Entering Link 1 = C:\G09W\l1.exe PID= 3320. 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\jm_anti2.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 -1.82802 0.56329 -0.30997 H -1.99918 1.59823 -0.52092 C -0.45725 -0.06844 -0.61577 H -0.01114 0.43339 -1.44887 H -0.58636 -1.1043 -0.85078 C 0.45727 0.06845 0.6157 H 0.58637 1.10431 0.8507 H 0.01116 -0.43337 1.4488 C -2.81753 -0.1916 0.22632 H -2.64637 -1.22654 0.43727 H -3.76995 0.24733 0.43879 C 1.82804 -0.56327 0.30989 H 1.99919 -1.59822 0.52084 C 2.81754 0.19161 -0.22639 H 3.76996 -0.24732 -0.43887 H 2.64639 1.22655 -0.43735 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) -30.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -150.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 90.0 estimate D2E/DX2 ! ! D4 D(9,1,3,4) 150.0 estimate D2E/DX2 ! ! D5 D(9,1,3,5) 30.0 estimate D2E/DX2 ! ! D6 D(9,1,3,6) -90.0 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) -60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,12) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) -180.0 estimate D2E/DX2 ! ! D16 D(4,3,6,12) -60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 180.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -60.0 estimate D2E/DX2 ! ! D19 D(5,3,6,12) 60.0 estimate D2E/DX2 ! ! D20 D(3,6,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(3,6,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(7,6,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(7,6,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(8,6,12,13) 30.0 estimate D2E/DX2 ! ! D25 D(8,6,12,14) -150.0 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 -1.828024 0.563285 -0.309967 2 1 0 -1.999178 1.598228 -0.520919 3 6 0 -0.457254 -0.068438 -0.615772 4 1 0 -0.011143 0.433387 -1.448873 5 1 0 -0.586360 -1.104297 -0.850776 6 6 0 0.457266 0.068450 0.615697 7 1 0 0.586373 1.104309 0.850701 8 1 0 0.011156 -0.433375 1.448798 9 6 0 -2.817527 -0.191597 0.226320 10 1 0 -2.646372 -1.226538 0.437273 11 1 0 -3.769946 0.247327 0.438793 12 6 0 1.828036 -0.563273 0.309892 13 1 0 1.999191 -1.598215 0.520844 14 6 0 2.817540 0.191609 -0.226395 15 1 0 3.769957 -0.247315 -0.438870 16 1 0 2.646385 1.226551 -0.437346 --------------------------------------------------------------------- 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 2.483995 1.070000 0.000000 5 H 2.148263 3.067328 1.070000 1.747303 0.000000 6 C 2.514809 3.109057 1.540000 2.148263 2.148263 7 H 2.732978 2.968226 2.148263 2.468846 3.024610 8 H 2.732978 3.471114 2.148263 3.024610 2.468846 9 C 1.355200 2.105120 2.509019 3.327561 2.640315 10 H 2.105120 3.052261 2.691159 3.641062 2.432625 11 H 2.105120 2.425200 3.490808 4.210284 3.691218 12 C 3.875582 4.473243 2.514809 2.732978 2.732978 13 H 4.473243 5.223932 3.109057 3.471114 2.968226 14 C 4.661157 5.026538 3.308098 3.091012 3.695370 15 H 5.657834 6.057696 4.234691 3.972428 4.458877 16 H 4.525095 4.661157 3.367701 2.952076 4.006797 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 3.308098 3.695370 3.091012 0.000000 10 H 3.367700 4.006796 2.952075 1.070000 0.000000 11 H 4.234692 4.458878 3.972429 1.070000 1.853294 12 C 1.540000 2.148263 2.148263 4.661157 4.525094 13 H 2.272510 3.067328 2.483995 5.026538 4.661156 14 C 2.509019 2.640315 3.327561 5.666196 5.683830 15 H 3.490808 3.691219 4.210284 6.621218 6.549488 16 H 2.691159 2.432624 3.641061 5.683831 5.898804 11 12 13 14 15 11 H 0.000000 12 C 5.657834 0.000000 13 H 6.057697 1.070000 0.000000 14 C 6.621219 1.355200 2.105120 0.000000 15 H 7.606911 2.105120 2.425200 1.070000 0.000000 16 H 6.549489 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 1.846592 -0.583422 0.068914 2 1 0 2.053432 -1.520366 0.542467 3 6 0 0.455164 -0.316238 -0.534527 4 1 0 0.027299 -1.238989 -0.866733 5 1 0 0.548759 0.352706 -1.364378 6 6 0 -0.455164 0.316238 0.534527 7 1 0 -0.548759 -0.352706 1.364378 8 1 0 -0.027299 1.238989 0.866733 9 6 0 2.809078 0.368136 0.000167 10 1 0 2.602238 1.305081 -0.473384 11 1 0 3.775850 0.182494 0.419440 12 6 0 -1.846592 0.583422 -0.068914 13 1 0 -2.053432 1.520366 -0.542467 14 6 0 -2.809078 -0.368136 -0.000167 15 1 0 -3.775849 -0.182495 -0.419442 16 1 0 -2.602238 -1.305080 0.473386 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781215 1.4814250 1.4308005 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8816348620 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) = -231.682792766 A.U. after 11 cycles Convg = 0.5848D-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 -- -11.17707 -11.17680 -11.16486 -11.16464 -11.16028 Alpha occ. eigenvalues -- -11.16027 -1.09430 -1.04077 -0.96654 -0.86334 Alpha occ. eigenvalues -- -0.75795 -0.75725 -0.66595 -0.62825 -0.61003 Alpha occ. eigenvalues -- -0.56484 -0.54674 -0.52998 -0.51348 -0.48625 Alpha occ. eigenvalues -- -0.45901 -0.36317 -0.34195 Alpha virt. eigenvalues -- 0.17009 0.18826 0.27441 0.29485 0.31030 Alpha virt. eigenvalues -- 0.31812 0.34611 0.34875 0.37056 0.37865 Alpha virt. eigenvalues -- 0.38376 0.39446 0.44134 0.50076 0.51900 Alpha virt. eigenvalues -- 0.55772 0.57806 0.85271 0.91033 0.93309 Alpha virt. eigenvalues -- 0.94372 0.98482 0.99411 1.01540 1.03419 Alpha virt. eigenvalues -- 1.08391 1.08581 1.09899 1.10491 1.12680 Alpha virt. eigenvalues -- 1.18400 1.23633 1.26748 1.31466 1.32725 Alpha virt. eigenvalues -- 1.35396 1.37294 1.39440 1.39515 1.40717 Alpha virt. eigenvalues -- 1.44405 1.46502 1.62618 1.64572 1.73278 Alpha virt. eigenvalues -- 1.78491 1.82295 1.98904 2.16305 2.25961 Alpha virt. eigenvalues -- 2.52071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308908 0.399712 0.272702 -0.041896 -0.044343 -0.089980 2 H 0.399712 0.444470 -0.030732 -0.001198 0.001585 0.001006 3 C 0.272702 -0.030732 5.464798 0.385362 0.393246 0.228475 4 H -0.041896 -0.001198 0.385362 0.490856 -0.021018 -0.045927 5 H -0.044343 0.001585 0.393246 -0.021018 0.484753 -0.045782 6 C -0.089980 0.001006 0.228475 -0.045927 -0.045782 5.464798 7 H 0.000097 0.000419 -0.045782 -0.000956 0.002953 0.393246 8 H -0.000584 0.000094 -0.045927 0.003177 -0.000956 0.385362 9 C 0.525242 -0.039499 -0.089784 0.002573 -0.000156 0.000046 10 H -0.054357 0.001980 -0.001955 0.000056 0.001547 0.000287 11 H -0.050236 -0.001311 0.002482 -0.000052 0.000046 -0.000052 12 C 0.005603 -0.000038 -0.089979 -0.000584 0.000097 0.272702 13 H -0.000038 0.000000 0.001006 0.000094 0.000419 -0.030732 14 C -0.000057 0.000002 0.000046 0.002371 0.000362 -0.089784 15 H 0.000001 0.000000 -0.000052 -0.000016 -0.000002 0.002482 16 H -0.000009 0.000000 0.000287 0.000379 0.000008 -0.001955 7 8 9 10 11 12 1 C 0.000097 -0.000584 0.525242 -0.054357 -0.050236 0.005603 2 H 0.000419 0.000094 -0.039499 0.001980 -0.001311 -0.000038 3 C -0.045782 -0.045927 -0.089784 -0.001955 0.002482 -0.089979 4 H -0.000956 0.003177 0.002573 0.000056 -0.000052 -0.000584 5 H 0.002953 -0.000956 -0.000156 0.001547 0.000046 0.000097 6 C 0.393246 0.385362 0.000046 0.000287 -0.000052 0.272702 7 H 0.484753 -0.021018 0.000362 0.000008 -0.000002 -0.044343 8 H -0.021018 0.490856 0.002371 0.000379 -0.000016 -0.041896 9 C 0.000362 0.002371 5.224010 0.400323 0.394136 -0.000057 10 H 0.000008 0.000379 0.400323 0.464663 -0.018968 -0.000009 11 H -0.000002 -0.000016 0.394136 -0.018968 0.463025 0.000001 12 C -0.044343 -0.041896 -0.000057 -0.000009 0.000001 5.308908 13 H 0.001585 -0.001198 0.000002 0.000000 0.000000 0.399712 14 C -0.000156 0.002573 -0.000001 0.000000 0.000000 0.525242 15 H 0.000046 -0.000052 0.000000 0.000000 0.000000 -0.050236 16 H 0.001547 0.000056 0.000000 0.000000 0.000000 -0.054357 13 14 15 16 1 C -0.000038 -0.000057 0.000001 -0.000009 2 H 0.000000 0.000002 0.000000 0.000000 3 C 0.001006 0.000046 -0.000052 0.000287 4 H 0.000094 0.002371 -0.000016 0.000379 5 H 0.000419 0.000362 -0.000002 0.000008 6 C -0.030732 -0.089784 0.002482 -0.001955 7 H 0.001585 -0.000156 0.000046 0.001547 8 H -0.001198 0.002573 -0.000052 0.000056 9 C 0.000002 -0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.399712 0.525242 -0.050236 -0.054357 13 H 0.444470 -0.039499 -0.001311 0.001980 14 C -0.039499 5.224010 0.394136 0.400323 15 H -0.001311 0.394136 0.463025 -0.018968 16 H 0.001980 0.400323 -0.018968 0.464663 Mulliken atomic charges: 1 1 C -0.230766 2 H 0.223511 3 C -0.444192 4 H 0.226779 5 H 0.227241 6 C -0.444192 7 H 0.227241 8 H 0.226779 9 C -0.419567 10 H 0.206047 11 H 0.210947 12 C -0.230766 13 H 0.223511 14 C -0.419567 15 H 0.210947 16 H 0.206047 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007255 3 C 0.009828 6 C 0.009828 9 C -0.002573 12 C -0.007255 14 C -0.002573 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 864.3496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4486 YY= -36.6509 ZZ= -41.2261 XY= 0.3837 XZ= 1.7437 YZ= -2.3734 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3400 YY= 2.4576 ZZ= -2.1176 XY= 0.3837 XZ= 1.7437 YZ= -2.3734 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -948.8604 YYYY= -114.0808 ZZZZ= -90.1148 XXXY= 7.9264 XXXZ= 37.6925 YYYX= -0.9678 YYYZ= -5.5100 ZZZX= 0.2324 ZZZY= -3.7699 XXYY= -180.0852 XXZZ= -196.0055 YYZZ= -33.8660 XXYZ= -13.8335 YYXZ= 1.2656 ZZXY= 0.3483 N-N= 2.138816348620D+02 E-N=-9.658678916456D+02 KE= 2.311264550283D+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 -0.025969613 -0.046084754 0.014342781 2 1 0.003087524 0.003240885 -0.000666628 3 6 -0.021109627 0.018851726 0.012838026 4 1 0.006032583 0.001760088 -0.007611109 5 1 -0.001058604 -0.008370313 -0.003945456 6 6 0.021109680 -0.018851722 -0.012837943 7 1 0.001058599 0.008370320 0.003945455 8 1 -0.006032593 -0.001760082 0.007611111 9 6 0.034840783 0.036423350 -0.021158946 10 