Entering Link 1 = C:\G09W\l1.exe PID= 2912. 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 22-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\js4310\Desktop\3rdyearlab\PROJECT\MODULE_THREE\trial2ver2_ 321G.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 -1.91084 0.28571 0.1487 C -0.58473 -0.49436 0.08124 C 0.58473 0.49436 -0.08124 C 1.91084 -0.28571 -0.1487 C 3.05432 0.28107 0.30713 C -3.05432 -0.28107 -0.30713 H -1.92938 1.2752 0.55548 H -0.45473 -1.05547 0.98299 H -0.6059 -1.1622 -0.75449 H 0.45473 1.05547 -0.98299 H 0.6059 1.1622 0.75449 H 1.92938 -1.2752 -0.55548 H 3.9757 -0.26093 0.26026 H 3.03577 1.27056 0.7139 H -3.9757 0.26092 -0.26025 H -3.03577 -1.27056 -0.71391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.3552 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,10) 1.07 estimate D2E/DX2 ! ! R9 R(3,11) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.3552 estimate D2E/DX2 ! ! R11 R(4,12) 1.07 estimate D2E/DX2 ! ! R12 R(5,13) 1.07 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(6,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A9 A(8,2,9) 109.4712 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,10) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,11) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A15 A(10,3,11) 109.4712 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,12) 120.0 estimate D2E/DX2 ! ! A18 A(5,4,12) 120.0 estimate D2E/DX2 ! ! A19 A(4,5,13) 120.0 estimate D2E/DX2 ! ! A20 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,5,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,15) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 150.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -90.0 estimate D2E/DX2 ! ! D3 D(6,1,2,9) 30.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -30.0 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 90.0 estimate D2E/DX2 ! ! D6 D(7,1,2,9) -150.0 estimate D2E/DX2 ! ! D7 D(2,1,6,15) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,6,16) 0.0 estimate D2E/DX2 ! ! D9 D(7,1,6,15) -0.0001 estimate D2E/DX2 ! ! D10 D(7,1,6,16) -180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -60.0 estimate D2E/DX2 ! ! D13 D(1,2,3,11) 60.0 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 60.0 estimate D2E/DX2 ! ! D15 D(8,2,3,10) 180.0 estimate D2E/DX2 ! ! D16 D(8,2,3,11) -60.0 estimate D2E/DX2 ! ! D17 D(9,2,3,4) -60.0 estimate D2E/DX2 ! ! D18 D(9,2,3,10) 60.0 estimate D2E/DX2 ! ! D19 D(9,2,3,11) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -150.0 estimate D2E/DX2 ! ! D21 D(2,3,4,12) 30.0 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 90.0 estimate D2E/DX2 ! ! D23 D(10,3,4,12) -90.0 estimate D2E/DX2 ! ! D24 D(11,3,4,5) -30.0 estimate D2E/DX2 ! ! D25 D(11,3,4,12) 150.0 estimate D2E/DX2 ! ! D26 D(3,4,5,13) -180.0 estimate D2E/DX2 ! ! D27 D(3,4,5,14) -0.0001 estimate D2E/DX2 ! ! D28 D(12,4,5,13) 0.0 estimate D2E/DX2 ! ! D29 D(12,4,5,14) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.910835 0.285707 0.148704 2 6 0 -0.584732 -0.494356 0.081242 3 6 0 0.584732 0.494356 -0.081242 4 6 0 1.910835 -0.285707 -0.148704 5 6 0 3.054317 0.281067 0.307129 6 6 0 -3.054317 -0.281067 -0.307129 7 1 0 -1.929381 1.275196 0.555480 8 1 0 -0.454730 -1.055470 0.982991 9 1 0 -0.605901 -1.162198 -0.754485 10 1 0 0.454730 1.055470 -0.982991 11 1 0 0.605901 1.162198 0.754485 12 1 0 1.929381 -1.275196 -0.555480 13 1 0 3.975701 -0.260925 0.260256 14 1 0 3.035772 1.270556 0.713905 15 1 0 -3.975701 0.260925 -0.260255 16 1 0 -3.035771 -1.270556 -0.713905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 C 4.967682 3.727598 2.509019 1.355200 0.000000 6 C 1.355200 2.509019 3.727598 4.967682 6.165121 7 H 1.070000 2.272510 2.708485 4.204707 5.087949 8 H 2.148263 1.070000 2.148263 2.732978 3.815302 9 H 2.148263 1.070000 2.148263 2.732978 4.075197 10 H 2.732978 2.148263 1.070000 2.148263 3.003658 11 H 2.732978 2.148263 1.070000 2.148263 2.640315 12 H 4.204707 2.708485 2.272510 1.070000 2.105120 13 H 5.912915 4.569911 3.490808 2.105120 1.070000 14 H 5.075264 4.077159 2.691159 2.105120 1.070000 15 H 2.105120 3.490808 4.569911 5.912915 7.052906 16 H 2.105120 2.691159 4.077159 5.075263 6.367042 6 7 8 9 10 6 C 0.000000 7 H 2.105120 0.000000 8 H 3.003658 2.790944 0.000000 9 H 2.640315 3.067328 1.747303 0.000000 10 H 3.815302 2.845902 3.024610 2.468846 0.000000 11 H 4.075197 2.545589 2.468846 3.024610 1.747303 12 H 5.087949 4.756972 2.845902 2.545589 2.790944 13 H 7.052906 6.108750 4.558768 4.778395 3.959267 14 H 6.367042 4.967682 4.203142 4.619116 3.096367 15 H 1.070000 2.425200 3.959266 3.691219 4.558768 16 H 1.070000 3.052261 3.096368 2.432624 4.203142 11 12 13 14 15 11 H 0.000000 12 H 3.067328 0.000000 13 H 3.691219 2.425200 0.000000 14 H 2.432624 3.052261 1.853294 0.000000 15 H 4.778395 6.108750 7.985490 7.150461 0.000000 16 H 4.619116 4.967682 7.150461 6.734948 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.910835 0.285707 0.148704 2 6 0 -0.584732 -0.494356 0.081242 3 6 0 0.584732 0.494356 -0.081242 4 6 0 1.910835 -0.285707 -0.148704 5 6 0 3.054317 0.281067 0.307129 6 6 0 -3.054317 -0.281067 -0.307129 7 1 0 -1.929381 1.275196 0.555480 8 1 0 -0.454730 -1.055470 0.982991 9 1 0 -0.605901 -1.162198 -0.754485 10 1 0 0.454730 1.055470 -0.982991 11 1 0 0.605901 1.162198 0.754485 12 1 0 1.929381 -1.275196 -0.555480 13 1 0 3.975701 -0.260925 0.260256 14 1 0 3.035772 1.270556 0.713905 15 1 0 -3.975701 0.260925 -0.260256 16 1 0 -3.035772 -1.270556 -0.713905 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753049 1.3077883 1.2564106 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 210.9458801150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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=4687432. SCF Done: E(RHF) = -231.680294540 A.U. after 11 cycles Convg = 0.5238D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.278820 0.277539 -0.079870 0.004563 -0.000074 0.540405 2 C 0.277539 5.451121 0.235494 -0.079870 0.002974 -0.085311 3 C -0.079870 0.235494 5.451121 0.277539 -0.085311 0.002974 4 C 0.004563 -0.079870 0.277539 5.278820 0.540405 -0.000074 5 C -0.000074 0.002974 -0.085311 0.540405 5.213514 0.000000 6 C 0.540405 -0.085311 0.002974 -0.000074 0.000000 5.213514 7 H 0.398196 -0.032422 -0.002282 0.000020 0.000000 -0.038773 8 H -0.045504 0.382889 -0.046820 0.000297 0.000133 -0.001327 9 H -0.045351 0.392744 -0.044334 -0.001007 0.000064 -0.000133 10 H 0.000297 -0.046820 0.382889 -0.045504 -0.001327 0.000133 11 H -0.001007 -0.044334 0.392744 -0.045351 -0.000133 0.000064 12 H 0.000020 -0.002282 -0.032422 0.398196 -0.038773 0.000000 13 H 0.000000 -0.000074 0.002666 -0.051049 0.393662 0.000000 14 H 0.000000 0.000020 -0.001583 -0.054113 0.400332 0.000000 15 H -0.051049 0.002666 -0.000074 0.000000 0.000000 0.393662 16 H -0.054113 -0.001583 0.000020 0.000000 0.000000 0.400332 7 8 9 10 11 12 1 C 0.398196 -0.045504 -0.045351 0.000297 -0.001007 0.000020 2 C -0.032422 0.382889 0.392744 -0.046820 -0.044334 -0.002282 3 C -0.002282 -0.046820 -0.044334 0.382889 0.392744 -0.032422 4 C 0.000020 0.000297 -0.001007 -0.045504 -0.045351 0.398196 5 C 0.000000 0.000133 0.000064 -0.001327 -0.000133 -0.038773 6 C -0.038773 -0.001327 -0.000133 0.000133 0.000064 0.000000 7 H 0.446657 0.001060 0.001724 0.000477 0.001669 0.000001 8 H 0.001060 0.492632 -0.022753 0.003303 -0.001510 0.000477 9 H 0.001724 -0.022753 0.490198 -0.001510 0.003005 0.001669 10 H 0.000477 0.003303 -0.001510 0.492632 -0.022753 0.001060 11 H 0.001669 -0.001510 0.003005 -0.022753 0.490198 0.001724 12 H 0.000001 0.000477 0.001669 0.001060 0.001724 0.446657 13 H 0.000000 -0.000003 0.000001 -0.000059 0.000062 -0.001300 14 H 0.000000 0.000007 0.000001 0.000271 0.001584 0.001977 15 H -0.001300 -0.000059 0.000062 -0.000003 0.000001 0.000000 16 H 0.001977 0.000271 0.001584 0.000007 0.000001 0.000000 13 14 15 16 1 C 0.000000 0.000000 -0.051049 -0.054113 2 C -0.000074 0.000020 0.002666 -0.001583 3 C 0.002666 -0.001583 -0.000074 0.000020 4 C -0.051049 -0.054113 0.000000 0.000000 5 C 0.393662 0.400332 0.000000 0.000000 6 C 0.000000 0.000000 0.393662 0.400332 7 H 0.000000 0.000000 -0.001300 0.001977 8 H -0.000003 0.000007 -0.000059 0.000271 9 H 0.000001 0.000001 0.000062 0.001584 10 H -0.000059 0.000271 -0.000003 0.000007 11 H 0.000062 0.001584 0.000001 0.000001 12 H -0.001300 0.001977 0.000000 0.000000 13 H 0.465117 -0.018968 0.000000 0.000000 14 H -0.018968 0.463262 0.000000 0.000000 15 H 0.000000 0.000000 0.465117 -0.018968 16 H 0.000000 0.000000 -0.018968 0.463262 Mulliken atomic charges: 1 1 C -0.222873 2 C -0.452752 3 C -0.452752 4 C -0.222873 5 C -0.425466 6 C -0.425466 7 H 0.222995 8 H 0.236906 9 H 0.224036 10 H 0.236906 11 H 0.224036 12 H 0.222995 13 H 0.209944 14 H 0.207209 15 H 0.209944 16 H 0.207209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000122 2 C 0.008190 3 C 0.008190 4 C 0.000122 5 C -0.008312 6 C -0.008312 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3632 YY= -36.9540 ZZ= -41.3180 XY= -0.6378 XZ= 0.6973 YZ= 2.3519 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1515 YY= 2.2578 ZZ= -2.1063 XY= -0.6378 XZ= 0.6973 YZ= 2.3519 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1080.9541 YYYY= -108.4198 ZZZZ= -71.7421 XXXY= -42.8663 XXXZ= -9.3278 YYYX= -25.1543 YYYZ= -3.3587 ZZZX= -31.8955 ZZZY= -7.8664 XXYY= -199.5618 XXZZ= -223.9850 YYZZ= -27.6290 XXYZ= 12.4790 YYXZ= -7.8217 ZZXY= -6.7778 N-N= 2.109458801150D+02 E-N=-9.599511006364D+02 KE= 2.311246842155D+02 Symmetry AG KE= 1.171338531013D+02 Symmetry AU KE= 1.139908311143D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035669990 -0.043861610 -0.023447258 2 6 -0.013606587 0.034568592 0.003173626 3 6 0.013606587 -0.034568592 -0.003173626 4 6 0.035669990 0.043861610 