Entering Link 1 = C:\G09W\l1.exe PID= 3920. 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 31-Jan-2013 ****************************************** %mem=250MB %chk=H:\homework\lab\3rd year\Computational\Mod 3\anti1.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; ----------------------- anti1_1,5-hexadiene_opt ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.24861 0.32983 0.02122 C 1.29001 0.29215 -0.03192 H -0.64759 -0.28195 -0.76073 H -0.58193 -0.0397 0.96845 H 1.62333 0.66168 -0.97915 H 1.68898 0.90393 0.75003 C -0.73328 1.77985 -0.16351 C -1.50251 2.36489 0.78653 H -0.5234 2.30389 -1.07249 H -1.86785 3.36001 0.64109 H -1.74452 1.83167 1.68209 C 1.77467 -1.15788 0.15282 C 2.61849 -1.46774 1.16698 H 1.50325 -1.90901 -0.55924 H 2.98235 -2.46832 1.27344 H 2.92086 -0.7118 1.86127 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(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0672 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0868 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6996 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.0672 estimate D2E/DX2 ! ! A20 A(2,12,14) 120.0868 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6996 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -122.2049 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 62.2049 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 117.7951 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -57.7951 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -2.2049 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -177.7951 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -122.2049 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 62.2049 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 117.7951 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -57.7951 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -2.2049 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -177.7951 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -177.8036 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 2.1964 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -2.1964 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 177.8036 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -177.8036 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 2.1964 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -2.1964 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 177.8036 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248613 0.329828 0.021223 2 6 0 1.290009 0.292149 -0.031919 3 1 0 -0.647588 -0.281948 -0.760728 4 1 0 -0.581932 -0.039702 0.968454 5 1 0 1.623328 0.661679 -0.979150 6 1 0 1.688984 0.903926 0.750033 7 6 0 -0.733278 1.779853 -0.163513 8 6 0 -1.502511 2.364885 0.786531 9 1 0 -0.523401 2.303886 -1.072491 10 1 0 -1.867851 3.360010 0.641086 11 1 0 -1.744520 1.831674 1.682086 12 6 0 1.774674 -1.157876 0.152818 13 6 0 2.618487 -1.467735 1.166984 14 1 0 1.503247 -1.909005 -0.559244 15 1 0 2.982346 -2.468322 1.273437 16 1 0 2.920861 -0.711799 1.861267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 2.468846 3.024610 0.000000 6 H 2.148263 1.070000 3.024610 2.468846 1.747303 7 C 1.540000 2.514809 2.148263 2.148263 2.732978 8 C 2.509864 3.572711 3.182866 2.581201 3.973589 9 H 2.273461 2.901435 2.607519 3.108261 2.704441 10 H 3.491155 4.453850 4.088763 3.649492 4.700477 11 H 2.692906 3.810028 3.411452 2.315800 4.448985 12 C 2.514809 1.540000 2.732978 2.732978 2.148263 13 C 3.572711 2.509864 3.973589 3.510182 3.182866 14 H 2.901435 2.273461 2.704441 3.190004 2.607519 15 H 4.453850 3.491155 4.700477 4.323805 4.088763 16 H 3.810028 2.692906 4.448985 3.676736 3.411452 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 C 3.510182 1.355200 0.000000 9 H 3.190005 1.070000 2.101985 0.000000 10 H 4.323805 2.105120 1.070000 2.420597 0.000000 11 H 3.676736 2.105120 1.070000 3.049887 1.853294 12 C 2.148263 3.875582 4.852976 4.332011 5.823889 13 C 2.581201 4.852976 5.640598 5.395538 6.611423 14 H 3.108261 4.332011 5.395538 4.703102 6.369271 15 H 3.649492 5.823889 6.611423 6.369271 7.608793 16 H 2.315800 4.864236 5.494294 5.437300 6.403142 11 12 13 14 15 11 H 0.000000 12 C 4.864236 0.000000 13 C 5.494294 1.355200 0.000000 14 H 5.437300 1.070000 2.101985 0.000000 15 H 6.403142 2.105120 1.070000 2.420597 0.000000 16 H 5.316685 2.105120 1.070000 3.049887 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360261 0.680524 -0.343640 2 6 0 0.360261 -0.680524 -0.343640 3 1 0 -0.972924 0.759749 -1.217291 4 1 0 -0.972924 0.759749 0.530012 5 1 0 0.972924 -0.759749 -1.217291 6 1 0 0.972924 -0.759749 0.530012 7 6 0 0.682773 1.813520 -0.343640 8 6 0 0.682773 2.736404 0.648757 9 1 0 1.363703 1.915752 -1.162653 10 1 0 1.385330 3.543204 0.629057 11 1 0 -0.019784 2.658269 1.452006 12 6 0 -0.682773 -1.813520 -0.343640 13 6 0 -0.682773 -2.736404 0.648757 14 1 0 -1.363703 -1.915752 -1.162653 15 1 0 -1.385330 -3.543204 0.629057 16 1 0 0.019784 -2.658269 1.452006 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8802249 1.4197832 1.3748095 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 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 212.1601951950 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.683749349 A.U. after 11 cycles Convg = 0.8331D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17754 -11.17733 -11.16573 -11.16553 -11.16046 Alpha occ. eigenvalues -- -11.16046 -1.09358 -1.04174 -0.97026 -0.85797 Alpha occ. eigenvalues -- -0.76526 -0.75700 -0.65900 -0.63273 -0.59896 Alpha occ. eigenvalues -- -0.58679 -0.54939 -0.51254 -0.51213 -0.49489 Alpha occ. eigenvalues -- -0.45903 -0.36316 -0.34392 Alpha virt. eigenvalues -- 0.17844 0.18638 0.28395 0.29762 0.30253 Alpha virt. eigenvalues -- 0.30832 0.33208 0.36074 0.36937 0.37050 Alpha virt. eigenvalues -- 0.38994 0.39008 0.43718 0.49689 0.51517 Alpha virt. eigenvalues -- 0.58158 0.58648 0.87224 0.90260 0.95456 Alpha virt. eigenvalues -- 0.96276 0.97170 0.99246 0.99657 1.02474 Alpha virt. eigenvalues -- 1.07786 1.09806 1.10204 1.10586 1.12963 Alpha virt. eigenvalues -- 1.16570 1.19598 1.29587 1.32212 1.35317 Alpha virt. eigenvalues -- 1.37894 1.39252 1.39333 1.40887 1.41544 Alpha virt. eigenvalues -- 1.45420 1.46827 1.62311 1.64744 1.70608 Alpha virt. eigenvalues -- 1.75566 1.79523 1.99837 2.12094 2.21676 Alpha virt. eigenvalues -- 2.51768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464360 0.223527 0.385137 0.391325 -0.049683 -0.044221 2 C 0.223527 5.464360 -0.049683 -0.044221 0.385137 0.391325 3 H 0.385137 -0.049683 0.505314 -0.021394 -0.001090 0.003171 4 H 0.391325 -0.044221 -0.021394 0.479626 0.003171 -0.000863 5 H -0.049683 0.385137 -0.001090 0.003171 0.505314 -0.021394 6 H -0.044221 0.391325 0.003171 -0.000863 -0.021394 0.479626 7 C 0.280333 -0.086914 -0.046240 -0.044985 -0.000129 0.000451 8 C -0.083526 0.001749 0.000599 0.001078 0.000123 0.000750 9 H -0.031711 -0.000295 0.000099 0.001646 0.001157 0.000226 10 H 0.002706 -0.000075 -0.000064 0.000096 0.000001 -0.000008 11 H -0.001923 0.000069 0.000099 0.002108 0.000001 0.000046 12 C -0.086914 0.280333 -0.000129 0.000451 -0.046240 -0.044985 13 C 0.001749 -0.083526 0.000123 0.000750 0.000599 0.001078 14 H -0.000295 -0.031711 0.001157 0.000226 0.000099 0.001646 15 H -0.000075 0.002706 0.000001 -0.000008 -0.000064 0.000096 16 H 0.000069 -0.001923 0.000001 0.000046 0.000099 0.002108 7 8 9 10 11 12 1 C 0.280333 -0.083526 -0.031711 0.002706 -0.001923 -0.086914 2 C -0.086914 0.001749 -0.000295 -0.000075 0.000069 0.280333 3 H -0.046240 0.000599 0.000099 -0.000064 0.000099 -0.000129 4 H -0.044985 0.001078 0.001646 0.000096 0.002108 0.000451 5 H -0.000129 0.000123 0.001157 0.000001 0.000001 -0.046240 6 H 0.000451 0.000750 0.000226 -0.000008 0.000046 -0.044985 7 C 5.285048 0.536574 0.396697 -0.051607 -0.053500 0.004994 8 C 0.536574 5.212077 -0.039065 0.393531 0.399472 -0.000064 9 H 0.396697 -0.039065 0.447876 -0.001274 0.002010 -0.000040 10 H -0.051607 0.393531 -0.001274 0.465788 -0.018892 0.000001 11 H -0.053500 0.399472 0.002010 -0.018892 0.462057 -0.000003 12 C 0.004994 -0.000064 -0.000040 0.000001 -0.000003 5.285048 13 C -0.000064 0.000001 0.000000 0.000000 0.000000 0.536574 14 H -0.000040 0.000000 0.000001 0.000000 0.000000 0.396697 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051607 16 H -0.000003 0.000000 0.000000 0.000000 0.000000 -0.053500 13 14 15 16 1 C 0.001749 -0.000295 -0.000075 0.000069 2 C -0.083526 -0.031711 0.002706 -0.001923 3 H 0.000123 0.001157 0.000001 0.000001 4 H 0.000750 0.000226 -0.000008 0.000046 5 H 0.000599 0.000099 -0.000064 0.000099 6 H 0.001078 0.001646 0.000096 0.002108 7 C -0.000064 -0.000040 0.000001 -0.000003 8 C 0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.536574 0.396697 -0.051607 -0.053500 13 C 5.212077 -0.039065 0.393531 0.399472 14 H -0.039065 0.447876 -0.001274 0.002010 15 H 0.393531 -0.001274 0.465788 -0.018892 16 H 0.399472 