Entering Link 1 = C:\G09W\l1.exe PID= 4244. 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 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\jm3109\compmod3\Cope\jmgau2.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.14953 1.46678 -0.25103 H -1.10252 1.25315 -0.68816 C 0.3088 0.70538 1.00666 H -0.01027 1.23471 1.88011 H 1.37593 0.62701 1.00705 C -0.3095 -0.70504 1.00669 H 0.00895 -1.23406 1.88054 H -1.37663 -0.62667 1.0063 C 0.65413 2.40738 -0.80417 H 1.60712 2.62101 -0.36705 H 0.33568 2.9364 -1.67803 C 0.14972 -1.46687 -0.25042 H 1.10301 -1.25339 -0.68695 C -0.65355 -2.40766 -0.8038 H -0.33449 -2.93699 -1.67725 H -1.60685 -2.62114 -0.36728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,9) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,12) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,9) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,12) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,12) 109.4712 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(6,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(6,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -90.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 150.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 30.0 estimate D2E/DX2 ! ! D4 D(9,1,3,4) 90.0 estimate D2E/DX2 ! ! D5 D(9,1,3,5) -30.0 estimate D2E/DX2 ! ! D6 D(9,1,3,6) -150.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -0.0001 estimate D2E/DX2 ! ! D9 D(3,1,9,10) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,9,11) 179.9999 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 180.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) -60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,12) 60.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) -60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 60.0 estimate D2E/DX2 ! ! D16 D(4,3,6,12) 180.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 60.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) 180.0 estimate D2E/DX2 ! ! D19 D(5,3,6,12) -60.0 estimate D2E/DX2 ! ! D20 D(3,6,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(3,6,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(7,6,12,13) -90.0 estimate D2E/DX2 ! ! D23 D(7,6,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(8,6,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(8,6,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(6,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(6,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149532 1.466781 -0.251035 2 1 0 -1.102519 1.253150 -0.688160 3 6 0 0.308803 0.705383 1.006662 4 1 0 -0.010266 1.234707 1.880110 5 1 0 1.375929 0.627007 1.007052 6 6 0 -0.309503 -0.705041 1.006687 7 1 0 0.008950 -1.234064 1.880542 8 1 0 -1.376629 -0.626665 1.006298 9 6 0 0.654131 2.407383 -0.804172 10 1 0 1.607117 2.621015 -0.367046 11 1 0 0.335678 2.936405 -1.678027 12 6 0 0.149718 -1.466872 -0.250425 13 1 0 1.103013 -1.253391 -0.686952 14 6 0 -0.653555 -2.407664 -0.803804 15 1 0 -0.334486 -2.936988 -1.677252 16 1 0 -1.606850 -2.621145 -0.367278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 2.790944 1.070000 0.000000 5 H 2.148263 3.067328 1.070000 1.747303 0.000000 6 C 2.514809 2.708485 1.540000 2.148263 2.148263 7 H 3.444314 3.744306 2.148263 2.468846 2.468846 8 H 2.732978 2.545589 2.148263 2.468846 3.024610 9 C 1.355200 2.105120 2.509019 3.003658 2.640315 10 H 2.105120 3.052261 2.691159 3.096367 2.432624 11 H 2.105120 2.425200 3.490808 3.959267 3.691218 12 C 2.948875 3.026256 2.514809 3.444314 2.732978 13 H 3.026256 3.338730 2.708485 3.744306 2.545589 14 C 3.946000 3.690055 3.727598 4.569911 4.075197 15 H 4.632654 4.373263 4.569911 5.492083 4.778395 16 H 4.341477 3.920137 4.077159 4.739981 4.619116 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 3.727598 4.569911 4.075197 0.000000 10 H 4.077159 4.739981 4.619116 1.070000 0.000000 11 H 4.569910 5.492083 4.778395 1.070000 1.853294 12 C 1.540000 2.148263 2.148263 3.946000 4.341478 13 H 2.272510 2.790944 3.067328 3.690055 3.920138 14 C 2.509019 3.003658 2.640315 4.989461 5.530733 15 H 3.490808 3.959267 3.691218 5.504719 6.031406 16 H 2.691159 3.096368 2.432624 5.530732 6.148969 11 12 13 14 15 11 H 0.000000 12 C 4.632653 0.000000 13 H 4.373262 1.070000 0.000000 14 C 5.504718 1.355200 2.105120 0.000000 15 H 5.911502 2.105120 2.425200 1.070000 0.000000 16 H 6.031404 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.399811 -0.244921 0.463137 2 1 0 -0.985285 -0.681746 1.347588 3 6 0 -0.755364 1.012484 -0.149416 4 1 0 -1.203129 1.886136 0.276189 5 1 0 -0.909496 1.012484 -1.208257 6 6 0 0.755364 1.012484 0.149416 7 1 0 1.203129 1.886136 -0.276189 8 1 0 0.909496 1.012484 1.208257 9 6 0 -2.491938 -0.798179 -0.118009 10 1 0 -2.906464 -0.361352 -1.002458 11 1 0 -2.939702 -1.671831 0.307595 12 6 0 1.399811 -0.244921 -0.463137 13 1 0 0.985285 -0.681746 -1.347588 14 6 0 2.491938 -0.798179 0.118009 15 1 0 2.939703 -1.671830 -0.307596 16 1 0 2.906463 -0.361353 1.002459 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9844320 1.9018216 1.6398817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5363474138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 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 (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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.681054120 A.U. after 11 cycles Convg = 0.5719D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17625 -11.17600 -11.16600 -11.16588 -11.15815 Alpha occ. eigenvalues -- -11.15815 -1.09524 -1.03714 -0.97211 -0.85522 Alpha occ. eigenvalues -- -0.76610 -0.75823 -0.64035 -0.62613 -0.60640 Alpha occ. eigenvalues -- -0.60599 -0.54239 -0.53799 -0.49049 -0.48148 Alpha occ. eigenvalues -- -0.46732 -0.35503 -0.34777 Alpha virt. eigenvalues -- 0.16139 0.20598 0.29173 0.29176 0.29975 Alpha virt. eigenvalues -- 0.31464 0.32958 0.35009 0.37225 0.38046 Alpha virt. eigenvalues -- 0.38497 0.39566 0.45330 0.49123 0.50103 Alpha virt. eigenvalues -- 0.55690 0.58630 0.87272 0.89996 0.93992 Alpha virt. eigenvalues -- 0.97231 0.97811 1.00363 1.02303 1.02855 Alpha virt. eigenvalues -- 1.06443 1.09551 1.09985 1.10409 1.17591 Alpha virt. eigenvalues -- 1.18954 1.24727 1.27845 1.32006 1.35537 Alpha virt. eigenvalues -- 1.36298 1.37906 1.38979 1.41089 1.43756 Alpha virt. eigenvalues -- 1.44551 1.47844 1.60487 1.62225 1.67915 Alpha virt. eigenvalues -- 1.74994 1.75959 2.03348 2.09819 2.19913 Alpha virt. eigenvalues -- 2.54996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.293341 0.397593 0.271019 -0.045940 -0.047461 -0.089622 2 H 0.397593 0.438812 -0.032816 0.001068 0.001710 -0.002712 3 C 0.271019 -0.032816 5.448517 0.387871 0.392358 0.248842 4 H -0.045940 0.001068 0.387871 0.490635 -0.021926 -0.043007 5 H -0.047461 0.001710 0.392358 -0.021926 0.491849 -0.042700 6 C -0.089622 -0.002712 0.248842 -0.043007 -0.042700 5.448517 7 H 0.004053 0.000056 -0.043007 -0.001397 -0.001566 0.387871 8 H -0.001593 0.001734 -0.042700 -0.001566 0.003142 0.392358 9 C 0.539290 -0.038003 -0.084850 -0.001130 -0.000016 0.002635 10 H -0.054481 0.001952 -0.001497 0.000268 0.001653 0.000017 11 H -0.050820 -0.001277 0.002624 -0.000059 0.000058 -0.000076 12 C -0.001670 0.001431 -0.089622 0.004053 -0.001593 0.271019 13 H 0.001431 0.000145 -0.002712 0.000056 0.001734 -0.032816 14 C -0.000078 0.000237 0.002635 -0.000063 0.000017 -0.084850 15 H -0.000002 0.000003 -0.000076 0.000000 0.000001 0.002624 16 H -0.000001 0.000011 0.000017 0.000001 0.000002 -0.001497 7 8 9 10 11 12 1 C 0.004053 -0.001593 0.539290 -0.054481 -0.050820 -0.001670 2 H 0.000056 0.001734 -0.038003 0.001952 -0.001277 0.001431 3 C -0.043007 -0.042700 -0.084850 -0.001497 0.002624 -0.089622 4 H -0.001397 -0.001566 -0.001130 0.000268 -0.000059 0.004053 5 H -0.001566 0.003142 -0.000016 0.001653 0.000058 -0.001593 6 C 0.387871 0.392358 0.002635 0.000017 -0.000076 0.271019 7 H 0.490635 -0.021926 -0.000063 0.000001 0.000000 -0.045940 8 H -0.021926 0.491849 0.000017 0.000002 0.000001 -0.047461 9 C -0.000063 0.000017 5.215629 0.400176 0.394075 -0.000078 10 H 0.000001 0.000002 0.400176 0.465351 -0.019006 -0.000001 11 H 0.000000 0.000001 0.394075 -0.019006 0.464389 -0.000002 12 C -0.045940 -0.047461 -0.000078 -0.000001 -0.000002 5.293341 13 H 0.001068 0.001710 0.000237 0.000011 0.000003 0.397593 14 C -0.001130 -0.000016 -0.000010 0.000000 0.000000 0.539290 15 H -0.000059 0.000058 0.000000 0.000000 0.000000 -0.050820 16 H 0.000268 0.001653 0.000000 0.000000 0.000000 -0.054481 13 14 15 16 1 C 0.001431 -0.000078 -0.000002 -0.000001 2 H 0.000145 0.000237 0.000003 0.000011 3 C -0.002712 0.002635 -0.000076 0.000017 4 H 0.000056 -0.000063 0.000000 0.000001 5 H 0.001734 0.000017 0.000001 0.000002 6 C -0.032816 -0.084850 0.002624 -0.001497 7 H 0.001068 -0.001130 -0.000059 0.000268 8 H 0.001710 -0.000016 0.000058 0.001653 9 C 0.000237 -0.000010 0.000000 0.000000 10 H 0.000011 0.000000 0.000000 0.000000 11 H 0.000003 0.000000 0.000000 0.000000 12 C 0.397593 0.539290 -0.050820 -0.054481 13 H 0.438812 -0.038003 -0.001277 0.001952 14 C -0.038003 5.215629 0.394075 0.400176 15 H -0.001277 0.394075 0.464389 -0.019006 16 H 0.001952 0.400176 -0.019006 0.465351 Mulliken atomic charges: 1 1 C -0.215060 2 H 0.230057 3 C -0.456601 4 H 0.231134 5 H 0.222738 6 C -0.456601 7 H 0.231134 8 H 0.222738 9 C -0.427910 10 H 0.205554 11 H 0.210089 12 C -0.215060 13 H 0.230057 14 C -0.427910 15 H 0.210089 16 H 0.205554 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014996 3 C -0.002729 6 C -0.002729 9 C -0.012267 12 C 0.014996 14 C -0.012267 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 780.0068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3808 Z= 0.0000 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5844 YY= -38.5568 ZZ= -37.8267 XY= 0.0000 XZ= 1.9847 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5951 YY= 0.4325 ZZ= 1.1626 XY= 0.0000 XZ= 1.9847 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7298 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.4636 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.2420 YYZ= 0.0000 XYZ= 3.2810 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -792.0512 YYYY= -212.3062 ZZZZ= -87.3637 XXXY= 0.0000 XXXZ= 28.0844 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 6.3260 ZZZY= 0.0000 XXYY= -152.4191 XXZZ= -144.0445 YYZZ= -51.1195 XXYZ= 0.0000 YYXZ= -7.2951 ZZXY= 0.0000 N-N= 2.165363474138D+02 E-N=-9.711865218401D+02 KE= 2.311233401808D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.047578734 0.035341428 -0.005291822 2 1 -0.003120860 -0.002993329 0.002438632 3 6 -0.023873589 -0.002552847 -0.019922754 4 1 -0.001689948 0.006127925 0.009613283 5 1 0.009349302 0.001725171 0.001407320 6 6 0.023887605 0.002546056 -0.019906867 7 1 0.001683175 -0.006124624 0.009616564 8 1 -0.009350305 -0.001724688 0.001401331 9 6 -0.037182274 -0.036332648 0.016035478 10 1 0.003139300 0.003251293 -0.002936474 11 1 0.003704012 0.004192240 -0.001345897 12 6 -0.047575001 -0.035343243 -0.005313198 13 1 0.003119170 0.002994117 0.002439844 14 6 0.037170985 0.036338129 0.016049218 15 1 -0.003703105 -0.004192634 -0.001347124 16 1 -0.003137201 -0.003252346 -0.002937534 ------------------------------------------------------------------- Cartesian Forces: Max 0.047578734 RMS 0.018011394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042839834 RMS 0.009034559 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.46810578D-02 EMin= 2.36824086D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04702787 RMS(Int)= 0.00152982 Iteration 2 RMS(Cart)= 0.00178658 RMS(Int)= 0.00012583 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00012582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R2 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R3 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R4 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R5 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R6 2.91018 0.00718 0.00000 0.02395 0.02395 2.93413 R7 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R8 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R9 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R10 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 R11 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 R12 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R13 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R14 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 R15 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 A1 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A2 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 A3 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A4 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90146 A5 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A6 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A7 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A8 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A9 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A10 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A11 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A12 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A13 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A14 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90145 A15 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A16 2.09440 0.00293 0.00000 0.01678 0.01678 2.11118 A17 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A18 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 A19 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A20 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A21 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 A22 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A23 2.09440 0.00293 0.00000 0.01678 0.01678 2.11118 A24 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 D1 -1.57080 -0.00129 0.00000 0.01795 0.01803 -1.55277 D2 2.61799 0.00261 0.00000 0.06000 0.05981 2.67781 D3 0.52360 0.00080 0.00000 0.04214 0.04216 0.56576 D4 1.57080 -0.00143 0.00000 0.01252 0.01265 1.58345 D5 -0.52360 0.00247 0.00000 0.05457 0.05444 -0.46916 D6 -2.61799 0.00065 0.00000 0.03671 0.03679 -2.58121 D7 3.14159 0.00058 0.00000 0.01297 0.01293 -3.12866 D8 0.00000 0.00045 0.00000 0.00983 0.00979 0.00978 D9 0.00000 0.00072 0.00000 0.01840 0.01845 0.01845 D10 3.14159 0.00059 0.00000 0.01526 0.01530 -3.12629 D11 3.14159 0.00094 0.00000 0.01345 0.01354 -3.12806 D12 -1.04720 -0.00109 0.00000 -0.01425 -0.01436 -1.06155 D13 1.04720 -0.00036 0.00000 -0.00474 -0.00479 1.04241 D14 -1.04720 0.00223 0.00000 0.03165 0.03186 -1.01534 D15 1.04720 0.00021 0.00000 0.00394 0.00397 1.05116 D16 3.14159 0.00094 0.00000 0.01345 0.01354 -3.12806 D17 1.04720 0.00021 0.00000 0.00394 0.00397 1.05116 D18 3.14159 -0.00182 0.00000 -0.02376 -0.02393 3.11766 D19 -1.04720 -0.00109 0.00000 -0.01425 -0.01436 -1.06155 D20 0.52360 0.00080 0.00000 0.04214 0.04216 0.56576 D21 -2.61799 0.00065 0.00000 0.03671 0.03679 -2.58121 D22 -1.57080 -0.00129 0.00000 0.01795 0.01803 -1.55277 D23 1.57080 -0.00143 0.00000 0.01252 0.01265 1.58345 D24 2.61799 0.00261 0.00000 0.06000 0.05981 2.67781 D25 -0.52360 0.00247 0.00000 0.05457 0.05444 -0.46916 D26 3.14159 0.00059 0.00000 0.01526 0.01530 -3.12629 D27 0.00000 0.00072 0.00000 0.01840 0.01845 0.01845 D28 0.00000 0.00045 0.00000 0.00983 0.00978 0.00978 D29 3.14159 0.00058 0.00000 0.01297 0.01293 -3.12866 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009035 0.000300 NO Maximum Displacement 0.132192 0.001800 NO RMS Displacement 0.047183 0.001200 NO Predicted change in Energy=-7.838545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115697 1.516754 -0.234241 2 1 0 -1.092803 1.316296 -0.630420 3 6 0 0.304727 0.714051 0.989589 4 1 0 -0.010407 1.243269 1.883497 5 1 0 1.384942 0.643674 1.002197 6 6 0 -0.305415 -0.713715 0.989619 7 1 0 0.009089 -1.242625 1.883931 8 1 0 -1.385639 -0.643334 1.001442 9 6 0 0.643057 2.424036 -0.807353 10 1 0 1.628074 2.633926 -0.436989 11 1 0 0.301947 2.977232 -1.660923 12 6 0 0.115871 -1.516839 -0.233638 13 1 0 1.093257 -1.316517 -0.629197 14 6 0 -0.642479 -2.424318 -0.806972 15 1 0 -0.300767 -2.977808 -1.660111 16 1 0 -1.627756 -2.634081 -0.437231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073256 0.000000 3 C 1.522776 2.222660 0.000000 4 H 2.137918 2.738009 1.085565 0.000000 5 H 2.131423 3.042545 1.082578 1.755905 0.000000 6 C 2.551239 2.713937 1.552672 2.171597 2.167942 7 H 3.480861 3.752893 2.171597 2.485970 2.495706 8 H 2.793858 2.566881 2.167942 2.495707 3.054915 9 C 1.314278 2.066786 2.503501 3.010299 2.644722 10 H 2.080845 3.029313 2.733549 3.162784 2.468091 11 H 2.083950 2.401244 3.485285 3.958170 3.702780 12 C 3.042418 3.105637 2.551239 3.480861 2.793858 13 H 3.105637 3.422070 2.713937 3.752893 2.566881 14 C 4.017159 3.771758 3.738207 4.592312 4.098305 15 H 4.718944 4.486303 4.584469 5.518963 4.800483 16 H 4.422324 3.991112 4.120715 4.799524 4.678887 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.082578 1.755905 0.000000 9 C 3.738207 4.592312 4.098305 0.000000 10 H 4.120715 4.799524 4.678887 1.073071 0.000000 11 H 4.584469 5.518963 4.800483 1.072830 1.836977 12 C 1.522776 2.137918 2.131423 4.017159 4.422325 13 H 2.222660 2.738009 3.042545 3.771758 3.991112 14 C 2.503501 3.010299 2.644722 5.015889 5.556809 15 H 3.485285 3.958169 3.702780 5.549587 6.058714 16 H 2.733549 3.162784 2.468091 5.556809 6.192925 11 12 13 14 15 11 H 0.000000 12 C 4.718944 0.000000 13 H 4.486302 1.073256 0.000000 14 C 5.549587 1.314278 2.066786 0.000000 15 H 5.985462 2.083950 2.401244 1.072830 0.000000 16 H 6.058713 2.080845 3.029313 1.073071 1.836977 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.457961 -0.227379 0.434079 2 1 0 -1.055348 -0.623248 1.346805 3 6 0 -0.762268 0.996165 -0.147125 4 1 0 -1.212746 1.890274 0.272504 5 1 0 -0.922029 1.008380 -1.217780 6 6 0 0.762268 0.996165 0.147125 7 1 0 1.212746 1.890274 -0.272504 8 1 0 0.922029 1.008380 1.217780 9 6 0 -2.505291 -0.800602 -0.115322 10 1 0 -2.918800 -0.430550 -1.033773 11 1 0 -2.973874 -1.653957 0.335434 12 6 0 1.457961 -0.227379 -0.434079 13 1 0 1.055348 -0.623248 -1.346805 14 6 0 2.505292 -0.800602 0.115322 15 1 0 2.973874 -1.653957 -0.335434 16 1 0 2.918800 -0.430550 1.033773 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1314498 1.8576372 1.6099482 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6049774724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. 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 (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= 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=4687201. SCF Done: E(RHF) = -231.689005756 A.U. after 11 cycles Convg = 0.4846D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001986119 -0.003194783 0.004155543 2 1 -0.002534449 -0.000741417 0.001175391 3 6 -0.005008671 -0.002120964 -0.006288980 4 1 -0.000150498 -0.001420193 0.001093528 5 1 0.001499490 0.000109378 0.002583325 6 6 0.005013104 0.002118787 -0.006286159 7 1 0.000149723 0.001420573 0.001093161 8 1 -0.001501304 -0.000108489 0.002582302 9 6 -0.001094495 -0.001115357 -0.000929304 10 1 0.001585500 0.002163498 -0.001771631 11 1 0.001851276 0.001357477 -0.000017683 12 6 -0.001989056 0.003196233 0.004153022 13 1 0.002533624 0.000741810 0.001176930 14 6 0.001095147 0.001115047 -0.000928928 15 1 -0.001851263 -0.001357483 -0.000018522 16 1 -0.001584246 -0.002164118 -0.001771995 ------------------------------------------------------------------- Cartesian Forces: Max 0.006288980 RMS 0.002415138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005296322 RMS 0.001755606 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= -7.95D-03 DEPred=-7.84D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.60D-01 DXNew= 5.0454D-01 7.8068D-01 Trust test= 1.01D+00 RLast= 2.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01246 0.01246 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.04030 Eigenvalues --- 0.04039 0.05247 0.05304 0.09133 0.09262 Eigenvalues --- 0.12694 0.12696 0.14589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.20872 0.21989 Eigenvalues --- 0.22000 0.22567 0.27908 0.28519 0.29133 Eigenvalues --- 0.36682 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37508 Eigenvalues --- 0.53930 0.61565 RFO step: Lambda=-2.20129818D-03 EMin= 2.34642527D-03 Quartic linear search produced a step of 0.06498. Iteration 1 RMS(Cart)= 0.11443692 RMS(Int)= 0.00534166 Iteration 2 RMS(Cart)= 0.00742554 RMS(Int)= 0.00004528 Iteration 3 RMS(Cart)= 0.00002315 RMS(Int)= 0.00004111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02816 0.00201 0.00040 0.00576 0.00616 2.03432 R2 2.87763 -0.00340 -0.00212 -0.01295 -0.01507 2.86256 R3 2.48363 0.00420 -0.00503 0.00681 0.00178 2.48541 R4 2.05142 0.00025 0.00191 0.00119 0.00310 2.05452 R5 2.04578 0.00152 0.00154 0.00466 0.00620 2.05198 R6 2.93413 -0.00530 0.00156 -0.01906 -0.01750 2.91662 R7 2.05142 0.00025 0.00191 0.00119 0.00310 2.05452 R8 2.04578 0.00152 0.00154 0.00466 0.00620 2.05198 R9 2.87763 -0.00340 -0.00212 -0.01295 -0.01507 2.86256 R10 2.02781 0.00127 0.00038 0.00366 0.00404 2.03184 R11 2.02735 0.00013 0.00035 0.00044 0.00079 2.02814 R12 2.02816 0.00201 0.00040 0.00576 0.00616 2.03432 R13 2.48363 0.00420 -0.00503 0.00681 0.00178 2.48541 R14 2.02735 0.00013 0.00035 0.00044 0.00079 2.02814 R15 2.02781 0.00127 0.00038 0.00366 0.00404 2.03184 A1 2.03708 -0.00326 -0.00372 -0.01921 -0.02295 2.01413 A2 2.08698 0.00024 -0.00048 0.00402 0.00352 2.09050 A3 2.15911 0.00302 0.00421 0.01515 0.01934 2.17845 A4 1.90146 0.00119 -0.00060 0.00729 0.00664 1.90810 A5 1.89559 0.00164 -0.00098 0.02088 0.01984 1.91543 A6 1.95654 -0.00135 0.00298 -0.00347 -0.00053 1.95601 A7 1.88784 -0.00075 -0.00148 -0.01108 -0.01270 1.87515 A8 1.91155 -0.00069 0.00006 -0.01392 -0.01389 1.89766 A9 1.90956 -0.00002 -0.00007 0.00025 0.00008 1.90965 A10 1.91155 -0.00069 0.00006 -0.01392 -0.01389 1.89766 A11 1.90956 -0.00002 -0.00007 0.00025 0.00008 1.90965 A12 1.95654 -0.00135 0.00298 -0.00347 -0.00053 1.95601 A13 1.88784 -0.00075 -0.00148 -0.01108 -0.01270 1.87515 A14 1.90145 0.00119 -0.00060 0.00729 0.00664 1.90810 A15 1.89559 0.00164 -0.00098 0.02088 0.01984 1.91543 A16 2.11118 0.00245 0.00109 0.01607 0.01716 