0.023447258 5 6 -0.041200890 -0.029785698 -0.019551681 6 6 0.041200890 0.029785698 0.019551681 7 1 0.003646798 0.002043474 0.002722453 8 1 0.002449383 -0.006327056 0.008679681 9 1 -0.001591047 -0.007308421 -0.005818540 10 1 -0.002449383 0.006327056 -0.008679681 11 1 0.001591047 0.007308421 0.005818540 12 1 -0.003646798 -0.002043474 -0.002722453 13 1 0.004501037 0.003255997 0.001791156 14 1 0.004578050 0.001508717 0.002085732 15 1 -0.004501037 -0.003255997 -0.001791156 16 1 -0.004578050 -0.001508717 -0.002085732 ------------------------------------------------------------------- Cartesian Forces: Max 0.043861610 RMS 0.018709222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840191 RMS 0.009138564 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52786266D-02 EMin= 2.36823972D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012021 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 ClnCor: largest displacement from symmetrization is 2.42D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R2 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R3 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R4 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R5 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R6 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R7 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R8 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R9 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R10 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R11 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R12 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R13 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 A1 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A2 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A3 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A4 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A5 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A6 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A7 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A8 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A9 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A10 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A11 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A12 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A13 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A14 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A15 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A16 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A17 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A18 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A19 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A20 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A21 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A22 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D2 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D3 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D4 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D5 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54207 D6 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D7 3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D8 0.00000 -0.00053 0.00000 -0.01354 -0.01357 -0.01357 D9 0.00000 -0.00027 0.00000 -0.00546 -0.00542 -0.00542 D10 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D13 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D14 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D17 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D18 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D21 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D22 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D23 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54207 D24 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D25 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D26 -3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D27 0.00000 0.00053 0.00000 0.01354 0.01357 0.01357 D28 0.00000 0.00027 0.00000 0.00546 0.00542 0.00542 D29 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.097474 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.939300 0.239719 0.137919 2 6 0 -0.598776 -0.484914 0.093973 3 6 0 0.598776 0.484914 -0.093973 4 6 0 1.939300 -0.239719 -0.137919 5 6 0 3.063736 0.272728 0.309835 6 6 0 -3.063736 -0.272728 -0.309835 7 1 0 -1.943346 1.223615 0.568275 8 1 0 -0.459753 -1.035650 1.018323 9 1 0 -0.619925 -1.191379 -0.725913 10 1 0 0.459753 1.035650 -1.018323 11 1 0 0.619925 1.191379 0.725913 12 1 0 1.943346 -1.223615 -0.568275 13 1 0 3.987226 -0.270168 0.249717 14 1 0 3.086724 1.250345 0.751203 15 1 0 -3.987226 0.270168 -0.249717 16 1 0 -3.086724 -1.250345 -0.751203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524476 0.000000 3 C 2.560414 1.552424 0.000000 4 C 3.917841 2.560414 1.524476 0.000000 5 C 5.006097 3.746279 2.506813 1.314322 0.000000 6 C 1.314322 2.506813 3.746279 5.006097 6.182833 7 H 1.073907 2.225288 2.728853 4.208919 5.103122 8 H 2.142600 1.084924 2.160972 2.779542 3.824759 9 H 2.129553 1.082476 2.166689 2.793031 4.097040 10 H 2.779542 2.160972 1.084924 2.142600 3.021056 11 H 2.793031 2.166689 1.082476 2.129553 2.643720 12 H 4.208919 2.728853 2.225288 1.073907 2.065283 13 H 5.949470 4.593668 3.488534 2.084512 1.072933 14 H 5.163177 4.126256 2.736804 2.080243 1.072879 15 H 2.084512 3.488534 4.593668 5.949470 7.073130 16 H 2.080243 2.736804 4.126256 5.163177 6.424462 6 7 8 9 10 6 C 0.000000 7 H 2.065283 0.000000 8 H 3.021056 2.740050 0.000000 9 H 2.643720 3.042790 1.758484 0.000000 10 H 3.824759 2.885743 3.046917 2.492161 0.000000 11 H 4.097040 2.568316 2.492161 3.053288 1.758484 12 H 5.103122 4.731497 2.885743 2.568316 2.740050 13 H 7.073130 6.124097 4.577373 4.798575 3.969402 14 H 6.424462 5.033467 4.227840 4.677941 3.174632 15 H 1.072933 2.399087 3.969402 3.701568 4.577373 16 H 1.072879 3.028006 3.174632 2.467634 4.227840 11 12 13 14 15 11 H 0.000000 12 H 3.042790 0.000000 13 H 3.701568 2.399087 0.000000 14 H 2.467634 3.028006 1.836941 0.000000 15 H 4.798575 6.124097 8.008326 7.211335 0.000000 16 H 4.677941 5.033467 7.211335 6.828041 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.939300 0.239719 0.137919 2 6 0 -0.598776 -0.484914 0.093973 3 6 0 0.598776 0.484914 -0.093973 4 6 0 1.939300 -0.239719 -0.137919 5 6 0 3.063736 0.272728 0.309835 6 6 0 -3.063736 -0.272728 -0.309835 7 1 0 -1.943346 1.223615 0.568275 8 1 0 -0.459753 -1.035650 1.018323 9 1 0 -0.619925 -1.191379 -0.725913 10 1 0 0.459753 1.035650 -1.018323 11 1 0 0.619925 1.191379 0.725913 12 1 0 1.943346 -1.223615 -0.568275 13 1 0 3.987226 -0.270168 0.249717 14 1 0 3.086724 1.250345 0.751203 15 1 0 -3.987226 0.270168 -0.249717 16 1 0 -3.086724 -1.250345 -0.751203 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162842 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 211.2487307902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=4687432. SCF Done: E(RHF) = -231.688455769 A.U. after 11 cycles Convg = 0.3106D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006184364 -0.001914999 -0.000633357 2 6 -0.001881254 0.006870024 0.000318544 3 6 0.001881254 -0.006870024 -0.000318544 4 6 -0.006184364 0.001914999 0.000633357 5 6 -0.000861669 -0.001418291 0.000398007 6 6 0.000861669 0.001418291 -0.000398007 7 1 0.001446665 0.001181376 0.002305356 8 1 0.000749641 -0.000807244 0.000417025 9 1 0.001436694 -0.002874238 0.000446696 10 1 -0.000749641 0.000807244 -0.000417025 11 1 -0.001436694 0.002874238 -0.000446696 12 1 -0.001446665 -0.001181376 -0.002305356 13 1 0.001099616 0.001776862 0.000626254 14 1 0.002955378 0.000856348 0.001179644 15 1 -0.001099616 -0.001776862 -0.000626254 16 1 -0.002955378 -0.000856348 -0.001179644 ------------------------------------------------------------------- Cartesian Forces: Max 0.006870024 RMS 0.002348743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004843762 RMS 0.001850573 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= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53125060D-03 EMin= 2.34634113D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693782 RMS(Int)= 0.00282820 Iteration 2 RMS(Cart)= 0.00384256 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 ClnCor: largest displacement from symmetrization is 8.70D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R2 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R3 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R4 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R5 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R6 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R7 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R8 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R9 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R10 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R11 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R12 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R13 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R14 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R15 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 A1 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A2 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A3 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A4 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A5 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A6 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A7 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A8 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A9 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A10 