Entering Link 1 = C:\G09W\l1.exe PID= 8052. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 24-Nov-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\anti3HF.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=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=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ anti3 HF opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.2711 1.6444 -0.04877 C -1.13294 1.34243 -0.9961 H -1.52524 0.35326 -1.12524 H -1.46949 2.08219 -1.69756 C 0.2711 -1.6444 2.09301 C 1.17563 -1.3585 3.00487 H 1.66323 -0.40519 3.05481 H 1.47725 -2.08511 3.73536 H 0.09864 2.65404 0.01571 H -0.16831 -2.62782 2.08644 C 0.2711 0.72032 1.02212 H 0.0364 1.16758 1.98538 H 1.3555 0.69775 0.95818 C -0.2711 -0.72032 1.02212 H -1.3501 -0.67315 1.15064 H -0.10459 -1.16854 0.04648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3158 estimate D2E/DX2 ! ! R2 R(1,9) 1.0771 estimate D2E/DX2 ! ! R3 R(1,11) 1.5148 estimate D2E/DX2 ! ! R4 R(2,3) 1.0719 estimate D2E/DX2 ! ! R5 R(2,4) 1.0736 estimate D2E/DX2 ! ! R6 R(5,6) 1.3158 estimate D2E/DX2 ! ! R7 R(5,10) 1.0771 estimate D2E/DX2 ! ! R8 R(5,14) 1.5148 estimate D2E/DX2 ! ! R9 R(6,7) 1.0719 estimate D2E/DX2 ! ! R10 R(6,8) 1.0736 estimate D2E/DX2 ! ! R11 R(11,12) 1.0877 estimate D2E/DX2 ! ! R12 R(11,13) 1.0865 estimate D2E/DX2 ! ! R13 R(11,14) 1.5393 estimate D2E/DX2 ! ! R14 R(14,15) 1.0877 estimate D2E/DX2 ! ! R15 R(14,16) 1.0865 estimate D2E/DX2 ! ! A1 A(2,1,9) 118.8832 estimate D2E/DX2 ! ! A2 A(2,1,11) 127.114 estimate D2E/DX2 ! ! A3 A(9,1,11) 113.9929 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.5618 estimate D2E/DX2 ! ! A5 A(1,2,4) 121.1719 estimate D2E/DX2 ! ! A6 A(3,2,4) 116.2586 estimate D2E/DX2 ! ! A7 A(6,5,10) 118.8832 estimate D2E/DX2 ! ! A8 A(6,5,14) 127.114 estimate D2E/DX2 ! ! A9 A(10,5,14) 113.9929 estimate D2E/DX2 ! ! A10 A(5,6,7) 122.5618 estimate D2E/DX2 ! ! A11 A(5,6,8) 121.1719 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.2586 estimate D2E/DX2 ! ! A13 A(1,11,12) 107.3375 estimate D2E/DX2 ! ! A14 A(1,11,13) 109.1649 estimate D2E/DX2 ! ! A15 A(1,11,14) 116.414 estimate D2E/DX2 ! ! A16 A(12,11,13) 106.0229 estimate D2E/DX2 ! ! A17 A(12,11,14) 107.9902 estimate D2E/DX2 ! ! A18 A(13,11,14) 109.3974 estimate D2E/DX2 ! ! A19 A(5,14,11) 116.414 estimate D2E/DX2 ! ! A20 A(5,14,15) 107.3375 estimate D2E/DX2 ! ! A21 A(5,14,16) 109.1649 estimate D2E/DX2 ! ! A22 A(11,14,15) 107.9902 estimate D2E/DX2 ! ! A23 A(11,14,16) 109.3974 estimate D2E/DX2 ! ! A24 A(15,14,16) 106.0229 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 178.882 estimate D2E/DX2 ! ! D2 D(9,1,2,4) -0.0657 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -2.3373 estimate D2E/DX2 ! ! D4 D(11,1,2,4) 178.715 estimate D2E/DX2 ! ! D5 D(2,1,11,12) -122.6646 estimate D2E/DX2 ! ! D6 D(2,1,11,13) 122.8397 estimate D2E/DX2 ! ! D7 D(2,1,11,14) -1.578 estimate D2E/DX2 ! ! D8 D(9,1,11,12) 56.1668 estimate D2E/DX2 ! ! D9 D(9,1,11,13) -58.3289 estimate D2E/DX2 ! ! D10 D(9,1,11,14) 177.2535 estimate D2E/DX2 ! ! D11 D(10,5,6,7) 178.882 estimate D2E/DX2 ! ! D12 D(10,5,6,8) -0.0657 estimate D2E/DX2 ! ! D13 D(14,5,6,7) -2.3373 estimate D2E/DX2 ! ! D14 D(14,5,6,8) 178.715 estimate D2E/DX2 ! ! D15 D(6,5,14,11) -1.578 estimate D2E/DX2 ! ! D16 D(6,5,14,15) -122.6646 estimate D2E/DX2 ! ! D17 D(6,5,14,16) 122.8397 estimate D2E/DX2 ! ! D18 D(10,5,14,11) 177.2535 estimate D2E/DX2 ! ! D19 D(10,5,14,15) 56.1668 estimate D2E/DX2 ! ! D20 D(10,5,14,16) -58.3289 estimate D2E/DX2 ! ! D21 D(1,11,14,5) 180.0 estimate D2E/DX2 ! ! D22 D(1,11,14,15) -59.2605 estimate D2E/DX2 ! ! D23 D(1,11,14,16) 55.7013 estimate D2E/DX2 ! ! D24 D(12,11,14,5) -59.2605 estimate D2E/DX2 ! ! D25 D(12,11,14,15) 61.4791 estimate D2E/DX2 ! ! D26 D(12,11,14,16) 176.4408 estimate D2E/DX2 ! ! D27 D(13,11,14,5) 55.7013 estimate D2E/DX2 ! ! D28 D(13,11,14,15) 176.4408 estimate D2E/DX2 ! ! D29 D(13,11,14,16) -68.5974 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271098 1.644402 -0.048765 2 6 0 -1.132942 1.342435 -0.996104 3 1 0 -1.525243 0.353257 -1.125239 4 1 0 -1.469495 2.082190 -1.697555 5 6 0 0.271098 -1.644402 2.093012 6 6 0 1.175633 -1.358502 3.004872 7 1 0 1.663231 -0.405190 3.054809 8 1 0 1.477246 -2.085108 3.735361 9 1 0 0.098641 2.654043 0.015706 10 1 0 -0.168311 -2.627821 2.086443 11 6 0 0.271098 0.720316 1.022124 12 1 0 0.036405 1.167575 1.985385 13 1 0 1.355497 0.697753 0.958177 14 6 0 -0.271098 -0.720316 1.022124 15 1 0 -1.350104 -0.673151 1.150642 16 1 0 -0.104592 -1.168545 0.046477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315830 0.000000 3 H 2.097315 1.071937 0.000000 4 H 2.084784 1.073564 1.822049 0.000000 5 C 3.961996 4.520527 4.192211 5.593349 0.000000 6 C 4.520527 5.350924 5.223282 6.399054 1.315830 7 H 4.192211 5.223282 5.311725 6.211763 2.097315 8 H 5.593349 6.399054 6.211763 7.454276 2.084784 9 H 1.077144 2.064187 3.038481 2.391929 4.777193 10 H 4.777193 5.118158 4.587265 6.180286 1.077144 11 C 1.514832 2.536061 2.823605 3.504429 2.595899 12 H 2.111797 3.207370 3.574611 4.082683 2.823806 13 H 2.134453 3.229111 3.571830 4.117057 2.819479 14 C 2.595899 3.011803 2.708617 4.084954 1.514832 15 H 2.823806 2.952671 2.502763 3.964642 2.111797 16 H 2.819479 2.906802 2.388944 3.933432 2.134453 6 7 8 9 10 6 C 0.000000 7 H 1.071937 0.000000 8 H 1.073564 1.822049 0.000000 9 H 5.118158 4.587265 6.180286 0.000000 10 H 2.064187 3.038481 2.391929 5.679552 0.000000 11 C 3.011803 2.708617 4.084954 2.186760 3.540604 12 H 2.952671 2.502763 3.964642 2.468419 3.802257 13 H 2.906802 2.388944 3.933432 2.508986 3.828110 14 C 2.536061 2.823605 3.504429 3.540604 2.186760 15 H 3.207370 3.574611 4.082683 3.802257 2.468419 16 H 3.229111 3.571830 4.117057 3.828110 2.508986 11 12 13 14 15 11 C 0.000000 12 H 1.087655 0.000000 13 H 1.086517 1.736633 0.000000 14 C 1.539284 2.141626 2.158894 0.000000 15 H 2.141626 2.451015 3.039194 1.087655 0.000000 16 H 2.158894 3.039194 2.538922 1.086517 1.736633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689294 1.857210 0.007928 2 6 0 -0.359599 2.651186 -0.020966 3 1 0 -1.362950 2.279467 -0.085464 4 1 0 -0.249208 3.718797 0.002682 5 6 0 -0.689294 -1.857210 0.007928 6 6 0 0.359599 -2.651186 -0.020966 7 1 0 1.362950 -2.279467 -0.085464 8 1 0 0.249208 -3.718797 0.002682 9 1 0 1.672238 2.295201 0.055083 10 1 0 -1.672238 -2.295201 0.055083 11 6 0 0.689294 0.342378 0.007928 12 1 0 1.225371 0.018257 0.897063 13 1 0 1.269380 -0.014313 -0.838707 14 6 0 -0.689294 -0.342378 0.007928 15 1 0 -1.225371 -0.018257 0.897063 16 1 0 -1.269380 0.014313 -0.838707 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4578491 1.6462684 1.4651059 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4613208310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.688420357 A.U. after 11 cycles Convg = 0.4651D-08 -V/T = 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17530 -11.17521 -11.16939 -11.16916 -11.15633 Alpha occ. eigenvalues -- -11.15631 -1.09961 -1.05120 -0.97197 -0.88844 Alpha occ. eigenvalues -- -0.76726 -0.72477 -0.66131 -0.62930 -0.62527 Alpha occ. eigenvalues -- -0.58080 -0.57501 -0.51172 -0.49979 -0.48397 Alpha occ. eigenvalues -- -0.45925 -0.36628 -0.35906 Alpha virt. eigenvalues -- 0.19358 0.19600 0.27506 0.28697 0.30748 Alpha virt. eigenvalues -- 0.32113 0.33265 0.35188 0.36195 0.38460 Alpha virt. eigenvalues -- 0.38766 0.40750 0.40762 0.52391 0.52528 Alpha virt. eigenvalues -- 0.58641 0.63654 0.88990 0.89066 0.92567 Alpha virt. eigenvalues -- 0.94871 0.98544 0.99459 1.06196 1.08467 Alpha virt. eigenvalues -- 1.08799 1.09230 1.11300 1.12466 1.12922 Alpha virt. eigenvalues -- 1.19967 1.27081 1.27311 1.32878 1.34250 Alpha virt. eigenvalues -- 1.35823 1.39578 1.39805 1.43085 1.45188 Alpha virt. eigenvalues -- 1.48616 1.50384 1.50525 1.63720 1.64881 Alpha virt. eigenvalues -- 1.73241 1.75579 2.00394 2.03073 2.21028 Alpha virt. eigenvalues -- 2.70726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.229490 0.546127 -0.051850 -0.051295 0.002781 