Entering Link 1 = C:\G09W\l1.exe PID= 4280. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 30-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\IRC_CHAI R_I.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C(Iso=12) 1.52196 -0.06807 -0.279 H(Iso=1) 1.64029 -0.08121 -1.34935 C(Iso=12) 2.046 -1.03239 0.44612 H(Iso=1) 2.59593 -1.84003 0.0019 H(Iso=1) 1.94395 -1.0572 1.51546 C(Iso=12) 0.72917 1.09289 0.26607 H(Iso=1) 1.20444 2.02409 -0.03017 H(Iso=1) 0.71877 1.06155 1.35037 C(Iso=12) -1.52192 -0.06895 0.279 H(Iso=1) -1.64024 -0.08216 1.34935 C(Iso=12) -2.0454 -1.03357 -0.44612 H(Iso=1) -2.59487 -1.84152 -0.0019 H(Iso=1) -1.94334 -1.05831 -1.51547 C(Iso=12) -0.7298 1.09247 -0.26607 H(Iso=1) -1.2056 2.0234 0.03018 H(Iso=1) -0.71938 1.06115 -1.35037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.077 estimate D2E/DX2 ! ! R2 R(1,3) 1.3154 estimate D2E/DX2 ! ! R3 R(1,6) 1.5078 estimate D2E/DX2 ! ! R4 R(3,4) 1.0733 estimate D2E/DX2 ! ! R5 R(3,5) 1.0745 estimate D2E/DX2 ! ! R6 R(6,7) 1.0866 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,14) 1.553 estimate D2E/DX2 ! ! R9 R(9,10) 1.077 estimate D2E/DX2 ! ! R10 R(9,11) 1.3154 estimate D2E/DX2 ! ! R11 R(9,14) 1.5078 estimate D2E/DX2 ! ! R12 R(11,12) 1.0733 estimate D2E/DX2 ! ! R13 R(11,13) 1.0745 estimate D2E/DX2 ! ! R14 R(14,15) 1.0866 estimate D2E/DX2 ! ! R15 R(14,16) 1.0848 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6799 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.2424 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.075 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8426 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8497 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.3073 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.3484 estimate D2E/DX2 ! ! A8 A(1,6,8) 110.129 estimate D2E/DX2 ! ! A9 A(1,6,14) 111.7085 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5446 estimate D2E/DX2 ! ! A11 A(7,6,14) 108.5248 estimate D2E/DX2 ! ! A12 A(8,6,14) 109.4799 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.6799 estimate D2E/DX2 ! ! A14 A(10,9,14) 115.2424 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.075 estimate D2E/DX2 ! ! A16 A(9,11,12) 121.8426 estimate D2E/DX2 ! ! A17 A(9,11,13) 121.8497 estimate D2E/DX2 ! ! A18 A(12,11,13) 116.3073 estimate D2E/DX2 ! ! A19 A(6,14,9) 111.7085 estimate D2E/DX2 ! ! A20 A(6,14,15) 108.5248 estimate D2E/DX2 ! ! A21 A(6,14,16) 109.4799 estimate D2E/DX2 ! ! A22 A(9,14,15) 109.3484 estimate D2E/DX2 ! ! A23 A(9,14,16) 110.129 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5446 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.1492 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.608 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 179.5232 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -0.234 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -58.1902 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -176.1581 estimate D2E/DX2 ! ! D7 D(2,1,6,14) 61.9578 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 122.4111 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 4.4432 estimate D2E/DX2 ! ! D10 D(3,1,6,14) -117.4409 estimate D2E/DX2 ! ! D11 D(1,6,14,9) 68.0255 estimate D2E/DX2 ! ! D12 D(1,6,14,15) -171.3447 estimate D2E/DX2 ! ! D13 D(1,6,14,16) -54.2316 estimate D2E/DX2 ! ! D14 D(7,6,14,9) -171.3447 estimate D2E/DX2 ! ! D15 D(7,6,14,15) -50.7148 estimate D2E/DX2 ! ! D16 D(7,6,14,16) 66.3982 estimate D2E/DX2 ! ! D17 D(8,6,14,9) -54.2316 estimate D2E/DX2 ! ! D18 D(8,6,14,15) 66.3982 estimate D2E/DX2 ! ! D19 D(8,6,14,16) -176.4887 estimate D2E/DX2 ! ! D20 D(10,9,11,12) 0.1492 estimate D2E/DX2 ! ! D21 D(10,9,11,13) -179.608 estimate D2E/DX2 ! ! D22 D(14,9,11,12) 179.5232 estimate D2E/DX2 ! ! D23 D(14,9,11,13) -0.234 estimate D2E/DX2 ! ! D24 D(10,9,14,6) 61.9578 estimate D2E/DX2 ! ! D25 D(10,9,14,15) -58.1902 estimate D2E/DX2 ! ! D26 D(10,9,14,16) -176.1581 estimate D2E/DX2 ! ! D27 D(11,9,14,6) -117.4409 estimate D2E/DX2 ! ! D28 D(11,9,14,15) 122.4111 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 4.4432 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521960 -0.068070 -0.279003 2 1 0 1.640288 -0.081206 -1.349355 3 6 0 2.046000 -1.032395 0.446120 4 1 0 2.595930 -1.840029 0.001897 5 1 0 1.943951 -1.057198 1.515463 6 6 0 0.729171 1.092892 0.266070 7 1 0 1.204439 2.024091 -0.030171 8 1 0 0.718767 1.061554 1.350372 9 6 0 -1.521921 -0.068947 0.279002 10 1 0 -1.640241 -0.082156 1.349355 11 6 0 -2.045405 -1.033571 -0.446124 12 1 0 -2.594870 -1.841524 -0.001904 13 1 0 -1.943342 -1.058311 -1.515467 14 6 0 -0.729800 1.092473 -0.266066 15 1 0 -1.205604 2.023397 0.030179 16 1 0 -0.719378 1.061145 -1.350368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076953 0.000000 3 C 1.315425 2.071978 0.000000 4 H 2.090970 2.415076 1.073327 0.000000 5 H 2.092022 3.041702 1.074487 1.824495 0.000000 6 C 1.507797 2.195049 2.506651 3.486632 2.767591 7 H 2.130698 2.522398 3.205805 4.107153 3.525649 8 H 2.139166 3.073049 2.638909 3.709624 2.453047 9 C 3.094605 3.556861 3.699488 4.491126 3.810215 10 H 3.556861 4.247930 3.912436 4.780262 3.718162 11 C 3.699488 3.912436 4.187564 4.732133 4.445598 12 H 4.491126 4.780262 4.732133 5.190801 4.849584 13 H 3.810215 3.718162 4.445598 4.849584 4.929257 14 C 2.533269 2.858034 3.567539 4.442055 3.865730 15 H 3.451005 3.798891 4.481495 5.420196 4.649283 16 H 2.728836 2.621639 3.906097 4.608329 4.449009 6 7 8 9 10 6 C 0.000000 7 H 1.086632 0.000000 8 H 1.084805 1.751643 0.000000 9 C 2.533269 3.451005 2.728836 0.000000 10 H 2.858034 3.798891 2.621639 1.076953 0.000000 11 C 3.567539 4.481495 3.906097 1.315425 2.071978 12 H 4.442055 5.420196 4.608329 2.090970 2.415076 13 H 3.865730 4.649283 4.449009 2.092022 3.041702 14 C 1.552986 2.159824 2.170754 1.507797 2.195049 15 H 2.159824 2.410799 2.524135 2.130698 2.522397 16 H 2.170754 2.524135 3.059780 2.139166 3.073049 11 12 13 14 15 11 C 0.000000 12 H 1.073327 0.000000 13 H 1.074487 1.824495 0.000000 14 C 2.506651 3.486632 2.767591 0.000000 15 H 3.205805 4.107153 3.525649 1.086632 0.000000 16 H 2.638909 3.709624 2.453047 1.084805 1.751643 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 -0.270254 1.523518 -0.070771 2 1 0 -1.339909 1.647990 -0.083944 3 6 0 0.457867 2.043106 -1.035245 4 1 0 0.016811 2.595346 -1.843039 5 1 0 1.526606 1.934908 -1.060016 6 6 0 0.270254 0.727945 1.090421 7 1 0 -0.023252 1.205175 2.021482 8 1 0 1.354479 0.711303 1.059088 9 6 0 0.270254 -1.523518 -0.070771 10 1 0 1.339909 -1.647990 -0.083944 11 6 0 -0.457867 -2.043106 -1.035245 12 1 0 -0.016811 -2.595346 -1.843039 13 1 0 -1.526606 -1.934908 -1.060016 14 6 0 -0.270254 -0.727945 1.090421 15 1 0 0.023252 -1.205175 2.021482 16 1 0 -1.354479 -0.711303 1.059088 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4830425 2.3002594 1.8341646 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 219.4068732136 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) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (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) = -231.691530277 A.U. after 11 cycles Convg = 0.4422D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16929 -11.16909 -11.16849 -11.16826 -11.15405 Alpha occ. eigenvalues -- -11.15404 -1.09878 -1.04753 -0.97656 -0.86543 Alpha occ. eigenvalues -- -0.75697 -0.75509 -0.64865 -0.63601 -0.60079 Alpha occ. eigenvalues -- -0.59403 -0.55659 -0.51883 -0.50262 -0.47207 Alpha occ. eigenvalues -- -0.46678 -0.36031 -0.35690 Alpha virt. eigenvalues -- 0.19133 0.19466 0.28456 0.29060 0.30595 Alpha virt. eigenvalues -- 0.32815 0.33166 0.35697 0.36504 0.37605 Alpha virt. eigenvalues -- 0.38486 0.38551 0.43616 0.50407 0.52768 Alpha virt. eigenvalues -- 0.59531 0.61905 0.85021 0.89512 0.93271 Alpha virt. eigenvalues -- 0.94208 0.95126 1.01924 1.02833 1.05510 Alpha virt. eigenvalues -- 1.08876 1.09184 1.11741 1.12281 1.14754 Alpha virt. eigenvalues -- 1.19786 1.22763 1.28216 1.30676 1.34632 Alpha virt. eigenvalues -- 1.34954 1.37063 1.40093 1.40380 1.44230 Alpha virt. eigenvalues -- 1.46276 1.49006 1.62558 1.63045 1.66849 Alpha virt. eigenvalues -- 1.71427 1.78120 1.97636 2.17897 2.28313 Alpha virt. eigenvalues -- 2.48224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268524 0.398402 0.548027 -0.051184 -0.054789 0.269419 2 H 0.398402 0.462670 -0.040595 -0.002178 0.002338 -0.041338 3 C 0.548027 -0.040595 5.185467 0.396301 0.399875 -0.078764 4 H -0.051184 -0.002178 0.396301 0.467789 -0.021803 0.002617 5 H -0.054789 0.002338 0.399875 -0.021803 0.471304 -0.002018 6 C 0.269419 -0.041338 -0.078764 0.002617 -0.002018 5.459680 7 H -0.048334 -0.000521 0.001016 -0.000062 0.000064 0.387627 8 H -0.049792 0.002263 0.001858 0.000053 0.002347 0.391175 9 C 0.000823 0.000138 0.000849 0.000008 0.000073 -0.092014 10 H 0.000138 0.000011 0.000018 0.000000 0.000033 -0.000170 11 C 0.000849 0.000018 0.000021 0.000011 0.000003 0.000722 12 H 0.000008 0.000000 0.000011 0.000000 0.000000 -0.000071 13 H 0.000073 0.000033 0.000003 0.000000 0.000000 -0.000009 14 C -0.092014 -0.000170 0.000722 -0.000071 -0.000009 0.246221 15 H 0.003911 -0.000034 -0.000047 0.000001 0.000000 -0.044624 16 H -0.001574 0.001916 0.000130 0.000000 0.000006 -0.041300 7 8 9 10 11 12 1 C -0.048334 -0.049792 0.000823 0.000138 0.000849 0.000008 2 H -0.000521 0.002263 0.000138 0.000011 0.000018 0.000000 3 C 0.001016 0.001858 0.000849 0.000018 0.000021 0.000011 4 H -0.000062 0.000053 0.000008 0.000000 0.000011 0.000000 5 H 0.000064 0.002347 0.000073 0.000033 0.000003 0.000000 6 C 0.387627 0.391175 -0.092014 -0.000170 0.000722 -0.000071 7 H 0.504615 -0.023328 0.003911 -0.000034 -0.000047 0.000001 8 H -0.023328 0.500073 -0.001574 0.001916 0.000130 0.000000 9 C 0.003911 -0.001574 5.268524 0.398402 0.548027 -0.051184 10 H -0.000034 0.001916 0.398402 0.462670 -0.040595 -0.002178 11 C -0.000047 0.000130 0.548027 -0.040595 5.185467 0.396301 12 H 0.000001 0.000000 -0.051184 -0.002178 0.396301 0.467789 13 H 0.000000 0.000006 -0.054789 0.002338 0.399875 -0.021803 14 C -0.044624 -0.041300 0.269419 -0.041338 -0.078764 0.002617 15 H -0.001573 -0.000907 -0.048334 -0.000521 0.001016 -0.000062 16 H -0.000907 0.002890 -0.049792 0.002263 0.001858 0.000053 13 14 15 16 1 C 0.000073 -0.092014 0.003911 -0.001574 2 H 0.000033 -0.000170 -0.000034 0.001916 3 C 0.000003 0.000722 -0.000047 0.000130 4 H 0.000000 -0.000071 0.000001 0.000000 5 H 0.000000 -0.000009 0.000000 0.000006 6 C -0.000009 0.246221 -0.044624 -0.041300 7 H 0.000000 -0.044624 -0.001573 -0.000907 8 H 0.000006 -0.041300 -0.000907 0.002890 9 C -0.054789 0.269419 -0.048334 -0.049792 10 H 0.002338 -0.041338 -0.000521 0.002263 11 C 0.399875 -0.078764 0.001016 0.001858 12 H -0.021803 0.002617 -0.000062 0.000053 13 H 0.471304 -0.002018 0.000064 0.002347 14 C -0.002018 5.459680 0.387627 0.391175 15 H 0.000064 0.387627 0.504615 -0.023328 16 H 0.002347 0.391175 -0.023328 0.500073 Mulliken atomic charges: 1 1 C -0.192487 2 H 0.217047 3 C -0.414891 4 H 0.208519 5 H 0.202575 6 C -0.457152 7 H 0.222198 8 H 0.214191 9 C -0.192487 10 H 0.217047 11 C -0.414891 12 H 0.208519 13 H 0.202575 14 C -0.457152 15 H 0.222198 16 H 0.214191 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024560 3 C -0.003797 6 C -0.020763 9 C 0.024560 11 C -0.003797 14 C -0.020763 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 720.3082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3576 Tot= 0.3576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3591 YY= -41.9598 ZZ= -38.1301 XY= -0.7541 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4572 YY= -3.1435 ZZ= 0.6863 XY= -0.7541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.7656 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1120 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.3699 XYZ= -1.0132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.0715 YYYY= -672.4799 ZZZZ= -261.0199 XXXY= -29.0540 XXXZ= 0.0000 YYYX= -39.7179 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.9716 XXZZ= -63.3539 YYZZ= -130.9675 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.2876 N-N= 2.194068732136D+02 E-N=-9.770835594384D+02 KE= 2.312810802906D+02 Symmetry A KE= 1.166860829294D+02 Symmetry B KE= 1.145949973612D+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 -0.000040768 -0.000102402 0.000014481 2 1 -0.000027296 -0.000029391 -0.000001216 3 6 0.000254922 0.000128497 0.000108504 4 1 0.000018433 0.000006681 0.000013325 5 1 0.000045935 0.000031935 0.000012077 6 6 0.000014270 -0.000034616 -0.000048544 7 1 0.000001570 -0.000006183 -0.000013756 8 1 0.000007362 0.000005556 -0.000003829 9 6 0.000040827 -0.000102378 -0.000014481 10 1 0.000027313 -0.000029375 0.000001216 11 6 -0.000254996 0.000128351 -0.000108504 12 1 -0.000018437 0.000006670 -0.000013325 13 1 -0.000045954 0.000031909 -0.000012077 14 6 -0.000014250 -0.000034624 0.000048544 15 1 -0.000001566 -0.000006184 0.000013756 16 1 -0.000007365 0.000005552 0.000003829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254996 RMS 0.000069271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000943231 RMS 0.000220809 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00663 0.00663 0.01730 0.01730 Eigenvalues --- 0.03208 0.03208 0.03208 0.03208 0.04162 Eigenvalues --- 0.04162 0.05430 0.05430 0.09172 0.09172 Eigenvalues --- 0.12723 0.12723 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21959 Eigenvalues --- 0.22000 0.22000 0.27399 0.31573 0.31573 Eigenvalues --- 0.35205 0.35205 0.35420 0.35420 0.36365 Eigenvalues --- 0.36365 0.36669 0.36669 0.36813 0.36813 Eigenvalues --- 0.63085 0.63085 RFO step: Lambda=-7.28442809D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03187483 RMS(Int)= 0.00032037 Iteration 2 RMS(Cart)= 0.00047198 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000337 ClnCor: largest displacement from symmetrization is 1.37D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03515 0.00000 0.00000 0.00000 0.00000 2.03514 R2 2.48579 0.00008 0.00000 0.00012 0.00012 2.48592 R3 2.84932 0.00005 0.00000 0.00016 0.00016 2.84949 R4 2.02829 0.00000 0.00000 0.00000 0.00000 2.02829 R5 2.03049 0.00001 0.00000 0.00002 0.00002 2.03051 R6 2.05344 0.00000 0.00000 0.00000 0.00000 2.05344 R7 2.04998 0.00000 0.00000 -0.00001 -0.00001 2.04997 R8 2.93472 0.00029 0.00000 0.00104 0.00104 2.93576 R9 2.03515 0.00000 0.00000 0.00000 0.00000 2.03514 R10 2.48579 0.00008 0.00000 0.00012 0.00012 2.48592 R11 2.84932 0.00005 0.00000 0.00016 0.00016 2.84949 R12 2.02829 0.00000 0.00000 0.00000 0.00000 2.02829 R13 2.03049 0.00001 0.00000 0.00002 0.00002 2.03051 R14 2.05344 0.00000 0.00000 0.00000 0.00000 2.05344 R15 2.04998 0.00000 0.00000 -0.00001 -0.00001 2.04997 A1 2.08881 0.00006 0.00000 0.00028 0.00027 2.08908 A2 2.01136 0.00008 0.00000 0.00039 0.00038 2.01174 A3 2.18297 -0.00014 0.00000 -0.00060 -0.00061 2.18236 A4 2.12655 0.00002 0.00000 0.00012 0.00012 2.12667 A5 2.12668 -0.00001 0.00000 -0.00007 -0.00007 2.12661 A6 2.02994 -0.00001 0.00000 -0.00004 -0.00004 2.02991 A7 1.90849 -0.00022 0.00000 -0.00134 -0.00134 1.90715 A8 1.92211 -0.00035 0.00000 -0.00075 -0.00076 1.92136 A9 1.94968 0.00094 0.00000 0.00471 0.00471 1.95439 A10 1.87701 0.00012 0.00000 -0.00083 -0.00083 1.87618 A11 1.89412 -0.00042 0.00000 -0.00290 -0.00290 1.89121 A12 1.91079 -0.00011 0.00000 0.00087 0.00087 1.91165 A13 2.08881 0.00006 0.00000 0.00028 0.00027 2.08908 A14 2.01136 0.00008 0.00000 0.00039 0.00038 2.01174 A15 2.18297 -0.00014 0.00000 -0.00060 -0.00061 2.18236 A16 2.12655 0.00002 0.00000 0.00012 0.00012 2.12667 A17 2.12668 -0.00001 0.00000 -0.00007 -0.00007 2.12661 A18 2.02994 -0.00001 0.00000 -0.00004 -0.00004 2.02991 A19 1.94968 0.00094 0.00000 0.00471 0.00471 1.95439 A20 1.89412 -0.00042 0.00000 -0.00290 -0.00290 1.89121 A21 1.91079 -0.00011 0.00000 0.00087 0.00087 1.91165 A22 1.90849 -0.00022 0.00000 -0.00134 -0.00134 1.90715 A23 1.92211 -0.00035 0.00000 -0.00075 -0.00076 1.92136 A24 1.87701 0.00012 0.00000 -0.00083 -0.00083 1.87618 D1 0.00260 -0.00006 0.00000 -0.00363 -0.00363 -0.00103 D2 -3.13475 -0.00012 0.00000 -0.00570 -0.00570 -3.14045 D3 3.13327 0.00009 0.00000 0.00472 0.00472 3.13799 D4 -0.00408 0.00002 0.00000 0.00265 0.00265 -0.00143 D5 -1.01561 -0.00013 0.00000 -0.01934 -0.01934 -1.03495 D6 -3.07454 0.00006 0.00000 -0.01708 -0.01708 -3.09162 D7 1.08137 -0.00019 0.00000 -0.02087 -0.02087 1.06050 D8 2.13648 -0.00026 0.00000 -0.02736 -0.02736 2.10912 D9 0.07755 -0.00008 0.00000 -0.02510 -0.02510 0.05245 D10 -2.04973 -0.00033 0.00000 -0.02888 -0.02888 -2.07861 D11 1.18727 0.00000 0.00000 -0.01700 -0.01700 1.17027 D12 -2.99053 0.00004 0.00000 -0.01765 -0.01765 -3.00818 D13 -0.94652 -0.00011 0.00000 -0.01981 -0.01981 -0.96633 D14 -2.99053 0.00004 0.00000 -0.01765 -0.01765 -3.00818 D15 -0.88514 0.00008 0.00000 -0.01830 -0.01830 -0.90344 D16 1.15887 -0.00007 0.00000 -0.02046 -0.02046 1.13840 D17 -0.94652 -0.00011 0.00000 -0.01981 -0.01981 -0.96633 D18 1.15887 -0.00007 0.00000 -0.02046 -0.02046 1.13840 D19 -3.08031 -0.00022 0.00000 -0.02262 -0.02263 -3.10293 D20 0.00260 -0.00006 0.00000 -0.00363 -0.00363 -0.00103 D21 -3.13475 -0.00012 0.00000 -0.00570 -0.00570 -3.14045 D22 3.13327 0.00009 0.00000 0.00472 0.00472 3.13799 D23 -0.00408 0.00002 0.00000 0.00265 0.00265 -0.00143 D24 1.08137 -0.00019 0.00000 -0.02087 -0.02087 1.06050 D25 -1.01561 -0.00013 0.00000 -0.01934 -0.01934 -1.03495 D26 -3.07454 0.00006 0.00000 -0.01708 -0.01708 -3.09162 D27 -2.04973 -0.00033 0.00000 -0.02888 -0.02888 -2.07861 D28 2.13648 -0.00026 0.00000 -0.02736 -0.02736 2.10912 D29 0.07755 -0.00008 0.00000 -0.02510 -0.02510 0.05245 Item Value Threshold Converged? Maximum Force 0.000943 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.100668 0.001800 NO RMS Displacement 0.031797 0.001200 NO Predicted change in Energy=-3.680451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523304 -0.079961 -0.273146 2 1 0 1.622600 -0.114282 -1.344960 3 6 0 2.075479 -1.020082 0.462919 4 1 0 2.627447 -1.830382 0.026142 5 1 0 1.997201 -1.020326 1.534561 6 6 0 0.730669 1.085484 0.262747 7 1 0 1.204755 2.013502 -0.045138 8 1 0 0.726180 1.065719 1.347356 9 6 0 -1.523258 -0.080840 0.273145 10 1 0 -1.622534 -0.115222 1.344959 11 6 0 -2.074891 -1.021276 -0.462923 12 1 0 -2.626392 -1.831894 -0.026149 13 1 0 -1.996613 -1.021470 -1.534565 14 6 0 -0.731294 1.085064 -0.262743 15 1 0 -1.205914 2.012807 0.045146 16 1 0 -0.726793 1.065306 -1.347352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076951 0.000000 3 C 1.315491 2.072197 0.000000 4 H 2.091094 2.415499 1.073325 0.000000 5 H 2.092049 3.041855 1.074497 1.824480 0.000000 6 C 1.507884 2.195382 2.506390 3.486548 2.766957 7 H 2.129800 2.528161 3.196704 4.099338 3.511059 8 H 2.138696 3.073197 2.636931 3.707806 2.449924 9 C 3.095154 3.537768 3.724124 4.511126 3.855832 10 H 3.537768 4.215039 3.907949 4.769002 3.735993 11 C 3.724124 3.907949 4.252382 4.796438 4.535623 12 H 4.511126 4.769002 4.796438 5.254099 4.946926 13 H 3.855832 3.735993 4.535623 4.946926 5.036873 14 C 2.537835 2.854898 3.582765 4.456952 3.886857 15 H 3.453929 3.802288 4.487817 5.428178 4.655986 16 H 2.743811 2.628894 3.934292 4.639226 4.480562 6 7 8 9 10 6 C 0.000000 7 H 1.086631 0.000000 8 H 1.084799 1.751104 0.000000 9 C 2.537835 3.453929 2.743811 0.000000 10 H 2.854898 3.802288 2.628894 1.076951 0.000000 11 C 3.582765 4.487817 3.934292 1.315491 2.072197 12 H 4.456952 5.428178 4.639226 2.091094 2.415499 13 H 3.886857 4.655986 4.480562 2.092049 3.041855 14 C 1.553537 2.158156 2.171871 1.507884 2.195382 15 H 2.158156 2.412360 2.515098 2.129800 2.528161 16 H 2.171871 2.515098 3.061467 2.138696 3.073197 11 12 13 14 15 11 C 0.000000 12 H 1.073325 0.000000 13 H 1.074497 1.824480 0.000000 14 C 2.506390 3.486548 2.766957 0.000000 15 H 3.196704 4.099338 3.511059 1.086631 0.000000 16 H 2.636931 3.707806 2.449924 1.084799 1.751104 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 -0.266115 1.524525 -0.081142 2 1 0 -1.337459 1.628755 -0.115493 3 6 0 0.472491 2.073027 -1.021420 4 1 0 0.038265 2.626771 -1.831879 5 1 0 1.543760 1.989806 -1.021639 6 6 0 0.266115 0.729762 1.084533 7 1 0 -0.039580 1.205530 2.012414 8 1 0 1.350692 0.720262 1.064772 9 6 0 0.266115 -1.524525 -0.081142 10 1 0 1.337459 -1.628755 -0.115493 11 6 0 -0.472491 -2.073027 -1.021420 12 1 0 -0.038265 -2.626771 -1.831879 13 1 0 -1.543760 -1.989806 -1.021639 14 6 0 -0.266115 -0.729762 1.084533 15 1 0 0.039580 -1.205530 2.012414 16 1 0 -1.350692 -0.720262 1.064772 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5580777 2.2585699 1.8154864 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 219.0898651572 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) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (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) = -231.691587357 A.U. after 10 cycles Convg = 0.3195D-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 -0.000026953 0.000071392 -0.000068395 2 1 -0.000246430 -0.000185975 0.000006067 3 6 0.000230430 0.000123223 0.000072563 4 1 0.000023986 0.000029583 0.000006788 5 1 -0.000086408 -0.000061853 0.000015434 6 6 -0.000378152 0.000000328 -0.000158279 7 1 0.000070388 0.000083889 0.000018699 8 1 -0.000135969 -0.000060744 0.000022116 9 6 0.000026912 0.000071407 0.000068395 10 1 0.000246537 -0.000185834 -0.000006067 11 6 -0.000230501 0.000123091 -0.000072562 12 1 -0.000024003 0.000029569 -0.000006788 13 1 0.000086444 -0.000061804 -0.000015434 14 6 0.000378151 0.000000545 0.000158279 15 1 -0.000070436 0.000083849 -0.000018698 16 1 0.000136004 -0.000060666 -0.000022116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378152 RMS 0.000128369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000545495 RMS 0.000097744 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.71D-05 DEPred=-3.68D-05 R= 1.55D+00 SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D-01 3.0342D-01 Trust test= 1.55D+00 RLast= 1.01D-01 DXMaxT set to 3.03D-01 ITU= 1 0 Eigenvalues --- 0.00127 0.00343 0.00663 0.01730 0.01903 Eigenvalues --- 0.03205 0.03208 0.03208 0.03344 0.04133 Eigenvalues --- 0.04364 0.05426 0.05572 0.09213 0.09272 Eigenvalues --- 0.12752 0.12775 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.21891 0.21963 Eigenvalues --- 0.22000 0.23676 0.30918 0.31573 0.32039 Eigenvalues --- 0.35205 0.35358 0.35420 0.35467 0.36365 Eigenvalues --- 0.36374 0.36669 0.36674 0.36813 0.36815 Eigenvalues --- 0.63071 0.63085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.14369811D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.28213 -1.28213 Iteration 1 RMS(Cart)= 0.08039131 RMS(Int)= 0.00250408 Iteration 2 RMS(Cart)= 0.00343650 RMS(Int)= 0.00000737 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000652 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000652 ClnCor: largest displacement from symmetrization is 5.67D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03514 -0.00002 -0.00001 -0.00014 -0.00015 2.03499 R2 2.48592 0.00006 0.00016 0.00019 0.00035 2.48626 R3 2.84949 -0.00005 0.00021 -0.00038 -0.00017 2.84931 R4 2.02829 -0.00001 0.00000 -0.00008 -0.00008 2.02821 R5 2.03051 0.00002 0.00002 0.00013 0.00016 2.03066 R6 2.05344 0.00010 0.00000 0.00063 0.00063 2.05406 R7 2.04997 0.00002 -0.00001 0.00016 0.00014 2.05011 R8 2.93576 -0.00055 0.00134 -0.00475 -0.00341 2.93235 R9 2.03514 -0.00002 -0.00001 -0.00014 -0.00015 2.03499 R10 2.48592 0.00006 0.00016 0.00019 0.00035 2.48626 R11 2.84949 -0.00005 0.00021 -0.00038 -0.00017 2.84931 R12 2.02829 -0.00001 0.00000 -0.00008 -0.00008 2.02821 R13 2.03051 0.00002 0.00002 0.00013 0.00016 2.03066 R14 2.05344 0.00010 0.00000 0.00063 0.00063 2.05406 R15 2.04997 0.00002 -0.00001 0.00016 0.00014 2.05011 A1 2.08908 0.00003 0.00035 0.00016 0.00049 2.08957 A2 2.01174 0.00008 0.00049 0.00083 0.00131 2.01305 A3 2.18236 -0.00011 -0.00079 -0.00100 -0.00180 2.18056 A4 2.12667 0.00000 0.00015 -0.00010 0.00005 2.12672 A5 2.12661 0.00001 -0.00009 0.00013 0.00004 2.12665 A6 2.02991 0.00000 -0.00005 -0.00005 -0.00010 2.02981 A7 1.90715 0.00004 -0.00172 0.00178 0.00007 1.90722 A8 1.92136 -0.00004 -0.00097 -0.00079 -0.00177 1.91959 A9 1.95439 0.00005 0.00603 -0.00048 0.00555 1.95994 A10 1.87618 0.00003 -0.00107 0.00086 -0.00021 1.87597 A11 1.89121 -0.00006 -0.00372 -0.00023 -0.00394 1.88727 A12 1.91165 -0.00002 0.00111 -0.00107 0.00004 1.91169 A13 2.08908 0.00003 0.00035 0.00016 0.00049 2.08957 A14 2.01174 0.00008 0.00049 0.00083 0.00131 2.01305 A15 2.18236 -0.00011 -0.00079 -0.00100 -0.00180 2.18056 A16 2.12667 0.00000 0.00015 -0.00010 0.00005 2.12672 A17 2.12661 0.00001 -0.00009 0.00013 0.00004 2.12665 A18 2.02991 0.00000 -0.00005 -0.00005 -0.00010 2.02981 A19 1.95439 0.00005 0.00603 -0.00048 0.00555 1.95994 A20 1.89121 -0.00006 -0.00372 -0.00023 -0.00394 1.88727 A21 1.91165 -0.00002 0.00111 -0.00107 0.00004 1.91169 A22 1.90715 0.00004 -0.00172 0.00178 0.00007 1.90722 A23 1.92136 -0.00004 -0.00097 -0.00079 -0.00177 1.91959 A24 1.87618 0.00003 -0.00107 0.00086 -0.00021 1.87597 D1 -0.00103 0.00004 -0.00465 0.00445 -0.00020 -0.00123 D2 -3.14045 0.00010 -0.00730 0.00906 0.00176 -3.13869 D3 3.13799 0.00002 0.00605 -0.00019 0.00586 -3.13934 D4 -0.00143 0.00008 0.00340 0.00442 0.00782 0.00639 D5 -1.03495 -0.00012 -0.02480 -0.04092 -0.06571 -1.10066 D6 -3.09162 -0.00016 -0.02190 -0.04256 -0.06446 3.12711 D7 1.06050 -0.00014 -0.02675 -0.04031 -0.06707 0.99344 D8 2.10912 -0.00010 -0.03508 -0.03646 -0.07153 2.03759 D9 0.05245 -0.00014 -0.03218 -0.03811 -0.07028 -0.01783 D10 -2.07861 -0.00012 -0.03703 -0.03586 -0.07289 -2.15150 D11 1.17027 -0.00009 -0.02179 -0.03822 -0.06000 1.11028 D12 -3.00818 -0.00005 -0.02263 -0.03645 -0.05908 -3.06726 D13 -0.96633 -0.00006 -0.02540 -0.03614 -0.06154 -1.02787 D14 -3.00818 -0.00005 -0.02263 -0.03645 -0.05908 -3.06726 D15 -0.90344 0.00000 -0.02347 -0.03468 -0.05816 -0.96160 D16 1.13840 -0.00002 -0.02624 -0.03437 -0.06062 1.07779 D17 -0.96633 -0.00006 -0.02540 -0.03614 -0.06154 -1.02787 D18 1.13840 -0.00002 -0.02624 -0.03437 -0.06062 1.07779 D19 -3.10293 -0.00003 -0.02901 -0.03406 -0.06308 3.11718 D20 -0.00103 0.00004 -0.00465 0.00445 -0.00020 -0.00123 D21 -3.14045 0.00010 -0.00730 0.00906 0.00176 -3.13869 D22 3.13799 0.00002 0.00605 -0.00019 0.00586 -3.13934 D23 -0.00143 0.00008 0.00340 0.00442 0.00782 0.00639 D24 1.06050 -0.00014 -0.02675 -0.04031 -0.06707 0.99344 D25 -1.03495 -0.00012 -0.02480 -0.04092 -0.06571 -1.10066 D26 -3.09162 -0.00016 -0.02190 -0.04256 -0.06446 3.12711 D27 -2.07861 -0.00012 -0.03703 -0.03586 -0.07289 -2.15150 D28 2.10912 -0.00010 -0.03508 -0.03646 -0.07153 2.03759 D29 0.05245 -0.00014 -0.03218 -0.03811 -0.07028 -0.01783 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.229076 0.001800 NO RMS Displacement 0.079872 0.001200 NO Predicted change in Energy=-6.608064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514141 -0.111727 -0.254920 2 1 0 1.549194 -0.215552 -1.326203 3 6 0 2.133189 -0.988487 0.506046 4 1 0 2.677843 -1.814633 0.090392 5 1 0 2.118365 -0.919202 1.578287 6 6 0 0.733042 1.073610 0.253310 7 1 0 1.208498 1.989617 -0.087810 8 1 0 0.742085 1.086093 1.338073 9 6 0 -1.514076 -0.112599 0.254920 10 1 0 -1.549070 -0.216449 1.326202 11 6 0 -2.132620 -0.989713 -0.506050 12 1 0 -2.676798 -1.816175 -0.090399 13 1 0 -2.117835 -0.920416 -1.578291 14 6 0 -0.733660 1.073189 -0.253305 15 1 0 -1.209643 1.988920 0.087818 16 1 0 -0.742710 1.085671 -1.338069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076873 0.000000 3 C 1.315675 2.072587 0.000000 4 H 2.091252 2.416123 1.073282 0.000000 5 H 2.092308 3.042226 1.074579 1.824457 0.000000 6 C 1.507792 2.196111 2.505301 3.485792 2.765138 7 H 2.130020 2.551952 3.174401 4.082040 3.473466 8 H 2.137398 3.073121 2.632740 3.703793 2.443984 9 C 3.070836 3.448793 3.759360 4.527270 3.949245 10 H 3.448793 4.078540 3.850679 4.684892 3.742657 11 C 3.759360 3.850679 4.384230 4.916990 4.735008 12 H 4.527270 4.684892 4.916990 5.357692 5.155837 13 H 3.949245 3.742657 4.735008 5.155837 5.282932 14 C 2.540991 2.832558 3.611918 4.482856 3.931717 15 H 3.456759 3.803989 4.496042 5.438711 4.664151 16 H 2.774950 2.635554 3.996709 4.706639 4.550867 6 7 8 9 10 6 C 0.000000 7 H 1.086963 0.000000 8 H 1.084873 1.751297 0.000000 9 C 2.540991 3.456759 2.774950 0.000000 10 H 2.832558 3.803989 2.635554 1.076873 0.000000 11 C 3.611918 4.496042 3.996709 1.315675 2.072587 12 H 4.482856 5.438711 4.706639 2.091252 2.416123 13 H 3.931717 4.664151 4.550867 2.092308 3.042226 14 C 1.551733 2.153881 2.170363 1.507792 2.196111 15 H 2.153881 2.424510 2.487464 2.130020 2.551952 16 H 2.170363 2.487464 3.060450 2.137398 3.073121 11 12 13 14 15 11 C 0.000000 12 H 1.073282 0.000000 13 H 1.074579 1.824457 0.000000 14 C 2.505301 3.485792 2.765138 0.000000 15 H 3.174401 4.082040 3.473466 1.086963 0.000000 16 H 2.632740 3.703793 2.443984 1.084873 1.751297 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 -0.253834 1.514291 -0.110283 2 1 0 -1.325091 1.550083 -0.214121 3 6 0 0.507578 2.132541 -0.987220 4 1 0 0.092317 2.677255 -1.813524 5 1 0 1.579808 2.116967 -0.917929 6 6 0 0.253834 0.733169 1.075280 7 1 0 -0.086947 1.209133 1.991149 8 1 0 1.338603 0.741437 1.087762 9 6 0 0.253834 -1.514291 -0.110283 10 1 0 1.325091 -1.550083 -0.214121 11 6 0 -0.507578 -2.132541 -0.987220 12 1 0 -0.092317 -2.677255 -1.813524 13 1 0 -1.579808 -2.116967 -0.917929 14 6 0 -0.253834 -0.733169 1.075280 15 1 0 0.086947 -1.209133 1.991149 16 1 0 -1.338603 -0.741437 1.087762 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7326144 2.1882695 1.7842453 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 218.7058776452 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) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (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) = -231.691653688 A.U. after 11 cycles Convg = 0.3531D-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 -0.000010762 0.000006849 -0.000236468 2 1 -0.000146550 -0.000134325 0.000041338 3 6 -0.000098501 -0.000077714 -0.000029149 4 1 0.000057410 0.000047826 -0.000013570 5 1 -0.000003149 -0.000014109 0.000009260 6 6 -0.000388704 0.000228294 0.000083524 7 1 0.000208988 -0.000003237 0.000212465 8 1 -0.000038468 -0.000053705 0.000045756 9 6 0.000010758 0.000006855 0.000236468 10 1 0.000146628 -0.000134240 -0.000041338 11 6 0.000098546 -0.000077658 0.000029149 12 1 -0.000057437 0.000047793 0.000013570 13 1 0.000003157 -0.000014107 -0.000009260 14 6 0.000388572 0.000228518 -0.000083523 15 1 -0.000208987 -0.000003357 -0.000212465 16 1 0.000038499 -0.000053683 -0.000045756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388704 RMS 0.000133140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000827164 RMS 0.000189001 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.63D-05 DEPred=-6.61D-05 R= 1.00D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.1029D-01 8.9932D-01 Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 5.10D-01 ITU= 1 1 0 Eigenvalues --- 0.00141 0.00303 0.00663 0.01730 0.01916 Eigenvalues --- 0.03208 0.03208 0.03208 0.03348 0.04101 Eigenvalues --- 0.04350 0.05425 0.05589 0.09258 0.09359 Eigenvalues --- 0.12786 0.12913 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.21969 0.21970 Eigenvalues --- 0.22000 0.25250 0.31536 0.31573 0.33055 Eigenvalues --- 0.35205 0.35375 0.35420 0.35583 0.36365 Eigenvalues --- 0.36390 0.36669 0.36677 0.36813 0.36817 Eigenvalues --- 0.63073 0.63085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.98305196D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01448 -0.25714 0.24265 Iteration 1 RMS(Cart)= 0.00834908 RMS(Int)= 0.00003120 Iteration 2 RMS(Cart)= 0.00007092 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 ClnCor: largest displacement from symmetrization is 2.87D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03499 -0.00003 0.00000 -0.00008 -0.00008 2.03492 R2 2.48626 -0.00001 -0.00003 0.00003 0.00000 2.48627 R3 2.84931 0.00011 -0.00004 0.00046 0.00041 2.84973 R4 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R5 2.03066 0.00001 0.00000 0.00002 0.00002 2.03068 R6 2.05406 0.00002 0.00001 0.00000 0.00001 2.05407 R7 2.05011 0.00004 0.00000 0.00010 0.00011 2.05022 R8 2.93235 -0.00036 -0.00030 -0.00033 -0.00063 2.93172 R9 2.03499 -0.00003 0.00000 -0.00008 -0.00008 2.03492 R10 2.48626 -0.00001 -0.00003 0.00003 0.00000 2.48627 R11 2.84931 0.00011 -0.00004 0.00046 0.00041 2.84973 R12 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03066 0.00001 0.00000 0.00002 0.00002 2.03068 R14 2.05406 0.00002 0.00001 0.00000 0.00001 2.05407 R15 2.05011 0.00004 0.00000 0.00010 0.00011 2.05022 A1 2.08957 -0.00007 -0.00006 -0.00025 -0.00031 2.08926 A2 2.01305 0.00000 -0.00007 0.00015 0.00008 2.01313 A3 2.18056 0.00007 0.00012 0.00010 0.00023 2.18079 A4 2.12672 -0.00003 -0.00003 -0.00009 -0.00012 2.12660 A5 2.12665 0.00002 0.00002 0.00010 0.00012 2.12677 A6 2.02981 0.00000 0.00001 0.00000 0.00001 2.02981 A7 1.90722 0.00013 0.00033 -0.00041 -0.00008 1.90714 A8 1.91959 0.00028 0.00016 0.00013 0.00029 1.91988 A9 1.95994 -0.00083 -0.00106 -0.00157 -0.00263 1.95730 A10 1.87597 -0.00017 0.00020 -0.00060 -0.00041 1.87556 A11 1.88727 0.00044 0.00065 0.00183 0.00248 1.88975 A12 1.91169 0.00017 -0.00021 0.00068 0.00047 1.91216 A13 2.08957 -0.00007 -0.00006 -0.00025 -0.00031 2.08926 A14 2.01305 0.00000 -0.00007 0.00015 0.00008 2.01313 A15 2.18056 0.00007 0.00012 0.00010 0.00023 2.18079 A16 2.12672 -0.00003 -0.00003 -0.00009 -0.00012 2.12660 A17 2.12665 0.00002 0.00002 0.00010 0.00012 2.12677 A18 2.02981 0.00000 0.00001 0.00000 0.00001 2.02981 A19 1.95994 -0.00083 -0.00106 -0.00157 -0.00263 1.95730 A20 1.88727 0.00044 0.00065 0.00183 0.00248 1.88975 A21 1.91169 0.00017 -0.00021 0.00068 0.00047 1.91216 A22 1.90722 0.00013 0.00033 -0.00041 -0.00008 1.90714 A23 1.91959 0.00028 0.00016 0.00013 0.00029 1.91988 A24 1.87597 -0.00017 0.00020 -0.00060 -0.00041 1.87556 D1 -0.00123 0.00010 0.00088 0.00186 0.00274 0.00151 D2 -3.13869 0.00005 0.00141 -0.00131 0.00010 -3.13859 D3 -3.13934 0.00003 -0.00106 0.00224 0.00118 -3.13816 D4 0.00639 -0.00003 -0.00053 -0.00093 -0.00146 0.00492 D5 -1.10066 -0.00010 0.00374 -0.01331 -0.00957 -1.11023 D6 3.12711 -0.00013 0.00321 -0.01241 -0.00920 3.11791 D7 0.99344 0.00002 0.00409 -0.01229 -0.00820 0.98524 D8 2.03759 -0.00003 0.00560 -0.01367 -0.00807 2.02952 D9 -0.01783 -0.00006 0.00507 -0.01277 -0.00770 -0.02553 D10 -2.15150 0.00009 0.00595 -0.01265 -0.00670 -2.15820 D11 1.11028 0.00002 0.00326 0.01076 0.01402 1.12429 D12 -3.06726 -0.00004 0.00343 0.01050 0.01393 -3.05333 D13 -1.02787 0.00011 0.00392 0.01118 0.01510 -1.01277 D14 -3.06726 -0.00004 0.00343 0.01050 0.01393 -3.05333 D15 -0.96160 -0.00010 0.00360 0.01024 0.01384 -0.94776 D16 1.07779 0.00005 0.00409 0.01092 0.01501 1.09280 D17 -1.02787 0.00011 0.00392 0.01118 0.01510 -1.01277 D18 1.07779 0.00005 0.00409 0.01092 0.01501 1.09280 D19 3.11718 0.00019 0.00458 0.01161 0.01618 3.13336 D20 -0.00123 0.00010 0.00088 0.00186 0.00274 0.00151 D21 -3.13869 0.00005 0.00141 -0.00131 0.00010 -3.13859 D22 -3.13934 0.00003 -0.00106 0.00224 0.00118 -3.13816 D23 0.00639 -0.00003 -0.00053 -0.00093 -0.00146 0.00492 D24 0.99344 0.00002 0.00409 -0.01229 -0.00820 0.98524 D25 -1.10066 -0.00010 0.00374 -0.01331 -0.00957 -1.11023 D26 3.12711 -0.00013 0.00321 -0.01241 -0.00920 3.11791 D27 -2.15150 0.00009 0.00595 -0.01265 -0.00670 -2.15820 D28 2.03759 -0.00003 0.00560 -0.01367 -0.00807 2.02952 D29 -0.01783 -0.00006 0.00507 -0.01277 -0.00770 -0.02553 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.029049 0.001800 NO RMS Displacement 0.008364 0.001200 NO Predicted change in Energy=-8.035713D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515358 -0.109434 -0.254538 2 1 0 1.549662 -0.209903 -1.326123 3 6 0 2.136555 -0.987752 0.502872 4 1 0 2.684106 -1.810214 0.083734 5 1 0 2.122715 -0.922214 1.575371 6 6 0 0.731146 1.072162 0.258238 7 1 0 1.209081 1.990709 -0.072438 8 1 0 0.733298 1.076368 1.343158 9 6 0 -1.515294 -0.110307 0.254538 10 1 0 -1.549541 -0.210801 1.326122 11 6 0 -2.135986 -0.988981 -0.502876 12 1 0 -2.683063 -1.811759 -0.083741 13 1 0 -2.122184 -0.923430 -1.575374 14 6 0 -0.731763 1.071742 -0.258233 15 1 0 -1.210227 1.990012 0.072446 16 1 0 -0.733918 1.075951 -1.343154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076831 0.000000 3 C 1.315675 2.072370 0.000000 4 H 2.091185 