2.12834 A17 2.11688 0.00109 0.00146 0.00730 0.00876 2.12564 A18 2.05512 -0.00353 -0.00255 -0.02336 -0.02591 2.02921 A19 2.03708 -0.00326 -0.00372 -0.01921 -0.02295 2.01413 A20 2.15911 0.00302 0.00421 0.01515 0.01934 2.17845 A21 2.08698 0.00024 -0.00048 0.00402 0.00352 2.09050 A22 2.11688 0.00109 0.00146 0.00730 0.00876 2.12564 A23 2.11118 0.00245 0.00109 0.01607 0.01716 2.12834 A24 2.05512 -0.00353 -0.00255 -0.02336 -0.02591 2.02921 D1 -1.55277 0.00130 0.00117 0.15623 0.15741 -1.39536 D2 2.67781 0.00060 0.00389 0.15365 0.15750 2.83531 D3 0.56576 0.00037 0.00274 0.14143 0.14410 0.70986 D4 1.58345 0.00115 0.00082 0.14579 0.14667 1.73013 D5 -0.46916 0.00045 0.00354 0.14320 0.14677 -0.32239 D6 -2.58121 0.00023 0.00239 0.13099 0.13337 -2.44784 D7 -3.12866 0.00005 0.00084 -0.00105 -0.00025 -3.12892 D8 0.00978 0.00013 0.00064 0.00174 0.00233 0.01212 D9 0.01845 0.00022 0.00120 0.00975 0.01099 0.02944 D10 -3.12629 0.00029 0.00099 0.01254 0.01357 -3.11272 D11 -3.12806 0.00085 0.00088 0.01783 0.01869 -3.10937 D12 -1.06155 -0.00048 -0.00093 -0.00373 -0.00466 -1.06621 D13 1.04241 0.00070 -0.00031 0.02047 0.02014 1.06255 D14 -1.01534 0.00099 0.00207 0.01519 0.01724 -0.99810 D15 1.05116 -0.00033 0.00026 -0.00638 -0.00611 1.04506 D16 -3.12806 0.00085 0.00088 0.01783 0.01869 -3.10937 D17 1.05116 -0.00033 0.00026 -0.00638 -0.00611 1.04506 D18 3.11766 -0.00166 -0.00155 -0.02794 -0.02945 3.08821 D19 -1.06155 -0.00048 -0.00093 -0.00373 -0.00466 -1.06621 D20 0.56576 0.00037 0.00274 0.14143 0.14410 0.70986 D21 -2.58121 0.00023 0.00239 0.13099 0.13337 -2.44784 D22 -1.55277 0.00130 0.00117 0.15623 0.15741 -1.39536 D23 1.58345 0.00115 0.00082 0.14579 0.14667 1.73013 D24 2.67781 0.00060 0.00389 0.15365 0.15750 2.83531 D25 -0.46916 0.00045 0.00354 0.14320 0.14677 -0.32239 D26 -3.12629 0.00029 0.00099 0.01254 0.01357 -3.11272 D27 0.01845 0.00022 0.00120 0.00975 0.01099 0.02944 D28 0.00978 0.00013 0.00064 0.00174 0.00233 0.01212 D29 -3.12866 0.00005 0.00084 -0.00105 -0.00025 -3.12892 Item Value Threshold Converged? Maximum Force 0.005296 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.354133 0.001800 NO RMS Displacement 0.116265 0.001200 NO Predicted change in Energy=-1.483572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151502 1.510221 -0.192694 2 1 0 -1.180760 1.379594 -0.479833 3 6 0 0.291352 0.714622 1.017898 4 1 0 -0.033236 1.224218 1.921761 5 1 0 1.375573 0.661809 1.045619 6 6 0 -0.292060 -0.714276 1.017938 7 1 0 0.031891 -1.223561 1.922204 8 1 0 -1.376300 -0.661454 1.044877 9 6 0 0.617238 2.332113 -0.873382 10 1 0 1.652649 2.480295 -0.624319 11 1 0 0.245049 2.892346 -1.709727 12 6 0 0.151647 -1.510291 -0.192067 13 1 0 1.181107 -1.379763 -0.478526 14 6 0 -0.616613 -2.332418 -0.873015 15 1 0 -0.243835 -2.892939 -1.708904 16 1 0 -1.652200 -2.480515 -0.624630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076515 0.000000 3 C 1.514803 2.202839 0.000000 4 H 2.136984 2.666197 1.087204 0.000000 5 H 2.141303 3.062198 1.085861 1.751762 0.000000 6 C 2.536488 2.723490 1.543411 2.154447 2.162262 7 H 3.461212 3.743891 2.154447 2.448645 2.475582 8 H 2.783502 2.555162 2.162262 2.475582 3.053495 9 C 1.315221 2.072431 2.509865 3.076259 2.654723 10 H 2.093396 3.043128 2.769045 3.301887 2.484422 11 H 2.090195 2.415365 3.490640 4.005970 3.720929 12 C 3.035687 3.195239 2.536488 3.461212 2.783502 13 H 3.195239 3.632144 2.723490 3.743891 2.555162 14 C 3.930018 3.775167 3.699244 4.560785 4.076194 15 H 4.657814 4.543454 4.553720 5.493365 4.779761 16 H 4.285398 3.891486 4.084629 4.778095 4.672402 6 7 8 9 10 6 C 0.000000 7 H 1.087204 0.000000 8 H 1.085861 1.751762 0.000000 9 C 3.699244 4.560785 4.076194 0.000000 10 H 4.084628 4.778095 4.672402 1.075206 0.000000 11 H 4.553720 5.493365 4.779761 1.073246 1.824619 12 C 1.514803 2.136984 2.141303 3.930018 4.285398 13 H 2.202839 2.666197 3.062198 3.775167 3.891485 14 C 2.509865 3.076259 2.654723 4.824960 5.326689 15 H 3.490640 4.005970 3.720929 5.361036 5.800399 16 H 2.769045 3.301887 2.484422 5.326689 5.960845 11 12 13 14 15 11 H 0.000000 12 C 4.657814 0.000000 13 H 4.543454 1.076515 0.000000 14 C 5.361036 1.315221 2.072431 0.000000 15 H 5.805905 2.090195 2.415365 1.073246 0.000000 16 H 5.800399 2.093396 3.043128 1.075206 1.824619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.449123 -0.186654 -0.451544 2 1 0 1.114647 -0.473454 -1.433764 3 6 0 0.758452 1.023645 0.142409 4 1 0 1.192462 1.927709 -0.277490 5 1 0 0.924273 1.050974 1.215186 6 6 0 -0.758452 1.023645 -0.142409 7 1 0 -1.192462 1.927709 0.277490 8 1 0 -0.924273 1.050974 -1.215186 9 6 0 2.408622 -0.867472 0.136379 10 1 0 2.761534 -0.618748 1.121091 11 1 0 2.882858 -1.703590 -0.340975 12 6 0 -1.449123 -0.186654 0.451544 13 1 0 -1.114647 -0.473454 1.433764 14 6 0 -2.408622 -0.867472 -0.136379 15 1 0 -2.882858 -1.703589 0.340975 16 1 0 -2.761535 -0.618748 -1.121090 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5913648 1.9548542 1.6650679 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 217.3375736315 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. 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 (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= 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=4687201. SCF Done: E(RHF) = -231.690662102 A.U. after 13 cycles Convg = 0.2110D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000275455 -0.000951165 0.002385124 2 1 -0.000172341 0.000699234 0.000462481 3 6 0.000634805 0.001140917 -0.001843840 4 1 -0.000272706 -0.000094401 -0.000327832 5 1 -0.000438623 0.000800080 0.000445448 6 6 -0.000633507 -0.001141549 -0.001843896 7 1 0.000272939 0.000094290 -0.000327676 8 1 0.000438309 -0.000799926 0.000446033 9 6 0.000934167 0.000056854 -0.000911385 10 1 -0.000329775 0.000039860 0.000053931 11 1 0.000090269 -0.000240023 -0.000264116 12 6 0.000273779 0.000951969 0.002385002 13 1 0.000172012 -0.000699065 0.000462835 14 6 -0.000933520 -0.000057178 -0.000912015 15 1 -0.000090084 0.000239935 -0.000264265 16 1 0.000329733 -0.000039833 0.000054170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385124 RMS 0.000808376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001659160 RMS 0.000466580 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 2 3 DE= -1.66D-03 DEPred=-1.48D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 5.21D-01 DXNew= 8.4853D-01 1.5642D+00 Trust test= 1.12D+00 RLast= 5.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00237 0.00237 0.01262 0.01287 Eigenvalues --- 0.02681 0.02681 0.02682 0.02736 0.04002 Eigenvalues --- 0.04004 0.05328 0.05329 0.09106 0.09629 Eigenvalues --- 0.12708 0.12712 0.15505 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16066 0.20913 0.21960 Eigenvalues --- 0.22000 0.22496 0.27284 0.28519 0.30753 Eigenvalues --- 0.37124 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37314 0.37639 Eigenvalues --- 0.53930 0.61092 RFO step: Lambda=-9.43022358D-04 EMin= 1.59253138D-03 Quartic linear search produced a step of 0.57723. Iteration 1 RMS(Cart)= 0.15727901 RMS(Int)= 0.01147082 Iteration 2 RMS(Cart)= 0.02181161 RMS(Int)= 0.00014942 Iteration 3 RMS(Cart)= 0.00022454 RMS(Int)= 0.00002711 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03432 -0.00004 0.00355 -0.00189 0.00166 2.03598 R2 2.86256 -0.00166 -0.00870 -0.00434 -0.01303 2.84953 R3 2.48541 0.00090 0.00103 0.00029 0.00132 2.48672 R4 2.05452 -0.00024 0.00179 -0.00125 0.00054 2.05506 R5 2.05198 -0.00047 0.00358 -0.00317 0.00041 2.05239 R6 2.91662 0.00141 -0.01010 0.01272 0.00262 2.91925 R7 2.05452 -0.00024 0.00179 -0.00125 0.00054 2.05506 R8 2.05198 -0.00047 0.00358 -0.00317 0.00041 2.05239 R9 2.86256 -0.00166 -0.00870 -0.00434 -0.01303 2.84953 R10 2.03184 -0.00030 0.00233 -0.00224 0.00009 2.03194 R11 2.02814 0.00005 0.00045 0.00006 0.00051 2.02865 R12 2.03432 -0.00004 0.00355 -0.00189 0.00166 2.03598 R13 2.48541 0.00090 0.00103 0.00029 0.00132 2.48672 R14 2.02814 0.00005 0.00045 0.00006 0.00051 2.02865 R15 2.03184 -0.00030 0.00233 -0.00224 0.00009 2.03194 A1 2.01413 0.00003 -0.01325 0.00640 -0.00691 2.00722 A2 2.09050 -0.00012 0.00203 -0.00207 -0.00010 2.09040 A3 2.17845 0.00009 0.01116 -0.00399 0.00711 2.18557 A4 1.90810 -0.00019 0.00383 -0.00625 -0.00242 1.90567 A5 1.91543 0.00001 0.01145 -0.00606 0.00536 1.92079 A6 1.95601 -0.00019 -0.00030 0.00023 -0.00010 1.95591 A7 1.87515 -0.00017 -0.00733 0.00098 -0.00641 1.86874 A8 1.89766 0.00028 -0.00802 0.00708 -0.00095 1.89671 A9 1.90965 0.00025 0.00005 0.00416 0.00413 1.91378 A10 1.89766 0.00028 -0.00802 0.00708 -0.00095 1.89671 A11 1.90965 0.00025 0.00005 0.00416 0.00413 1.91378 A12 1.95601 -0.00019 -0.00030 0.00023 -0.00010 1.95591 A13 1.87515 -0.00017 -0.00733 0.00098 -0.00641 1.86874 A14 1.90810 -0.00019 0.00383 -0.00625 -0.00242 1.90567 A15 1.91543 0.00001 0.01145 -0.00606 0.00536 1.92079 A16 2.12834 -0.00007 0.00990 -0.00554 0.00436 2.13269 A17 2.12564 0.00005 0.00506 -0.00180 0.00324 2.12888 A18 2.02921 0.00002 -0.01496 0.00733 -0.00763 2.02157 A19 2.01413 0.00003 -0.01325 0.00640 -0.00691 2.00722 A20 2.17845 0.00009 0.01116 -0.00399 0.00711 2.18557 A21 2.09050 -0.00012 0.00203 -0.00207 -0.00010 2.09040 A22 2.12564 0.00005 0.00506 -0.00180 0.00324 2.12888 A23 2.12834 -0.00007 0.00990 -0.00554 0.00436 2.13269 A24 2.02921 0.00002 -0.01496 0.00733 -0.00763 2.02157 D1 -1.39536 0.00030 0.09086 0.11424 0.20511 -1.19026 D2 2.83531 0.00061 0.09092 0.12026 0.21119 3.04650 D3 0.70986 0.00041 0.08318 0.11906 0.20221 0.91207 D4 1.73013 0.00050 0.08466 0.13913 0.22381 1.95394 D5 -0.32239 0.00081 0.08472 0.14515 0.22989 -0.09250 D6 -2.44784 0.00060 0.07699 0.14395 0.22091 -2.22693 D7 -3.12892 -0.00002 -0.00015 0.00477 0.00462 -3.12429 D8 0.01212 -0.00021 0.00135 -0.00573 -0.00439 0.00773 D9 0.02944 -0.00023 0.00634 -0.02120 -0.01485 0.01459 D10 -3.11272 -0.00042 0.00784 -0.03170 -0.02386 -3.13658 D11 -3.10937 0.00000 0.01079 -0.00325 0.00753 -3.10184 D12 -1.06621 0.00009 -0.00269 0.00429 0.00161 -1.06460 D13 1.06255 0.00016 0.01162 -0.00035 0.01127 1.07382 D14 -0.99810 -0.00016 0.00995 -0.00615 0.00378 -0.99432 D15 1.04506 -0.00007 -0.00352 0.00139 -0.00213 1.04292 D16 -3.10937 0.00000 0.01079 -0.00325 0.00753 -3.10184 D17 1.04506 -0.00007 -0.00352 0.00139 -0.00213 1.04292 D18 3.08821 0.00002 -0.01700 0.00893 -0.00805 3.08017 D19 -1.06621 0.00009 -0.00269 0.00429 0.00161 -1.06460 D20 0.70986 0.00041 0.08318 0.11906 0.20221 0.91207 D21 -2.44784 0.00060 0.07699 0.14395 0.22091 -2.22693 D22 -1.39536 0.00030 0.09086 0.11424 0.20511 -1.19026 D23 1.73013 0.00050 0.08466 0.13913 0.22381 1.95394 D24 2.83531 0.00061 0.09092 0.12026 0.21119 3.04650 D25 -0.32239 0.00081 0.08472 0.14515 0.22989 -0.09250 D26 -3.11272 -0.00042 0.00784 -0.03170 -0.02386 -3.13658 D27 0.02944 -0.00023 0.00634 -0.02120 -0.01485 0.01459 D28 0.01212 -0.00021 0.00135 -0.00573 -0.00439 0.00773 D29 -3.12892 -0.00002 -0.00015 0.00478 0.00462 -3.12429 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.532221 0.001800 NO RMS Displacement 0.173894 0.001200 NO Predicted change in Energy=-1.014904D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208740 1.503264 -0.133219 2 1 0 -1.273906 1.487058 -0.294272 