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A11 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A12 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A13 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A14 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A15 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A16 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A17 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A18 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A19 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A20 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A21 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A22 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A23 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D2 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D3 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D4 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D5 1.54207 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D6 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D7 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D8 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D9 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D10 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D13 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D14 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D17 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D18 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D21 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D22 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D23 -1.54207 0.00108 0.00147 0.16575 0.16719 -1.37487 D24 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D25 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D26 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D27 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D28 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 D29 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.220880 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.921103 0.221042 0.178694 2 6 0 -0.582702 -0.485926 0.145556 3 6 0 0.582702 0.485926 -0.145556 4 6 0 1.921103 -0.221042 -0.178694 5 6 0 3.033029 0.254246 0.337905 6 6 0 -3.033029 -0.254246 -0.337905 7 1 0 -1.932361 1.171629 0.685160 8 1 0 -0.404217 -0.967308 1.104115 9 1 0 -0.601152 -1.261959 -0.613497 10 1 0 0.404217 0.967308 -1.104115 11 1 0 0.601152 1.261959 0.613497 12 1 0 1.932361 -1.171629 -0.685160 13 1 0 3.962591 -0.276890 0.263465 14 1 0 3.062355 1.195603 0.856298 15 1 0 -3.962591 0.276890 -0.263465 16 1 0 -3.062355 -1.195603 -0.856298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514008 0.000000 3 C 2.538571 1.545124 0.000000 4 C 3.884033 2.538571 1.514008 0.000000 5 C 4.956801 3.695723 2.508289 1.314973 0.000000 6 C 1.314973 2.508289 3.695723 4.956801 6.124733 7 H 1.077149 2.204595 2.736022 4.187476 5.061351 8 H 2.137644 1.087391 2.155824 2.758555 3.727457 9 H 2.137552 1.085693 2.162310 2.763030 4.051089 10 H 2.758555 2.155824 1.087391 2.137644 3.081968 11 H 2.763030 2.162310 1.085693 2.137552 2.646783 12 H 4.187476 2.736022 2.204595 1.077149 2.071534 13 H 5.905335 4.551625 3.488960 2.089569 1.073188 14 H 5.122867 4.076657 2.766953 2.092976 1.075055 15 H 2.089569 3.488960 4.551625 5.905335 7.021458 16 H 2.092976 2.766953 4.076657 5.122867 6.378236 6 7 8 9 10 6 C 0.000000 7 H 2.071534 0.000000 8 H 3.081968 2.661915 0.000000 9 H 2.646783 3.062838 1.753794 0.000000 10 H 3.727457 2.950059 3.045091 2.494214 0.000000 11 H 4.051089 2.536136 2.494214 3.053067 1.753794 12 H 5.061351 4.722785 2.950059 2.536136 2.661915 13 H 7.021458 6.084940 4.500265 4.750493 4.010029 14 H 6.378236 4.997704 4.093497 4.649860 3.310745 15 H 1.073188 2.412941 4.010029 3.713469 4.500265 16 H 1.075055 3.042493 3.310745 2.474040 4.093497 11 12 13 14 15 11 H 0.000000 12 H 3.062838 0.000000 13 H 3.713469 2.412941 0.000000 14 H 2.474040 3.042493 1.824860 0.000000 15 H 4.750493 6.084940 7.961963 7.172710 0.000000 16 H 4.649860 4.997704 7.172710 6.794330 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.921103 0.221042 0.178694 2 6 0 -0.582702 -0.485926 0.145556 3 6 0 0.582702 0.485926 -0.145556 4 6 0 1.921103 -0.221042 -0.178694 5 6 0 3.033029 0.254246 0.337905 6 6 0 -3.033029 -0.254246 -0.337905 7 1 0 -1.932361 1.171629 0.685160 8 1 0 -0.404217 -0.967308 1.104115 9 1 0 -0.601152 -1.261959 -0.613497 10 1 0 0.404217 0.967308 -1.104115 11 1 0 0.601152 1.261959 0.613497 12 1 0 1.932361 -1.171629 -0.685160 13 1 0 3.962591 -0.276890 0.263465 14 1 0 3.062355 1.195603 0.856298 15 1 0 -3.962591 0.276890 -0.263465 16 1 0 -3.062355 -1.195603 -0.856298 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869104 1.3081806 1.2699715 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 211.9260055499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=4687432. SCF Done: E(RHF) = -231.690495143 A.U. after 11 cycles Convg = 0.3797D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002308561 -0.000455710 0.001396976 2 6 -0.001297789 -0.000358523 -0.000399854 3 6 0.001297789 0.000358523 0.000399854 4 6 -0.002308561 0.000455710 -0.001396976 5 6 0.000996596 0.000062675 0.001516802 6 6 -0.000996596 -0.000062675 -0.001516802 7 1 -0.000292287 -0.000575346 0.000810379 8 1 0.000185053 0.000661493 -0.000199628 9 1 -0.000176059 -0.000446446 0.001057236 10 1 -0.000185053 -0.000661493 0.000199628 11 1 0.000176059 0.000446446 -0.001057236 12 1 0.000292287 0.000575346 -0.000810379 13 1 0.000094368 -0.000172560 0.000374644 14 1 0.000012311 -0.000202409 -0.000263085 15 1 -0.000094368 0.000172560 -0.000374644 16 1 -0.000012311 0.000202409 0.000263085 ------------------------------------------------------------------- Cartesian Forces: Max 0.002308561 RMS 0.000816023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001459756 RMS 0.000504084 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= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38465987D-03 EMin= 1.23155164D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845467 RMS(Int)= 0.03608748 Iteration 2 RMS(Cart)= 0.04752535 RMS(Int)= 0.00079846 Iteration 3 RMS(Cart)= 0.00110399 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003916 ClnCor: largest displacement from symmetrization is 1.46D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R2 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R3 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R4 2.91986 0.00102 -0.01196 0.01193 -0.00003 2.91984 R5 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R6 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R7 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R8 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R9 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R10 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R11 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R12 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R13 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R14 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R15 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 A1 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A2 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A3 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A4 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A5 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A6 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A7 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A8 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A9 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A10 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A11 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A12 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A13 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A14 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A15 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A16 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A17 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A18 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A19 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A20 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A21 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A22 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A23 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D2 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D3 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D4 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D5 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D6 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D7 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D8 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D9 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D10 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D13 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D14 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D17 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D18 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D21 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D22 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D23 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D24 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D25 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D26 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D27 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D28 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D29 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.388143 