Entering Link 1 = C:\G09W\l1.exe PID= 1360. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Dec-2010 ****************************************** %mem=250MB ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ---------------------------------- Ci anti structure 2nd opt with DFT ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.9562 0.21914 0.14624 H 2.97464 1.2936 0.15335 H 3.87293 -0.27412 0.40783 C 0.54382 0.16924 -0.52755 H 0.64907 1.2462 -0.60362 H 0.20966 -0.19897 -1.49253 C -0.54382 -0.16924 0.52755 H -0.20966 0.19897 1.49253 H -0.64907 -1.2462 0.60362 C -1.87015 0.45426 0.16901 C -2.9562 -0.21914 -0.14624 H -1.89026 1.531 0.16479 H -3.87293 0.27412 -0.40783 H -2.97464 -1.2936 -0.15335 C 1.87015 -0.45426 -0.16901 H 1.89026 -1.531 -0.16479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,15) 1.3162 estimate D2E/DX2 ! ! R4 R(4,5) 1.0848 estimate D2E/DX2 ! ! R5 R(4,6) 1.0856 estimate D2E/DX2 ! ! R6 R(4,7) 1.5527 estimate D2E/DX2 ! ! R7 R(4,15) 1.5088 estimate D2E/DX2 ! ! R8 R(7,8) 1.0856 estimate D2E/DX2 ! ! R9 R(7,9) 1.0848 estimate D2E/DX2 ! ! R10 R(7,10) 1.5088 estimate D2E/DX2 ! ! R11 R(10,11) 1.3162 estimate D2E/DX2 ! ! R12 R(10,12) 1.0769 estimate D2E/DX2 ! ! R13 R(11,13) 1.0734 estimate D2E/DX2 ! ! R14 R(11,14) 1.0746 estimate D2E/DX2 ! ! R15 R(15,16) 1.0769 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.308 estimate D2E/DX2 ! ! A2 A(2,1,15) 121.8222 estimate D2E/DX2 ! ! A3 A(3,1,15) 121.8696 estimate D2E/DX2 ! ! A4 A(5,4,6) 107.7145 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.3938 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.9773 estimate D2E/DX2 ! ! A7 A(6,4,7) 108.3303 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.9783 estimate D2E/DX2 ! ! A9 A(7,4,15) 111.3592 estimate D2E/DX2 ! ! A10 A(4,7,8) 108.3303 estimate D2E/DX2 ! ! A11 A(4,7,9) 109.3938 estimate D2E/DX2 ! ! A12 A(4,7,10) 111.3592 estimate D2E/DX2 ! ! A13 A(8,7,9) 107.7145 estimate D2E/DX2 ! ! A14 A(8,7,10) 109.9783 estimate D2E/DX2 ! ! A15 A(9,7,10) 109.9773 estimate D2E/DX2 ! ! A16 A(7,10,11) 124.8094 estimate D2E/DX2 ! ! A17 A(7,10,12) 115.5003 estimate D2E/DX2 ! ! A18 A(11,10,12) 119.6822 estimate D2E/DX2 ! ! A19 A(10,11,13) 121.8696 estimate D2E/DX2 ! ! A20 A(10,11,14) 121.8222 estimate D2E/DX2 ! ! A21 A(13,11,14) 116.308 estimate D2E/DX2 ! ! A22 A(1,15,4) 124.8094 estimate D2E/DX2 ! ! A23 A(1,15,16) 119.6822 estimate D2E/DX2 ! ! A24 A(4,15,16) 115.5003 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -1.0695 estimate D2E/DX2 ! ! D2 D(2,1,15,16) -179.9894 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 179.0973 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.1774 estimate D2E/DX2 ! ! D5 D(5,4,7,8) -62.8417 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 180.0 estimate D2E/DX2 ! ! D7 D(5,4,7,10) 58.2251 estimate D2E/DX2 ! ! D8 D(6,4,7,8) 180.0 estimate D2E/DX2 ! ! D9 D(6,4,7,9) 62.8417 estimate D2E/DX2 ! ! D10 D(6,4,7,10) -58.9332 estimate D2E/DX2 ! ! D11 D(15,4,7,8) 58.9332 estimate D2E/DX2 ! ! D12 D(15,4,7,9) -58.2251 estimate D2E/DX2 ! ! D13 D(15,4,7,10) 180.0 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 6.7891 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -174.2506 