003 -0.00008 2.09041 A9 2.00691 0.00003 0.00008 0.00009 0.00017 2.00709 A10 2.00697 0.00004 0.00008 0.00010 0.00017 2.00715 A11 2.09486 -0.00053 0.00003 0.00013 0.00016 2.09503 A12 2.09072 -0.00039 -0.00008 -0.00016 -0.00025 2.09047 A13 2.12924 -0.00031 0.00002 -0.00024 -0.00022 2.12902 A14 2.06103 0.00010 -0.00006 0.00022 0.00016 2.06119 A15 2.06107 0.00009 0.00004 0.00004 0.00009 2.06116 A16 2.09485 -0.00054 0.00000 0.00006 0.00005 2.09491 A17 2.09063 -0.00039 0.00012 -0.00027 -0.00016 2.09047 A18 2.00698 0.00004 0.00002 0.00006 0.00008 2.00706 D1 -3.11914 -0.00057 0.00025 -0.00030 -0.00005 -3.11919 D2 -0.25131 -0.00107 0.00025 -0.00012 0.00014 -0.25117 D3 0.48836 0.00155 0.00017 0.00016 0.00033 0.48869 D4 -2.92700 0.00106 0.00017 0.00035 0.00052 -2.92648 D5 3.11879 0.00057 0.00029 0.00021 0.00050 3.11929 D6 -0.49022 -0.00154 0.00037 0.00079 0.00116 -0.48906 D7 0.25094 0.00107 0.00026 0.00006 0.00033 0.25126 D8 2.92511 -0.00104 0.00035 0.00064 0.00099 2.92610 D9 -3.11892 -0.00058 -0.00020 -0.00025 -0.00045 -3.11937 D10 -0.25099 -0.00107 -0.00017 -0.00014 -0.00031 -0.25130 D11 0.48920 0.00153 -0.00027 -0.00044 -0.00071 0.48849 D12 -2.92606 0.00104 -0.00025 -0.00033 -0.00057 -2.92663 D13 3.11890 0.00059 -0.00019 0.00045 0.00026 3.11916 D14 -0.48945 -0.00155 0.00014 0.00009 0.00022 -0.48923 D15 0.25098 0.00108 -0.00020 0.00031 0.00011 0.25109 D16 2.92581 -0.00106 0.00013 -0.00005 0.00008 2.92589 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001945 0.001800 NO RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-2.502647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074012 0.276157 2.227613 2 1 0 -1.988733 0.811541 2.402764 3 1 0 -1.138040 -0.786559 2.360495 4 6 0 0.141091 0.914613 2.381357 5 6 0 1.340362 0.272536 2.141548 6 1 0 2.266769 0.805261 2.251193 7 1 0 1.410608 -0.790333 2.269985 8 1 0 0.144927 1.988811 2.443366 9 6 0 -1.152421 0.157363 0.032224 10 1 0 -2.078927 -0.375179 -0.077370 11 1 0 -1.222456 1.220293 -0.095904 12 6 0 0.046673 -0.484864 -0.207426 13 6 0 1.261989 0.153410 -0.053825 14 1 0 2.176517 -0.382342 -0.228889 15 1 0 1.326371 1.216031 -0.187410 16 1 0 0.042709 -1.559077 -0.269255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074256 0.000000 3 H 1.072903 1.810908 0.000000 4 C 1.381209 2.132424 2.128519 0.000000 5 C 2.415911 3.382548 2.704088 1.381312 0.000000 6 H 3.382503 4.258205 3.760128 2.132466 1.074266 7 H 2.704170 3.760206 2.550257 2.128596 1.072904 8 H 2.113184 2.437236 3.058684 1.075993 2.113234 9 C 2.199999 2.597466 2.512377 2.786580 3.267488 10 H 2.597507 2.750909 2.645314 3.554910 4.127307 11 H 2.512401 2.645298 3.173086 2.844209 3.531638 12 C 2.786487 3.554805 2.844078 2.944359 2.786568 13 C 