1 -0.004358880 -0.003003607 0.000988305 11 1 -0.003302348 -0.003721672 0.003318975 12 6 0.025969608 0.046084762 -0.014342773 13 1 -0.003087554 -0.003240912 0.000666540 14 6 -0.034840791 -0.036423350 0.021158930 15 1 0.003302381 0.003721700 -0.003318873 16 1 0.004358851 0.003003581 -0.000988394 ------------------------------------------------------------------- Cartesian Forces: Max 0.046084762 RMS 0.017353458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043056466 RMS 0.008787304 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=-1.36723009D-02 EMin= 2.36824069D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04634193 RMS(Int)= 0.00113161 Iteration 2 RMS(Cart)= 0.00180983 RMS(Int)= 0.00015771 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R2 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R3 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R4 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R5 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R6 2.91018 0.00863 0.00000 0.02886 0.02886 2.93904 R7 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R8 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R9 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R10 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R11 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R12 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R13 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R14 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R15 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 A1 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A2 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A3 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A4 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A5 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A6 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A7 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A8 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A9 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A10 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A11 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A12 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A13 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A14 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A15 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A16 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A17 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A18 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 A19 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A20 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A21 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A22 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A23 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A24 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 D1 -0.52360 -0.00155 0.00000 -0.06303 -0.06304 -0.58663 D2 -2.61799 0.00041 0.00000 -0.03844 -0.03829 -2.65628 D3 1.57080 -0.00199 0.00000 -0.06254 -0.06224 1.50856 D4 2.61799 -0.00068 0.00000 -0.02908 -0.02938 2.58861 D5 0.52360 0.00129 0.00000 -0.00449 -0.00464 0.51896 D6 -1.57080 -0.00111 0.00000 -0.02859 -0.02859 -1.59938 D7 -3.14159 -0.00060 0.00000 -0.00865 -0.00844 3.13316 D8 0.00000 -0.00054 0.00000 -0.00717 -0.00696 -0.00696 D9 0.00000 -0.00148 0.00000 -0.04260 -0.04281 -0.04281 D10 -3.14159 -0.00142 0.00000 -0.04112 -0.04134 3.10026 D11 -1.04720 0.00068 0.00000 0.01457 0.01479 -1.03240 D12 1.04720 -0.00199 0.00000 -0.02093 -0.02064 1.02655 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.04720 0.00267 0.00000 0.03550 0.03544 1.08263 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04720 0.00199 0.00000 0.02093 0.02064 -1.02655 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04720 -0.00267 0.00000 -0.03550 -0.03544 -1.08263 D19 1.04720 -0.00068 0.00000 -0.01457 -0.01479 1.03240 D20 -1.57080 0.00199 0.00000 0.06254 0.06224 -1.50856 D21 1.57080 0.00111 0.00000 0.02859 0.02859 1.59938 D22 2.61799 -0.00041 0.00000 0.03844 0.03829 2.65628 D23 -0.52360 -0.00129 0.00000 0.00449 0.00464 -0.51896 D24 0.52360 0.00155 0.00000 0.06303 0.06304 0.58663 D25 -2.61799 0.00068 0.00000 0.02908 0.02938 -2.58861 D26 -3.14159 0.00142 0.00000 0.04112 0.04133 -3.10026 D27 0.00000 0.00148 0.00000 0.04260 0.04281 0.04281 D28 0.00000 0.00054 0.00000 0.00717 0.00696 0.00696 D29 3.14159 0.00060 0.00000 0.00865 0.00843 -3.13316 Item Value Threshold Converged? Maximum Force 0.043056 0.000450 NO RMS Force 0.008787 0.000300 NO Maximum Displacement 0.166529 0.001800 NO RMS Displacement 0.045770 0.001200 NO Predicted change in Energy=-7.325642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853197 0.511856 -0.300108 2 1 0 -1.988458 1.559968 -0.490408 3 6 0 -0.483670 -0.080134 -0.603653 4 1 0 -0.043404 0.418163 -1.458121 5 1 0 -0.599393 -1.128842 -0.845660 6 6 0 0.483683 0.080146 0.603578 7 1 0 0.599405 1.128855 0.845585 8 1 0 0.043417 -0.418151 1.458046 9 6 0 -2.843088 -0.185984 0.209520 10 1 0 -2.734495 -1.236395 0.401366 11 1 0 -3.784724 0.270192 0.446613 12 6 0 1.853209 -0.511844 0.300033 13 1 0 1.988471 -1.559955 0.490333 14 6 0 2.843101 0.185996 -0.209595 15 1 0 3.784736 -0.270179 -0.446689 16 1 0 2.734508 1.236407 -0.401441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073801 0.000000 3 C 1.522562 2.228709 0.000000 4 H 2.150610 2.454266 1.082705 0.000000 5 H 2.135777 3.047196 1.082473 1.754269 0.000000 6 C 2.542445 3.081908 1.555272 2.154688 2.176005 7 H 2.776429 2.944108 2.176005 2.495064 3.065064 8 H 2.748302 3.440632 2.154688 3.034962 2.495065 9 C 1.313996 2.066068 2.497861 3.314250 2.652651 10 H 2.079696 3.028445 2.722722 3.665682 2.474935 11 H 2.084896 2.401687 3.481773 4.200878 3.711280 12 C 3.891732 4.435720 2.542445 2.748302 2.776429 13 H 4.435720 5.148955 3.081908 3.440632 2.944108 14 C 4.708459 5.030966 3.360582 3.153511 3.739538 15 H 5.693800 6.056494 4.275517 4.018889 4.485205 16 H 4.645673 4.734872 3.482936 3.082676 4.111767 6 7 8 9 10 6 C 0.000000 7 H 1.082473 0.000000 8 H 1.082705 1.754269 0.000000 9 C 3.360583 3.739538 3.153511 0.000000 10 H 3.482936 4.111767 3.082676 1.073294 0.000000 11 H 4.275518 4.485205 4.018890 1.072841 1.837071 12 C 1.522562 2.135777 2.150610 4.708460 4.645673 13 H 2.228709 3.047196 2.454266 5.030966 4.734872 14 C 2.497861 2.652651 3.314250 5.713736 5.788441 15 H 3.481773 3.711280 4.200878 6.660762 6.644784 16 H 2.722722 2.474935 3.665682 5.788441 6.055514 11 12 13 14 15 11 H 0.000000 12 C 5.693800 0.000000 13 H 6.056494 1.073801 0.000000 14 C 6.660763 1.313996 2.066069 0.000000 15 H 7.641120 2.084896 2.401687 1.072841 0.000000 16 H 6.644784 2.079696 3.028445 1.073294 1.837071 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 1.867189 -0.544994 0.054584 2 1 0 2.030927 -1.483489 0.550028 3 6 0 0.483477 -0.298523 -0.530897 4 1 0 0.059595 -1.228055 -0.889424 5 1 0 0.572125 0.379310 -1.370201 6 6 0 -0.483477 0.298523 0.530897 7 1 0 -0.572125 -0.379310 1.370201 8 1 0 -0.059595 1.228056 0.889425 9 6 0 2.836398 0.341197 0.011165 10 1 0 2.699253 1.283070 -0.484848 11 1 0 3.788994 0.150617 0.466386 12 6 0 -1.867189 0.544994 -0.054584 13 1 0 -2.030927 1.483489 -0.550028 14 6 0 -2.836398 -0.341197 -0.011165 15 1 0 -3.788994 -0.150618 -0.466386 16 1 0 -2.699253 -1.283070 0.484848 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6933540 1.4502581 1.4100082 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 214.1884130726 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) = -231.690191656 A.U. after 11 cycles Convg = 0.3115D-08 -V/T = 2.0017 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 0.006573518 -0.002109399 -0.000173371 2 1 0.002018438 0.001860390 0.000093148 3 6 -0.005072133 0.005028838 0.001056619 4 1 0.000094822 -0.000949819 -0.001294138 5 1 0.002226883 -0.001406009 0.000130946 6 6 0.005072112 -0.005028827 -0.001056630 7 1 -0.002226878 0.001406001 -0.000130945 8 1 -0.000094813 0.000949815 0.001294135 9 6 -0.000779745 0.000895312 -0.000673784 10 1 -0.002606950 -0.001280346 0.001239714 11 1 -0.001115786 -0.002086096 0.000464654 12 6 -0.006573509 0.002109402 0.000173399 13 1 -0.002018442 -0.001860391 -0.000093162 14 6 0.000779749 -0.000895313 0.000673789 15 1 0.001115788 0.002086097 -0.000464649 16 1 0.002606946 0.001280344 -0.001239726 ------------------------------------------------------------------- Cartesian Forces: Max 0.006573518 RMS 0.002367788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005103999 RMS 0.001802286 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= -7.40D-03 DEPred=-7.33D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.67D-01 DXNew= 5.0454D-01 8.0250D-01 Trust test= 1.01D+00 RLast= 2.