0.002010 -0.018892 0.462057 Mulliken atomic charges: 1 1 C -0.450859 2 C -0.450859 3 H 0.222899 4 H 0.230947 5 H 0.222899 6 H 0.230947 7 C -0.220615 8 C -0.423299 9 H 0.222673 10 H 0.209798 11 H 0.208456 12 C -0.220615 13 C -0.423299 14 H 0.222673 15 H 0.209798 16 H 0.208456 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002987 2 C 0.002987 7 C 0.002058 8 C -0.005045 12 C 0.002058 13 C -0.005045 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 897.6707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3066 Tot= 0.3066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2149 YY= -40.3979 ZZ= -37.5477 XY= 1.7670 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1614 YY= -1.3444 ZZ= 1.5058 XY= 1.7670 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0410 XYY= 0.0000 XXY= 0.0000 XXZ= -3.6090 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.7066 XYZ= -4.2078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -159.1247 YYYY= -974.3748 ZZZZ= -124.5240 XXXY= -113.9107 XXXZ= 0.0000 YYYX= -73.9772 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -173.3238 XXZZ= -45.0705 YYZZ= -177.0043 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -41.0185 N-N= 2.121601951950D+02 E-N=-9.623954617490D+02 KE= 2.311183357068D+02 Symmetry A KE= 1.168784326221D+02 Symmetry B KE= 1.142399030848D+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 0.007075511 0.034194106 -0.009574602 2 6 -0.007411344 -0.035433207 0.000729774 3 1 -0.004584185 -0.007504144 -0.007307704 4 1 -0.003807513 -0.003532131 0.006730593 5 1 0.003949566 0.005162631 -0.009406256 6 1 0.004260527 0.005203588 0.005200438 7 6 -0.038387121 -0.001467532 0.045001768 8 6 0.031685638 -0.016286702 -0.040441495 9 1 0.005214442 -0.001284674 -0.003258559 10 1 -0.002529618 0.002121464 0.004812863 11 1 -0.002986026 0.002826336 0.003082813 12 6 0.041610301 0.013359891 0.039887090 13 6 -0.034773568 0.004893369 -0.040885264 14 1 -0.005455448 0.000395451 -0.003088804 15 1 0.002902521 -0.000745590 0.005008263 16 1 0.003236316 -0.001902856 0.003509082 ------------------------------------------------------------------- Cartesian Forces: Max 0.045001768 RMS 0.018279703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042565250 RMS 0.009071250 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 0.01220 0.01220 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.15967 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22006 0.22006 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.55001242D-02 EMin= 2.36824009D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04266124 RMS(Int)= 0.00237040 Iteration 2 RMS(Cart)= 0.00359018 RMS(Int)= 0.00053089 Iteration 3 RMS(Cart)= 0.00000939 RMS(Int)= 0.00053085 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053085 ClnCor: largest displacement from symmetrization is 4.96D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00850 0.00000 0.02827 0.02827 2.93845 R2 2.02201 0.01134 0.00000 0.02924 0.02924 2.05125 R3 2.02201 0.00836 0.00000 0.02157 0.02157 2.04358 R4 2.91018 -0.01217 0.00000 -0.04046 -0.04046 2.86971 R5 2.02201 0.01134 0.00000 0.02924 0.02924 2.05125 R6 2.02201 0.00836 0.00000 0.02157 0.02157 2.04358 R7 2.91018 -0.01217 0.00000 -0.04046 -0.04046 2.86971 R8 2.56096 -0.04257 0.00000 -0.07672 -0.07672 2.48423 R9 2.02201 0.00316 0.00000 0.00815 0.00815 2.03016 R10 2.02201 0.00218 0.00000 0.00563 0.00563 2.02763 R11 2.02201 0.00185 0.00000 0.00476 0.00476 2.02677 R12 2.56096 -0.04257 0.00000 -0.07672 -0.07672 2.48423 R13 2.02201 0.00316 0.00000 0.00815 0.00815 2.03016 R14 2.02201 0.00218 0.00000 0.00563 0.00563 2.02763 R15 2.02201 0.00185 0.00000 0.00476 0.00476 2.02677 A1 1.91063 -0.00232 0.00000 -0.00687 -0.00704 1.90359 A2 1.91063 -0.00181 0.00000 -0.00442 -0.00448 1.90615 A3 1.91063 0.00900 0.00000 0.04364 0.04350 1.95414 A4 1.91063 0.00033 0.00000 -0.01637 -0.01653 1.89411 A5 1.91063 -0.00226 0.00000 -0.00483 -0.00500 1.90563 A6 1.91063 -0.00295 0.00000 -0.01115 -0.01131 1.89932 A7 1.91063 -0.00232 0.00000 -0.00687 -0.00704 1.90359 A8 1.91063 -0.00181 0.00000 -0.00442 -0.00448 1.90615 A9 1.91063 0.00900 0.00000 0.04364 0.04350 1.95414 A10 1.91063 0.00033 0.00000 -0.01637 -0.01653 1.89411 A11 1.91063 -0.00226 0.00000 -0.00483 -0.00500 1.90563 A12 1.91063 -0.00295 0.00000 -0.01115 -0.01131 1.89932 A13 2.09557 0.01495 0.00000 0.06472 0.06351 2.15908 A14 2.09591 -0.01217 0.00000 -0.05699 -0.05819 2.03772 A15 2.08915 -0.00259 0.00000 -0.00162 -0.00285 2.08630 A16 2.09440 0.00398 0.00000 0.02269 0.02265 2.11705 A17 2.09440 0.00286 0.00000 0.01628 0.01625 2.11064 A18 2.09440 -0.00684 0.00000 -0.03897 -0.03900 2.05539 A19 2.09557 0.01495 0.00000 0.06472 0.06351 2.15908 A20 2.09591 -0.01217 0.00000 -0.05699 -0.05819 2.03772 A21 2.08915 -0.00259 0.00000 -0.00162 -0.00285 2.08630 A22 2.09440 0.00398 0.00000 0.02269 0.02265 2.11705 A23 2.09440 0.00286 0.00000 0.01628 0.01625 2.11064 A24 2.09440 -0.00684 0.00000 -0.03897 -0.03900 2.05539 D1 1.04720 0.00236 0.00000 0.03240 0.03241 1.07961 D2 -3.14159 0.00024 0.00000 0.00544 0.00542 -3.13617 D3 -1.04720 0.00103 0.00000 0.01580 0.01582 -1.03138 D4 -3.14159 0.00024 0.00000 0.00544 0.00542 -3.13617 D5 -1.04720 -0.00189 0.00000 -0.02152 -0.02156 -1.06876 D6 1.04720 -0.00109 0.00000 -0.01116 -0.01117 1.03603 D7 -1.04720 0.00103 0.00000 0.01580 0.01582 -1.03138 D8 1.04720 -0.00109 0.00000 -0.01116 -0.01117 1.03603 D9 3.14159 -0.00029 0.00000 -0.00080 -0.00077 3.14082 D10 -2.13288 0.00150 0.00000 0.05747 0.05694 -2.07594 D11 1.08568 -0.00123 0.00000 -0.03446 -0.03381 1.05187 D12 2.05591 0.00020 0.00000 0.04211 0.04152 2.09744 D13 -1.00871 -0.00252 0.00000 -0.04982 -0.04923 -1.05794 D14 -0.03848 0.00299 0.00000 0.07195 0.07130 0.03282 D15 -3.10311 0.00026 0.00000 -0.01998 -0.01945 -3.12256 D16 -2.13288 0.00150 0.00000 0.05747 0.05694 -2.07594 D17 1.08568 -0.00123 0.00000 -0.03446 -0.03381 1.05187 D18 2.05591 0.00020 0.00000 0.04211 0.04152 2.09744 D19 -1.00871 -0.00252 0.00000 -0.04982 -0.04923 -1.05794 D20 -0.03848 0.00299 0.00000 0.07195 0.07130 0.03282 D21 -3.10311 0.00026 0.00000 -0.01998 -0.01945 -3.12256 D22 -3.10326 -0.00186 0.00000 -0.06140 -0.06225 3.11767 D23 0.03833 -0.00120 0.00000 -0.04585 -0.04671 -0.00837 D24 -0.03833 0.00043 0.00000 0.02771 0.02856 -0.00977 D25 3.10326 0.00109 0.00000 0.04325 0.04411 -3.13582 D26 -3.10326 -0.00186 0.00000 -0.06140 -0.06225 3.11767 D27 0.03833 -0.00120 0.00000 -0.04585 -0.04671 -0.00837 D28 -0.03833 0.00043 0.00000 0.02771 0.02856 -0.00977 D29 3.10326 0.00109 0.00000 0.04325 0.04411 -3.13582 Item Value Threshold Converged? Maximum Force 0.042565 0.000450 NO RMS Force 0.009071 0.000300 NO Maximum Displacement 0.126289 0.001800 NO RMS Displacement 0.043256 0.001200 NO Predicted change in Energy=-8.461704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255623 0.334307 0.031677 2 6 0 1.297824 0.290638 -0.021188 3 1 0 -0.655129 -0.299730 -0.753592 4 1 0 -0.590159 -0.048721 0.986052 5 1 0 1.631193 0.680656 -0.977748 6 1 0 1.698403 0.917341 0.763817 7 6 0 -0.790529 1.744540 -0.145030 8 6 0 -1.506459 2.372140 0.761467 9 1 0 -0.547242 2.242235 -1.065499 10 1 0 -1.846791 3.377598 0.604909 11 1 0 -1.757811 1.898504 1.690332 12 6 0 1.832770 -1.119445 0.156590 13 6 0 2.620635 -1.481630 1.144651 14 1 0 1.526899 -1.848054 -0.571231 15 1 0 2.958838 -2.494942 1.245145 16 1 0 2.935424 -0.773935 1.886524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554960 0.000000 3 H 1.085474 2.167711 0.000000 4 H 1.081414 2.166605 1.758859 0.000000 5 H 2.167711 1.085474 2.497733 3.053343 0.000000 6 H 2.166605 1.081414 3.053343 2.494030 1.758859 7 C 1.518587 2.547623 2.137222 2.129619 2.773086 8 C 2.499989 3.578994 3.187327 2.598194 3.966213 9 H 2.220141 2.881594 2.563301 3.075578 2.681754 10 H 3.481670 4.450834 4.097356 3.669340 4.677036 11 H 2.730278 3.853757 3.467118 2.377205 4.481869 12 C 2.547623 1.518587 2.773086 2.775796 2.137222 13 C 3.578994 2.499989 3.966213 3.519600 3.187327 14 H 2.881594 2.220141 2.681754 3.185069 2.563301 15 H 4.450834 3.481670 4.677036 4.318161 4.097356 16 H 3.853757 2.730278 4.481869 3.710327 3.467118 6 7 8 9 10 6 H 0.000000 7 C 2.775796 0.000000 8 C 3.519600 1.314600 0.000000 9 H 3.185069 1.074314 2.067553 0.000000 10 H 4.318161 2.084461 1.072978 2.401695 0.000000 11 H 3.710327 2.080359 1.072521 3.029560 1.836786 12 C 2.129619 3.895521 4.869034 4.296376 5.827826 13 C 2.598194 4.869034 5.659619 5.365387 6.622788 14 H 3.075578 4.296376 5.365387 4.612681 6.330286 15 H 3.669340 5.827826 6.622788 6.330286 7.615163 16 H 2.377205 4.934841 5.558225 5.471808 6.461218 11 12 13 14 15 11 H 0.000000 12 C 4.934841 0.000000 13 C 5.558225 1.314600 0.000000 14 H 5.471808 1.074314 2.067553 0.000000 15 H 6.461218 2.084461 1.072978 2.401695 0.000000 16 H 5.404339 2.080359 1.072521 3.029560 1.836786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429804 0.647876 -0.332502 2 6 0 0.429804 -0.647876 -0.332502 3 1 0 -1.065231 