Entering Link 1 = C:\G09W\l1.exe PID= 436. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\km1710\Desktop\M3\KM_COPE_A2_OP.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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.19668 0.74755 -0.4126 H 0.40854 1.07101 -1.23357 H -1.18192 1.15226 -0.51461 C -0.2718 -0.7906 -0.40496 H 0.71344 -1.19531 -0.30296 H -0.87701 -1.11405 0.41601 C 0.42541 1.23768 0.90815 H 0.29288 0.66965 1.80518 C -0.89389 -1.28073 -1.72571 H -0.35256 -1.95508 -2.35588 C 1.1407 2.38844 0.93427 H 1.27324 2.95647 0.03724 H 1.57294 2.72898 1.85194 C -2.16236 -0.93073 -2.04982 H -2.60579 -1.30051 -2.95067 H -2.72046 -0.28461 -1.40487 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) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0868 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.0672 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.6996 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,7,11) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 122.2049 estimate D2E/DX2 ! ! D17 D(1,4,9,14) -62.2049 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 2.2049 estimate D2E/DX2 ! ! D19 D(5,4,9,14) 177.7951 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -117.7951 estimate D2E/DX2 ! ! D21 D(6,4,9,14) 57.7951 estimate D2E/DX2 ! ! D22 D(1,7,11,12) -0.0001 estimate D2E/DX2 ! ! D23 D(1,7,11,13) -179.9999 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 179.9999 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 0.0001 estimate D2E/DX2 ! ! D26 D(4,9,14,15) -177.8036 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 2.1964 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -2.1964 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 177.8036 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196675 0.747550 -0.412603 2 1 0 0.408537 1.071006 -1.233575 3 1 0 -1.181919 1.152261 -0.514606 4 6 0 -0.271802 -0.790598 -0.404958 5 1 0 0.713441 -1.195309 -0.302955 6 1 0 -0.877014 -1.114054 0.416014 7 6 0 0.425413 1.237681 0.908146 8 1 0 0.292883 0.669645 1.805181 9 6 0 -0.893890 -1.280729 -1.725707 10 1 0 -0.352562 -1.955081 -2.355876 11 6 0 1.140704 2.388438 0.934273 12 1 0 1.273236 2.956473 0.037238 13 1 0 1.572936 2.728983 1.851936 14 6 0 -2.162362 -0.930731 -2.049817 15 1 0 -2.605791 -1.300507 -2.950671 16 1 0 -2.720458 -0.284615 -1.404865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 3.067328 2.790944 2.708485 2.845902 9 C 2.514809 2.732978 2.732978 1.540000 2.148263 10 H 3.332390 3.316027 3.705898 2.273461 2.434769 11 C 2.509019 2.640315 3.003658 3.727598 3.815302 12 H 2.691159 2.432624 3.096368 4.077159 4.203141 13 H 3.490808 3.691218 3.959267 4.569910 4.558767 14 C 3.059579 3.358977 2.767129 2.509864 3.375170 15 H 4.054647 4.202221 3.738702 3.491155 4.247207 16 H 2.901625 3.414330 2.285667 2.692906 3.719574 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.545589 1.070000 0.000000 9 C 2.148263 3.875582 4.204707 0.000000 10 H 2.943764 4.631718 4.961873 1.070000 0.000000 11 C 4.075197 1.355200 2.105120 4.967682 5.649875 12 H 4.619116 2.105120 3.052261 5.075263 5.700314 13 H 4.778395 2.105120 2.425200 5.912914 6.584352 14 C 2.786763 4.488668 4.842566 1.355200 2.101985 15 H 3.789195 5.524587 5.907786 2.105120 2.420597 16 H 2.720634 4.190931 4.505023 2.105120 3.049887 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.552651 5.591913 6.524542 0.000000 15 H 6.537380 6.488169 7.534161 1.070000 0.000000 16 H 5.246461 5.341713 6.174282 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 -0.423493 -0.299487 -0.103275 2 1 0 -0.468727 -0.570889 -1.137294 3 1 0 -0.126717 -1.148915 0.475772 4 6 0 0.601706 0.834052 0.085549 5 1 0 0.304930 1.683480 -0.493499 6 1 0 0.646940 1.105455 1.119567 7 6 0 -1.810726 0.180132 0.362719 8 1 0 -1.890904 0.908368 1.142555 9 6 0 1.988939 0.354434 -0.380446 10 1 0 2.510052 0.886083 -1.149009 11 6 0 -2.929943 -0.320145 -0.214901 12 1 0 -2.849765 -1.048379 -0.994738 13 1 0 -3.893799 0.013098 0.108874 14 6 0 2.591652 -0.687450 0.242277 15 1 0 3.570403 -0.997352 -0.059231 16 1 0 2.088774 -1.200167 1.035457 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1141543 1.4824556 1.4136328 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.7128507161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.679112279 A.U. after 12 cycles Convg = 0.3984D-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 -- -11.17754 -11.17617 -11.16546 -11.16496 -11.16031 Alpha occ. eigenvalues -- -11.15902 -1.09493 -1.04051 -0.96724 -0.86377 Alpha occ. eigenvalues -- -0.76285 -0.75259 -0.66006 -0.62413 -0.61562 Alpha occ. eigenvalues -- -0.57692 -0.55938 -0.51554 -0.50190 -0.49443 Alpha occ. eigenvalues -- -0.46057 -0.35548 -0.34786 Alpha virt. eigenvalues -- 0.16702 0.18902 0.28098 0.29523 0.30472 Alpha virt. eigenvalues -- 0.30628 0.32886 0.36179 0.36803 0.38289 Alpha virt. eigenvalues -- 0.38635 0.41904 0.46209 0.48462 0.51602 Alpha virt. eigenvalues -- 0.55634 0.58109 0.87382 0.90625 0.94387 Alpha virt. eigenvalues -- 0.95493 0.97705 0.99202 1.02226 1.05272 Alpha virt. eigenvalues -- 1.06068 1.09624 1.10165 1.10510 1.15017 Alpha virt. eigenvalues -- 1.16601 1.19836 1.30569 1.32911 1.34391 Alpha virt. eigenvalues -- 1.37918 1.39126 1.39248 1.41483 1.44009 Alpha virt. eigenvalues -- 1.45664 1.49900 1.60731 1.63068 1.66593 Alpha virt. eigenvalues -- 1.75098 1.79884 1.99536 2.10276 2.19641 Alpha virt. eigenvalues -- 2.54034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.445665 0.391585 0.384894 0.239397 -0.042508 -0.046983 2 H 0.391585 0.479193 -0.021355 -0.043098 -0.001310 0.002997 3 H 0.384894 -0.021355 0.492950 -0.046226 0.003098 -0.001429 4 C 0.239397 -0.043098 -0.046226 5.462142 0.386646 0.390815 5 H -0.042508 -0.001310 0.003098 0.386646 0.492204 -0.023117 6 H -0.046983 0.002997 -0.001429 0.390815 -0.023117 0.487540 7 C 0.265025 -0.044574 -0.047330 -0.081460 -0.000662 -0.000304 8 H -0.032769 0.001717 0.001101 -0.002046 0.000505 0.001845 9 C -0.085026 0.000000 -0.002480 0.275395 -0.040892 -0.043093 10 H 0.001719 0.000033 0.000023 -0.030133 -0.001834 0.001297 11 C -0.083726 -0.000145 -0.001196 0.003016 0.000155 0.000056 12 H -0.001528 0.001601 0.000262 0.000021 0.000007 0.000002 13 H 0.002611 0.000062 -0.000059 -0.000073 -0.000004 0.000001 14 C -0.003053 0.001090 0.001758 -0.092444 0.003177 -0.001557 15 H 0.000055 -0.000014 -0.000005 0.002348 -0.000045 -0.000027 16 H 0.000503 0.000019 0.001665 -0.001762 0.000049 0.000559 7 8 9 10 11 12 1 C 0.265025 -0.032769 -0.085026 0.001719 -0.083726 -0.001528 2 H -0.044574 0.001717 0.000000 0.000033 -0.000145 0.001601 3 H -0.047330 0.001101 -0.002480 0.000023 -0.001196 0.000262 4 C -0.081460 -0.002046 0.275395 -0.030133 0.003016 0.000021 5 H -0.000662 0.000505 -0.040892 -0.001834 0.000155 0.000007 6 H -0.000304 0.001845 -0.043093 0.001297 0.000056 0.000002 7 C 5.299065 0.398003 0.005290 -0.000027 0.539085 -0.054033 8 H 0.398003 0.447742 0.000005 0.000000 -0.038867 0.001985 9 C 0.005290 0.000005 5.299667 0.402778 -0.000086 0.000000 10 H -0.000027 0.000000 0.402778 0.440666 0.000001 0.000000 11 C 0.539085 -0.038867 -0.000086 0.000001 5.213773 0.400180 12 H -0.054033 0.001985 0.000000 0.000000 0.400180 0.462728 13 H -0.051149 -0.001297 0.000000 0.000000 0.393802 -0.018994 14 C 0.000014 0.000000 0.524675 -0.040214 -0.000001 0.000000 15 H 0.000001 0.000000 -0.048997 -0.001430 0.000000 0.000000 16 H -0.000015 0.000000 -0.054572 0.001944 0.000000 0.000000 13 14 15 16 1 C 0.002611 -0.003053 0.000055 0.000503 2 H 0.000062 0.001090 -0.000014 0.000019 3 H -0.000059 0.001758 -0.000005 0.001665 4 C -0.000073 -0.092444 0.002348 -0.001762 5 H -0.000004 0.003177 -0.000045 0.000049 6 H 0.000001 -0.001557 -0.000027 0.000559 7 C -0.051149 0.000014 0.000001 -0.000015 8 H -0.001297 0.000000 0.000000 0.000000 9 C 0.000000 0.524675 -0.048997 -0.054572 10 H 0.000000 -0.040214 -0.001430 0.001944 11 C 0.393802 -0.000001 0.000000 0.000000 12 H -0.018994 0.000000 0.000000 0.000000 13 H 0.465766 0.000000 0.000000 0.000000 14 C 0.000000 5.234176 0.394616 0.400078 15 H 0.000000 0.394616 0.459552 -0.018809 16 H 0.000000 0.400078 -0.018809 0.463547 Mulliken atomic charges: 1 1 C -0.435862 2 H 0.232198 3 H 0.234328 4 C -0.462540 5 H 0.224531 6 H 0.231397 7 C -0.226929 8 H 0.222076 9 C -0.232665 10 H 0.225177 11 C -0.426048 12 H 0.207768 13 H 0.209334 14 C -0.422314 15 H 0.212755 16 H 0.206795 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030664 4 C -0.006612 7 C -0.004853 9 C -0.007488 11 C -0.008947 14 C -0.002765 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 871.1198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1228 Y= 0.2107 Z= -0.0058 Tot= 0.2439 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1305 YY= -39.2182 ZZ= -38.7829 XY= -0.5548 XZ= -0.9537 YZ= 0.1973 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0867 YY= -0.1743 ZZ= 0.2610 XY= -0.5548 XZ= -0.9537 YZ= 0.1973 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7303 YYY= 0.9322 ZZZ= -0.0351 XYY= 1.5012 XXY= -2.1657 XXZ= -4.5008 XZZ= 0.4016 YZZ= 0.8121 YYZ= 0.1676 XYZ= -7.2307 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -943.2927 YYYY= -135.7742 ZZZZ= -82.6379 XXXY= -17.4569 XXXZ= -20.2758 YYYX= -0.2004 YYYZ= -1.4812 ZZZX= -0.6204 ZZZY= 1.5235 XXYY= -191.3824 XXZZ= -184.4093 YYZZ= -33.2391 XXYZ= 4.1839 YYXZ= 1.3858 ZZXY= 1.6209 N-N= 2.137128507161D+02 E-N=-9.655209326232D+02 KE= 2.311314774846D+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 0.011491298 -0.009810704 0.032470587 2 1 0.003072246 0.004489070 -0.006898817 3 1 -0.008198551 0.003787298 -0.001964974 4 6 -0.005241968 0.001912911 -0.031183656 5 1 0.008379603 -0.003535358 0.003910548 6 1 -0.004121658 -0.004659997 0.008048530 7 6 0.024174098 0.050826540 -0.021475053 8 1 -0.003199752 -0.003534487 0.000835470 9 6 -0.050754541 0.011977082 0.007149079 10 1 0.004538821 0.000644335 -0.001130889 11 6 -0.026401129 -0.047100050 0.007091164 12 1 0.003302750 0.004034238 0.000500922 13 1 0.002528106 0.005251571 -0.000600369 14 6 0.051024186 -0.017205929 0.006105310 15 1 -0.004941367 0.002648325 -0.000856784 16 1 -0.005652142 0.000275156 -0.002001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.051024186 RMS 0.017752913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042832117 RMS 0.008994528 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 0.01220 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 0.15967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22006 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=-1.52324662D-02 EMin= 2.36824133D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08093524 RMS(Int)= 0.00248427 Iteration 2 RMS(Cart)= 0.00387603 RMS(Int)= 0.00024086 Iteration 3 RMS(Cart)= 0.00000688 RMS(Int)= 0.00024078 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00839 0.00000 0.02164 0.02164 2.04365 R2 2.02201 0.00917 0.00000 0.02366 0.02366 2.04567 R3 2.91018 0.00821 0.00000 0.02734 0.02734 2.93752 R4 2.91018 -0.00853 0.00000 -0.02838 -0.02838 2.88180 R5 2.02201 0.00943 0.00000 0.02432 0.02432 2.04633 R6 2.02201 0.00992 0.00000 0.02559 0.02559 2.04759 R7 2.91018 -0.00508 0.00000 -0.01691 -0.01691 2.89327 R8 2.02201 0.00297 0.00000 0.00767 0.00767 2.02968 R9 2.56096 -0.04283 0.00000 -0.07724 -0.07724 2.48372 R10 2.02201 0.00256 0.00000 0.00660 0.00660 2.02860 R11 2.56096 -0.04231 0.00000 -0.07630 -0.07630 2.48466 R12 2.02201 0.00213 0.00000 0.00550 0.00550 2.02751 R13 2.02201 0.00218 0.00000 0.00562 0.00562 2.02763 R14 2.02201 0.00185 0.00000 0.00478 0.00478 2.02679 R15 2.02201 0.00191 0.00000 0.00492 0.00492 2.02693 A1 1.91063 0.00025 0.00000 -0.02053 -0.02075 1.88989 A2 1.91063 -0.00214 0.00000 -0.00537 -0.00543 1.90520 A3 1.91063 -0.00335 0.00000 -0.01293 -0.01315 1.89748 A4 1.91063 -0.00234 0.00000 -0.00498 -0.00520 1.90543 A5 1.91063 -0.00282 0.00000 -0.00698 -0.00731 1.90333 A6 1.91063 0.01041 0.00000 0.05080 0.05059 1.96123 A7 1.91063 -0.00495 0.00000 -0.02607 -0.02627 1.88436 A8 1.91063 -0.00147 0.00000 0.00426 0.00374 1.91437 A9 1.91063 0.01275 0.00000 0.06264 0.06228 1.97291 A10 1.91063 0.00027 0.00000 -0.02650 -0.02678 1.88385 A11 1.91063 -0.00235 0.00000 -0.00342 -0.00320 1.90744 A12 1.91063 -0.00425 0.00000 -0.01091 -0.01170 1.89893 A13 2.09440 -0.01148 0.00000 -0.05421 -0.05421 2.04019 A14 2.09440 0.01551 0.00000 0.06594 0.06594 2.16033 A15 2.09440 -0.00403 0.00000 -0.01174 -0.01174 2.08266 A16 2.09591 -0.01039 0.00000 -0.04703 -0.04763 2.04828 A17 2.09557 0.01542 0.00000 0.06640 0.06581 2.16138 A18 2.08915 -0.00489 0.00000 -0.01513 -0.01571 2.07344 A19 2.09440 0.00275 0.00000 0.01569 0.01569 2.11009 A20 2.09440 0.00410 0.00000 0.02342 0.02342 2.11782 A21 2.09440 -0.00685 0.00000 -0.03911 -0.03911 2.05528 A22 2.09440 0.00334 0.00000 0.01904 0.01904 2.11344 A23 2.09440 0.00404 0.00000 0.02303 0.02303 2.11742 A24 2.09440 -0.00737 0.00000 -0.04207 -0.04207 2.05232 D1 1.04720 0.00306 0.00000 0.04118 0.04103 1.08823 D2 -3.14159 -0.00054 0.00000 -0.00463 -0.00473 3.13686 D3 -1.04720 0.00116 0.00000 0.02298 0.02333 -1.02387 D4 3.14159 0.00062 0.00000 0.00969 0.00947 -3.13212 D5 -1.04720 -0.00298 