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01260 Eigenvalues --- 0.02680 0.02681 0.02681 0.02722 0.04106 Eigenvalues --- 0.04108 0.05333 0.05364 0.08933 0.08970 Eigenvalues --- 0.12613 0.12815 0.14437 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16028 0.20810 0.21975 Eigenvalues --- 0.22001 0.22482 0.27640 0.28519 0.28753 Eigenvalues --- 0.36760 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37357 Eigenvalues --- 0.53930 0.62943 RFO step: Lambda=-2.10042258D-03 EMin= 2.34382118D-03 Quartic linear search produced a step of 0.05845. Iteration 1 RMS(Cart)= 0.08375070 RMS(Int)= 0.00261964 Iteration 2 RMS(Cart)= 0.00337790 RMS(Int)= 0.00002790 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00002768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R2 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R3 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R4 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R5 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R6 2.93904 -0.00148 0.00169 -0.00451 -0.00282 2.93622 R7 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R8 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R9 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R10 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 R11 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R12 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R13 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R14 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R15 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 A1 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A2 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A3 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A4 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A5 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A6 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A7 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A8 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A9 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A10 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A11 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A12 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A13 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A14 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A15 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A16 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A17 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A18 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 A19 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A20 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A21 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A22 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A23 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A24 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 D1 -0.58663 -0.00041 -0.00368 -0.13497 -0.13867 -0.72530 D2 -2.65628 -0.00104 -0.00224 -0.13792 -0.14021 -2.79649 D3 1.50856 -0.00026 -0.00364 -0.13508 -0.13874 1.36982 D4 2.58861 -0.00058 -0.00172 -0.14782 -0.14950 2.43911 D5 0.51896 -0.00122 -0.00027 -0.15078 -0.15104 0.36792 D6 -1.59938 -0.00044 -0.00167 -0.14793 -0.14957 -1.74895 D7 3.13316 -0.00003 -0.00049 -0.00521 -0.00575 3.12741 D8 -0.00696 0.00026 -0.00041 0.00549 0.00504 -0.00192 D9 -0.04281 0.00007 -0.00250 0.00742 0.00496 -0.03785 D10 3.10026 0.00037 -0.00242 0.01812 0.01575 3.11600 D11 -1.03240 0.00098 0.00086 0.01425 0.01511 -1.01730 D12 1.02655 0.00006 -0.00121 -0.00137 -0.00255 1.02401 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.08263 0.00092 0.00207 0.01562 0.01766 1.10029 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02655 -0.00006 0.00121 0.00137 0.00255 -1.02401 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.08263 -0.00092 -0.00207 -0.01562 -0.01766 -1.10029 D19 1.03240 -0.00098 -0.00086 -0.01425 -0.01511 1.01730 D20 -1.50856 0.00026 0.00364 0.13508 0.13874 -1.36982 D21 1.59938 0.00044 0.00167 0.14793 0.14957 1.74895 D22 2.65628 0.00104 0.00224 0.13793 0.14021 2.79649 D23 -0.51896 0.00122 0.00027 0.15078 0.15104 -0.36792 D24 0.58663 0.00041 0.00368 0.13497 0.13867 0.72530 D25 -2.58861 0.00058 0.00172 0.14782 0.14950 -2.43911 D26 -3.10026 -0.00037 0.00242 -0.01812 -0.01575 -3.11600 D27 0.04281 -0.00007 0.00250 -0.00742 -0.00496 0.03785 D28 0.00696 -0.00026 0.00041 -0.00549 -0.00504 0.00192 D29 -3.13316 0.00003 0.00049 0.00521 0.00575 -3.12741 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.212951 0.001800 NO RMS Displacement 0.083794 0.001200 NO Predicted change in Energy=-1.396273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.854214 0.487010 -0.253153 2 1 0 -1.934570 1.552710 -0.381741 3 6 0 -0.505957 -0.115870 -0.578078 4 1 0 -0.099368 0.332019 -1.478539 5 1 0 -0.608203 -1.181223 -0.757757 6 6 0 0.505969 0.115883 0.578003 7 1 0 0.608215 1.181236 0.757682 8 1 0 0.099380 -0.332006 1.478464 9 6 0 -2.887586 -0.197771 0.186807 10 1 0 -2.847184 -1.264729 0.314958 11 1 0 -3.821304 0.273786 0.427565 12 6 0 1.854227 -0.486997 0.253078 13 1 0 1.934582 -1.552697 0.381666 14 6 0 2.887598 0.197784 -0.186882 15 1 0 3.821316 -0.273774 -0.427640 16 1 0 2.847197 1.264742 -0.315033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076433 0.000000 3 C 1.512230 2.205367 0.000000 4 H 2.145945 2.461914 1.084780 0.000000 5 H 2.142468 3.061867 1.085226 1.751668 0.000000 6 C 2.529629 2.990286 1.553779 2.154649 2.169820 7 H 2.750872 2.811056 2.169820 2.494500 3.058994 8 H 2.736022 3.339082 2.154649 3.037153 2.494500 9 C 1.315426 2.072599 2.502782 3.290625 2.656119 10 H 2.092207 3.042403 2.756581 3.649210 2.484095 11 H 2.092435 2.418757 3.486356 4.182037 3.721029 12 C 3.867492 4.349526 2.529629 2.736022 2.750872 13 H 4.349526 5.019630 2.990286 3.339082 2.811056 14 C 4.751087 5.012694 3.430398 3.257048 3.801077 15 H 5.728951 6.038905 4.332765 4.104039 4.533551 16 H 4.765707 4.790894 3.635783 3.302418 4.256587 6 7 8 9 10 6 C 0.000000 7 H 1.085226 0.000000 8 H 1.084780 1.751668 0.000000 9 C 3.430398 3.801077 3.257049 0.000000 10 H 3.635783 4.256588 3.302418 1.075386 0.000000 11 H 4.332765 4.533551 4.104039 1.073387 1.824450 12 C 1.512230 2.142468 2.145945 4.751087 4.765707 13 H 2.205367 3.061867 2.461914 5.012694 4.790894 14 C 2.502782 2.656119 3.290625 5.800764 5.939572 15 H 3.486356 3.721029 4.182037 6.737410 6.782503 16 H 2.756581 2.484095 3.649210 5.939572 6.262674 11 12 13 14 15 11 H 0.000000 12 C 5.728951 0.000000 13 H 6.038905 1.076433 0.000000 14 C 6.737410 1.315426 2.072599 0.000000 15 H 7.709788 2.092435 2.418757 1.073387 0.000000 16 H 6.782503 2.092207 3.042403 1.075386 1.824450 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 -1.861907 0.521911 -0.016852 2 1 0 -1.958806 1.530252 0.347245 3 6 0 -0.505149 0.149226 -0.571064 4 1 0 -0.107060 0.960136 -1.171645 5 1 0 -0.591380 -0.722779 -1.211289 6 6 0 0.505149 -0.149226 0.571064 7 1 0 0.591380 0.722779 1.211289 8 1 0 0.107060 -0.960136 1.171645 9 6 0 -2.883889 -0.302463 0.062566 10 1 0 -2.826922 -1.312311 -0.302699 11 1 0 -3.824294 -0.003186 0.484740 12 6 0 1.861907 -0.521911 0.016852 13 1 0 1.958805 -1.530252 -0.347245 14 6 0 2.883889 0.302463 -0.062566 15 1 0 3.824294 0.003186 -0.484740 16 1 0 2.826922 1.312311 0.302698 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4802812 1.4146248 1.3897488 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8222186261 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) = -231.691742973 A.U. after 12 cycles Convg = 0.6188D-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 0.001722356 -0.000062075 -0.001277119 2 1 0.000309086 0.000179438 0.001098281 3 6 -0.000804430 -0.000599023 -0.000257468 4 1 -0.000616266 -0.000251924 -0.000039534 5 1 0.000112901 0.000319588 0.000526567 6 6 0.000804425 0.000599023 0.000257466 7 1 -0.000112900 -0.000319589 -0.000526567 8 1 0.000616266 0.000251924 0.000039535 9 6 -0.001364313 -0.000971105 -0.000557277 10 1 0.000115490 0.000359201 0.000177532 11 1 0.000090284 0.000120561 0.000158132 12 6 -0.001722356 0.000062075 0.001277107 13 1 -0.000309082 -0.000179437 -0.001098269 14 6 0.001364311 0.000971103 0.000557270 15 1 -0.000090284 -0.000120561 -0.000158134 16 1 -0.000115486 -0.000359200 -0.000177522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722356 RMS 0.000682551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001091785 RMS 0.000381389 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= -1.55D-03 DEPred=-1.40D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5278D+00 Trust test= 1.11D+00 RLast= 5.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00237 0.00237 0.01259 0.01306 Eigenvalues --- 0.02681 0.02682 0.02699 0.02742 0.04087 Eigenvalues --- 0.04106 0.05382 0.05453 0.08923 0.09102 Eigenvalues --- 0.12602 0.12793 0.15609 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16025 0.20606 0.21949 Eigenvalues --- 0.22001 0.22554 0.27235 0.28519 0.28992 Eigenvalues --- 0.37106 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37301 0.37369 Eigenvalues --- 0.53930 0.62013 RFO step: Lambda=-8.48747216D-04 EMin= 1.67937265D-03 Quartic linear search produced a step of 0.61288. Iteration 1 RMS(Cart)= 0.10832612 RMS(Int)= 0.00795985 Iteration 2 RMS(Cart)= 0.00865382 RMS(Int)= 0.00005188 Iteration 3 RMS(Cart)= 0.00005175 RMS(Int)= 0.00003134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R2 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R3 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R4 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R5 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R6 2.93622 0.00055 -0.00173 0.00455 0.00282 2.93903 R7 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R8 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R9 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R10 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 R11 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R12 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R13 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R14 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R15 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 A1 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A2 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A3 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A4 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A5 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A6 