0.651882 -1.212542 4 1 0 -1.059945 0.656935 0.546302 5 1 0 1.065231 -0.651882 -1.212542 6 1 0 1.059945 -0.656935 0.546302 7 6 0 0.429804 1.899747 -0.331961 8 6 0 0.406161 2.800510 0.625245 9 1 0 1.096026 2.029269 -1.164742 10 1 0 1.046624 3.660909 0.596919 11 1 0 -0.246332 2.690918 1.469368 12 6 0 -0.429804 -1.899747 -0.331961 13 6 0 -0.406161 -2.800510 0.625245 14 1 0 -1.096026 -2.029269 -1.164742 15 1 0 -1.046624 -3.660909 0.596919 16 1 0 0.246332 -2.690918 1.469368 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3471093 1.4089758 1.3664457 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 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 212.8678062856 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691947381 A.U. after 12 cycles Convg = 0.3585D-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 0.000512816 0.006160677 -0.002181950 2 6 -0.000609456 -0.006517242 -0.000363247 3 1 0.000146296 -0.001656677 0.000211851 4 1 0.000029359 -0.002774793 0.000467011 5 1 -0.000147388 0.001652647 -0.000240613 6 1 -0.000023454 0.002796579 -0.000311495 7 6 0.003027699 -0.005106670 0.001179336 8 6 0.001957118 0.001117677 -0.001019828 9 1 0.001258250 -0.000731185 -0.002112106 10 1 -0.001806327 -0.000226835 0.001682824 11 1 -0.001886751 0.001661377 0.001867946 12 6 -0.002984646 0.005265520 -0.000045453 13 6 -0.002015793 -0.001334166 -0.000525492 14 1 -0.001419397 0.000136613 -0.002132010 15 1 0.001924017 0.000661071 0.001416796 16 1 0.002037656 -0.001104593 0.002106433 ------------------------------------------------------------------- Cartesian Forces: Max 0.006517242 RMS 0.002226701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004135374 RMS 0.001778503 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= -8.20D-03 DEPred=-8.46D-03 R= 9.69D-01 SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0452D-01 Trust test= 9.69D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01246 0.01361 Eigenvalues --- 0.02681 0.02681 0.02682 0.02708 0.04062 Eigenvalues --- 0.04065 0.05291 0.05339 0.09076 0.09110 Eigenvalues --- 0.12671 0.12676 0.14493 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.20729 0.22000 Eigenvalues --- 0.22002 0.23122 0.27628 0.28519 0.28945 Eigenvalues --- 0.36645 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37388 Eigenvalues --- 0.53930 0.59419 RFO step: Lambda=-1.28232973D-03 EMin= 2.36746313D-03 Quartic linear search produced a step of 0.03850. Iteration 1 RMS(Cart)= 0.05085063 RMS(Int)= 0.00126271 Iteration 2 RMS(Cart)= 0.00161588 RMS(Int)= 0.00006458 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00006457 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006457 ClnCor: largest displacement from symmetrization is 2.39D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93845 -0.00328 0.00109 -0.01070 -0.00961 2.92884 R2 2.05125 0.00076 0.00113 0.00335 0.00448 2.05573 R3 2.04358 0.00139 0.00083 0.00477 0.00560 2.04917 R4 2.86971 -0.00414 -0.00156 -0.01667 -0.01823 2.85149 R5 2.05125 0.00076 0.00113 0.00335 0.00448 2.05573 R6 2.04358 0.00139 0.00083 0.00477 0.00560 2.04917 R7 2.86971 -0.00414 -0.00156 -0.01667 -0.01823 2.85149 R8 2.48423 0.00391 -0.00295 0.00419 0.00123 2.48547 R9 2.03016 0.00176 0.00031 0.00523 0.00554 2.03570 R10 2.02763 0.00011 0.00022 0.00056 0.00077 2.02841 R11 2.02677 0.00133 0.00018 0.00389 0.00407 2.03084 R12 2.48423 0.00391 -0.00295 0.00419 0.00123 2.48547 R13 2.03016 0.00176 0.00031 0.00523 0.00554 2.03570 R14 2.02763 0.00011 0.00022 0.00056 0.00077 2.02841 R15 2.02677 0.00133 0.00018 0.00389 0.00407 2.03084 A1 1.90359 0.00036 -0.00027 -0.00617 -0.00645 1.89714 A2 1.90615 0.00000 -0.00017 -0.00251 -0.00268 1.90347 A3 1.95414 -0.00301 0.00167 -0.01025 -0.00856 1.94558 A4 1.89411 -0.00111 -0.00064 -0.01264 -0.01341 1.88069 A5 1.90563 0.00135 -0.00019 0.00769 0.00743 1.91306 A6 1.89932 0.00244 -0.00044 0.02370 0.02324 1.92256 A7 1.90359 0.00036 -0.00027 -0.00617 -0.00645 1.89714 A8 1.90615 0.00000 -0.00017 -0.00251 -0.00268 1.90347 A9 1.95414 -0.00301 0.00167 -0.01025 -0.00856 1.94558 A10 1.89411 -0.00111 -0.00064 -0.01264 -0.01341 1.88069 A11 1.90563 0.00135 -0.00019 0.00769 0.00743 1.91306 A12 1.89932 0.00244 -0.00044 0.02370 0.02324 1.92256 A13 2.15908 0.00301 0.00245 0.01668 0.01907 2.17815 A14 2.03772 -0.00339 -0.00224 -0.02154 -0.02384 2.01388 A15 2.08630 0.00039 -0.00011 0.00501 0.00484 2.09115 A16 2.11705 0.00122 0.00087 0.00886 0.00955 2.12660 A17 2.11064 0.00226 0.00063 0.01534 0.01578 2.12642 A18 2.05539 -0.00347 -0.00150 -0.02372 -0.02540 2.02999 A19 2.15908 0.00301 0.00245 0.01668 0.01907 2.17815 A20 2.03772 -0.00339 -0.00224 -0.02154 -0.02384 2.01388 A21 2.08630 0.00039 -0.00011 0.00501 0.00484 2.09115 A22 2.11705 0.00122 0.00087 0.00886 0.00955 2.12660 A23 2.11064 0.00226 0.00063 0.01534 0.01578 2.12642 A24 2.05539 -0.00347 -0.00150 -0.02372 -0.02540 2.02999 D1 1.07961 0.00086 0.00125 0.03993 0.04117 1.12078 D2 -3.13617 -0.00028 0.00021 0.01960 0.01982 -3.11635 D3 -1.03138 0.00085 0.00061 0.04106 0.04166 -0.98972 D4 -3.13617 -0.00028 0.00021 0.01960 0.01982 -3.11635 D5 -1.06876 -0.00141 -0.00083 -0.00074 -0.00153 -1.07029 D6 1.03603 -0.00028 -0.00043 0.02073 0.02030 1.05634 D7 -1.03138 0.00085 0.00061 0.04106 0.04166 -0.98972 D8 1.03603 -0.00028 -0.00043 0.02073 0.02030 1.05634 D9 3.14082 0.00085 -0.00003 0.04220 0.04214 -3.10022 D10 -2.07594 -0.00002 0.00219 0.02797 0.03016 -2.04578 D11 1.05187 0.00012 -0.00130 0.04096 0.03965 1.09151 D12 2.09744 0.00055 0.00160 0.03714 0.03879 2.13623 D13 -1.05794 0.00070 -0.00190 0.05013 0.04828 -1.00966 D14 0.03282 -0.00030 0.00274 0.03424 0.03695 0.06976 D15 -3.12256 -0.00015 -0.00075 0.04723 0.04643 -3.07613 D16 -2.07594 -0.00002 0.00219 0.02797 0.03016 -2.04578 D17 1.05187 0.00012 -0.00130 0.04096 0.03965 1.09151 D18 2.09744 0.00055 0.00160 0.03714 0.03879 2.13623 D19 -1.05794 0.00070 -0.00190 0.05013 0.04828 -1.00966 D20 0.03282 -0.00030 0.00274 0.03424 0.03695 0.06976 D21 -3.12256 -0.00015 -0.00075 0.04723 0.04643 -3.07613 D22 3.11767 0.00085 -0.00240 0.03560 0.03321 -3.13230 D23 -0.00837 -0.00015 -0.00180 -0.00105 -0.00283 -0.01121 D24 -0.00977 0.00073 0.00110 0.02246 0.02354 0.01377 D25 -3.13582 -0.00027 0.00170 -0.01419 -0.01250 3.13486 D26 3.11767 0.00085 -0.00240 0.03560 0.03321 -3.13230 D27 -0.00837 -0.00015 -0.00180 -0.00105 -0.00283 -0.01121 D28 -0.00977 0.00073 0.00110 0.02246 0.02354 0.01377 D29 -3.13582 -0.00027 0.00170 -0.01419 -0.01250 3.13486 Item Value Threshold Converged? Maximum Force 0.004135 0.000450 NO RMS Force 0.001779 0.000300 NO Maximum Displacement 0.146985 0.001800 NO RMS Displacement 0.051351 0.001200 NO Predicted change in Energy=-6.804818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252289 0.325480 0.059208 2 6 0 1.296454 0.306715 0.003032 3 1 0 -0.637386 -0.333666 -0.715796 4 1 0 -0.576668 -0.065592 1.017180 5 1 0 1.615958 0.723845 -0.949504 6 1 0 1.687089 0.942246 0.790035 7 6 0 -0.795585 1.718383 -0.144649 8 6 0 -1.490047 2.391146 0.746981 9 1 0 -0.576087 2.164454 -1.100316 10 1 0 -1.861453 3.378418 0.548203 11 1 0 -1.732731 1.975432 1.707821 12 6 0 1.837568 -1.094242 0.149402 13 6 0 2.603391 -1.503709 1.137199 14 1 0 1.552262 -1.783118 -0.628100 15 1 0 2.969251 -2.511444 1.189914 16 1 0 2.912518 -0.842845 1.926265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549875 0.000000 3 H 1.087845 2.160218 0.000000 4 H 1.084375 2.162335 1.754639 0.000000 5 H 2.160218 1.087845 2.500102 3.049371 0.000000 6 H 2.162335 1.084375 3.049371 2.488358 1.754639 7 C 1.508942 2.528091 2.135917 2.140173 2.729916 8 C 2.504407 3.558498 3.208014 2.634925 3.912190 9 H 2.197991 2.859192 2.528284 3.075206 2.627386 10 H 3.485535 4.439026 4.107993 3.705647 4.624097 11 H 2.762602 3.855760 3.522163 2.445250 4.454387 12 C 2.528091 1.508942 2.729916 2.763999 2.135917 13 C 3.558498 2.504407 3.912190 3.492185 3.208014 14 H 2.859192 2.197991 2.627386 3.192050 2.528284 15 H 4.439026 3.485535 4.624097 4.311098 4.107993 16 H 3.855760 2.762602 4.454387 3.688492 3.522163 6 7 8 9 10 6 H 0.000000 7 C 2.763999 0.000000 8 C 3.492185 1.315254 0.000000 9 H 3.192050 1.077246 2.073456 0.000000 10 H 4.311098 2.090893 1.073388 2.417331 0.000000 11 H 3.688492 2.091880 1.074675 3.042891 1.824734 12 C 2.140173 3.864042 4.855724 4.243420 5.817773 13 C 2.634925 4.855724 5.663780 5.345182 6.642057 14 H 3.075206 4.243420 5.345182 4.509565 6.299094 15 H 3.705647 5.817773 6.642057 6.299094 7.644473 16 H 2.445250 4.959698 5.588559 5.511297 6.519886 11 12 13 14 15 11 H 0.000000 12 C 4.959698 0.000000 13 C 5.588559 1.315254 0.000000 14 H 5.511297 1.077246 2.073456 0.000000 15 H 6.519886 2.090893 1.073388 2.417331 0.000000 16 H 5.437715 2.091880 1.074675 3.042891 1.824734 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430368 0.644447 -0.308882 2 6 0 0.430368 -0.644447 -0.308882 3 1 0 -1.079512 0.630303 -1.181704 4 1 0 -1.061699 0.648672 0.572748 5 1 0 1.079512 -0.630303 -1.181704 6 1 0 