0.000014 2 C 0.546127 5.208064 0.399309 0.397300 0.000014 -0.000005 3 H -0.051850 0.399309 0.465378 -0.021879 0.000012 -0.000001 4 H -0.051295 0.397300 -0.021879 0.464537 0.000000 0.000000 5 C 0.002781 0.000014 0.000012 0.000000 5.229490 0.546127 6 C 0.000014 -0.000005 -0.000001 0.000000 0.546127 5.208064 7 H 0.000012 -0.000001 0.000000 0.000000 -0.051850 0.399309 8 H 0.000000 0.000000 0.000000 0.000000 -0.051295 0.397300 9 H 0.404131 -0.044461 0.002263 -0.002673 -0.000033 0.000002 10 H -0.000033 0.000002 0.000003 0.000000 0.404131 -0.044461 11 C 0.279245 -0.070689 -0.002884 0.002525 -0.063651 -0.004466 12 H -0.050300 0.001017 0.000052 -0.000053 0.000049 0.001138 13 H -0.046201 0.000886 0.000057 -0.000049 -0.000346 0.000793 14 C -0.063651 -0.004466 0.000875 0.000044 0.279245 -0.070689 15 H 0.000049 0.001138 0.000305 -0.000018 -0.050300 0.001017 16 H -0.000346 0.000793 0.000700 -0.000018 -0.046201 0.000886 7 8 9 10 11 12 1 C 0.000012 0.000000 0.404131 -0.000033 0.279245 -0.050300 2 C -0.000001 0.000000 -0.044461 0.000002 -0.070689 0.001017 3 H 0.000000 0.000000 0.002263 0.000003 -0.002884 0.000052 4 H 0.000000 0.000000 -0.002673 0.000000 0.002525 -0.000053 5 C -0.051850 -0.051295 -0.000033 0.404131 -0.063651 0.000049 6 C 0.399309 0.397300 0.000002 -0.044461 -0.004466 0.001138 7 H 0.465378 -0.021879 0.000003 0.002263 0.000875 0.000305 8 H -0.021879 0.464537 0.000000 -0.002673 0.000044 -0.000018 9 H 0.000003 0.000000 0.461522 0.000000 -0.042412 -0.000929 10 H 0.002263 -0.002673 0.000000 0.461522 0.002212 -0.000009 11 C 0.000875 0.000044 -0.042412 0.002212 5.425538 0.383848 12 H 0.000305 -0.000018 -0.000929 -0.000009 0.383848 0.514742 13 H 0.000700 -0.000018 -0.000499 -0.000002 0.382971 -0.030609 14 C -0.002884 0.002525 0.002212 -0.042412 0.255238 -0.046097 15 H 0.000052 -0.000053 -0.000009 -0.000929 -0.046097 -0.003570 16 H 0.000057 -0.000049 -0.000002 -0.000499 -0.043361 0.003504 13 14 15 16 1 C -0.046201 -0.063651 0.000049 -0.000346 2 C 0.000886 -0.004466 0.001138 0.000793 3 H 0.000057 0.000875 0.000305 0.000700 4 H -0.000049 0.000044 -0.000018 -0.000018 5 C -0.000346 0.279245 -0.050300 -0.046201 6 C 0.000793 -0.070689 0.001017 0.000886 7 H 0.000700 -0.002884 0.000052 0.000057 8 H -0.000018 0.002525 -0.000053 -0.000049 9 H -0.000499 0.002212 -0.000009 -0.000002 10 H -0.000002 -0.042412 -0.000929 -0.000499 11 C 0.382971 0.255238 -0.046097 -0.043361 12 H -0.030609 -0.046097 -0.003570 0.003504 13 H 0.509808 -0.043361 0.003504 -0.002718 14 C -0.043361 5.425538 0.383848 0.382971 15 H 0.003504 0.383848 0.514742 -0.030609 16 H -0.002718 0.382971 -0.030609 0.509808 Mulliken atomic charges: 1 1 C -0.198172 2 C -0.435028 3 H 0.207658 4 H 0.211579 5 C -0.198172 6 C -0.435028 7 H 0.207658 8 H 0.211579 9 H 0.220884 10 H 0.220884 11 C -0.458937 12 H 0.226931 13 H 0.225085 14 C -0.458937 15 H 0.226931 16 H 0.225085 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022712 2 C -0.015790 5 C 0.022712 6 C -0.015790 11 C -0.006922 14 C -0.006922 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 827.2803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0406 Tot= 0.0406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9480 YY= -38.2003 ZZ= -42.4492 XY= 0.3671 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9179 YY= 0.6655 ZZ= -3.5834 XY= 0.3671 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2692 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0970 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4321 XYZ= 0.8167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.2116 YYYY= -850.0263 ZZZZ= -56.8556 XXXY= -11.5970 XXXZ= 0.0000 YYYX= -14.4339 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -170.7379 XXZZ= -37.8680 YYZZ= -187.2100 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.2840 N-N= 2.164613208310D+02 E-N=-9.710435878318D+02 KE= 2.312575506197D+02 Symmetry A KE= 1.169420749774D+02 Symmetry B KE= 1.143154756423D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000483208 -0.002520878 0.000730264 2 6 0.001401503 -0.000545567 -0.001031891 3 1 -0.001517488 -0.000123526 0.000312525 4 1 0.000088444 -0.000433200 -0.000171622 5 6 0.000328922 0.002578945 -0.000602041 6 6 0.001288417 -0.000466813 -0.001203628 7 1 -0.000371615 0.000834509 0.001257456 8 1 0.000341734 0.000271298 -0.000185887 9 1 -0.000070684 -0.000462585 0.000311340 10 1 -0.000098862 0.000526396 -0.000170435 11 6 0.003231893 -0.001385469 0.007925595 12 1 0.000760930 0.000321402 0.000396547 13 1 0.000196719 0.000454962 -0.002005127 14 6 -0.006324586 0.002549436 -0.005355343 15 1 -0.000422118 -0.000448918 -0.000678125 16 1 0.001649997 -0.001149993 0.000470372 ------------------------------------------------------------------- Cartesian Forces: Max 0.007925595 RMS 0.001975794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007591037 RMS 0.001773336 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00246 0.00570 0.00570 0.01677 0.01677 Eigenvalues --- 0.03202 0.03202 0.03203 0.03203 0.03622 Eigenvalues --- 0.03622 0.05281 0.05281 0.09944 0.09944 Eigenvalues --- 0.13230 0.13230 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.28582 0.30870 0.30870 Eigenvalues --- 0.35085 0.35085 0.35218 0.35218 0.36342 Eigenvalues --- 0.36342 0.36783 0.36783 0.36986 0.36986 Eigenvalues --- 0.62982 0.62982 RFO step: Lambda=-1.57333291D-03 EMin= 2.46295100D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05016926 RMS(Int)= 0.00091300 Iteration 2 RMS(Cart)= 0.00104591 RMS(Int)= 0.00021974 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00021974 ClnCor: largest displacement from symmetrization is 6.67D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48656 0.00091 0.00000 0.00145 0.00145 2.48800 R2 2.03551 -0.00044 0.00000 -0.00120 -0.00120 2.03430 R3 2.86262 -0.00239 0.00000 -0.00771 -0.00771 2.85491 R4 2.02567 0.00063 0.00000 0.00170 0.00170 2.02737 R5 2.02874 -0.00021 0.00000 -0.00058 -0.00058 2.02816 R6 2.48656 0.00091 0.00000 0.00145 0.00145 2.48800 R7 2.03551 -0.00044 0.00000 -0.00120 -0.00120 2.03430 R8 2.86262 -0.00239 0.00000 -0.00771 -0.00771 2.85491 R9 2.02567 0.00063 0.00000 0.00170 0.00170 2.02737 R10 2.02874 -0.00021 0.00000 -0.00058 -0.00058 2.02816 R11 2.05537 0.00032 0.00000 0.00091 0.00091 2.05628 R12 2.05322 0.00030 0.00000 0.00086 0.00086 2.05408 R13 2.90883 -0.00312 0.00000 -0.01087 -0.01087 2.89796 R14 2.05537 0.00032 0.00000 0.00091 0.00091 2.05628 R15 2.05322 0.00030 0.00000 0.00086 0.00086 2.05408 A1 2.07490 0.00069 0.00000 0.00376 0.00372 2.07862 A2 2.21856 -0.00073 0.00000 -0.00322 -0.00326 2.21530 A3 1.98955 0.00004 0.00000 -0.00025 -0.00029 1.98926 A4 2.13911 0.00052 0.00000 0.00332 0.00322 2.14233 A5 2.11485 0.00007 0.00000 0.00056 0.00047 2.11532 A6 2.02909 -0.00058 0.00000 -0.00349 -0.00358 2.02551 A7 2.07490 0.00069 0.00000 0.00376 0.00372 2.07862 A8 2.21856 -0.00073 0.00000 -0.00322 -0.00326 2.21530 A9 1.98955 0.00004 0.00000 -0.00025 -0.00029 1.98926 A10 2.13911 0.00052 0.00000 0.00332 0.00322 2.14233 A11 2.11485 0.00007 0.00000 0.00056 0.00047 2.11532 A12 2.02909 -0.00058 0.00000 -0.00349 -0.00358 2.02551 A13 1.87339 0.00258 0.00000 0.01967 0.02005 1.89344 A14 1.90529 0.00119 0.00000 -0.01290 -0.01345 1.89184 A15 2.03181 -0.00759 0.00000 -0.03834 -0.03858 1.99323 A16 1.85045 -0.00078 0.00000 0.01072 0.01065 1.86110 A17 1.88478 0.00271 0.00000 0.02401 0.02420 1.90898 A18 1.90934 0.00244 0.00000 0.00208 0.00126 1.91060 A19 2.03181 -0.00759 0.00000 -0.03834 -0.03858 1.99323 A20 1.87339 0.00258 0.00000 0.01967 0.02005 1.89344 A21 1.90529 0.00119 0.00000 -0.01290 -0.01345 1.89184 A22 1.88478 0.00271 0.00000 0.02401 0.02420 1.90898 A23 1.90934 0.00244 0.00000 0.00208 0.00126 1.91060 A24 1.85045 -0.00078 0.00000 0.01072 0.01065 1.86110 D1 3.12208 0.00097 0.00000 0.02473 0.02472 -3.13638 D2 -0.00115 0.00008 0.00000 -0.00178 -0.00179 -0.00293 D3 -0.04079 0.00128 0.00000 0.04221 0.04222 0.00142 D4 3.11917 0.00039 0.00000 0.01569 0.01571 3.13487 D5 -2.14090 0.00016 0.00000 