3.267557 4.127367 3.531659 2.786747 2.199998 14 H 4.127223 5.069543 4.225469 3.555059 2.597497 15 H 3.532357 4.226409 4.071302 2.845050 2.512852 16 H 3.293858 4.109290 2.984381 3.626922 3.294037 6 7 8 9 10 6 H 0.000000 7 H 1.810880 0.000000 8 H 2.437198 3.058701 0.000000 9 C 4.127282 3.531971 3.294073 0.000000 10 H 5.069588 4.226024 4.109511 1.074255 0.000000 11 H 4.225613 4.071004 2.984668 1.072913 1.810916 12 C 3.555005 2.844503 3.627040 1.381200 2.132398 13 C 2.597614 2.512534 3.294311 2.415946 3.382555 14 H 2.751246 2.645268 4.109826 3.382498 4.258147 15 H 2.645727 3.173545 2.985629 2.704334 3.760334 16 H 4.109647 2.984938 4.467244 2.113147 2.437165 11 12 13 14 15 11 H 0.000000 12 C 2.128541 0.000000 13 C 2.704159 1.381297 0.000000 14 H 3.760205 2.132418 1.074262 0.000000 15 H 2.550472 2.128631 1.072918 1.810875 0.000000 16 H 3.058691 1.075998 2.113212 2.437104 3.058711 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070478 -1.207810 -0.253719 2 1 0 1.358272 -2.128989 0.218117 3 1 0 0.895037 -1.274886 -1.310054 4 6 0 1.440338 0.000092 0.304775 5 6 0 1.070197 1.208101 -0.253556 6 1 0 1.357926 2.129216 0.218469 7 1 0 0.895082 1.275371 -1.309932 8 1 0 1.803761 0.000080 1.317536 9 6 0 -1.070196 -1.208064 0.253734 10 1 0 -1.357827 -2.129280 -0.218129 11 1 0 -0.894760 -1.275134 1.310079 12 6 0 -1.440233 -0.000238 -0.304784 13 6 0 -1.070554 1.207882 0.253574 14 1 0 -1.358375 2.128867 -0.218639 15 1 0 -0.895802 1.275337 1.310014 16 1 0 -1.803492 -0.000361 -1.317609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619052 3.6640774 2.3301700 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 227.7258899390 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) = -231.615185361 A.U. after 10 cycles Convg = 0.2955D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000452424 -0.000641824 -0.011249883 2 1 0.000001613 -0.000002911 0.000003877 3 1 0.000000664 0.000000482 0.000010473 4 6 0.000035003 0.000046796 0.000010262 5 6 -0.000374662 -0.000615038 -0.011292374 6 1 -0.000005651 -0.000005683 -0.000001535 7 1 -0.000005655 -0.000003784 0.000000009 8 1 -0.000002247 -0.000000105 -0.000002911 9 6 0.000353325 0.000652673 0.011255719 10 1 -0.000000336 0.000003206 0.000002023 11 1 0.000003008 -0.000007064 -0.000012936 12 6 0.000022742 -0.000056937 -0.000035265 13 6 0.000438945 0.000626769 0.011294056 14 1 -0.000001587 0.000005291 -0.000003537 15 1 -0.000012310 -0.000003831 0.000018456 16 1 -0.000000428 0.000001961 0.000003566 ------------------------------------------------------------------- Cartesian Forces: Max 0.011294056 RMS 0.003261536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003340607 RMS 0.001061651 Search for a local minimum. Step