0.00000 -0.03612 -0.03630 -1.08350 D6 1.04720 -0.00128 0.00000 -0.00852 -0.00824 1.03896 D7 -1.04720 0.00211 0.00000 0.02919 0.02902 -1.01818 D8 1.04720 -0.00149 0.00000 -0.01662 -0.01675 1.03045 D9 3.14159 0.00021 0.00000 0.01099 0.01131 -3.13028 D10 -2.61799 -0.00258 0.00000 -0.06516 -0.06505 -2.68304 D11 0.52360 -0.00244 0.00000 -0.06005 -0.05998 0.46362 D12 1.57080 0.00090 0.00000 -0.02782 -0.02783 1.54296 D13 -1.57080 0.00104 0.00000 -0.02270 -0.02276 -1.59356 D14 -0.52360 -0.00089 0.00000 -0.04855 -0.04859 -0.57219 D15 2.61799 -0.00075 0.00000 -0.04344 -0.04352 2.57447 D16 2.13288 -0.00275 0.00000 -0.08739 -0.08702 2.04586 D17 -1.08568 -0.00090 0.00000 -0.02437 -0.02447 -1.11015 D18 0.03848 -0.00306 0.00000 -0.09172 -0.09159 -0.05311 D19 3.10311 -0.00120 0.00000 -0.02870 -0.02904 3.07407 D20 -2.05591 0.00065 0.00000 -0.05049 -0.05028 -2.10619 D21 1.00871 0.00250 0.00000 0.01253 0.01226 1.02098 D22 0.00000 -0.00058 0.00000 -0.01464 -0.01468 -0.01468 D23 -3.14159 -0.00048 0.00000 -0.01231 -0.01235 3.12925 D24 3.14159 -0.00044 0.00000 -0.00952 -0.00949 3.13210 D25 0.00000 -0.00034 0.00000 -0.00720 -0.00716 -0.00716 D26 -3.10326 -0.00152 0.00000 -0.04776 -0.04811 3.13182 D27 0.03833 -0.00145 0.00000 -0.04618 -0.04654 -0.00820 D28 -0.03833 0.00008 0.00000 0.01359 0.01394 -0.02439 D29 3.10326 0.00015 0.00000 0.01516 0.01551 3.11877 Item Value Threshold Converged? Maximum Force 0.042832 0.000450 NO RMS Force 0.008995 0.000300 NO Maximum Displacement 0.271478 0.001800 NO RMS Displacement 0.079133 0.001200 NO Predicted change in Energy=-8.291538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199760 0.790600 -0.385822 2 1 0 0.387093 1.128904 -1.228850 3 1 0 -1.191045 1.217569 -0.468905 4 6 0 -0.306455 -0.759637 -0.427717 5 1 0 0.692908 -1.165884 -0.333661 6 1 0 -0.889240 -1.108334 0.416575 7 6 0 0.452672 1.292981 0.897736 8 1 0 0.276729 0.719671 1.788783 9 6 0 -0.945263 -1.281654 -1.717499 10 1 0 -0.340669 -1.902133 -2.351418 11 6 0 1.198524 2.373149 0.964024 12 1 0 1.397767 2.959736 0.088037 13 1 0 1.629874 2.697477 1.891397 14 6 0 -2.184026 -1.026045 -2.076522 15 1 0 -2.584319 -1.407712 -2.995445 16 1 0 -2.830116 -0.428275 -1.463560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081454 0.000000 3 H 1.082520 1.753823 0.000000 4 C 1.554470 2.165505 2.166458 0.000000 5 H 2.151141 2.482124 3.041121 1.082871 0.000000 6 H 2.173747 3.056417 2.506987 1.083539 1.751959 7 C 1.524983 2.133915 2.138971 2.558582 2.760447 8 H 2.227326 3.047255 2.738507 2.727881 2.869372 9 C 2.573592 2.797274 2.804551 1.531050 2.147561 10 H 3.336801 3.313153 3.741595 2.237653 2.383629 11 C 2.506340 2.648634 3.016404 3.743829 3.803207 12 H 2.735284 2.471355 3.169744 4.123604 4.206589 13 H 3.488476 3.706868 3.964686 4.591220 4.555694 14 C 3.177417 3.460203 2.933299 2.512927 3.366581 15 H 4.162791 4.287723 3.900860 3.493121 4.228924 16 H 3.092887 3.581945 2.526795 2.748024 3.772591 6 7 8 9 10 6 H 0.000000 7 C 2.792589 0.000000 8 H 2.565938 1.074060 0.000000 9 C 2.141834 3.927139 4.218126 0.000000 10 H 2.931354 4.625489 4.939262 1.073490 0.000000 11 C 4.096239 1.314326 2.064927 5.014376 5.624883 12 H 4.678410 2.080118 3.027731 5.170990 5.710593 13 H 4.796377 2.084653 2.398593 5.957260 6.560559 14 C 2.810476 4.601768 4.903409 1.314826 2.059384 15 H 3.821623 5.627958 5.966590 2.082196 2.386040 16 H 2.786466 4.394899 4.641983 2.084565 3.026201 11 12 13 14 15 11 C 0.000000 12 H 1.072910 0.000000 13 H 1.072974 1.837052 0.000000 14 C 5.678123 5.779360 6.644910 0.000000 15 H 6.654488 6.666293 7.648086 1.072532 0.000000 16 H 5.474585 5.635695 6.396685 1.072605 1.834770 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 -0.464568 -0.321623 -0.084321 2 1 0 -0.505835 -0.620567 -1.122816 3 1 0 -0.181606 -1.183629 0.506212 4 6 0 0.610581 0.788262 0.084755 5 1 0 0.303916 1.642999 -0.505152 6 1 0 0.655716 1.097697 1.122190 7 6 0 -1.851530 0.143421 0.346543 8 1 0 -1.897968 0.849345 1.154701 9 6 0 2.006683 0.342589 -0.358403 10 1 0 2.453934 0.867160 -1.181308 11 6 0 -2.967378 -0.274034 -0.208496 12 1 0 -2.950012 -0.972182 -1.023003 13 1 0 -3.924015 0.071071 0.133588 14 6 0 2.683729 -0.625569 0.218699 15 1 0 3.656442 -0.907826 -0.134126 16 1 0 2.284325 -1.162343 1.057049 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0974492 1.4259252 1.3715154 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.2440398357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.687102003 A.U. after 11 cycles Convg = 0.5133D-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 0.002683325 -0.002796973 0.006206193 2 1 -0.001518253 0.000816544 -0.002617277 3 1 -0.001812739 -0.000003875 -0.001078610 4 6 0.000742544 -0.000236756 -0.006419725 5 1 -0.000142481 -0.001520484 0.001324747 6 1 0.000357192 0.000716479 0.002097568 7 6 -0.002231370 -0.003236355 -0.005301699 8 1 -0.002470404 -0.001457735 0.000934396 9 6 0.002025955 0.003330079 0.005429319 10 1 0.003157367 0.000755044 0.000078913 11 6 0.000419804 -0.001570360 0.000479129 12 1 0.002052313 0.002506174 0.000543627 13 1 0.000668288 0.001893841 -0.000926721 14 6 0.001377626 -0.000427194 -0.000100999 15 1 -0.002435594 0.000476842 0.000370549 16 1 -0.002873574 0.000754729 -0.001019409 ------------------------------------------------------------------- Cartesian Forces: Max 0.006419725 RMS 0.002342738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006197909 RMS 0.001934971 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= -7.99D-03 DEPred=-8.29D-03 R= 9.64D-01 SS= 1.41D+00 RLast= 2.97D-01 DXNew= 5.0454D-01 8.8968D-01 Trust test= 9.64D-01 RLast= 2.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00239 0.01241 0.01247 Eigenvalues --- 0.02679 0.02681 0.02681 0.02695 0.03938 Eigenvalues --- 0.04013 0.05293 0.05339 0.09177 0.09249 Eigenvalues --- 0.12719 0.12858 0.14557 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20979 0.22000 Eigenvalues --- 0.22001 0.23579 0.27864 0.28519 0.29198 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37366 Eigenvalues --- 0.53930 0.60147 RFO step: Lambda=-2.28068034D-03 EMin= 2.35483835D-03 Quartic linear search produced a step of 0.03796. Iteration 1 RMS(Cart)= 0.10642770 RMS(Int)= 0.00571984 Iteration 2 RMS(Cart)= 0.00747039 RMS(Int)= 0.00006101 Iteration 3 RMS(Cart)= 0.00002367 RMS(Int)= 0.00005746 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04365 0.00147 0.00082 0.00478 0.00560 2.04925 R2 2.04567 0.00174 0.00090 0.00558 0.00648 2.05215 R3 2.93752 -0.00404 0.00104 -0.01347 -0.01243 2.92509 R4 2.88180 -0.00488 -0.00108 -0.01836 -0.01944 2.86236 R5 2.04633 0.00055 0.00092 0.00236 0.00328 2.04961 R6 2.04759 0.00121 0.00097 0.00420 0.00517 2.05277 R7 2.89327 -0.00620 -0.00064 -0.02268 -0.02332 2.86994 R8 2.02968 0.00196 0.00029 0.00562 0.00592 2.03559 R9 2.48372 0.00411 -0.00293 0.00507 0.00213 2.48585 R10 2.02860 0.00130 0.00025 0.00377 0.00402 2.03263 R11 2.48466 0.00407 -0.00290 0.00501 0.00211 2.48677 R12 2.02751 0.00131 0.00021 0.00377 0.00398 2.03148 R13 2.02763 0.00004 0.00021 0.00030 0.00052 2.02814 R14 2.02679 0.00042 0.00018 0.00132 0.00150 2.02829 R15 2.02693 0.00157 0.00019 0.00446 0.00465 2.03158 A1 1.88989 -0.00114 -0.00079 -0.01306 -0.01394 1.87595 A2 1.90520 0.00006 -0.00021 -0.00174 -0.00195 1.90325 A3 1.89748 0.00226 -0.00050 0.02083 0.02032 1.91780 A4 1.90543 0.00053 -0.00020 -0.00338 -0.00359 1.90184 A5 1.90333 0.00120 -0.00028 0.00648 0.00616 1.90948 A6 1.96123 -0.00286 0.00192 -0.00935 -0.00742 1.95381 A7 1.88436 0.00194 -0.00100 0.01101 0.01005 1.89441 A8 1.91437 -0.00009 0.00014 -0.00707 -0.00691 1.90746 A9 1.97291 -0.00400 0.00236 -0.01532 -0.01295 1.95996 A10 1.88385 -0.00121 -0.00102 -0.00996 -0.01100 1.87285 A11 1.90744 0.00096 -0.00012 0.00673 0.00663 1.91407 A12 1.89893 0.00247 -0.00044 0.01457 0.01404 1.91297 A13 2.04019 -0.00311 -0.00206 -0.01931 -0.02139 2.01879 A14 2.16033 0.00249 0.00250 0.01366 0.01613 2.17647 A15 2.08266 0.00062 -0.00045 0.00559 0.00511 2.08777 A16 2.04828 -0.00335 -0.00181 -0.02134 -0.02324 2.02504 A17 2.16138 0.00158 0.00250 0.00950 0.01190 2.17328 A18 2.07344 0.00177 -0.00060 0.01209 0.01140 2.08484 A19 2.11009 0.00259 0.00060 0.01685 0.01744 2.12753 A20 2.11782 0.00092 0.00089 0.00660 0.00748 2.12530 A21 2.05528 -0.00351 -0.00148 -0.02343 -0.02492 2.03036 A22 2.11344 0.00143 0.00072 0.00966 0.01037 2.12381 A23 2.11742 0.00203 0.00087 0.01359 0.01445 2.13187 A24 2.05232 -0.00346 -0.00160 -0.02323 -0.02484 2.02748 D1 1.08823 0.00081 0.00156 0.01313 0.01467 1.10290 D2 3.13686 0.00041 -0.00018 0.00361 0.00339 3.14025 D3 -1.02387 0.00079 0.00089 0.00677 0.00768 -1.01619 D4 -3.13212 -0.00023 0.00036 -0.00562 -0.00526 -3.13739 D5 -1.08350 -0.00062 -0.00138 -0.01513 -0.01654 -1.10004 D6 1.03896 -0.00024 -0.00031 -0.01198 -0.01225 1.02671 D7 -1.01818 -0.00023 0.00110 -0.00588 -0.00478 -1.02296 D8 1.03045 -0.00062 -0.00064 -0.01540 -0.01606 1.01439 D9 -3.13028 -0.00024 0.00043 -0.01224 -0.01177 3.14114 D10 -2.68304 -0.00064 -0.00247 -0.18294 -0.18534 -2.86838 D11 0.46362 -0.00044 -0.00228 -0.16865 -0.17094 0.29268 D12 1.54296 -0.00123 -0.00106 -0.18281 -0.18385 1.35911 D13 -1.59356 -0.00103 -0.00086 -0.16852 -0.16945 -1.76301 D14 -0.57219 -0.00086 -0.00184 -0.17691 -0.17871 -0.75090 D15 2.57447 -0.00066 -0.00165 -0.16262 -0.16431 2.41017 D16 2.04586 -0.00012 -0.00330 -0.10265 -0.10583 1.94003 D17 -1.11015 0.00021 -0.00093 -0.08176 -0.08275 -1.19290 D18 -0.05311 -0.00064 -0.00348 -0.11129 -0.11466 -0.16776 D19 3.07407 -0.00031 -0.00110 -0.09040 -0.09158 2.98249 D20 -2.10619 -0.00113 -0.00191 -0.11150 -0.11336 -2.21955 D21 1.02098 -0.00081 0.00047 -0.09060 -0.09028 0.93070 D22 -0.01468 -0.00027 -0.00056 -0.01321 -0.01383 -0.02850 D23 3.12925 -0.00039 -0.00047 -0.01754 -0.01807 3.11118 D24 3.13210 -0.00005 -0.00036 0.00148 0.00118 3.13328 D25 -0.00716 -0.00018 -0.00027 -0.00286 -0.00307 -0.01023 D26 3.13182 0.00032 -0.00183 0.00573 0.00377 3.13558 D27 -0.00820 0.00005 -0.00177 -0.00395 -0.00586 -0.01406 D28 -0.02439 0.00061 0.00053 0.02665 0.02732 0.00292 D29 3.11877 0.00033 0.00059 0.01697 0.01769 3.13647 Item Value Threshold Converged? Maximum Force 0.006198 0.000450 NO RMS Force 0.001935 0.000300 NO Maximum Displacement 0.401938 0.001800 NO RMS Displacement 0.107122 0.001200 NO Predicted change in Energy=-1.453621D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230378 0.820509 -0.394022 2 1 0 0.338133 1.176221 -1.246209 3 1 0 -1.236337 1.219712 -0.483315 4 6 0 -0.296547 -0.725269 -0.440547 5 1 0 0.710637 -1.116579 -0.346584 6 1 0 -0.864252 -1.085975 0.412448 7 6 0 0.397874 1.321810 0.889842 8 1 0 0.079899 0.823659 1.790439 9 6 0 -0.925898 -1.236692 -1.724619 10 1 0 -0.265571 -1.747036 -2.403202 11 6 0 1.262528 2.310372 0.964286 12 1 0 1.610463 2.827881 0.088625 13 1 0 1.658089 2.645573 1.903984 14 6 0 -2.193059 -1.085473 -2.045782 15 1 0 -2.589206 -1.461409 -2.969778 16 1 0 -2.891700 -0.586893 -1.398413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084417 0.000000 3 H 1.085951 1.750101 0.000000 4 C 1.547893 2.160457 2.160552 0.000000 5 H 2.154082 2.490987 3.044283 1.084607 0.000000 6 H 2.164918 3.051951 2.501406 1.086277 1.748525 7 C 1.514698 2.141840 2.136967 2.538245 2.751783 8 H 2.206389 3.067934 2.656933 2.741931 2.954525 9 C 2.546824 2.765647 2.769681 1.518709 2.142815 10 H 3.260419 3.201331 3.664689 2.212913 2.362231 11 C 2.508677 2.650866 3.086974 3.690445 3.710385 12 H 2.766078 2.475598 3.319275 4.067135 4.069135 13 H 3.489699 3.718198 4.013723 4.547527 4.485143 14 C 3.195809 3.487336 2.944572 2.510634 3.364475 15 H 4.172019 4.300826 3.898868 3.492162 4.229542 16 H 3.173676 3.682874 2.615618 2.769742 3.789953 6 7 8 9 10 6 H 0.000000 7 C 2.760126 0.000000 8 H 2.537121 1.077190 0.000000 9 C 2.143262 3.890207 4.196702 0.000000 10 H 2.953524 4.549957 4.930968 1.075620 0.000000 11 C 4.045107 1.315456 2.071583 4.959948 5.489774 12 H 4.641912 2.092981 3.042319 5.122669 5.537018 13 H 4.744611 2.090209 2.413078 5.908953 6.445722 14 C 2.794392 4.596285 4.850538 1.315944 2.068967 15 H 3.815216 5.618329 5.916530 2.089860 2.408708 16 H 2.763846 4.438531 4.581358 2.095955 3.041725 11 12 13 14 15 11 C 0.000000 12 H 1.075014 0.000000 13 H 1.073248 1.825112 0.000000 14 C 5.703802 5.859762 6.659782 0.000000 15 H 6.673758 6.737141 7.659006 1.073326 0.000000 16 H 5.588748 5.843067 6.485001 1.075067 1.823587 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 -0.460851 -0.355561 -0.105238 2 1 0 -0.503397 -0.572736 -1.166834 3 1 0 -0.139802 -1.261361 0.400473 4 6 0 0.587076 0.756669 0.141267 5 1 0 0.257708 1.658726 -0.362898 6 1 0 0.631933 0.978330 1.203741 7 6 0 -1.834681 0.040171 0.395058 8 1 0 -1.859414 0.523796 1.357261 9 6 0 1.968062 0.367870 -0.356923 10 1 0 2.332473 0.912014 -1.210192 11 6 0 -2.959691 -0.185761 -0.248160 12 1 0 -2.977061 -0.658782 -1.213358 13 1 0 -3.911408 0.090981 0.163554 14 6 0 2.714945 -0.575337 0.176216 15 1 0 3.684107 -0.816651 -0.216876 16 1 0 2.395699 -1.142617 1.031811 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4392072 1.4250834 1.3872976 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.6990935287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.688831443 A.U. after 13 cycles Convg = 0.2911D-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 0.002458181 0.000977285 0.000605733 2 1 -0.000769718 0.000921825 0.000077224 3 1 -0.000157243 -0.000973468 0.000220059 4 6 -0.000412991 -0.001723166 0.000548303 5 1 -0.000843224 -0.000081514 0.000317551 6 1 0.000160608 0.000736714 -0.000072255 7 6 -0.001973160 -0.000398487 -0.001631200 8 1 -0.000767175 0.000665422 0.000012235 9 6 0.001738033 0.000317196 0.000013348 10 1 -0.000334291 0.000504432 -0.000607190 11 6 0.001431518 -0.000059992 -0.000014976 12 1 -0.000215194 -0.000012724 0.000261078 13 1 0.000438313 -0.000130180 0.000026073 14 6 -0.000711507 -0.000950032 0.000209920 15 1 -0.000048074 0.000434301 -0.000188838 16 1 0.000005924 -0.000227613 0.000222935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002458181 RMS 0.000796159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001570666 RMS 0.000477081 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= -1.73D-03 DEPred=-1.45D-03 R= 1.19D+00 SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 1.19D+00 RLast= 5.