0.00726 0.00727 -2.13363 D6 2.14396 -0.00087 0.00000 -0.00914 -0.00886 2.13509 D7 -0.02754 0.00062 0.00000 0.02809 0.02782 0.00028 D8 0.98030 0.00047 0.00000 0.02404 0.02404 1.00434 D9 -1.01803 -0.00056 0.00000 0.00764 0.00791 -1.01012 D10 3.09366 0.00093 0.00000 0.04488 0.04459 3.13825 D11 3.12208 0.00097 0.00000 0.02473 0.02472 -3.13638 D12 -0.00115 0.00008 0.00000 -0.00178 -0.00179 -0.00293 D13 -0.04079 0.00128 0.00000 0.04221 0.04222 0.00142 D14 3.11917 0.00039 0.00000 0.01569 0.01571 3.13487 D15 -0.02754 0.00062 0.00000 0.02809 0.02782 0.00028 D16 -2.14090 0.00016 0.00000 0.00726 0.00727 -2.13363 D17 2.14396 -0.00087 0.00000 -0.00914 -0.00886 2.13509 D18 3.09366 0.00093 0.00000 0.04488 0.04459 3.13825 D19 0.98030 0.00047 0.00000 0.02404 0.02404 1.00434 D20 -1.01803 -0.00056 0.00000 0.00764 0.00791 -1.01012 D21 3.14159 -0.00147 0.00000 0.00480 0.00507 -3.13653 D22 -1.03429 -0.00113 0.00000 0.02314 0.02316 -1.01114 D23 0.97217 0.00068 0.00000 0.04985 0.04997 1.02214 D24 -1.03429 -0.00113 0.00000 0.02314 0.02316 -1.01114 D25 1.07301 -0.00079 0.00000 0.04148 0.04124 1.11426 D26 3.07947 0.00102 0.00000 0.06819 0.06806 -3.13566 D27 0.97217 0.00068 0.00000 0.04985 0.04997 1.02214 D28 3.07947 0.00102 0.00000 0.06819 0.06806 -3.13566 D29 -1.19725 0.00283 0.00000 0.09490 0.09487 -1.10238 Item Value Threshold Converged? Maximum Force 0.007591 0.000450 NO RMS Force 0.001773 0.000300 NO Maximum Displacement 0.159144 0.001800 NO RMS Displacement 0.050162 0.001200 NO Predicted change in Energy=-8.110609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254985 1.626537 -0.031223 2 6 0 -1.141856 1.323669 -0.955968 3 1 0 -1.581783 0.348883 -1.041024 4 1 0 -1.471994 2.053766 -1.670004 5 6 0 0.263998 -1.629930 2.067979 6 6 0 1.146118 -1.325273 2.996673 7 1 0 1.583461 -0.349514 3.083878 8 1 0 1.463702 -2.050645 3.721143 9 1 0 0.145125 2.625332 0.003237 10 1 0 -0.140953 -2.626903 2.037543 11 6 0 0.292085 0.708866 1.036940 12 1 0 0.087773 1.151437 2.009783 13 1 0 1.373453 0.669141 0.934103 14 6 0 -0.277914 -0.714199 0.995531 15 1 0 -1.360906 -0.672280 1.092530 16 1 0 -0.069358 -1.159952 0.026346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316595 0.000000 3 H 2.100594 1.072837 0.000000 4 H 2.085483 1.073258 1.820521 0.000000 5 C 3.909037 4.454708 4.121712 5.527731 0.000000 6 C 4.454708 5.279686 5.152401 6.328530 1.316595 7 H 4.121712 5.152401 5.246079 6.140924 2.100594 8 H 5.527731 6.328530 6.140924 7.384373 2.085483 9 H 1.076507 2.066572 3.042190 2.396142 4.731231 10 H 4.731231 5.056672 4.517618 6.117699 1.076507 11 C 1.510754 2.530978 2.821153 3.499754 2.556129 12 H 2.123419 3.215171 3.569165 4.097305 2.787551 13 H 2.121384 3.213651 3.568910 4.098186 2.793258 14 C 2.556129 2.950872 2.641548 4.023995 1.510754 15 H 2.787551 2.868473 2.375629 3.882687 2.123419 16 H 2.793258 2.878118 2.388157 3.895250 2.121384 6 7 8 9 10 6 C 0.000000 7 H 1.072837 0.000000 8 H 1.073258 1.820521 0.000000 9 H 5.056672 4.517618 6.117699 0.000000 10 H 2.066572 3.042190 2.396142 5.639700 0.000000 11 C 2.950872 2.641548 4.023995 2.182426 3.509427 12 H 2.868473 2.375629 3.882687 2.490359 3.785358 13 H 2.878118 2.388157 3.895250 2.490378 3.791426 14 C 2.530978 2.821153 3.499754 3.509427 2.182426 15 H 3.215171 3.569165 4.097305 3.785358 2.490359 16 H 3.213651 3.568910 4.098186 3.791426 2.490378 11 12 13 14 15 11 C 0.000000 12 H 1.088134 0.000000 13 H 1.086973 1.744325 0.000000 14 C 1.533534 2.154769 2.155091 0.000000 15 H 2.154769 2.503191 3.049792 1.088134 0.000000 16 H 2.155091 3.049792 2.500261 1.086973 1.744325 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413345 1.910311 0.000415 2 6 0 1.727114 1.996458 -0.002800 3 1 0 2.365230 1.134029 -0.004550 4 1 0 2.221792 2.948878 -0.011298 5 6 0 -0.413345 -1.910311 0.000415 6 6 0 -1.727114 -1.996458 -0.002800 7 1 0 -2.365230 -1.134029 -0.004550 8 1 0 -2.221792 -2.948878 -0.011298 9 1 0 -0.170575 2.814686 -0.002861 10 1 0 0.170575 -2.814686 -0.002861 11 6 0 -0.413345 0.645815 0.003905 12 1 0 -1.065107 0.657296 -0.867364 13 1 0 -1.060689 0.661639 0.876950 14 6 0 0.413345 -0.645815 0.003905 15 1 0 1.065107 -0.657296 -0.867364 16 1 0 1.060689 -0.661639 0.876950 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3067977 1.6949728 1.5008630 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6746246406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.688969771 A.U. after 12 cycles Convg = 0.5830D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099727 0.001676757 -0.000300703 2 6 -0.000289501 0.000428888 0.000411502 3 1 0.000116620 0.000458348 -0.000444919 4 1 0.000188177 -0.000060706 -0.000238566 5 6 -0.000425164 -0.001479209 0.000736926 6 6 -0.000575961 -0.000103162 0.000307760 7 1 0.000225978 -0.000587288 0.000160196 8 1 0.000258566 -0.000107431 -0.000132710 9 1 -0.000338667 0.000429325 -0.000825555 10 1 0.000541522 -0.000505671 0.000656968 11 6 -0.000847194 -0.000065784 -0.000453725 12 1 -0.000145462 -0.000435006 -0.001054363 13 1 -0.000272376 -0.000359130 -0.000063579 14 6 0.000361084 0.000248737 0.000857718 15 1 0.001121825 0.000067541 0.000242934 16 1 0.000180281 0.000393792 0.000140118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001676757 RMS 0.000551679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003777652 RMS 0.001041052 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.49D-04 DEPred=-8.11D-04 R= 6.77D-01 SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.3145D-01 Trust test= 6.77D-01 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00570 0.00571 0.01653 0.01680 Eigenvalues --- 0.03104 0.03202 0.03202 0.03254 0.03660 Eigenvalues --- 0.03861 0.05291 0.05312 0.09614 0.09627 Eigenvalues --- 0.12994 0.13011 0.15861 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16069 0.21813 0.21974 Eigenvalues --- 0.22000 0.26495 0.28756 0.30870 0.34232 Eigenvalues --- 0.35085 0.35207 0.35218 0.36205 0.36342 Eigenvalues --- 0.36652 0.36783 0.36796 0.36986 0.37961 Eigenvalues --- 0.62958 0.62982 RFO step: Lambda=-1.09745822D-04 EMin= 2.54523578D-03 Quartic linear search produced a step of -0.23636. Iteration 1 RMS(Cart)= 0.01519322 RMS(Int)= 0.00006540 Iteration 2 RMS(Cart)= 0.00006510 RMS(Int)= 0.00005341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005341 ClnCor: largest displacement from symmetrization is 1.12D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48800 -0.00001 -0.00034 0.00041 0.00007 2.48808 R2 2.03430 0.00025 0.00028 0.00016 0.00045 2.03475 R3 2.85491 0.00292 0.00182 0.00494 0.00676 2.86167 R4 2.02737 -0.00043 -0.00040 -0.00038 -0.00078 2.02658 R5 2.02816 0.00006 0.00014 -0.00005 0.00009 2.02825 R6 2.48800 -0.00001 -0.00034 0.00041 0.00007 2.48808 R7 2.03430 0.00025 0.00028 0.00016 0.00045 2.03475 R8 2.85491 0.00292 0.00182 0.00494 0.00676 2.86167 R9 2.02737 -0.00043 -0.00040 -0.00038 -0.00078 2.02658 R10 2.02816 0.00006 0.00014 -0.00005 0.00009 2.02825 R11 2.05628 -0.00109 -0.00021 -0.00210 -0.00232 2.05396 R12 2.05408 -0.00025 -0.00020 -0.00029 -0.00049 2.05359 R13 2.89796 0.00122 0.00257 0.00003 0.00260 2.90055 R14 2.05628 -0.00109 -0.00021 -0.00210 -0.00232 2.05396 R15 2.05408 -0.00025 -0.00020 -0.00029 -0.00049 2.05359 A1 2.07862 -0.00164 -0.00088 -0.00582 -0.00669 2.07193 A2 2.21530 0.00134 0.00077 0.00367 0.00444 2.21974 A3 1.98926 0.00030 0.00007 0.00218 0.00225 1.99151 A4 2.14233 0.00056 -0.00076 0.00362 0.00287 2.14520 A5 2.11532 -0.00025 -0.00011 -0.00106 -0.00116 2.11415 A6 2.02551 -0.00031 0.00085 -0.00254 -0.00168 2.02383 A7 2.07862 -0.00164 -0.00088 -0.00582 -0.00669 2.07193 A8 2.21530 0.00134 0.00077 0.00367 0.00444 2.21974 A9 1.98926 0.00030 0.00007 0.00218 0.00225 1.99151 A10 2.14233 0.00056 -0.00076 0.00362 0.00287 2.14520 A11 2.11532 -0.00025 -0.00011 -0.00106 -0.00116 2.11415 A12 2.02551 -0.00031 0.00085 -0.00254 -0.00168 2.02383 A13 1.89344 -0.00126 -0.00474 0.00191 -0.00293 1.89052 A14 1.89184 -0.00099 0.00318 -0.00614 -0.00283 1.88901 A15 1.99323 0.00378 0.00912 0.00238 0.01155 2.00479 A16 