3 6 0 0.266197 0.725124 1.067912 4 1 0 -0.075125 1.221644 1.973229 5 1 0 1.351764 0.715106 1.099704 6 6 0 -0.266940 -0.724761 1.067973 7 1 0 0.073743 -1.220969 1.973702 8 1 0 -1.352529 -0.714732 1.098997 9 6 0 0.567255 2.169226 -0.961449 10 1 0 1.635963 2.198656 -0.846697 11 1 0 0.171822 2.710525 -1.799939 12 6 0 0.208843 -1.503315 -0.132555 13 1 0 1.274123 -1.487164 -0.292862 14 6 0 -0.566568 -2.169561 -0.961102 15 1 0 -0.170544 -2.711149 -1.799127 16 1 0 -1.635357 -2.198952 -0.847094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077395 0.000000 3 C 1.507907 2.192717 0.000000 4 H 2.129387 2.578582 1.087489 0.000000 5 H 2.139268 3.071356 1.086079 1.748038 0.000000 6 C 2.531867 2.786008 1.544799 2.155174 2.166662 7 H 3.455483 3.780645 2.155174 2.447145 2.479031 8 H 2.783185 2.606772 2.166662 2.479031 3.059025 9 C 1.315918 2.073729 2.508859 3.150064 2.641642 10 H 2.096557 3.046126 2.777280 3.440111 2.463772 11 H 2.092908 2.419511 3.489311 4.063810 3.712397 12 C 3.035439 3.341711 2.531867 3.455483 2.783185 13 H 3.341711 3.916434 2.786008 3.780645 2.606772 14 C 3.781941 3.783630 3.631749 4.511329 4.030908 15 H 4.531885 4.594229 4.496513 5.450379 4.739184 16 H 4.031285 3.744721 3.979117 4.699896 4.604850 6 7 8 9 10 6 C 0.000000 7 H 1.087489 0.000000 8 H 1.086079 1.748038 0.000000 9 C 3.631749 4.511329 4.030909 0.000000 10 H 3.979117 4.699896 4.604850 1.075254 0.000000 11 H 4.496513 5.450379 4.739184 1.073516 1.820546 12 C 1.507907 2.129387 2.139268 3.781941 4.031285 13 H 2.192717 2.578582 3.071356 3.783630 3.744721 14 C 2.508859 3.150064 2.641642 4.484487 4.893420 15 H 3.489311 4.063810 3.712397 5.006407 5.317592 16 H 2.777280 3.440111 2.463772 4.893420 5.480921 11 12 13 14 15 11 H 0.000000 12 C 4.531886 0.000000 13 H 4.594229 1.077395 0.000000 14 C 5.006407 1.315918 2.073729 0.000000 15 H 5.432473 2.092908 2.419511 1.073516 0.000000 16 H 5.317592 2.096557 3.046126 1.075254 1.820546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.443173 -0.131822 0.469814 2 1 0 -1.239984 -0.292502 1.515604 3 6 0 -0.760515 1.069008 -0.134974 4 1 0 -1.189201 1.974531 0.287977 5 1 0 -0.941488 1.100416 -1.205408 6 6 0 0.760515 1.069008 0.134974 7 1 0 1.189201 1.974531 -0.287977 8 1 0 0.941488 1.100416 1.205408 9 6 0 -2.235270 -0.960211 -0.176709 10 1 0 -2.452106 -0.845830 -1.223644 11 1 0 -2.698713 -1.798468 0.308040 12 6 0 1.443173 -0.131822 -0.469814 13 1 0 1.239983 -0.292502 -1.515604 14 6 0 2.235270 -0.960211 0.176709 15 1 0 2.698713 -1.798468 -0.308040 16 1 0 2.452105 -0.845830 1.223644 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8901466 2.1438254 1.7624685 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5893532139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. 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 (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= 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=4687201. SCF Done: E(RHF) = -231.691550118 A.U. after 13 cycles Convg = 0.2177D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000759700 -0.000080573 -0.000771858 2 1 0.000397610 0.000810224 -0.000040008 3 6 0.002428335 0.002309494 0.000954610 4 1 -0.000402894 -0.000479469 -0.000101096 5 1 -0.000553835 -0.000045650 -0.000541016 6 6 -0.002429005 -0.002309177 0.000953702 7 1 0.000402965 0.000479434 -0.000100977 8 1 0.000554216 0.000045463 -0.000540641 9 6 0.000715991 -0.000145533 -0.000725234 10 1 -0.000493349 -0.000216745 0.000947955 11 1 -0.000623555 -0.000217034 0.000276561 12 6 0.000760241 0.000080334 -0.000771365 13 1 -0.000397579 -0.000810250 -0.000040001 14 6 -0.000715482 0.000145302 -0.000725801 15 1 0.000623361 0.000217119 0.000276932 16 1 0.000492682 0.000217060 0.000948235 ------------------------------------------------------------------- Cartesian Forces: Max 0.002429005 RMS 0.000863680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002060395 RMS 0.000498209 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 3 4 DE= -8.88D-04 DEPred=-1.01D-03 R= 8.75D-01 SS= 1.41D+00 RLast= 7.49D-01 DXNew= 1.4270D+00 2.2480D+00 Trust test= 8.75D-01 RLast= 7.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00181 0.00237 0.00257 0.01266 0.01332 Eigenvalues --- 0.02681 0.02682 0.02696 0.02741 0.03981 Eigenvalues --- 0.03984 0.05321 0.05368 0.09119 0.09732 Eigenvalues --- 0.12718 0.12759 0.15863 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16143 0.21153 0.21945 Eigenvalues --- 0.22000 0.22486 0.27391 0.28519 0.30440 Eigenvalues --- 0.37085 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37250 0.37606 Eigenvalues --- 0.53930 0.61550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.24231204D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15492 -0.15492 Iteration 1 RMS(Cart)= 0.05925772 RMS(Int)= 0.00166190 Iteration 2 RMS(Cart)= 0.00208962 RMS(Int)= 0.00001804 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00001799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001799 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03598 -0.00040 0.00026 -0.00109 -0.00083 2.03515 R2 2.84953 0.00057 -0.00202 0.00290 0.00088 2.85041 R3 2.48672 -0.00084 0.00020 -0.00116 -0.00095 2.48577 R4 2.05506 -0.00018 0.00008 -0.00066 -0.00058 2.05447 R5 2.05239 -0.00057 0.00006 -0.00164 -0.00158 2.05081 R6 2.91925 0.00206 0.00041 0.00688 0.00729 2.92653 R7 2.05506 -0.00018 0.00008 -0.00066 -0.00058 2.05447 R8 2.05239 -0.00057 0.00006 -0.00164 -0.00158 2.05081 R9 2.84953 0.00057 -0.00202 0.00290 0.00088 2.85041 R10 2.03194 -0.00040 0.00001 -0.00105 -0.00103 2.03090 R11 2.02865 -0.00010 0.00008 -0.00034 -0.00026 2.02839 R12 2.03598 -0.00040 0.00026 -0.00109 -0.00083 2.03515 R13 2.48672 -0.00084 0.00020 -0.00116 -0.00095 2.48577 R14 2.02865 -0.00010 0.00008 -0.00034 -0.00026 2.02839 R15 2.03194 -0.00040 0.00001 -0.00105 -0.00103 2.03090 A1 2.00722 0.00098 -0.00107 0.00597 0.00485 2.01207 A2 2.09040 -0.00013 -0.00002 -0.00146 -0.00152 2.08888 A3 2.18557 -0.00084 0.00110 -0.00447 -0.00340 2.18216 A4 1.90567 0.00008 -0.00038 0.00127 0.00089 1.90657 A5 1.92079 -0.00021 0.00083 -0.00102 -0.00019 1.92060 A6 1.95591 0.00024 -0.00002 -0.00021 -0.00023 1.95568 A7 1.86874 0.00033 -0.00099 0.00550 0.00451 1.87325 A8 1.89671 -0.00039 -0.00015 -0.00455 -0.00470 1.89201 A9 1.91378 -0.00004 0.00064 -0.00076 -0.00012 1.91365 A10 1.89671 -0.00039 -0.00015 -0.00455 -0.00470 1.89201 A11 1.91378 -0.00004 0.00064 -0.00076 -0.00012 1.91365 A12 1.95591 0.00024 -0.00002 -0.00021 -0.00023 1.95568 A13 1.86874 0.00033 -0.00099 0.00550 0.00451 1.87325 A14 1.90567 0.00008 -0.00038 0.00127 0.00089 1.90657 A15 1.92079 -0.00021 0.00083 -0.00102 -0.00019 1.92060 A16 2.13269 -0.00078 0.00067 -0.00511 -0.00447 2.12822 A17 2.12888 -0.00033 0.00050 -0.00228 -0.00181 2.12707 A18 2.02157 0.00111 -0.00118 0.00753 0.00631 2.02788 A19 2.00722 0.00098 -0.00107 0.00597 0.00485 2.01207 A20 2.18557 -0.00084 0.00110 -0.00447 -0.00340 2.18216 A21 2.09040 -0.00013 -0.00002 -0.00146 -0.00152 2.08888 A22 2.12888 -0.00033 0.00050 -0.00228 -0.00181 2.12707 A23 2.13269 -0.00078 0.00067 -0.00511 -0.00447 2.12822 A24 2.02157 0.00111 -0.00118 0.00753 0.00631 2.02788 D1 -1.19026 0.00040 0.03177 0.04741 0.07920 -1.11106 D2 3.04650 0.00008 0.03272 0.04058 0.07331 3.11980 D3 0.91207 0.00011 0.03133 0.04242 0.07376 0.98583 D4 1.95394 0.00023 0.03467 0.02913 0.06380 2.01773 D5 -0.09250 -0.00009 0.03561 0.02230 0.05791 -0.03459 D6 -2.22693 -0.00006 0.03422 0.02415 0.05836 -2.16857 D7 -3.12429 -0.00044 0.00072 -0.02368 -0.02294 3.13595 D8 0.00773 -0.00006 -0.00068 -0.00639 -0.00705 0.00068 D9 0.01459 -0.00026 -0.00230 -0.00459 -0.00691 0.00768 D10 -3.13658 0.00012 -0.00370 0.01270 0.00899 -3.12759 D11 -3.10184 -0.00001 0.00117 0.04240 0.04356 -3.05828 D12 -1.06460 0.00015 0.00025 0.04598 0.04623 -1.01837 D13 1.07382 0.00001 0.00175 0.04400 0.04574 1.11956 D14 -0.99432 -0.00002 0.00059 0.04080 0.04139 -0.95293 D15 1.04292 0.00013 -0.00033 0.04438 0.04405 1.08697 D16 -3.10184 -0.00001 0.00117 0.04240 0.04356 -3.05828 D17 1.04292 0.00013 -0.00033 0.04438 0.04405 1.08697 D18 3.08017 0.00028 -0.00125 0.04796 0.04671 3.12688 D19 -1.06460 0.00015 0.00025 0.04598 0.04623 -1.01837 D20 0.91207 0.00011 0.03133 0.04242 0.07376 0.98583 D21 -2.22693 -0.00006 0.03422 0.02415 0.05836 -2.16857 D22 -1.19026 0.00040 0.03177 0.04741 0.07920 -1.11106 D23 1.95394 0.00023 0.03467 0.02913 0.06380 2.01773 D24 3.04650 0.00008 0.03272 0.04058 0.07331 3.11980 D25 -0.09250 -0.00009 0.03561 0.02230 0.05791 -0.03459 D26 -3.13658 0.00012 -0.00370 0.01270 0.00899 -3.12759 D27 0.01459 -0.00026 -0.00230 -0.00459 -0.00691 0.00768 D28 0.00773 -0.00006 -0.00068 -0.00639 -0.00705 0.00068 D29 -3.12429 -0.00044 0.00072 -0.02368 -0.02294 3.13595 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.167979 0.001800 NO RMS Displacement 0.059597 0.001200 NO Predicted change in Energy=-1.164175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228763 1.515259 -0.113063 2 1 0 -1.299723 1.565838 -0.214658 3 6 0 0.269376 0.726005 1.071893 4 1 0 -0.054861 1.212723 1.988375 5 1 0 1.354500 0.711942 1.079795 6 6 0 -0.270122 -0.725641 1.071953 7 1 0 0.053469 -1.212043 1.988830 8 1 0 -1.355252 -0.711575 1.079085 9 6 0 0.538219 2.132020 -0.985794 10 1 0 1.610434 2.109766 -0.916122 11 1 0 0.128248 2.691173 -1.805189 12 6 0 0.228852 -1.515302 -0.112380 13 1 0 1.299883 -1.565917 -0.213203 14 6 0 -0.537514 -2.132363 -0.985440 15 1 0 -0.126966 -2.691799 -1.804353 16 1 0 -1.609779 -2.110086 -0.916530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076956 0.000000 3 C 1.508371 2.196043 0.000000 4 H 2.130214 2.554941 1.087181 0.000000 5 H 2.138913 3.074028 1.085244 1.750028 0.000000 6 C 2.535272 2.822467 1.548655 2.154860 2.169355 7 H 3.454820 3.795143 2.154860 2.427184 2.494142 8 H 2.765679 2.619822 2.169355 2.494142 3.060907 9 C 1.315414 2.072014 2.506637 3.168995 2.636209 10 H 2.093081 3.042519 2.768652 3.466121 2.450122 11 H 2.091297 2.415630 3.487034 4.075595 3.707315 12 C 3.064916 3.440992 2.535272 3.454820 2.765679 13 H 3.440992 4.070116 2.822467 3.795143 2.619822 14 C 3.763179 3.853798 3.613026 4.501792 3.991865 15 H 4.535434 4.693609 4.484558 5.443829 4.700904 16 H 3.961804 3.755153 3.940617 4.679455 4.553691 6 7 8 9 10 6 C 0.000000 7 H 1.087181 0.000000 8 H 1.085244 1.750028 0.000000 9 C 3.613026 4.501791 3.991865 0.000000 10 H 3.940617 4.679455 4.553691 1.074707 0.000000 11 H 4.484558 5.443829 4.700904 1.073376 1.823555 12 C 1.508371 2.130214 2.138913 3.763179 3.961803 13 H 2.196043 2.554941 3.074028 3.853798 3.755153 14 C 2.506637 3.168995 2.636209 4.397973 4.755433 15 H 3.487034 4.075595 3.707315 4.937786 5.182908 16 H 2.768652 3.466121 2.450122 4.755433 5.308193 11 12 13 14 15 11 H 0.000000 12 C 4.535433 0.000000 13 H 4.693609 1.076956 0.000000 14 C 4.937786 1.315414 2.072014 0.000000 15 H 5.389018 2.091297 2.415630 1.073376 0.000000 16 H 5.182908 2.093081 3.042519 1.074707 1.823555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.459388 -0.111614 -0.467563 2 1 0 1.338515 -0.212823 -1.532918 3 6 0 0.759555 1.073031 0.150528 4 1 0 1.188223 1.989710 -0.246844 5 1 0 0.918747 1.080548 1.224007 6 6 0 -0.759555 1.073031 -0.150528 7 1 0 -1.188223 1.989710 0.246844 8 1 0 -0.918747 1.080548 -1.224007 9 6 0 2.190684 -0.984509 0.190900 10 1 0 2.339724 -0.915218 1.252965 11 1 0 2.677383 -1.803664 -0.303314 12 6 0 -1.459388 -0.111614 0.467563 13 1 0 -1.338515 -0.212822 1.532918 14 6 0 -2.190684 -0.984509 -0.190900 15 1 0 -2.677383 -1.803663 0.303314 16 1 0 -2.339724 -0.915218 -1.252965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7598362 2.1814046 1.7816236 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7203368238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. 