1.061699 -0.648672 0.572748 7 6 0 0.430368 1.883478 -0.337927 8 6 0 0.469455 2.792707 0.611634 9 1 0 1.047499 1.996695 -1.213592 10 1 0 1.094570 3.662159 0.537837 11 1 0 -0.136584 2.715424 1.495755 12 6 0 -0.430368 -1.883478 -0.337927 13 6 0 -0.469455 -2.792707 0.611634 14 1 0 -1.047499 -1.996695 -1.213592 15 1 0 -1.094570 -3.662159 0.537837 16 1 0 0.136584 -2.715424 1.495755 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5740733 1.4143072 1.3724591 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 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 213.2364109148 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.692544719 A.U. after 11 cycles Convg = 0.2901D-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 -0.000660260 -0.000101579 0.000764558 2 6 0.000714199 0.000300594 0.000656029 3 1 -0.000067049 0.000463061 0.000490278 4 1 0.000111974 -0.000098932 -0.000533344 5 1 0.000108147 -0.000311423 0.000592126 6 1 -0.000152354 -0.000050057 -0.000530154 7 6 0.000066312 -0.001152019 -0.001521294 8 6 -0.001564634 0.000188257 0.000237876 9 1 -0.000088339 0.000265937 0.000217900 10 1 0.000743991 0.000367652 0.000354732 11 1 0.000267691 0.000104193 0.000029367 12 6 -0.000191270 0.000690972 -0.001769705 13 6 0.001579868 -0.000132047 0.000163354 14 1 0.000107066 -0.000196841 0.000275313 15 1 -0.000711678 -0.000248426 0.000496311 16 1 -0.000263665 -0.000089340 0.000076655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001769705 RMS 0.000612603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001191340 RMS 0.000370150 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.97D-04 DEPred=-6.80D-04 R= 8.78D-01 SS= 1.41D+00 RLast= 1.96D-01 DXNew= 8.4853D-01 5.8871D-01 Trust test= 8.78D-01 RLast= 1.96D-01 DXMaxT set to 5.89D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.01262 0.01379 Eigenvalues --- 0.02681 0.02683 0.02683 0.03042 0.04034 Eigenvalues --- 0.04080 0.05228 0.05366 0.08982 0.09131 Eigenvalues --- 0.12382 0.12634 0.14642 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16094 0.20554 0.21960 Eigenvalues --- 0.22000 0.23066 0.27522 0.28519 0.29591 Eigenvalues --- 0.37010 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37251 0.37419 Eigenvalues --- 0.53930 0.59229 RFO step: Lambda=-1.47927611D-04 EMin= 2.36099505D-03 Quartic linear search produced a step of -0.08107. Iteration 1 RMS(Cart)= 0.02337881 RMS(Int)= 0.00030799 Iteration 2 RMS(Cart)= 0.00055761 RMS(Int)= 0.00004035 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00004035 ClnCor: largest displacement from symmetrization is 8.47D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92884 0.00119 0.00078 0.00176 0.00254 2.93138 R2 2.05573 -0.00061 -0.00036 -0.00110 -0.00146 2.05427 R3 2.04917 -0.00047 -0.00045 -0.00046 -0.00091 2.04826 R4 2.85149 0.00009 0.00148 -0.00239 -0.00091 2.85058 R5 2.05573 -0.00061 -0.00036 -0.00110 -0.00146 2.05427 R6 2.04917 -0.00047 -0.00045 -0.00046 -0.00091 2.04826 R7 2.85149 0.00009 0.00148 -0.00239 -0.00091 2.85058 R8 2.48547 0.00105 -0.00010 0.00305 0.00295 2.48842 R9 2.03570 -0.00010 -0.00045 0.00062 0.00017 2.03587 R10 2.02841 0.00002 -0.00006 0.00010 0.00004 2.02844 R11 2.03084 -0.00007 -0.00033 0.00047 0.00014 2.03098 R12 2.48547 0.00105 -0.00010 0.00305 0.00295 2.48842 R13 2.03570 -0.00010 -0.00045 0.00062 0.00017 2.03587 R14 2.02841 0.00002 -0.00006 0.00010 0.00004 2.02844 R15 2.03084 -0.00007 -0.00033 0.00047 0.00014 2.03098 A1 1.89714 0.00026 0.00052 0.00043 0.00096 1.89810 A2 1.90347 -0.00011 0.00022 -0.00023 -0.00001 1.90346 A3 1.94558 0.00006 0.00069 -0.00142 -0.00073 1.94485 A4 1.88069 -0.00011 0.00109 -0.00407 -0.00297 1.87772 A5 1.91306 -0.00031 -0.00060 -0.00157 -0.00217 1.91089 A6 1.92256 0.00021 -0.00188 0.00668 0.00480 1.92736 A7 1.89714 0.00026 0.00052 0.00043 0.00096 1.89810 A8 1.90347 -0.00011 0.00022 -0.00023 -0.00001 1.90346 A9 1.94558 0.00006 0.00069 -0.00142 -0.00073 1.94485 A10 1.88069 -0.00011 0.00109 -0.00407 -0.00297 1.87772 A11 1.91306 -0.00031 -0.00060 -0.00157 -0.00217 1.91089 A12 1.92256 0.00021 -0.00188 0.00668 0.00480 1.92736 A13 2.17815 -0.00005 -0.00155 0.00228 0.00066 2.17881 A14 2.01388 0.00035 0.00193 -0.00146 0.00040 2.01428 A15 2.09115 -0.00030 -0.00039 -0.00090 -0.00137 2.08978 A16 2.12660 0.00007 -0.00077 0.00193 0.00104 2.12764 A17 2.12642 -0.00006 -0.00128 0.00235 0.00095 2.12737 A18 2.02999 0.00001 0.00206 -0.00382 -0.00187 2.02812 A19 2.17815 -0.00005 -0.00155 0.00228 0.00066 2.17881 A20 2.01388 0.00035 0.00193 -0.00146 0.00040 2.01428 A21 2.09115 -0.00030 -0.00039 -0.00090 -0.00137 2.08978 A22 2.12660 0.00007 -0.00077 0.00193 0.00104 2.12764 A23 2.12642 -0.00006 -0.00128 0.00235 0.00095 2.12737 A24 2.02999 0.00001 0.00206 -0.00382 -0.00187 2.02812 D1 1.12078 -0.00004 -0.00334 0.01998 0.01664 1.13742 D2 -3.11635 -0.00010 -0.00161 0.01522 0.01361 -3.10274 D3 -0.98972 0.00013 -0.00338 0.02254 0.01916 -0.97056 D4 -3.11635 -0.00010 -0.00161 0.01522 0.01361 -3.10274 D5 -1.07029 -0.00015 0.00012 0.01047 0.01059 -1.05970 D6 1.05634 0.00007 -0.00165 0.01779 0.01614 1.07248 D7 -0.98972 0.00013 -0.00338 0.02254 0.01916 -0.97056 D8 1.05634 0.00007 -0.00165 0.01779 0.01614 1.07248 D9 -3.10022 0.00030 -0.00342 0.02510 0.02169 -3.07853 D10 -2.04578 0.00025 -0.00244 0.03335 0.03090 -2.01488 D11 1.09151 -0.00009 -0.00321 0.01133 0.00811 1.09962 D12 2.13623 0.00009 -0.00314 0.03476 0.03161 2.16784 D13 -1.00966 -0.00025 -0.00391 0.01274 0.00882 -1.00084 D14 0.06976 0.00029 -0.00300 0.03667 0.03369 0.10345 D15 -3.07613 -0.00005 -0.00376 0.01465 0.01089 -3.06524 D16 -2.04578 0.00025 -0.00244 0.03335 0.03090 -2.01488 D17 1.09151 -0.00009 -0.00321 0.01133 0.00811 1.09962 D18 2.13623 0.00009 -0.00314 0.03476 0.03161 2.16784 D19 -1.00966 -0.00025 -0.00391 0.01274 0.00882 -1.00084 D20 0.06976 0.00029 -0.00300 0.03667 0.03369 0.10345 D21 -3.07613 -0.00005 -0.00376 0.01465 0.01089 -3.06524 D22 -3.13230 -0.00095 -0.00269 -0.03265 -0.03534 3.11555 D23 -0.01121 0.00006 0.00023 -0.00469 -0.00445 -0.01566 D24 0.01377 -0.00060 -0.00191 -0.00972 -0.01163 0.00214 D25 3.13486 0.00042 0.00101 0.01824 0.01925 -3.12907 D26 -3.13230 -0.00095 -0.00269 -0.03265 -0.03534 3.11555 D27 -0.01121 0.00006 0.00023 -0.00469 -0.00445 -0.01566 D28 0.01377 -0.00060 -0.00191 -0.00972 -0.01163 0.00214 D29 3.13486 0.00042 0.00101 0.01824 0.01925 -3.12907 Item Value Threshold Converged? Maximum Force 0.001191 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.062192 0.001800 NO RMS Displacement 0.023474 0.001200 NO Predicted change in Energy=-7.962207D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252833 0.317245 0.064092 2 6 0 1.297274 0.315968 0.005415 3 1 0 -0.632199 -0.351720 -0.704211 4 1 0 -0.571028 -0.072678 1.024057 5 1 0 1.611458 0.744437 -0.942966 6 1 0 1.681903 0.951006 0.795104 7 6 0 -0.811495 1.701467 -0.153347 8 6 0 -1.484544 2.390597 0.744487 9 1 0 -0.605155 2.137162 -1.116803 10 1 0 -1.841226 3.383563 0.547005 11 1 0 -1.699820 1.994283 1.720027 12 6 0 1.852610 -1.080528 0.135237 13 6 0 2.597712 -1.503809 1.135066 14 1 0 1.579738 -1.761702 -0.653557 15 1 0 2.949045 -2.516509 1.191681 16 1 0 2.880804 -0.857280 1.945588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551218 0.000000 3 H 1.087070 2.161537 0.000000 4 H 1.083891 2.163153 1.751719 0.000000 5 H 2.161537 1.087070 2.508498 3.049607 0.000000 6 H 2.163153 1.083891 3.049607 2.485165 1.751719 7 C 1.508461 2.528185 2.133348 2.142824 2.722151 8 C 2.505761 3.548074 3.216446 2.642044 3.891346 9 H 2.197895 2.862753 2.522993 3.076985 2.623600 10 H 3.486905 4.421950 4.120634 3.713029 4.594129 11 H 2.765565 3.839168 3.538429 2.455784 4.429245 12 C 2.528185 1.508461 2.722151 2.771242 2.133348 13 C 3.548074 2.505761 3.891346 3.478702 3.216446 14 H 2.862753 2.197895 2.623600 3.208268 2.522993 15 H 4.421950 3.486905 4.594129 4.288510 4.120634 16 H 3.839168 2.765565 4.429245 3.657863 3.538429 6 7 8 9 10 6 H 0.000000 7 C 2.771242 0.000000 8 C 3.478702 1.316815 0.000000 9 H 3.208268 1.077336 2.074115 0.000000 10 H 4.288510 2.092913 1.073407 2.418603 0.000000 11 H 3.657863 2.093895 1.074750 3.044061 1.823753 12 C 2.142824 3.862672 4.853503 4.238130 5.808794 13 C 2.642044 4.853503 5.655419 5.346582 6.628453 14 H 3.076985 4.238130 5.346582 4.493272 6.294290 15 H 3.713029 5.808794 6.628453 6.294290 7.627132 16 H 2.455784 4.958405 5.572038 5.522393 6.499103 11 12 13 14 15 11 H 0.000000 12 C 4.958405 0.000000 13 C 5.572038 1.316815 0.000000 14 H 5.522393 1.077336 2.074115 0.000000 15 H 6.499103 2.092913 1.073407 2.418603 0.000000 16 H 5.400408 2.093895 1.074750 3.044061 1.823753 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430626 0.645082 -0.302989 2 6 0 0.430626 -0.645082 -0.302989 3 1 0 -1.085727 0.627963 -1.170326 4 1 0 -1.057784 0.652000 0.581005 5 1 0 1.085727 -0.627963 -1.170326 6 1 0 1.057784 -0.652000 0.581005 7 6 0 0.430626 1.882716 -0.347257 8 6 0 0.504663 2.782311 0.611518 9 1 0 1.034294 1.994395 -1.232563 10 1 0 