1.86110 0.00067 -0.00252 0.00298 0.00047 1.86157 A17 1.90898 -0.00106 -0.00572 0.00342 -0.00236 1.90663 A18 1.91060 -0.00131 -0.00030 -0.00447 -0.00458 1.90603 A19 1.99323 0.00378 0.00912 0.00238 0.01155 2.00479 A20 1.89344 -0.00126 -0.00474 0.00191 -0.00293 1.89052 A21 1.89184 -0.00099 0.00318 -0.00614 -0.00283 1.88901 A22 1.90898 -0.00106 -0.00572 0.00342 -0.00236 1.90663 A23 1.91060 -0.00131 -0.00030 -0.00447 -0.00458 1.90603 A24 1.86110 0.00067 -0.00252 0.00298 0.00047 1.86157 D1 -3.13638 -0.00027 -0.00584 -0.00011 -0.00594 3.14086 D2 -0.00293 0.00019 0.00042 0.00236 0.00279 -0.00014 D3 0.00142 -0.00013 -0.00998 0.01213 0.00214 0.00356 D4 3.13487 0.00033 -0.00371 0.01460 0.01088 -3.13744 D5 -2.13363 -0.00029 -0.00172 -0.00073 -0.00245 -2.13609 D6 2.13509 0.00011 0.00210 -0.00200 0.00002 2.13511 D7 0.00028 -0.00003 -0.00658 0.00671 0.00019 0.00047 D8 1.00434 -0.00016 -0.00568 0.01097 0.00530 1.00964 D9 -1.01012 0.00024 -0.00187 0.00970 0.00777 -1.00235 D10 3.13825 0.00010 -0.01054 0.01841 0.00794 -3.13699 D11 -3.13638 -0.00027 -0.00584 -0.00011 -0.00594 3.14086 D12 -0.00293 0.00019 0.00042 0.00236 0.00279 -0.00014 D13 0.00142 -0.00013 -0.00998 0.01213 0.00214 0.00356 D14 3.13487 0.00033 -0.00371 0.01460 0.01088 -3.13744 D15 0.00028 -0.00003 -0.00658 0.00671 0.00019 0.00047 D16 -2.13363 -0.00029 -0.00172 -0.00073 -0.00245 -2.13609 D17 2.13509 0.00011 0.00210 -0.00200 0.00002 2.13511 D18 3.13825 0.00010 -0.01054 0.01841 0.00794 -3.13699 D19 1.00434 -0.00016 -0.00568 0.01097 0.00530 1.00964 D20 -1.01012 0.00024 -0.00187 0.00970 0.00777 -1.00235 D21 -3.13653 0.00008 -0.00120 0.00951 0.00824 -3.12829 D22 -1.01114 0.00027 -0.00547 0.01618 0.01069 -1.00044 D23 1.02214 -0.00028 -0.01181 0.01917 0.00733 1.02947 D24 -1.01114 0.00027 -0.00547 0.01618 0.01069 -1.00044 D25 1.11426 0.00045 -0.00975 0.02285 0.01315 1.12740 D26 -3.13566 -0.00009 -0.01609 0.02584 0.00979 -3.12587 D27 1.02214 -0.00028 -0.01181 0.01917 0.00733 1.02947 D28 -3.13566 -0.00009 -0.01609 0.02584 0.00979 -3.12587 D29 -1.10238 -0.00063 -0.02242 0.02883 0.00643 -1.09596 Item Value Threshold Converged? Maximum Force 0.003778 0.000450 NO RMS Force 0.001041 0.000300 NO Maximum Displacement 0.045286 0.001800 NO RMS Displacement 0.015171 0.001200 NO Predicted change in Energy=-1.120254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262312 1.632608 -0.038665 2 6 0 -1.152543 1.337113 -0.962622 3 1 0 -1.598613 0.366023 -1.052588 4 1 0 -1.474184 2.069921 -1.677829 5 6 0 0.267586 -1.634592 2.078530 6 6 0 1.145653 -1.334520 3.012595 7 1 0 1.585369 -0.361038 3.107842 8 1 0 1.463963 -2.066075 3.730571 9 1 0 0.142597 2.629922 -0.010617 10 1 0 -0.130503 -2.634474 2.044813 11 6 0 0.289829 0.710709 1.028311 12 1 0 0.090431 1.154845 2.000089 13 1 0 1.370354 0.672745 0.918913 14 6 0 -0.271051 -0.717777 1.000330 15 1 0 -1.353269 -0.679563 1.093668 16 1 0 -0.057342 -1.166911 0.034126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316633 0.000000 3 H 2.101898 1.072422 0.000000 4 H 2.084883 1.073305 1.819252 0.000000 5 C 3.929110 4.482901 4.158012 5.555846 0.000000 6 C 4.482901 5.312408 5.191200 6.360334 1.316633 7 H 4.158012 5.191200 5.289192 6.178437 2.101898 8 H 5.555846 6.360334 6.178437 7.415522 2.084883 9 H 1.076742 2.062778 3.040190 2.388970 4.750394 10 H 4.750394 5.085542 4.555461 6.147754 1.076742 11 C 1.514330 2.537052 2.831107 3.504625 2.569804 12 H 2.123488 3.218052 3.576863 4.100301 2.796158 13 H 2.122238 3.216608 3.577103 4.097142 2.807956 14 C 2.569804 2.975362 2.674232 4.048620 1.514330 15 H 2.796158 2.887144 2.399971 3.905827 2.123488 16 H 2.807956 2.909142 2.430298 3.926234 2.122238 6 7 8 9 10 6 C 0.000000 7 H 1.072422 0.000000 8 H 1.073305 1.819252 0.000000 9 H 5.085542 4.555461 6.147754 0.000000 10 H 2.062778 3.040190 2.388970 5.658024 0.000000 11 C 2.975362 2.674232 4.048620 2.187333 3.521392 12 H 2.887144 2.399971 3.905827 2.494295 3.796018 13 H 2.909142 2.430298 3.926234 2.490373 3.802357 14 C 2.537052 2.831107 3.504625 3.521392 2.187333 15 H 3.218052 3.576863 4.100301 3.796018 2.494295 16 H 3.216608 3.577103 4.097142 3.802357 2.490373 11 12 13 14 15 11 C 0.000000 12 H 1.086908 0.000000 13 H 1.086712 1.743434 0.000000 14 C 1.534907 2.153346 2.152763 0.000000 15 H 2.153346 2.504181 3.045882 1.086908 0.000000 16 H 2.152763 3.045882 2.491084 1.086712 1.743434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410312 1.921229 -0.000603 2 6 0 1.723098 2.021473 -0.008835 3 1 0 2.372625 1.168135 -0.013136 4 1 0 2.206445 2.979781 -0.011090 5 6 0 -0.410312 -1.921229 -0.000603 6 6 0 -1.723098 -2.021473 -0.008835 7 1 0 -2.372625 -1.168135 -0.013136 8 1 0 -2.206445 -2.979781 -0.011090 9 1 0 -0.177357 2.823447 0.004013 10 1 0 0.177357 -2.823447 0.004013 11 6 0 -0.410312 0.648559 0.008538 12 1 0 -1.065185 0.658111 -0.858883 13 1 0 -1.053252 0.664857 0.884498 14 6 0 0.410312 -0.648559 0.008538 15 1 0 1.065185 -0.658111 -0.858883 16 1 0 1.053252 -0.664857 0.884498 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3714379 1.6733701 1.4850139 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1078010995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.689061953 A.U. after 10 cycles Convg = 0.4492D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128810 -0.000174145 -0.000310589 2 6 0.000167460 -0.000119390 0.000276519 3 1 0.000012200 -0.000118382 -0.000021838 4 1 -0.000092142 0.000080974 0.000022998 5 6 0.000365068 -0.000011731 -0.000099859 6 6 -0.000186467 0.000126543 -0.000260723 7 1 0.000069558 0.000087612 -0.000046108 8 1 -0.000062558 -0.000022751 0.000105569 9 1 0.000003000 0.000046550 0.000112091 10 1 -0.000120528 -0.000002317 -0.000014416 11 6 -0.000013191 0.000044029 0.000336644 12 1 -0.000077023 0.000024032 -0.000161091 13 1 0.000079074 -0.000027008 0.000105970 14 6 -0.000324671 0.000083129 -0.000055856 15 1 0.000129209 -0.000043673 0.000117722 16 1 -0.000077797 0.000026527 -0.000107031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365068 RMS 0.000140418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000456099 RMS 0.000151276 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.22D-05 DEPred=-1.12D-04 R= 8.23D-01 SS= 1.41D+00 RLast= 4.57D-02 DXNew= 8.4853D-01 1.3701D-01 Trust test= 8.23D-01 RLast= 4.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00570 0.00578 0.01674 0.01707 Eigenvalues --- 0.03189 0.03202 0.03202 0.03257 0.03605 Eigenvalues --- 0.03801 0.05286 0.05302 0.09709 0.09722 Eigenvalues --- 0.13059 0.13070 0.15738 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16048 0.21990 0.21994 Eigenvalues --- 0.22000 0.27068 0.28776 0.30870 0.34728 Eigenvalues --- 0.35085 0.35138 0.35218 0.36324 0.36342 Eigenvalues --- 0.36587 0.36783 0.36793 0.36986 0.39679 Eigenvalues --- 0.62982 0.63077 RFO step: Lambda=-1.93944743D-05 EMin= 2.73694678D-03 Quartic linear search produced a step of -0.14974. Iteration 1 RMS(Cart)= 0.01853487 RMS(Int)= 0.00007080 Iteration 2 RMS(Cart)= 0.00016139 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 ClnCor: largest displacement from symmetrization is 9.11D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48808 -0.00022 -0.00001 -0.00025 -0.00026 2.48781 R2 2.03475 0.00005 -0.00007 0.00019 0.00012 2.03487 R3 2.86167 -0.00031 -0.00101 0.00062 -0.00040 2.86127 R4 2.02658 0.00010 0.00012 0.00006 0.00018 2.02677 R5 2.02825 0.00007 -0.00001 0.00016 0.00015 2.02840 R6 2.48808 -0.00022 -0.00001 -0.00025 -0.00026 2.48781 R7 2.03475 0.00005 -0.00007 0.00019 0.00012 2.03487 R8 2.86167 -0.00031 -0.00101 0.00062 -0.00040 2.86127 R9 2.02658 0.00010 0.00012 0.00006 0.00018 2.02677 R10 2.02825 0.00007 -0.00001 0.00016 0.00015 2.02840 R11 2.05396 -0.00012 0.00035 -0.00077 -0.00042 2.05354 R12 2.05359 0.00007 0.00007 0.00005 0.00013 2.05372 R13 2.90055 -0.00014 -0.00039 0.00009 -0.00029 2.90026 R14 2.05396 -0.00012 0.00035 -0.00077 -0.00042 2.05354 R15 2.05359 0.00007 0.00007 0.00005 0.00013 2.05372 A1 2.07193 0.00026 0.00100 -0.00035 0.00065 2.07258 A2 2.21974 -0.00037 -0.00067 -0.00040 -0.00106 2.21868 A3 1.99151 0.00011 -0.00034 0.00076 0.00042 1.99193 A4 2.14520 -0.00003 -0.00043 0.00048 0.00005 2.14525 A5 2.11415 0.00001 0.00017 -0.00021 -0.00004 2.11412 A6 2.02383 0.00002 0.00025 -0.00027 -0.00001 2.02382 A7 2.07193 0.00026 0.00100 -0.00035 0.00065 2.07258 A8 2.21974 -0.00037 -0.00067 -0.00040 -0.00106 2.21868 A9 1.99151 0.00011 -0.00034 0.00076 0.00042 1.99193 A10 2.14520 -0.00003 -0.00043 0.00048 0.00005 2.14525 A11 2.11415 0.00001 0.00017 -0.00021 -0.00004 2.11412 A12 2.02383 0.00002 0.00025 -0.00027 -0.00001 2.02382 A13 1.89052 0.00011 0.00044 -0.00047 -0.00003 1.89049 A14 1.88901 0.00016 0.00042 -0.00004 0.00038 1.88939 A15 2.00479 -0.00046 -0.00173 0.00045 -0.00128 2.00351 A16 1.86157 -0.00006 -0.00007 0.00050 0.00044 1.86200 A17 1.90663 0.00014 0.00035 -0.00003 0.00032 1.90695 A18 1.90603 0.00013 0.00069 -0.00040 0.00028 1.90631 A19 2.00479 -0.00046 -0.00173 0.00045 -0.00128 2.00351 A20 1.89052 0.00011 0.00044 -0.00047 -0.00003 1.89049 A21 1.88901 0.00016 0.00042 -0.00004 0.00038 1.88939 A22 1.90663 0.00014 0.00035 -0.00003 0.00032 1.90695 A23 1.90603 0.00013 0.00069 -0.00040 0.00028 1.90631 A24 1.86157 -0.00006 -0.00007 0.00050 0.00044 1.86200 D1 3.14086 0.00000 0.00089 -0.00017 0.00072 3.14158 D2 -0.00014 -0.00005 -0.00042 0.00046 0.00004 -0.00010 D3 0.00356 -0.00009 -0.00032 -0.00274 -0.00306 0.00050 D4 -3.13744 -0.00013 -0.00163 -0.00212 -0.00374 -3.14118 D5 -2.13609 0.00006 0.00037 -0.00185 -0.00148 -2.13756 D6 2.13511 -0.00002 0.00000 -0.00217 -0.00217 2.13294 D7 0.00047 0.00001 -0.00003 -0.00193 -0.00196 -0.00149 D8 1.00964 -0.00003 -0.00079 -0.00431 -0.00511 1.00453 D9 -1.00235 -0.00010 -0.00116 -0.00464 -0.00581 -1.00816 D10 -3.13699 -0.00008 -0.00119 -0.00440 -0.00559 3.14060 D11 3.14086 0.00000 0.00089 -0.00017 0.00072 3.14158 D12 -0.00014 -0.00005 -0.00042 0.00046 0.00004 -0.00010 D13 0.00356 -0.00009 -0.00032 -0.00274 -0.00306 0.00050 D14 -3.13744 -0.00013 -0.00163 -0.00212 -0.00374 -3.14118 D15 0.00047 0.00001 -0.00003 -0.00193 -0.00196 -0.00149 D16 -2.13609 0.00006 0.00037 -0.00185 -0.00148 -2.13756 D17 2.13511 -0.00002 0.00000 -0.00217 -0.00217 2.13294 D18 -3.13699 -0.00008 -0.00119 -0.00440 -0.00559 3.14060 D19 1.00964 -0.00003 -0.00079 -0.00431 -0.00511 1.00453 D20 -1.00235 -0.00010 -0.00116 -0.00464 -0.00581 -1.00816 D21 -3.12829 -0.00004 -0.00123 -0.02439 -0.02563 3.12927 D22 -1.00044 -0.00011 -0.00160 -0.02471 -0.02631 -1.02675 D23 1.02947 -0.00002 -0.00110 -0.02435 -0.02545 1.00402 D24 -1.00044 -0.00011 -0.00160 -0.02471 -0.02631 -1.02675 D25 1.12740 -0.00017 -0.00197 -0.02503 -0.02700 1.10041 D26 -3.12587 -0.00009 -0.00147 -0.02467 -0.02614 3.13118 D27 1.02947 -0.00002 -0.00110 -0.02435 -0.02545 1.00402 D28 -3.12587 -0.00009 -0.00147 -0.02467 -0.02614 3.13118 D29 -1.09596 -0.00001 -0.00096 -0.02431 -0.02527 -1.12123 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.046066 0.001800 NO RMS Displacement 0.018538 0.001200 NO Predicted change in Energy=-1.163678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260840 1.632047 -0.038166 2 6 0 -1.138524 1.330738 -0.971998 3 1 0 -1.579784 0.357620 -1.064875 4 1 0 -1.454729 2.060695 -1.692643 5 6 0 0.267498 -1.634552 2.076880 6 6 0 1.158060 -1.338091 3.000009 7 1 0 1.601690 -0.365865 3.090917 8 1 0 1.482972 -2.071324 3.713418 9 1 0 0.139757 2.631076 -0.006852 10 1 0 -0.134652 -2.632997 2.046857 11 6 0 0.278101 0.715012 1.039402 12 1 0 0.066845 1.163354 2.006484 13 1 0 1.359911 0.675791 0.943291 14 6 0 -0.283953 -0.712810 1.009708 15 1 0 -1.364724 -0.674884 1.116395 16 1 0 -0.081662 -1.156873 0.038639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316494 0.000000 3 H 2.101882 1.072518 0.000000 4 H 2.084803 1.073383 1.819394 0.000000 5 C 3.927242 4.479453 4.153532 5.552497 0.000000 6 C 4.479453 5.307898 5.185992 6.356051 1.316494 7 H 4.153532 5.185992 5.283542 6.173519 2.101882 8 H 5.552497 6.356051 6.173519 7.411421 2.084803 9 H 1.076809 2.063101 3.040532 2.389479 4.749088 10 H 4.749088 5.082562 4.551381 6.144688 1.076809 11 C 1.514121 2.536074 2.829743 3.503945 2.568449 12 H 2.123121 3.217496 3.576848 4.099262 2.805975 13 H 2.122385 3.215504 3.574321 4.097353 2.795725 14 C 2.568449 2.972127 2.670000 4.045460 1.514121 15 H 2.805975 2.904319 2.422861 3.922012 2.123121 16 H 2.795725 2.885577 2.399126 3.903254 2.122385 6 7 8 9 10 6 C 0.000000 7 H 1.072518 0.000000 8 H 1.073383 1.819394 0.000000 9 H 5.082562 4.551381 6.144688 0.000000 10 H 2.063101 3.040532 2.389479 5.657161 0.000000 11 C 2.972127 2.670000 4.045460 2.187483 3.520581 12 H 2.904319 2.422861 3.922012 2.492597 3.801909 13 H 2.885577 2.399126 3.903254 2.492927 3.794687 14 C 2.536074 2.829743 3.503945 3.520581 2.187483 15 H 3.217496 3.576848 4.099262 3.801909 2.492597 16 H 3.215504 3.574321 4.097353 3.794687 2.492927 11 12 13 14 15 11 C 0.000000 12 H 1.086686 0.000000 13 H 1.086780 1.743593 0.000000 14 C 1.534752 2.153279 2.152885 0.000000 15 H 2.153279 2.494146 3.045968 1.086686 0.000000 16 H 2.152885 3.045968 2.501037 1.086780 1.743593 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410674 1.920197 0.000134 2 6 0 -1.723488 2.018176 -0.008583 3 1 0 -2.371665 1.163683 -0.010186 4 1 0 -2.208458 2.975736 -0.014475 5 6 0 0.410674 -1.920197 0.000134 6 6 0 1.723488 -2.018176 -0.008583 7 1 0 2.371665 -1.163683 -0.010186 8 1 0 2.208458 -2.975736 -0.014475 9 1 0 0.176090 2.823094 0.001185 10 1 0 -0.176090 -2.823094 0.001185 11 6 0 0.410674 0.648238 0.008600 12 1 0 1.055613 0.663982 0.883067 13 1 0 1.063089 0.658512 -0.860502 14 6 0 -0.410674 -0.648238 0.008600 15 1 0 -1.055613 -0.663982 0.883067 16 1 0 -1.063089 -0.658512 -0.860502 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3625201 1.6760238 1.4869546 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1767703514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.689067321 A.U. after 12 cycles Convg = 0.5672D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051570 0.000042130 0.000026962 2 6 -0.000023578 -0.000025818 0.000036820 3 1 -0.000008168 0.000002462 0.000017563 4 1 -0.000005554 0.000004622 -0.000018664 5 6 -0.000046484 -0.000005226 0.000054527 6 6 -0.000024952 0.000044083 0.000003512 7 1 -0.000017691 0.000007270 0.000003927 8 1 0.000014523 -0.000007998 0.000011210 9 1 0.000003447 -0.000016036 0.000031162 10 1 -0.000021365 0.000022779 -0.000016271 11 6 0.000117993 -0.000010538 -0.000106213 12 1 0.000020147 -0.000018088 0.000057275 13 1 -0.000027833 0.000017067 -0.000013059 14 6 0.000111474 -0.000075825 -0.000084491 15 1 -0.000042681 0.000026569 -0.000038548 16 1 0.000002289 -0.000007453 0.000034288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117993 RMS 0.000040991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000130542 RMS 0.000036095 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.37D-06 DEPred=-1.16D-05 R= 4.61D-01 Trust test= 4.61D-01 RLast= 7.96D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00438 0.00570 0.00642 0.01655 0.01674 Eigenvalues --- 0.03156 0.03202 0.03202 0.03259 0.03702 Eigenvalues --- 0.03808 0.05251 0.05287 0.09698 0.09708 Eigenvalues --- 0.13026 0.13051 0.15620 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16052 0.21846 0.21989 Eigenvalues --- 0.22000 0.26945 0.28716 0.30870 0.34506 Eigenvalues --- 0.35085 0.35160 0.35218 0.36322 0.36342 Eigenvalues --- 0.36542 0.36783 0.36790 0.36986 0.39765 Eigenvalues --- 0.62971 0.62982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.29019146D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63927 0.36073 Iteration 1 RMS(Cart)= 0.00911263 RMS(Int)= 0.00001690 Iteration 2 RMS(Cart)= 0.00004053 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 2.27D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48781 0.00000 0.00009 -0.00012 -0.00003 2.48779 R2 2.03487 -0.00001 -0.00005 0.00004 -0.00001 2.03487 R3 2.86127 -0.00003 0.00014 -0.00024 -0.00009 2.86118 R4 2.02677 0.00000 -0.00007 0.00007 0.00000 2.02677 R5 2.02840 0.00002 -0.00005 