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.902458 0.186996 0.275175 2 6 0 -0.553992 -0.481923 0.240178 3 6 0 0.553992 0.481923 -0.240178 4 6 0 1.902458 -0.186996 -0.275175 5 6 0 2.971955 0.218849 0.376277 6 6 0 -2.971955 -0.218849 -0.376277 7 1 0 -1.955608 1.071024 0.890556 8 1 0 -0.299999 -0.836211 1.236950 9 1 0 -0.583917 -1.352630 -0.409101 10 1 0 0.299999 0.836211 -1.236950 11 1 0 0.583917 1.352630 0.409101 12 1 0 1.955608 -1.071024 -0.890556 13 1 0 3.909824 -0.299790 0.311250 14 1 0 2.963684 1.084969 1.013725 15 1 0 -3.909823 0.299790 -0.311250 16 1 0 -2.963684 -1.084969 -1.013725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505669 0.000000 3 C 2.527196 1.545111 0.000000 4 C 3.862660 2.527196 1.505669 0.000000 5 C 4.875566 3.597486 2.509137 1.316405 0.000000 6 C 1.316405 2.509137 3.597486 4.875566 6.007327 7 H 1.078436 2.190699 2.814906 4.222111 5.027083 8 H 2.130690 1.087928 2.156080 2.749331 3.543951 9 H 2.139447 1.086549 2.165400 2.749309 3.966181 10 H 2.749331 2.156080 1.087928 2.130690 3.181664 11 H 2.749309 2.165400 1.086549 2.139447 2.643721 12 H 4.222111 2.814906 2.190699 1.078436 2.074029 13 H 5.832742 4.468095 3.489520 2.094309 1.073691 14 H 5.003114 3.927794 2.782544 2.098894 1.075441 15 H 2.094309 3.489520 4.468095 5.832742 6.916510 16 H 2.098894 2.782544 3.927794 5.003114 6.234088 6 7 8 9 10 6 C 0.000000 7 H 2.074029 0.000000 8 H 3.181664 2.549230 0.000000 9 H 2.643721 3.073230 1.748365 0.000000 10 H 3.543951 3.109531 3.045845 2.501533 0.000000 11 H 3.966181 2.600056 2.501533 3.058059 1.748365 12 H 5.027083 4.801911 3.109531 2.600056 2.549230 13 H 6.916510 6.051282 4.343648 4.671304 4.088796 14 H 6.234088 4.920854 3.793730 4.533409 3.496088 15 H 1.073691 2.420350 4.088796 3.715067 4.343648 16 H 1.075441 3.048083 3.496088 2.469919 3.793730 11 12 13 14 15 11 H 0.000000 12 H 3.073230 0.000000 13 H 3.715067 2.420350 0.000000 14 H 2.469919 3.048083 1.818299 0.000000 15 H 4.671304 6.051282 7.867266 7.043945 0.000000 16 H 4.533409 4.920854 7.043945 6.629696 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.902458 0.186996 0.275175 2 6 0 -0.553992 -0.481923 0.240178 3 6 0 0.553992 0.481923 -0.240178 4 6 0 1.902458 -0.186996 -0.275175 5 6 0 2.971955 0.218849 0.376277 6 6 0 -2.971955 -0.218849 -0.376277 7 1 0 -1.955608 1.071024 0.890556 8 1 0 -0.299999 -0.836211 1.236950 9 1 0 -0.583917 -1.352630 -0.409101 10 1 0 0.299999 0.836211 -1.236950 11 1 0 0.583917 1.352630 0.409101 12 1 0 1.955608 -1.071024 -0.890556 13 1 0 3.909824 -0.299790 0.311250 14 1 0 2.963684 1.084969 1.013725 15 1 0 -3.909824 0.299790 -0.311250 16 1 0 -2.963684 -1.084969 -1.013725 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481260 1.3424842 1.3195702 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 212.7512940277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4687432. SCF Done: E(RHF) = -231.692174741 A.U. after 12 cycles Convg = 0.4318D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001650387 0.001886734 0.000339256 2 6 -0.000114130 -0.005334864 0.000986469 3 6 0.000114130 0.005334864 -0.000986469 4 6 0.001650387 -0.001886734 -0.000339256 5 6 0.000460218 -0.000057742 0.001742274 6 6 -0.000460218 0.000057742 -0.001742274 7 1 -0.000933995 -0.001066790 -0.000033918 8 1 0.000484011 0.001187760 -0.000688561 9 1 -0.000577232 0.001054526 0.000097704 10 1 -0.000484011 -0.001187760 0.000688561 11 1 0.000577232 -0.001054526 -0.000097704 12 1 0.000933995 0.001066790 0.000033918 13 1 -0.000569208 -0.000729046 -0.000622263 14 1 -0.001246823 0.000196568 -0.001186149 15 1 0.000569208 0.000729046 0.000622263 16 1 0.001246823 -0.000196568 0.001186149 ------------------------------------------------------------------- Cartesian Forces: Max 0.005334864 RMS 0.001427769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002317659 RMS 0.000813548 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11533905D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699700 RMS(Int)= 0.00211508 Iteration 2 RMS(Cart)= 0.00283417 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003401 ClnCor: largest displacement from symmetrization is 1.21D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R2 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R3 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R4 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R5 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R6 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R7 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R8 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R9 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R10 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R11 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R12 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R13 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R14 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R15 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 A1 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A2 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A3 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A4 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A5 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A6 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A7 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A8 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A9 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A10 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A11 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A12 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A13 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A14 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A15 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A16 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A17 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A18 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A19 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A20 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A21 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A22 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A23 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 2.13632 -0.00012 -0.08771 -0.05606 -0.14375 1.99257 D2 -2.04362 -0.00062 -0.08881 -0.06134 -0.15015 -2.19377 D3 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D4 -0.99880 -0.00015 -0.07976 -0.07028 -0.15004 -1.14883 D5 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D6 -3.12920 0.00002 -0.08247 -0.06151 -0.14399 3.00999 D7 3.13992 0.00006 0.00830 -0.01047 -0.00216 3.13776 D8 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D9 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D10 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D13 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D14 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D17 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D18 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -2.13632 0.00012 0.08771 0.05606 0.14375 -1.99257 D21 0.99880 0.00015 0.07976 0.07028 0.15004 1.14883 D22 2.04362 0.00062 0.08881 0.06134 0.15015 2.19377 D23 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D24 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D25 3.12920 -0.00002 0.08247 0.06151 0.14399 -3.00999 D26 -3.13992 -0.00006 -0.00830 0.01047 0.00216 -3.13776 D27 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D28 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D29 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.192257 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-3.346207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.894692 0.179774 0.318503 2 6 0 -0.538664 -0.477052 0.286130 3 6 0 0.538664 0.477052 -0.286130 4 6 0 1.894692 -0.179774 -0.318503 5 6 0 2.932936 0.192594 0.398765 6 6 0 -2.932936 -0.192594 -0.398765 7 1 0 -1.984921 1.015982 0.992294 8 1 0 -0.243448 -0.763802 1.291812 9 1 0 -0.575660 -1.381965 -0.312324 10 1 0 0.243448 0.763802 -1.291812 11 1 0 0.575660 1.381965 0.312324 12 1 0 1.984921 -1.015982 -0.992294 13 1 0 3.878661 -0.311110 0.332739 14 1 0 2.889960 1.028625 1.073111 15 1 0 -3.878661 0.311110 -0.332739 16 1 0 -2.889960 -1.028625 -1.073111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507077 0.000000 3 C 2.524912 1.548687 0.000000 4 C 3.859338 2.524912 1.507077 0.000000 5 C 4.828312 3.537389 2.506498 1.315706 0.000000 6 C 1.315706 2.506498 3.537389 4.828312 5.932359 7 H 1.077673 2.195330 2.879808 4.266078 5.021510 8 H 2.136416 1.086635 2.154372 2.739681 3.435353 9 H 2.139350 1.085533 2.167567 2.747351 3.910898 10 H 2.739681 2.154372 1.086635 2.136416 3.227642 11 H 2.747351 2.167567 1.085533 2.139350 2.641747 12 H 4.266078 2.879808 2.195330 1.077673 2.072301 13 H 5.794202 4.420687 3.487087 2.092247 1.073532 14 H 4.917609 3.826469 2.771346 2.094607 1.074960 15 H 2.092247 3.487087 4.420687 5.794202 6.851788 16 H 2.094607 2.771346 3.826469 4.917609 6.128941 6 7 8 9 10 6 C 0.000000 7 H 2.072301 0.000000 8 H 3.227642 2.508001 0.000000 9 H 2.641747 3.072164 1.750926 0.000000 10 H 3.435353 3.200995 3.040684 2.496928 0.000000 11 H 3.910898 2.674486 2.496928 3.058599 1.750926 12 H 5.021510 4.881302 3.200995 2.674486 2.508001 13 H 6.851788 6.047956 4.256353 4.626425 4.124242 14 H 6.128941 4.875567 3.616473 4.443072 3.559075 15 H 1.073532 2.416363 4.124242 3.711702 4.256353 16 H 1.074960 3.043914 3.559075 2.461632 3.616473 11 12 13 14 15 11 H 0.000000 12 H 3.072164 0.000000 13 H 3.711702 2.416363 0.000000 14 H 2.461632 3.043914 1.822243 0.000000 15 H 4.626425 6.047956 7.810637 6.950214 0.000000 16 H 4.443072 4.875567 