1.152423 3.635273 0.540346 11 1 0 -0.073157 2.699213 1.513907 12 6 0 -0.430626 -1.882716 -0.347257 13 6 0 -0.504663 -2.782311 0.611518 14 1 0 -1.034294 -1.994395 -1.232563 15 1 0 -1.152423 -3.635273 0.540346 16 1 0 0.073157 -2.699213 1.513907 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5066662 1.4182934 1.3752458 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 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 213.2523615234 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.692576463 A.U. after 10 cycles Convg = 0.8617D-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 -0.000978416 -0.000799452 -0.000088076 2 6 0.000960773 0.000734356 -0.000376582 3 1 0.000125137 -0.000085129 0.000013150 4 1 0.000039629 0.000262410 -0.000070964 5 1 -0.000124692 0.000086769 -0.000001446 6 1 -0.000042061 -0.000271382 0.000006918 7 6 0.000309310 0.001033132 0.000879781 8 6 0.001132345 -0.000044912 -0.000094341 9 1 -0.000508281 -0.000075561 0.000088973 10 1 -0.000309074 -0.000184017 -0.000361594 11 1 -0.000204427 -0.000348795 -0.000318029 12 6 -0.000232242 -0.000748777 0.001149977 13 6 -0.001136632 0.000029096 -0.000018557 14 1 0.000512675 0.000091775 0.000026765 15 1 0.000279392 0.000074499 -0.000420154 16 1 0.000176564 0.000245988 -0.000415820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149977 RMS 0.000488603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001146350 RMS 0.000290756 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.17D-05 DEPred=-7.96D-05 R= 3.99D-01 Trust test= 3.99D-01 RLast= 1.13D-01 DXMaxT set to 5.89D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00240 0.01262 0.01561 Eigenvalues --- 0.02636 0.02681 0.02682 0.03925 0.04076 Eigenvalues --- 0.04717 0.05248 0.05364 0.08980 0.09128 Eigenvalues --- 0.12597 0.12634 0.14762 0.15996 0.16000 Eigenvalues --- 0.16000 0.16003 0.16059 0.20269 0.21952 Eigenvalues --- 0.22001 0.23110 0.27382 0.28519 0.29501 Eigenvalues --- 0.36958 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37237 0.37360 Eigenvalues --- 0.53930 0.61221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.41936071D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62740 0.37260 Iteration 1 RMS(Cart)= 0.00545967 RMS(Int)= 0.00002519 Iteration 2 RMS(Cart)= 0.00003849 RMS(Int)= 0.00000872 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000872 ClnCor: largest displacement from symmetrization is 3.66D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93138 0.00040 -0.00095 0.00243 0.00148 2.93286 R2 2.05427 0.00000 0.00055 -0.00068 -0.00014 2.05413 R3 2.04826 -0.00017 0.00034 -0.00078 -0.00044 2.04782 R4 2.85058 0.00016 0.00034 0.00039 0.00072 2.85130 R5 2.05427 0.00000 0.00055 -0.00068 -0.00014 2.05413 R6 2.04826 -0.00017 0.00034 -0.00078 -0.00044 2.04782 R7 2.85058 0.00016 0.00034 0.00039 0.00072 2.85130 R8 2.48842 -0.00115 -0.00110 -0.00032 -0.00142 2.48700 R9 2.03587 -0.00021 -0.00006 -0.00041 -0.00047 2.03540 R10 2.02844 0.00000 -0.00001 0.00001 0.00000 2.02844 R11 2.03098 -0.00012 -0.00005 -0.00025 -0.00030 2.03068 R12 2.48842 -0.00115 -0.00110 -0.00032 -0.00142 2.48700 R13 2.03587 -0.00021 -0.00006 -0.00041 -0.00047 2.03540 R14 2.02844 0.00000 -0.00001 0.00001 0.00000 2.02844 R15 2.03098 -0.00012 -0.00005 -0.00025 -0.00030 2.03068 A1 1.89810 -0.00001 -0.00036 0.00104 0.00068 1.89878 A2 1.90346 0.00009 0.00000 -0.00040 -0.00040 1.90306 A3 1.94485 -0.00024 0.00027 -0.00067 -0.00040 1.94445 A4 1.87772 0.00002 0.00111 -0.00026 0.00084 1.87856 A5 1.91089 0.00025 0.00081 0.00050 0.00131 1.91220 A6 1.92736 -0.00010 -0.00179 -0.00018 -0.00197 1.92539 A7 1.89810 -0.00001 -0.00036 0.00104 0.00068 1.89878 A8 1.90346 0.00009 0.00000 -0.00040 -0.00040 1.90306 A9 1.94485 -0.00024 0.00027 -0.00067 -0.00040 1.94445 A10 1.87772 0.00002 0.00111 -0.00026 0.00084 1.87856 A11 1.91089 0.00025 0.00081 0.00050 0.00131 1.91220 A12 1.92736 -0.00010 -0.00179 -0.00018 -0.00197 1.92539 A13 2.17881 -0.00019 -0.00025 -0.00055 -0.00078 2.17803 A14 2.01428 0.00032 -0.00015 0.00186 0.00172 2.01600 A15 2.08978 -0.00012 0.00051 -0.00126 -0.00074 2.08904 A16 2.12764 -0.00011 -0.00039 -0.00017 -0.00054 2.12711 A17 2.12737 -0.00022 -0.00035 -0.00089 -0.00122 2.12616 A18 2.02812 0.00033 0.00070 0.00107 0.00180 2.02992 A19 2.17881 -0.00019 -0.00025 -0.00055 -0.00078 2.17803 A20 2.01428 0.00032 -0.00015 0.00186 0.00172 2.01600 A21 2.08978 -0.00012 0.00051 -0.00126 -0.00074 2.08904 A22 2.12764 -0.00011 -0.00039 -0.00017 -0.00054 2.12711 A23 2.12737 -0.00022 -0.00035 -0.00089 -0.00122 2.12616 A24 2.02812 0.00033 0.00070 0.00107 0.00180 2.02992 D1 1.13742 0.00004 -0.00620 0.00299 -0.00321 1.13421 D2 -3.10274 0.00011 -0.00507 0.00303 -0.00204 -3.10478 D3 -0.97056 -0.00012 -0.00714 0.00209 -0.00505 -0.97560 D4 -3.10274 0.00011 -0.00507 0.00303 -0.00204 -3.10478 D5 -1.05970 0.00018 -0.00395 0.00307 -0.00088 -1.06058 D6 1.07248 -0.00005 -0.00601 0.00213 -0.00388 1.06860 D7 -0.97056 -0.00012 -0.00714 0.00209 -0.00505 -0.97560 D8 1.07248 -0.00005 -0.00601 0.00213 -0.00388 1.06860 D9 -3.07853 -0.00028 -0.00808 0.00120 -0.00688 -3.08541 D10 -2.01488 -0.00008 -0.01151 0.01394 0.00242 -2.01245 D11 1.09962 0.00021 -0.00302 0.01614 0.01312 1.11275 D12 2.16784 -0.00008 -0.01178 0.01274 0.00095 2.16880 D13 -1.00084 0.00021 -0.00329 0.01493 0.01165 -0.98919 D14 0.10345 -0.00021 -0.01255 0.01286 0.00030 0.10375 D15 -3.06524 0.00009 -0.00406 0.01506 0.01100 -3.05423 D16 -2.01488 -0.00008 -0.01151 0.01394 0.00242 -2.01245 D17 1.09962 0.00021 -0.00302 0.01614 0.01312 1.11275 D18 2.16784 -0.00008 -0.01178 0.01274 0.00095 2.16880 D19 -1.00084 0.00021 -0.00329 0.01493 0.01165 -0.98919 D20 0.10345 -0.00021 -0.01255 0.01286 0.00030 0.10375 D21 -3.06524 0.00009 -0.00406 0.01506 0.01100 -3.05423 D22 3.11555 0.00055 0.01317 -0.00178 0.01138 3.12693 D23 -0.01566 -0.00021 0.00166 -0.00320 -0.00155 -0.01721 D24 0.00214 0.00024 0.00433 -0.00411 0.00023 0.00237 D25 -3.12907 -0.00051 -0.00717 -0.00553 -0.01270 3.14141 D26 3.11555 0.00055 0.01317 -0.00178 0.01138 3.12693 D27 -0.01566 -0.00021 0.00166 -0.00320 -0.00155 -0.01721 D28 0.00214 0.00024 0.00433 -0.00411 0.00023 0.00237 D29 -3.12907 -0.00051 -0.00717 -0.00553 -0.01270 3.14141 Item Value Threshold Converged? Maximum Force 0.001146 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.016503 0.001800 NO RMS Displacement 0.005474 0.001200 NO Predicted change in Energy=-2.488077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253352 0.317835 0.060701 2 6 0 1.297546 0.314465 0.002286 3 1 0 -0.634183 -0.349199 -0.708454 4 1 0 -0.571778 -0.071996 1.020366 5 1 0 1.613148 0.740828 -0.946489 6 1 0 1.682383 0.949329 0.791696 7 6 0 -0.809512 1.704176 -0.152267 8 6 0 -1.478788 2.391394 0.748746 9 1 0 -0.613888 2.139123 -1.118012 10 1 0 -1.842645 3.381712 0.551061 11 1 0 -1.693179 1.990843 1.722574 12 6 0 1.850741 -1.082816 0.137164 13 6 0 2.592297 -1.503346 1.139796 14 1 0 1.588377 -1.764011 -0.654828 15 1 0 2.950742 -2.513631 1.194956 16 1 0 2.874335 -0.853203 1.947580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552001 0.000000 3 H 1.086998 2.162678 0.000000 4 H 1.083660 2.163379 1.752014 0.000000 5 H 2.162678 1.086998 2.509046 3.050099 0.000000 6 H 2.163379 1.083660 3.050099 2.485284 1.752014 7 C 1.508844 2.528809 2.134580 2.141581 2.725456 8 C 2.504944 3.546670 3.216774 2.639078 3.893361 9 H 2.199191 2.870196 2.521883 3.076277 2.635211 10 H 3.486208 4.423794 4.119035 3.709912 4.599938 11 H 2.762948 3.835892 3.536547 2.450702 4.429248 12 C 2.528809 1.508844 2.725456 2.769549 2.134580 13 C 3.546670 2.504944 3.893361 3.474824 3.216774 14 H 2.870196 2.199191 2.635211 3.214880 2.521883 15 H 4.423794 3.486208 4.599938 4.289547 4.119035 16 H 3.835892 2.762948 4.429248 3.653178 3.536547 6 7 8 9 10 6 H 0.000000 7 C 2.769549 0.000000 8 C 3.474824 1.316063 0.000000 9 H 3.214880 1.077085 2.072795 0.000000 10 H 4.289547 2.091927 1.073406 2.416542 0.000000 11 H 3.653178 2.092385 1.074591 3.042332 1.824637 12 C 2.141581 3.863682 4.850766 4.246264 5.808994 13 C 2.639078 4.850766 5.647624 5.352093 6.624131 14 H 3.076277 4.246264 5.352093 4.505437 6.301153 15 H 3.709912 5.808994 6.624131 6.301153 7.625367 16 H 2.450702 4.951795 5.560062 5.524452 6.491122 11 12 13 14 15 11 H 0.000000 12 C 4.951795 0.000000 13 C 5.560062 1.316063 0.000000 14 H 5.524452 1.077085 2.072795 0.000000 15 H 6.491122 2.091927 1.073406 2.416542 0.000000 16 H 5.385296 2.092385 1.074591 3.042332 1.824637 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430944 0.645340 -0.306885 2 6 0 0.430944 -0.645340 -0.306885 3 1 0 -1.085124 0.629552 -1.174851 4 1 0 -1.058123 0.651564 0.576817 5 1 0 1.085124 -0.629552 -1.174851 6 1 0 1.058123 -0.651564 0.576817 7 6 0 0.430944 1.883161 -0.346339 8 6 0 0.503694 2.778526 0.615458 9 1 0 1.028219 2.004372 -1.234417 10 1 0 1.144046 3.636993 0.543449 11 1 0 -0.076761 2.691554 1.515599 12 6 0 -0.430944 -1.883161 -0.346339 13 6 0 -0.503694 -2.778526 0.615458 14 1 0 -1.028219 -2.004372 -1.234417 15 1 0 -1.144046 -3.636993 0.543449 16 1 0 0.076761 -2.691554 1.515599 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4535178 1.4203107 1.3763203 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 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 213.2751995204 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.692601568 A.U. after 10 cycles Convg = 0.1925D-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 -0.000325774 -0.000121144 -0.000014295 2 6 0.000322529 0.000109170 -0.000071176 3 1 0.000104985 0.000008606 0.000003266 4 1 0.000074350 0.000048159 0.000030902 5 1 -0.000104356 -0.000006285 0.000013300 6 1 -0.000071340 -0.000037053 0.000048371 7 6 0.000008764 0.000012446 -0.000130762 8 6 0.000002975 0.000043460 0.000115987 9 1 0.000038184 0.000030322 0.000049280 10 1 -0.000006022 -0.000028595 -0.000048851 11 1 0.000032680 -0.000027072 0.000001864 12 6 -0.000018335 -0.000047758 -0.000121299 13 6 0.000006113 -0.000009931 0.000123348 14 1 -0.000034096 -0.000015235 0.000058407 15 1 0.000002074 0.000014028 -0.000055130 16 1 -0.000032731 0.000026884 -0.000003212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325774 RMS 0.000087428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000099413 RMS 0.000042660 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.51D-05 DEPred=-2.49D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 4.06D-02 DXNew= 9.9009D-01 1.2176D-01 Trust test= 1.01D+00 RLast= 4.06D-02 DXMaxT set to 5.89D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00239 0.01260 0.01649 Eigenvalues --- 0.02681 0.02681 0.02746 0.03976 0.04081 Eigenvalues --- 0.04623 0.05265 0.05364 0.08976 0.09055 Eigenvalues --- 0.12561 0.12630 0.14723 0.15970 0.15999 Eigenvalues --- 0.16000 0.16000 0.16043 0.20684 0.21954 Eigenvalues --- 0.22000 0.22477 0.27532 0.28519 0.29316 Eigenvalues --- 0.36755 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37239 0.37363 Eigenvalues --- 0.53930 0.62101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.02471809D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97261 0.00840 0.01900 Iteration 1 RMS(Cart)= 0.00304885 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 1.71D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93286 0.00007 -0.00009 0.00041 0.00033 2.93318 R2 2.05413 -0.00004 0.00003 -0.00021 -0.00018 2.05395 R3 2.04782 -0.00001 0.00003 -0.00013 -0.00010 2.04772 R4 2.85130 0.00000 0.00000 0.00012 0.00011 2.85142 R5 2.05413 -0.00004 0.00003 -0.00021 -0.00018 2.05395 R6 2.04782 -0.00001 0.00003 -0.00013 -0.00010 2.04772 R7 2.85130 0.00000 0.00000 0.00012 0.00011 2.85142 R8 2.48700 0.00003 -0.00002 0.00010 0.00009 2.48708 R9 2.03540 -0.00003 0.00001 -0.00012 -0.00011 2.03529 R10 2.02844 -0.00002 0.00000 -0.00005 -0.00005 2.02840 R11 2.03068 0.00001 0.00001 -0.00002 -0.00001 2.03067 R12 2.48700 0.00003 -0.00002 0.00010 0.00009 2.48708 R13 2.03540 -0.00003 0.00001 -0.00012 -0.00011 2.03529 R14 2.02844 -0.00002 0.00000 -0.00005 -0.00005 2.02840 R15 2.03068 0.00001 0.00001 -0.00002 -0.00001 2.03067 A1 1.89878 -0.00004 -0.00004 -0.00024 -0.00028 1.89850 A2 1.90306 -0.00002 0.00001 -0.00065 -0.00064 1.90242 A3 1.94445 -0.00007 0.00002 -0.00060 -0.00057 1.94388 A4 1.87856 0.00004 0.00003 0.00078 0.00081 1.87937 A5 1.91220 0.00009 0.00001 0.00092 0.00092 1.91313 A6 1.92539 0.00002 -0.00004 -0.00017 -0.00021 1.92519 A7 1.89878 -0.00004 -0.00004 -0.00024 -0.00028 1.89850 A8 1.90306 -0.00002 0.00001 -0.00065 -0.00064 1.90242 A9 1.94445 -0.00007 0.00002 -0.00060 -0.00057 1.94388 A10 1.87856 0.00004 0.00003 0.00078 0.00081 1.87937 A11 1.91220 0.00009 0.00001 0.00092 0.00092 1.91313 A12 1.92539 0.00002 -0.00004 -0.00017 -0.00021 1.92519 A13 2.17803 -0.00010 0.00001 -0.00060 -0.00059 2.17744 A14 2.01600 0.00007 -0.00005 0.00059 0.00054 2.01654 A15 2.08904 0.00003 0.00005 -0.00002 0.00002 2.08906 A16 2.12711 -0.00003 -0.00001 -0.00026 -0.00027 2.12684 A17 2.12616 -0.00002 0.00002 -0.00025 -0.00024 2.12592 A18 2.02992 0.00006 -0.00001 0.00051 0.00050 2.03042 A19 2.17803 -0.00010 0.00001 -0.00060 -0.00059 2.17744 A20 2.01600 0.00007 -0.00005 0.00059 0.00054 2.01654 A21 2.08904 0.00003 0.00005 -0.00002 0.00002 2.08906 A22 2.12711 -0.00003 -0.00001 -0.00026 -0.00027 2.12684 A23 2.12616 -0.00002 0.00002 -0.00025 -0.00024 2.12592 A24 2.02992 0.00006 -0.00001 0.00051 0.00050 2.03042 D1 1.13421 0.00001 -0.00023 -0.00117 -0.00140 1.13281 D2 -3.10478 0.00002 -0.00020 -0.00074 -0.00094 -3.10572 D3 -0.97560 -0.00002 -0.00023 -0.00178 -0.00201 -0.97761 D4 -3.10478 0.00002 -0.00020 -0.00074 -0.00094 -3.10572 D5 -1.06058 0.00003 -0.00018 -0.00031 -0.00049 -1.06107 D6 1.06860 -0.00001 -0.00020 -0.00135 -0.00155 1.06705 D7 -0.97560 -0.00002 -0.00023 -0.00178 -0.00201 -0.97761 D8 1.06860 -0.00001 -0.00020 -0.00135 -0.00155 1.06705 D9 -3.08541 -0.00005 -0.00022 -0.00239 -0.00261 -3.08803 D10 -2.01245 0.00002 -0.00065 0.00371 0.00305 -2.00940 D11 1.11275 0.00000 -0.00051 0.00156 0.00105 1.11379 D12 2.16880 0.00007 -0.00063 0.00378 0.00316 2.17195 D13 -0.98919 0.00004 -0.00049 0.00163 0.00115 -0.98804 D14 0.10375 -0.00004 -0.00065 0.00237 0.00172 0.10547 D15 -3.05423 -0.00007 -0.00051 0.00022 -0.00029 -3.05452 D16 -2.01245 0.00002 -0.00065 0.00371 0.00305 -2.00940 D17 1.11275 0.00000 -0.00051 0.00156 0.00105 1.11379 D18 2.16880 0.00007 -0.00063 0.00378 0.00316 2.17195 D19 -0.98919 0.00004 -0.00049 0.00163 0.00115 -0.98804 D20 0.10375 -0.00004 -0.00065 0.00237 0.00172 0.10547 D21 -3.05423 -0.00007 -0.00051 0.00022 -0.00029 -3.05452 D22 3.12693 0.00001 0.00036 -0.00027 0.00008 3.12701 D23 -0.01721 0.00000 0.00013 -0.00091 -0.00079 -0.01800 D24 0.00237 0.00004 0.00021 0.00195 0.00217 0.00453 D25 3.14141 0.00003 -0.00002 0.00131 0.00129 -3.14048 D26 3.12693 0.00001 0.00036 -0.00027 0.00008 3.12701 D27 -0.01721 0.00000 0.00013 -0.00091 -0.00079 -0.01800 D28 0.00237 0.00004 0.00021 0.00195 0.00217 0.00453 D29 3.14141 0.00003 -0.00002 0.00131 0.00129 -3.14048 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.009313 0.001800 NO RMS Displacement 0.003050 0.001200 NO Predicted change in Energy=-8.523089D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253523 0.316979 0.058499 2 6 0 1.297543 0.314682 -0.000072 3 1 0 -0.633669 -0.349754 -0.711121 4 1 0 -0.570916 -0.073395 1.018227 5 1 0 1.612431 0.740635 -0.949160 6 1 0 1.681350 0.950096 0.789326 7 6 0 -0.809810 1.703611 -0.152660 8 6 0 -1.476261 2.390335 0.750885 9 1 0 -0.615378 2.139890 -1.117981 10 1 0 -1.840507 3.380781 0.554702 11 1 0 -1.688251 1.988661 1.724769 12 6 0 1.851003 -1.082384 0.136610 13 6 0 2.589925 -1.501715 1.141745 14 1 0 1.589873 -1.764755 -0.654699 15 1 0 2.948872 -2.511715 1.198352 16 1 0 2.869561 -0.850452 1.949452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552173 0.000000 3 H 1.086904 2.162555 0.000000 4 H 1.083609 2.163025 1.752415 0.000000 5 H 2.162555 1.086904 2.508102 3.049633 0.000000 6 H 2.163025 1.083609 3.049633 2.484478 1.752415 7 C 1.508904 2.528507 2.135231 2.141448 2.725617 8 C 2.504654 3.544893 3.217998 2.638387 3.892516 9 H 2.199557 2.870606 2.522736 3.076361 2.636200 10 H 3.485917 4.422228 4.120153 3.709184 4.599430 11 H 2.762140 3.833047 3.537497 2.449431 4.427411 12 C 2.528507 1.508904 2.725617 2.767851 2.135231 13 C 3.544893 2.504654 3.892516 3.470774 3.217998 14 H 2.870606 2.199557 2.636200 3.213781 2.522736 15 H 4.422228 3.485917 4.599430 4.285645 4.120153 16 H 3.833047 2.762140 4.427411 3.647997 3.537497 6 7 8 9 10 6 H 0.000000 7 C 2.767851 0.000000 8 C 3.470774 1.316108 0.000000 9 H 3.213781 1.077027 2.072801 0.000000 10 H 4.285645 2.091793 1.073381 2.416324 0.000000 11 H 3.647997 2.092284 1.074584 3.042228 1.824894 12 C 2.141448 3.863337 4.848484 4.247362 5.807056 13 C 2.638387 4.848484 5.642224 5.351786 6.619072 14 H 3.076361 4.247362 5.351786 4.508217 6.301325 15 H 3.709184 5.807056 6.619072 6.301325 7.620626 16 H 2.449431 4.947715 5.552066 5.522327 6.483317 11 12 13 14 15 11 H 0.000000 12 C 4.947715 0.000000 13 C 5.552066 1.316108 0.000000 14 H 5.522327 1.077027 2.072801 0.000000 15 H 6.483317 2.091793 1.073381 2.416324 0.000000 16 H 5.374449 2.092284 1.074584 3.042228 1.824894 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431168 0.645294 -0.309033 2 6 0 0.431168 -0.645294 -0.309033 3 1 0 -1.084666 0.629400 -1.177392 4 1 0 -1.058230 0.650621 0.574695 5 1 0 1.084666 -0.629400 -1.177392 6 1 0 1.058230 -0.650621 0.574695 7 6 0 0.431168 1.882933 -0.346662 8 6 0 0.505107 2.775525 0.617679 9 1 0 1.028874 2.005598 -1.234180 10 1 0 1.145509 3.634047 0.547160 11 1 0 -0.074992 2.686178 1.517809 12 6 0 -0.431168 -1.882933 -0.346662 13 6 0 -0.505107 -2.775525 0.617679 14 1 0 -1.028874 -2.005598 -1.234180 15 1 0 -1.145509 -3.634047 0.547160 16 1 0 0.074992 -2.686178 1.517809 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4121703 1.4221715 1.3775953 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 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 