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00119 0.00237 0.00245 0.01261 0.01299 Eigenvalues --- 0.02681 0.02681 0.02688 0.02799 0.03984 Eigenvalues --- 0.04019 0.05331 0.05369 0.09115 0.09144 Eigenvalues --- 0.12683 0.12887 0.15613 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16885 0.21175 0.21965 Eigenvalues --- 0.22212 0.23483 0.27495 0.28531 0.31455 Eigenvalues --- 0.37088 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37302 0.37555 Eigenvalues --- 0.53934 0.60520 RFO step: Lambda=-1.53054373D-03 EMin= 1.18948956D-03 Quartic linear search produced a step of 0.75528. Iteration 1 RMS(Cart)= 0.15592809 RMS(Int)= 0.03383649 Iteration 2 RMS(Cart)= 0.06159309 RMS(Int)= 0.00164839 Iteration 3 RMS(Cart)= 0.00239450 RMS(Int)= 0.00005177 Iteration 4 RMS(Cart)= 0.00000305 RMS(Int)= 0.00005173 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04925 -0.00016 0.00423 -0.00185 0.00238 2.05163 R2 2.05215 -0.00023 0.00490 -0.00229 0.00261 2.05475 R3 2.92509 0.00099 -0.00939 0.00719 -0.00220 2.92290 R4 2.86236 -0.00157 -0.01468 -0.00380 -0.01848 2.84389 R5 2.04961 -0.00073 0.00248 -0.00356 -0.00108 2.04853 R6 2.05277 -0.00039 0.00391 -0.00264 0.00127 2.05404 R7 2.86994 0.00000 -0.01761 0.00468 -0.01293 2.85701 R8 2.03559 -0.00007 0.00447 -0.00147 0.00300 2.03859 R9 2.48585 0.00095 0.00161 0.00258 0.00419 2.49004 R10 2.03263 -0.00006 0.00304 -0.00106 0.00198 2.03461 R11 2.48677 0.00058 0.00160 0.00160 0.00320 2.48997 R12 2.03148 -0.00029 0.00300 -0.00191 0.00110 2.03258 R13 2.02814 0.00014 0.00039 0.00041 0.00080 2.02895 R14 2.02829 0.00003 0.00113 -0.00022 0.00092 2.02921 R15 2.03158 0.00002 0.00351 -0.00084 0.00267 2.03425 A1 1.87595 -0.00012 -0.01053 0.00060 -0.00999 1.86595 A2 1.90325 0.00043 -0.00147 0.00723 0.00574 1.90899 A3 1.91780 -0.00005 0.01535 -0.00178 0.01354 1.93134 A4 1.90184 -0.00039 -0.00271 -0.00608 -0.00879 1.89305 A5 1.90948 0.00025 0.00465 -0.00083 0.00376 1.91325 A6 1.95381 -0.00012 -0.00561 0.00082 -0.00480 1.94901 A7 1.89441 0.00003 0.00759 -0.00509 0.00254 1.89694 A8 1.90746 0.00011 -0.00522 0.00274 -0.00240 1.90506 A9 1.95996 -0.00073 -0.00978 -0.00252 -0.01226 1.94770 A10 1.87285 -0.00015 -0.00831 0.00145 -0.00691 1.86594 A11 1.91407 0.00025 0.00501 -0.00100 0.00401 1.91808 A12 1.91297 0.00051 0.01061 0.00451 0.01506 1.92804 A13 2.01879 -0.00032 -0.01616 0.00260 -0.01367 2.00513 A14 2.17647 0.00051 0.01218 -0.00020 0.01188 2.18834 A15 2.08777 -0.00019 0.00386 -0.00181 0.00194 2.08971 A16 2.02504 0.00092 -0.01756 0.01223 -0.00540 2.01964 A17 2.17328 -0.00069 0.00899 -0.00720 0.00172 2.17499 A18 2.08484 -0.00023 0.00861 -0.00497 0.00356 2.08840 A19 2.12753 -0.00007 0.01317 -0.00417 0.00899 2.13652 A20 2.12530 0.00017 0.00565 -0.00013 0.00551 2.13081 A21 2.03036 -0.00011 -0.01882 0.00432 -0.01452 2.01585 A22 2.12381 0.00028 0.00783 0.00030 0.00813 2.13193 A23 2.13187 -0.00026 0.01091 -0.00531 0.00559 2.13746 A24 2.02748 -0.00002 -0.01876 0.00507 -0.01370 2.01377 D1 1.10290 0.00008 0.01108 0.00053 0.01160 1.11450 D2 3.14025 -0.00003 0.00256 0.00092 0.00345 -3.13949 D3 -1.01619 0.00021 0.00580 0.00689 0.01271 -1.00348 D4 -3.13739 -0.00004 -0.00398 0.00189 -0.00209 -3.13948 D5 -1.10004 -0.00015 -0.01249 0.00228 -0.01024 -1.11028 D6 1.02671 0.00009 -0.00925 0.00825 -0.00098 1.02573 D7 -1.02296 -0.00007 -0.00361 -0.00274 -0.00633 -1.02929 D8 1.01439 -0.00017 -0.01213 -0.00235 -0.01448 0.99991 D9 3.14114 0.00006 -0.00889 0.00362 -0.00522 3.13591 D10 -2.86838 -0.00070 -0.13999 -0.14610 -0.28608 3.12873 D11 0.29268 -0.00101 -0.12911 -0.18129 -0.31038 -0.01770 D12 1.35911 -0.00068 -0.13886 -0.14529 -0.28420 1.07492 D13 -1.76301 -0.00098 -0.12798 -0.18049 -0.30850 -2.07151 D14 -0.75090 -0.00028 -0.13497 -0.13761 -0.27258 -1.02347 D15 2.41017 -0.00059 -0.12410 -0.17281 -0.29688 2.11329 D16 1.94003 -0.00070 -0.07993 -0.16740 -0.24722 1.69281 D17 -1.19290 -0.00070 -0.06250 -0.17430 -0.23684 -1.42974 D18 -0.16776 -0.00043 -0.08660 -0.15861 -0.24509 -0.41285 D19 2.98249 -0.00043 -0.06917 -0.16550 -0.23471 2.74778 D20 -2.21955 -0.00070 -0.08562 -0.16244 -0.24806 -2.46761 D21 0.93070 -0.00069 -0.06819 -0.16934 -0.23768 0.69302 D22 -0.02850 0.00031 -0.01044 0.02752 0.01709 -0.01142 D23 3.11118 0.00052 -0.01365 0.03876 0.02512 3.13630 D24 3.13328 -0.00001 0.00089 -0.00902 -0.00815 3.12513 D25 -0.01023 0.00020 -0.00232 0.00222 -0.00011 -0.01034 D26 3.13558 -0.00039 0.00285 -0.01952 -0.01678 3.11880 D27 -0.01406 -0.00025 -0.00442 -0.01043 -0.01496 -0.02902 D28 0.00292 -0.00039 0.02063 -0.02672 -0.00598 -0.00305 D29 3.13647 -0.00025 0.01336 -0.01762 -0.00415 3.13231 Item Value Threshold Converged? Maximum Force 0.001571 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.765716 0.001800 NO RMS Displacement 0.210666 0.001200 NO Predicted change in Energy=-1.691092D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276197 0.904279 -0.413170 2 1 0 0.287469 1.279295 -1.261898 3 1 0 -1.293195 1.273628 -0.520792 4 6 0 -0.308704 -0.641361 -0.461267 5 1 0 0.703543 -1.013612 -0.352095 6 1 0 -0.875523 -1.012737 0.388588 7 6 0 0.310348 1.407862 0.878012 8 1 0 -0.206969 1.085176 1.767964 9 6 0 -0.905482 -1.145355 -1.755710 10 1 0 -0.198898 -1.418328 -2.520847 11 6 0 1.372887 2.179968 0.983480 12 1 0 1.929793 2.514601 0.126287 13 1 0 1.743874 2.512852 1.934442 14 6 0 -2.197254 -1.244564 -1.995820 15 1 0 -2.578397 -1.589199 -2.938703 16 1 0 -2.942620 -0.992092 -1.261317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085678 0.000000 3 H 1.087329 1.745786 0.000000 4 C 1.546730 2.164568 2.154054 0.000000 5 H 2.154514 2.501656 3.040870 1.084036 0.000000 6 H 2.162628 3.054516 2.495773 1.086949 1.744151 7 C 1.504919 2.143891 2.132140 2.525116 2.744322 8 H 2.189717 3.076071 2.540434 2.821480 3.119070 9 C 2.529706 2.746982 2.743505 1.511865 2.139264 10 H 3.137321 3.016401 3.527652 2.203998 2.383627 11 C 2.509480 2.651616 3.192535 3.588167 3.525725 12 H 2.783979 2.479972 3.513741 3.913589 3.765744 13 H 3.489910 3.722816 4.097271 4.461116 4.329721 14 C 3.288277 3.616954 3.055212 2.507055 3.342124 15 H 4.230352 4.387838 3.961542 3.491073 4.218172 16 H 3.380147 3.948757 2.898701 2.774997 3.757879 6 7 8 9 10 6 H 0.000000 7 C 2.739548 0.000000 8 H 2.598246 1.078775 0.000000 9 C 2.148604 3.864408 4.228411 0.000000 10 H 3.014488 4.449598 4.966034 1.076667 0.000000 11 C 3.950014 1.317672 2.076037 4.873592 5.262941 12 H 4.514500 2.100610 3.050264 4.997596 5.196784 13 H 4.656252 2.095720 2.423172 5.832562 6.251250 14 C 2.736077 4.645680 4.853348 1.317637 2.073469 15 H 3.781925 5.647525 5.910048 2.096453 2.421945 16 H 2.644901 4.573654 4.579888 2.101867 3.048952 11 12 13 14 15 11 C 0.000000 12 H 1.075595 0.000000 13 H 1.073672 1.817689 0.000000 14 C 5.774907 5.972199 6.715476 0.000000 15 H 6.723302 6.823424 7.697817 1.073812 0.000000 16 H 5.807296 6.161392 6.667888 1.076480 1.817366 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 -0.474330 -0.206071 -0.411405 2 1 0 -0.536182 0.469353 -1.259150 3 1 0 -0.104982 -1.156030 -0.790146 4 6 0 0.548062 0.344857 0.610146 5 1 0 0.182216 1.291243 0.991780 6 1 0 0.608660 -0.334992 1.456072 7 6 0 -1.830471 -0.402919 0.210620 8 1 0 -1.849597 -1.074422 1.054702 9 6 0 1.911753 0.534500 -0.014448 10 1 0 2.136773 1.532114 -0.351115 11 6 0 -2.945207 0.173243 -0.191451 12 1 0 -2.973147 0.860916 -1.018028 13 1 0 -3.887407 -0.009497 0.289834 14 6 0 2.798559 -0.425591 -0.181685 15 1 0 3.749082 -0.250365 -0.649525 16 1 0 2.624396 -1.436436 0.144915 --------------------------------------------------------------------- Rotational constants (GHZ): 14.1735330 1.4117429 1.3937656 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.8412624918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.690620472 A.U. after 13 cycles Convg = 0.6146D-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 -0.000225303 0.003391974 -0.004079654 2 1 0.000567383 0.000052262 0.001263094 3 1 0.000516538 -0.001150291 0.000559615 4 6 -0.000369874 -0.003124888 0.003471471 5 1 0.000092314 0.000255553 -0.000122347 6 1 -0.000819730 0.000769968 -0.001535727 7 6 0.001565689 0.001700895 0.002373190 8 1 0.000781207 0.001351330 -0.000320590 9 6 -0.001508119 -0.001409017 -0.001548715 10 1 -0.001126119 0.001105850 -0.000615056 11 6 0.000534064 -0.001037636 -0.000167207 12 1 -0.001868842 -0.000437595 -0.000547103 13 1 -0.000746306 -0.000842930 0.000536516 14 6 -0.000484715 -0.000809328 0.000448283 15 1 0.001253629 0.000188833 -0.000354131 16 1 0.001838185 -0.000004981 0.000638361 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079654 RMS 0.001401411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003050721 RMS 0.001009872 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.79D-03 DEPred=-1.69D-03 R= 1.06D+00 SS= 1.41D+00 RLast= 9.34D-01 DXNew= 1.4270D+00 2.8008D+00 Trust test= 1.06D+00 RLast= 9.34D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00237 0.00344 0.01262 0.01327 Eigenvalues --- 0.02680 0.02686 0.02708 0.02780 0.04049 Eigenvalues --- 0.04067 0.05349 0.05541 0.09001 0.09099 Eigenvalues --- 0.12649 0.12875 0.15947 0.16000 0.16000 Eigenvalues --- 0.16004 0.16172 0.17391 0.21679 0.21952 Eigenvalues --- 0.22129 0.23429 0.27667 0.28832 0.31838 Eigenvalues --- 0.37131 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37321 0.37638 Eigenvalues --- 0.53954 0.64312 RFO step: Lambda=-1.20445999D-03 EMin= 6.47278310D-04 Quartic linear search produced a step of 0.59298. Iteration 1 RMS(Cart)= 0.14917164 RMS(Int)= 0.04533440 Iteration 2 RMS(Cart)= 0.07351472 RMS(Int)= 0.00270781 Iteration 3 RMS(Cart)= 0.00365758 RMS(Int)= 0.00004301 Iteration 4 RMS(Cart)= 0.00000663 RMS(Int)= 0.00004261 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05163 -0.00067 0.00141 -0.00134 0.00007 2.05170 R2 2.05475 -0.00093 0.00154 -0.00194 -0.00039 2.05436 R3 2.92290 0.00304 -0.00130 0.00624 0.00494 2.92783 R4 2.84389 0.00196 -0.01096 0.00425 -0.00671 2.83718 R5 2.04853 -0.00001 -0.00064 0.00020 -0.00044 2.04809 R6 2.05404 -0.00104 0.00075 -0.00280 -0.00204 2.05199 R7 2.85701 0.00155 -0.00767 -0.00090 -0.00857 2.84844 R8 2.03859 -0.00104 0.00178 -0.00170 0.00008 2.03867 R9 2.49004 -0.00305 0.00248 -0.00214 0.00035 2.49039 R10 2.03461 -0.00058 0.00117 -0.00080 0.00037 2.03498 R11 2.48997 -0.00264 0.00190 -0.00110 0.00080 2.49077 R12 2.03258 -0.00067 0.00065 -0.00090 -0.00025 2.03233 R13 2.02895 -0.00004 0.00047 -0.00037 0.00010 2.02905 R14 2.02921 -0.00019 0.00054 -0.00039 0.00015 2.02937 R15 2.03425 -0.00084 0.00158 -0.00138 0.00020 2.03445 A1 1.86595 0.00056 -0.00593 0.00737 0.00141 1.86736 A2 1.90899 0.00034 0.00340 0.00014 0.00355 1.91254 A3 1.93134 -0.00090 0.00803 -0.00412 0.00389 1.93523 A4 1.89305 -0.00063 -0.00521 -0.00365 -0.00884 1.88421 A5 1.91325 0.00031 0.00223 0.00684 0.00898 1.92223 A6 1.94901 0.00034 -0.00284 -0.00599 -0.00885 1.94016 A7 1.89694 -0.00084 0.00150 -0.00270 -0.00118 1.89577 A8 1.90506 0.00050 -0.00142 0.00246 0.00108 1.90614 A9 1.94770 0.00025 -0.00727 -0.00848 -0.01575 1.93195 A10 1.86594 0.00057 -0.00410 0.00882 0.00467 1.87061 A11 1.91808 0.00030 0.00238 0.00407 0.00638 1.92446 A12 1.92804 -0.00078 0.00893 -0.00344 0.00545 1.93348 A13 2.00513 0.00169 -0.00810 0.00730 -0.00087 2.00426 A14 2.18834 -0.00132 0.00704 -0.00583 0.00115 2.18949 A15 2.08971 -0.00037 0.00115 -0.00146 -0.00038 2.08932 A16 2.01964 0.00155 -0.00320 0.00366 0.00033 2.01997 A17 2.17499 -0.00118 0.00102 -0.00536 -0.00448 2.17051 A18 2.08840 -0.00038 0.00211 0.00132 0.00330 2.09170 A19 2.13652 -0.00150 0.00533 -0.00596 -0.00068 2.13584 A20 2.13081 -0.00048 0.00327 -0.00251 0.00071 2.13152 A21 2.01585 0.00199 -0.00861 0.00858 -0.00007 2.01577 A22 2.13193 -0.00054 0.00482 -0.00184 0.00298 2.13491 A23 2.13746 -0.00150 0.00331 -0.00721 -0.00390 2.13357 A24 2.01377 0.00204 -0.00813 0.00903 0.00091 2.01468 D1 1.11450 -0.00055 0.00688 -0.00647 0.00042 1.11492 D2 -3.13949 -0.00006 0.00204 0.00391 0.00594 -3.13355 D3 -1.00348 -0.00053 0.00754 -0.00436 0.00318 -1.00030 D4 -3.13948 -0.00005 -0.00124 0.00036 -0.00089 -3.14037 D5 -1.11028 