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 (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= 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=4687201. SCF Done: E(RHF) = -231.691646685 A.U. after 13 cycles Convg = 0.2182D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000227307 0.000756451 0.000714194 2 1 0.000086109 -0.000403501 -0.000249158 3 6 0.000312702 0.000790208 0.000133689 4 1 -0.000087096 0.000020644 -0.000137178 5 1 -0.000182751 -0.000142742 -0.000263513 6 6 -0.000312799 -0.000790139 0.000133719 7 1 0.000087196 -0.000020694 -0.000137115 8 1 0.000182936 0.000142652 -0.000263433 9 6 0.000376449 0.000699939 -0.000067997 10 1 -0.000075477 -0.000370922 -0.000015816 11 1 -0.000118352 -0.000335199 -0.000114360 12 6 0.000226804 -0.000756250 0.000714645 13 1 -0.000085934 0.000403436 -0.000249371 14 6 -0.000376400 -0.000699989 -0.000068003 15 1 0.000118432 0.000335174 -0.000114402 16 1 0.000075488 0.000370932 -0.000015901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790208 RMS 0.000363759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000980664 RMS 0.000209701 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 4 5 DE= -9.66D-05 DEPred=-1.16D-04 R= 8.29D-01 SS= 1.41D+00 RLast= 2.75D-01 DXNew= 2.4000D+00 8.2448D-01 Trust test= 8.29D-01 RLast= 2.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00164 0.00237 0.00258 0.01262 0.01575 Eigenvalues --- 0.02681 0.02681 0.02684 0.03354 0.03997 Eigenvalues --- 0.04022 0.05262 0.05335 0.09101 0.09695 Eigenvalues --- 0.12710 0.12805 0.15077 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16065 0.20806 0.21956 Eigenvalues --- 0.22000 0.22531 0.27372 0.28519 0.29200 Eigenvalues --- 0.36897 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37237 0.37541 Eigenvalues --- 0.53930 0.61578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.10614652D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82467 0.23070 -0.05537 Iteration 1 RMS(Cart)= 0.01179157 RMS(Int)= 0.00006609 Iteration 2 RMS(Cart)= 0.00009257 RMS(Int)= 0.00001131 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001131 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03515 -0.00008 0.00024 -0.00052 -0.00028 2.03487 R2 2.85041 -0.00004 -0.00088 0.00135 0.00047 2.85088 R3 2.48577 0.00024 0.00024 0.00022 0.00046 2.48623 R4 2.05447 -0.00008 0.00013 -0.00048 -0.00035 2.05413 R5 2.05081 -0.00018 0.00030 -0.00095 -0.00065 2.05016 R6 2.92653 0.00098 -0.00113 0.00465 0.00352 2.93005 R7 2.05447 -0.00008 0.00013 -0.00048 -0.00035 2.05413 R8 2.05081 -0.00018 0.00030 -0.00095 -0.00065 2.05016 R9 2.85041 -0.00004 -0.00088 0.00135 0.00047 2.85088 R10 2.03090 -0.00007 0.00019 -0.00045 -0.00026 2.03064 R11 2.02839 -0.00004 0.00007 -0.00025 -0.00017 2.02821 R12 2.03515 -0.00008 0.00024 -0.00052 -0.00028 2.03487 R13 2.48577 0.00024 0.00024 0.00022 0.00046 2.48623 R14 2.02839 -0.00004 0.00007 -0.00025 -0.00017 2.02821 R15 2.03090 -0.00007 0.00019 -0.00045 -0.00026 2.03064 A1 2.01207 0.00006 -0.00123 0.00238 0.00111 2.01318 A2 2.08888 0.00009 0.00026 0.00000 0.00022 2.08911 A3 2.18216 -0.00014 0.00099 -0.00223 -0.00127 2.18089 A4 1.90657 -0.00013 -0.00029 0.00055 0.00026 1.90683 A5 1.92060 -0.00012 0.00033 -0.00124 -0.00091 1.91969 A6 1.95568 0.00026 0.00003 0.00042 0.00045 1.95613 A7 1.87325 0.00016 -0.00115 0.00369 0.00255 1.87580 A8 1.89201 0.00000 0.00077 -0.00145 -0.00068 1.89132 A9 1.91365 -0.00017 0.00025 -0.00180 -0.00155 1.91210 A10 1.89201 0.00000 0.00077 -0.00145 -0.00068 1.89132 A11 1.91365 -0.00017 0.00025 -0.00180 -0.00155 1.91210 A12 1.95568 0.00026 0.00003 0.00042 0.00045 1.95613 A13 1.87325 0.00016 -0.00115 0.00369 0.00255 1.87580 A14 1.90657 -0.00013 -0.00029 0.00055 0.00026 1.90683 A15 1.92060 -0.00012 0.00033 -0.00124 -0.00091 1.91969 A16 2.12822 -0.00017 0.00103 -0.00258 -0.00157 2.12665 A17 2.12707 -0.00007 0.00050 -0.00120 -0.00071 2.12635 A18 2.02788 0.00024 -0.00153 0.00382 0.00228 2.03016 A19 2.01207 0.00006 -0.00123 0.00238 0.00111 2.01318 A20 2.18216 -0.00014 0.00099 -0.00223 -0.00127 2.18089 A21 2.08888 0.00009 0.00026 0.00000 0.00022 2.08911 A22 2.12707 -0.00007 0.00050 -0.00120 -0.00071 2.12635 A23 2.12822 -0.00017 0.00103 -0.00258 -0.00157 2.12665 A24 2.02788 0.00024 -0.00153 0.00382 0.00228 2.03016 D1 -1.11106 -0.00019 -0.00253 -0.00052 -0.00305 -1.11411 D2 3.11980 -0.00023 -0.00116 -0.00460 -0.00576 3.11404 D3 0.98583 -0.00011 -0.00174 -0.00170 -0.00344 0.98238 D4 2.01773 0.00014 0.00121 0.01271 0.01392 2.03165 D5 -0.03459 0.00010 0.00258 0.00862 0.01120 -0.02339 D6 -2.16857 0.00022 0.00200 0.01152 0.01353 -2.15504 D7 3.13595 0.00044 0.00428 0.01031 0.01458 -3.13265 D8 0.00068 -0.00012 0.00099 0.00017 0.00116 0.00184 D9 0.00768 0.00010 0.00039 -0.00347 -0.00308 0.00461 D10 -3.12759 -0.00046 -0.00290 -0.01361 -0.01650 3.13910 D11 -3.05828 -0.00005 -0.00722 0.01776 0.01054 -3.04774 D12 -1.01837 0.00004 -0.00802 0.02036 0.01234 -1.00603 D13 1.11956 -0.00005 -0.00740 0.01778 0.01039 1.12994 D14 -0.95293 -0.00005 -0.00705 0.01774 0.01069 -0.94224 D15 1.08697 0.00004 -0.00784 0.02033 0.01249 1.09947 D16 -3.05828 -0.00005 -0.00722 0.01776 0.01054 -3.04774 D17 1.08697 0.00004 -0.00784 0.02033 0.01249 1.09947 D18 3.12688 0.00013 -0.00864 0.02293 0.01429 3.14118 D19 -1.01837 0.00004 -0.00802 0.02036 0.01234 -1.00603 D20 0.98583 -0.00011 -0.00174 -0.00170 -0.00344 0.98238 D21 -2.16857 0.00022 0.00200 0.01152 0.01353 -2.15504 D22 -1.11106 -0.00019 -0.00253 -0.00052 -0.00305 -1.11411 D23 2.01773 0.00014 0.00121 0.01271 0.01392 2.03165 D24 3.11980 -0.00023 -0.00116 -0.00460 -0.00577 3.11404 D25 -0.03459 0.00010 0.00258 0.00862 0.01120 -0.02339 D26 -3.12759 -0.00046 -0.00290 -0.01361 -0.01650 3.13910 D27 0.00768 0.00010 0.00039 -0.00347 -0.00308 0.00461 D28 0.00068 -0.00012 0.00099 0.00017 0.00116 0.00184 D29 3.13595 0.00044 0.00428 0.01031 0.01458 -3.13265 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.036977 0.001800 NO RMS Displacement 0.011830 0.001200 NO Predicted change in Energy=-2.793126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232401 1.519182 -0.105930 2 1 0 -1.303458 1.569202 -0.205193 3 6 0 0.270432 0.726605 1.075137 4 1 0 -0.049008 1.211229 1.994190 5 1 0 1.355201 0.709755 1.075735 6 6 0 -0.271181 -0.726240 1.075196 7 1 0 0.047611 -1.210548 1.994641 8 1 0 -1.355950 -0.709390 1.075024 9 6 0 0.532950 2.124410 -0.988480 10 1 0 1.605231 2.090198 -0.927331 11 1 0 0.120619 2.674201 -1.812890 12 6 0 0.232485 -1.519223 -0.105244 13 1 0 1.303612 -1.569277 -0.203735 14 6 0 -0.532244 -2.124754 -0.988124 15 1 0 -0.119332 -2.674829 -1.812054 16 1 0 -1.604568 -2.090522 -0.927743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076809 0.000000 3 C 1.508622 2.196895 0.000000 4 H 2.130487 2.557162 1.086997 0.000000 5 H 2.138220 3.073743 1.084900 1.751239 0.000000 6 C 2.537416 2.823835 1.550517 2.155852 2.169608 7 H 3.455753 3.793635 2.155852 2.423704 2.498348 8 H 2.761077 2.614133 2.169608 2.498348 3.060116 9 C 1.315658 2.072242 2.506249 3.173152 2.634070 10 H 2.092283 3.041939 2.766035 3.470501 2.445488 11 H 2.091029 2.415307 3.486585 4.082024 3.705050 12 C 3.073764 3.450722 2.537416 3.455753 2.761077 13 H 3.450721 4.080057 2.823835 3.793635 2.614133 14 C 3.761176 3.853967 3.609929 4.500722 3.982011 15 H 4.529169 4.689985 4.478565 5.440027 4.687109 16 H 3.948187 3.742502 3.932348 4.675363 4.540453 6 7 8 9 10 6 C 0.000000 7 H 1.086997 0.000000 8 H 1.084900 1.751239 0.000000 9 C 3.609929 4.500722 3.982011 0.000000 10 H 3.932348 4.675363 4.540453 1.074567 0.000000 11 H 4.478565 5.440027 4.687109 1.073285 1.824650 12 C 1.508622 2.130487 2.138220 3.761176 3.948187 13 H 2.196895 2.557162 3.073743 3.853967 3.742502 14 C 2.506249 3.173152 2.634070 4.380643 4.726343 15 H 3.486585 4.082024 3.705050 4.912885 5.144156 16 H 2.766035 3.470501 2.445488 4.726343 5.270790 11 12 13 14 15 11 H 0.000000 12 C 4.529169 0.000000 13 H 4.689985 1.076809 0.000000 14 C 4.912885 1.315658 2.072242 0.000000 15 H 5.354409 2.091029 2.415307 1.073285 0.000000 16 H 5.144156 2.092283 3.041939 1.074567 1.824650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.463933 -0.106152 0.467873 2 1 0 -1.345336 -0.205029 1.533554 3 6 0 -0.759909 1.074602 -0.153505 4 1 0 -1.188320 1.993851 0.237656 5 1 0 -0.913429 1.074815 -1.227488 6 6 0 0.759909 1.074602 0.153505 7 1 0 1.188320 1.993851 -0.237656 8 1 0 0.913429 1.074815 1.227488 9 6 0 -2.181825 -0.988867 -0.192735 10 1 0 -2.316232 -0.928102 -1.257130 11 1 0 -2.660225 -1.813037 0.301043 12 6 0 1.463933 -0.106152 -0.467873 13 1 0 1.345336 -0.205029 -1.533554 14 6 0 2.181825 -0.988867 0.192735 15 1 0 2.660225 -1.813037 -0.301043 16 1 0 2.316232 -0.928102 1.257130 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7302272 2.1899987 1.7854541 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7389131909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. 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 (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= 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=4687201. SCF Done: E(RHF) = -231.691662671 A.U. after 13 cycles Convg = 0.2158D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000185397 -0.000485145 -0.000191519 2 1 -0.000019345 0.000096544 0.000141442 3 6 -0.000142912 0.000437462 0.000017712 4 1 0.000061287 -0.000020149 0.000013276 5 1 0.000012306 0.000027798 0.000010977 6 6 0.000142901 -0.000437467 0.000017974 7 1 -0.000061298 0.000020154 0.000013230 8 1 -0.000012313 -0.000027795 0.000010978 9 6 -0.000037474 -0.000208302 -0.000106334 10 1 0.000008214 0.000121819 0.000034154 11 1 0.000029102 0.000143300 0.000080302 12 6 -0.000185263 0.000485099 -0.000191830 13 1 0.000019246 -0.000096502 0.000141494 14 6 0.000037550 0.000208274 -0.000106386 15 1 -0.000029158 -0.000143279 0.000080336 16 1 -0.000008238 -0.000121812 0.000034193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485145 RMS 0.000165030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000209544 RMS 0.000086427 Search for a local minimum. Step number 6 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 4 5 6 DE= -1.60D-05 DEPred=-2.79D-05 R= 5.72D-01 SS= 1.41D+00 RLast= 5.85D-02 DXNew= 2.4000D+00 1.7564D-01 Trust test= 5.72D-01 RLast= 5.