213.2997427032 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.692602280 A.U. after 8 cycles Convg = 0.5846D-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 -0.000136019 0.000022544 -0.000006208 2 6 0.000135408 -0.000024798 -0.000009882 3 1 0.000007258 0.000009196 0.000005907 4 1 -0.000000715 -0.000006967 0.000009658 5 1 -0.000006702 -0.000007146 0.000008727 6 1 0.000001359 0.000009342 0.000007295 7 6 0.000057882 0.000000998 0.000013067 8 6 -0.000038289 -0.000025875 -0.000019419 9 1 -0.000022830 -0.000018160 -0.000019915 10 1 0.000022939 0.000013814 0.000018601 11 1 -0.000008714 0.000002999 0.000003011 12 6 -0.000056736 0.000003229 0.000017106 13 6 0.000036467 0.000019153 -0.000028565 14 1 0.000021095 0.000011759 -0.000025774 15 1 -0.000021347 -0.000007940 0.000023330 16 1 0.000008945 -0.000002149 0.000003062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136019 RMS 0.000034035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000118580 RMS 0.000017640 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 1 2 3 4 5 6 DE= -7.12D-07 DEPred=-8.52D-07 R= 8.36D-01 Trust test= 8.36D-01 RLast= 9.70D-03 DXMaxT set to 5.89D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00242 0.01260 0.01830 Eigenvalues --- 0.02681 0.02681 0.02991 0.03935 0.04087 Eigenvalues --- 0.04809 0.05160 0.05367 0.08651 0.08967 Eigenvalues --- 0.12561 0.12625 0.14957 0.15998 0.16000 Eigenvalues --- 0.16000 0.16016 0.16090 0.20421 0.21718 Eigenvalues --- 0.21955 0.22000 0.27556 0.28519 0.29556 Eigenvalues --- 0.36865 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37251 0.37262 0.37347 Eigenvalues --- 0.53930 0.62048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.27706844D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88865 0.15886 -0.02446 -0.02305 Iteration 1 RMS(Cart)= 0.00034995 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 1.76D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93318 0.00012 0.00009 0.00032 0.00041 2.93359 R2 2.05395 -0.00001 -0.00002 -0.00001 -0.00004 2.05392 R3 2.04772 0.00001 -0.00003 0.00006 0.00003 2.04775 R4 2.85142 -0.00003 0.00000 -0.00012 -0.00012 2.85130 R5 2.05395 -0.00001 -0.00002 -0.00001 -0.00004 2.05392 R6 2.04772 0.00001 -0.00003 0.00006 0.00003 2.04775 R7 2.85142 -0.00003 0.00000 -0.00012 -0.00012 2.85130 R8 2.48708 0.00001 -0.00001 0.00001 0.00000 2.48708 R9 2.03529 0.00001 -0.00001 0.00002 0.00001 2.03530 R10 2.02840 0.00000 0.00001 0.00000 0.00000 2.02840 R11 2.03067 0.00000 -0.00001 0.00002 0.00001 2.03068 R12 2.48708 0.00001 -0.00001 0.00001 0.00000 2.48708 R13 2.03529 0.00001 -0.00001 0.00002 0.00001 2.03530 R14 2.02840 0.00000 0.00001 0.00000 0.00000 2.02840 R15 2.03067 0.00000 -0.00001 0.00002 0.00001 2.03068 A1 1.89850 0.00000 0.00009 -0.00017 -0.00009 1.89842 A2 1.90242 0.00000 0.00005 -0.00012 -0.00006 1.90236 A3 1.94388 0.00000 0.00003 -0.00012 -0.00009 1.94379 A4 1.87937 0.00000 -0.00012 0.00020 0.00008 1.87945 A5 1.91313 0.00000 -0.00009 0.00017 0.00008 1.91320 A6 1.92519 0.00001 0.00004 0.00005 0.00009 1.92527 A7 1.89850 0.00000 0.00009 -0.00017 -0.00009 1.89842 A8 1.90242 0.00000 0.00005 -0.00012 -0.00006 1.90236 A9 1.94388 0.00000 0.00003 -0.00012 -0.00009 1.94379 A10 1.87937 0.00000 -0.00012 0.00020 0.00008 1.87945 A11 1.91313 0.00000 -0.00009 0.00017 0.00008 1.91320 A12 1.92519 0.00001 0.00004 0.00005 0.00009 1.92527 A13 2.17744 -0.00001 0.00004 -0.00008 -0.00004 2.17740 A14 2.01654 -0.00001 0.00003 -0.00006 -0.00003 2.01651 A15 2.08906 0.00001 -0.00007 0.00015 0.00007 2.08914 A16 2.12684 0.00001 0.00003 0.00001 0.00003 2.12687 A17 2.12592 0.00000 -0.00001 0.00003 0.00002 2.12594 A18 2.03042 -0.00001 -0.00001 -0.00004 -0.00005 2.03037 A19 2.17744 -0.00001 0.00004 -0.00008 -0.00004 2.17740 A20 2.01654 -0.00001 0.00003 -0.00006 -0.00003 2.01651 A21 2.08906 0.00001 -0.00007 0.00015 0.00007 2.08914 A22 2.12684 0.00001 0.00003 0.00001 0.00003 2.12687 A23 2.12592 0.00000 -0.00001 0.00003 0.00002 2.12594 A24 2.03042 -0.00001 -0.00001 -0.00004 -0.00005 2.03037 D1 1.13281 0.00000 0.00039 -0.00010 0.00029 1.13309 D2 -3.10572 0.00000 0.00032 -0.00002 0.00030 -3.10543 D3 -0.97761 0.00000 0.00043 -0.00012 0.00031 -0.97730 D4 -3.10572 0.00000 0.00032 -0.00002 0.00030 -3.10543 D5 -1.06107 0.00000 0.00026 0.00005 0.00031 -1.06076 D6 1.06705 0.00000 0.00036 -0.00004 0.00032 1.06736 D7 -0.97761 0.00000 0.00043 -0.00012 0.00031 -0.97730 D8 1.06705 0.00000 0.00036 -0.00004 0.00032 1.06736 D9 -3.08803 0.00001 0.00046 -0.00014 0.00032 -3.08770 D10 -2.00940 -0.00001 0.00049 -0.00043 0.00006 -2.00934 D11 1.11379 0.00000 0.00069 -0.00008 0.00062 1.11441 D12 2.17195 0.00000 0.00042 -0.00024 0.00018 2.17213 D13 -0.98804 0.00001 0.00063 0.00010 0.00073 -0.98731 D14 0.10547 -0.00001 0.00060 -0.00062 -0.00002 0.10545 D15 -3.05452 0.00000 0.00081 -0.00027 0.00053 -3.05399 D16 -2.00940 -0.00001 0.00049 -0.00043 0.00006 -2.00934 D17 1.11379 0.00000 0.00069 -0.00008 0.00062 1.11441 D18 2.17195 0.00000 0.00042 -0.00024 0.00018 2.17213 D19 -0.98804 0.00001 0.00063 0.00010 0.00073 -0.98731 D20 0.10547 -0.00001 0.00060 -0.00062 -0.00002 0.10545 D21 -3.05452 0.00000 0.00081 -0.00027 0.00053 -3.05399 D22 3.12701 -0.00002 -0.00028 -0.00016 -0.00044 3.12657 D23 -0.01800 0.00000 -0.00009 0.00022 0.00013 -0.01787 D24 0.00453 -0.00003 -0.00050 -0.00052 -0.00102 0.00352 D25 -3.14048 -0.00001 -0.00030 -0.00014 -0.00045 -3.14092 D26 3.12701 -0.00002 -0.00028 -0.00016 -0.00044 3.12657 D27 -0.01800 0.00000 -0.00009 0.00022 0.00013 -0.01787 D28 0.00453 -0.00003 -0.00050 -0.00052 -0.00102 0.00352 D29 -3.14048 -0.00001 -0.00030 -0.00014 -0.00045 -3.14092 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001048 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-9.131560D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5522 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0836 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3161 -DE/DX = 0.0 ! ! R9 R(7,9) 1.077 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7763 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0009 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.376 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.6802 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.614 -DE/DX = 0.0 ! ! A6 A(4,1,7) 110.3051 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.7763 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.0009 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.376 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.6802 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.614 -DE/DX = 0.0 ! ! A12 A(6,2,12) 110.3051 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.7582 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.539 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6945 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8588 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8063 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3346 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.7582 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.539 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6945 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8588 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8063 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3346 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 64.905 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.9448 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -56.0129 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -177.9448 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -60.7946 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) 61.1373 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -56.0129 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 61.1373 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -176.9308 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -115.1302 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 63.8155 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 124.4436 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -56.6106 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 6.0432 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -175.0111 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -115.1302 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 63.8155 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 124.4436 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -56.6106 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 6.0432 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -175.0111 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.1648 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -1.0311 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.2598 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9361 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.1648 