6.950214 6.499694 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.894692 0.179774 0.318503 2 6 0 -0.538664 -0.477052 0.286130 3 6 0 0.538664 0.477052 -0.286130 4 6 0 1.894692 -0.179774 -0.318503 5 6 0 2.932936 0.192594 0.398765 6 6 0 -2.932936 -0.192594 -0.398765 7 1 0 -1.984921 1.015982 0.992294 8 1 0 -0.243448 -0.763802 1.291812 9 1 0 -0.575660 -1.381965 -0.312324 10 1 0 0.243448 0.763802 -1.291812 11 1 0 0.575660 1.381965 0.312324 12 1 0 1.984921 -1.015982 -0.992294 13 1 0 3.878661 -0.311110 0.332739 14 1 0 2.889960 1.028625 1.073111 15 1 0 -3.878661 0.311110 -0.332739 16 1 0 -2.889960 -1.028625 -1.073111 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220154 1.3653891 1.3484933 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.1938110878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4687432. SCF Done: E(RHF) = -231.692458173 A.U. after 11 cycles Convg = 0.3239D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000898480 0.000241786 0.001973293 2 6 -0.000217946 -0.002323732 0.000560664 3 6 0.000217946 0.002323732 -0.000560664 4 6 0.000898480 -0.000241786 -0.001973293 5 6 0.001056667 0.001043040 0.000086708 6 6 -0.001056667 -0.001043040 -0.000086708 7 1 -0.000021354 0.000105856 -0.000847966 8 1 -0.000192166 0.000411275 -0.000523248 9 1 -0.000212046 0.000605270 -0.000150986 10 1 0.000192166 -0.000411275 0.000523248 11 1 0.000212046 -0.000605270 0.000150986 12 1 0.000021354 -0.000105856 0.000847966 13 1 -0.000382395 -0.000624475 0.000234637 14 1 -0.000645421 -0.000260496 0.000009944 15 1 0.000382395 0.000624475 -0.000234637 16 1 0.000645421 0.000260496 -0.000009944 ------------------------------------------------------------------- Cartesian Forces: Max 0.002323732 RMS 0.000802435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002032713 RMS 0.000475292 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03234 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48892861D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86285 0.14356 -0.00641 Iteration 1 RMS(Cart)= 0.00877882 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 ClnCor: largest displacement from symmetrization is 3.29D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R2 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R3 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R4 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R5 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R6 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R7 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R8 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R9 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R10 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R11 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R12 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R13 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R14 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R15 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 A1 2.18336 -0.00084 0.00077 -0.00571 -0.00505 2.17831 A2 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A3 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A4 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A5 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A6 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A7 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A8 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A9 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A10 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A11 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A12 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A13 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A14 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A15 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A16 2.18336 -0.00084 0.00077 -0.00571 -0.00505 2.17831 A17 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A18 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A19 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A20 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A21 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A22 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A23 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D2 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D3 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D4 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D5 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96521 D6 3.00999 0.00039 0.01798 0.00427 0.02226 3.03225 D7 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D8 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D9 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D10 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D13 1.01051 0.00018 -0.00095 0.00518 0.00423 1.01475 D14 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D17 -1.01051 -0.00018 0.00095 -0.00518 -0.00423 -1.01475 D18 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D21 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D22 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D23 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D24 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D25 -3.00999 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D26 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D27 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D28 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D29 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.021702 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.021283D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895585 0.174574 0.329858 2 6 0 -0.536566 -0.480376 0.288627 3 6 0 0.536566 0.480376 -0.288627 4 6 0 1.895585 -0.174574 -0.329858 5 6 0 2.930557 0.196204 0.393821 6 6 0 -2.930557 -0.196204 -0.393821 7 1 0 -1.983160 1.020144 0.991241 8 1 0 -0.233611 -0.768072 1.290609 9 1 0 -0.576181 -1.381027 -0.314881 10 1 0 0.233611 0.768072 -1.290609 11 1 0 0.576181 1.381027 0.314881 12 1 0 1.983160 -1.020144 -0.991241 13 1 0 3.870488 -0.319706 0.344223 14 1 0 2.880517 1.030384 1.069683 15 1 0 -3.870488 0.319706 -0.344223 16 1 0 -2.880517 -1.030384 -1.069683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509170 0.000000 3 C 2.528122 1.551734 0.000000 4 C 3.863950 2.528122 1.509170 0.000000 5 C 4.826614 3.534086 2.505530 1.316189 0.000000 6 C 1.316189 2.505530 3.534086 4.826614 5.926805 7 H 1.077072 2.199514 2.877226 4.268175 5.018008 8 H 2.138641 1.085596 2.155407 2.740735 3.427245 9 H 2.139255 1.084879 2.168805 2.750524 3.909875 10 H 2.740735 2.155407 1.085596 2.138641 3.230767 11 H 2.750524 2.168805 1.084879 2.139255 2.636877 12 H 4.268175 2.877226 2.199514 1.077072 2.072548 13 H 5.787238 4.410332 3.486497 2.091815 1.073356 14 H 4.908249 3.816923 2.764349 2.093020 1.074779 15 H 2.091815 3.486497 4.410332 5.787238 6.842088 16 H 2.093020 2.764349 3.816923 4.908249 6.116776 6 7 8 9 10 6 C 0.000000 7 H 2.072548 0.000000 8 H 3.230767 2.519576 0.000000 9 H 2.636877 3.074275 1.752331 0.000000 10 H 3.427245 3.191309 3.039855 2.495282 0.000000 11 H 3.909875 2.671690 2.495282 3.058346 1.752331 12 H 5.018008 4.881056 3.191309 2.671690 2.519576 13 H 6.842088 6.039787 4.235599 4.618840 4.133136 14 H 6.116776 4.864321 3.602922 4.436292 3.556108 15 H 1.073356 2.415798 4.133136 3.707534 4.235599 16 H 1.074779 3.042585 3.556108 2.450029 3.602922 11 12 13 14 15 11 H 0.000000 12 H 3.074275 0.000000 13 H 3.707534 2.415798 0.000000 14 H 2.450029 3.042585 1.824576 0.000000 15 H 4.618840 6.039787 7.797789 6.933993 0.000000 16 H 4.436292 4.864321 6.933993 6.481757 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895585 0.174574 0.329858 2 6 0 -0.536566 -0.480376 0.288627 3 6 0 0.536566 0.480376 -0.288627 4 6 0 1.895585 -0.174574 -0.329858 5 6 0 2.930557 0.196204 0.393821 6 6 0 -2.930557 -0.196204 -0.393821 7 1 0 -1.983160 1.020144 0.991241 8 1 0 -0.233611 -0.768072 1.290609 9 1 0 -0.576181 -1.381027 -0.314881 10 1 0 0.233611 0.768072 -1.290609 11 1 0 0.576181 1.381027 0.314881 12 1 0 1.983160 -1.020144 -0.991241 13 1 0 3.870488 -0.319706 0.344223 14 1 0 2.880517 1.030384 1.069683 15 1 0 -3.870488 0.319706 -0.344223 16 1 0 -2.880517 -1.030384 -1.069683 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947183 1.3670196 1.3503301 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.1578633196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4687432. SCF Done: E(RHF) = -231.692520658 A.U. after 9 cycles Convg = 0.6841D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000313577 0.000515074 -0.000751749 2 6 -0.000378681 -0.000751343 0.000722130 3 6 0.000378681 0.000751343 -0.000722130 4 6 -0.000313577 -0.000515074 0.000751749 5 6 -0.000109946 -0.000162074 0.000290812 6 6 0.000109946 0.000162074 -0.000290812 7 1 -0.000037253 -0.000270349 0.000160814 8 1 0.000041332 -0.000057886 -0.000042489 9 1 -0.000134630 0.000112004 -0.000012624 10 1 -0.000041332 0.000057886 0.000042489 11 1 0.000134630 -0.000112004 0.000012624 12 1 0.000037253 0.000270349 -0.000160814 13 1 0.000114845 0.000174980 -0.000232285 14 1 -0.000002613 0.000061671 -0.000223091 15 1 -0.000114845 -0.000174980 0.000232285 16 1 0.000002613 -0.000061671 0.000223091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751749 RMS 0.000327264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552750 RMS 0.000150744 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3427D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94914294D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75798 0.28972 -0.14795 0.10025 Iteration 1 RMS(Cart)= 0.01253541 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008710 