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00237 0.00266 0.01261 0.01691 Eigenvalues --- 0.02681 0.02682 0.02706 0.03907 0.04002 Eigenvalues --- 0.04226 0.05210 0.05340 0.09098 0.09664 Eigenvalues --- 0.12709 0.12800 0.14987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16103 0.20943 0.21963 Eigenvalues --- 0.22000 0.23025 0.27553 0.27861 0.28519 Eigenvalues --- 0.36800 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37237 0.37538 Eigenvalues --- 0.53930 0.61574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.76139531D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70487 0.27248 0.01762 0.00502 Iteration 1 RMS(Cart)= 0.00697696 RMS(Int)= 0.00002142 Iteration 2 RMS(Cart)= 0.00002966 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03487 0.00001 0.00009 -0.00007 0.00002 2.03489 R2 2.85088 -0.00020 -0.00009 -0.00042 -0.00052 2.85037 R3 2.48623 0.00002 -0.00012 0.00019 0.00007 2.48630 R4 2.05413 -0.00002 0.00011 -0.00014 -0.00002 2.05410 R5 2.05016 0.00001 0.00023 -0.00019 0.00004 2.05020 R6 2.93005 0.00014 -0.00122 0.00155 0.00033 2.93039 R7 2.05413 -0.00002 0.00011 -0.00014 -0.00002 2.05410 R8 2.05016 0.00001 0.00023 -0.00019 0.00004 2.05020 R9 2.85088 -0.00020 -0.00009 -0.00042 -0.00052 2.85037 R10 2.03064 0.00001 0.00010 -0.00007 0.00003 2.03067 R11 2.02821 0.00000 0.00005 -0.00005 0.00001 2.02822 R12 2.03487 0.00001 0.00009 -0.00007 0.00002 2.03489 R13 2.48623 0.00002 -0.00012 0.00019 0.00007 2.48630 R14 2.02821 0.00000 0.00005 -0.00005 0.00001 2.02822 R15 2.03064 0.00001 0.00010 -0.00007 0.00003 2.03067 A1 2.01318 -0.00010 -0.00040 -0.00014 -0.00053 2.01265 A2 2.08911 0.00003 -0.00003 0.00026 0.00023 2.08934 A3 2.18089 0.00008 0.00042 -0.00012 0.00031 2.18120 A4 1.90683 0.00012 -0.00009 0.00079 0.00070 1.90753 A5 1.91969 0.00001 0.00025 -0.00082 -0.00058 1.91911 A6 1.95613 -0.00020 -0.00013 -0.00044 -0.00057 1.95557 A7 1.87580 -0.00005 -0.00082 0.00061 -0.00021 1.87559 A8 1.89132 0.00005 0.00031 0.00046 0.00077 1.89210 A9 1.91210 0.00007 0.00044 -0.00052 -0.00008 1.91202 A10 1.89132 0.00005 0.00031 0.00046 0.00077 1.89210 A11 1.91210 0.00007 0.00044 -0.00052 -0.00008 1.91202 A12 1.95613 -0.00020 -0.00013 -0.00044 -0.00057 1.95557 A13 1.87580 -0.00005 -0.00082 0.00061 -0.00021 1.87559 A14 1.90683 0.00012 -0.00009 0.00079 0.00070 1.90753 A15 1.91969 0.00001 0.00025 -0.00082 -0.00058 1.91911 A16 2.12665 0.00003 0.00054 -0.00033 0.00022 2.12687 A17 2.12635 0.00002 0.00024 -0.00013 0.00011 2.12647 A18 2.03016 -0.00005 -0.00078 0.00046 -0.00031 2.02985 A19 2.01318 -0.00010 -0.00040 -0.00014 -0.00053 2.01265 A20 2.18089 0.00008 0.00042 -0.00012 0.00031 2.18120 A21 2.08911 0.00003 -0.00003 0.00026 0.00023 2.08934 A22 2.12635 0.00002 0.00024 -0.00013 0.00011 2.12647 A23 2.12665 0.00003 0.00054 -0.00033 0.00022 2.12687 A24 2.03016 -0.00005 -0.00078 0.00046 -0.00031 2.02985 D1 -1.11411 0.00006 -0.00192 -0.00001 -0.00193 -1.11604 D2 3.11404 0.00005 -0.00102 -0.00073 -0.00175 3.11229 D3 0.98238 0.00008 -0.00167 0.00082 -0.00085 0.98153 D4 2.03165 -0.00007 -0.00668 0.00001 -0.00667 2.02498 D5 -0.02339 -0.00009 -0.00577 -0.00071 -0.00649 -0.02987 D6 -2.15504 -0.00005 -0.00642 0.00084 -0.00559 -2.16063 D7 -3.13265 -0.00017 -0.00381 -0.00007 -0.00388 -3.13653 D8 0.00184 0.00007 -0.00016 0.00051 0.00035 0.00219 D9 0.00461 -0.00003 0.00114 -0.00009 0.00105 0.00566 D10 3.13910 0.00021 0.00479 0.00050 0.00528 -3.13881 D11 -3.04774 -0.00005 -0.00413 -0.00487 -0.00901 -3.05675 D12 -1.00603 -0.00004 -0.00470 -0.00418 -0.00887 -1.01491 D13 1.12994 -0.00011 -0.00416 -0.00589 -0.01005 1.11989 D14 -0.94224 0.00001 -0.00411 -0.00386 -0.00797 -0.95021 D15 1.09947 0.00002 -0.00467 -0.00316 -0.00783 1.09163 D16 -3.04774 -0.00005 -0.00413 -0.00487 -0.00901 -3.05675 D17 1.09947 0.00002 -0.00467 -0.00316 -0.00783 1.09163 D18 3.14118 0.00003 -0.00524 -0.00246 -0.00770 3.13348 D19 -1.00603 -0.00004 -0.00470 -0.00418 -0.00887 -1.01491 D20 0.98238 0.00008 -0.00167 0.00082 -0.00085 0.98153 D21 -2.15504 -0.00005 -0.00642 0.00084 -0.00559 -2.16063 D22 -1.11411 0.00006 -0.00192 -0.00001 -0.00193 -1.11604 D23 2.03165 -0.00007 -0.00668 0.00001 -0.00667 2.02498 D24 3.11404 0.00005 -0.00102 -0.00073 -0.00175 3.11229 D25 -0.02339 -0.00009 -0.00577 -0.00071 -0.00649 -0.02987 D26 3.13910 0.00021 0.00479 0.00050 0.00528 -3.13881 D27 0.00461 -0.00003 0.00114 -0.00009 0.00105 0.00566 D28 0.00184 0.00007 -0.00016 0.00051 0.00035 0.00219 D29 -3.13265 -0.00017 -0.00381 -0.00007 -0.00388 -3.13653 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.016621 0.001800 NO RMS Displacement 0.006971 0.001200 NO Predicted change in Energy=-4.277999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230507 1.515857 -0.109761 2 1 0 -1.301279 1.561951 -0.213985 3 6 0 0.268852 0.727286 1.075106 4 1 0 -0.054697 1.213173 1.992039 5 1 0 1.353666 0.712755 1.079639 6 6 0 -0.269601 -0.726921 1.075167 7 1 0 0.053302 -1.212492 1.992494 8 1 0 -1.354417 -0.712388 1.078929 9 6 0 0.536918 2.126215 -0.987016 10 1 0 1.608988 2.098945 -0.918851 11 1 0 0.126690 2.676831 -1.811930 12 6 0 0.230594 -1.515900 -0.109077 13 1 0 1.301438 -1.562029 -0.212530 14 6 0 -0.536213 -2.126559 -0.986663 15 1 0 -0.125404 -2.677459 -1.811098 16 1 0 -1.608331 -2.099266 -0.919263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076819 0.000000 3 C 1.508348 2.196300 0.000000 4 H 2.130749 2.557763 1.086985 0.000000 5 H 2.137580 3.072999 1.084920 1.751108 0.000000 6 C 2.536856 2.822270 1.550694 2.156572 2.169719 7 H 3.455997 3.794861 2.156572 2.428068 2.496162 8 H 2.764279 2.616691 2.169719 2.496162 3.060188 9 C 1.315696 2.072423 2.506234 3.171502 2.633631 10 H 2.092454 3.042179 2.766456 3.467813 2.445541 11 H 2.091131 2.415674 3.486533 4.079875 3.704623 12 C 3.066621 3.439593 2.536856 3.455997 2.764279 13 H 3.439593 4.066127 2.822270 3.794861 2.616691 14 C 3.758938 3.845447 3.611573 4.500926 3.987850 15 H 4.526532 4.680389 4.480837 5.441127 4.694417 16 H 3.952570 3.741150 3.935826 4.675650 4.547141 6 7 8 9 10 6 C 0.000000 7 H 1.086985 0.000000 8 H 1.084920 1.751108 0.000000 9 C 3.611573 4.500926 3.987850 0.000000 10 H 3.935826 4.675650 4.547141 1.074582 0.000000 11 H 4.480837 5.441127 4.694417 1.073288 1.824487 12 C 1.508348 2.130749 2.137580 3.758938 3.952570 13 H 2.196300 2.557763 3.072999 3.845447 3.741150 14 C 2.506234 3.171502 2.633631 4.386081 4.739343 15 H 3.486533 4.079875 3.704623 4.918645 5.159288 16 H 2.766456 3.467813 2.445541 4.739343 5.289246 11 12 13 14 15 11 H 0.000000 12 C 4.526532 0.000000 13 H 4.680390 1.076819 0.000000 14 C 4.918645 1.315696 2.072423 0.000000 15 H 5.360221 2.091131 2.415674 1.073288 0.000000 16 H 5.159288 2.092454 3.042179 1.074582 1.824487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.459978 -0.109462 -0.468513 2 1 0 1.335339 -0.213301 -1.533042 3 6 0 0.760648 1.075093 0.150259 4 1 0 1.188839 1.992224 -0.246048 5 1 0 0.918691 1.079241 1.223599 6 6 0 -0.760648 1.075093 -0.150259 7 1 0 -1.188839 1.992224 0.246048 8 1 0 -0.918691 1.079241 -1.223599 9 6 0 2.184634 -0.986883 0.191837 10 1 0 2.328068 -0.919100 1.254644 11 1 0 2.663156 -1.811558 -0.300987 12 6 0 -1.459978 -0.109462 0.468513 13 1 0 -1.335339 -0.213301 1.533042 14 6 0 -2.184634 -0.986883 -0.191837 15 1 0 -2.663156 -1.811558 0.300987 16 1 0 -2.328068 -0.919100 -1.254644 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7385460 2.1889606 1.7850024 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7518058659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. 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 (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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691666872 A.U. after 14 cycles Convg = 0.1887D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000006080 0.000000291 -0.000011370 2 1 -0.000005736 0.000009517 -0.000009900 3 6 0.000076809 0.000086543 -0.000043959 4 1 -0.000002718 -0.000029103 -0.000017205 5 1 0.000024594 -0.000018319 0.000035138 6 6 -0.000076778 -0.000086558 -0.000043984 7 1 0.000002731 0.000029097 -0.000017214 8 1 -0.000024619 0.000018331 0.000035114 9 6 -0.000046715 -0.000010424 0.000051220 10 1 0.000004407 0.000004846 0.000000557 11 1 0.000003059 -0.000010731 -0.000004465 12 6 -0.000006072 -0.000000296 -0.000011374 13 1 0.000005743 -0.000009521 -0.000009892 14 6 0.000046679 0.000010443 0.000051248 15 1 -0.000003055 0.000010730 -0.000004471 16 1 -0.000004407 -0.000004847 0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086558 RMS 0.000031713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000062006 RMS 0.000018919 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -4.20D-06 DEPred=-4.28D-06 R= 9.82D-01 SS= 1.41D+00 RLast= 3.18D-02 DXNew= 2.4000D+00 9.5355D-02 Trust test= 9.82D-01 RLast= 3.18D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00237 0.00279 0.01262 0.01671 Eigenvalues --- 0.02681 0.02681 0.02723 0.03949 0.04005 Eigenvalues --- 0.04656 0.05228 0.05339 0.09094 0.09652 Eigenvalues --- 0.12705 0.12845 0.15142 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16176 0.20999 0.21961 Eigenvalues --- 0.22000 0.22670 0.27175 0.27799 0.28519 Eigenvalues --- 0.36845 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37248 0.37572 Eigenvalues --- 0.53930 0.61781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.65566266D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83468 0.11314 0.04658 -0.00335 0.00895 Iteration 1 RMS(Cart)= 0.00188438 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03489 0.00001 0.00000 0.00001 0.00002 2.03491 R2 2.85037 -0.00001 0.00017 -0.00021 -0.00004 2.85033 R3 2.48630 -0.00006 -0.00004 -0.00006 -0.00010 2.48621 R4 2.05410 -0.00003 0.00002 -0.00008 -0.00006 2.05405 R5 2.05020 0.00002 0.00003 0.00003 0.00006 2.05027 R6 2.93039 0.00005 -0.00030 0.00043 0.00013 2.93051 R7 2.05410 -0.00003 0.00002 -0.00008 -0.00006 2.05405 R8 2.05020 0.00002 0.00003 0.00003 0.00006 2.05027 R9 2.85037 -0.00001 0.00017 -0.00021 -0.00004 2.85033 R10 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R11 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02822 R12 2.03489 0.00001 0.00000 0.00001 0.00002 2.03491 R13 2.48630 -0.00006 -0.00004 -0.00006 -0.00010 2.48621 R14 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02822 R15 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 A1 2.01265 0.00001 0.00007 -0.00002 0.00004 2.01269 A2 2.08934 -0.00001 -0.00004 -0.00001 -0.00005 2.08929 A3 2.18120 0.00000 -0.00003 0.00004 0.00001 2.18121 A4 1.90753 0.00000 -0.00011 -0.00001 -0.00012 1.90741 A5 1.91911 0.00004 0.00010 0.00033 0.00042 1.91954 A6 1.95557 -0.00001 0.00007 -0.00011 -0.00004 1.95553 A7 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A8 1.89210 -0.00002 -0.00006 -0.00023 -0.00029 1.89181 A9 1.91202 0.00000 0.00006 0.00003 0.00009 1.91211 A10 1.89210 -0.00002 -0.00006 -0.00023 -0.00029 1.89181 A11 1.91202 0.00000 0.00006 0.00003 0.00009 1.91211 A12 1.95557 -0.00001 0.00007 -0.00011 -0.00004 1.95553 A13 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A14 1.90753 0.00000 -0.00011 -0.00001 -0.00012 1.90741 A15 1.91911 0.00004 0.00010 0.00033 0.00042 1.91954 A16 2.12687 0.00000 0.00003 0.00000 0.00003 2.12690 A17 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A18 2.02985 0.00000 -0.00003 -0.00001 -0.00005 2.02980 A19 2.01265 0.00001 0.00007 -0.00002 0.00004 2.01269 A20 2.18120 0.00000 -0.00003 0.00004 0.00001 2.18121 A21 2.08934 -0.00001 -0.00004 -0.00001 -0.00005 2.08929 A22 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A23 