0.00044 -0.00607 0.01074 0.00462 -1.10566 D6 1.02573 -0.00003 -0.00058 0.00248 0.00186 1.02759 D7 -1.02929 0.00013 -0.00375 0.00270 -0.00101 -1.03031 D8 0.99991 0.00062 -0.00859 0.01308 0.00450 1.00441 D9 3.13591 0.00015 -0.00310 0.00482 0.00174 3.13766 D10 3.12873 -0.00002 -0.16964 -0.00628 -0.17592 2.95280 D11 -0.01770 -0.00013 -0.18405 -0.00337 -0.18737 -0.20507 D12 1.07492 -0.00036 -0.16852 -0.01703 -0.18562 0.88930 D13 -2.07151 -0.00046 -0.18293 -0.01411 -0.19707 -2.26857 D14 -1.02347 0.00001 -0.16163 -0.01316 -0.17479 -1.19827 D15 2.11329 -0.00010 -0.17604 -0.01025 -0.18624 1.92705 D16 1.69281 -0.00118 -0.14660 -0.21382 -0.36039 1.33242 D17 -1.42974 -0.00098 -0.14044 -0.19058 -0.33103 -1.76077 D18 -0.41285 -0.00050 -0.14533 -0.20762 -0.35289 -0.76575 D19 2.74778 -0.00030 -0.13918 -0.18437 -0.32353 2.42425 D20 -2.46761 -0.00092 -0.14709 -0.21886 -0.36598 -2.83359 D21 0.69302 -0.00072 -0.14094 -0.19561 -0.33661 0.35641 D22 -0.01142 0.00071 0.01013 0.02431 0.03448 0.02306 D23 3.13630 0.00030 0.01490 0.00235 0.01728 -3.12961 D24 3.12513 0.00060 -0.00483 0.02738 0.02251 -3.13555 D25 -0.01034 0.00019 -0.00007 0.00542 0.00532 -0.00503 D26 3.11880 -0.00034 -0.00995 -0.01237 -0.02234 3.09646 D27 -0.02902 -0.00030 -0.00887 -0.01584 -0.02473 -0.05375 D28 -0.00305 -0.00015 -0.00354 0.01171 0.00819 0.00514 D29 3.13231 -0.00011 -0.00246 0.00824 0.00580 3.13812 Item Value Threshold Converged? Maximum Force 0.003051 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.918298 0.001800 NO RMS Displacement 0.211441 0.001200 NO Predicted change in Energy=-1.446953D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283596 0.992496 -0.446051 2 1 0 0.315257 1.341289 -1.281811 3 1 0 -1.288835 1.379834 -0.591977 4 6 0 -0.359484 -0.554776 -0.471637 5 1 0 0.638039 -0.952612 -0.325690 6 1 0 -0.966167 -0.896627 0.361538 7 6 0 0.276502 1.486238 0.856494 8 1 0 -0.363612 1.334538 1.711531 9 6 0 -0.928041 -1.038573 -1.781113 10 1 0 -0.256213 -1.008500 -2.622171 11 6 0 1.456167 2.051687 1.015887 12 1 0 2.125949 2.228385 0.193216 13 1 0 1.808679 2.376207 1.976778 14 6 0 -2.174986 -1.430286 -1.951314 15 1 0 -2.556773 -1.730852 -2.908991 16 1 0 -2.878211 -1.478035 -1.137536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085715 0.000000 3 H 1.087120 1.746559 0.000000 4 C 1.549343 2.169497 2.149626 0.000000 5 H 2.155770 2.506060 3.037113 1.083802 0.000000 6 H 2.164922 3.057926 2.489092 1.085867 1.746108 7 C 1.501371 2.143563 2.135339 2.516774 2.734275 8 H 2.185990 3.069366 2.482789 2.887169 3.222519 9 C 2.514547 2.731087 2.718990 1.507331 2.139685 10 H 2.956389 2.764895 3.300323 2.200301 2.465083 11 C 2.507174 2.661909 3.251408 3.507558 3.390424 12 H 2.782443 2.498250 3.605179 3.790170 3.549913 13 H 3.487459 3.730921 4.145583 4.391620 4.213406 14 C 3.422433 3.785653 3.244970 2.500402 3.283890 15 H 4.318569 4.509359 4.080758 3.485962 4.181617 16 H 3.648795 4.262351 3.315292 2.764022 3.646803 6 7 8 9 10 6 H 0.000000 7 C 2.732628 0.000000 8 H 2.676500 1.078817 0.000000 9 C 2.147686 3.844811 4.260141 0.000000 10 H 3.069050 4.313770 4.927710 1.076863 0.000000 11 C 3.871489 1.317857 2.076010 4.801809 5.052965 12 H 4.399456 2.100279 3.049943 4.888542 4.906987 13 H 4.584781 2.096341 2.423691 5.768198 6.072096 14 C 2.663703 4.732831 4.933737 1.318059 2.075967 15 H 3.731262 5.705786 5.962868 2.098601 2.428298 16 H 2.498233 4.766055 4.727680 2.100115 3.049504 11 12 13 14 15 11 C 0.000000 12 H 1.075462 0.000000 13 H 1.073727 1.817582 0.000000 14 C 5.840692 6.040109 6.766748 0.000000 15 H 6.768749 6.872200 7.732777 1.073894 0.000000 16 H 5.990242 6.367893 6.820635 1.076587 1.818046 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 -0.505027 -0.009240 -0.543111 2 1 0 -0.586000 0.975752 -0.992570 3 1 0 -0.123621 -0.678219 -1.310462 4 6 0 0.526790 0.030334 0.611986 5 1 0 0.156182 0.694103 1.384441 6 1 0 0.609062 -0.959101 1.051711 7 6 0 -1.842992 -0.487968 -0.058567 8 1 0 -1.874735 -1.526520 0.231688 9 6 0 1.866911 0.506899 0.112979 10 1 0 1.950465 1.565874 -0.063730 11 6 0 -2.927721 0.253019 0.046546 12 1 0 -2.945795 1.290726 -0.235331 13 1 0 -3.856790 -0.143182 0.410888 14 6 0 2.884460 -0.285701 -0.158418 15 1 0 3.812497 0.085390 -0.551212 16 1 0 2.844217 -1.348883 0.006090 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9558061 1.3997613 1.3827619 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.8305965981 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.691965345 A.U. after 13 cycles Convg = 0.4628D-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 -0.001531501 0.001826394 -0.004707590 2 1 0.001090104 -0.000531808 0.001303005 3 1 0.000966339 -0.000259925 0.000857163 4 6 0.000506938 -0.002178786 0.001561964 5 1 0.000927326 0.000053145 -0.000219503 6 1 -0.000994743 0.000187089 -0.001587184 7 6 0.001819419 0.002979775 0.004394641 8 1 0.001728770 0.000224141 -0.000176688 9 6 -0.004361984 -0.000902380 -0.000646889 10 1 -0.000510719 0.000208193 0.000046153 11 6 -0.000613791 0.000357794 -0.000465799 12 1 -0.001381621 -0.000825854 -0.000703758 13 1 -0.000950114 -0.000805011 0.000472635 14 6 0.000088974 -0.001280039 0.000166134 15 1 0.001379748 0.000168105 -0.000354255 16 1 0.001836855 0.000779167 0.000059969 ------------------------------------------------------------------- Cartesian Forces: Max 0.004707590 RMS 0.001534891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003914551 RMS 0.001172996 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.34D-03 DEPred=-1.45D-03 R= 9.29D-01 SS= 1.41D+00 RLast= 9.62D-01 DXNew= 2.4000D+00 2.8848D+00 Trust test= 9.29D-01 RLast= 9.62D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.00237 0.00356 0.01273 0.01384 Eigenvalues --- 0.02667 0.02682 0.02756 0.02798 0.04090 Eigenvalues --- 0.04179 0.05380 0.05411 0.08859 0.09020 Eigenvalues --- 0.12635 0.12665 0.15602 0.15972 0.16000 Eigenvalues --- 0.16001 0.16011 0.16464 0.21280 0.21915 Eigenvalues --- 0.22457 0.23836 0.27784 0.28835 0.30831 Eigenvalues --- 0.36883 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37372 0.37430 Eigenvalues --- 0.53949 0.60882 RFO step: Lambda=-6.43412457D-04 EMin= 1.13041526D-03 Quartic linear search produced a step of 0.21924. Iteration 1 RMS(Cart)= 0.08785435 RMS(Int)= 0.00339414 Iteration 2 RMS(Cart)= 0.00508973 RMS(Int)= 0.00003760 Iteration 3 RMS(Cart)= 0.00001149 RMS(Int)= 0.00003623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05170 -0.00057 0.00002 -0.00153 -0.00151 2.05019 R2 2.05436 -0.00110 -0.00009 -0.00302 -0.00311 2.05125 R3 2.92783 0.00303 0.00108 0.00764 0.00872 2.93655 R4 2.83718 0.00391 -0.00147 0.01245 0.01098 2.84816 R5 2.04809 0.00080 -0.00010 0.00192 0.00182 2.04991 R6 2.05199 -0.00072 -0.00045 -0.00217 -0.00262 2.04938 R7 2.84844 0.00155 -0.00188 0.00206 0.00018 2.84863 R8 2.03867 -0.00120 0.00002 -0.00265 -0.00263 2.03604 R9 2.49039 -0.00327 0.00008 -0.00239 -0.00231 2.48808 R10 2.03498 -0.00035 0.00008 -0.00046 -0.00038 2.03459 R11 2.49077 -0.00301 0.00017 -0.00200 -0.00182 2.48895 R12 2.03233 -0.00046 -0.00006 -0.00076 -0.00081 2.03151 R13 2.02905 -0.00013 0.00002 -0.00054 -0.00052 2.02853 R14 2.02937 -0.00022 0.00003 -0.00056 -0.00053 2.02884 R15 2.03445 -0.00119 0.00004 -0.00278 -0.00274 2.03172 A1 1.86736 0.00081 0.00031 0.00858 0.00889 1.87625 A2 1.91254 -0.00037 0.00078 -0.00405 -0.00329 1.90925 A3 1.93523 -0.00115 0.00085 -0.00881 -0.00797 1.92726 A4 1.88421 -0.00021 -0.00194 0.00358 0.00165 1.88587 A5 1.92223 -0.00056 0.00197 -0.00069 0.00126 1.92349 A6 1.94016 0.00147 -0.00194 0.00193 -0.00003 1.94013 A7 1.89577 -0.00123 -0.00026 -0.00311 -0.00337 1.89240 A8 1.90614 0.00013 0.00024 0.00168 0.00191 1.90805 A9 1.93195 0.00218 -0.00345 0.00470 0.00124 1.93319 A10 1.87061 0.00085 0.00102 0.00735 0.00838 1.87899 A11 1.92446 -0.00029 0.00140 0.00079 0.00218 1.92664 A12 1.93348 -0.00170 0.00119 -0.01121 -0.01002 1.92346 A13 2.00426 0.00213 -0.00019 0.01073 0.01048 2.01473 A14 2.18949 -0.00186 0.00025 -0.00897 -0.00877 2.18072 A15 2.08932 -0.00027 -0.00008 -0.00198 -0.00212 2.08720 A16 2.01997 -0.00019 0.00007 -0.00295 -0.00302 2.01695 A17 2.17051 0.00093 -0.00098 0.00487 0.00374 2.17425 A18 2.09170 -0.00072 0.00072 -0.00045 0.00013 2.09182 A19 2.13584 -0.00144 -0.00015 -0.00670 -0.00688 2.12896 A20 2.13152 -0.00056 0.00016 -0.00324 -0.00312 2.12840 A21 2.01577 0.00200 -0.00002 0.01010 0.01005 2.02582 A22 2.13491 -0.00083 0.00065 -0.00442 -0.00377 2.13114 A23 2.13357 -0.00120 -0.00085 -0.00596 -0.00681 2.12675 A24 2.01468 0.00203 0.00020 0.01038 0.01058 2.02526 D1 1.11492 -0.00051 0.00009 -0.00894 -0.00884 1.10608 D2 -3.13355 -0.00010 0.00130 -0.00098 0.00033 -3.13322 D3 -1.00030 -0.00072 0.00070 -0.01083 -0.01013 -1.01043 D4 -3.14037 0.00014 -0.00020 0.00108 0.00088 -3.13949 D5 -1.10566 0.00055 0.00101 0.00905 0.01005 -1.09561 D6 1.02759 -0.00008 0.00041 -0.00081 -0.00041 1.02718 D7 -1.03031 0.00021 -0.00022 0.00371 0.00349 -1.02681 D8 1.00441 0.00062 0.00099 0.01168 0.01267 1.01707 D9 3.13766 0.00000 0.00038 0.00182 0.00220 3.13986 D10 2.95280 0.00039 -0.03857 0.05883 0.02028 2.97308 D11 -0.20507 0.00014 -0.04108 0.04234 0.00123 -0.20385 D12 0.88930 0.00045 -0.04069 0.05412 0.01345 0.90275 D13 -2.26857 0.00021 -0.04321 0.03763 -0.00560 -2.27417 D14 -1.19827 0.00014 -0.03832 0.04886 0.01057 -1.18769 D15 1.92705 -0.00010 -0.04083 0.03237 -0.00848 1.91857 D16 1.33242 -0.00050 -0.07901 -0.07607 -0.15510 1.17732 D17 -1.76077 -0.00090 -0.07257 -0.11147 -0.18404 -1.94481 D18 -0.76575 -0.00020 -0.07737 -0.07574 -0.15311 -0.91886 D19 2.42425 -0.00059 -0.07093 -0.11114 -0.18206 2.24219 D20 -2.83359 -0.00001 -0.08024 -0.07833 -0.15857 -2.99216 D21 0.35641 -0.00040 -0.07380 -0.11373 -0.18752 0.16889 D22 0.02306 0.00006 0.00756 0.00241 0.00993 0.03299 D23 -3.12961 0.00046 0.00379 0.02026 0.02401 -3.10559 D24 -3.13555 -0.00017 0.00494 -0.01472 -0.00975 3.13789 D25 -0.00503 0.00022 0.00117 0.00313 0.00433 -0.00069 D26 3.09646 0.00035 -0.00490 0.02871 0.02382 3.12028 D27 -0.05375 0.00040 -0.00542 0.02890 0.02349 -0.03026 D28 0.00514 -0.00008 0.00180 -0.00800 -0.00621 -0.00107 D29 3.13812 -0.00003 0.00127 -0.00780 -0.00654 3.13157 Item Value Threshold Converged? Maximum Force 0.003915 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.385880 0.001800 NO RMS Displacement 0.087548 0.001200 NO Predicted change in Energy=-4.727242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272785 1.032388 -0.454776 2 1 0 0.363718 1.349194 -1.274250 3 1 0 -1.257382 1.457225 -0.623121 4 6 0 -0.406570 -0.515680 -0.474076 5 1 0 0.574260 -0.946747 -0.304165 6 1 0 -1.049814 -0.830457 0.340329 7 6 0 0.284148 1.514020 0.860311 8 1 0 -0.363739 1.386617 1.711696 9 6 0 -0.966372 -0.987310 -1.791849 10 1 0 -0.325292 -0.847869 -2.645530 11 6 0 1.485581 2.025698 1.028448 12 1 0 2.164484 2.166654 0.206917 13 1 0 1.845747 2.324157 1.994629 14 6 0 -2.160653 -1.520020 -1.948863 15 1 0 -2.527351 -1.825221 -2.910650 16 1 0 -2.823305 -1.682233 -1.117898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084915 0.000000 3 H 1.085477 1.750316 0.000000 4 C 1.553958 2.170571 2.153707 0.000000 5 H 2.158041 2.501347 3.039034 1.084765 0.000000 6 H 2.169368 3.058728 2.490946 1.084483 1.751146 7 C 1.507182 2.142394 2.140120 2.525344 2.737799 8 H 2.197123 3.073511 2.500991 2.897959 3.223061 9 C 2.519525 2.737937 2.725135 1.507428 2.142054 10 H 2.887478 2.679968 3.205057 2.198219 2.510172 11 C 2.505688 2.649275 3.251875 3.506624 3.382572 12 H 2.768515 2.470800 3.591855 3.777431 3.533169 13 H 3.486607 3.719212 4.151337 4.385443 4.195229 14 C 3.508722 3.880714 3.381935 2.502100 3.242440 15 H 4.390935 4.594888 4.197626 3.485614 4.145536 16 H 3.783391 4.401263 3.543038 2.759704 3.570231 6 7 8 9 10 6 H 0.000000 7 C 2.747073 0.000000 8 H 2.695694 1.077426 0.000000 9 C 2.139567 3.854141 4.274754 0.000000 10 H 3.072554 4.270932 4.896920 1.076661 0.000000 11 C 3.880639 1.316634 2.072496 4.800455 5.003476 12 H 4.396838 2.094879 3.043802 4.872865 4.839710 13 H 4.590487 2.093225 2.416787 5.762919 6.025466 14 C 2.636259 4.803531 5.007707 1.317095 2.075013 15 H 3.706957 5.768466 6.030191 2.095344 2.423751 16 H 2.448922 4.877050 4.844988 2.094117 3.044649 11 12 13 14 15 11 C 0.000000 12 H 1.075031 0.000000 13 H 1.073454 1.822723 0.000000 14 C 5.893346 6.078303 6.810291 0.000000 15 H 6.815401 6.904173 7.771942 1.073614 0.000000 16 H 6.076352 6.437943 6.894856 1.075139 1.822634 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 -0.531148 0.102079 -0.558936 2 1 0 -0.625973 1.160319 -0.778427 3 1 0 -0.171572 -0.387006 -1.458803 4 6 0 0.531607 -0.100288 0.556584 5 1 0 0.177159 0.384623 1.459879 6 1 0 0.631611 -1.159026 0.769132 7 6 0 -1.863791 -0.472012 -0.151408 8 1 0 -1.900187 -1.545874 -0.071767 9 6 0 1.860964 0.474744 0.138866 10 1 0 1.894714 1.546824 0.045575 11 6 0 -2.933654 0.238086 0.139589 12 1 0 -2.939159 1.311262 0.076699 13 1 0 -3.851036 -0.220642 0.456261 14 6 0 2.934110 -0.240682 -0.128086 15 1 0 3.856888 0.209894 -0.441314 16 1 0 2.939024 -1.311935 -0.036897 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4573382 1.3795560 1.3639086 