number 10 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 Trust test= 1.12D+00 RLast= 5.22D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01058 0.01498 0.02012 0.02228 0.02283 Eigenvalues --- 0.02314 0.02412 0.02425 0.02566 0.02611 Eigenvalues --- 0.02661 0.02738 0.02842 0.03436 0.09689 Eigenvalues --- 0.10530 0.13767 0.14512 0.15070 0.15177 Eigenvalues --- 0.15291 0.15392 0.15661 0.15967 0.16057 Eigenvalues --- 0.17561 0.33470 0.33510 0.33620 0.33913 Eigenvalues --- 0.34230 0.35261 0.36212 0.36275 0.36553 Eigenvalues --- 0.36966 0.43207 0.45405 0.48746 0.58547 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.06464782D-08. Quartic linear search produced a step of 0.26469. Iteration 1 RMS(Cart)= 0.00023129 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 0.00063 0.00002 -0.00001 0.00000 2.03005 R2 2.02749 0.00073 0.00001 -0.00001 0.00000 2.02749 R3 2.61011 0.00123 -0.00002 0.00011 0.00009 2.61020 R4 4.15740 -0.00333 0.00000 0.00000 0.00000 4.15739 R5 4.90858 -0.00116 0.00018 -0.00010 0.00008 4.90865 R6 4.74775 -0.00132 -0.00049 0.00033 -0.00016 4.74759 R7 5.26570 -0.00145 0.00021 0.00012 0.00033 5.26603 R8 4.90850 -0.00116 0.00004 0.00000 0.00004 4.90854 R9 4.74770 -0.00133 0.00027 0.00036 0.00063 4.74833 R10 5.37453 -0.00035 0.00062 0.00029 0.00091 5.37543 R11 2.61030 0.00120 -0.00003 0.00002 -0.00001 2.61029 R12 2.03333 0.00000 0.00001 0.00000 0.00000 2.03333 R13 5.26587 -0.00145 -0.00016 -0.00011 -0.00027 5.26561 R14 5.37478 -0.00035 -0.00063 0.00000 -0.00063 5.37415 R15 5.56403 -0.00056 -0.00007 0.00014 0.00008 5.56411 R16 5.26619 -0.00146 -0.00020 0.00002 -0.00018 5.26600 R17 5.37637 -0.00037 -0.00046 -0.00053 -0.00099 5.37537 R18 2.03007 0.00063 0.00000 -0.00003 -0.00002 2.03004 R19 2.02749 0.00074 -0.00001 0.00001 0.00000 2.02749 R20 5.26585 -0.00146 -0.00006 0.00009 0.00004 5.26589 R21 4.15739 -0.00334 0.00000 0.00000 0.00000 4.15739 R22 4.90856 -0.00116 0.00009 0.00012 0.00021 4.90877 R23 4.74860 -0.00134 -0.00005 -0.00041 -0.00046 4.74815 R24 4.90878 -0.00116 -0.00004 -0.00003 -0.00008 4.90870 R25 5.37533 -0.00036 -0.00033 -0.00002 -0.00035 5.37498 R26 4.74800 -0.00134 -0.00007 -0.00001 -0.00008 4.74793 R27 2.03005 0.00063 0.00000 0.00000 0.00000 2.03005 R28 2.02751 0.00072 -0.00001 -0.00003 -0.00005 2.02746 R29 2.61009 0.00123 0.00001 0.00010 0.00011 2.61020 R30 2.61027 0.00121 -0.00004 0.00007 0.00003 2.61030 R31 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R32 2.03006 0.00063 0.00002 -0.00002 0.00000 2.03006 R33 2.02752 0.00074 -0.00003 0.00001 -0.00001 2.02751 A1 2.00715 0.00003 -0.00002 -0.00001 -0.00003 2.00712 A2 2.09505 -0.00054 -0.00003 -0.00001 -0.00004 2.09502 A3 2.09044 -0.00037 0.00000 -0.00003 -0.00003 2.09041 A4 2.12894 -0.00029 0.00002 -0.00010 -0.00008 2.12885 A5 2.06125 0.00008 -0.00002 0.00005 0.00003 2.06128 A6 2.06118 0.00009 0.00001 0.00005 0.00006 2.06124 A7 2.09496 -0.00054 0.00004 0.00003 0.00007 2.09503 A8 2.09041 -0.00037 -0.00002 -0.00005 -0.00007 2.09034 A9 2.00709 0.00003 0.00005 0.00003 0.00007 2.00716 A10 2.00715 0.00003 0.00005 -0.00001 0.00003 2.00718 A11 2.09503 -0.00054 0.00004 0.00001 0.00005 2.09508 A12 2.09047 -0.00037 -0.00007 -0.00007 -0.00013 2.09034 A13 2.12902 -0.00030 -0.00006 -0.00013 -0.00019 2.12883 A14 2.06119 0.00009 0.00004 0.00004 0.00009 2.06128 A15 2.06116 0.00009 0.00002 0.00006 0.00009 2.06125 A16 2.09491 -0.00054 0.00001 0.00007 0.00008 2.09499 A17 2.09047 -0.00038 -0.00004 -0.00005 -0.00009 2.09038 A18 2.00706 0.00003 0.00002 0.00004 0.00006 2.00712 D1 -3.11919 -0.00058 -0.00001 -0.00009 -0.00011 -3.11930 D2 -0.25117 -0.00107 0.00004 -0.00012 -0.00008 -0.25126 D3 0.48869 0.00154 0.00009 0.00004 0.00012 0.48881 D4 -2.92648 0.00105 0.00014 0.00001 0.00015 -2.92633 D5 3.11929 0.00058 0.00013 0.00010 0.00023 3.11952 D6 -0.48906 -0.00155 0.00031 0.00012 0.00042 -0.48864 D7 0.25126 0.00107 0.00009 0.00012 0.00021 0.25147 D8 2.92610 -0.00106 0.00026 0.00014 0.00040 2.92650 D9 -3.11937 -0.00058 -0.00012 0.00001 -0.00011 -3.11947 D10 -0.25130 -0.00106 -0.00008 -0.00007 -0.00016 -0.25146 D11 0.48849 0.00154 -0.00019 0.00019 0.00000 0.48849 D12 -2.92663 0.00106 -0.00015 0.00010 -0.00005 -2.92668 D13 3.11916 0.00058 0.00007 0.00008 0.00015 3.11931 D14 -0.48923 -0.00154 0.00006 0.00022 0.00028 -0.48895 D15 0.25109 0.00107 0.00003 0.00017 0.00020 0.25129 D16 2.92589 -0.00105 0.00002 0.00031 0.00033 2.92622 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000839 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-6.742091D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0006 ! ! R2 R(1,3) 1.0729 -DE/DX = 0.0007 ! ! R3 R(1,4) 1.3812 -DE/DX = 0.0012 ! ! R4 R(1,9) 2.2 -DE/DX = -0.0033 ! ! R5 R(1,10) 2.5975 -DE/DX = -0.0012 ! ! R6 R(1,11) 2.5124 -DE/DX = -0.0013 ! ! R7 R(1,12) 2.7865 -DE/DX = -0.0014 ! ! R8 R(2,9) 2.5975 -DE/DX = -0.0012 ! ! R9 R(3,9) 2.5124 -DE/DX = -0.0013 ! ! R10 R(3,12) 2.8441 -DE/DX = -0.0004 ! ! R11 R(4,5) 1.3813 -DE/DX = 0.0012 ! ! R12 R(4,8) 1.076 -DE/DX = 0.0 ! ! R13 R(4,9) 2.7866 -DE/DX = -0.0015 ! ! R14 R(4,11) 2.8442 -DE/DX = -0.0004 ! ! R15 R(4,12) 2.9444 -DE/DX = -0.0006 ! ! R16 R(4,13) 2.7867 -DE/DX = -0.0015 ! ! R17 R(4,15) 2.8451 -DE/DX = -0.0004 ! ! R18 R(5,6) 1.0743 -DE/DX = 0.0006 ! ! R19 R(5,7) 1.0729 -DE/DX = 0.0007 ! ! R20 R(5,12) 2.7866 -DE/DX = -0.0015 ! ! R21 R(5,13) 2.2 -DE/DX = -0.0033 ! ! R22 R(5,14) 2.5975 -DE/DX = -0.0012 ! ! R23 R(5,15) 2.5129 -DE/DX = -0.0013 ! ! R24 R(6,13) 2.5976 -DE/DX = -0.0012 ! ! R25 R(7,12) 2.8445 -DE/DX = -0.0004 ! ! R26 R(7,13) 2.5125 -DE/DX = -0.0013 ! ! R27 R(9,10) 1.0743 -DE/DX = 0.0006 ! ! R28 R(9,11) 1.0729 -DE/DX = 0.0007 ! ! R29 R(9,12) 1.3812 -DE/DX = 0.0012 ! ! R30 R(12,13) 1.3813 -DE/DX = 0.0012 ! ! R31 R(12,16) 1.076 -DE/DX = 0.0 ! ! R32 R(13,14) 1.0743 -DE/DX = 0.0006 ! ! R33 R(13,15) 1.0729 -DE/DX = 0.0007 ! ! A1 A(2,1,3) 115.0011 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0378 -DE/DX = -0.0005 ! ! A3 A(3,1,4) 119.7732 -DE/DX = -0.0004 ! ! A4 A(1,4,5) 121.979 -DE/DX = -0.0003 ! ! A5 A(1,4,8) 118.1008 -DE/DX = 0.0001 ! ! A6 A(5,4,8) 118.097 -DE/DX = 0.0001 ! ! A7 A(4,5,6) 120.0321 -DE/DX = -0.0005 ! ! A8 A(4,5,7) 119.7717 -DE/DX = -0.0004 ! ! A9 A(6,5,7) 114.9975 -DE/DX = 0.0 ! ! A10 A(10,9,11) 115.0012 -DE/DX = 0.0 ! ! A11 A(10,9,12) 120.0361 -DE/DX = -0.0005 ! ! A12 A(11,9,12) 119.7753 -DE/DX = -0.0004 ! ! A13 A(9,12,13) 121.9839 -DE/DX = -0.0003 ! ! A14 A(9,12,16) 118.0978 -DE/DX = 0.0001 ! ! A15 A(13,12,16) 118.0959 -DE/DX = 0.0001 ! ! A16 A(12,13,14) 120.0293 -DE/DX = -0.0005 ! ! A17 A(12,13,15) 119.7752 -DE/DX = -0.0004 ! ! A18 A(14,13,15) 114.9961 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -178.7164 -DE/DX = -0.0006 ! ! D2 D(2,1,4,8) -14.3913 -DE/DX = -0.0011 ! ! D3 D(3,1,4,5) 27.9997 -DE/DX = 0.0015 ! ! D4 D(3,1,4,8) -167.6752 -DE/DX = 0.0011 ! ! D5 D(1,4,5,6) 178.722 -DE/DX = 0.0006 ! ! D6 D(1,4,5,7) -28.0211 -DE/DX = -0.0015 ! ! D7 D(8,4,5,6) 14.3963 -DE/DX = 0.0011 ! ! D8 D(8,4,5,7) 167.6532 -DE/DX = -0.0011 ! ! D9 D(10,9,12,13) -178.7265 -DE/DX = -0.0006 ! ! D10 D(10,9,12,16) -14.3986 -DE/DX = -0.0011 ! ! D11 D(11,9,12,13) 27.9883 -DE/DX = 0.0015 ! ! D12 D(11,9,12,16) -167.6838 -DE/DX = 0.0011 ! ! D13 D(9,12,13,14) 178.7146 -DE/DX = 0.0006 ! ! D14 D(9,12,13,15) -28.0307 -DE/DX = -0.0015 ! ! D15 D(16,12,13,14) 14.3864 -DE/DX = 0.0011 ! ! D16 D(16,12,13,15) 167.6411 -DE/DX = -0.0011 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074012 0.276157 2.227613 2 1 0 -1.988733 0.811541 2.402764 3 1 0 -1.138040 -0.786559 2.360495 4 6 0 0.141091 0.914613 2.381357 5 6 0 1.340362 0.272536 2.141548 6 1 0 2.266769 0.805261 2.251193 7 1 0 1.410608 -0.790333 2.269985 8 1 0 0.144927 1.988811 2.443366 9 6 0 -1.152421 0.157363 0.032224 10 1 0 -2.078927 -0.375179 -0.077370 11 1 0 -1.222456 1.220293 -0.095904 12 6 0 0.046673 -0.484864 -0.207426 13 6 0 1.261989 0.153410 -0.053825 14 1 0 2.176517 -0.382342 -0.228889 15 1 0 1.326371 1.216031 -0.187410 16 1 0 0.042709 -1.559077 -0.269255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074256 0.000000 3 H 1.072903 1.810908 0.000000 4 C 1.381209 2.132424 2.128519 0.000000 5 C 2.415911 