0.00009 0.00004 2.02844 R6 2.48781 0.00000 0.00009 -0.00012 -0.00003 2.48779 R7 2.03487 -0.00001 -0.00005 0.00004 -0.00001 2.03487 R8 2.86127 -0.00003 0.00014 -0.00024 -0.00009 2.86118 R9 2.02677 0.00000 -0.00007 0.00007 0.00000 2.02677 R10 2.02840 0.00002 -0.00005 0.00009 0.00004 2.02844 R11 2.05354 0.00004 0.00015 -0.00010 0.00006 2.05360 R12 2.05372 -0.00003 -0.00005 0.00001 -0.00004 2.05368 R13 2.90026 0.00001 0.00011 -0.00004 0.00006 2.90032 R14 2.05354 0.00004 0.00015 -0.00010 0.00006 2.05360 R15 2.05372 -0.00003 -0.00005 0.00001 -0.00004 2.05368 A1 2.07258 0.00006 -0.00023 0.00050 0.00027 2.07284 A2 2.21868 -0.00006 0.00038 -0.00062 -0.00023 2.21845 A3 1.99193 0.00000 -0.00015 0.00012 -0.00003 1.99189 A4 2.14525 -0.00002 -0.00002 -0.00010 -0.00012 2.14513 A5 2.11412 0.00002 0.00001 0.00005 0.00007 2.11418 A6 2.02382 0.00000 0.00000 0.00005 0.00005 2.02387 A7 2.07258 0.00006 -0.00023 0.00050 0.00027 2.07284 A8 2.21868 -0.00006 0.00038 -0.00062 -0.00023 2.21845 A9 1.99193 0.00000 -0.00015 0.00012 -0.00003 1.99189 A10 2.14525 -0.00002 -0.00002 -0.00010 -0.00012 2.14513 A11 2.11412 0.00002 0.00001 0.00005 0.00007 2.11418 A12 2.02382 0.00000 0.00000 0.00005 0.00005 2.02387 A13 1.89049 -0.00001 0.00001 -0.00049 -0.00048 1.89001 A14 1.88939 0.00006 -0.00014 0.00083 0.00069 1.89008 A15 2.00351 -0.00005 0.00046 -0.00045 0.00001 2.00352 A16 1.86200 -0.00001 -0.00016 0.00004 -0.00012 1.86188 A17 1.90695 0.00000 -0.00012 -0.00032 -0.00043 1.90651 A18 1.90631 0.00002 -0.00010 0.00043 0.00032 1.90664 A19 2.00351 -0.00005 0.00046 -0.00045 0.00001 2.00352 A20 1.89049 -0.00001 0.00001 -0.00049 -0.00048 1.89001 A21 1.88939 0.00006 -0.00014 0.00083 0.00069 1.89008 A22 1.90695 0.00000 -0.00012 -0.00032 -0.00043 1.90651 A23 1.90631 0.00002 -0.00010 0.00043 0.00032 1.90664 A24 1.86200 -0.00001 -0.00016 0.00004 -0.00012 1.86188 D1 3.14158 0.00003 -0.00026 0.00070 0.00044 -3.14117 D2 -0.00010 0.00002 -0.00001 0.00044 0.00042 0.00032 D3 0.00050 0.00000 0.00110 -0.00180 -0.00070 -0.00019 D4 -3.14118 -0.00001 0.00135 -0.00206 -0.00071 3.14129 D5 -2.13756 0.00004 0.00053 0.00157 0.00210 -2.13546 D6 2.13294 0.00003 0.00078 0.00135 0.00213 2.13507 D7 -0.00149 0.00000 0.00071 0.00048 0.00119 -0.00030 D8 1.00453 0.00003 0.00184 -0.00083 0.00101 1.00554 D9 -1.00816 0.00001 0.00209 -0.00105 0.00104 -1.00712 D10 3.14060 -0.00002 0.00202 -0.00192 0.00009 3.14069 D11 3.14158 0.00003 -0.00026 0.00070 0.00044 -3.14117 D12 -0.00010 0.00002 -0.00001 0.00044 0.00042 0.00032 D13 0.00050 0.00000 0.00110 -0.00180 -0.00070 -0.00019 D14 -3.14118 -0.00001 0.00135 -0.00206 -0.00071 3.14129 D15 -0.00149 0.00000 0.00071 0.00048 0.00119 -0.00030 D16 -2.13756 0.00004 0.00053 0.00157 0.00210 -2.13546 D17 2.13294 0.00003 0.00078 0.00135 0.00213 2.13507 D18 3.14060 -0.00002 0.00202 -0.00192 0.00009 3.14069 D19 1.00453 0.00003 0.00184 -0.00083 0.00101 1.00554 D20 -1.00816 0.00001 0.00209 -0.00105 0.00104 -1.00712 D21 3.12927 0.00013 0.00924 0.00356 0.01281 -3.14111 D22 -1.02675 0.00008 0.00949 0.00237 0.01186 -1.01489 D23 1.00402 0.00007 0.00918 0.00247 0.01165 1.01568 D24 -1.02675 0.00008 0.00949 0.00237 0.01186 -1.01489 D25 1.10041 0.00003 0.00974 0.00117 0.01091 1.11132 D26 3.13118 0.00002 0.00943 0.00128 0.01071 -3.14130 D27 1.00402 0.00007 0.00918 0.00247 0.01165 1.01568 D28 3.13118 0.00002 0.00943 0.00128 0.01071 -3.14130 D29 -1.12123 0.00002 0.00912 0.00139 0.01050 -1.11072 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.021393 0.001800 NO RMS Displacement 0.009113 0.001200 NO Predicted change in Energy=-3.425947D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260603 1.632055 -0.038193 2 6 0 -1.144720 1.332970 -0.966635 3 1 0 -1.586672 0.360075 -1.058577 4 1 0 -1.465838 2.064566 -1.683467 5 6 0 0.267541 -1.634666 2.076674 6 6 0 1.151711 -1.335602 3.005072 7 1 0 1.594338 -0.362960 3.096454 8 1 0 1.472041 -2.066900 3.722559 9 1 0 0.140186 2.631003 -0.006890 10 1 0 -0.134548 -2.633125 2.046452 11 6 0 0.284775 0.712517 1.033919 12 1 0 0.078166 1.158482 2.003134 13 1 0 1.366102 0.673911 0.932485 14 6 0 -0.277343 -0.715314 1.004152 15 1 0 -1.358648 -0.676559 1.105287 16 1 0 -0.070522 -1.161517 0.035041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316480 0.000000 3 H 2.101803 1.072521 0.000000 4 H 2.084846 1.073405 1.819444 0.000000 5 C 3.927221 4.479183 4.152939 5.552259 0.000000 6 C 4.479183 5.307478 5.185297 6.355714 1.316480 7 H 4.152939 5.185297 5.282602 6.172941 2.101803 8 H 5.552259 6.355714 6.172941 7.411159 2.084846 9 H 1.076806 2.063246 3.040592 2.389786 4.749042 10 H 4.749042 5.082229 4.550727 6.144342 1.076806 11 C 1.514071 2.535870 2.829323 3.503837 2.568443 12 H 2.122747 3.216430 3.575363 4.098288 2.800526 13 H 2.122834 3.216402 3.575150 4.098416 2.800988 14 C 2.568443 2.971836 2.669392 4.045188 1.514071 15 H 2.800526 2.894276 2.410169 3.911829 2.122747 16 H 2.800988 2.894775 2.410385 3.912517 2.122834 6 7 8 9 10 6 C 0.000000 7 H 1.072521 0.000000 8 H 1.073405 1.819444 0.000000 9 H 5.082229 4.550727 6.144342 0.000000 10 H 2.063246 3.040592 2.389786 5.657097 0.000000 11 C 2.971836 2.669392 4.045188 2.187414 3.520565 12 H 2.894276 2.410169 3.911829 2.492461 3.797817 13 H 2.894775 2.410385 3.912517 2.493091 3.798600 14 C 2.535870 2.829323 3.503837 3.520565 2.187414 15 H 3.216430 3.575363 4.098288 3.797817 2.492461 16 H 3.216402 3.575150 4.098416 3.798600 2.493091 11 12 13 14 15 11 C 0.000000 12 H 1.086716 0.000000 13 H 1.086760 1.743525 0.000000 14 C 1.534784 2.153013 2.153136 0.000000 15 H 2.153013 2.497587 3.045964 1.086716 0.000000 16 H 2.153136 3.045964 2.497617 1.086760 1.743525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553851 1.883883 -0.000094 2 6 0 0.553851 2.595300 -0.000058 3 1 0 1.530712 2.152532 0.000399 4 1 0 0.524317 3.668298 -0.000592 5 6 0 0.553851 -1.883883 -0.000094 6 6 0 -0.553851 -2.595300 -0.000058 7 1 0 -1.530712 -2.152532 0.000399 8 1 0 -0.524317 -3.668298 -0.000592 9 1 0 -1.499948 2.398091 -0.000974 10 1 0 1.499948 -2.398091 -0.000974 11 6 0 -0.669936 0.374268 0.000240 12 1 0 -1.246456 0.076370 -0.871443 13 1 0 -1.246453 0.076665 0.872082 14 6 0 0.669936 -0.374268 0.000240 15 1 0 1.246456 -0.076370 -0.871443 16 1 0 1.246453 -0.076665 0.872082 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3622656 1.6762745 1.4871052 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1834821166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.689070623 A.U. after 12 cycles Convg = 0.5705D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031517 0.000023033 0.000034827 2 6 -0.000010411 -0.000007987 -0.000013595 3 1 0.000007186 0.000004306 -0.000008161 4 1 -0.000003707 -0.000006211 -0.000005254 5 6 -0.000043938 0.000005365 0.000027882 6 6 0.000014660 0.000006388 0.000010063 7 1 0.000006292 -0.000009379 -0.000003040 8 1 0.000006978 0.000004980 0.000002535 9 1 0.000018885 -0.000023219 -0.000011732 10 1 0.000021909 0.000007866 -0.000022170 11 6 0.000048915 -0.000009785 0.000012872 12 1 -0.000003338 0.000009819 0.000017178 13 1 -0.000008621 -0.000003632 0.000000985 14 6 -0.000003181 -0.000007427 -0.000050881 15 1 -0.000019922 -0.000001065 0.000002152 16 1 -0.000000191 0.000006948 0.000006338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050881 RMS 0.000017665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000035677 RMS 0.000011445 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.30D-06 DEPred=-3.43D-06 R= 9.64D-01 SS= 1.41D+00 RLast= 3.47D-02 DXNew= 8.4853D-01 1.0416D-01 Trust test= 9.64D-01 RLast= 3.47D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00445 0.00570 0.00631 0.01674 0.01821 Eigenvalues --- 0.03192 0.03202 0.03202 0.03270 0.03808 Eigenvalues --- 0.03821 0.05197 0.05287 0.09698 0.09704 Eigenvalues --- 0.12979 0.13051 0.15481 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.21989 0.22000 Eigenvalues --- 0.22066 0.26565 0.28663 0.30870 0.34450 Eigenvalues --- 0.35085 0.35119 0.35218 0.36340 0.36342 Eigenvalues --- 0.36514 0.36767 0.36783 0.36986 