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A7 1.87885 0.00003 -0.00625 0.00518 -0.00112 1.87772 A8 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A9 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A10 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A11 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A12 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A13 1.87885 0.00003 -0.00625 0.00518 -0.00112 1.87772 A14 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A15 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A16 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A17 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A18 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 A19 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A20 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A21 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A22 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A23 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A24 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 D1 -0.72530 -0.00062 -0.08499 -0.13795 -0.22293 -0.94824 D2 -2.79649 -0.00056 -0.08593 -0.13650 -0.22245 -3.01894 D3 1.36982 -0.00064 -0.08503 -0.14111 -0.22614 1.14368 D4 2.43911 -0.00040 -0.09163 -0.10855 -0.20017 2.23895 D5 0.36792 -0.00033 -0.09257 -0.10711 -0.19968 0.16824 D6 -1.74895 -0.00041 -0.09167 -0.11171 -0.20337 -1.95232 D7 3.12741 0.00033 -0.00352 0.02655 0.02301 -3.13276 D8 -0.00192 -0.00005 0.00309 0.00175 0.00483 0.00291 D9 -0.03785 0.00010 0.00304 -0.00380 -0.00075 -0.03860 D10 3.11600 -0.00028 0.00965 -0.02860 -0.01894 3.09706 D11 -1.01730 0.00010 0.00926 -0.00235 0.00689 -1.01040 D12 1.02401 0.00026 -0.00156 0.00741 0.00586 1.02987 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10029 -0.00016 0.01082 -0.00977 0.00104 1.10132 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.02401 -0.00026 0.00156 -0.00741 -0.00586 -1.02987 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10029 0.00016 -0.01082 0.00977 -0.00104 -1.10132 D19 1.01730 -0.00010 -0.00926 0.00235 -0.00689 1.01040 D20 -1.36982 0.00064 0.08503 0.14111 0.22614 -1.14368 D21 1.74895 0.00041 0.09167 0.11171 0.20337 1.95232 D22 2.79649 0.00056 0.08593 0.13650 0.22245 3.01894 D23 -0.36792 0.00033 0.09257 0.10711 0.19968 -0.16824 D24 0.72530 0.00062 0.08499 0.13795 0.22293 0.94824 D25 -2.43911 0.00040 0.09163 0.10855 0.20017 -2.23895 D26 -3.11600 0.00028 -0.00965 0.02860 0.01894 -3.09706 D27 0.03785 -0.00010 -0.00304 0.00380 0.00075 0.03860 D28 0.00192 0.00005 -0.00309 -0.00175 -0.00483 -0.00291 D29 -3.12741 -0.00033 0.00352 -0.02655 -0.02301 3.13276 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.306972 0.001800 NO RMS Displacement 0.114122 0.001200 NO Predicted change in Energy=-8.595059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.862532 0.457261 -0.203925 2 1 0 -1.882454 1.534123 -0.219298 3 6 0 -0.533818 -0.168963 -0.539665 4 1 0 -0.178027 0.200918 -1.495487 5 1 0 -0.633593 -1.246513 -0.621623 6 6 0 0.533831 0.168976 0.539589 7 1 0 0.633606 1.246525 0.621548 8 1 0 0.178040 -0.200906 1.495412 9 6 0 -2.942673 -0.210757 0.142418 10 1 0 -2.961466 -1.285235 0.178106 11 1 0 -3.856988 0.283353 0.411652 12 6 0 1.862544 -0.457248 0.203850 13 1 0 1.882466 -1.534111 0.219223 14 6 0 2.942686 0.210770 -0.142493 15 1 0 3.857000 -0.283341 -0.411727 16 1 0 2.961478 1.285247 -0.178180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077156 0.000000 3 C 1.506771 2.195896 0.000000 4 H 2.138083 2.512203 1.084895 0.000000 5 H 2.141870 3.074647 1.085258 1.751067 0.000000 6 C 2.525564 2.877146 1.555270 2.156223 2.171382 7 H 2.745004 2.668387 2.171382 2.496774 3.060475 8 H 2.735847 3.193147 2.156223 3.038704 2.496774 9 C 1.316399 2.073526 2.503910 3.239672 2.643558 10 H 2.095208 3.044828 2.766718 3.571708 2.461718 11 H 2.094525 2.421014 3.486122 4.144723 3.714622 12 C 3.857305 4.262585 2.525564 2.735847 2.745004 13 H 4.262585 4.876575 2.877146 3.193147 2.668388 14 C 4.811928 5.003912 3.519662 3.401403 3.891402 15 H 5.771024 6.023416 4.394171 4.206006 4.597520 16 H 4.894619 4.850496 3.802959 3.573172 4.419388 6 7 8 9 10 6 C 0.000000 7 H 1.085258 0.000000 8 H 1.084895 1.751067 0.000000 9 C 3.519662 3.891402 3.401402 0.000000 10 H 3.802959 4.419388 3.573172 1.075234 0.000000 11 H 4.394171 4.597520 4.206006 1.073593 1.821256 12 C 1.506771 2.141870 2.138083 4.811928 4.894619 13 H 2.195896 3.074647 2.512203 5.003912 4.850496 14 C 2.503910 2.643558 3.239672 5.907310 6.099166 15 H 3.486122 3.714622 4.144723 6.822603 6.916876 16 H 2.766718 2.461718 3.571707 6.099166 6.466497 11 12 13 14 15 11 H 0.000000 12 C 5.771024 0.000000 13 H 6.023416 1.077156 0.000000 14 C 6.822603 1.316399 2.073526 0.000000 15 H 7.778477 2.094525 2.421014 1.073593 0.000000 16 H 6.916876 2.095208 3.044828 1.075234 1.821256 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 -1.864752 -0.464354 0.163634 2 1 0 -1.887800 -1.539646 0.104629 3 6 0 -0.535835 0.133046 0.547628 4 1 0 -0.185523 -0.302969 1.477234 5 1 0 -0.632931 1.202690 0.703251 6 6 0 0.535835 -0.133046 -0.547628 7 1 0 0.632931 -1.202690 -0.703250 8 1 0 0.185523 0.302969 -1.477234 9 6 0 -2.941379 0.229350 -0.140595 10 1 0 -2.956957 1.303786 -0.102191 11 1 0 -3.855836 -0.242141 -0.447299 12 6 0 1.864752 0.464354 -0.163634 13 1 0 1.887800 1.539646 -0.104629 14 6 0 2.941379 -0.229350 0.140594 15 1 0 3.855836 0.242141 0.447299 16 1 0 2.956957 -1.303786 0.102191 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5877970 1.3742057 1.3586214 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3158455845 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) = -231.692433378 A.U. after 12 cycles Convg = 0.6929D-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 -0.000671892 0.000001311 0.002260528 2 1 -0.000390302 -0.000192997 -0.000407423 3 6 0.001555465 -0.000475143 -0.000779235 4 1 0.000113773 0.000158087 -0.000394958 5 1 -0.000519442 0.000422370 0.000389867 6 6 -0.001555460 0.000475141 0.000779230 7 1 0.000519440 -0.000422367 -0.000389867 8 1 -0.000113774 -0.000158087 0.000394958 9 6 -0.000537407 -0.000546241 0.000375037 10 1 0.000679144 0.000326396 -0.000270351 11 1 0.000176603 0.000561987 -0.000819326 12 6 0.000671896 -0.000001311 -0.002260508 13 1 0.000390299 0.000192996 0.000407410 14 6 0.000537410 0.000546243 -0.000375022 15 1 -0.000176605 -0.000561988 0.000819321 16 1 -0.000679147 -0.000326397 0.000270339 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260528 RMS 0.000717360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000972156 RMS 0.000424375 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= -6.90D-04 DEPred=-8.60D-04 R= 8.03D-01 SS= 1.41D+00 RLast= 7.39D-01 DXNew= 1.4270D+00 2.2166D+00 Trust test= 8.03D-01 RLast= 7.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00179 0.00237 0.00237 0.01265 0.01537 Eigenvalues --- 0.02681 0.02681 0.02693 0.02977 0.04107 Eigenvalues --- 0.04175 0.05384 0.05451 0.08916 0.09077 Eigenvalues --- 0.12599 0.12830 0.15806 0.15990 0.16000 Eigenvalues --- 0.16000 0.16015 0.16034 0.20592 0.21945 Eigenvalues --- 0.22003 0.22571 0.27520 0.28519 0.29020 Eigenvalues --- 0.37093 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37284 0.37394 Eigenvalues --- 0.53930 0.62269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.55334890D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97536 0.02464 Iteration 1 RMS(Cart)= 0.03529241 RMS(Int)= 0.00047693 Iteration 2 RMS(Cart)= 0.00078253 RMS(Int)= 0.00008534 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008534 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R2 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R3 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R4 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R5 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R6 2.93903 -0.00058 -0.00007 -0.00108 -0.00115 2.93789 R7 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R8 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R9 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R10 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 R11 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R12 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R13 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R14 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R15 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 A1 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A2 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A3 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A4 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A5 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A6 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A7 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A8 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A9 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A10 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A11 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A12 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A13 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A14 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A15 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A16 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A17 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A18 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 A19 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A20 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A21 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A22 