3.382548 2.704088 1.381312 0.000000 6 H 3.382503 4.258205 3.760128 2.132466 1.074266 7 H 2.704170 3.760206 2.550257 2.128596 1.072904 8 H 2.113184 2.437236 3.058684 1.075993 2.113234 9 C 2.199999 2.597466 2.512377 2.786580 3.267488 10 H 2.597507 2.750909 2.645314 3.554910 4.127307 11 H 2.512401 2.645298 3.173086 2.844209 3.531638 12 C 2.786487 3.554805 2.844078 2.944359 2.786568 13 C 3.267557 4.127367 3.531659 2.786747 2.199998 14 H 4.127223 5.069543 4.225469 3.555059 2.597497 15 H 3.532357 4.226409 4.071302 2.845050 2.512852 16 H 3.293858 4.109290 2.984381 3.626922 3.294037 6 7 8 9 10 6 H 0.000000 7 H 1.810880 0.000000 8 H 2.437198 3.058701 0.000000 9 C 4.127282 3.531971 3.294073 0.000000 10 H 5.069588 4.226024 4.109511 1.074255 0.000000 11 H 4.225613 4.071004 2.984668 1.072913 1.810916 12 C 3.555005 2.844503 3.627040 1.381200 2.132398 13 C 2.597614 2.512534 3.294311 2.415946 3.382555 14 H 2.751246 2.645268 4.109826 3.382498 4.258147 15 H 2.645727 3.173545 2.985629 2.704334 3.760334 16 H 4.109647 2.984938 4.467244 2.113147 2.437165 11 12 13 14 15 11 H 0.000000 12 C 2.128541 0.000000 13 C 2.704159 1.381297 0.000000 14 H 3.760205 2.132418 1.074262 0.000000 15 H 2.550472 2.128631 1.072918 1.810875 0.000000 16 H 3.058691 1.075998 2.113212 2.437104 3.058711 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070478 -1.207810 -0.253719 2 1 0 1.358272 -2.128989 0.218117 3 1 0 0.895037 -1.274886 -1.310054 4 6 0 1.440338 0.000092 0.304775 5 6 0 1.070197 1.208101 -0.253556 6 1 0 1.357926 2.129216 0.218469 7 1 0 0.895082 1.275371 -1.309932 8 1 0 1.803761 0.000080 1.317536 9 6 0 -1.070196 -1.208064 0.253734 10 1 0 -1.357827 -2.129280 -0.218129 11 1 0 -0.894760 -1.275134 1.310079 12 6 0 -1.440233 -0.000238 -0.304784 13 6 0 -1.070554 1.207882 0.253574 14 1 0 -1.358375 2.128867 -0.218639 15 1 0 -0.895802 1.275337 1.310014 16 1 0 -1.803492 -0.000361 -1.317609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619052 3.6640774 2.3301700 ********************************************************************** 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 -- -11.17052 -11.16986 -11.16961 -11.16936 -11.15288 Alpha occ. eigenvalues -- -11.15286 -1.08959 -1.03947 -0.94007 -0.87945 Alpha occ. eigenvalues -- -0.75811 -0.74719 -0.65313 -0.63692 -0.60336 Alpha occ. eigenvalues -- -0.57888 -0.52961 -0.51246 -0.50422 -0.49621 Alpha occ. eigenvalues -- -0.47970 -0.30274 -0.30056 Alpha virt. eigenvalues -- 0.15805 0.16896 0.28178 0.28801 0.31314 Alpha virt. eigenvalues -- 0.31972 0.32724 0.32985 0.37698 0.38178 Alpha virt. eigenvalues -- 0.38744 0.38747 0.41750 0.53954 0.54000 Alpha virt. eigenvalues -- 0.58240 0.58636 0.87531 0.88086 0.88578 Alpha virt. eigenvalues -- 