0.39453 Eigenvalues --- 0.62982 0.63132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.52850856D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88197 0.07522 0.04281 Iteration 1 RMS(Cart)= 0.00037085 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 3.03D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48779 0.00003 0.00001 0.00002 0.00004 2.48782 R2 2.03487 -0.00001 0.00000 -0.00003 -0.00004 2.03483 R3 2.86118 0.00000 0.00003 -0.00001 0.00002 2.86120 R4 2.02677 -0.00001 -0.00001 -0.00001 -0.00002 2.02675 R5 2.02844 0.00000 -0.00001 0.00001 0.00000 2.02844 R6 2.48779 0.00003 0.00001 0.00002 0.00004 2.48782 R7 2.03487 -0.00001 0.00000 -0.00003 -0.00004 2.03483 R8 2.86118 0.00000 0.00003 -0.00001 0.00002 2.86120 R9 2.02677 -0.00001 -0.00001 -0.00001 -0.00002 2.02675 R10 2.02844 0.00000 -0.00001 0.00001 0.00000 2.02844 R11 2.05360 0.00002 0.00001 0.00004 0.00005 2.05364 R12 2.05368 -0.00001 0.00000 -0.00002 -0.00002 2.05366 R13 2.90032 -0.00001 0.00001 -0.00002 -0.00001 2.90031 R14 2.05360 0.00002 0.00001 0.00004 0.00005 2.05364 R15 2.05368 -0.00001 0.00000 -0.00002 -0.00002 2.05366 A1 2.07284 0.00001 -0.00006 0.00010 0.00004 2.07289 A2 2.21845 0.00000 0.00007 -0.00008 -0.00001 2.21844 A3 1.99189 -0.00001 -0.00001 -0.00002 -0.00004 1.99186 A4 2.14513 0.00000 0.00001 -0.00001 0.00000 2.14513 A5 2.11418 0.00001 -0.00001 0.00006 0.00005 2.11423 A6 2.02387 -0.00001 -0.00001 -0.00004 -0.00005 2.02382 A7 2.07284 0.00001 -0.00006 0.00010 0.00004 2.07289 A8 2.21845 0.00000 0.00007 -0.00008 -0.00001 2.21844 A9 1.99189 -0.00001 -0.00001 -0.00002 -0.00004 1.99186 A10 2.14513 0.00000 0.00001 -0.00001 0.00000 2.14513 A11 2.11418 0.00001 -0.00001 0.00006 0.00005 2.11423 A12 2.02387 -0.00001 -0.00001 -0.00004 -0.00005 2.02382 A13 1.89001 0.00001 0.00006 0.00000 0.00006 1.89007 A14 1.89008 0.00001 -0.00010 0.00012 0.00002 1.89010 A15 2.00352 -0.00004 0.00005 -0.00020 -0.00014 2.00338 A16 1.86188 0.00000 0.00000 0.00004 0.00003 1.86191 A17 1.90651 0.00001 0.00004 0.00004 0.00007 1.90659 A18 1.90664 0.00000 -0.00005 0.00002 -0.00003 1.90661 A19 2.00352 -0.00004 0.00005 -0.00020 -0.00014 2.00338 A20 1.89001 0.00001 0.00006 0.00000 0.00006 1.89007 A21 1.89008 0.00001 -0.00010 0.00012 0.00002 1.89010 A22 1.90651 0.00001 0.00004 0.00004 0.00007 1.90659 A23 1.90664 0.00000 -0.00005 0.00002 -0.00003 1.90661 A24 1.86188 0.00000 0.00000 0.00004 0.00003 1.86191 D1 -3.14117 -0.00002 -0.00008 -0.00057 -0.00065 3.14137 D2 0.00032 -0.00001 -0.00005 -0.00032 -0.00038 -0.00005 D3 -0.00019 0.00000 0.00021 0.00001 0.00022 0.00003 D4 3.14129 0.00001 0.00024 0.00025 0.00050 -3.14139 D5 -2.13546 -0.00001 -0.00018 -0.00002 -0.00021 -2.13567 D6 2.13507 -0.00001 -0.00016 -0.00013 -0.00028 2.13479 D7 -0.00030 0.00000 -0.00006 -0.00011 -0.00017 -0.00047 D8 1.00554 0.00001 0.00010 0.00053 0.00063 1.00617 D9 -1.00712 0.00000 0.00013 0.00043 0.00056 -1.00656 D10 3.14069 0.00001 0.00023 0.00045 0.00067 3.14137 D11 -3.14117 -0.00002 -0.00008 -0.00057 -0.00065 3.14137 D12 0.00032 -0.00001 -0.00005 -0.00032 -0.00038 -0.00005 D13 -0.00019 0.00000 0.00021 0.00001 0.00022 0.00003 D14 3.14129 0.00001 0.00024 0.00025 0.00050 -3.14139 D15 -0.00030 0.00000 -0.00006 -0.00011 -0.00017 -0.00047 D16 -2.13546 -0.00001 -0.00018 -0.00002 -0.00021 -2.13567 D17 2.13507 -0.00001 -0.00016 -0.00013 -0.00028 2.13479 D18 3.14069 0.00001 0.00023 0.00045 0.00067 3.14137 D19 1.00554 0.00001 0.00010 0.00053 0.00063 1.00617 D20 -1.00712 0.00000 0.00013 0.00043 0.00056 -1.00656 D21 -3.14111 -0.00001 -0.00041 0.00016 -0.00025 -3.14136 D22 -1.01489 -0.00001 -0.00027 0.00005 -0.00022 -1.01511 D23 1.01568 0.00000 -0.00029 0.00013 -0.00016 1.01552 D24 -1.01489 -0.00001 -0.00027 0.00005 -0.00022 -1.01511 D25 1.11132 0.00000 -0.00013 -0.00006 -0.00019 1.11113 D26 -3.14130 0.00000 -0.00015 0.00002 -0.00013 -3.14142 D27 1.01568 0.00000 -0.00029 0.00013 -0.00016 1.01552 D28 -3.14130 0.00000 -0.00015 0.00002 -0.00013 -3.14142 D29 -1.11072 0.00001 -0.00016 0.00009 -0.00007 -1.11079 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000998 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-5.702916D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0768 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5141 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0725 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0734 -DE/DX = 0.0 ! ! R6 R(5,6) 1.3165 -DE/DX = 0.0 ! ! R7 R(5,10) 1.0768 -DE/DX = 0.0 ! ! R8 R(5,14) 1.5141 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0725 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0734 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0867 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0868 -DE/DX = 0.0 ! ! R13 R(11,14) 1.5348 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0867 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,9) 118.7653 -DE/DX = 0.0 ! ! A2 A(2,1,11) 127.1076 -DE/DX = 0.0 ! ! A3 A(9,1,11) 114.1271 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.9069 -DE/DX = 0.0 ! ! A5 A(1,2,4) 121.1338 -DE/DX = 0.0 ! ! A6 A(3,2,4) 115.9593 -DE/DX = 0.0 ! ! A7 A(6,5,10) 118.7653 -DE/DX = 0.0 ! ! A8 A(6,5,14) 127.1076 -DE/DX = 0.0 ! ! A9 A(10,5,14) 114.1271 -DE/DX = 0.0 ! ! A10 A(5,6,7) 122.9069 -DE/DX = 0.0 ! ! A11 A(5,6,8) 121.1338 -DE/DX = 0.0 ! ! A12 A(7,6,8) 115.9593 -DE/DX = 0.0 ! ! A13 A(1,11,12) 108.2895 -DE/DX = 0.0 ! ! A14 A(1,11,13) 108.2937 -DE/DX = 0.0 ! ! A15 A(1,11,14) 114.7933 -DE/DX = 0.0 ! ! A16 A(12,11,13) 106.6781 -DE/DX = 0.0 ! ! A17 A(12,11,14) 109.2352 -DE/DX = 0.0 ! ! A18 A(13,11,14) 109.2423 -DE/DX = 0.0 ! ! A19 A(5,14,11) 114.7933 -DE/DX = 0.0 ! ! A20 A(5,14,15) 108.2895 -DE/DX = 0.0 ! ! A21 A(5,14,16) 108.2937 -DE/DX = 0.0 ! ! A22 A(11,14,15) 109.2352 -DE/DX = 0.0 ! ! A23 A(11,14,16) 109.2423 -DE/DX = 0.0 ! ! A24 A(15,14,16) 106.6781 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 180.0245 -DE/DX = 0.0 ! ! D2 D(9,1,2,4) 0.0183 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -0.011 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -180.0172 -DE/DX = 0.0 ! ! D5 D(2,1,11,12) -122.3529 -DE/DX = 0.0 ! ! D6 D(2,1,11,13) 122.3305 -DE/DX = 0.0 ! ! D7 D(2,1,11,14) -0.0174 -DE/DX = 0.0 ! ! D8 D(9,1,11,12) 57.613 -DE/DX = 0.0 ! ! D9 D(9,1,11,13) -57.7036 -DE/DX = 0.0 ! ! D10 D(9,1,11,14) 179.9485 -DE/DX = 0.0 ! ! D11 D(10,5,6,7) 180.0245 -DE/DX = 0.0 ! ! D12 D(10,5,6,8) 0.0183 -DE/DX = 0.0 ! ! D13 D(14,5,6,7) -0.011 -DE/DX = 0.0 ! ! D14 D(14,5,6,8) -180.0172 -DE/DX = 0.0 ! ! D15 D(6,5,14,11) -0.0174 -DE/DX = 0.0 ! ! D16 D(6,5,14,15) -122.3529 -DE/DX = 0.0 ! ! D17 D(6,5,14,16) 122.3305 -DE/DX = 0.0 ! ! D18 D(10,5,14,11) 179.9485 -DE/DX = 0.0 ! ! D19 D(10,5,14,15) 57.613 -DE/DX = 0.0 ! ! D20 D(10,5,14,16) -57.7036 -DE/DX = 0.0 ! ! D21 D(1,11,14,5) -179.9721 -DE/DX = 0.0 ! ! D22 D(1,11,14,15) -58.1492 -DE/DX = 0.0 ! ! D23 D(1,11,14,16) 58.194 -DE/DX = 0.0 ! ! D24 D(12,11,14,5) -58.1492 -DE/DX = 0.0 ! ! D25 D(12,11,14,15) 63.6737 -DE/DX = 0.0 ! ! D26 D(12,11,14,16) -179.983 -DE/DX = 0.0 ! ! D27 D(13,11,14,5) 58.194 -DE/DX = 0.0 ! ! D28 D(13,11,14,15) -179.983 -DE/DX = 0.0 ! ! D29 D(13,11,14,16) -63.6398 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260603 1.632055 -0.038193 2 6 0 -1.144720 1.332970 -0.966635 3 1 0 -1.586672 0.360075 -1.058577 4 1 0 -1.465838 2.064566 -1.683467 5 6 0 0.267541 -1.634666 2.076674 6 6 0 1.151711 -1.335602 3.005072 7 1 0 1.594338 -0.362960 3.096454 8 1 0 1.472041 -2.066900 3.722559 9 1 0 0.140186 2.631003 -0.006890 10 1 0 -0.134548 -2.633125 2.046452 11 6 0 0.284775 0.712517 1.033919 12 1 0 0.078166 1.158482 2.003134 13 1 0 1.366102 0.673911 0.932485 14 6 0 -0.277343 -0.715314 1.004152 15 1 0 -1.358648 -0.676559 1.105287 16 1 0 -0.070522 -1.161517 0.035041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316480 0.000000 3 H 2.101803 1.072521 0.000000 4 H 2.084846 1.073405 1.819444 0.000000 5 C 3.927221 4.479183 4.152939 5.552259 0.000000 6 C 4.479183 5.307478 5.185297 6.355714 1.316480 7 H 4.152939 5.185297 