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256 ClnCor: largest displacement from symmetrization is 7.09D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R2 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R3 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R4 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R5 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R6 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R7 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R8 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R9 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R10 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R11 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R12 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R13 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R14 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R15 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 A1 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A2 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A3 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A4 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A5 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A6 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A7 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A8 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A9 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A10 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A11 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A12 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A13 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A14 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A15 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A16 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A17 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A18 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A19 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A20 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A21 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A22 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A23 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D2 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D3 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D4 -1.13043 -0.00012 0.01513 -0.00144 0.01369 -1.11674 D5 0.96521 -0.00012 0.01548 -0.00034 0.01515 0.98036 D6 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D7 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D8 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D9 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D10 3.13457 0.00032 0.00762 -0.00052 0.00710 -3.14151 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D13 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D14 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D17 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D18 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D21 1.13043 0.00012 -0.01513 0.00144 -0.01369 1.11674 D22 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D23 -0.96521 0.00012 -0.01548 0.00034 -0.01515 -0.98036 D24 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D25 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D26 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D27 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D28 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D29 -3.13457 -0.00032 -0.00762 0.00052 -0.00710 3.14151 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.028994 0.001800 NO RMS Displacement 0.012524 0.001200 NO Predicted change in Energy=-1.467903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897135 0.179423 0.320491 2 6 0 -0.540520 -0.480760 0.281831 3 6 0 0.540520 0.480760 -0.281831 4 6 0 1.897135 -0.179423 -0.320491 5 6 0 2.936868 0.198620 0.392645 6 6 0 -2.936868 -0.198620 -0.392645 7 1 0 -1.981708 1.028027 0.978061 8 1 0 -0.244907 -0.779151 1.282820 9 1 0 -0.581928 -1.375379 -0.330224 10 1 0 0.244907 0.779151 -1.282820 11 1 0 0.581928 1.375379 0.330224 12 1 0 1.981708 -1.028027 -0.978061 13 1 0 3.877982 -0.314729 0.338539 14 1 0 2.890857 1.040160 1.059403 15 1 0 -3.877982 0.314729 -0.338539 16 1 0 -2.890857 -1.040160 -1.059403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509219 0.000000 3 C 2.528983 1.552702 0.000000 4 C 3.864727 2.528983 1.509219 0.000000 5 C 4.834580 3.544865 2.505396 1.316254 0.000000 6 C 1.316254 2.505396 3.544865 4.834580 5.939298 7 H 1.076884 2.199590 2.872013 4.264926 5.022253 8 H 2.138877 1.085543 2.156944 2.742011 3.445598 9 H 2.137898 1.084744 2.169674 2.752483 3.921982 10 H 2.742011 2.156944 1.085543 2.138877 3.223485 11 H 2.752483 2.169674 1.084744 2.137898 2.633325 12 H 4.264926 2.872013 2.199590 1.076884 2.072638 13 H 5.796248 4.421984 3.486591 2.091981 1.073382 14 H 4.920541 3.833036 2.763317 2.092600 1.074650 15 H 2.091981 3.486591 4.421984 5.796248 6.854947 16 H 2.092600 2.763317 3.833036 4.920541 6.132324 6 7 8 9 10 6 C 0.000000 7 H 2.072638 0.000000 8 H 3.223485 2.524925 0.000000 9 H 2.633325 3.073655 1.752422 0.000000 10 H 3.445598 3.182976 3.041502 2.496617 0.000000 11 H 3.921982 2.666942 2.496617 3.058991 1.752422 12 H 5.022253 4.874673 3.182976 2.666942 2.524925 13 H 6.854947 6.045490 4.255064 4.632820 4.126089 14 H 6.132324 4.873259 3.632193 4.452654 3.543329 15 H 1.073382 2.416213 4.126089 3.704120 4.255064 16 H 1.074650 3.042237 3.543329 2.444427 3.632193 11 12 13 14 15 11 H 0.000000 12 H 3.073655 0.000000 13 H 3.704120 2.416213 0.000000 14 H 2.444427 3.042237 1.824770 0.000000 15 H 4.632820 6.045490 7.810866 6.949653 0.000000 16 H 4.452654 4.873259 6.949653 6.499637 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897135 0.179423 0.320491 2 6 0 -0.540520 -0.480760 0.281831 3 6 0 0.540520 0.480760 -0.281831 4 6 0 1.897135 -0.179423 -0.320491 5 6 0 2.936868 0.198620 0.392645 6 6 0 -2.936868 -0.198620 -0.392645 7 1 0 -1.981708 1.028027 0.978061 8 1 0 -0.244907 -0.779151 1.282820 9 1 0 -0.581928 -1.375379 -0.330224 10 1 0 0.244907 0.779151 -1.282820 11 1 0 0.581928 1.375379 0.330224 12 1 0 1.981708 -1.028027 -0.978061 13 1 0 3.877982 -0.314729 0.338539 14 1 0 2.890857 1.040160 1.059403 15 1 0 -3.877982 0.314729 -0.338539 16 1 0 -2.890857 -1.040160 -1.059403 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364386 1.3627374 1.3452944 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.0628408615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4687432. SCF Done: E(RHF) = -231.692534467 A.U. after 9 cycles Convg = 0.9642D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010525 -0.000158546 -0.000126852 2 6 -0.000243952 0.000044393 -0.000020151 3 6 0.000243952 -0.000044393 0.000020151 4 6 -0.000010525 0.000158546 0.000126852 5 6 -0.000119434 -0.000096189 -0.000047040 6 6 0.000119434 0.000096189 0.000047040 7 1 0.000023662 0.000012497 0.000036324 8 1 0.000062631 0.000061877 0.000023525 9 1 0.000035095 -0.000011097 -0.000020963 10 1 -0.000062631 -0.000061877 -0.000023525 11 1 -0.000035095 0.000011097 0.000020963 12 1 -0.000023662 -0.000012497 -0.000036324 13 1 0.000005278 0.000020415 -0.000010300 14 1 0.000013575 -0.000001677 -0.000004189 15 1 -0.000005278 -0.000020415 0.000010300 16 1 -0.000013575 0.000001677 0.000004189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243952 RMS 0.000076879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151892 RMS 0.000044176 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2684D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18188804D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83866 0.11383 0.06681 -0.02055 0.00125 Iteration 1 RMS(Cart)= 0.00325261 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 1.96D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R2 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R3 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R4 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R5 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R6 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R7 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R8 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R9 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R10 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R11 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R12 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R13 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 A1 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A2 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A3 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A4 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A5 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A6 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A7 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A8 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A9 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A10 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A11 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A12 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A13 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A14 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A15 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A16 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A17 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A18 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A19 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A20 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A21 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A22 