2.12687 0.00000 0.00003 0.00000 0.00003 2.12690 A24 2.02985 0.00000 -0.00003 -0.00001 -0.00005 2.02980 D1 -1.11604 0.00001 -0.00180 0.00000 -0.00180 -1.11784 D2 3.11229 -0.00001 -0.00171 -0.00017 -0.00189 3.11040 D3 0.98153 -0.00002 -0.00190 -0.00037 -0.00227 0.97926 D4 2.02498 0.00001 -0.00198 -0.00006 -0.00205 2.02294 D5 -0.02987 -0.00001 -0.00189 -0.00024 -0.00213 -0.03200 D6 -2.16063 -0.00002 -0.00209 -0.00043 -0.00252 -2.16315 D7 -3.13653 -0.00001 -0.00003 -0.00017 -0.00021 -3.13674 D8 0.00219 -0.00001 -0.00004 -0.00030 -0.00035 0.00185 D9 0.00566 0.00000 0.00016 -0.00011 0.00005 0.00570 D10 -3.13881 -0.00001 0.00015 -0.00024 -0.00009 -3.13890 D11 -3.05675 0.00002 0.00063 -0.00034 0.00028 -3.05647 D12 -1.01491 0.00000 0.00055 -0.00047 0.00008 -1.01483 D13 1.11989 0.00004 0.00076 -0.00011 0.00066 1.12055 D14 -0.95021 0.00000 0.00049 -0.00058 -0.00009 -0.95030 D15 1.09163 -0.00002 0.00042 -0.00071 -0.00029 1.09134 D16 -3.05675 0.00002 0.00063 -0.00034 0.00028 -3.05647 D17 1.09163 -0.00002 0.00042 -0.00071 -0.00029 1.09134 D18 3.13348 -0.00003 0.00034 -0.00083 -0.00049 3.13298 D19 -1.01491 0.00000 0.00055 -0.00047 0.00008 -1.01483 D20 0.98153 -0.00002 -0.00190 -0.00037 -0.00227 0.97926 D21 -2.16063 -0.00002 -0.00209 -0.00043 -0.00252 -2.16315 D22 -1.11604 0.00001 -0.00180 0.00000 -0.00180 -1.11784 D23 2.02498 0.00001 -0.00198 -0.00006 -0.00205 2.02294 D24 3.11229 -0.00001 -0.00171 -0.00017 -0.00189 3.11040 D25 -0.02987 -0.00001 -0.00189 -0.00024 -0.00213 -0.03200 D26 -3.13881 -0.00001 0.00015 -0.00024 -0.00009 -3.13890 D27 0.00566 0.00000 0.00016 -0.00011 0.00005 0.00570 D28 0.00219 -0.00001 -0.00004 -0.00030 -0.00035 0.00185 D29 -3.13653 -0.00001 -0.00003 -0.00017 -0.00021 -3.13674 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006600 0.001800 NO RMS Displacement 0.001884 0.001200 NO Predicted change in Energy=-1.707697D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229944 1.516106 -0.110227 2 1 0 -1.300682 1.561042 -0.215383 3 6 0 0.269315 0.727150 1.074400 4 1 0 -0.054106 1.212977 1.991374 5 1 0 1.354154 0.712045 1.079185 6 6 0 -0.270063 -0.726785 1.074460 7 1 0 0.052712 -1.212296 1.991828 8 1 0 -1.354905 -0.711678 1.078476 9 6 0 0.537472 2.128303 -0.986130 10 1 0 1.609522 2.102438 -0.916983 11 1 0 0.127312 2.679038 -1.810995 12 6 0 0.230031 -1.516148 -0.109543 13 1 0 1.300842 -1.561121 -0.213929 14 6 0 -0.536767 -2.128647 -0.985777 15 1 0 -0.126026 -2.679666 -1.810162 16 1 0 -1.608866 -2.102758 -0.917394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076827 0.000000 3 C 1.508327 2.196317 0.000000 4 H 2.130618 2.558295 1.086954 0.000000 5 H 2.137892 3.073248 1.084954 1.751061 0.000000 6 C 2.536859 2.821352 1.550760 2.156396 2.169870 7 H 3.455822 3.794056 2.156396 2.427624 2.495948 8 H 2.764340 2.615773 2.169870 2.495948 3.060390 9 C 1.315644 2.072352 2.506177 3.170697 2.634063 10 H 2.092433 3.042143 2.766437 3.466603 2.446036 11 H 2.091089 2.415586 3.486479 4.079247 3.705043 12 C 3.066943 3.438515 2.536859 3.455822 2.764340 13 H 3.438515 4.063968 2.821352 3.794056 2.615773 14 C 3.760977 3.845891 3.612433 4.501426 3.988632 15 H 4.528253 4.680464 4.481449 5.441462 4.694994 16 H 3.955896 3.743158 3.937409 4.676783 4.548509 6 7 8 9 10 6 C 0.000000 7 H 1.086954 0.000000 8 H 1.084954 1.751061 0.000000 9 C 3.612433 4.501426 3.988632 0.000000 10 H 3.937409 4.676783 4.548509 1.074589 0.000000 11 H 4.481449 5.441462 4.694994 1.073285 1.824464 12 C 1.508327 2.130618 2.137892 3.760977 3.955896 13 H 2.196317 2.558295 3.073248 3.845891 3.743158 14 C 2.506177 3.170697 2.634063 4.390400 4.744825 15 H 3.486479 4.079247 3.705043 4.922989 5.165115 16 H 2.766437 3.466603 2.446036 4.744825 5.295440 11 12 13 14 15 11 H 0.000000 12 C 4.528253 0.000000 13 H 4.680464 1.076827 0.000000 14 C 4.922989 1.315644 2.072352 0.000000 15 H 5.364689 2.091089 2.415586 1.073285 0.000000 16 H 5.165115 2.092433 3.042143 1.074589 1.824464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=C02 [X(C6H10)] 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 -0.256782 1.511819 -0.109866 2 1 0 -1.328185 1.537818 -0.214637 3 6 0 0.256782 0.731627 1.074449 4 1 0 -0.074860 1.211501 1.991620 5 1 0 1.341720 0.735721 1.078850 6 6 0 -0.256782 -0.731627 1.074449 7 1 0 0.074860 -1.211501 1.991620 8 1 0 -1.341720 -0.735721 1.078850 9 6 0 0.499368 2.137647 -0.985934 10 1 0 1.571733 2.130746 -0.917169 11 1 0 0.079233 2.681174 -1.810559 12 6 0 0.256782 -1.511819 -0.109866 13 1 0 1.328185 -1.537818 -0.214637 14 6 0 -0.499368 -2.137647 -0.985934 15 1 0 -0.079233 -2.681174 -1.810559 16 1 0 -1.571733 -2.130746 -0.917169 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453044 2.1862295 1.7837403 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 218.7350136216 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Virtual (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. SCF Done: E(RHF) = -231.691667013 A.U. after 14 cycles Convg = 0.9448D-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 0.000002693 -0.000013094 0.000014844 2 1 0.000001426 -0.000004761 -0.000001880 3 6 -0.000004494 0.000041585 -0.000004087 4 1 -0.000003063 -0.000004368 0.000008417 5 1 -0.000008138 -0.000009475 -0.000001375 6 6 0.000004493 -0.000041574 -0.000004078 7 1 0.000003059 0.000004367 0.000008419 8 1 0.000008142 0.000009474 -0.000001373 9 6 0.000005860 0.000008330 -0.000015702 10 1 0.000000427 -0.000003138 -0.000001940 11 1 0.000000286 0.000003377 0.000001719 12 6 -0.000002709 0.000013101 0.000014845 13 1 -0.000001418 0.000004754 -0.000001880 14 6 -0.000005851 -0.000008332 -0.000015699 15 1 -0.000000283 -0.000003382 0.000001712 16 1 -0.000000427 0.000003137 -0.000001941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041585 RMS 0.000010857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018427 RMS 0.000005623 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -1.41D-07 DEPred=-1.71D-07 R= 8.27D-01 Trust test= 8.27D-01 RLast= 7.49D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00299 0.01262 0.01709 Eigenvalues --- 0.02681 0.02681 0.02782 0.04005 0.04292 Eigenvalues --- 0.04970 0.05190 0.05340 0.08857 0.09093 Eigenvalues --- 0.12705 0.12827 0.15003 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16209 0.21031 0.21961 Eigenvalues --- 0.22000 0.22665 0.26402 0.27636 0.28519 Eigenvalues --- 0.36824 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37360 0.38090 Eigenvalues --- 0.53930 0.63378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.12799667D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97005 0.08229 -0.03720 -0.01622 0.00108 Iteration 1 RMS(Cart)= 0.00032957 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 2.66D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R2 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R3 2.48621 0.00002 0.00001 0.00000 0.00002 2.48622 R4 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R5 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R6 2.93051 0.00002 0.00006 0.00003 0.00009 2.93060 R7 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R8 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R9 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R13 2.48621 0.00002 0.00001 0.00000 0.00002 2.48622 R14 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.01269 -0.00001 -0.00002 0.00001 -0.00001 2.01268 A2 2.08929 0.00000 0.00002 -0.00004 -0.00002 2.08927 A3 2.18121 0.00001 0.00000 0.00003 0.00003 2.18124 A4 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A5 1.91954 0.00000 -0.00006 0.00008 0.00003 1.91956 A6 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A7 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A8 1.89181 0.00000 0.00004 -0.00009 -0.00005 1.89176 A9 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A10 1.89181 0.00000 0.00004 -0.00009 -0.00005 1.89176 A11 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A12 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A13 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A14 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A15 1.91954 0.00000 -0.00006 0.00008 0.00003 1.91956 A16 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A17 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A18 2.02980 0.00000 0.00001 0.00000 0.00001 2.02981 A19 2.01269 -0.00001 -0.00002 0.00001 -0.00001 2.01268 A20 2.18121 0.00001 0.00000 0.00003 0.00003 2.18124 A21 2.08929 0.00000 0.00002 -0.00004 -0.00002 2.08927 A22 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A23 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A24 2.02980 0.00000 0.00001 0.00000 0.00001 2.02981 D1 -1.11784 0.00000 -0.00018 0.00014 -0.00004 -1.11788 D2 3.11040 -0.00001 -0.00020 0.00004 -0.00017 3.11024 D3 0.97926 0.00000 -0.00011 0.00007 -0.00004 0.97922 D4 2.02294 0.00000 -0.00015 0.00017 0.00003 2.02296 D5 -0.03200 0.00000 -0.00017 0.00007 -0.00010 -0.03210 D6 -2.16315 0.00000 -0.00008 0.00010 0.00002 -2.16312 D7 -3.13674 0.00000 0.00005 0.00007 0.00012 -3.13662 D8 0.00185 0.00000 0.00005 0.00007 0.00012 0.00197 D9 0.00570 0.00000 0.00001 0.00003 0.00005 0.00575 D10 -3.13890 0.00000 0.00002 0.00004 0.00006 -3.13884 D11 -3.05647 0.00000 -0.00037 -0.00014 -0.00050 -3.05697 D12 -1.01483 0.00000 -0.00033 -0.00021 -0.00054 -1.01536 D13 1.12055 -0.00001 -0.00044 -0.00015 -0.00059 1.11996 D14 -0.95030 0.00000 -0.00030 -0.00012 -0.00042 -0.95072 D15 1.09134 0.00000 -0.00026 -0.00019 -0.00045 1.09089 D16 -3.05647 0.00000 -0.00037 -0.00014 -0.00050 -3.05697 D17 1.09134 0.00000 -0.00026 -0.00019 -0.00045 1.09089 D18 3.13298 0.00000 -0.00022 -0.00027 -0.00049 3.13250 D19 -1.01483 0.00000 -0.00033 -0.00021 -0.00054 -1.01536 D20 0.97926 0.00000 -0.00011 0.00007 -0.00004 0.97922 D21 -2.16315 0.00000 -0.00008 0.00010 0.00002 -2.16312 D22 -1.11784 0.00000 -0.00018 0.00014 -0.00004 -1.11788 D23 2.02294 0.00000 -0.00015 0.00017 0.00003 2.02296 D24 3.11040 -0.00001 -0.00020 0.00004 -0.00017 3.11024 D25 -0.03200 0.00000 -0.00017 0.00007 -0.00010 -0.03210 D26 -3.13890 0.00000 0.00002 0.00004 0.00006 -3.13884 D27 0.00570 0.00000 0.00001 0.00003 0.00005 0.00575 D28 0.00185 0.00000 0.00005 0.00007 0.00012 0.00197 D29 -3.13674 0.00000 0.00005 0.00007 0.00012 -3.13662 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000799 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-1.008363D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3156 -DE/DX = 0.0 ! ! R4 R(3,4) 1.087 -DE/DX = 0.0 ! ! R5 R(3,5) 1.085 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5508 -DE/DX = 0.0 ! ! R7 R(6,7) 1.087 -DE/DX = 0.0 ! ! R8 R(6,8) 1.085 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5083 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0733 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3156 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3188 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.7073 -DE/DX = 0.0 ! ! A3 A(3,1,9) 124.9739 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2864 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9813 -DE/DX = 0.0 ! ! A6 A(1,3,6) 112.0435 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4587 