5.282602 6.172941 2.101803 8 H 5.552259 6.355714 6.172941 7.411159 2.084846 9 H 1.076806 2.063246 3.040592 2.389786 4.749042 10 H 4.749042 5.082229 4.550727 6.144342 1.076806 11 C 1.514071 2.535870 2.829323 3.503837 2.568443 12 H 2.122747 3.216430 3.575363 4.098288 2.800526 13 H 2.122834 3.216402 3.575150 4.098416 2.800988 14 C 2.568443 2.971836 2.669392 4.045188 1.514071 15 H 2.800526 2.894276 2.410169 3.911829 2.122747 16 H 2.800988 2.894775 2.410385 3.912517 2.122834 6 7 8 9 10 6 C 0.000000 7 H 1.072521 0.000000 8 H 1.073405 1.819444 0.000000 9 H 5.082229 4.550727 6.144342 0.000000 10 H 2.063246 3.040592 2.389786 5.657097 0.000000 11 C 2.971836 2.669392 4.045188 2.187414 3.520565 12 H 2.894276 2.410169 3.911829 2.492461 3.797817 13 H 2.894775 2.410385 3.912517 2.493091 3.798600 14 C 2.535870 2.829323 3.503837 3.520565 2.187414 15 H 3.216430 3.575363 4.098288 3.797817 2.492461 16 H 3.216402 3.575150 4.098416 3.798600 2.493091 11 12 13 14 15 11 C 0.000000 12 H 1.086716 0.000000 13 H 1.086760 1.743525 0.000000 14 C 1.534784 2.153013 2.153136 0.000000 15 H 2.153013 2.497587 3.045964 1.086716 0.000000 16 H 2.153136 3.045964 2.497617 1.086760 1.743525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553851 1.883883 -0.000094 2 6 0 0.553851 2.595300 -0.000058 3 1 0 1.530712 2.152532 0.000399 4 1 0 0.524317 3.668298 -0.000592 5 6 0 0.553851 -1.883883 -0.000094 6 6 0 -0.553851 -2.595300 -0.000058 7 1 0 -1.530712 -2.152532 0.000399 8 1 0 -0.524317 -3.668298 -0.000592 9 1 0 -1.499948 2.398091 -0.000974 10 1 0 1.499948 -2.398091 -0.000974 11 6 0 -0.669936 0.374268 0.000240 12 1 0 -1.246456 0.076370 -0.871443 13 1 0 -1.246453 0.076665 0.872082 14 6 0 0.669936 -0.374268 0.000240 15 1 0 1.246456 -0.076370 -0.871443 16 1 0 1.246453 -0.076665 0.872082 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3622656 1.6762745 1.4871052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05054 -0.97105 -0.88852 Alpha occ. eigenvalues -- -0.76700 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57909 -0.57492 -0.51286 -0.49861 -0.48696 Alpha occ. eigenvalues -- -0.45707 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19333 0.19658 0.27678 0.28661 0.30994 Alpha virt. eigenvalues -- 0.32066 0.33540 0.34754 0.36335 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40719 0.40768 0.52212 0.52839 Alpha virt. eigenvalues -- 0.58769 0.63457 0.89155 0.89315 0.92651 Alpha virt. eigenvalues -- 0.95011 0.98936 0.99536 1.06350 1.08498 Alpha virt. eigenvalues -- 1.08907 1.09258 1.11361 1.12395 1.12934 Alpha virt. eigenvalues -- 1.19937 1.26700 1.27501 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35923 1.39650 1.39909 1.43164 1.46117 Alpha virt. eigenvalues -- 1.48548 1.51029 1.51815 1.63344 1.65238 Alpha virt. eigenvalues -- 1.73450 1.75684 2.00390 2.02913 2.21539 Alpha virt. eigenvalues -- 2.71089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.232699 0.547273 -0.051209 -0.051221 0.003222 0.000025 2 C 0.547273 5.208956 0.399107 0.397394 0.000025 -0.000006 3 H -0.051209 0.399107 0.465830 -0.022278 0.000024 -0.000001 4 H -0.051221 0.397394 -0.022278 0.465045 0.000000 0.000000 5 C 0.003222 0.000025 0.000024 0.000000 5.232699 0.547273 6 C 0.000025 -0.000006 -0.000001 0.000000 0.547273 5.208956 7 H 0.000024 -0.000001 0.000000 0.000000 -0.051209 0.399107 8 H 0.000000 0.000000 0.000000 0.000000 -0.051221 0.397394 9 H 0.404362 -0.044733 0.002247 -0.002738 -0.000038 0.000003 10 H -0.000038 0.000003 0.000004 0.000000 0.404362 -0.044733 11 C 0.277200 -0.070128 -0.002792 0.002532 -0.068912 -0.005771 12 H -0.048094 0.000964 0.000052 -0.000051 -0.000253 0.000900 13 H -0.048088 0.000962 0.000052 -0.000051 -0.000251 0.000896 14 C -0.068912 -0.005771 0.000772 0.000057 0.277200 -0.070128 15 H -0.000253 0.000900 0.000414 -0.000017 -0.048094 0.000964 16 H -0.000251 0.000896 0.000415 -0.000017 -0.048088 0.000962 7 8 9 10 11 12 1 C 0.000024 0.000000 0.404362 -0.000038 0.277200 -0.048094 2 C -0.000001 0.000000 -0.044733 0.000003 -0.070128 0.000964 3 H 0.000000 0.000000 0.002247 0.000004 -0.002792 0.000052 4 H 0.000000 0.000000 -0.002738 0.000000 0.002532 -0.000051 5 C -0.051209 -0.051221 -0.000038 0.404362 -0.068912 -0.000253 6 C 0.399107 0.397394 0.000003 -0.044733 -0.005771 0.000900 7 H 0.465830 -0.022278 0.000004 0.002247 0.000772 0.000414 8 H -0.022278 0.465045 0.000000 -0.002738 0.000057 -0.000017 9 H 0.000004 0.000000 0.462465 0.000000 -0.042500 -0.000716 10 H 0.002247 -0.002738 0.000000 0.462465 0.002376 -0.000004 11 C 0.000772 0.000057 -0.042500 0.002376 5.433056 0.384250 12 H 0.000414 -0.000017 -0.000716 -0.000004 0.384250 0.508642 13 H 0.000415 -0.000017 -0.000713 -0.000004 0.384242 -0.029545 14 C -0.002792 0.002532 0.002376 -0.042500 0.253796 -0.044005 15 H 0.000052 -0.000051 -0.000004 -0.000716 -0.044005 -0.002966 16 H 0.000052 -0.000051 -0.000004 -0.000713 -0.043987 0.003389 13 14 15 16 1 C -0.048088 -0.068912 -0.000253 -0.000251 2 C 0.000962 -0.005771 0.000900 0.000896 3 H 0.000052 0.000772 0.000414 0.000415 4 H -0.000051 0.000057 -0.000017 -0.000017 5 C -0.000251 0.277200 -0.048094 -0.048088 6 C 0.000896 -0.070128 0.000964 0.000962 7 H 0.000415 -0.002792 0.000052 0.000052 8 H -0.000017 0.002532 -0.000051 -0.000051 9 H -0.000713 0.002376 -0.000004 -0.000004 10 H -0.000004 -0.042500 -0.000716 -0.000713 11 C 0.384242 0.253796 -0.044005 -0.043987 12 H -0.029545 -0.044005 -0.002966 0.003389 13 H 0.508639 -0.043987 0.003389 -0.002967 14 C -0.043987 5.433056 0.384250 0.384242 15 H 0.003389 0.384250 0.508642 -0.029545 16 H -0.002967 0.384242 -0.029545 0.508639 Mulliken atomic charges: 1 1 C -0.196739 2 C -0.435841 3 H 0.207362 4 H 0.211345 5 C -0.196739 6 C -0.435841 7 H 0.207362 8 H 0.211345 9 H 0.219990 10 H 0.219990 11 C -0.460184 12 H 0.227039 13 H 0.227027 14 C -0.460184 15 H 0.227039 16 H 0.227027 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023251 2 C -0.017133 5 C 0.023251 6 C -0.017133 11 C -0.006119 14 C -0.006119 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.1558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0010 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9657 YY= -38.2845 ZZ= -42.4110 XY= -0.4644 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9214 YY= 0.6026 ZZ= -3.5240 XY= -0.4644 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0008 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0022 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0189 XYZ= 0.0064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.4680 YYYY= -837.8050 ZZZZ= -56.6999 XXXY= -14.0279 XXXZ= 0.0000 YYYX= -10.4554 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -168.0991 XXZZ= -37.8653 YYZZ= -184.4739 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.8058 N-N= 2.171834821166D+02 E-N=-9.725131016418D+02 KE= 2.312756258797D+02 Symmetry A KE= 1.169602748148D+02 Symmetry B KE= 1.143153510649D+02 1|1|UNPC-WINLOVELACE|FOpt|RHF|3-21G|C6H10|KEIR|24-Nov-2013|0||# opt hf /3-21g geom=connectivity||anti3 HF opt||0,1|C,-0.2606027651,1.63205462 45,-0.0381931547|C,-1.1447200694,1.3329703433,-0.9666346652|H,-1.58667 20694,0.3600747048,-1.0585773026|H,-1.465838225,2.0645659176,-1.683467 0027|C,0.2675409332,-1.634665878,2.0766744696|C,1.1517111498,-1.335601 5109,3.005072006|H,1.5943382936,-0.3629599699,3.0964535499|H,1.4720410 291,-2.0669004091,3.7225594583|H,0.1401860024,2.6310033812,-0.00689019 18|H,-0.1345480074,-2.6331253009,2.0464520447|C,0.2847750884,0.7125166 639,1.0339191399|H,0.0781657315,1.1584822793,2.0031343924|H,1.36610188 95,0.6739114463,0.9324850681|C,-0.2773429387,-0.7153138326,1.004151640 3|H,-1.3586480457,-0.6765592482,1.1052867476|H,-0.0705217595,-1.161516 7012,0.0350412831||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6890706| RMSD=5.705e-009|RMSF=1.766e-005|Dipole=-0.0003021,0.0001137,0.000251|Q uadrupole=-0.744337,1.363004,-0.6186671,1.4049677,1.6206311,-0.1131885 |PG=C02 [X(C6H10)]||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 24 18:33:10 2013.