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A23 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D2 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D3 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D4 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D5 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D6 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D7 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D8 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D9 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D10 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D13 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D14 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D17 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D18 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D21 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D22 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D23 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D24 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D25 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D26 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D27 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D28 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D29 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007685 0.001800 NO RMS Displacement 0.003253 0.001200 NO Predicted change in Energy=-8.076343D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.896542 0.178608 0.322095 2 6 0 -0.539787 -0.480595 0.283580 3 6 0 0.539787 0.480595 -0.283580 4 6 0 1.896542 -0.178608 -0.322095 5 6 0 2.935119 0.197567 0.393483 6 6 0 -2.935119 -0.197567 -0.393483 7 1 0 -1.982051 1.025569 0.981723 8 1 0 -0.242352 -0.775680 1.285027 9 1 0 -0.580703 -1.376849 -0.326157 10 1 0 0.242352 0.775680 -1.285027 11 1 0 0.580703 1.376849 0.326157 12 1 0 1.982051 -1.025569 -0.981723 13 1 0 3.876466 -0.315325 0.339155 14 1 0 2.888216 1.037454 1.062253 15 1 0 -3.876466 0.315325 -0.339155 16 1 0 -2.888216 -1.037454 -1.062253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508912 0.000000 3 C 2.528584 1.552751 0.000000 4 C 3.863944 2.528584 1.508912 0.000000 5 C 4.832225 3.542168 2.505221 1.316131 0.000000 6 C 1.316131 2.505221 3.542168 4.832225 5.935919 7 H 1.076924 2.199104 2.873614 4.265380 5.020973 8 H 2.138749 1.085559 2.156500 2.741204 3.440695 9 H 2.138014 1.084769 2.169656 2.751825 3.918887 10 H 2.741204 2.156500 1.085559 2.138749 3.225307 11 H 2.751825 2.169656 1.084769 2.138014 2.634105 12 H 4.265380 2.873614 2.199104 1.076924 2.072580 13 H 5.794125 4.419694 3.486361 2.091899 1.073380 14 H 4.917251 3.829101 2.763418 2.092521 1.074646 15 H 2.091899 3.486361 4.419694 5.794125 6.851884 16 H 2.092521 2.763418 3.829101 4.917251 6.128269 6 7 8 9 10 6 C 0.000000 7 H 2.072580 0.000000 8 H 3.225307 2.522508 0.000000 9 H 2.634105 3.073424 1.752655 0.000000 10 H 3.440695 3.185681 3.040860 2.496043 0.000000 11 H 3.918887 2.668497 2.496043 3.058959 1.752655 12 H 5.020973 4.876104 3.185681 2.668497 2.522508 13 H 6.851884 6.044263 4.251030 4.629885 4.127353 14 H 6.128269 4.870948 3.624574 4.448589 3.546667 15 H 1.073380 2.416189 4.127353 3.704818 4.251030 16 H 1.074646 3.042209 3.546667 2.445740 3.624574 11 12 13 14 15 11 H 0.000000 12 H 3.073424 0.000000 13 H 3.704818 2.416189 0.000000 14 H 2.445740 3.042209 1.824698 0.000000 15 H 4.629885 6.044263 7.808059 6.945959 0.000000 16 H 4.448589 4.870948 6.945959 6.495071 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.896542 0.178608 0.322095 2 6 0 -0.539787 -0.480595 0.283580 3 6 0 0.539787 0.480595 -0.283580 4 6 0 1.896542 -0.178608 -0.322095 5 6 0 2.935119 0.197567 0.393483 6 6 0 -2.935119 -0.197567 -0.393483 7 1 0 -1.982051 1.025569 0.981723 8 1 0 -0.242352 -0.775680 1.285027 9 1 0 -0.580703 -1.376849 -0.326157 10 1 0 0.242352 0.775680 -1.285027 11 1 0 0.580703 1.376849 0.326157 12 1 0 1.982051 -1.025569 -0.981723 13 1 0 3.876466 -0.315325 0.339155 14 1 0 2.888216 1.037454 1.062253 15 1 0 -3.876466 0.315325 -0.339155 16 1 0 -2.888216 -1.037454 -1.062253 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053278 1.3639168 1.3466842 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.0977079406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4687432. SCF Done: E(RHF) = -231.692535279 A.U. after 9 cycles Convg = 0.3298D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027695 0.000001471 -0.000001601 2 6 -0.000067757 -0.000028568 0.000032596 3 6 0.000067757 0.000028568 -0.000032596 4 6 -0.000027695 -0.000001471 0.000001601 5 6 0.000026914 0.000000696 -0.000001478 6 6 -0.000026914 -0.000000696 0.000001478 7 1 -0.000003238 0.000002262 0.000009510 8 1 0.000002793 -0.000001979 -0.000001507 9 1 0.000019029 0.000005750 0.000000384 10 1 -0.000002793 0.000001979 0.000001507 11 1 -0.000019029 -0.000005750 -0.000000384 12 1 0.000003238 -0.000002262 -0.000009510 13 1 -0.000003628 -0.000001978 0.000006327 14 1 0.000002414 0.000005240 0.000003084 15 1 0.000003628 0.000001978 -0.000006327 16 1 -0.000002414 -0.000005240 -0.000003084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067757 RMS 0.000018912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059776 RMS 0.000010275 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23419 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52199008D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99732 0.00085 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017127 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 9.44D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R2 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R3 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R4 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R5 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R6 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R7 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R8 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R9 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R10 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R11 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R12 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R13 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 A1 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A2 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A3 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A4 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A5 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A6 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A7 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A8 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A9 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A10 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A11 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A12 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A13 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A14 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A15 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A16 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A17 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A18 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A19 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A20 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A21 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A22 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A23 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D2 -2.18560 0.00000 -0.00024 -0.00002 -0.00027 -2.18587 D3 -0.11820 0.00001 -0.00023 0.00006 -0.00016 -0.11836 D4 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D5 0.97417 0.00000 -0.00023 -0.00017 -0.00039 0.97377 D6 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D7 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D8 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D9 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D10 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D13 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D14 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D17 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D18 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D21 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D22 2.18560 0.00000 0.00024 0.00002 0.00027 2.18587 D23 -0.97417 0.00000 0.00023 0.00017 0.00039 -0.97377 D24 0.11820 -0.00001 0.00023 -0.00006 0.00016 0.11836 D25 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D26 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D27 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D28 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D29 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000431 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036804D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3161 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0769 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5528 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0856 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0848 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5089 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0856 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0848 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3161 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0769 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0734 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0746 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.8058 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.5065 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.6797 