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A23 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A24 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 D1 -0.94824 0.00020 0.00549 -0.03784 -0.03234 -0.98058 D2 -3.01894 0.00029 0.00548 -0.03740 -0.03190 -3.05084 D3 1.14368 0.00032 0.00557 -0.03447 -0.02889 1.11479 D4 2.23895 -0.00044 0.00493 -0.08173 -0.07682 2.16213 D5 0.16824 -0.00035 0.00492 -0.08129 -0.07638 0.09186 D6 -1.95232 -0.00032 0.00501 -0.07836 -0.07337 -2.02569 D7 -3.13276 -0.00038 -0.00057 -0.02277 -0.02331 3.12711 D8 0.00291 0.00028 -0.00012 -0.00269 -0.00279 0.00012 D9 -0.03860 0.00030 0.00002 0.02297 0.02297 -0.01564 D10 3.09706 0.00096 0.00047 0.04304 0.04349 3.14055 D11 -1.01040 -0.00041 -0.00017 -0.00682 -0.00699 -1.01739 D12 1.02987 -0.00018 -0.00014 -0.00285 -0.00300 1.02687 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10132 -0.00023 -0.00003 -0.00396 -0.00399 1.09733 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.02987 0.00018 0.00014 0.00285 0.00300 -1.02687 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.10132 0.00023 0.00003 0.00396 0.00399 -1.09733 D19 1.01040 0.00041 0.00017 0.00682 0.00699 1.01739 D20 -1.14368 -0.00032 -0.00557 0.03447 0.02889 -1.11479 D21 1.95232 0.00032 -0.00501 0.07836 0.07337 2.02569 D22 3.01894 -0.00029 -0.00548 0.03740 0.03190 3.05084 D23 -0.16824 0.00035 -0.00492 0.08129 0.07638 -0.09186 D24 0.94824 -0.00020 -0.00549 0.03785 0.03234 0.98058 D25 -2.23895 0.00044 -0.00493 0.08173 0.07682 -2.16213 D26 -3.09706 -0.00096 -0.00047 -0.04304 -0.04349 -3.14055 D27 0.03860 -0.00030 -0.00002 -0.02297 -0.02297 0.01564 D28 -0.00291 -0.00028 0.00012 0.00269 0.00279 -0.00012 D29 3.13276 0.00038 0.00057 0.02277 0.02331 -3.12711 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.081630 0.001800 NO RMS Displacement 0.035116 0.001200 NO Predicted change in Energy=-1.380369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.868837 0.451865 -0.169869 2 1 0 -1.885070 1.528655 -0.177568 3 6 0 -0.545816 -0.179293 -0.523654 4 1 0 -0.212721 0.169884 -1.496027 5 1 0 -0.651480 -1.257432 -0.578427 6 6 0 0.545829 0.179306 0.523579 7 1 0 0.651492 1.257444 0.578352 8 1 0 0.212734 -0.169871 1.495952 9 6 0 -2.961640 -0.213222 0.136962 10 1 0 -2.988746 -1.287526 0.142798 11 1 0 -3.879796 0.285757 0.382717 12 6 0 1.868849 -0.451853 0.169794 13 1 0 1.885082 -1.528642 0.177493 14 6 0 2.961653 0.213234 -0.137037 15 1 0 3.879808 -0.285744 -0.382792 16 1 0 2.988759 1.287539 -0.142873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076939 0.000000 3 C 1.507948 2.197831 0.000000 4 H 2.140310 2.526132 1.085535 0.000000 5 H 2.137890 3.073225 1.084688 1.752635 0.000000 6 C 2.527008 2.867337 1.554663 2.157382 2.170755 7 H 2.749700 2.660661 2.170755 2.496538 3.059489 8 H 2.737600 3.175916 2.157382 3.041116 2.496538 9 C 1.315563 2.071731 2.504750 3.220245 2.634198 10 H 2.092234 3.041646 2.764100 3.537811 2.446198 11 H 2.092104 2.416122 3.486144 4.121958 3.705031 12 C 3.860360 4.258519 2.527008 2.737600 2.749700 13 H 4.258519 4.866948 2.867337 3.175916 2.660661 14 C 4.836492 5.022220 3.550477 3.453315 3.925864 15 H 5.799683 6.047147 4.429145 4.265641 4.638429 16 H 4.929028 4.879913 3.845752 3.650980 4.462950 6 7 8 9 10 6 C 0.000000 7 H 1.084688 0.000000 8 H 1.085535 1.752635 0.000000 9 C 3.550477 3.925864 3.453315 0.000000 10 H 3.845752 4.462950 3.650980 1.074662 0.000000 11 H 4.429145 4.638429 4.265641 1.073492 1.823938 12 C 1.507948 2.137890 2.140310 4.836492 4.929028 13 H 2.197831 3.073225 2.526132 5.022220 4.879913 14 C 2.504750 2.634198 3.220245 5.944943 6.143113 15 H 3.486144 3.705031 4.121958 6.861547 6.961096 16 H 2.764100 2.446198 3.537811 6.143113 6.514840 11 12 13 14 15 11 H 0.000000 12 C 5.799683 0.000000 13 H 6.047147 1.076939 0.000000 14 C 6.861547 1.315563 2.071731 0.000000 15 H 7.818189 2.092104 2.416122 1.073492 0.000000 16 H 6.961096 2.092234 3.041646 1.074662 1.823938 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 -1.869587 0.447433 -0.173326 2 1 0 -1.886398 1.523830 -0.203082 3 6 0 -0.547332 -0.190259 -0.518144 4 1 0 -0.217399 0.139029 -1.498501 5 1 0 -0.652608 -1.269343 -0.550444 6 6 0 0.547332 0.190259 0.518144 7 1 0 0.652608 1.269343 0.550444 8 1 0 0.217399 -0.139029 1.498501 9 6 0 -2.961103 -0.211708 0.150455 10 1 0 -2.987638 -1.285678 0.178429 11 1 0 -3.878757 0.291797 0.388734 12 6 0 1.869587 -0.447433 0.173326 13 1 0 1.886398 -1.523830 0.203081 14 6 0 2.961103 0.211708 -0.150455 15 1 0 3.878757 -0.291797 -0.388734 16 1 0 2.987638 1.285678 -0.178429 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0434565 1.3612739 1.3434145 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0734200823 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) = -231.692495373 A.U. after 12 cycles Convg = 0.6783D-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 -0.000328106 0.000667129 -0.001921978 2 1 0.000165521 0.000045504 0.000570843 3 6 0.000900163 0.000193436 0.001529032 4 1 -0.000337873 0.000223149 -0.000007330 5 1 -0.000039910 -0.000037145 0.000002487 6 6 -0.000900158 -0.000193438 -0.001529025 7 1 0.000039910 0.000037145 -0.000002486 8 1 0.000337871 -0.000223147 0.000007330 9 6 -0.000924862 -0.000590512 -0.000314152 10 1 0.000190224 -0.000030114 0.000370165 11 1 0.000250910 0.000107573 0.000367336 12 6 0.000328099 -0.000667131 0.001921960 13 1 -0.000165519 -0.000045504 -0.000570833 14 6 0.000924860 0.000590512 0.000314140 15 1 -0.000250909 -0.000107573 -0.000367331 16 1 -0.000190222 0.000030114 -0.000370157 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921978 RMS 0.000633803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000903004 RMS 0.000318855 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= -6.20D-05 DEPred=-1.38D-04 R= 4.49D-01 Trust test= 4.49D-01 RLast= 2.15D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01781 Eigenvalues --- 0.02628 0.02681 0.02682 0.03649 0.04107 Eigenvalues --- 0.04374 0.05378 0.05436 0.08929 0.09079 Eigenvalues --- 0.12603 0.12961 0.15097 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.20644 0.21952 Eigenvalues --- 0.22000 0.22768 0.27098 0.28519 0.28986 Eigenvalues --- 0.37096 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37281 0.37344 Eigenvalues --- 0.53930 0.62823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.99872610D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64484 0.34093 0.01424 Iteration 1 RMS(Cart)= 0.01230903 RMS(Int)= 0.00007582 Iteration 2 RMS(Cart)= 0.00010732 RMS(Int)= 0.00001764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001764 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R2 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R3 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R4 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R5 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R6 2.93789 -0.00045 0.00037 -0.00212 -0.00176 2.93613 R7 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R8 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R9 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R10 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 R11 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R12 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R13 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R14 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R15 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 A1 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A2 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A3 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A4 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A5 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A6 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A7 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A8 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A9 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A10 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A11 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A12 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A13 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A14 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A15 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A16 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A17 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A18 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 A19 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A20 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A21 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A22 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A23 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A24 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 D1 -0.98058 -0.00036 0.01466 -0.00570 0.00895 -0.97162 D2 -3.05084 -0.00007 0.01450 -0.00396 0.01053 -3.04031 D3 1.11479 -0.00017 0.01348 -0.00350 0.00998 1.12477 D4 2.16213 0.00011 0.03013 -0.00463 0.02551 2.18764 D5 0.09186 0.00039 0.02997 -0.00289 0.02708 0.11895 D6 -2.02569 0.00029 0.02895 -0.00243 0.02653 -1.99916 D7 3.12711 0.00059 0.00795 0.00797 0.01592 -3.14016 D8 0.00012 -0.00012 0.00092 0.00211 0.00302 0.00314 D9 -0.01564 0.00011 -0.00815 0.00686 -0.00128 -0.01692 D10 3.14055 -0.00060 -0.01518 0.00100 -0.01417 3.12638 D11 -1.01739 0.00013 0.00238 -0.00204 0.00035 -1.01704 D12 1.02687 0.00016 0.00098 -0.00012 0.00086 1.02772 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09733 -0.00004 0.00140 -0.00191 -0.00051 1.09682 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02687 -0.00016 -0.00098 