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.4205855844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692434680 A.U. after 13 cycles Convg = 0.2831D-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 -0.000649045 0.000184859 -0.000711823 2 1 0.000598919 -0.000120966 0.000596486 3 1 0.000171627 0.000270735 0.000298727 4 6 -0.000033500 0.001235075 0.000176972 5 1 0.000307318 -0.000159095 -0.000358928 6 1 -0.000333952 -0.000080495 -0.000122579 7 6 0.000986614 -0.000036966 0.001231014 8 1 0.000245357 0.000088303 -0.000260013 9 6 -0.001508633 -0.002170025 -0.000003323 10 1 -0.000329629 0.000359945 -0.000267661 11 6 0.000121268 -0.000141042 -0.000291158 12 1 -0.000496493 -0.000109618 -0.000166431 13 1 -0.000470679 0.000268607 0.000068744 14 6 0.000551951 -0.000314804 -0.000055374 15 1 0.000515520 0.000244653 -0.000105895 16 1 0.000323357 0.000480836 -0.000028758 ------------------------------------------------------------------- Cartesian Forces: Max 0.002170025 RMS 0.000568763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001922596 RMS 0.000469694 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 Update second derivatives using D2CorX and points 5 6 DE= -4.69D-04 DEPred=-4.73D-04 R= 9.93D-01 SS= 1.41D+00 RLast= 4.23D-01 DXNew= 4.0363D+00 1.2700D+00 Trust test= 9.93D-01 RLast= 4.23D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00166 0.00237 0.00303 0.01263 0.01490 Eigenvalues --- 0.02657 0.02700 0.02765 0.02857 0.04000 Eigenvalues --- 0.04216 0.05250 0.05423 0.08806 0.08971 Eigenvalues --- 0.12615 0.12641 0.14367 0.15979 0.16000 Eigenvalues --- 0.16004 0.16083 0.16459 0.20623 0.22074 Eigenvalues --- 0.22188 0.23342 0.27452 0.28599 0.30080 Eigenvalues --- 0.36812 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37250 0.37274 0.37375 Eigenvalues --- 0.53996 0.57913 RFO step: Lambda=-1.65818176D-04 EMin= 1.65701521D-03 Quartic linear search produced a step of 0.22355. Iteration 1 RMS(Cart)= 0.02873980 RMS(Int)= 0.00030725 Iteration 2 RMS(Cart)= 0.00051281 RMS(Int)= 0.00002588 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00002588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05019 -0.00013 -0.00034 -0.00071 -0.00105 2.04915 R2 2.05125 -0.00010 -0.00069 -0.00051 -0.00121 2.05005 R3 2.93655 0.00046 0.00195 0.00043 0.00238 2.93894 R4 2.84816 0.00067 0.00245 0.00250 0.00495 2.85312 R5 2.04991 0.00028 0.00041 0.00033 0.00074 2.05065 R6 2.04938 0.00013 -0.00058 0.00019 -0.00039 2.04898 R7 2.84863 0.00101 0.00004 0.00442 0.00446 2.85309 R8 2.03604 -0.00036 -0.00059 -0.00107 -0.00166 2.03438 R9 2.48808 -0.00081 -0.00052 0.00011 -0.00040 2.48768 R10 2.03459 0.00006 -0.00009 0.00017 0.00009 2.03468 R11 2.48895 -0.00140 -0.00041 -0.00132 -0.00173 2.48722 R12 2.03151 -0.00020 -0.00018 -0.00064 -0.00083 2.03069 R13 2.02853 -0.00002 -0.00012 -0.00014 -0.00026 2.02827 R14 2.02884 -0.00015 -0.00012 -0.00054 -0.00065 2.02818 R15 2.03172 -0.00029 -0.00061 -0.00081 -0.00142 2.03030 A1 1.87625 0.00029 0.00199 0.00418 0.00616 1.88241 A2 1.90925 -0.00003 -0.00073 -0.00035 -0.00111 1.90814 A3 1.92726 -0.00059 -0.00178 -0.00730 -0.00909 1.91816 A4 1.88587 0.00009 0.00037 0.00447 0.00484 1.89070 A5 1.92349 -0.00031 0.00028 -0.00191 -0.00163 1.92187 A6 1.94013 0.00056 -0.00001 0.00126 0.00124 1.94138 A7 1.89240 -0.00056 -0.00075 -0.00229 -0.00302 1.88937 A8 1.90805 -0.00033 0.00043 0.00055 0.00098 1.90903 A9 1.93319 0.00192 0.00028 0.00971 0.00999 1.94318 A10 1.87899 0.00042 0.00187 0.00122 0.00308 1.88207 A11 1.92664 -0.00075 0.00049 -0.00674 -0.00625 1.92039 A12 1.92346 -0.00074 -0.00224 -0.00266 -0.00492 1.91854 A13 2.01473 0.00033 0.00234 0.00228 0.00452 2.01926 A14 2.18072 -0.00055 -0.00196 -0.00342 -0.00549 2.17523 A15 2.08720 0.00023 -0.00047 0.00204 0.00146 2.08866 A16 2.01695 -0.00010 -0.00068 0.00061 -0.00009 2.01686 A17 2.17425 0.00070 0.00084 0.00263 0.00344 2.17769 A18 2.09182 -0.00060 0.00003 -0.00344 -0.00344 2.08838 A19 2.12896 -0.00041 -0.00154 -0.00259 -0.00417 2.12479 A20 2.12840 -0.00016 -0.00070 -0.00134 -0.00208 2.12632 A21 2.02582 0.00057 0.00225 0.00398 0.00618 2.03200 A22 2.13114 -0.00049 -0.00084 -0.00375 -0.00461 2.12653 A23 2.12675 -0.00015 -0.00152 -0.00070 -0.00225 2.12450 A24 2.02526 0.00064 0.00237 0.00454 0.00688 2.03215 D1 1.10608 -0.00030 -0.00198 -0.01173 -0.01371 1.09237 D2 -3.13322 -0.00030 0.00007 -0.01125 -0.01119 3.13878 D3 -1.01043 -0.00020 -0.00227 -0.00794 -0.01020 -1.02063 D4 -3.13949 0.00009 0.00020 -0.00445 -0.00425 3.13944 D5 -1.09561 0.00008 0.00225 -0.00397 -0.00173 -1.09734 D6 1.02718 0.00018 -0.00009 -0.00066 -0.00074 1.02644 D7 -1.02681 0.00010 0.00078 -0.00313 -0.00235 -1.02916 D8 1.01707 0.00010 0.00283 -0.00265 0.00018 1.01725 D9 3.13986 0.00020 0.00049 0.00066 0.00116 3.14102 D10 2.97308 -0.00004 0.00453 0.03579 0.04031 3.01339 D11 -0.20385 0.00026 0.00027 0.06563 0.06590 -0.13795 D12 0.90275 0.00016 0.00301 0.03636 0.03936 0.94211 D13 -2.27417 0.00046 -0.00125 0.06620 0.06495 -2.20922 D14 -1.18769 -0.00011 0.00236 0.03120 0.03357 -1.15412 D15 1.91857 0.00019 -0.00189 0.06104 0.05916 1.97773 D16 1.17732 -0.00027 -0.03467 -0.01457 -0.04925 1.12807 D17 -1.94481 -0.00013 -0.04114 -0.00304 -0.04418 -1.98899 D18 -0.91886 -0.00033 -0.03423 -0.01361 -0.04783 -0.96669 D19 2.24219 -0.00019 -0.04070 -0.00207 -0.04276 2.19943 D20 -2.99216 0.00009 -0.03545 -0.00925 -0.04472 -3.03688 D21 0.16889 0.00023 -0.04192 0.00228 -0.03965 0.12925 D22 0.03299 -0.00006 0.00222 -0.01271 -0.01049 0.02250 D23 -3.10559 -0.00051 0.00537 -0.03237 -0.02700 -3.13260 D24 3.13789 0.00025 -0.00218 0.01828 0.01609 -3.12920 D25 -0.00069 -0.00020 0.00097 -0.00139 -0.00042 -0.00111 D26 3.12028 -0.00010 0.00533 -0.00689 -0.00156 3.11872 D27 -0.03026 0.00020 0.00525 0.00669 0.01195 -0.01831 D28 -0.00107 0.00004 -0.00139 0.00506 0.00366 0.00259 D29 3.13157 0.00034 -0.00146 0.01864 0.01717 -3.13444 Item Value Threshold Converged? Maximum Force 0.001923 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.077493 0.001800 NO RMS Displacement 0.028683 0.001200 NO Predicted change in Energy=-1.020308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255379 1.030535 -0.451381 2 1 0 0.404425 1.331181 -1.257674 3 1 0 -1.225297 1.482794 -0.629135 4 6 0 -0.424933 -0.515244 -0.474232 5 1 0 0.546254 -0.966334 -0.298505 6 1 0 -1.082319 -0.817060 0.333482 7 6 0 0.301923 1.499983 0.870943 8 1 0 -0.339510 1.359603 1.724062 9 6 0 -0.982900 -0.987181 -1.795371 10 1 0 -0.350718 -0.823926 -2.651520 11 6 0 1.490838 2.041840 1.031681 12 1 0 2.153387 2.207662 0.202052 13 1 0 1.845558 2.352751 1.995796 14 6 0 -2.165952 -1.541292 -1.955612 15 1 0 -2.524528 -1.841275 -2.921706 16 1 0 -2.826175 -1.713624 -1.125724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084361 0.000000 3 H 1.084839 1.753295 0.000000 4 C 1.555219 2.170461 2.157947 0.000000 5 H 2.157191 2.493731 3.040713 1.085157 0.000000 6 H 2.171047 3.058942 2.497279 1.084275 1.753266 7 C 1.509804 2.137759 2.140778 2.529616 2.740443 8 H 2.201798 3.073271 2.517406 2.890475 3.207076 9 C 2.531161 2.754740 2.742196 1.509788 2.139943 10 H 2.879016 2.675357 3.189967 2.200312 2.522205 11 C 2.504293 2.631820 3.232373 3.532228 3.422097 12 H 2.759485 2.440879 3.554127 3.810421 3.592726 13 H 3.485809 3.702099 4.132461 4.413792 4.238907 14 C 3.539392 3.917277 3.433580 2.505675 3.229960 15 H 4.415749 4.627337 4.241853 3.486659 4.132361 16 H 3.820227 4.441286 3.609224 2.761615 3.551902 6 7 8 9 10 6 H 0.000000 7 C 2.752032 0.000000 8 H 2.687627 1.076548 0.000000 9 C 2.137953 3.866004 4.278757 0.000000 10 H 3.073357 4.270157 4.890158 1.076707 0.000000 11 C 3.909211 1.316421 2.072441 4.825617 5.016963 12 H 4.431254 2.091923 3.041423 4.902349 4.858389 13 H 4.624225 2.091725 2.415513 5.790360 6.042553 14 C 2.634145 4.830028 5.029024 1.316179 2.072191 15 H 3.704758 5.791116 6.050049 2.091584 2.415254 16 H 2.444206 4.909068 4.873347 2.091365 3.040970 11 12 13 14 15 11 C 0.000000 12 H 1.074594 0.000000 13 H 1.073317 1.825740 0.000000 14 C 5.927467 6.112844 6.846123 0.000000 15 H 6.843320 6.930704 7.801880 1.073269 0.000000 16 H 6.115105 6.475763 6.935732 1.074386 1.825606 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 -0.542923 0.151704 -0.538903 2 1 0 -0.649458 1.225260 -0.648296 3 1 0 -0.203400 -0.247351 -1.488827 4 6 0 0.541045 -0.151299 0.534367 5 1 0 0.201205 0.250272 1.483480 6 1 0 0.646223 -1.224622 0.646468 7 6 0 -1.870709 -0.460918 -0.163156 8 1 0 -1.901429 -1.536954 -0.150562 9 6 0 1.870118 0.459648 0.160510 10 1 0 1.893054 1.535502 0.124308 11 6 0 -2.949801 0.225515 0.148829 12 1 0 -2.959608 1.299990 0.136248 13 1 0 -3.869921 -0.257444 0.417417 14 6 0 2.953505 -0.225255 -0.138667 15 1 0 3.869892 0.258376 -0.418383 16 1 0 2.966026 -1.299401 -0.119732 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7736494 1.3662046 1.3494681 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.0928218175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692513166 A.U. after 11 cycles Convg = 0.3745D-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 0.000395933 -0.001618257 0.000796712 2 1 -0.000011248 0.000105632 -0.000258133 3 1 -0.000218117 0.000292260 -0.000019856 4 6 -0.000168595 0.000802034 -0.000782665 5 1 0.000070751 -0.000184771 0.000123719 6 1 -0.000035528 -0.000100684 0.000307269 7 6 0.000051913 0.000985242 -0.000799325 8 1 -0.000054468 -0.000614867 0.000098584 9 6 -0.000015224 0.000559536 0.000337212 10 1 0.000267514 -0.000146086 -0.000032303 11 6 -0.000782576 0.000406104 -0.000036260 12 1 0.000322082 -0.000255751 0.000167632 13 1 0.000281062 -0.000198268 -0.000007610 14 6 0.000135481 0.000651379 0.000020208 15 1 -0.000057197 -0.000279188 0.000052581 16 1 -0.000181784 -0.000404314 0.000032234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618257 RMS 0.000442742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000894992 RMS 0.000228082 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 5 6 7 DE= -7.85D-05 DEPred=-1.02D-04 R= 7.69D-01 SS= 1.41D+00 RLast= 1.76D-01 DXNew= 4.0363D+00 5.2844D-01 Trust test= 7.69D-01 RLast= 1.76D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00237 0.00247 0.01281 0.01579 Eigenvalues --- 0.02685 0.02715 0.02725 0.03259 0.04166 Eigenvalues --- 0.04206 0.05338 0.05419 0.08831 0.08973 Eigenvalues --- 0.12614 0.12733 0.15204 0.15980 0.16001 Eigenvalues --- 0.16004 0.16125 0.16514 0.21182 0.22054 Eigenvalues --- 0.22241 0.22984 0.27591 0.28942 0.31169 Eigenvalues --- 0.37046 0.37169 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37248 0.37288 0.37413 Eigenvalues --- 0.54052 0.57602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.03265465D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82667 0.17333 Iteration 1 RMS(Cart)= 0.01140591 RMS(Int)= 0.00006955 Iteration 2 RMS(Cart)= 0.00008789 RMS(Int)= 0.00000712 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000712 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04915 0.00021 0.00018 0.00029 0.00047 2.04962 R2 2.05005 0.00032 0.00021 0.00055 0.00076 2.05081 R3 2.93894 -0.00089 -0.00041 -0.00210 -0.00251 2.93642 R4 2.85312 -0.00047 -0.00086 -0.00052 -0.00138 2.85174 R5 2.05065 0.00016 -0.00013 0.00063 0.00050 2.05115 R6 2.04898 0.00028 0.00007 0.00069 0.00076 2.04974 R7 2.85309 -0.00053 -0.00077 -0.00037 -0.00114 2.85195 R8 2.03438 0.00019 0.00029 0.00003 0.00032 2.03470 R9 2.48768 -0.00017 0.00007 -0.00052 -0.00046 2.48722 R10 2.03468 0.00016 -0.00002 0.00047 0.00046 2.03514 R11 2.48722 0.00009 0.00030 -0.00060 -0.00030 2.48691 R12 2.03069 0.00003 0.00014 -0.00016 -0.00001 2.03067 R13 2.02827 0.00003 0.00004 0.00002 0.00007 2.02834 R14 2.02818 0.00005 0.00011 -0.00007 0.00005 2.02823 R15 2.03030 0.00020 0.00025 0.00013 0.00037 2.03067 A1 1.88241 -0.00005 -0.00107 0.00046 -0.00060 1.88181 A2 1.90814 -0.00001 0.00019 0.00075 0.00094 1.90909 A3 1.91816 0.00004 0.00158 -0.00148 0.00010 1.91826 A4 1.89070 0.00002 -0.00084 0.00121 0.00037 1.89107 A5 1.92187 -0.00019 0.00028 -0.00236 -0.00208 1.91979 A6 1.94138 0.00019 -0.00022 0.00144 0.00123 1.94261 A7 1.88937 0.00014 0.00052 -0.00032 0.00020 1.88957 A8 1.90903 0.00004 -0.00017 0.00044 0.00027 1.90930 A9 1.94318 -0.00022 -0.00173 0.00265 0.00092 1.94410 A10 1.88207 -0.00012 -0.00053 -0.00052 -0.00106 1.88102 A11 1.92039 0.00003 0.00108 -0.00224 -0.00115 1.91924 A12 1.91854 0.00015 0.00085 -0.00011 0.00075 1.91929 A13 2.01926 -0.00046 -0.00078 -0.00140 -0.00219 2.01706 A14 2.17523 0.00045 0.00095 0.00047 0.00141 2.17664 A15 2.08866 0.00001 -0.00025 0.00084 0.00057 2.08923 A16 2.01686 -0.00012 0.00002 -0.00070 -0.00069 2.01616 A17 2.17769 0.00002 -0.00060 0.00139 0.00078 2.17847 A18 2.08838 0.00010 0.00060 -0.00052 0.00006 2.08844 A19 2.12479 0.00018 0.00072 -0.00002 0.00068 2.12547 A20 2.12632 0.00010 0.00036 0.00011 0.00045 2.12677 A21 2.03200 -0.00027 -0.00107 0.00004 -0.00105 2.03095 A22 2.12653 0.00004 0.00080 -0.00107 -0.00028 2.12624 A23 2.12450 0.00025 0.00039 0.00092 0.00129 2.12580 A24 2.03215 -0.00029 -0.00119 0.00018 -0.00103 2.03112 D1 1.09237 0.00009 0.00238 -0.00188 0.00050 1.09287 D2 3.13878 0.00004 0.00194 -0.00244 -0.00050 3.13828 D3 -1.02063 0.00010 0.00177 -0.00054 0.00123 -1.01941 D4 3.13944 0.00003 