2.415710 1.073281 0.000000 5 H 2.092382 3.042111 1.074588 1.824469 0.000000 6 C 1.508011 2.196329 2.505647 3.486058 2.765654 7 H 2.130156 2.555468 3.172132 4.080087 3.469168 8 H 2.137844 3.073436 2.633591 3.704613 2.445145 9 C 3.073111 3.449981 3.763985 4.533632 3.954605 10 H 3.449981 4.079150 3.855995 4.693125 3.748826 11 C 3.763985 3.855995 4.389321 4.924614 4.739209 12 H 4.533632 4.693125 4.924614 5.369782 5.161342 13 H 3.954605 3.748826 4.739209 5.161342 5.286432 14 C 2.538649 2.826288 3.612208 4.482273 3.935226 15 H 3.455923 3.796395 4.500367 5.441294 4.674222 16 H 2.765766 2.620772 3.988270 4.695620 4.546515 6 7 8 9 10 6 C 0.000000 7 H 1.086967 0.000000 8 H 1.084931 1.751086 0.000000 9 C 2.538649 3.455923 2.765766 0.000000 10 H 2.826288 3.796395 2.620772 1.076831 0.000000 11 C 3.612208 4.500367 3.988270 1.315675 2.072370 12 H 4.482273 5.441294 4.695620 2.091185 2.415710 13 H 3.935226 4.674222 4.546515 2.092382 3.042111 14 C 1.551400 2.155434 2.170456 1.508011 2.196329 15 H 2.155434 2.423643 2.495345 2.130156 2.555468 16 H 2.170456 2.495345 3.060881 2.137844 3.073436 11 12 13 14 15 11 C 0.000000 12 H 1.073281 0.000000 13 H 1.074588 1.824469 0.000000 14 C 2.505647 3.486058 2.765654 0.000000 15 H 3.172132 4.080087 3.469168 1.086967 0.000000 16 H 2.633591 3.704613 2.445145 1.084931 1.751086 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 -0.257031 1.514905 -0.108334 2 1 0 -1.328671 1.547417 -0.208815 3 6 0 0.499358 2.137095 -0.986829 4 1 0 0.079321 2.683719 -1.809450 5 1 0 1.571878 2.125039 -0.921285 6 6 0 0.257031 0.731878 1.073489 7 1 0 -0.074433 1.209533 1.991898 8 1 0 1.341947 0.735817 1.077697 9 6 0 0.257031 -1.514905 -0.108334 10 1 0 1.328671 -1.547417 -0.208815 11 6 0 -0.499358 -2.137095 -0.986829 12 1 0 -0.079321 -2.683719 -1.809450 13 1 0 -1.571878 -2.125039 -0.921285 14 6 0 -0.257031 -0.731878 1.073489 15 1 0 0.074433 -1.209533 1.991898 16 1 0 -1.341947 -0.735817 1.077697 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7442035 2.1841897 1.7826867 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 218.6941537014 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) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) = -231.691664603 A.U. after 9 cycles Convg = 0.3754D-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 -0.000019187 -0.000112217 0.000012307 2 1 -0.000085063 -0.000030145 0.000005562 3 6 0.000093063 0.000048709 -0.000022053 4 1 -0.000018250 -0.000012949 -0.000004529 5 1 -0.000055262 -0.000046551 0.000000579 6 6 -0.000221674 0.000190141 -0.000128637 7 1 0.000092748 -0.000002829 0.000070620 8 1 -0.000042329 -0.000034233 -0.000007453 9 6 0.000019252 -0.000112206 -0.000012308 10 1 0.000085081 -0.000030096 -0.000005562 11 6 -0.000093091 0.000048655 0.000022053 12 1 0.000018258 -0.000012939 0.000004529 13 1 0.000055289 -0.000046520 -0.000000579 14 6 0.000221565 0.000190268 0.000128638 15 1 -0.000092746 -0.000002882 -0.000070621 16 1 0.000042348 -0.000034208 0.000007453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221674 RMS 0.000080882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000354309 RMS 0.000090662 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= -1.09D-05 DEPred=-8.04D-06 R= 1.36D+00 SS= 1.41D+00 RLast= 5.31D-02 DXNew= 8.5820D-01 1.5932D-01 Trust test= 1.36D+00 RLast= 5.31D-02 DXMaxT set to 5.10D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00134 0.00323 0.00663 0.01730 0.01894 Eigenvalues --- 0.03208 0.03208 0.03261 0.03451 0.04115 Eigenvalues --- 0.04353 0.05423 0.05522 0.09121 0.09240 Eigenvalues --- 0.12560 0.12771 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.20525 0.21965 Eigenvalues --- 0.22000 0.22495 0.28919 0.31573 0.31879 Eigenvalues --- 0.35205 0.35298 0.35420 0.35446 0.36365 Eigenvalues --- 0.36367 0.36669 0.36672 0.36813 0.36815 Eigenvalues --- 0.63073 0.63085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.43210561D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19443 -0.03325 -0.54679 0.38561 Iteration 1 RMS(Cart)= 0.00337052 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 ClnCor: largest displacement from symmetrization is 6.44D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03492 -0.00001 -0.00004 0.00001 -0.00003 2.03489 R2 2.48627 0.00000 0.00001 0.00000 0.00001 2.48628 R3 2.84973 0.00008 -0.00001 0.00046 0.00045 2.85018 R4 2.02821 0.00000 -0.00001 0.00002 0.00001 2.02822 R5 2.03068 0.00000 0.00002 -0.00003 -0.00001 2.03067 R6 2.05407 0.00002 0.00010 -0.00009 0.00001 2.05408 R7 2.05022 -0.00001 0.00005 -0.00006 -0.00001 2.05021 R8 2.93172 -0.00027 -0.00107 0.00029 -0.00078 2.93094 R9 2.03492 -0.00001 -0.00004 0.00001 -0.00003 2.03489 R10 2.48627 0.00000 0.00001 0.00000 0.00001 2.48628 R11 2.84973 0.00008 -0.00001 0.00046 0.00045 2.85018 R12 2.02821 0.00000 -0.00001 0.00002 0.00001 2.02822 R13 2.03068 0.00000 0.00002 -0.00003 -0.00001 2.03067 R14 2.05407 0.00002 0.00010 -0.00009 0.00001 2.05408 R15 2.05022 -0.00001 0.00005 -0.00006 -0.00001 2.05021 A1 2.08926 -0.00002 -0.00009 -0.00002 -0.00010 2.08916 A2 2.01313 -0.00007 0.00008 -0.00046 -0.00038 2.01275 A3 2.18079 0.00009 -0.00001 0.00048 0.00048 2.18127 A4 2.12660 -0.00001 -0.00006 -0.00003 -0.00008 2.12652 A5 2.12677 0.00001 0.00006 0.00004 0.00010 2.12686 A6 2.02981 0.00000 0.00000 -0.00002 -0.00002 2.02980 A7 1.90714 0.00008 0.00051 -0.00004 0.00048 1.90762 A8 1.91988 0.00010 0.00006 -0.00046 -0.00039 1.91949 A9 1.95730 -0.00035 -0.00143 -0.00043 -0.00186 1.95544 A10 1.87556 -0.00006 0.00021 -0.00030 -0.00010 1.87546 A11 1.88975 0.00020 0.00096 0.00126 0.00222 1.89196 A12 1.91216 0.00005 -0.00024 0.00000 -0.00024 1.91193 A13 2.08926 -0.00002 -0.00009 -0.00002 -0.00010 2.08916 A14 2.01313 -0.00007 0.00008 -0.00046 -0.00038 2.01275 A15 2.18079 0.00009 -0.00001 0.00048 0.00048 2.18127 A16 2.12660 -0.00001 -0.00006 -0.00003 -0.00008 2.12652 A17 2.12677 0.00001 0.00006 0.00004 0.00010 2.12686 A18 2.02981 0.00000 0.00000 -0.00002 -0.00002 2.02980 A19 1.95730 -0.00035 -0.00143 -0.00043 -0.00186 1.95544 A20 1.88975 0.00020 0.00096 0.00126 0.00222 1.89196 A21 1.91216 0.00005 -0.00024 0.00000 -0.00024 1.91193 A22 1.90714 0.00008 0.00051 -0.00004 0.00048 1.90762 A23 1.91988 0.00010 0.00006 -0.00046 -0.00039 1.91949 A24 1.87556 -0.00006 0.00021 -0.00030 -0.00010 1.87546 D1 0.00151 0.00000 0.00190 -0.00165 0.00024 0.00175 D2 -3.13859 0.00008 0.00250 -0.00057 0.00193 -3.13666 D3 -3.13816 -0.00004 -0.00065 -0.00020 -0.00085 -3.13900 D4 0.00492 0.00004 -0.00005 0.00089 0.00084 0.00577 D5 -1.11023 -0.00004 -0.00499 -0.00096 -0.00596 -1.11619 D6 3.11791 -0.00008 -0.00559 -0.00030 -0.00590 3.11202 D7 0.98524 0.00004 -0.00436 0.00031 -0.00404 0.98120 D8 2.02952 -0.00001 -0.00255 -0.00236 -0.00491 2.02460 D9 -0.02553 -0.00004 -0.00315 -0.00170 -0.00485 -0.03038 D10 -2.15820 0.00007 -0.00191 -0.00108 -0.00300 -2.16120 D11 1.12429 -0.00007 -0.00039 -0.00249 -0.00288 1.12141 D12 -3.05333 -0.00006 -0.00001 -0.00196 -0.00197 -3.05530 D13 -1.01277 0.00001 0.00066 -0.00161 -0.00095 -1.01372 D14 -3.05333 -0.00006 -0.00001 -0.00196 -0.00197 -3.05530 D15 -0.94776 -0.00005 0.00038 -0.00143 -0.00106 -0.94882 D16 1.09280 0.00002 0.00104 -0.00108 -0.00004 1.09276 D17 -1.01277 0.00001 0.00066 -0.00161 -0.00095 -1.01372 D18 1.09280 0.00002 0.00104 -0.00108 -0.00004 1.09276 D19 3.13336 0.00009 0.00171 -0.00074 0.00097 3.13433 D20 0.00151 0.00000 0.00190 -0.00165 0.00024 0.00175 D21 -3.13859 0.00008 0.00250 -0.00057 0.00193 -3.13666 D22 -3.13816 -0.00004 -0.00065 -0.00020 -0.00085 -3.13900 D23 0.00492 0.00004 -0.00005 0.00089 0.00084 0.00577 D24 0.98524 0.00004 -0.00436 0.00031 -0.00404 0.98120 D25 -1.11023 -0.00004 -0.00499 -0.00096 -0.00596 -1.11619 D26 3.11791 -0.00008 -0.00559 -0.00030 -0.00590 3.11202 D27 -2.15820 0.00007 -0.00191 -0.00108 -0.00300 -2.16120 D28 2.02952 -0.00001 -0.00255 -0.00236 -0.00491 2.02460 D29 -0.02553 -0.00004 -0.00315 -0.00170 -0.00485 -0.03038 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.013103 0.001800 NO RMS Displacement 0.003372 0.001200 NO Predicted change in Energy=-2.452914D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512593 -0.110035 -0.253659 2 1 0 1.542730 -0.213331 -1.325086 3 6 0 2.135276 -0.987445 0.503594 4 1 0 2.680094 -1.811677 0.084354 5 1 0 2.124218 -0.920279 1.576021 6 6 0 0.730810 1.073715 0.258564 7 1 0 1.211133 1.991345 -0.071223 8 1 0 0.732121 1.077424 1.343481 9 6 0 -1.512530 -0.110907 0.253659 10 1 0 -1.542607 -0.214225 1.325085 11 6 0 -2.134707 -0.988673 -0.503598 12 1 0 -2.679051 -1.813219 -0.084361 13 1 0 -2.123687 -0.921496 -1.576024 14 6 0 -0.731428 1.073295 -0.258559 15 1 0 -1.212280 1.990647 0.071231 16 1 0 -0.732741 1.077008 -1.343476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076817 0.000000 3 C 1.315681 2.072302 0.000000 4 H 2.091147 2.415539 1.073288 0.000000 5 H 2.092441 3.042092 1.074584 1.824461 0.000000 6 C 1.508251 2.196280 2.506181 3.486480 2.766458 7 H 2.130717 2.557875 3.171379 4.079831 3.467663 8 H 2.137768 3.073172 2.633997 3.704984 2.445982 9 C 3.067367 3.440572 3.759957 4.527624 3.953436 10 H 3.440572 