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.3928 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.5558 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.3928 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.5558 -DE/DX = 0.0 ! ! A12 A(3,6,12) 112.0435 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.4587 -DE/DX = 0.0 ! ! A14 A(7,6,12) 109.2864 -DE/DX = 0.0 ! ! A15 A(8,6,12) 109.9813 -DE/DX = 0.0 ! ! A16 A(1,9,10) 121.8624 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.8384 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.299 -DE/DX = 0.0 ! ! A19 A(6,12,13) 115.3188 -DE/DX = 0.0 ! ! A20 A(6,12,14) 124.9739 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7073 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8384 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8624 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.299 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -64.0477 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 178.213 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 56.1075 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) 115.9056 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) -1.8337 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) -123.9392 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -179.7218 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 0.1058 -DE/DX = 0.0 ! ! D9 D(3,1,9,10) 0.3268 -DE/DX = 0.0 ! ! D10 D(3,1,9,11) -179.8456 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -175.1226 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -58.1452 -DE/DX = 0.0 ! ! D13 D(1,3,6,12) 64.2028 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -54.448 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 62.5294 -DE/DX = 0.0 ! ! D16 D(4,3,6,12) -175.1226 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 62.5294 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) 179.5068 -DE/DX = 0.0 ! ! D19 D(5,3,6,12) -58.1452 -DE/DX = 0.0 ! ! D20 D(3,6,12,13) 56.1075 -DE/DX = 0.0 ! ! D21 D(3,6,12,14) -123.9392 -DE/DX = 0.0 ! ! D22 D(7,6,12,13) -64.0477 -DE/DX = 0.0 ! ! D23 D(7,6,12,14) 115.9056 -DE/DX = 0.0 ! ! D24 D(8,6,12,13) 178.213 -DE/DX = 0.0 ! ! D25 D(8,6,12,14) -1.8337 -DE/DX = 0.0 ! ! D26 D(6,12,14,15) -179.8456 -DE/DX = 0.0 ! ! D27 D(6,12,14,16) 0.3268 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1058 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.7218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229944 1.516106 -0.110227 2 1 0 -1.300682 1.561042 -0.215383 3 6 0 0.269315 0.727150 1.074400 4 1 0 -0.054106 1.212977 1.991374 5 1 0 1.354154 0.712045 1.079185 6 6 0 -0.270063 -0.726785 1.074460 7 1 0 0.052712 -1.212296 1.991828 8 1 0 -1.354905 -0.711678 1.078476 9 6 0 0.537472 2.128303 -0.986130 10 1 0 1.609522 2.102438 -0.916983 11 1 0 0.127312 2.679038 -1.810995 12 6 0 0.230031 -1.516148 -0.109543 13 1 0 1.300842 -1.561121 -0.213929 14 6 0 -0.536767 -2.128647 -0.985777 15 1 0 -0.126026 -2.679666 -1.810162 16 1 0 -1.608866 -2.102758 -0.917394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076827 0.000000 3 C 1.508327 2.196317 0.000000 4 H 2.130618 2.558295 1.086954 0.000000 5 H 2.137892 3.073248 1.084954 1.751061 0.000000 6 C 2.536859 2.821352 1.550760 2.156396 2.169870 7 H 3.455822 3.794056 2.156396 2.427624 2.495948 8 H 2.764340 2.615773 2.169870 2.495948 3.060390 9 C 1.315644 2.072352 2.506177 3.170697 2.634063 10 H 2.092433 3.042143 2.766437 3.466603 2.446036 11 H 2.091089 2.415586 3.486479 4.079247 3.705043 12 C 3.066943 3.438515 2.536859 3.455822 2.764340 13 H 3.438515 4.063968 2.821352 3.794056 2.615773 14 C 3.760977 3.845891 3.612433 4.501426 3.988632 15 H 4.528253 4.680464 4.481449 5.441462 4.694994 16 H 3.955896 3.743158 3.937409 4.676783 4.548509 6 7 8 9 10 6 C 0.000000 7 H 1.086954 0.000000 8 H 1.084954 1.751061 0.000000 9 C 3.612433 4.501426 3.988632 0.000000 10 H 3.937409 4.676783 4.548509 1.074589 0.000000 11 H 4.481449 5.441462 4.694994 1.073285 1.824464 12 C 1.508327 2.130618 2.137892 3.760977 3.955896 13 H 2.196317 2.558295 3.073248 3.845891 3.743158 14 C 2.506177 3.170697 2.634063 4.390400 4.744825 15 H 3.486479 4.079247 3.705043 4.922989 5.165115 16 H 2.766437 3.466603 2.446036 4.744825 5.295440 11 12 13 14 15 11 H 0.000000 12 C 4.528253 0.000000 13 H 4.680464 1.076827 0.000000 14 C 4.922989 1.315644 2.072352 0.000000 15 H 5.364689 2.091089 2.415586 1.073285 0.000000 16 H 5.165115 2.092433 3.042143 1.074589 1.824464 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 -0.256782 1.511819 -0.109866 2 1 0 -1.328185 1.537818 -0.214637 3 6 0 0.256782 0.731627 1.074449 4 1 0 -0.074860 1.211501 1.991620 5 1 0 1.341720 0.735721 1.078850 6 6 0 -0.256782 -0.731627 1.074449 7 1 0 0.074860 -1.211501 1.991620 8 1 0 -1.341720 -0.735721 1.078850 9 6 0 0.499368 2.137647 -0.985934 10 1 0 1.571733 2.130746 -0.917169 11 1 0 0.079233 2.681174 -1.810559 12 6 0 0.256782 -1.511819 -0.109866 13 1 0 1.328185 -1.537818 -0.214637 14 6 0 -0.499368 -2.137647 -0.985934 15 1 0 -0.079233 -2.681174 -1.810559 16 1 0 -1.571733 -2.130746 -0.917169 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453044 2.1862295 1.7837403 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (?A) (?A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15426 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59898 -0.55354 -0.52381 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46621 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19005 0.19675 0.28443 0.28765 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33117 0.35712 0.36479 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38903 0.44020 0.50066 0.52802 Alpha virt. eigenvalues -- 0.59281 0.61878 0.84681 0.90491 0.93239 Alpha virt. eigenvalues -- 0.94762 0.94782 1.01703 1.02382 1.05187 Alpha virt. eigenvalues -- 1.08796 1.09196 1.12181 1.12278 1.14995 Alpha virt. eigenvalues -- 1.19763 1.23011 1.27926 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37255 1.40326 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46237 1.48697 1.62140 1.62822 1.65849 Alpha virt. eigenvalues -- 1.72963 1.76961 1.97848 2.18674 2.25570 Alpha virt. eigenvalues -- 2.49051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266743 0.398151 0.267084 -0.048825 -0.050525 -0.090300 2 H 0.398151 0.461019 -0.041260 -0.000154 0.002267 -0.000404 3 C 0.267084 -0.041260 5.458647 0.387698 0.391224 0.248406 4 H -0.048825 -0.000154 0.387698 0.503827 -0.023227 -0.045026 5 H -0.050525 0.002267 0.391224 -0.023227 0.500997 -0.041192 6 C -0.090300 -0.000404 0.248406 -0.045026 -0.041192 5.458647 7 H 0.003923 -0.000024 -0.045026 -0.001411 -0.001292 0.387698 8 H -0.001260 0.001946 -0.041192 -0.001292 0.002907 0.391224 9 C 0.549008 -0.040203 -0.078352 0.000533 0.001955 0.000849 10 H -0.055068 0.002328 -0.001965 0.000080 0.002358 0.000001 11 H -0.051147 -0.002165 0.002631 -0.000064 0.000056 -0.000071 12 C 0.001770 0.000186 -0.090300 0.003923 -0.001260 0.267084 13 H 0.000186 0.000019 -0.000404 -0.000024 0.001946 -0.041260 14 C 0.000695 0.000059 0.000849 -0.000049 0.000081 -0.078352 15 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.002631 16 H 0.000027 0.000028 0.000001 0.000000 0.000004 -0.001965 7 8 9 10 11 12 1 C 0.003923 -0.001260 0.549008 -0.055068 -0.051147 0.001770 2 H -0.000024 0.001946 -0.040203 0.002328 -0.002165 0.000186 3 C -0.045026 -0.041192 -0.078352 -0.001965 0.002631 -0.090300 4 H -0.001411 -0.001292 0.000533 0.000080 -0.000064 0.003923 5 H -0.001292 0.002907 0.001955 0.002358 0.000056 -0.001260 6 C 0.387698 0.391224 0.000849 0.000001 -0.000071 0.267084 7 H 0.503827 -0.023227 -0.000049 0.000000 0.000001 -0.048825 8 H -0.023227 0.500997 0.000081 0.000004 0.000001 -0.050525 9 C -0.000049 0.000081 5.187656 0.399980 0.396373 0.000695 10 H 0.000000 0.000004 0.399980 0.471999 -0.021818 0.000027 11 H 0.000001 0.000001 0.396373 -0.021818 0.467190 0.000006 12 C -0.048825 -0.050525 0.000695 0.000027 0.000006 5.266743 13 H -0.000154 0.002267 0.000059 0.000028 0.000001 0.398151 14 C 0.000533 0.001955 -0.000064 0.000000 0.000004 0.549008 15 H -0.000064 0.000056 0.000004 0.000000 0.000000 -0.051147 16 H 0.000080 0.002358 0.000000 0.000000 0.000000 -0.055068 13 14 15 16 1 C 0.000186 0.000695 0.000006 0.000027 2 H 0.000019 0.000059 0.000001 0.000028 3 C -0.000404 0.000849 -0.000071 0.000001 4 H -0.000024 -0.000049 0.000001 0.000000 5 H 0.001946 0.000081 0.000001 0.000004 6 C -0.041260 -0.078352 0.002631 -0.001965 7 H -0.000154 0.000533 -0.000064 0.000080 8 H 0.002267 0.001955 0.000056 0.002358 9 C 0.000059 -0.000064 0.000004 0.000000 10 H 0.000028 0.000000 0.000000 0.000000 11 H 0.000001 0.000004 0.000000 0.000000 12 C 0.398151 0.549008 -0.051147 -0.055068 13 H 0.461019 -0.040203 -0.002165 0.002328 14 C -0.040203 5.187656 0.396373 0.399980 15 H -0.002165 0.396373 0.467190 -0.021818 16 H 0.002328 0.399980 -0.021818 0.471999 Mulliken atomic charges: 1 1 C -0.190466 2 H 0.218206 3 C -0.457970 4 H 0.224010 5 H 0.213699 6 C -0.457970 7 H 0.224010 8 H 0.213699 9 C -0.418525 10 H 0.202046 11 H 0.209002 12 C -0.190466 13 H 0.218206 14 C -0.418525 15 H 0.209002 16 H 0.202046 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027740 3 C -0.020262 6 C -0.020262 9 C -0.007478 12 C 0.027740 14 C -0.007478 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3017 YY= -41.7992 ZZ= -38.3918 XY= -0.1599 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5293 YY= -2.9683 ZZ= 0.4391 XY= -0.1599 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2401 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9288 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1586 XYZ= -0.7348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9578 YYYY= -702.9513 ZZZZ= -250.2678 XXXY= -34.7122 XXXZ= 0.0000 YYYX= -40.9787 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1963 XXZZ= -62.3003 YYZZ= -134.0426 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5193 N-N= 2.187350136216D+02 E-N=-9.757211244590D+02 KE= 2.312793724207D+02 Symmetry A KE= 1.166990423234D+02 Symmetry B KE= 1.145803300973D+02 1|1|UNPC-CHWS-136|FOpt|RHF|3-21G|C6H10|JM3109|08-Dec-2011|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-0.2299438063,1.51 61055847,-0.1102270174|H,-1.3006816726,1.5610424308,-0.2153829052|C,0. 2693153071,0.7271503404,1.0744000354|H,-0.0541060644,1.2129765393,1.99 13735965|H,1.3541539533,0.7120450403,1.0791854178|C,-0.2700632781,-0.7 26785229,1.0744600706|H,0.0527115802,-1.2122958427,1.9918284948|H,-1.3 549050262,-0.7116784148,1.0784755522|C,0.5374717865,2.1283029829,-0.98 61304212|H,1.609521863,2.102437522,-0.9169832499|H,0.1273121398,2.6790 381539,-1.810994687|C,0.2300306582,-1.5161479789,-0.1095432223|H,1.300 8423774,-1.5611208752,-0.2139288534|C,-0.5367673945,-2.1286468196,-0.9 857766591|H,-0.1260264704,-2.679665732,-1.81016205|H,-1.6088659434,-2. 1027576977,-0.9173940963||Version=IA32W-G09RevB.01|HF=-231.691667|RMSD =9.448e-009|RMSF=1.086e-005|Dipole=-0.0000528,0.0000258,0.1497043|Quad rupole=1.8749488,-2.2013993,0.3264505,-0.1911623,0.0005787,0.0003675|P G=C02 [X(C6H10)]||@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 15:53:14 2011.