0.00012 -0.00086 -1.02772 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09733 0.00004 -0.00140 0.00191 0.00051 -1.09682 D19 1.01739 -0.00013 -0.00238 0.00204 -0.00035 1.01704 D20 -1.11479 0.00017 -0.01348 0.00350 -0.00998 -1.12477 D21 2.02569 -0.00029 -0.02895 0.00243 -0.02653 1.99916 D22 3.05084 0.00007 -0.01450 0.00396 -0.01053 3.04031 D23 -0.09186 -0.00039 -0.02997 0.00289 -0.02708 -0.11895 D24 0.98058 0.00036 -0.01466 0.00570 -0.00895 0.97162 D25 -2.16213 -0.00011 -0.03013 0.00463 -0.02551 -2.18764 D26 -3.14055 0.00060 0.01518 -0.00100 0.01417 -3.12638 D27 0.01564 -0.00011 0.00815 -0.00686 0.00128 0.01692 D28 -0.00012 0.00012 -0.00092 -0.00211 -0.00302 -0.00314 D29 -3.12711 -0.00059 -0.00795 -0.00797 -0.01592 3.14016 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.030396 0.001800 NO RMS Displacement 0.012328 0.001200 NO Predicted change in Energy=-3.981515D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.868998 0.455352 -0.182171 2 1 0 -1.888033 1.532076 -0.191318 3 6 0 -0.542049 -0.174083 -0.528613 4 1 0 -0.202537 0.182756 -1.495955 5 1 0 -0.648471 -1.251606 -0.592610 6 6 0 0.542061 0.174095 0.528538 7 1 0 0.648483 1.251619 0.592535 8 1 0 0.202549 -0.182743 1.495880 9 6 0 -2.957182 -0.212695 0.137353 10 1 0 -2.976885 -1.286991 0.158883 11 1 0 -3.874302 0.284851 0.389315 12 6 0 1.869011 -0.455340 0.182096 13 1 0 1.888045 -1.532063 0.191243 14 6 0 2.957194 0.212708 -0.137428 15 1 0 3.874314 -0.284838 -0.389390 16 1 0 2.976898 1.287004 -0.158958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076931 0.000000 3 C 1.508975 2.199185 0.000000 4 H 2.139493 2.522625 1.085519 0.000000 5 H 2.138189 3.073505 1.084656 1.752793 0.000000 6 C 2.529312 2.875354 1.553735 2.157098 2.169554 7 H 2.751712 2.669643 2.169554 2.495695 3.058233 8 H 2.741228 3.187126 2.157098 3.041177 2.495695 9 C 1.316255 2.072518 2.505567 3.226786 2.634830 10 H 2.092724 3.042265 2.763991 3.549036 2.446939 11 H 2.092106 2.416189 3.486706 4.128743 3.705518 12 C 3.864552 4.266689 2.529312 2.741228 2.751712 13 H 4.266689 4.877916 2.875354 3.187126 2.669643 14 C 4.832495 5.021938 3.542222 3.439534 3.918191 15 H 5.794520 6.045250 4.419945 4.250158 4.629419 16 H 4.916797 4.871207 3.828107 3.621565 4.447009 6 7 8 9 10 6 C 0.000000 7 H 1.084656 0.000000 8 H 1.085519 1.752793 0.000000 9 C 3.542222 3.918191 3.439534 0.000000 10 H 3.828107 4.447009 3.621565 1.074692 0.000000 11 H 4.419945 4.629419 4.250158 1.073380 1.824594 12 C 1.508975 2.138189 2.139493 4.832495 4.916797 13 H 2.199185 3.073505 2.522625 5.021938 4.871207 14 C 2.505567 2.634830 3.226786 5.936018 6.127822 15 H 3.486706 3.705518 4.128743 6.852153 6.945779 16 H 2.763991 2.446939 3.549036 6.127822 6.494152 11 12 13 14 15 11 H 0.000000 12 C 5.794520 0.000000 13 H 6.045250 1.076931 0.000000 14 C 6.852153 1.316255 2.072518 0.000000 15 H 7.808455 2.092106 2.416189 1.073380 0.000000 16 H 6.945779 2.092724 3.042265 1.074692 1.824594 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 -1.870456 0.454837 -0.167953 2 1 0 -1.891287 1.531544 -0.161000 3 6 0 -0.543866 -0.167125 -0.528963 4 1 0 -0.208786 0.204638 -1.492220 5 1 0 -0.648779 -1.243756 -0.608567 6 6 0 0.543866 0.167125 0.528963 7 1 0 0.648779 1.243756 0.608567 8 1 0 0.208786 -0.204638 1.492220 9 6 0 -2.956267 -0.219732 0.145890 10 1 0 -2.974128 -1.294261 0.151507 11 1 0 -3.873190 0.272456 0.408848 12 6 0 1.870456 -0.454837 0.167953 13 1 0 1.891287 -1.531544 0.161000 14 6 0 2.956267 0.219732 -0.145890 15 1 0 3.873190 -0.272456 -0.408848 16 1 0 2.974128 1.294261 -0.151507 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8890023 1.3636988 1.3465954 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0729170234 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) = -231.692534140 A.U. after 11 cycles Convg = 0.1777D-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 -0.000074805 -0.000020377 -0.000108643 2 1 0.000007906 0.000004863 -0.000033288 3 6 0.000256535 -0.000054750 0.000442267 4 1 -0.000077390 0.000023227 0.000002461 5 1 -0.000064439 -0.000065189 -0.000086433 6 6 -0.000256536 0.000054751 -0.000442268 7 1 0.000064439 0.000065188 0.000086433 8 1 0.000077391 -0.000023227 -0.000002461 9 6 0.000162286 -0.000018846 0.000114659 10 1 -0.000007389 0.000021125 -0.000108757 11 1 0.000022589 0.000027791 0.000001556 12 6 0.000074804 0.000020376 0.000108643 13 1 -0.000007905 -0.000004863 0.000033290 14 6 -0.000162286 0.000018846 -0.000114659 15 1 -0.000022589 -0.000027791 -0.000001557 16 1 0.000007389 -0.000021125 0.000108759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442268 RMS 0.000122351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000291073 RMS 0.000065919 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= -3.88D-05 DEPred=-3.98D-05 R= 9.74D-01 SS= 1.41D+00 RLast= 7.58D-02 DXNew= 2.4000D+00 2.2728D-01 Trust test= 9.74D-01 RLast= 7.58D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00237 0.01260 0.01744 Eigenvalues --- 0.02681 0.02681 0.02807 0.03942 0.04093 Eigenvalues --- 0.04279 0.05373 0.05428 0.08590 0.08955 Eigenvalues --- 0.12619 0.13002 0.14825 0.15963 0.15998 Eigenvalues --- 0.16000 0.16000 0.16034 0.20522 0.21956 Eigenvalues --- 0.22000 0.22698 0.27379 0.28519 0.29318 Eigenvalues --- 0.37096 0.37197 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37297 0.37349 Eigenvalues --- 0.53930 0.63347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.69041298D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89551 0.06141 0.04878 -0.00570 Iteration 1 RMS(Cart)= 0.00122365 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R2 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R3 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R4 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R5 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R6 2.93613 -0.00029 0.00025 -0.00132 -0.00107 2.93506 R7 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R8 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R9 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R10 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R11 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R12 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R13 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R14 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R15 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 A1 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A2 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A3 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A4 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A5 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A6 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A7 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A8 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A9 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A10 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A11 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A12 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A13 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A14 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A15 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A16 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A17 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A18 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 A19 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A20 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A21 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A22 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A23 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A24 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 D1 -0.97162 -0.00003 -0.00081 -0.00107 -0.00188 -0.97350 D2 -3.04031 0.00004 -0.00099 -0.00006 -0.00106 -3.04137 D3 1.12477 -0.00005 -0.00109 -0.00136 -0.00245 1.12232 D4 2.18764 -0.00002 -0.00050 -0.00038 -0.00088 2.18676 D5 0.11895 0.00006 -0.00068 0.00062 -0.00005 0.11890 D6 -1.99916 -0.00003 -0.00077 -0.00068 -0.00145 -2.00060 D7 -3.14016 -0.00009 -0.00053 -0.00166 -0.00219 3.14084 D8 0.00314 0.00000 -0.00017 0.00052 0.00036 0.00349 D9 -0.01692 -0.00010 -0.00086 -0.00238 -0.00323 -0.02015 D10 3.12638 -0.00001 -0.00050 -0.00019 -0.00069 3.12569 D11 -1.01704 0.00002 0.00030 0.00047 0.00077 -1.01627 D12 1.02772 0.00006 0.00007 0.00116 0.00123 1.02896 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09682 -0.00004 0.00023 -0.00069 -0.00046 1.09636 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02772 -0.00006 -0.00007 -0.00116 -0.00123 -1.02896 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09682 0.00004 -0.00023 0.00069 0.00046 -1.09636 D19 1.01704 -0.00002 -0.00030 -0.00047 -0.00077 1.01627 D20 -1.12477 0.00005 0.00109 0.00136 0.00245 -1.12232 D21 1.99916 0.00003 0.00077 0.00068 0.00145 2.00060 D22 3.04031 -0.00004 0.00099 0.00006 0.00106 3.04137 D23 -0.11895 -0.00006 0.00068 -0.00062 0.00005 -0.11889 D24 0.97162 0.00003 0.00081 0.00107 0.00188 0.97350 D25 -2.18764 0.00002 0.00050 0.00038 0.00088 -2.18676 D26 -3.12638 0.00001 0.00050 0.00019 0.00069 -3.12569 D27 0.01692 0.00010 0.00086 0.00238 0.00323 0.02015 D28 -0.00314 0.00000 0.00017 -0.00052 -0.00036 -0.00349 D29 3.14016 0.00009 0.00053 0.00166 0.00219 -3.14084 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.004529 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.332753D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.868771 0.455086 -0.181962 2 1 0 -1.887264 1.531832 -0.190541 3 6 0 -0.542099 -0.174857 -0.527889 4 1 0 -0.203664 0.181484 -1.495768 5 