0.93205 0.98204 0.99651 1.06223 1.07159 Alpha virt. eigenvalues -- 1.07223 1.08353 1.11642 1.13244 1.18319 Alpha virt. eigenvalues -- 1.24300 1.30023 1.30331 1.31631 1.33879 Alpha virt. eigenvalues -- 1.34741 1.38111 1.40394 1.41092 1.43299 Alpha virt. eigenvalues -- 1.46202 1.51043 1.60785 1.64800 1.65638 Alpha virt. eigenvalues -- 1.75804 1.86359 1.97262 2.23376 2.26209 Alpha virt. eigenvalues -- 2.66230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304206 0.389718 0.397118 0.441340 -0.106014 0.003065 2 H 0.389718 0.470932 -0.023616 -0.046115 0.003065 -0.000058 3 H 0.397118 -0.023616 0.469685 -0.051666 0.000589 -0.000016 4 C 0.441340 -0.046115 -0.051666 5.272780 0.441256 -0.046114 5 C -0.106014 0.003065 0.000589 0.441256 5.304087 0.389710 6 H 0.003065 -0.000058 -0.000016 -0.046114 0.389710 0.470962 7 H 0.000589 -0.000016 0.001812 -0.051662 0.397105 -0.023623 8 H -0.040906 -0.002140 0.002195 0.405898 -0.040901 -0.002141 9 C 0.096304 -0.006575 -0.011862 -0.036298 -0.016857 0.000124 10 H -0.006576 -0.000047 -0.000246 0.000512 0.000124 0.000000 11 H -0.011861 -0.000246 0.000524 -0.003746 0.000323 -0.000005 12 C -0.036306 0.000513 -0.003749 -0.038480 -0.036301 0.000513 13 C -0.016857 0.000124 0.000323 -0.036281 0.096466 -0.006576 14 H 0.000124 0.000000 -0.000005 0.000513 -0.006578 -0.000047 15 H 0.000322 -0.000005 0.000002 -0.003739 -0.011844 -0.000245 16 H 0.000130 -0.000007 0.000266 0.000026 0.000134 -0.000007 7 8 9 10 11 12 1 C 0.000589 -0.040906 0.096304 -0.006576 -0.011861 -0.036306 2 H -0.000016 -0.002140 -0.006575 -0.000047 -0.000246 0.000513 3 H 0.001812 0.002195 -0.011862 -0.000246 0.000524 -0.003749 4 C -0.051662 0.405898 -0.036298 0.000512 -0.003746 -0.038480 5 C 0.397105 -0.040901 -0.016857 0.000124 0.000323 -0.036301 6 H -0.023623 -0.002141 0.000124 0.000000 -0.000005 0.000513 7 H 0.469710 0.002195 0.000322 -0.000005 0.000002 -0.003744 8 H 0.002195 0.464215 0.000131 -0.000007 0.000266 0.000026 9 C 0.000322 0.000131 5.304207 0.389719 0.397115 0.441336 10 H -0.000005 -0.000007 0.389719 0.470935 -0.023615 -0.046119 11 H 0.000002 0.000266 0.397115 -0.023615 0.469680 -0.051663 12 C -0.003744 0.000026 0.441336 -0.046119 -0.051663 5.272797 13 C -0.011859 0.000133 -0.106002 0.003064 0.000590 0.441255 14 H -0.000246 -0.000007 0.003066 -0.000058 -0.000016 -0.046124 15 H 0.000523 0.000265 0.000587 -0.000016 0.001811 -0.051653 16 H 0.000265 0.000003 -0.040913 -0.002140 0.002196 0.405900 13 14 15 16 1 C -0.016857 0.000124 0.000322 0.000130 2 H 0.000124 0.000000 -0.000005 -0.000007 3 H 0.000323 -0.000005 0.000002 0.000266 4 C -0.036281 0.000513 -0.003739 0.000026 5 C 0.096466 -0.006578 -0.011844 0.000134 6 H -0.006576 -0.000047 -0.000245 -0.000007 7 H -0.011859 -0.000246 0.000523 0.000265 8 H 0.000133 -0.000007 0.000265 0.000003 9 C -0.106002 0.003066 0.000587 -0.040913 10 H 0.003064 -0.000058 -0.000016 -0.002140 11 H 0.000590 -0.000016 0.001811 0.002196 12 C 0.441255 -0.046124 -0.051653 0.405900 13 C 5.304095 0.389710 0.397102 -0.040904 14 H 0.389710 0.470977 -0.023625 -0.002142 15 H 0.397102 -0.023625 0.469699 0.002195 16 H -0.040904 -0.002142 0.002195 0.464224 Mulliken atomic charges: 1 1 C -0.414396 2 H 0.214475 3 H 0.218648 4 C -0.248223 5 C -0.414364 6 H 0.214459 7 H 0.218631 8 H 0.210776 9 C -0.414404 10 H 0.214475 11 H 0.218646 12 C -0.248198 13 C -0.414382 14 H 0.214460 15 H 0.218623 16 H 0.210774 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018727 2 H 0.000000 3 H 0.000000 4 C -0.037448 5 C 0.018726 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.018717 10 H 0.000000 11 H 0.000000 12 C -0.037424 13 C 0.018701 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 594.6336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9760 YY= -35.6213 ZZ= -36.6089 XY= -0.0010 XZ= 1.9065 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2406 YY= 3.1141 ZZ= 2.1265 XY= -0.0010 XZ= 1.9065 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0034 ZZZ= 0.0002 XYY= -0.0001 XXY= 0.0019 XXZ= 0.0017 XZZ= -0.0010 YZZ= 0.0011 YYZ= 0.0001 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8818 YYYY= -307.7600 ZZZZ= -87.0842 XXXY= -0.0061 XXXZ= 13.5723 YYYX= -0.0005 YYYZ= 0.0009 ZZZX= 2.5961 ZZZY= 0.0010 XXYY= -116.4106 XXZZ= -78.7474 YYZZ= -68.7556 XXYZ= 0.0017 YYXZ= 4.1315 ZZXY= -0.0016 N-N= 2.277258899390D+02 E-N=-9.937250450152D+02 KE= 2.311164653808D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt=modredun dant hf/3-21g geom=connectivity||Allyl_Chair_Guess_1_FREEZE_OPT_v1_kga 08||0,1|C,-1.0740124659,0.2761573222,2.2276134238|H,-1.9887331542,0.81 15405607,2.4027638849|H,-1.1380396164,-0.7865585261,2.3604945309|C,0.1 410905617,0.9146133408,2.381357488|C,1.3403619529,0.2725362691,2.14154 7672|H,2.2667691448,0.8052613811,2.2511933783|H,1.4106081946,-0.790333 1725,2.2699847217|H,0.1449268324,1.9888113054,2.443365595|C,-1.1524206 044,0.1573628864,0.0322236968|H,-2.078926728,-0.3751785065,-0.07737029 43|H,-1.2224556081,1.2202930396,-0.095903998|C,0.0466731469,-0.4848638 877,-0.2074261954|C,1.261989355,0.1534100621,-0.0538246087|H,2.1765174 352,-0.3823419731,-0.228888796|H,1.3263707649,1.2160312894,-0.18741038 84|H,0.0427086085,-1.5590768109,-0.2692546006||Version=IA32W-G03RevE.0 1|State=1-A|HF=-231.6151854|RMSD=2.955e-009|RMSF=3.262e-003|Thermal=0. |Dipole=-0.000077,-0.0000378,-0.0000475|PG=C01 [X(C6H10)]||@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 13:08:12 2011.