4.067273 3.847017 4.682144 3.742604 11 C 3.759957 3.847017 4.387162 4.919892 4.740035 12 H 4.527624 4.682144 4.919892 5.361801 5.160000 13 H 3.953436 3.742604 4.740035 5.160000 5.289621 14 C 2.536913 2.822177 3.611859 4.480975 3.936336 15 H 3.455915 3.794377 4.501344 5.441361 4.676548 16 H 2.763747 2.615928 3.987375 4.693681 4.546959 6 7 8 9 10 6 C 0.000000 7 H 1.086974 0.000000 8 H 1.084924 1.751025 0.000000 9 C 2.536913 3.455915 2.763747 0.000000 10 H 2.822177 3.794377 2.615928 1.076817 0.000000 11 C 3.611859 4.501344 3.987375 1.315681 2.072302 12 H 4.480975 5.441361 4.693681 2.091147 2.415539 13 H 3.936336 4.676548 4.546959 2.092441 3.042092 14 C 1.550986 2.156723 2.169914 1.508251 2.196280 15 H 2.156723 2.427596 2.496655 2.130717 2.557875 16 H 2.169914 2.496655 3.060320 2.137768 3.073172 11 12 13 14 15 11 C 0.000000 12 H 1.073288 0.000000 13 H 1.074584 1.824461 0.000000 14 C 2.506181 3.486480 2.766458 0.000000 15 H 3.171379 4.079831 3.467663 1.086974 0.000000 16 H 2.633997 3.704984 2.445982 1.084924 1.751025 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 -0.256963 1.512004 -0.109208 2 1 0 -1.328453 1.539770 -0.212515 3 6 0 0.498930 2.136087 -0.986796 4 1 0 0.078502 2.679751 -1.811185 5 1 0 1.571378 2.127391 -0.919625 6 6 0 0.256963 0.731683 1.074768 7 1 0 -0.073874 1.211548 1.992259 8 1 0 1.341875 0.735365 1.078479 9 6 0 0.256963 -1.512004 -0.109208 10 1 0 1.328453 -1.539770 -0.212515 11 6 0 -0.498930 -2.136087 -0.986796 12 1 0 -0.078502 -2.679751 -1.811185 13 1 0 -1.571378 -2.127391 -0.919625 14 6 0 -0.256963 -0.731683 1.074768 15 1 0 0.073874 -1.211548 1.992259 16 1 0 -1.341875 -0.735365 1.078479 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7402826 2.1879719 1.7845137 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 218.7422850408 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) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) = -231.691666937 A.U. after 9 cycles Convg = 0.3346D-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 0.000049065 -0.000037600 0.000003943 2 1 -0.000012899 0.000002646 -0.000010414 3 6 -0.000028119 0.000018550 -0.000008583 4 1 0.000000828 0.000006923 -0.000003284 5 1 0.000004427 0.000001484 0.000004090 6 6 -0.000064968 0.000020714 0.000016532 7 1 -0.000019662 -0.000016994 -0.000018864 8 1 -0.000006806 0.000004255 0.000016806 9 6 -0.000049043 -0.000037628 -0.000003943 10 1 0.000012898 0.000002653 0.000010414 11 6 0.000028108 0.000018566 0.000008583 12 1 -0.000000832 0.000006923 0.000003284 13 1 -0.000004427 0.000001481 -0.000004090 14 6 0.000064956 0.000020752 -0.000016532 15 1 0.000019672 -0.000016983 0.000018864 16 1 0.000006804 0.000004259 -0.000016806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064968 RMS 0.000022104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073589 RMS 0.000014028 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= -2.33D-06 DEPred=-2.45D-06 R= 9.51D-01 SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.5820D-01 5.5019D-02 Trust test= 9.51D-01 RLast= 1.83D-02 DXMaxT set to 5.10D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00136 0.00327 0.00663 0.01730 0.01870 Eigenvalues --- 0.03208 0.03208 0.03255 0.03452 0.04126 Eigenvalues --- 0.04686 0.05421 0.05467 0.09218 0.09227 Eigenvalues --- 0.12548 0.12760 0.15959 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.20059 0.21963 Eigenvalues --- 0.22000 0.22377 0.28111 0.31573 0.31878 Eigenvalues --- 0.35205 0.35360 0.35420 0.35468 0.36365 Eigenvalues --- 0.36383 0.36669 0.36671 0.36813 0.36815 Eigenvalues --- 0.63085 0.63144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.16243258D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88789 0.14404 0.01716 -0.10576 0.05667 Iteration 1 RMS(Cart)= 0.00203325 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 ClnCor: largest displacement from symmetrization is 3.66D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03489 0.00001 -0.00001 0.00003 0.00002 2.03491 R2 2.48628 -0.00003 0.00001 -0.00005 -0.00004 2.48624 R3 2.85018 0.00002 -0.00006 0.00012 0.00007 2.85025 R4 2.02822 0.00000 -0.00001 0.00000 -0.00001 2.02821 R5 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R6 2.05408 -0.00002 0.00003 -0.00006 -0.00003 2.05405 R7 2.05021 0.00002 0.00001 0.00003 0.00005 2.05026 R8 2.93094 -0.00007 -0.00016 -0.00014 -0.00030 2.93064 R9 2.03489 0.00001 -0.00001 0.00003 0.00002 2.03491 R10 2.48628 -0.00003 0.00001 -0.00005 -0.00004 2.48624 R11 2.85018 0.00002 -0.00006 0.00012 0.00007 2.85025 R12 2.02822 0.00000 -0.00001 0.00000 -0.00001 2.02821 R13 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R14 2.05408 -0.00002 0.00003 -0.00006 -0.00003 2.05405 R15 2.05021 0.00002 0.00001 0.00003 0.00005 2.05026 A1 2.08916 0.00001 0.00001 0.00006 0.00007 2.08923 A2 2.01275 -0.00001 0.00009 -0.00011 -0.00003 2.01273 A3 2.18127 -0.00001 -0.00010 0.00005 -0.00005 2.18122 A4 2.12652 -0.00001 0.00000 -0.00005 -0.00004 2.12648 A5 2.12686 0.00001 0.00000 0.00004 0.00003 2.12690 A6 2.02980 0.00000 0.00000 0.00001 0.00001 2.02981 A7 1.90762 0.00000 0.00002 -0.00011 -0.00009 1.90753 A8 1.91949 0.00000 0.00001 0.00009 0.00010 1.91959 A9 1.95544 0.00001 0.00013 -0.00009 0.00004 1.95549 A10 1.87546 0.00001 0.00003 0.00005 0.00008 1.87555 A11 1.89196 -0.00002 -0.00020 -0.00003 -0.00023 1.89173 A12 1.91193 0.00000 -0.00001 0.00009 0.00009 1.91201 A13 2.08916 0.00001 0.00001 0.00006 0.00007 2.08923 A14 2.01275 -0.00001 0.00009 -0.00011 -0.00003 2.01273 A15 2.18127 -0.00001 -0.00010 0.00005 -0.00005 2.18122 A16 2.12652 -0.00001 0.00000 -0.00005 -0.00004 2.12648 A17 2.12686 0.00001 0.00000 0.00004 0.00003 2.12690 A18 2.02980 0.00000 0.00000 0.00001 0.00001 2.02981 A19 1.95544 0.00001 0.00013 -0.00009 0.00004 1.95549 A20 1.89196 -0.00002 -0.00020 -0.00003 -0.00023 1.89173 A21 1.91193 0.00000 -0.00001 0.00009 0.00009 1.91201 A22 1.90762 0.00000 0.00002 -0.00011 -0.00009 1.90753 A23 1.91949 0.00000 0.00001 0.00009 0.00010 1.91959 A24 1.87546 0.00001 0.00003 0.00005 0.00008 1.87555 D1 0.00175 0.00001 0.00026 -0.00003 0.00022 0.00198 D2 -3.13666 0.00000 0.00020 -0.00022 -0.00002 -3.13668 D3 -3.13900 0.00000 0.00015 0.00002 0.00017 -3.13883 D4 0.00577 -0.00001 0.00009 -0.00017 -0.00007 0.00569 D5 -1.11619 0.00001 -0.00177 0.00009 -0.00168 -1.11786 D6 3.11202 -0.00001 -0.00183 0.00004 -0.00179 3.11023 D7 0.98120 -0.00001 -0.00192 -0.00008 -0.00200 0.97920 D8 2.02460 0.00001 -0.00167 0.00004 -0.00163 2.02298 D9 -0.03038 0.00000 -0.00173 -0.00001 -0.00174 -0.03212 D10 -2.16120 -0.00001 -0.00182 -0.00013 -0.00195 -2.16315 D11 1.12141 0.00001 -0.00121 -0.00017 -0.00138 1.12003 D12 -3.05530 0.00000 -0.00123 -0.00038 -0.00162 -3.05691 D13 -1.01372 0.00000 -0.00131 -0.00029 -0.00160 -1.01532 D14 -3.05530 0.00000 -0.00123 -0.00038 -0.00162 -3.05691 D15 -0.94882 -0.00001 -0.00126 -0.00060 -0.00185 -0.95067 D16 1.09276 -0.00001 -0.00133 -0.00050 -0.00183 1.09092 D17 -1.01372 0.00000 -0.00131 -0.00029 -0.00160 -1.01532 D18 1.09276 -0.00001 -0.00133 -0.00050 -0.00183 1.09092 D19 3.13433 -0.00001 -0.00141 -0.00041 -0.00182 3.13252 D20 0.00175 0.00001 0.00026 -0.00003 0.00022 0.00198 D21 -3.13666 0.00000 0.00020 -0.00022 -0.00002 -3.13668 D22 -3.13900 0.00000 0.00015 0.00002 0.00017 -3.13883 D23 0.00577 -0.00001 0.00009 -0.00017 -0.00007 0.00569 D24 0.98120 -0.00001 -0.00192 -0.00008 -0.00200 0.97920 D25 -1.11619 0.00001 -0.00177 0.00009 -0.00168 -1.11786 D26 3.11202 -0.00001 -0.00183 0.00004 -0.00179 3.11023 D27 -2.16120 -0.00001 -0.00182 -0.00013 -0.00195 -2.16315 D28 2.02460 0.00001 -0.00167 0.00004 -0.00163 2.02298 D29 -0.03038 0.00000 -0.00173 -0.00001 -0.00174 -0.03212 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005836 0.001800 NO RMS Displacement 0.002033 0.001200 NO Predicted change in Energy=-1.005323D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512282 -0.110861 -0.253099 2 1 0 1.540654 -0.215940 -1.324411 3 6 0 2.136586 -0.986670 0.504636 4 1 0 2.681229 -1.811257 0.085879 5 1 0 2.127304 -0.917666 1.576969 6 6 0 0.730770 1.073409 0.258439 7 1 0 1.211111 1.990656 -0.072321 8 1 0 0.732321 1.078046 1.343376 9 6 0 -1.512218 -0.111732 0.253098 10 1 0 -1.540530 -0.216832 1.324410 11 6 0 -2.136018 -0.987898 -0.504640 12 1 0 -2.680185 -1.812801 -0.085886 13 1 0 -2.126776 -0.918884 -1.576972 14 6 0 -0.731388 1.072989 -0.258434 15 1 0 -1.212257 1.989958 0.072329 16 1 0 -0.732942 1.077630 -1.343372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076827 0.000000 3 C 1.315659 2.072335 0.000000 4 H 2.091098 2.415547 1.073283 0.000000 5 H 2.092447 3.042134 1.074591 1.824469 0.000000 6 C 1.508286 2.196302 2.506164 3.486454 2.766443 7 H 2.130671 2.558397 3.170782 4.079316 3.466685 8 H 2.137889 3.073254 2.634103 3.705080 2.446101 9 C 3.066568 3.437939 3.760660 4.527841 3.955792 10 H 3.437939 4.063243 3.845239 4.679679 3.742721 11 C 3.760660 3.845239 4.390192 4.922652 4.744886 12 H 4.527841 4.679679 4.922652 5.364165 5.165105 13 H 3.955792 3.742721 4.744886 5.165105 5.295710 14 C 2.536845 2.821315 3.612443 4.481448 3.937452 15 H 3.455786 3.794126 4.501329 5.441384 