1 0 -0.648860 -1.252459 -0.591470 6 6 0 0.542112 0.174869 0.527814 7 1 0 0.648873 1.252472 0.591395 8 1 0 0.203677 -0.181472 1.495693 9 6 0 -2.956947 -0.212834 0.137527 10 1 0 -2.977406 -1.287133 0.156486 11 1 0 -3.873805 0.285028 0.389751 12 6 0 1.868783 -0.455074 0.181887 13 1 0 1.887276 -1.531819 0.190466 14 6 0 2.956960 0.212846 -0.137602 15 1 0 3.873818 -0.285015 -0.389826 16 1 0 2.977418 1.287145 -0.156561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076939 0.000000 3 C 1.508824 2.199103 0.000000 4 H 2.138580 2.522214 1.085498 0.000000 5 H 2.138128 3.073543 1.084743 1.752754 0.000000 6 C 2.528766 2.873890 1.553167 2.156642 2.169902 7 H 2.751806 2.668605 2.169902 2.496013 3.059078 8 H 2.741308 3.186036 2.156642 3.040806 2.496013 9 C 1.316176 2.072610 2.505137 3.225478 2.634298 10 H 2.092593 3.042269 2.763375 3.546889 2.445969 11 H 2.091875 2.416114 3.486233 4.127450 3.704988 12 C 3.863947 4.265488 2.528766 2.741308 2.751806 13 H 4.265488 4.876297 2.873890 3.186036 2.668605 14 C 4.832011 5.020859 3.542041 3.440224 3.918553 15 H 5.793814 6.044064 4.419448 4.250481 4.629387 16 H 4.917165 4.870950 3.829143 3.624258 4.448441 6 7 8 9 10 6 C 0.000000 7 H 1.084743 0.000000 8 H 1.085498 1.752754 0.000000 9 C 3.542041 3.918553 3.440224 0.000000 10 H 3.829143 4.448441 3.624258 1.074661 0.000000 11 H 4.419448 4.629387 4.250481 1.073365 1.824729 12 C 1.508824 2.138128 2.138580 4.832011 4.917165 13 H 2.199103 3.073543 2.522214 5.020859 4.870950 14 C 2.505137 2.634298 3.225478 5.935588 6.128060 15 H 3.486233 3.704988 4.127450 6.851472 6.945643 16 H 2.763375 2.445969 3.546889 6.128060 6.494985 11 12 13 14 15 11 H 0.000000 12 C 5.793814 0.000000 13 H 6.044064 1.076939 0.000000 14 C 6.851472 1.316176 2.072610 0.000000 15 H 7.807583 2.091875 2.416114 1.073365 0.000000 16 H 6.945643 2.092593 3.042269 1.074661 1.824729 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 -1.870168 -0.454291 0.169159 2 1 0 -1.890325 -1.531032 0.164872 3 6 0 -0.543920 0.169428 0.527757 4 1 0 -0.209849 -0.198908 1.492656 5 1 0 -0.649299 1.246365 0.603716 6 6 0 0.543920 -0.169428 -0.527757 7 1 0 0.649299 -1.246365 -0.603716 8 1 0 0.209849 0.198908 -1.492656 9 6 0 -2.956062 0.219074 -0.146646 10 1 0 -2.974818 1.293553 -0.152921 11 1 0 -3.872670 -0.274326 -0.408369 12 6 0 1.870168 0.454291 -0.169159 13 1 0 1.890325 1.531032 -0.164872 14 6 0 2.956062 -0.219074 0.146646 15 1 0 3.872670 0.274326 0.408369 16 1 0 2.974818 -1.293553 0.152921 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983014 1.3639932 1.3467955 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951839958 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) = -231.692535162 A.U. after 13 cycles Convg = 0.6019D-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 -0.000038047 -0.000045779 0.000091680 2 1 0.000006030 -0.000006481 -0.000004014 3 6 0.000094871 0.000083818 0.000058766 4 1 0.000022960 -0.000020715 -0.000043616 5 1 0.000002642 0.000000342 -0.000006252 6 6 -0.000094872 -0.000083818 -0.000058766 7 1 -0.000002642 -0.000000342 0.000006252 8 1 -0.000022960 0.000020714 0.000043616 9 6 -0.000001495 0.000031266 -0.000086128 10 1 0.000009938 0.000008386 0.000036797 11 1 -0.000011484 -0.000005556 0.000011819 12 6 0.000038047 0.000045779 -0.000091679 13 1 -0.000006030 0.000006481 0.000004013 14 6 0.000001495 -0.000031266 0.000086129 15 1 0.000011484 0.000005556 -0.000011819 16 1 -0.000009938 -0.000008386 -0.000036798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094872 RMS 0.000043133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000109959 RMS 0.000021752 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= -1.02D-06 DEPred=-1.33D-06 R= 7.67D-01 SS= 1.41D+00 RLast= 8.38D-03 DXNew= 2.4000D+00 2.5129D-02 Trust test= 7.67D-01 RLast= 8.38D-03 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01872 Eigenvalues --- 0.02681 0.02681 0.02971 0.04091 0.04135 Eigenvalues --- 0.04669 0.05371 0.05529 0.08344 0.08959 Eigenvalues --- 0.12620 0.12990 0.14811 0.15921 0.15998 Eigenvalues --- 0.16000 0.16000 0.16074 0.20746 0.21956 Eigenvalues --- 0.22000 0.22563 0.26863 0.28513 0.28519 Eigenvalues --- 0.37027 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37301 0.37695 Eigenvalues --- 0.53930 0.62917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.00037669D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85044 0.16600 -0.00620 -0.00865 -0.00159 Iteration 1 RMS(Cart)= 0.00023507 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R2 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R3 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R4 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R5 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R6 2.93506 -0.00011 0.00012 -0.00055 -0.00043 2.93464 R7 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R8 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R9 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R10 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R11 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R12 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R13 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R14 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R15 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 A1 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A2 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A3 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A4 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A5 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A6 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A7 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A8 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A9 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A10 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A11 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A12 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A13 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A14 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A15 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A16 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A17 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A18 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 A19 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A20 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A21 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A22 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A23 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A24 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 D1 -0.97350 0.00000 -0.00026 -0.00008 -0.00034 -0.97384 D2 -3.04137 0.00000 -0.00035 0.00023 -0.00012 -3.04149 D3 1.12232 0.00001 -0.00012 0.00005 -0.00007 1.12225 D4 2.18676 -0.00001 -0.00055 -0.00038 -0.00093 2.18583 D5 0.11890 -0.00001 -0.00065 -0.00008 -0.00072 0.11817 D6 -2.00060 0.00000 -0.00042 -0.00025 -0.00067 -2.00127 D7 3.14084 0.00003 0.00039 0.00012 0.00051 3.14135 D8 0.00349 -0.00001 -0.00002 -0.00057 -0.00059 0.00290 D9 -0.02015 0.00004 0.00070 0.00044 0.00113 -0.01902 D10 3.12569 0.00000 0.00029 -0.00026 0.00003 3.12572 D11 -1.01627 -0.00001 -0.00017 0.00005 -0.00012 -1.01639 D12 1.02896 -0.00002 -0.00019 -0.00007 -0.00026 1.02869 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09636 0.00001 0.00002 0.00012 0.00014 1.09651 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02896 0.00002 0.00019 0.00007 0.00026 -1.02869 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09636 -0.00001 -0.00002 -0.00012 -0.00014 -1.09651 D19 1.01627 0.00001 0.00017 -0.00005 0.00012 1.01639 D20 -1.12232 -0.00001 0.00012 -0.00005 0.00007 -1.12225 D21 2.00060 0.00000 0.00042 0.00025 0.00067 2.00127 D22 3.04137 0.00000 0.00035 -0.00023 0.00012 3.04149 D23 -0.11889 0.00001 0.00065 0.00008 0.00072 -0.11817 D24 0.97350 0.00000 0.00026 0.00008 0.00034 0.97384 D25 -2.18676 0.00001 0.00055 0.00038 0.00093 -2.18583 D26 -3.12569 0.00000 -0.00029 0.00026 -0.00003 -3.12572 D27 0.02015 -0.00004 -0.00070 -0.00044 -0.00113 0.01902 D28 -0.00349 0.00001 0.00002 0.00057 0.00059 -0.00290 D29 -3.14084 -0.00003 -0.00039 -0.00012 -0.00051 -3.14135 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000680 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.327270D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5088 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3162 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0855 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0847 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5532 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0847 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0855 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5088 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0747 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3162 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5122 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.6774 -DE/DX = 0.0 ! ! A3 A(3,1,9) 124.8019 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.9689 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9779 -DE/DX = 0.0 ! ! A6 A(1,3,6) 111.3427 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.7302 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.3307 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.4043 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.4043 -DE/DX = 0.0 ! ! A11 A(3,6,8) 108.3307 -DE/DX = 0.0 ! ! A12 A(3,6,12) 111.3427 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.7302 -DE/DX = 0.0 ! ! A14 A(7,6,12) 109.9779 -DE/DX = 0.0 ! ! A15 A(8,6,12) 109.9689 -DE/DX = 0.0 ! ! A16 A(1,9,10) 121.8246 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.8623 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3127 -DE/DX = 0.0 ! ! A19 A(6,12,13) 115.5122 -DE/DX = 0.0 ! ! A20 A(6,12,14) 124.8019 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6774 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8623 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8246 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3127 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -55.7775 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -174.2576 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 64.3041 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) 125.2923 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) 6.8122 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) -114.6261 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 179.9568 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 0.2001 -DE/DX = 0.0 ! ! D9 D(3,1,9,10) -1.1545 -DE/DX = 0.0 ! ! D10 D(3,1,9,11) 179.0888 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -58.2281 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 58.955 -DE/DX = 0.0 ! ! D13 D(1,3,6,12) 180.0 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 62.8169 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 180.0 -DE/DX = 0.0 ! ! D16 D(4,3,6,12) -58.955 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 180.0 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -62.8169 -DE/DX = 0.0 ! ! D19 D(5,3,6,12) 58.2281 -DE/DX = 0.0 ! ! D20 D(3,6,12,13) -64.3041 -DE/DX = 0.0 ! ! D21 D(3,6,12,14) 114.6261 -DE/DX = 0.0 ! ! D22 D(7,6,12,13) 174.2576 -DE/DX = 0.0 ! ! D23 D(7,6,12,14) -6.8122 -DE/DX = 0.0 ! ! D24 D(8,6,12,13) 55.7775 -DE/DX = 0.0 ! ! D25 D(8,6,12,14) -125.2923 -DE/DX = 0.0 ! ! D26 D(6,12,14,15) -179.0888 -DE/DX = 0.0 ! ! D27 D(6,12,14,16) 1.1545 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.2001 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.868771 0.455086 -0.181962 2 1 0 -1.887264 1.531832 -0.190541 3 6 0 -0.542099 -0.174857 -0.527889 4 1 0 -0.203664 0.181484 -1.495768 5 1 0 -0.648860 -1.252459 -0.591470 6 6 0 0.542112 0.174869 0.527814 7 1 0 0.648873 1.252472 0.591395 8 1 0 0.203677 -0.181472 1.495693 9 6 0 -2.956947 -0.212834 0.137527 10 1 0 -2.977406 -1.287133 0.156486 11 1 0 -3.873805 0.285028 0.389751 12 6 0 1.868783 -0.455074 0.181887 13 1 0 1.887276 -1.531819 0.190466 14 6 0 2.956960 0.212846 -0.137602 15 1 0 3.873818 -0.285015 -0.389826 16 1 0 2.977418 1.287145 -0.156561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076939 0.000000 3 C 1.508824 2.199103 0.000000 4 H 2.138580 2.522214 1.085498 0.000000 5 H 2.138128 3.073543 1.084743 1.752754 0.000000 6 C 2.528766 2.873890 1.553167 2.156642 2.169902 7 H 2.751806 2.668605 2.169902 2.496013 3.059078 8 H 2.741308 3.186036 2.156642 3.040806 2.496013 9 C 1.316176 2.072610 2.505137 3.225478 2.634298 10 H 2.092593 3.042269 2.763375 3.546889 2.445969 11 H 2.091875 2.416114 3.486233 4.127450 3.704988 12 C 3.863947 4.265488 2.528766 2.741308 2.751806 13 H 4.265488 4.876297 2.873890 3.186036 2.668605 14 C 4.832011 5.020859 3.542041 3.440224 3.918553 15 H 5.793814 6.044064 4.419448 4.250481 4.629387 16 H 4.917165 4.870950 3.829143 3.624258 4.448441 6 7 8 9 10 6 C 0.000000 7 H 1.084743 0.000000 8 H 1.085498 1.752754 0.000000 9 C 3.542041 3.918553 3.440224 0.000000 10 H 3.829143 4.448441 3.624258 1.074661 0.000000 11 H 4.419448 4.629387 4.250481 1.073365 1.824729 12 C 1.508824 2.138128 2.138580 4.832011 4.917165 13 H 2.199103 3.073543 2.522214 5.020859 4.870950 14 C 2.505137 2.634298 3.225478 5.935588 6.128060 15 H 3.486233 3.704988 4.127450 6.851472 6.945643 16 H 2.763375 2.445969 3.546889 6.128060 6.494985 11 12 13 14 15 11 H 0.000000 12 C 5.793814 0.000000 13 H 6.044064 1.076939 0.000000 14 C 6.851472 1.316176 2.072610 0.000000 15 H 7.807583 2.091875 2.416114 1.073365 0.000000 16 H 6.945643 2.092593 3.042269 1.074661 1.824729 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 -1.870168 -0.454291 0.169159 2 1 0 -1.890325 -1.531032 0.164872 3 6 0 -0.543920 0.169428 0.527757 4 1 0 -0.209849 -0.198908 1.492656 5 1 0 -0.649299 1.246365 0.603716 6 6 0 0.543920 -0.169428 -0.527757 7 1 0 0.649299 -1.246365 -0.603716 8 1 0 0.209849 0.198908 -1.492656 9 6 0 -2.956062 0.219074 -0.146646 10 1 0 -2.974818 1.293553 -0.152921 11 1 0 -3.872670 -0.274326 -0.408369 12 6 0 1.870168 0.454291 -0.169159 13 1 0 1.890325 1.531032 -0.164872 14 6 0 2.956062 -0.219074 0.146646 15 1 0 3.872670 0.274326 0.408369 16 1 0 2.974818 -1.293553 0.152921 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983014 1.3639932 1.3467955 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92869 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36852 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22782 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268918 0.398249 0.273799 -0.045537 -0.049618 -0.082152 2 H 0.398249 0.459279 -0.040138 -0.000554 0.002210 -0.000138 3 C 0.273799 -0.040138 5.462845 0.382627 0.391660 0.234723 4 H -0.045537 -0.000554 0.382627 0.501005 -0.022558 -0.049128 5 H -0.049618 0.002210 0.391660 -0.022558 0.499209 -0.043475 6 C -0.082152 -0.000138 0.234723 -0.049128 -0.043475 5.462845 7 H -0.000101 0.001402 -0.043475 -0.001042 0.002810 0.391660 8 H 0.000962 0.000209 -0.049128 0.003368 -0.001042 0.382627 9 C 0.544539 -0.040978 -0.080130 0.000956 0.001782 0.000756 10 H -0.054800 0.002309 -0.001949 0.000058 0.002262 0.000056 11 H -0.051146 -0.002115 0.002628 -0.000059 0.000055 -0.000070 12 C 0.004458 -0.000032 -0.082152 0.000962 -0.000101 0.273799 13 H -0.000032 0.000000 -0.000138 0.000209 0.001402 -0.040138 14 C -0.000055 0.000002 0.000756 0.000921 0.000182 -0.080130 15 H 0.000001 0.000000 -0.000070 -0.000010 0.000000 0.002628 16 H -0.000001 0.000000 0.000056 0.000062 0.000003 -0.001949 7 8 9 10 11 12 1 C -0.000101 0.000962 0.544539 -0.054800 -0.051146 0.004458 2 H 0.001402 0.000209 -0.040978 0.002309 -0.002115 -0.000032 3 C -0.043475 -0.049128 -0.080130 -0.001949 0.002628 -0.082152 4 H -0.001042 0.003368 0.000956 0.000058 -0.000059 0.000962 5 H 0.002810 -0.001042 0.001782 0.002262 0.000055 -0.000101 6 C 0.391660 0.382627 0.000756 0.000056 -0.000070 0.273799 7 H 0.499209 -0.022558 0.000182 0.000003 0.000000 -0.049618 8 H -0.022558 0.501005 0.000921 0.000062 -0.000010 -0.045537 9 C 0.000182 0.000921 5.195600 0.399803 0.396011 -0.000055 10 H 0.000003 0.000062 0.399803 0.469523 -0.021665 -0.000001 11 H 0.000000 -0.000010 0.396011 -0.021665 0.466157 0.000001 12 C -0.049618 -0.045537 -0.000055 -0.000001 0.000001 5.268918 13 H 0.002210 -0.000554 0.000002 0.000000 0.000000 0.398249 14 C 0.001782 0.000956 0.000000 0.000000 0.000000 0.544539 15 H 0.000055 -0.000059 0.000000 0.000000 0.000000 -0.051146 16 H 0.002262 0.000058 0.000000 0.000000 0.000000 -0.054800 13 14 15 16 1 C -0.000032 -0.000055 0.000001 -0.000001 2 H 0.000000 0.000002 0.000000 0.000000 3 C -0.000138 0.000756 -0.000070 0.000056 4 H 0.000209 0.000921 -0.000010 0.000062 5 H 0.001402 0.000182 0.000000 0.000003 6 C -0.040138 -0.080130 0.002628 -0.001949 7 H 0.002210 0.001782 0.000055 0.002262 8 H -0.000554 0.000956 -0.000059 0.000058 9 C 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398249 0.544539 -0.051146 -0.054800 13 H 0.459279 -0.040978 -0.002115 0.002309 14 C -0.040978 5.195600 0.396011 0.399803 15 H -0.002115 0.396011 0.466157 -0.021665 16 H 0.002309 0.399803 -0.021665 0.469523 Mulliken atomic charges: 1 1 C -0.207483 2 H 0.220296 3 C -0.451915 4 H 0.228722 5 H 0.215218 6 C -0.451915 7 H 0.215218 8 H 0.228722 9 C -0.419389 10 H 0.204340 11 H 0.210213 12 C -0.207483 13 H 0.220296 14 C -0.419389 15 H 0.210213 16 H 0.204340 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012812 3 C -0.007975 6 C -0.007975 9 C -0.004837 12 C 0.012812 14 C -0.004837 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.1983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9007 YY= -36.1926 ZZ= -42.0936 XY= -0.0385 XZ= 1.6263 YZ= -0.2346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1616 YY= 2.8697 ZZ= -3.0313 XY= -0.0385 XZ= 1.6263 YZ= -0.2346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0614 YYYY= -93.2270 ZZZZ= -87.8645 XXXY= 3.8764 XXXZ= 36.2285 YYYX= -1.7138 YYYZ= -0.1118 ZZZX= 1.0237 ZZZY= -1.3293 XXYY= -183.1788 XXZZ= -217.8676 YYZZ= -33.4110 XXYZ= 1.2676 YYXZ= 0.6122 ZZXY= -0.2016 N-N= 2.130951839958D+02 E-N=-9.643653169962D+02 KE= 2.312827045877D+02 1|1|UNPC-CHWS-275|FOpt|RHF|3-21G|C6H10|JM3109|08-Dec-2011|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-1.8687708933,0.45 50861712,-0.1819618727|H,-1.8872637183,1.5318317141,-0.1905406428|C,-0 .5420993438,-0.1748566239,-0.5278886186|H,-0.20366417,0.1814841401,-1. 4957676535|H,-0.6488601392,-1.2524591952,-0.5914700781|C,0.5421118397, 0.1748691259,0.5278136026|H,0.6488726315,1.2524716976,0.5913950639|H,0 .203676662,-0.1814716351,1.4956926371|C,-2.956947494,-0.2128339131,0.1 375274568|H,-2.9774055831,-1.2871328241,0.1564861627|H,-3.873805464,0. 2850277157,0.389751436|C,1.8687833905,-0.4550736686,0.1818868619|H,1.8 872762152,-1.5318192115,0.1904656258|C,2.9569599968,0.2128464177,-0.13 76024446|H,3.8738179677,-0.28501521,-0.3898264235|H,2.9774180923,1.287 145329,-0.1565611231||Version=IA32W-G09RevB.01|State=1-A|HF=-231.69253 52|RMSD=6.019e-009|RMSF=4.313e-005|Dipole=0.,0.,0.|Quadrupole=0.129688 7,2.1287623,-2.258451,0.0181498,-1.2002862,-0.2245727|PG=C01 [X(C6H10) ]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 14:33:59 2011.