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.3488 -DE/DX = 0.0 ! ! A5 A(1,2,8) 109.9726 -DE/DX = 0.0 ! ! A6 A(1,2,9) 109.9612 -DE/DX = 0.0 ! ! A7 A(3,2,8) 108.3445 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.4122 -DE/DX = 0.0 ! ! A9 A(8,2,9) 107.715 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.3488 -DE/DX = 0.0 ! ! A11 A(2,3,10) 108.3445 -DE/DX = 0.0 ! ! A12 A(2,3,11) 109.4122 -DE/DX = 0.0 ! ! A13 A(4,3,10) 109.9726 -DE/DX = 0.0 ! ! A14 A(4,3,11) 109.9612 -DE/DX = 0.0 ! ! A15 A(10,3,11) 107.715 -DE/DX = 0.0 ! ! A16 A(3,4,5) 124.8058 -DE/DX = 0.0 ! ! A17 A(3,4,12) 115.5065 -DE/DX = 0.0 ! ! A18 A(5,4,12) 119.6797 -DE/DX = 0.0 ! ! A19 A(4,5,13) 121.8675 -DE/DX = 0.0 ! ! A20 A(4,5,14) 121.8227 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.3095 -DE/DX = 0.0 ! ! A22 A(1,6,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(1,6,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -125.2258 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -6.7722 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -64.2899 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 55.8156 -DE/DX = 0.0 ! ! D6 D(7,1,2,9) 174.2691 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -179.1081 -DE/DX = 0.0 ! ! D8 D(2,1,6,16) 1.0921 -DE/DX = 0.0 ! ! D9 D(7,1,6,15) -0.1899 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -179.9897 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -58.9374 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) 58.2398 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 58.9374 -DE/DX = 0.0 ! ! D15 D(8,2,3,10) 180.0 -DE/DX = 0.0 ! ! D16 D(8,2,3,11) -62.8228 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -58.2398 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) 62.8228 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -114.6688 -DE/DX = 0.0 ! ! D21 D(2,3,4,12) 64.2899 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 125.2258 -DE/DX = 0.0 ! ! D23 D(10,3,4,12) -55.8156 -DE/DX = 0.0 ! ! D24 D(11,3,4,5) 6.7722 -DE/DX = 0.0 ! ! D25 D(11,3,4,12) -174.2691 -DE/DX = 0.0 ! ! D26 D(3,4,5,13) 179.1081 -DE/DX = 0.0 ! ! D27 D(3,4,5,14) -1.0921 -DE/DX = 0.0 ! ! D28 D(12,4,5,13) 0.1899 -DE/DX = 0.0 ! ! D29 D(12,4,5,14) 179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.896542 0.178608 0.322095 2 6 0 -0.539787 -0.480595 0.283580 3 6 0 0.539787 0.480595 -0.283580 4 6 0 1.896542 -0.178608 -0.322095 5 6 0 2.935119 0.197567 0.393483 6 6 0 -2.935119 -0.197567 -0.393483 7 1 0 -1.982051 1.025569 0.981723 8 1 0 -0.242352 -0.775680 1.285027 9 1 0 -0.580703 -1.376849 -0.326157 10 1 0 0.242352 0.775680 -1.285027 11 1 0 0.580703 1.376849 0.326157 12 1 0 1.982051 -1.025569 -0.981723 13 1 0 3.876466 -0.315325 0.339155 14 1 0 2.888216 1.037454 1.062253 15 1 0 -3.876466 0.315325 -0.339155 16 1 0 -2.888216 -1.037454 -1.062253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508912 0.000000 3 C 2.528584 1.552751 0.000000 4 C 3.863944 2.528584 1.508912 0.000000 5 C 4.832225 3.542168 2.505221 1.316131 0.000000 6 C 1.316131 2.505221 3.542168 4.832225 5.935919 7 H 1.076924 2.199104 2.873614 4.265380 5.020973 8 H 2.138749 1.085559 2.156500 2.741204 3.440695 9 H 2.138014 1.084769 2.169656 2.751825 3.918887 10 H 2.741204 2.156500 1.085559 2.138749 3.225307 11 H 2.751825 2.169656 1.084769 2.138014 2.634105 12 H 4.265380 2.873614 2.199104 1.076924 2.072580 13 H 5.794125 4.419694 3.486361 2.091899 1.073380 14 H 4.917251 3.829101 2.763418 2.092521 1.074646 15 H 2.091899 3.486361 4.419694 5.794125 6.851884 16 H 2.092521 2.763418 3.829101 4.917251 6.128269 6 7 8 9 10 6 C 0.000000 7 H 2.072580 0.000000 8 H 3.225307 2.522508 0.000000 9 H 2.634105 3.073424 1.752655 0.000000 10 H 3.440695 3.185681 3.040860 2.496043 0.000000 11 H 3.918887 2.668497 2.496043 3.058959 1.752655 12 H 5.020973 4.876104 3.185681 2.668497 2.522508 13 H 6.851884 6.044263 4.251030 4.629885 4.127353 14 H 6.128269 4.870948 3.624574 4.448589 3.546667 15 H 1.073380 2.416189 4.127353 3.704818 4.251030 16 H 1.074646 3.042209 3.546667 2.445740 3.624574 11 12 13 14 15 11 H 0.000000 12 H 3.073424 0.000000 13 H 3.704818 2.416189 0.000000 14 H 2.445740 3.042209 1.824698 0.000000 15 H 4.629885 6.044263 7.808059 6.945959 0.000000 16 H 4.448589 4.870948 6.945959 6.495071 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.896542 0.178608 0.322095 2 6 0 -0.539787 -0.480595 0.283580 3 6 0 0.539787 0.480595 -0.283580 4 6 0 1.896542 -0.178608 -0.322095 5 6 0 2.935119 0.197567 0.393483 6 6 0 -2.935119 -0.197567 -0.393483 7 1 0 -1.982051 1.025569 0.981723 8 1 0 -0.242352 -0.775680 1.285027 9 1 0 -0.580703 -1.376849 -0.326157 10 1 0 0.242352 0.775680 -1.285027 11 1 0 0.580703 1.376849 0.326157 12 1 0 1.982051 -1.025569 -0.981723 13 1 0 3.876466 -0.315325 0.339155 14 1 0 2.888216 1.037454 1.062253 15 1 0 -3.876466 0.315325 -0.339155 16 1 0 -2.888216 -1.037454 -1.062253 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053278 1.3639168 1.3466842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268853 0.273842 -0.082180 0.004460 -0.000055 0.544571 2 C 0.273842 5.462989 0.234554 -0.082180 0.000763 -0.080102 3 C -0.082180 0.234554 5.462989 0.273842 -0.080102 0.000763 4 C 0.004460 -0.082180 0.273842 5.268853 0.544571 -0.000055 5 C -0.000055 0.000763 -0.080102 0.544571 5.195556 0.000000 6 C 0.544571 -0.080102 0.000763 -0.000055 0.000000 5.195556 7 H 0.398238 -0.040147 -0.000137 -0.000032 0.000002 -0.040980 8 H -0.045509 0.382656 -0.049134 0.000959 0.000918 0.000950 9 H -0.049643 0.391661 -0.043498 -0.000107 0.000182 0.001785 10 H 0.000959 -0.049134 0.382656 -0.045509 0.000950 0.000918 11 H -0.000107 -0.043498 0.391661 -0.049643 0.001785 0.000182 12 H -0.000032 -0.000137 -0.040147 0.398238 -0.040980 0.000002 13 H 0.000001 -0.000070 0.002628 -0.051141 0.396010 0.000000 14 H -0.000001 0.000056 -0.001951 -0.054808 0.399805 0.000000 15 H -0.051141 0.002628 -0.000070 0.000001 0.000000 0.396010 16 H -0.054808 -0.001951 0.000056 -0.000001 0.000000 0.399805 7 8 9 10 11 12 1 C 0.398238 -0.045509 -0.049643 0.000959 -0.000107 -0.000032 2 C -0.040147 0.382656 0.391661 -0.049134 -0.043498 -0.000137 3 C -0.000137 -0.049134 -0.043498 0.382656 0.391661 -0.040147 4 C -0.000032 0.000959 -0.000107 -0.045509 -0.049643 0.398238 5 C 0.000002 0.000918 0.000182 0.000950 0.001785 -0.040980 6 C -0.040980 0.000950 0.001785 0.000918 0.000182 0.000002 7 H 0.459301 -0.000553 0.002211 0.000209 0.001403 0.000000 8 H -0.000553 0.500985 -0.022574 0.003368 -0.001045 0.000209 9 H 0.002211 -0.022574 0.499274 -0.001045 0.002813 0.001403 10 H 0.000209 0.003368 -0.001045 0.500985 -0.022574 -0.000553 11 H 0.001403 -0.001045 0.002813 -0.022574 0.499274 0.002211 12 H 0.000000 0.000209 0.001403 -0.000553 0.002211 0.459301 13 H 0.000000 -0.000010 0.000000 -0.000059 0.000055 -0.002115 14 H 0.000000 0.000062 0.000003 0.000058 0.002263 0.002310 15 H -0.002115 -0.000059 0.000055 -0.000010 0.000000 0.000000 16 H 0.002310 0.000058 0.002263 0.000062 0.000003 0.000000 13 14 15 16 1 C 0.000001 -0.000001 -0.051141 -0.054808 2 C -0.000070 0.000056 0.002628 -0.001951 3 C 0.002628 -0.001951 -0.000070 0.000056 4 C -0.051141 -0.054808 0.000001 -0.000001 5 C 0.396010 0.399805 0.000000 0.000000 6 C 0.000000 0.000000 0.396010 0.399805 7 H 0.000000 0.000000 -0.002115 0.002310 8 H -0.000010 0.000062 -0.000059 0.000058 9 H 0.000000 0.000003 0.000055 0.002263 10 H -0.000059 0.000058 -0.000010 0.000062 11 H 0.000055 0.002263 0.000000 0.000003 12 H -0.002115 0.002310 0.000000 0.000000 13 H 0.466151 -0.021668 0.000000 0.000000 14 H -0.021668 0.469531 0.000000 0.000000 15 H 0.000000 0.000000 0.466151 -0.021668 16 H 0.000000 0.000000 -0.021668 0.469531 Mulliken atomic charges: 1 1 C -0.207448 2 C -0.451931 3 C -0.451931 4 C -0.207448 5 C -0.419405 6 C -0.419405 7 H 0.220290 8 H 0.228721 9 H 0.215216 10 H 0.228721 11 H 0.215216 12 H 0.220290 13 H 0.210218 14 H 0.204339 15 H 0.210218 16 H 0.204339 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012842 2 C -0.007994 3 C -0.007994 4 C 0.012842 5 C -0.004848 6 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9394 YY= -38.7593 ZZ= -39.4883 XY= -1.1250 XZ= 1.2185 YZ= 2.9203 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1229 YY= 0.3030 ZZ= -0.4260 XY= -1.1250 XZ= 1.2185 YZ= 2.9203 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.5495 YYYY= -98.3861 ZZZZ= -94.8901 XXXY= -44.6805 XXXZ= 4.5568 YYYX= -19.2635 YYYZ= -0.2670 ZZZX= -23.4368 ZZZY= -3.5369 XXYY= -196.9853 XXZZ= -203.1337 YYZZ= -29.5320 XXYZ= 15.8733 YYXZ= -6.0478 ZZXY= -4.7426 N-N= 2.130977079406D+02 E-N=-9.643706277239D+02 KE= 2.312831654828D+02 Symmetry AG KE= 1.171603307195D+02 Symmetry AU KE= 1.141228347633D+02 1|1|UNPC-CHWS-LAP86|FOpt|RHF|3-21G|C6H10|JS4310|22-Oct-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,-1.8965417,0.178 6076208,0.3220948027|C,-0.5397871564,-0.4805947456,0.2835800169|C,0.53 9787159,0.4805947456,-0.2835800186|C,1.8965417026,-0.1786076208,-0.322 0948045|C,2.9351187382,0.1975674967,0.3934826128|C,-2.9351187356,-0.19 75674967,-0.3934826145|H,-1.9820513473,1.0255689592,0.9817226041|H,-0. 2423515497,-0.7756801981,1.2850265036|H,-0.580703399,-1.3768485796,-0. 3261573141|H,0.2423515523,0.7756801981,-1.2850265054|H,0.5807034016,1. 3768485796,0.3261573124|H,1.9820513499,-1.0255689592,-0.9817226058|H,3 .8764661051,-0.3153254174,0.3391547541|H,2.8882163423,1.0374543184,1.0 622533519|H,-3.8764661025,0.3153254174,-0.3391547559|H,-2.8882163397,- 1.0374543184,-1.0622533536||Version=EM64W-G09RevC.01|State=1-AG|HF=-23 1.6925353|RMSD=3.298e-009|RMSF=1.891e-005|Dipole=0.,0.,0.|Quadrupole=0 .0913978,0.22531,-0.3167079,-0.8363841,0.9059114,2.1711355|PG=CI [X(C6 H10)]||@ KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 18:15:35 2012.