0.00074 -0.00023 0.00051 3.13995 D5 -1.09734 -0.00002 0.00030 -0.00079 -0.00049 -1.09783 D6 1.02644 0.00005 0.00013 0.00111 0.00124 1.02768 D7 -1.02916 -0.00007 0.00041 -0.00146 -0.00106 -1.03022 D8 1.01725 -0.00012 -0.00003 -0.00203 -0.00206 1.01519 D9 3.14102 -0.00006 -0.00020 -0.00013 -0.00033 3.14069 D10 3.01339 0.00011 -0.00699 0.03670 0.02971 3.04310 D11 -0.13795 -0.00019 -0.01142 0.02641 0.01499 -0.12296 D12 0.94211 0.00026 -0.00682 0.03849 0.03166 0.97377 D13 -2.20922 -0.00003 -0.01126 0.02819 0.01694 -2.19228 D14 -1.15412 0.00024 -0.00582 0.03760 0.03177 -1.12235 D15 1.97773 -0.00006 -0.01025 0.02730 0.01705 1.99478 D16 1.12807 0.00008 0.00854 -0.02073 -0.01220 1.11588 D17 -1.98899 -0.00008 0.00766 -0.02851 -0.02085 -2.00984 D18 -0.96669 0.00004 0.00829 -0.02056 -0.01228 -0.97896 D19 2.19943 -0.00013 0.00741 -0.02834 -0.02093 2.17851 D20 -3.03688 0.00008 0.00775 -0.01849 -0.01073 -3.04761 D21 0.12925 -0.00008 0.00687 -0.02626 -0.01939 0.10986 D22 0.02250 -0.00018 0.00182 -0.00374 -0.00191 0.02058 D23 -3.13260 0.00040 0.00468 0.00807 0.01276 -3.11984 D24 -3.12920 -0.00048 -0.00279 -0.01442 -0.01722 3.13677 D25 -0.00111 0.00010 0.00007 -0.00261 -0.00254 -0.00365 D26 3.11872 0.00029 0.00027 0.01033 0.01061 3.12932 D27 -0.01831 -0.00017 -0.00207 0.00046 -0.00161 -0.01992 D28 0.00259 0.00012 -0.00063 0.00226 0.00163 0.00422 D29 -3.13444 -0.00034 -0.00298 -0.00761 -0.01058 3.13816 Item Value Threshold Converged? Maximum Force 0.000895 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.037729 0.001800 NO RMS Displacement 0.011397 0.001200 NO Predicted change in Energy=-2.384194D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249815 1.032224 -0.453178 2 1 0 0.414923 1.326612 -1.258064 3 1 0 -1.215359 1.493337 -0.634423 4 6 0 -0.432934 -0.510699 -0.473821 5 1 0 0.533755 -0.970427 -0.294097 6 1 0 -1.095024 -0.805672 0.333119 7 6 0 0.305676 1.500749 0.869402 8 1 0 -0.329723 1.339638 1.723584 9 6 0 -0.989601 -0.981254 -1.795313 10 1 0 -0.357034 -0.814824 -2.650869 11 6 0 1.490719 2.049790 1.032366 12 1 0 2.153462 2.221856 0.204174 13 1 0 1.848305 2.349022 1.999154 14 6 0 -2.167358 -1.545965 -1.956228 15 1 0 -2.520613 -1.852949 -2.922111 16 1 0 -2.824704 -1.731022 -1.126541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084612 0.000000 3 H 1.085241 1.753437 0.000000 4 C 1.553888 2.170163 2.157345 0.000000 5 H 2.156362 2.493941 3.040617 1.085421 0.000000 6 H 2.170369 3.059156 2.497210 1.084677 1.753130 7 C 1.509074 2.137375 2.138946 2.528975 2.740887 8 H 2.199813 3.073254 2.523523 2.874541 3.186382 9 C 2.530356 2.754554 2.742669 1.509186 2.138780 10 H 2.872791 2.668627 3.182826 2.199498 2.524300 11 C 2.504344 2.631804 3.226559 3.539088 3.434675 12 H 2.760993 2.441746 3.547244 3.823085 3.614194 13 H 3.485685 3.702618 4.129644 4.415616 4.243322 14 C 3.547279 3.925214 3.448308 2.505500 3.223342 15 H 4.424520 4.636381 4.258502 3.486282 4.124860 16 H 3.836535 4.456636 3.637123 2.763294 3.542699 6 7 8 9 10 6 H 0.000000 7 C 2.751207 0.000000 8 H 2.668602 1.076714 0.000000 9 C 2.138262 3.865073 4.266687 0.000000 10 H 3.073906 4.265369 4.876299 1.076948 0.000000 11 C 3.915186 1.316180 2.072705 4.830630 5.018608 12 H 4.442434 2.092090 3.041895 4.912913 4.865726 13 H 4.625036 2.091796 2.416320 5.791583 6.041205 14 C 2.634206 4.835550 5.024403 1.316018 2.072285 15 H 3.704810 5.797480 6.047735 2.091297 2.415026 16 H 2.445132 4.922135 4.876176 2.092131 3.041775 11 12 13 14 15 11 C 0.000000 12 H 1.074587 0.000000 13 H 1.073353 1.825170 0.000000 14 C 5.936554 6.126442 6.851388 0.000000 15 H 6.852740 6.944399 7.807872 1.073294 0.000000 16 H 6.130114 6.494474 6.946492 1.074584 1.825215 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 -0.545830 0.172007 -0.530695 2 1 0 -0.653071 1.249073 -0.600065 3 1 0 -0.212240 -0.191466 -1.497315 4 6 0 0.543168 -0.170985 0.523348 5 1 0 0.208910 0.194591 1.489145 6 1 0 0.648210 -1.248162 0.595310 7 6 0 -1.871397 -0.454419 -0.173253 8 1 0 -1.891669 -1.530943 -0.173121 9 6 0 1.870066 0.453556 0.167071 10 1 0 1.889264 1.530314 0.160858 11 6 0 -2.954811 0.218335 0.152245 12 1 0 -2.970652 1.292698 0.167425 13 1 0 -3.869947 -0.275669 0.417900 14 6 0 2.958314 -0.218957 -0.141711 15 1 0 3.875505 0.275688 -0.398703 16 1 0 2.978626 -1.293348 -0.143469 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9012432 1.3635260 1.3462606 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.0766038940 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692530478 A.U. after 10 cycles Convg = 0.5790D-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 -0.000078781 -0.000421456 0.000294159 2 1 -0.000114369 0.000055706 -0.000161983 3 1 -0.000124862 0.000101171 -0.000156856 4 6 -0.000001874 0.000529692 -0.000234318 5 1 0.000024150 -0.000133461 0.000072702 6 1 0.000030440 -0.000051943 0.000044056 7 6 0.000376660 -0.000430819 -0.000226895 8 1 -0.000195821 0.000167046 0.000048567 9 6 0.000276778 0.000137715 0.000164830 10 1 0.000010747 0.000079798 0.000027670 11 6 -0.000048578 -0.000275590 0.000161171 12 1 0.000040183 0.000186477 0.000019526 13 1 0.000007390 0.000187539 -0.000048117 14 6 0.000128977 -0.000270921 0.000066929 15 1 -0.000171981 0.000051859 -0.000013675 16 1 -0.000159059 0.000087189 -0.000057767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529692 RMS 0.000185253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000444114 RMS 0.000115736 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.73D-05 DEPred=-2.38D-05 R= 7.26D-01 SS= 1.41D+00 RLast= 7.81D-02 DXNew= 4.0363D+00 2.3439D-01 Trust test= 7.26D-01 RLast= 7.81D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.00225 0.00239 0.01287 0.01669 Eigenvalues --- 0.02679 0.02716 0.02772 0.04014 0.04165 Eigenvalues --- 0.04524 0.05367 0.05408 0.08791 0.09046 Eigenvalues --- 0.12628 0.12722 0.15137 0.15980 0.15996 Eigenvalues --- 0.16001 0.16074 0.16475 0.21201 0.22120 Eigenvalues --- 0.22266 0.22689 0.27637 0.28726 0.30705 Eigenvalues --- 0.36801 0.37101 0.37223 0.37230 0.37230 Eigenvalues --- 0.37233 0.37235 0.37258 0.37307 0.37392 Eigenvalues --- 0.54061 0.58106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.45619816D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76280 0.20546 0.03174 Iteration 1 RMS(Cart)= 0.00415293 RMS(Int)= 0.00000825 Iteration 2 RMS(Cart)= 0.00001235 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04962 0.00007 -0.00008 0.00029 0.00021 2.04983 R2 2.05081 0.00018 -0.00014 0.00061 0.00047 2.05128 R3 2.93642 -0.00044 0.00052 -0.00187 -0.00135 2.93508 R4 2.85174 -0.00003 0.00017 -0.00048 -0.00031 2.85142 R5 2.05115 0.00009 -0.00014 0.00033 0.00019 2.05133 R6 2.04974 0.00003 -0.00017 0.00032 0.00016 2.04990 R7 2.85195 -0.00022 0.00013 -0.00077 -0.00064 2.85131 R8 2.03470 0.00013 -0.00002 0.00035 0.00033 2.03502 R9 2.48722 0.00006 0.00012 -0.00021 -0.00009 2.48713 R10 2.03514 0.00000 -0.00011 0.00011 0.00000 2.03514 R11 2.48691 0.00024 0.00013 0.00010 0.00023 2.48714 R12 2.03067 0.00004 0.00003 0.00005 0.00008 2.03076 R13 2.02834 0.00001 -0.00001 0.00006 0.00006 2.02840 R14 2.02823 0.00005 0.00001 0.00013 0.00014 2.02837 R15 2.03067 0.00004 -0.00004 0.00019 0.00014 2.03081 A1 1.88181 -0.00010 -0.00005 -0.00143 -0.00148 1.88032 A2 1.90909 0.00001 -0.00019 0.00046 0.00027 1.90935 A3 1.91826 0.00010 0.00027 0.00082 0.00108 1.91934 A4 1.89107 0.00002 -0.00024 -0.00003 -0.00027 1.89081 A5 1.91979 0.00005 0.00054 -0.00057 -0.00002 1.91977 A6 1.94261 -0.00008 -0.00033 0.00068 0.00034 1.94295 A7 1.88957 0.00014 0.00005 0.00087 0.00092 1.89050 A8 1.90930 0.00004 -0.00010 0.00015 0.00006 1.90936 A9 1.94410 -0.00017 -0.00054 0.00001 -0.00053 1.94357 A10 1.88102 -0.00008 0.00015 -0.00099 -0.00084 1.88018 A11 1.91924 0.00002 0.00047 -0.00025 0.00022 1.91946 A12 1.91929 0.00006 -0.00002 0.00018 0.00016 1.91945 A13 2.01706 -0.00019 0.00038 -0.00136 -0.00099 2.01607 A14 2.17664 0.00030 -0.00016 0.00163 0.00147 2.17811 A15 2.08923 -0.00011 -0.00018 -0.00019 -0.00037 2.08886 A16 2.01616 -0.00005 0.00017 -0.00029 -0.00012 2.01604 A17 2.17847 -0.00002 -0.00029 0.00017 -0.00012 2.17835 A18 2.08844 0.00007 0.00009 0.00014 0.00024 2.08868 A19 2.12547 0.00009 -0.00003 0.00060 0.00057 2.12604 A20 2.12677 0.00004 -0.00004 0.00035 0.00032 2.12709 A21 2.03095 -0.00013 0.00005 -0.00095 -0.00089 2.03005 A22 2.12624 0.00009 0.00021 0.00037 0.00059 2.12683 A23 2.12580 0.00006 -0.00024 0.00070 0.00047 2.12626 A24 2.03112 -0.00016 0.00002 -0.00106 -0.00103 2.03009 D1 1.09287 0.00007 0.00032 0.00289 0.00321 1.09608 D2 3.13828 0.00007 0.00047 0.00229 0.00276 3.14104 D3 -1.01941 0.00006 0.00003 0.00263 0.00266 -1.01674 D4 3.13995 -0.00004 0.00001 0.00142 0.00144 3.14139 D5 -1.09783 -0.00003 0.00017 0.00082 0.00099 -1.09684 D6 1.02768 -0.00005 -0.00027 0.00116 0.00089 1.02856 D7 -1.03022 -0.00001 0.00033 0.00112 0.00145 -1.02877 D8 1.01519 -0.00001 0.00048 0.00051 0.00100 1.01619 D9 3.14069 -0.00002 0.00004 0.00086 0.00090 3.14159 D10 3.04310 -0.00010 -0.00833 0.00551 -0.00281 3.04029 D11 -0.12296 0.00006 -0.00565 0.00900 0.00335 -0.11961 D12 0.97377 -0.00007 -0.00876 0.00712 -0.00164 0.97213 D13 -2.19228 0.00009 -0.00608 0.01060 0.00452 -2.18776 D14 -1.12235 -0.00008 -0.00860 0.00709 -0.00151 -1.12386 D15 1.99478 0.00009 -0.00592 0.01057 0.00465 1.99943 D16 1.11588 0.00002 0.00446 -0.00070 0.00376 1.11964 D17 -2.00984 0.00007 0.00635 -0.00192 0.00442 -2.00542 D18 -0.97896 -0.00005 0.00443 -0.00163 0.00280 -0.97616 D19 2.17851 0.00000 0.00632 -0.00286 0.00346 2.18197 D20 -3.04761 0.00000 0.00396 -0.00037 0.00359 -3.04402 D21 0.10986 0.00005 0.00586 -0.00160 0.00426 0.11412 D22 0.02058 0.00004 0.00079 -0.00182 -0.00103 0.01955 D23 -3.11984 -0.00024 -0.00217 -0.00354 -0.00571 -3.12555 D24 3.13677 0.00022 0.00357 0.00178 0.00536 -3.14106 D25 -0.00365 -0.00006 0.00062 0.00007 0.00068 -0.00297 D26 3.12932 -0.00013 -0.00247 -0.00055 -0.00302 3.12631 D27 -0.01992 0.00011 0.00000 0.00181 0.00182 -0.01810 D28 0.00422 -0.00008 -0.00050 -0.00182 -0.00232 0.00190 D29 3.13816 0.00016 0.00197 0.00054 0.00251 3.14067 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.013652 0.001800 NO RMS Displacement 0.004154 0.001200 NO Predicted change in Energy=-4.271828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249005 1.028919 -0.452509 2 1 0 0.413427 1.324265 -1.259096 3 1 0 -1.215213 1.489656 -0.632658 4 6 0 -0.431613 -0.513341 -0.473474 5 1 0 0.534799 -0.973787 -0.293504 6 1 0 -1.093621 -0.808761 0.333482 7 6 0 0.307664 1.497598 0.869333 8 1 0 -0.328192 1.337060 1.723499 9 6 0 -0.988246 -0.982885 -1.794952 10 1 0 -0.354142 -0.818993 -2.649862 11 6 0 1.490261 2.051814 1.032152 12 1 0 2.152016 2.228314 0.204047 13 1 0 1.845785 2.355310 1.998404 14 6 0 -2.168062 -1.543323 -1.956718 15 1 0 -2.523045 -1.847635 -2.922898 16 1 0 -2.828139 -1.723797 -1.128092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084724 0.000000 3 H 1.085491 1.752782 0.000000 4 C 1.553175 2.169814 2.156703 0.000000 5 H 2.156493 2.495624 3.040743 1.085519 0.000000 6 H 2.169844 3.058970 2.496184 1.084760 1.752740 7 C 1.508909 2.138092 2.138971 2.528544 2.740715 8 H 2.199144 3.073441 2.522215 2.874260 3.186388 9 C 2.529029 2.752230 2.741515 1.508846 2.138713 10 H 2.873011 2.667760 3.184402 2.199111 2.523212 11 C 2.505111 2.634145 3.226020 3.541262 3.438682 12 H 2.763063 2.445565 3.547383 3.827643 3.621657 13 H 3.486321 3.704863 4.128142 4.418810 4.249048 14 C 3.544270 3.920946 3.443838 2.505221 3.224300 15 H 4.421384 4.631635 4.253602 3.486274 4.126468 16 H 3.832204 4.451471 3.629500 2.763524 3.545195 6 7 8 9 10 6 H 0.000000 7 C 2.751368 0.000000 8 H 2.668815 1.076888 0.000000 9 C 2.138143 3.864013 4.265831 0.000000 10 H 3.073641 4.264893 4.876015 1.076948 0.000000 11 C 3.917585 1.316131 2.072585 4.831658 5.020019 12 H 4.446880 2.092411 3.042122 4.916203 4.869467 13 H 4.628544 2.091958 2.416316 5.793516 6.043365 14 C 2.634202 4.833527 5.022522 1.316140 2.072536 15 H 3.704932 5.795214 6.045549 2.091808 2.415945 16 H 2.445822 4.919386 4.873412 2.092573 3.042221 11 12 13 14 15 11 C 0.000000 12 H 1.074631 0.000000 13 H 1.073382 1.824725 0.000000 14 C 5.936471 6.128395 6.852248 0.000000 15 H 6.852353 6.946031 7.808370 1.073370 0.000000 16 H 6.129476 6.495824 6.946917 1.074660 1.824760 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 -0.544589 0.170834 -0.528556 2 1 0 -0.650245 1.247935 -0.601481 3 1 0 -0.210846 -0.194822 -1.494580 4 6 0 0.543726 -0.170537 0.525667 5 1 0 0.209784 0.195429 1.491537 6 1 0 0.648994 -1.247684 0.599004 7 6 0 -1.870542 -0.453972 -0.170402 8 1 0 -1.890909 -1.530667 -0.170012 9 6 0 1.870007 0.453867 0.168296 10 1 0 1.889613 1.530629 0.164126 11 6 0 -2.955878 0.218539 0.148934 12 1 0 -2.974049 1.292967 0.159240 13 1 0 -3.872334 -0.275368 0.410301 14 6 0 2.957190 -0.218798 -0.144399 15 1 0 3.873829 0.275248 -0.404812 16 1 0 2.976679 -1.293264 -0.150563 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9085023 1.3637054 1.3464566 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.0898181240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692535052 A.U. after 9 cycles Convg = 0.3244D-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 -0.000015960 -0.000180557 0.000057134 2 1 -0.000005776 0.000014172 -0.000021079 3 1 -0.000015540 0.000045555 -0.000004985 4 6 0.000021226 0.000170686 -0.000016932 5 1 0.000012040 -0.000039462 0.000008851 6 1 0.000010486 -0.000015093 -0.000007842 7 6 -0.000012809 0.000024221 -0.000052162 8 1 -0.000015139 -0.000016027 0.000021949 9 6 0.000051364 -0.000114782 0.000024696 10 1 -0.000015683 0.000047805 0.000008445 11 6 0.000004806 0.000018115 0.000015725 12 1 0.000028825 0.000001874 -0.000001921 13 1 -0.000004569 0.000000897 -0.000006295 14 6 -0.000037747 0.000071983 -0.000020692 15 1 -0.000007235 -0.000031206 0.000005577 16 1 0.000001709 0.000001818 -0.000010468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180557 RMS 0.000046628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000095244 RMS 0.000021586 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -4.57D-06 DEPred=-4.27D-06 R= 1.07D+00 SS= 1.41D+00 RLast= 1.69D-02 DXNew= 4.0363D+00 5.0650D-02 Trust test= 1.07D+00 RLast= 1.69D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00224 0.00239 0.01362 0.01623 Eigenvalues --- 0.02673 0.02717 0.02792 0.04011 0.04165 Eigenvalues --- 0.04613 0.05230 0.05408 0.08718 0.09075 Eigenvalues --- 0.12611 0.12680 0.14839 0.15980 0.15998 Eigenvalues --- 0.16028 0.16082 0.16424 0.20737 0.22256 Eigenvalues --- 0.22290 0.22622 0.27508 0.28395 0.30460 Eigenvalues --- 0.36633 0.37106 0.37219 0.37230 0.37230 Eigenvalues --- 0.37232 0.37237 0.37245 0.37299 0.37357 Eigenvalues --- 0.54156 0.57852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-9.87373867D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08073 -0.07388 -0.01408 0.00723 Iteration 1 RMS(Cart)= 0.00279711 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04983 0.00002 0.00003 0.00003 0.00005 2.04989 R2 2.05128 0.00003 0.00005 0.00008 0.00013 2.05141 R3 2.93508 -0.00010 -0.00014 -0.00033 -0.00047 2.93460 R4 2.85142 -0.00001 -0.00007 0.00007 0.00000 2.85142 R5 2.05133 0.00003 0.00001 0.00007 0.00009 2.05142 R6 2.04990 -0.00001 0.00002 -0.00003 -0.00001 2.04989 R7 2.85131 0.00000 -0.00009 0.00015 0.00006 2.85137 R8 2.03502 0.00003 0.00004 0.00006 0.00010 2.03512 R9 2.48713 0.00004 -0.00001 0.00004 0.00004 2.48716 R10 2.03514 -0.00001 0.00000 -0.00005 -0.00004 2.03509 R11 2.48714 0.00002 0.00003 0.00002 0.00005 2.48720 R12 2.03076 0.00002 0.00001 0.00004 0.00005 2.03081 R13 2.02840 -0.00001 0.00001 -0.00002 -0.00001 2.02838 R14 2.02837 0.00001 0.00002 0.00001 0.00003 2.02840 R15 2.03081 -0.00001 0.00002 -0.00005 -0.00002 2.03079 A1 1.88032 -0.00001 -0.00017 -0.00022 -0.00039 1.87993 A2 1.90935 -0.00001 0.00004 0.00003 0.00007 1.90942 A3 1.91934 -0.00001 0.00015 -0.00006 0.00009 1.91944 A4 1.89081 0.00001 -0.00005 0.00021 0.00016 1.89096 A5 1.91977 -0.00003 0.00000 -0.00035 -0.00036 1.91941 A6 1.94295 0.00005 0.00003 0.00038 0.00041 1.94336 A7 1.89050 0.00004 0.00010 0.00037 0.00047 1.89096 A8 1.90936 0.00001 0.00000 0.00003 0.00003 1.90939 A9 1.94357 -0.00002 -0.00011 0.00003 -0.00008 1.94349 A10 1.88018 -0.00001 -0.00010 -0.00014 -0.00023 1.87994 A11 1.91946 -0.00001 0.00005 -0.00006 0.00000 1.91945 A12 1.91945 0.00000 0.00005 -0.00024 -0.00018 1.91927 A13 2.01607 -0.00002 -0.00013 -0.00003 -0.00016 2.01592 A14 2.17811 0.00004 0.00017 0.00012 0.00029 2.17840 A15 2.08886 -0.00001 -0.00004 -0.00010 -0.00013 2.08873 A16 2.01604 -0.00002 -0.00001 -0.00003 -0.00005 2.01599 A17 2.17835 0.00001 -0.00003 0.00002 -0.00001 2.17834 A18 2.08868 0.00001 0.00004 -0.00003 0.00002 2.08870 A19 2.12604 0.00003 0.00008 0.00011 0.00019 2.12623 A20 2.12709 -0.00001 0.00004 -0.00013 -0.00008 2.12700 A21 2.03005 -0.00001 -0.00012 0.00002 -0.00011 2.02995 A22 2.12683 0.00002 0.00008 0.00010 0.00018 2.12701 A23 2.12626 -0.00001 0.00006 -0.00009 -0.00002 2.12624 A24 2.03009 -0.00002 -0.00014 -0.00001 -0.00015 2.02994 D1 1.09608 0.00001 0.00036 0.00014 0.00050 1.09658 D2 3.14104 0.00001 0.00030 0.00021 0.00051 3.14155 D3 -1.01674 0.00000 0.00030 -0.00005 0.00025 -1.01650 D4 3.14139 0.00000 0.00015 0.00001 0.00016 3.14155 D5 -1.09684 0.00000 0.00009 0.00007 0.00016 -1.09668 D6 1.02856 0.00000 0.00009 -0.00018 -0.00010 1.02847 D7 -1.02877 -0.00001 0.00013 -0.00006 0.00007 -1.02870 D8 1.01619 0.00000 0.00007 0.00001 0.00008 1.01626 D9 3.14159 -0.00001 0.00006 -0.00024 -0.00018 3.14141 D10 3.04029 -0.00001 -0.00031 0.00174 0.00143 3.04172 D11 -0.11961 -0.00001 -0.00010 0.00155 0.00144 -0.11817 D12 0.97213 0.00002 -0.00020 0.00227 0.00207 0.97420 D13 -2.18776 0.00002 0.00001 0.00207 0.00209 -2.18568 D14 -1.12386 0.00000 -0.00015 0.00199 0.00185 -1.12201 D15 1.99943 0.00000 0.00006 0.00180 0.00186 2.00129 D16 1.11964 0.00000 0.00058 0.00237 0.00294 1.12258 D17 -2.00542 0.00003 0.00053 0.00483 0.00536 -2.00006 D18 -0.97616 -0.00003 0.00049 0.00192 0.00241 -0.97375 D19 2.18197 0.00001 0.00045 0.00438 0.00483 2.18680 D20 -3.04402 0.00000 0.00054 0.00227 0.00281 -3.04121 D21 0.11412 0.00003 0.00050 0.00473 0.00522 0.11934 D22 0.01955 -0.00001 -0.00002 -0.00034 -0.00036 0.01919 D23 -3.12555 0.00000 -0.00018 0.00004 -0.00014 -3.12569 D24 -3.14106 -0.00001 0.00020 -0.00054 -0.00034 -3.14140 D25 -0.00297 0.00000 0.00004 -0.00017 -0.00013 -0.00309 D26 3.12631 0.00001 -0.00016 -0.00043 -0.00059 3.12571 D27 -0.01810 -0.00001 0.00005 -0.00122 -0.00117 -0.01928 D28 0.00190 0.00004 -0.00020 0.00212 0.00192 0.00381 D29 3.14067 0.00002 0.00001 0.00133 0.00133 -3.14118 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.011295 0.001800 NO RMS Displacement 0.002797 0.001200 NO Predicted change in Energy=-3.067526D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248708 1.027155 -0.452260 2 1 0 0.413060 1.323089 -1.259214 3 1 0 -1.215248 1.487465 -0.632131 4 6 0 -0.430300 -0.514973 -0.473272 5 1 0 0.536254 -0.975287 -0.293448 6 1 0 -1.092034 -0.810885 0.333718 7 6 0 0.307874 1.496704 0.869310 8 1 0 -0.327071 1.334256 1.723861 9 6 0 -0.987109 -0.984670 -1.794658 10 1 0 -0.352174 -0.822805 -2.649308 11 6 0 1.489206 2.053761 1.031773 12 1 0 2.150375 2.232073 0.203551 13 1 0 1.844362 2.357757 1.997994 14 6 0 -2.169013 -1.540600 -1.956965 15 1 0 -2.524350 -1.844808 -2.923065 16 1 0 -2.830449 -1.717820 -1.128735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084753 0.000000 3 H 1.085559 1.752610 0.000000 4 C 1.552925 2.169662 2.156649 0.000000 5 H 2.156655 2.496080 3.040988 1.085565 0.000000 6 H 2.169643 3.058853 2.496088 1.084753 1.752622 7 C 1.508909 2.138182 2.138764 2.528689 2.741332 8 H 2.199080 3.073541 2.522504 2.873621 3.185726 9 C 2.528777 2.751896 2.741344 1.508879 2.138775 10 H 2.874035 2.668859 3.186102 2.199090 2.522426 11 C 2.505318 2.634500 3.225421 3.542324 3.440852 12 H 2.763605 2.446261 3.546861 3.829391 3.624852 13 H 3.486429 3.705208 4.127491 4.419708 4.251004 14 C 3.541903 3.918504 3.440062 2.505270 3.225731 15 H 4.419457 4.629509 4.250431 3.486401 4.127741 16 H 3.828563 4.447978 3.623443 2.763546 3.547358 6 7 8 9 10 6 H 0.000000 7 C 2.751648 0.000000 8 H 2.668200 1.076941 0.000000 9 C 2.138036 3.864056 4.265331 0.000000 10 H 3.073431 4.265730 4.876284 1.076926 0.000000 11 C 3.918708 1.316151 2.072568 4.832485 5.021520 12 H 4.448567 2.092562 3.042230 4.917732 4.871738 13 H 4.629527 2.091921 2.416159 5.794244 6.044680 14 C 2.634312 4.831978 5.020560 1.316168 2.072553 15 H 3.705019 5.793902 6.043873 2.091948 2.416151 16 H 2.446096 4.916749 4.870253 2.092574 3.042210 11 12 13 14 15 11 C 0.000000 12 H 1.074659 0.000000 13 H 1.073375 1.824683 0.000000 14 C 5.935870 6.128459 6.851720 0.000000 15 H 6.851877 6.946203 7.807946 1.073385 0.000000 16 H 6.127972 6.495017 6.945546 1.074648 1.824676 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 -0.543801 0.169439 -0.527502 2 1 0 -0.649212 1.246373 -0.603597 3 1 0 -0.209783 -0.198720 -1.492556 4 6 0 0.543893 -0.169131 0.527897 5 1 0 0.209897 0.199072 1.492949 6 1 0 0.649252 -1.246070 0.604006 7 6 0 -1.870136 -0.454258 -0.168834 8 1 0 -1.890055 -1.531005 -0.164124 9 6 0 1.870346 0.454261 0.169263 10 1 0 1.890694 1.530986 0.164959 11 6 0 -2.956350 0.218938 0.146123 12 1 0 -2.975232 1.293412 0.152455 13 1 0 -3.872929 -0.274500 0.407917 14 6 0 2.956072 -0.219222 -0.146835 15 1 0 3.872817 0.273978 -0.408538 16 1 0 2.974403 -1.293689 -0.154146 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9012140 1.3638962 1.3467006 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.0936570859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692535258 A.U. after 9 cycles Convg = 0.2987D-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 -0.000002069 0.000002738 -0.000010961 2 1 0.000011152 0.000008357 0.000004300 3 1 -0.000002796 -0.000011022 0.000001010 4 6 -0.000000694 -0.000019819 0.000025979 5 1 -0.000003879 0.000010674 -0.000001449 6 1 -0.000002884 -0.000002633 0.000007336 7 6 0.000007032 -0.000020107 -0.000001127 8 1 -0.000001834 0.000003669 -0.000005197 9 6 -0.000056405 0.000071163 -0.000027435 10 1 0.000024260 -0.000031914 0.000002356 11 6 0.000005330 -0.000005642 -0.000011772 12 1 -0.000003558 -0.000000986 0.000001104 13 1 -0.000005936 0.000006243 0.000001414 14 6 0.000023608 -0.000008754 0.000003161 15 1 0.000003083 0.000011475 0.000002903 16 1 0.000005589 -0.000013442 0.000008379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071163 RMS 0.000017211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030837 RMS 0.000009366 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -2.06D-07 DEPred=-3.07D-07 R= 6.72D-01 Trust test= 6.72D-01 RLast= 1.14D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00163 0.00222 0.00240 0.01527 0.01789 Eigenvalues --- 0.02641 0.02716 0.02953 0.04003 0.04227 Eigenvalues --- 0.04564 0.05270 0.05409 0.08688 0.09078 Eigenvalues --- 0.12656 0.12855 0.14778 0.15982 0.15985 Eigenvalues --- 0.16005 0.16091 0.16373 0.20395 0.22115 Eigenvalues --- 0.22294 0.22897 0.27166 0.28090 0.30413 Eigenvalues --- 0.36590 0.37107 0.37223 0.37225 0.37230 Eigenvalues --- 0.37233 0.37240 0.37262 0.37346 0.37431 Eigenvalues --- 0.54249 0.58031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.90322248D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.72223 0.32296 -0.03332 -0.01341 0.00154 Iteration 1 RMS(Cart)= 0.00037901 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04989 0.00001 0.00000 0.00001 0.00001 2.04990 R2 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R3 2.93460 -0.00002 0.00004 -0.00008 -0.00004 2.93456 R4 2.85142 -0.00002 -0.00004 -0.00001 -0.00005 2.85137 R5 2.05142 -0.00001 -0.00001 0.00000 -0.00001 2.05141 R6 2.04989 0.00001 0.00002 0.00000 0.00002 2.04990 R7 2.85137 0.00000 -0.00007 0.00007 0.00000 2.85137 R8 2.03512 0.00000 -0.00001 0.00000 -0.00001 2.03512 R9 2.48716 -0.00001 -0.00002 0.00001 -0.00001 2.48715 R10 2.03509 0.00001 0.00002 0.00000 0.00002 2.03511 R11 2.48720 -0.00003 -0.00001 -0.00004 -0.00005 2.48715 R12 2.03081 0.00000 -0.00001 0.00001 0.00000 2.03081 R13 2.02838 0.00000 0.00001 -0.00001 0.00000 2.02839 R14 2.02840 -0.00001 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00002 -0.00001 0.00001 2.03080 A1 1.87993 0.00000 0.00003 0.00002 0.00005 1.87998 A2 1.90942 0.00001 0.00001 0.00004 0.00005 1.90947 A3 1.91944 -0.00001 0.00004 -0.00013 -0.00009 1.91935 A4 1.89096 -0.00001 -0.00006 0.00002 -0.00003 1.89093 A5 1.91941 0.00001 0.00008 -0.00004 0.00004 1.91944 A6 1.94336 0.00000 -0.00009 0.00008 -0.00001 1.94335 A7 1.89096 0.00000 -0.00008 0.00003 -0.00006 1.89091 A8 1.90939 0.00001 0.00000 0.00007 0.00007 1.90946 A9 1.94349 -0.00003 -0.00001 -0.00009 -0.00010 1.94340 A10 1.87994 0.00000 0.00001 0.00002 0.00003 1.87997 A11 1.91945 0.00001 0.00001 -0.00001 0.00000 1.91945 A12 1.91927 0.00001 0.00007 -0.00001 0.00006 1.91934 A13 2.01592 0.00000 -0.00003 0.00003 0.00000 2.01592 A14 2.17840 -0.00001 0.00001 -0.00004 -0.00003 2.17837 A15 2.08873 0.00001 0.00002 0.00001 0.00004 2.08876 A16 2.01599 0.00000 0.00000 -0.00002 -0.00002 2.01597 A17 2.17834 -0.00001 0.00000 0.00000 0.00000 2.17834 A18 2.08870 0.00001 0.00001 0.00003 0.00004 2.08874 A19 2.12623 0.00000 -0.00001 0.00002 0.00000 2.12623 A20 2.12700 0.00000 0.00005 -0.00007 -0.00002 2.12698 A21 2.02995 0.00000 -0.00003 0.00005 0.00002 2.02997 A22 2.12701 0.00000 -0.00002 0.00000 -0.00002 2.12699 A23 2.12624 0.00000 0.00005 -0.00006 -0.00001 2.12623 A24 2.02994 0.00001 -0.00003 0.00006 0.00003 2.02996 D1 1.09658 -0.00001 0.00003 -0.00002 0.00001 1.09659 D2 3.14155 0.00000 0.00000 0.00005 0.00004 3.14159 D3 -1.01650 0.00000 0.00008 0.00002 0.00011 -1.01639 D4 3.14155 0.00000 0.00003 0.00004 0.00008 -3.14156 D5 -1.09668 0.00000 0.00000 0.00012 0.00011 -1.09656 D6 1.02847 0.00000 0.00008 0.00009 0.00018 1.02864 D7 -1.02870 0.00000 0.00004 0.00006 0.00009 -1.02861 D8 1.01626 0.00000 0.00000 0.00013 0.00013 1.01639 D9 3.14141 0.00001 0.00009 0.00011 0.00019 -3.14159 D10 3.04172 0.00000 -0.00023 -0.00002 -0.00026 3.04146 D11 -0.11817 0.00000 -0.00017 0.00024 0.00006 -0.11810 D12 0.97420 -0.00001 -0.00033 0.00005 -0.00028 0.97392 D13 -2.18568 0.00000 -0.00027 0.00031 0.00004 -2.18564 D14 -1.12201 0.00000 -0.00026 0.00000 -0.00026 -1.12227 D15 2.00129 0.00001 -0.00020 0.00026 0.00006 