4.676633 16 H 2.764460 2.615898 3.988817 4.695210 4.548693 6 7 8 9 10 6 C 0.000000 7 H 1.086956 0.000000 8 H 1.084949 1.751084 0.000000 9 C 2.536845 3.455786 2.764460 0.000000 10 H 2.821315 3.794126 2.615898 1.076827 0.000000 11 C 3.612443 4.501329 3.988817 1.315659 2.072335 12 H 4.481448 5.441384 4.695210 2.091098 2.415547 13 H 3.937452 4.676633 4.548693 2.092447 3.042134 14 C 1.550827 2.156399 2.169854 1.508286 2.196302 15 H 2.156399 2.427682 2.495703 2.130671 2.558397 16 H 2.169854 2.495703 3.060329 2.137889 3.073254 11 12 13 14 15 11 C 0.000000 12 H 1.073283 0.000000 13 H 1.074591 1.824469 0.000000 14 C 2.506164 3.486454 2.766443 0.000000 15 H 3.170782 4.079316 3.466685 1.086956 0.000000 16 H 2.634103 3.705080 2.446101 1.084949 1.751084 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 -0.256696 1.511644 -0.109956 2 1 0 -1.328072 1.537436 -0.215045 3 6 0 0.499553 2.137497 -0.985943 4 1 0 0.079504 2.680904 -1.810688 5 1 0 1.571905 2.130787 -0.916934 6 6 0 0.256696 0.731692 1.074539 7 1 0 -0.075208 1.211509 1.991648 8 1 0 1.341627 0.735826 1.079179 9 6 0 0.256696 -1.511644 -0.109956 10 1 0 1.328072 -1.537436 -0.215045 11 6 0 -0.499553 -2.137497 -0.985943 12 1 0 -0.079504 -2.680904 -1.810688 13 1 0 -1.571905 -2.130787 -0.916934 14 6 0 -0.256696 -0.731692 1.074539 15 1 0 0.075208 -1.211509 1.991648 16 1 0 -1.341627 -0.735826 1.079179 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7449171 2.1864936 1.7838574 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 218.7374795396 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) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) = -231.691667022 A.U. after 9 cycles Convg = 0.1739D-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 0.000011623 -0.000011722 0.000004642 2 1 -0.000003660 0.000004221 0.000000478 3 6 0.000003885 0.000004250 0.000000030 4 1 -0.000000783 -0.000002302 0.000000112 5 1 -0.000001921 -0.000001601 -0.000000794 6 6 -0.000009820 0.000009175 -0.000005018 7 1 0.000003857 0.000000702 -0.000000574 8 1 0.000000805 -0.000002723 -0.000004142 9 6 -0.000011616 -0.000011728 -0.000004642 10 1 0.000003658 0.000004224 -0.000000478 11 6 -0.000003888 0.000004248 -0.000000030 12 1 0.000000785 -0.000002302 -0.000000112 13 1 0.000001922 -0.000001600 0.000000794 14 6 0.000009815 0.000009181 0.000005018 15 1 -0.000003858 0.000000700 0.000000574 16 1 -0.000000803 -0.000002723 0.000004142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011728 RMS 0.000005075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008839 RMS 0.000003084 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= -8.49D-08 DEPred=-1.01D-07 R= 8.45D-01 Trust test= 8.45D-01 RLast= 8.07D-03 DXMaxT set to 5.10D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00151 0.00327 0.00663 0.01730 0.01858 Eigenvalues --- 0.03208 0.03208 0.03260 0.03457 0.04126 Eigenvalues --- 0.04975 0.05421 0.05438 0.09227 0.09352 Eigenvalues --- 0.12560 0.12760 0.15752 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16054 0.20083 0.21963 Eigenvalues --- 0.22000 0.22511 0.28148 0.31573 0.31998 Eigenvalues --- 0.35205 0.35357 0.35420 0.35733 0.36365 Eigenvalues --- 0.36417 0.36669 0.36688 0.36813 0.36843 Eigenvalues --- 0.63085 0.63178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.42588416D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93172 0.07743 -0.01499 0.00776 -0.00191 Iteration 1 RMS(Cart)= 0.00003157 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.67D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48624 0.00000 0.00000 -0.00001 0.00000 2.48623 R3 2.85025 0.00001 0.00000 0.00003 0.00003 2.85027 R4 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R5 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R6 2.05405 0.00000 0.00000 0.00000 0.00001 2.05405 R7 2.05026 0.00000 0.00000 -0.00001 -0.00001 2.05025 R8 2.93064 0.00000 0.00001 -0.00001 0.00000 2.93064 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.48624 0.00000 0.00000 -0.00001 0.00000 2.48623 R11 2.85025 0.00001 0.00000 0.00003 0.00003 2.85027 R12 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.05405 0.00000 0.00000 0.00000 0.00001 2.05405 R15 2.05026 0.00000 0.00000 -0.00001 -0.00001 2.05025 A1 2.08923 0.00000 0.00000 0.00003 0.00003 2.08926 A2 2.01273 -0.00001 0.00000 -0.00004 -0.00004 2.01269 A3 2.18122 0.00000 0.00000 0.00001 0.00002 2.18124 A4 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A5 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A7 1.90753 0.00000 0.00001 -0.00003 -0.00002 1.90751 A8 1.91959 0.00000 -0.00002 -0.00002 -0.00003 1.91956 A9 1.95549 0.00001 0.00001 0.00002 0.00003 1.95552 A10 1.87555 0.00000 0.00000 0.00001 0.00001 1.87555 A11 1.89173 0.00000 0.00001 0.00001 0.00002 1.89175 A12 1.91201 0.00000 -0.00001 0.00000 -0.00001 1.91201 A13 2.08923 0.00000 0.00000 0.00003 0.00003 2.08926 A14 2.01273 -0.00001 0.00000 -0.00004 -0.00004 2.01269 A15 2.18122 0.00000 0.00000 0.00001 0.00002 2.18124 A16 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A17 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A19 1.95549 0.00001 0.00001 0.00002 0.00003 1.95552 A20 1.89173 0.00000 0.00001 0.00001 0.00002 1.89175 A21 1.91201 0.00000 -0.00001 0.00000 -0.00001 1.91201 A22 1.90753 0.00000 0.00001 -0.00003 -0.00002 1.90751 A23 1.91959 0.00000 -0.00002 -0.00002 -0.00003 1.91956 A24 1.87555 0.00000 0.00000 0.00001 0.00001 1.87555 D1 0.00198 0.00000 -0.00003 0.00001 -0.00002 0.00196 D2 -3.13668 0.00000 0.00002 0.00005 0.00007 -3.13662 D3 -3.13883 0.00000 -0.00002 -0.00004 -0.00005 -3.13888 D4 0.00569 0.00000 0.00004 0.00000 0.00004 0.00573 D5 -1.11786 0.00000 -0.00001 -0.00004 -0.00005 -1.11792 D6 3.11023 0.00000 0.00000 -0.00003 -0.00003 3.11020 D7 0.97920 0.00000 0.00002 -0.00004 -0.00002 0.97918 D8 2.02298 0.00000 -0.00002 0.00000 -0.00002 2.02295 D9 -0.03212 0.00000 -0.00002 0.00002 0.00000 -0.03211 D10 -2.16315 0.00000 0.00001 0.00000 0.00001 -2.16314 D11 1.12003 0.00000 -0.00013 0.00008 -0.00005 1.11998 D12 -3.05691 0.00000 -0.00010 0.00006 -0.00004 -3.05695 D13 -1.01532 0.00000 -0.00011 0.00008 -0.00003 -1.01535 D14 -3.05691 0.00000 -0.00010 0.00006 -0.00004 -3.05695 D15 -0.95067 0.00000 -0.00008 0.00004 -0.00003 -0.95070 D16 1.09092 0.00000 -0.00008 0.00006 -0.00002 1.09091 D17 -1.01532 0.00000 -0.00011 0.00008 -0.00003 -1.01535 D18 1.09092 0.00000 -0.00008 0.00006 -0.00002 1.09091 D19 3.13252 0.00000 -0.00008 0.00008 0.00000 3.13251 D20 0.00198 0.00000 -0.00003 0.00001 -0.00002 0.00196 D21 -3.13668 0.00000 0.00002 0.00005 0.00007 -3.13662 D22 -3.13883 0.00000 -0.00002 -0.00004 -0.00005 -3.13888 D23 0.00569 0.00000 0.00004 0.00000 0.00004 0.00573 D24 0.97920 0.00000 0.00002 -0.00004 -0.00002 0.97918 D25 -1.11786 0.00000 -0.00001 -0.00004 -0.00005 -1.11792 D26 3.11023 0.00000 0.00000 -0.00003 -0.00003 3.11020 D27 -2.16315 0.00000 0.00001 0.00000 0.00001 -2.16314 D28 2.02298 0.00000 -0.00002 0.00000 -0.00002 2.02295 D29 -0.03212 0.00000 -0.00002 0.00002 0.00000 -0.03211 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-1.866187D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.087 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7043 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3208 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9749 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8381 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8623 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2994 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.2934 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9843 -DE/DX = 0.0 ! ! A9 A(1,6,14) 112.0412 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.461 -DE/DX = 0.0 ! ! A11 A(7,6,14) 108.3884 -DE/DX = 0.0 ! ! A12 A(8,6,14) 109.5503 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7043 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.3208 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9749 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.8381 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8623 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.2994 -DE/DX = 0.0 ! ! A19 A(6,14,9) 112.0412 -DE/DX = 0.0 ! ! A20 A(6,14,15) 108.3884 -DE/DX = 0.0 ! ! A21 A(6,14,16) 109.5503 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.2934 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.9843 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.461 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.1133 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.7187 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.8419 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.3261 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -64.0489 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 178.203 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) 56.104 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 115.908 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -1.8401 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) -123.9391 -DE/DX = 0.0 ! ! D11 D(1,6,14,9) 64.173 -DE/DX = 0.0 ! ! D12 D(1,6,14,15) -175.1481 -DE/DX = 0.0 ! ! D13 D(1,6,14,16) -58.1735 -DE/DX = 0.0 ! ! D14 D(7,6,14,9) -175.1481 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) -54.4692 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) 62.5054 -DE/DX = 0.0 ! ! D17 D(8,6,14,9) -58.1735 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) 62.5054 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) 179.48 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) 0.1133 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) -179.7187 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) -179.8419 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) 0.3261 -DE/DX = 0.0 ! ! D24 D(10,9,14,6) 56.104 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) -64.0489 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) 178.203 -DE/DX = 0.0 ! ! D27 D(11,9,14,6) -123.9391 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 115.908 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -1.8401 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512282 -0.110861 -0.253099 2 1 0 1.540654 -0.215940 -1.324411 3 6 0 2.136586 -0.986670 0.504636 4 1 0 2.681229 -1.811257 0.085879 5 1 0 2.127304 -0.917666 1.576969 6 6 0 0.730770 1.073409 0.258439 7 1 0 1.211111 1.990656 -0.072321 8 1 0 0.732321 1.078046 1.343376 9 6 0 -1.512218 -0.111732 0.253098 10 1 0 -1.540530 -0.216832 1.324410 11 6 0 -2.136018 -0.987898 -0.504640 12 1 0 -2.680185 -1.812801 -0.085886 13 1 0 -2.126776 -0.918884 -1.576972 14 6 0 -0.731388 1.072989 -0.258434 15 1 0 -1.212257 1.989958 0.072329 16 1 0 -0.732942 1.077630 -1.343372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076827 0.000000 3 C 1.315659 2.072335 0.000000 4 H 2.091098 2.415547 1.073283 0.000000 5 H 2.092447 3.042134 1.074591 1.824469 0.000000 6 C 1.508286 2.196302 2.506164 3.486454 2.766443 7 H 2.130671 2.558397 3.170782 4.079316 3.466685 8 H 2.137889 3.073254 2.634103 3.705080 2.446101 9 C 3.066568 3.437939 3.760660 4.527841 3.955792 10 H 3.437939 4.063243 3.845239 4.679679 3.742721 11 C 3.760660 3.845239 4.390192 4.922652 4.744886 12 H 4.527841 4.679679 4.922652 5.364165 5.165105 13 H 3.955792 3.742721 4.744886 5.165105 5.295710 14 C 2.536845 2.821315 3.612443 4.481448 3.937452 15 H 3.455786 3.794126 4.501329 5.441384 4.676633 16 H 2.764460 2.615898 3.988817 4.695210 4.548693 6 7 8 9 10 6 C 0.000000 7 H 1.086956 0.000000 8 H 1.084949 1.751084 0.000000 9 C 2.536845 3.455786 2.764460 0.000000 10 H 2.821315 3.794126 2.615898 1.076827 0.000000 11 C 3.612443 4.501329 3.988817 1.315659 2.072335 12 H 4.481448 5.441384 4.695210 2.091098 2.415547 13 H 3.937452 4.676633 4.548693 2.092447 3.042134 14 C 1.550827 2.156399 2.169854 1.508286 2.196302 15 H 2.156399 2.427682 2.495703 2.130671 2.558397 16 H 2.169854 2.495703 3.060329 2.137889 3.073254 11 12 13 14 15 11 C 0.000000 12 H 1.073283 0.000000 13 H 1.074591 1.824469 0.000000 14 C 2.506164 3.486454 2.766443 0.000000 15 H 3.170782 4.079316 3.466685 1.086956 0.000000 16 H 2.634103 3.705080 2.446101 1.084949 1.751084 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 -0.256696 1.511644 -0.109956 2 1 0 -1.328072 1.537436 -0.215045 3 6 0 0.499553 2.137497 -0.985943 4 1 0 0.079504 2.680904 -1.810688 5 1 0 1.571905 2.130787 -0.916934 6 6 0 0.256696 0.731692 1.074539 7 1 0 -0.075208 1.211509 1.991648 8 1 0 1.341627 0.735826 1.079179 9 6 0 0.256696 -1.511644 -0.109956 10 1 0 1.328072 -1.537436 -0.215045 11 6 0 -0.499553 -2.137497 -0.985943 12 1 0 -0.079504 -2.680904 -1.810688 13 1 0 -1.571905 -2.130787 -0.916934 14 6 0 -0.256696 -0.731692 1.074539 15 1 0 0.075208 -1.211509 1.991648 16 1 0 -1.341627 -0.735826 1.079179 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7449171 2.1864936 1.7838574 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46623 -0.36010 -0.35781 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50065 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94783 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12180 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65844 Alpha virt. eigenvalues -- 1.72968 1.76960 1.97846 2.18685 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266751 0.398153 0.549008 -0.051146 -0.055068 0.267073 2 H 0.398153 0.461016 -0.040206 -0.002165 0.002328 -0.041259 3 C 0.549008 -0.040206 5.187660 0.396374 0.399978 -0.078351 4 H -0.051146 -0.002165 0.396374 0.467188 -0.021818 0.002631 5 H -0.055068 0.002328 0.399978 -0.021818 0.472003 -0.001964 6 C 0.267073 -0.041259 -0.078351 0.002631 -0.001964 5.458648 7 H -0.048816 -0.000154 0.000533 -0.000064 0.000080 0.387701 8 H -0.050526 0.002267 0.001954 0.000056 0.002358 0.391224 9 C 0.001764 0.000186 0.000696 0.000006 0.000027 -0.090304 10 H 0.000186 0.000019 0.000060 0.000001 0.000028 -0.000405 11 C 0.000696 0.000060 -0.000064 0.000004 0.000000 0.000848 12 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 13 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 14 C -0.090304 -0.000405 0.000848 -0.000071 0.000001 0.248422 15 H 0.003923 -0.000024 -0.000049 0.000001 0.000000 -0.045027 16 H -0.001258 0.001946 0.000080 0.000001 0.000004 -0.041198 7 8 9 10 11 12 1 C -0.048816 -0.050526 0.001764 0.000186 0.000696 0.000006 2 H -0.000154 0.002267 0.000186 0.000019 0.000060 0.000001 3 C 0.000533 0.001954 0.000696 0.000060 -0.000064 0.000004 4 H -0.000064 0.000056 0.000006 0.000001 0.000004 0.000000 5 H 0.000080 0.002358 0.000027 0.000028 0.000000 0.000000 6 C 0.387701 0.391224 -0.090304 -0.000405 0.000848 -0.000071 7 H 0.503813 -0.023224 0.003923 -0.000024 -0.000049 0.000001 8 H -0.023224 0.501003 -0.001258 0.001946 0.000080 0.000001 9 C 0.003923 -0.001258 5.266751 0.398153 0.549008 -0.051146 10 H -0.000024 0.001946 0.398153 0.461016 -0.040206 -0.002165 11 C -0.000049 0.000080 0.549008 -0.040206 5.187660 0.396374 12 H 0.000001 0.000001 -0.051146 -0.002165 0.396374 0.467188 13 H 0.000000 0.000004 -0.055068 0.002328 0.399978 -0.021818 14 C -0.045027 -0.041198 0.267073 -0.041259 -0.078351 0.002631 15 H -0.001409 -0.001294 -0.048816 -0.000154 0.000533 -0.000064 16 H -0.001294 0.002908 -0.050526 0.002267 0.001954 0.000056 13 14 15 16 1 C 0.000027 -0.090304 0.003923 -0.001258 2 H 0.000028 -0.000405 -0.000024 0.001946 3 C 0.000000 0.000848 -0.000049 0.000080 4 H 0.000000 -0.000071 0.000001 0.000001 5 H 0.000000 0.000001 0.000000 0.000004 6 C 0.000001 0.248422 -0.045027 -0.041198 7 H 0.000000 -0.045027 -0.001409 -0.001294 8 H 0.000004 -0.041198 -0.001294 0.002908 9 C -0.055068 0.267073 -0.048816 -0.050526 10 H 0.002328 -0.041259 -0.000154 0.002267 11 C 0.399978 -0.078351 0.000533 0.001954 12 H -0.021818 0.002631 -0.000064 0.000056 13 H 0.472003 -0.001964 0.000080 0.002358 14 C -0.001964 5.458648 0.387701 0.391224 15 H 0.000080 0.387701 0.503813 -0.023224 16 H 0.002358 0.391224 -0.023224 0.501003 Mulliken atomic charges: 1 1 C -0.190467 2 H 0.218209 3 C -0.418525 4 H 0.209003 5 H 0.202042 6 C -0.457970 7 H 0.224010 8 H 0.213698 9 C -0.190467 10 H 0.218209 11 C -0.418525 12 H 0.209003 13 H 0.202042 14 C -0.457970 15 H 0.224010 16 H 0.213698 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027742 3 C -0.007480 6 C -0.020262 9 C 0.027742 11 C -0.007480 14 C -0.020262 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.8000 ZZ= -38.3911 XY= -0.1590 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5291 YY= -2.9690 ZZ= 0.4399 XY= -0.1590 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2402 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9281 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1574 XYZ= -0.7344 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9650 YYYY= -702.8652 ZZZZ= -250.2864 XXXY= -34.7288 XXXZ= 0.0000 YYYX= -40.9877 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1834 XXZZ= -62.3051 YYZZ= -134.0330 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5281 N-N= 2.187374795396D+02 E-N=-9.757260363758D+02 KE= 2.312793362344D+02 Symmetry A KE= 1.166988642597D+02 Symmetry B KE= 1.145804719746D+02 1|1|UNPC-CHWS-262|FOpt|RHF|3-21G|C6H10|LL4010|30-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,1.5122822643,-0.11 08606074,-0.2530985606|H,1.5406541523,-0.2159395743,-1.3244106419|C,2. 1365864672,-0.9866701274,0.5046356293|H,2.6812287921,-1.8112574779,0.0 85879144|H,2.1273044781,-0.9176657826,1.5769687055|C,0.7307698741,1.07 34085165,0.258438638|H,1.2111113046,1.9906564834,-0.0723211669|H,0.732 3214748,1.0780464308,1.3433763325|C,-1.5122181736,-0.1117324141,0.2530 981176|H,-1.5405295482,-0.2168319787,1.3244097793|C,-2.1360179583,-0.9 878982549,-0.5046395702|H,-2.680185372,-1.812800761,-0.0858863783|H,-2 .1267757066,-0.9188842947,-1.5769723709|C,-0.7313878488,1.0729885728,- 0.2584343512|H,-1.2122573762,1.9899584729,0.0723291159|H,-0.7329421211 ,1.0776299252,-1.3433720271||Version=EM64W-G09RevC.01|State=1-A|HF=-23 1.691667|RMSD=1.739e-009|RMSF=5.075e-006|Dipole=-0.0000431,0.1497131,0 .0000003|Quadrupole=-2.2067993,0.3270549,1.8797444,-0.0007293,-0.12794 51,-0.0000399|PG=C02 [X(C6H10)]||@ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 14:06:04 2012.