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -1.0311 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2598 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9361 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253523 0.316979 0.058499 2 6 0 1.297543 0.314682 -0.000072 3 1 0 -0.633669 -0.349754 -0.711121 4 1 0 -0.570916 -0.073395 1.018227 5 1 0 1.612431 0.740635 -0.949160 6 1 0 1.681350 0.950096 0.789326 7 6 0 -0.809810 1.703611 -0.152660 8 6 0 -1.476261 2.390335 0.750885 9 1 0 -0.615378 2.139890 -1.117981 10 1 0 -1.840507 3.380781 0.554702 11 1 0 -1.688251 1.988661 1.724769 12 6 0 1.851003 -1.082384 0.136610 13 6 0 2.589925 -1.501715 1.141745 14 1 0 1.589873 -1.764755 -0.654699 15 1 0 2.948872 -2.511715 1.198352 16 1 0 2.869561 -0.850452 1.949452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552173 0.000000 3 H 1.086904 2.162555 0.000000 4 H 1.083609 2.163025 1.752415 0.000000 5 H 2.162555 1.086904 2.508102 3.049633 0.000000 6 H 2.163025 1.083609 3.049633 2.484478 1.752415 7 C 1.508904 2.528507 2.135231 2.141448 2.725617 8 C 2.504654 3.544893 3.217998 2.638387 3.892516 9 H 2.199557 2.870606 2.522736 3.076361 2.636200 10 H 3.485917 4.422228 4.120153 3.709184 4.599430 11 H 2.762140 3.833047 3.537497 2.449431 4.427411 12 C 2.528507 1.508904 2.725617 2.767851 2.135231 13 C 3.544893 2.504654 3.892516 3.470774 3.217998 14 H 2.870606 2.199557 2.636200 3.213781 2.522736 15 H 4.422228 3.485917 4.599430 4.285645 4.120153 16 H 3.833047 2.762140 4.427411 3.647997 3.537497 6 7 8 9 10 6 H 0.000000 7 C 2.767851 0.000000 8 C 3.470774 1.316108 0.000000 9 H 3.213781 1.077027 2.072801 0.000000 10 H 4.285645 2.091793 1.073381 2.416324 0.000000 11 H 3.647997 2.092284 1.074584 3.042228 1.824894 12 C 2.141448 3.863337 4.848484 4.247362 5.807056 13 C 2.638387 4.848484 5.642224 5.351786 6.619072 14 H 3.076361 4.247362 5.351786 4.508217 6.301325 15 H 3.709184 5.807056 6.619072 6.301325 7.620626 16 H 2.449431 4.947715 5.552066 5.522327 6.483317 11 12 13 14 15 11 H 0.000000 12 C 4.947715 0.000000 13 C 5.552066 1.316108 0.000000 14 H 5.522327 1.077027 2.072801 0.000000 15 H 6.483317 2.091793 1.073381 2.416324 0.000000 16 H 5.374449 2.092284 1.074584 3.042228 1.824894 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431168 0.645294 -0.309033 2 6 0 0.431168 -0.645294 -0.309033 3 1 0 -1.084666 0.629400 -1.177392 4 1 0 -1.058230 0.650621 0.574695 5 1 0 1.084666 -0.629400 -1.177392 6 1 0 1.058230 -0.650621 0.574695 7 6 0 0.431168 1.882933 -0.346662 8 6 0 0.505107 2.775525 0.617679 9 1 0 1.028874 2.005598 -1.234180 10 1 0 1.145509 3.634047 0.547160 11 1 0 -0.074992 2.686178 1.517809 12 6 0 -0.431168 -1.882933 -0.346662 13 6 0 -0.505107 -2.775525 0.617679 14 1 0 -1.028874 -2.005598 -1.234180 15 1 0 -1.145509 -3.634047 0.547160 16 1 0 0.074992 -2.686178 1.517809 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4121703 1.4221715 1.3775953 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17240 -11.16817 -11.16796 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09903 -1.05385 -0.97655 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66087 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59557 -0.54877 -0.51612 -0.50734 -0.48283 Alpha occ. eigenvalues -- -0.46331 -0.37326 -0.35182 Alpha virt. eigenvalues -- 0.18369 0.19668 0.27887 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30701 0.33669 0.35885 0.36284 0.36850 Alpha virt. eigenvalues -- 0.38331 0.39351 0.43987 0.51372 0.52699 Alpha virt. eigenvalues -- 0.60496 0.60503 0.86230 0.89315 0.93992 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01449 1.02005 Alpha virt. eigenvalues -- 1.08618 1.10577 1.12085 1.12151 1.12709 Alpha virt. eigenvalues -- 1.16560 1.19381 1.28793 1.31664 1.34271 Alpha virt. eigenvalues -- 1.36628 1.38630 1.39104 1.41123 1.41352 Alpha virt. eigenvalues -- 1.45484 1.47140 1.62023 1.64196 1.73408 Alpha virt. eigenvalues -- 1.73437 1.79836 1.99836 2.14840 2.23394 Alpha virt. eigenvalues -- 2.53131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464948 0.233588 0.385508 0.389220 -0.050100 -0.042683 2 C 0.233588 5.464948 -0.050100 -0.042683 0.385508 0.389220 3 H 0.385508 -0.050100 0.512174 -0.022519 -0.000969 0.003076 4 H 0.389220 -0.042683 -0.022519 0.488048 0.003076 -0.001121 5 H -0.050100 0.385508 -0.000969 0.003076 0.512174 -0.022519 6 H -0.042683 0.389220 0.003076 -0.001121 -0.022519 0.488048 7 C 0.272615 -0.081875 -0.048096 -0.047380 0.000338 0.000410 8 C -0.079754 0.000822 0.000964 0.001735 0.000192 0.000843 9 H -0.040291 -0.000067 -0.000489 0.002134 0.001577 0.000191 10 H 0.002631 -0.000068 -0.000062 0.000057 0.000000 -0.000009 11 H -0.001869 0.000055 0.000057 0.002200 0.000004 0.000054 12 C -0.081875 0.272615 0.000338 0.000410 -0.048096 -0.047380 13 C 0.000822 -0.079754 0.000192 0.000843 0.000964 0.001735 14 H -0.000067 -0.040291 0.001577 0.000191 -0.000489 0.002134 15 H -0.000068 0.002631 0.000000 -0.000009 -0.000062 0.000057 16 H 0.000055 -0.001869 0.000004 0.000054 0.000057 0.002200 7 8 9 10 11 12 1 C 0.272615 -0.079754 -0.040291 0.002631 -0.001869 -0.081875 2 C -0.081875 0.000822 -0.000067 -0.000068 0.000055 0.272615 3 H -0.048096 0.000964 -0.000489 -0.000062 0.000057 0.000338 4 H -0.047380 0.001735 0.002134 0.000057 0.002200 0.000410 5 H 0.000338 0.000192 0.001577 0.000000 0.000004 -0.048096 6 H 0.000410 0.000843 0.000191 -0.000009 0.000054 -0.047380 7 C 5.269463 0.545282 0.397886 -0.051333 -0.054734 0.004571 8 C 0.545282 5.194376 -0.040762 0.396087 0.399768 -0.000035 9 H 0.397886 -0.040762 0.460088 -0.002133 0.002314 -0.000063 10 H -0.051333 0.396087 -0.002133 0.466455 -0.021609 0.000001 11 H -0.054734 0.399768 0.002314 -0.021609 0.468195 -0.000002 12 C 0.004571 -0.000035 -0.000063 0.000001 -0.000002 5.269463 13 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.545282 14 H -0.000063 0.000000 0.000002 0.000000 0.000000 0.397886 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051333 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054734 13 14 15 16 1 C 0.000822 -0.000067 -0.000068 0.000055 2 C -0.079754 -0.040291 0.002631 -0.001869 3 H 0.000192 0.001577 0.000000 0.000004 4 H 0.000843 0.000191 -0.000009 0.000054 5 H 0.000964 -0.000489 -0.000062 0.000057 6 H 0.001735 0.002134 0.000057 0.002200 7 C -0.000035 -0.000063 0.000001 -0.000002 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.545282 0.397886 -0.051333 -0.054734 13 C 5.194376 -0.040762 0.396087 0.399768 14 H -0.040762 0.460088 -0.002133 0.002314 15 H 0.396087 -0.002133 0.466455 -0.021609 16 H 0.399768 0.002314 -0.021609 0.468195 Mulliken atomic charges: 1 1 C -0.452680 2 C -0.452680 3 H 0.218344 4 H 0.225742 5 H 0.218344 6 H 0.225742 7 C -0.207048 8 C -0.419519 9 H 0.219613 10 H 0.209983 11 H 0.205566 12 C -0.207048 13 C -0.419519 14 H 0.219613 15 H 0.209983 16 H 0.205566 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008594 2 C -0.008594 7 C 0.012564 8 C -0.003970 12 C 0.012564 13 C -0.003970 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2022 Tot= 0.2022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0000 YY= -39.8962 ZZ= -37.1325 XY= 2.0154 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9905 YY= -0.8866 ZZ= 1.8771 XY= 2.0154 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0804 XYY= 0.0000 XXY= 0.0000 XXZ= -2.3125 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.3931 XYZ= -3.7343 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.9009 YYYY= -989.5076 ZZZZ= -120.6791 XXXY= -82.4706 XXXZ= 0.0000 YYYX= -33.8301 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.0236 XXZZ= -39.1498 YYZZ= -179.7494 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.4163 N-N= 2.132997427032D+02 E-N=-9.647803270178D+02 KE= 2.312831661242D+02 Symmetry A KE= 1.169403123140D+02 Symmetry B KE= 1.143428538102D+02 1|1|UNPC-CHWS-124|FOpt|RHF|3-21G|C6H10|YC5410|31-Jan-2013|0||# opt hf/ 3-21g geom=connectivity||anti1_1,5-hexadiene_opt||0,1|C,-0.2535226375, 0.3169793106,0.0584993858|C,1.2975432285,0.3146815215,-0.0000717669|H, -0.6336689298,-0.3497540352,-0.7111209749|H,-0.5709159221,-0.073394756 7,1.0182274791|H,1.6124311564,0.7406352937,-0.9491602952|H,1.681349793 5,0.9500963816,0.7893260408|C,-0.8098102147,1.703611207,-0.152659987|C ,-1.4762608249,2.390335228,0.7508853848|H,-0.6153783316,2.1398900897,- 1.1179811803|H,-1.8405069813,3.3807813444,0.5547023842|H,-1.6882511943 ,1.9886609201,1.7247687174|C,1.8510029256,-1.0823842216,0.1366097556|C ,2.589925007,-1.5017149344,1.1417447945|H,1.5898728493,-1.7647551212,- 0.654698696|H,2.9488715388,-2.5117147338,1.1983516326|H,2.8695613156,- 0.8504517725,1.949451883||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6 926023|RMSD=5.846e-009|RMSF=3.404e-005|Dipole=-0.0029888,-0.0110275,-0 .0787155|Quadrupole=-2.0578126,0.6874412,1.3703715,-0.5949346,0.214469 5,0.1217944|PG=C02 [X(C6H10)]||@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 31 14:23:33 2013.