2.00135 D16 1.12258 0.00000 -0.00072 0.00071 -0.00001 1.12257 D17 -2.00006 -0.00002 -0.00147 0.00049 -0.00098 -2.00103 D18 -0.97375 0.00002 -0.00062 0.00074 0.00013 -0.97363 D19 2.18680 0.00000 -0.00137 0.00052 -0.00084 2.18595 D20 -3.04121 0.00001 -0.00068 0.00073 0.00006 -3.04115 D21 0.11934 -0.00001 -0.00143 0.00052 -0.00091 0.11843 D22 0.01919 0.00000 0.00005 -0.00022 -0.00017 0.01902 D23 -3.12569 -0.00001 -0.00003 -0.00035 -0.00037 -3.12606 D24 -3.14140 0.00000 0.00011 0.00005 0.00016 -3.14124 D25 -0.00309 0.00000 0.00004 -0.00008 -0.00004 -0.00313 D26 3.12571 0.00000 0.00016 0.00021 0.00037 3.12609 D27 -0.01928 0.00000 0.00037 -0.00022 0.00015 -0.01912 D28 0.00381 -0.00002 -0.00062 -0.00001 -0.00064 0.00318 D29 -3.14118 -0.00002 -0.00041 -0.00044 -0.00085 3.14115 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001718 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-4.697986D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5529 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3162 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3162 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0747 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7122 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4017 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9756 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3442 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.974 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3464 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3443 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4001 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.3538 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7129 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.9766 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.9662 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5035 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.813 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6754 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5077 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.8099 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6736 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.824 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8684 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3074 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8686 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8244 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3067 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 62.8296 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.9974 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -58.2409 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -180.0027 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -62.8349 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 58.9268 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.9401 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 58.2277 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -180.0106 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 174.2774 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -6.7704 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 55.8177 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -125.2301 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -64.2867 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 114.6655 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 64.3191 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) -114.5947 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -55.792 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 125.2942 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -174.2484 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) 6.8377 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) 1.0995 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) -179.0888 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -179.989 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.1773 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) 179.0902 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) -1.1045 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 0.2185 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 180.0237 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248708 1.027155 -0.452260 2 1 0 0.413060 1.323089 -1.259214 3 1 0 -1.215248 1.487465 -0.632131 4 6 0 -0.430300 -0.514973 -0.473272 5 1 0 0.536254 -0.975287 -0.293448 6 1 0 -1.092034 -0.810885 0.333718 7 6 0 0.307874 1.496704 0.869310 8 1 0 -0.327071 1.334256 1.723861 9 6 0 -0.987109 -0.984670 -1.794658 10 1 0 -0.352174 -0.822805 -2.649308 11 6 0 1.489206 2.053761 1.031773 12 1 0 2.150375 2.232073 0.203551 13 1 0 1.844362 2.357757 1.997994 14 6 0 -2.169013 -1.540600 -1.956965 15 1 0 -2.524350 -1.844808 -2.923065 16 1 0 -2.830449 -1.717820 -1.128735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084753 0.000000 3 H 1.085559 1.752610 0.000000 4 C 1.552925 2.169662 2.156649 0.000000 5 H 2.156655 2.496080 3.040988 1.085565 0.000000 6 H 2.169643 3.058853 2.496088 1.084753 1.752622 7 C 1.508909 2.138182 2.138764 2.528689 2.741332 8 H 2.199080 3.073541 2.522504 2.873621 3.185726 9 C 2.528777 2.751896 2.741344 1.508879 2.138775 10 H 2.874035 2.668859 3.186102 2.199090 2.522426 11 C 2.505318 2.634500 3.225421 3.542324 3.440852 12 H 2.763605 2.446261 3.546861 3.829391 3.624852 13 H 3.486429 3.705208 4.127491 4.419708 4.251004 14 C 3.541903 3.918504 3.440062 2.505270 3.225731 15 H 4.419457 4.629509 4.250431 3.486401 4.127741 16 H 3.828563 4.447978 3.623443 2.763546 3.547358 6 7 8 9 10 6 H 0.000000 7 C 2.751648 0.000000 8 H 2.668200 1.076941 0.000000 9 C 2.138036 3.864056 4.265331 0.000000 10 H 3.073431 4.265730 4.876284 1.076926 0.000000 11 C 3.918708 1.316151 2.072568 4.832485 5.021520 12 H 4.448567 2.092562 3.042230 4.917732 4.871738 13 H 4.629527 2.091921 2.416159 5.794244 6.044680 14 C 2.634312 4.831978 5.020560 1.316168 2.072553 15 H 3.705019 5.793902 6.043873 2.091948 2.416151 16 H 2.446096 4.916749 4.870253 2.092574 3.042210 11 12 13 14 15 11 C 0.000000 12 H 1.074659 0.000000 13 H 1.073375 1.824683 0.000000 14 C 5.935870 6.128459 6.851720 0.000000 15 H 6.851877 6.946203 7.807946 1.073385 0.000000 16 H 6.127972 6.495017 6.945546 1.074648 1.824676 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 -0.543801 0.169439 -0.527502 2 1 0 -0.649212 1.246373 -0.603597 3 1 0 -0.209783 -0.198720 -1.492556 4 6 0 0.543893 -0.169131 0.527897 5 1 0 0.209897 0.199072 1.492949 6 1 0 0.649252 -1.246070 0.604006 7 6 0 -1.870136 -0.454258 -0.168834 8 1 0 -1.890055 -1.531005 -0.164124 9 6 0 1.870346 0.454261 0.169263 10 1 0 1.890694 1.530986 0.164959 11 6 0 -2.956350 0.218938 0.146123 12 1 0 -2.975232 1.293412 0.152455 13 1 0 -3.872929 -0.274500 0.407917 14 6 0 2.956072 -0.219222 -0.146835 15 1 0 3.872817 0.273978 -0.408538 16 1 0 2.974403 -1.293689 -0.154146 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9012140 1.3638962 1.3467006 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16798 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09909 -1.05402 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75262 -0.65915 -0.63805 -0.61328 Alpha occ. eigenvalues -- -0.56626 -0.56535 -0.52796 -0.49669 -0.48256 Alpha occ. eigenvalues -- -0.46367 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18368 0.19661 0.28202 0.28623 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34211 0.37388 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43785 0.51320 0.53017 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85535 0.90358 0.92872 Alpha virt. eigenvalues -- 0.94062 0.98695 0.99994 1.01559 1.01848 Alpha virt. eigenvalues -- 1.09459 1.10507 1.11892 1.12369 1.12455 Alpha virt. eigenvalues -- 1.19319 1.21504 1.27301 1.30309 1.33137 Alpha virt. eigenvalues -- 1.36147 1.36848 1.39496 1.39597 1.42238 Alpha virt. eigenvalues -- 1.43027 1.46178 1.62117 1.66275 1.72137 Alpha virt. eigenvalues -- 1.76262 1.81094 1.98565 2.16369 2.22787 Alpha virt. eigenvalues -- 2.52940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462861 0.391641 0.382648 0.234631 -0.049114 -0.043506 2 H 0.391641 0.499272 -0.022581 -0.043502 -0.001046 0.002814 3 H 0.382648 -0.022581 0.500987 -0.049118 0.003366 -0.001046 4 C 0.234631 -0.043502 -0.049118 5.462878 0.382653 0.391645 5 H -0.049114 -0.001046 0.003366 0.382653 0.500981 -0.022582 6 H -0.043506 0.002814 -0.001046 0.391645 -0.022582 0.499296 7 C 0.273837 -0.049614 -0.045512 -0.082160 0.000962 -0.000105 8 H -0.040153 0.002211 -0.000552 -0.000139 0.000209 0.001404 9 C -0.082147 -0.000104 0.000961 0.273848 -0.045502 -0.049634 10 H -0.000134 0.001402 0.000208 -0.040146 -0.000557 0.002211 11 C -0.080072 0.001784 0.000950 0.000761 0.000917 0.000182 12 H -0.001949 0.002262 0.000058 0.000056 0.000062 0.000003 13 H 0.002627 0.000055 -0.000059 -0.000070 -0.000010 0.000000 14 C 0.000758 0.000182 0.000921 -0.080097 0.000955 0.001781 15 H -0.000070 0.000000 -0.000010 0.002627 -0.000059 0.000055 16 H 0.000056 0.000003 0.000062 -0.001949 0.000057 0.002262 7 8 9 10 11 12 1 C 0.273837 -0.040153 -0.082147 -0.000134 -0.080072 -0.001949 2 H -0.049614 0.002211 -0.000104 0.001402 0.001784 0.002262 3 H -0.045512 -0.000552 0.000961 0.000208 0.000950 0.000058 4 C -0.082160 -0.000139 0.273848 -0.040146 0.000761 0.000056 5 H 0.000962 0.000209 -0.045502 -0.000557 0.000917 0.000062 6 H -0.000105 0.001404 -0.049634 0.002211 0.000182 0.000003 7 C 5.268812 0.398238 0.004457 -0.000033 0.544572 -0.054801 8 H 0.398238 0.459320 -0.000032 0.000000 -0.040988 0.002310 9 C 0.004457 -0.000032 5.268820 0.398242 -0.000055 -0.000001 10 H -0.000033 0.000000 0.398242 0.459317 0.000002 0.000000 11 C 0.544572 -0.040988 -0.000055 0.000002 5.195544 0.399797 12 H -0.054801 0.002310 -0.000001 0.000000 0.399797 0.469534 13 H -0.051138 -0.002115 0.000001 0.000000 0.396010 -0.021670 14 C -0.000055 0.000002 0.544559 -0.040992 0.000000 0.000000 15 H 0.000001 0.000000 -0.051133 -0.002115 0.000000 0.000000 16 H -0.000001 0.000000 -0.054801 0.002310 0.000000 0.000000 13 14 15 16 1 C 0.002627 0.000758 -0.000070 0.000056 2 H 0.000055 0.000182 0.000000 0.000003 3 H -0.000059 0.000921 -0.000010 0.000062 4 C -0.000070 -0.080097 0.002627 -0.001949 5 H -0.000010 0.000955 -0.000059 0.000057 6 H 0.000000 0.001781 0.000055 0.002262 7 C -0.051138 -0.000055 0.000001 -0.000001 8 H -0.002115 0.000002 0.000000 0.000000 9 C 0.000001 0.544559 -0.051133 -0.054801 10 H 0.000000 -0.040992 -0.002115 0.002310 11 C 0.396010 0.000000 0.000000 0.000000 12 H -0.021670 0.000000 0.000000 0.000000 13 H 0.466148 0.000000 0.000000 0.000000 14 C 0.000000 5.195568 0.396008 0.399796 15 H 0.000000 0.396008 0.466148 -0.021672 16 H 0.000000 0.399796 -0.021672 0.469538 Mulliken atomic charges: 1 1 C -0.451914 2 H 0.215220 3 H 0.228717 4 C -0.451918 5 H 0.228708 6 H 0.215220 7 C -0.207460 8 H 0.220286 9 C -0.207477 10 H 0.220284 11 C -0.419403 12 H 0.204341 13 H 0.210222 14 C -0.419385 15 H 0.210221 16 H 0.204338 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007976 4 C -0.007991 7 C 0.012826 9 C 0.012808 11 C -0.004840 14 C -0.004827 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= -0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9001 YY= -36.1946 ZZ= -42.0926 XY= -0.0386 XZ= -1.6302 YZ= 0.2349 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1624 YY= 2.8678 ZZ= -3.0302 XY= -0.0386 XZ= -1.6302 YZ= 0.2349 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0063 YYY= 0.0000 ZZZ= 0.0010 XYY= -0.0003 XXY= 0.0036 XXZ= -0.0067 XZZ= 0.0019 YZZ= 0.0003 YYZ= -0.0009 XYZ= 0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1063 YYYY= -93.2255 ZZZZ= -87.8527 XXXY= 3.8781 XXXZ= -36.2631 YYYX= -1.7143 YYYZ= 0.1126 ZZZX= -1.0285 ZZZY= 1.3289 XXYY= -183.2007 XXZZ= -217.8803 YYZZ= -33.4089 XXYZ= -1.2573 YYXZ= -0.6218 ZZXY= -0.2039 N-N= 2.130936570859D+02 E-N=-9.643620533027D+02 KE= 2.312826564233D+02 1|1|UNPC-CHWS-271|FOpt|RHF|3-21G|C6H10|KM1710|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-0.2487077566,1.02 71549956,-0.4522595258|H,0.4130602056,1.3230894928,-1.2592135277|H,-1. 2152481604,1.4874648085,-0.6321306359|C,-0.4302996796,-0.5149726956,-0 .4732721046|H,0.536253841,-0.975286787,-0.2934476787|H,-1.0920336802,- 0.8108846532,0.3337181186|C,0.3078740046,1.4967035981,0.8693104399|H,- 0.3270714922,1.3342555274,1.7238611088|C,-0.9871091773,-0.984670139,-1 .7946584601|H,-0.3521737537,-0.8228045032,-2.649307705|C,1.4892058467, 2.0537613268,1.0317728049|H,2.1503752045,2.2320732606,0.2035507549|H,1 .8443616064,2.3577569208,1.9979944824|C,-2.169013428,-1.5405995763,-1. 9569648806|H,-2.5243501518,-1.8448077781,-2.9230647545|H,-2.830448679, -1.7178203581,-1.1287345466||Version=EM64W-G09RevC.01|State=1-A|HF=-23 1.6925353|RMSD=2.987e-009|RMSF=1.721e-005|Dipole=-0.0000324,0.0001035, -0.0000409|Quadrupole=0.9556002,-2.3877323,1.432132,1.1382233,-0.82437 67,0.1018641|PG=C01 [X(C6H10)]||@ DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 15:43:59 2012.