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 125.2553 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -55.7843 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -114.6465 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 64.3139 estimate D2E/DX2 ! ! D20 D(4,7,10,11) 114.6465 estimate D2E/DX2 ! ! D21 D(4,7,10,12) -64.3139 estimate D2E/DX2 ! ! D22 D(8,7,10,11) -125.2553 estimate D2E/DX2 ! ! D23 D(8,7,10,12) 55.7843 estimate D2E/DX2 ! ! D24 D(9,7,10,11) -6.7891 estimate D2E/DX2 ! ! D25 D(9,7,10,12) 174.2506 estimate D2E/DX2 ! ! D26 D(7,10,11,13) -179.0973 estimate D2E/DX2 ! ! D27 D(7,10,11,14) 1.0695 estimate D2E/DX2 ! ! D28 D(12,10,11,13) -0.1774 estimate D2E/DX2 ! ! D29 D(12,10,11,14) 179.9894 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 2.956201 0.219136 0.146242 2 1 0 2.974642 1.293600 0.153348 3 1 0 3.872929 -0.274121 0.407828 4 6 0 0.543816 0.169242 -0.527548 5 1 0 0.649065 1.246199 -0.603625 6 1 0 0.209663 -0.198966 -1.492527 7 6 0 -0.543816 -0.169242 0.527548 8 1 0 -0.209663 0.198966 1.492527 9 1 0 -0.649065 -1.246199 0.603625 10 6 0 -1.870151 0.454263 0.169007 11 6 0 -2.956201 -0.219136 -0.146242 12 1 0 -1.890260 1.531000 0.164786 13 1 0 -3.872929 0.274121 -0.407828 14 1 0 -2.974642 -1.293600 -0.153348 15 6 0 1.870151 -0.454263 -0.169007 16 1 0 1.890260 -1.531000 -0.164786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073368 1.824672 0.000000 4 C 2.505211 2.763461 3.486329 0.000000 5 H 2.634394 2.446132 3.705092 1.084759 0.000000 6 H 3.225499 3.547079 4.127531 1.085550 1.752633 7 C 3.542083 3.828770 4.419612 1.552656 2.169329 8 H 3.440289 3.623730 4.250640 2.156227 2.495588 9 H 3.918463 4.447986 4.629439 2.169329 3.058535 10 C 4.832130 4.916986 5.794010 2.528569 2.751467 11 C 5.935834 6.128053 6.851791 3.542083 3.918463 12 H 5.020908 4.870704 6.044161 2.873750 2.668284 13 H 6.851791 6.945753 7.807957 4.419612 4.629439 14 H 6.128053 6.494740 6.945753 3.828770 4.447986 15 C 1.316189 2.092568 2.091963 1.508799 2.138110 16 H 2.072666 3.042279 2.416322 2.198938 3.073431 6 7 8 9 10 6 H 0.000000 7 C 2.156227 0.000000 8 H 3.040514 1.085550 0.000000 9 H 2.495588 1.084759 1.752633 0.000000 10 C 2.740990 1.508799 2.138715 2.138110 0.000000 11 C 3.440289 2.505211 3.225499 2.634394 1.316189 12 H 3.185772 2.198938 2.522224 3.073431 1.076933 13 H 4.250640 3.486329 4.127531 3.705092 2.091963 14 H 3.623730 2.763461 3.547079 2.446132 2.092568 15 C 2.138715 2.528569 2.740990 2.751467 3.863875 16 H 2.522224 2.873750 3.185772 2.668284 4.265369 11 12 13 14 15 11 C 0.000000 12 H 2.072666 0.000000 13 H 1.073368 2.416322 0.000000 14 H 1.074646 3.042279 1.824672 0.000000 15 C 4.832130 4.265369 5.794010 4.916986 0.000000 16 H 5.020908 4.876145 6.044161 4.870704 1.076933 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956201 0.219136 0.146242 2 1 0 2.974642 1.293600 0.153348 3 1 0 3.872929 -0.274121 0.407828 4 6 0 0.543816 0.169242 -0.527548 5 1 0 0.649065 1.246199 -0.603625 6 1 0 0.209663 -0.198966 -1.492527 7 6 0 -0.543816 -0.169242 0.527548 8 1 0 -0.209663 0.198966 1.492527 9 1 0 -0.649065 -1.246199 0.603625 10 6 0 -1.870151 0.454263 0.169007 11 6 0 -2.956201 -0.219136 -0.146242 12 1 0 -1.890260 1.531000 0.164786 13 1 0 -3.872929 0.274121 -0.407828 14 1 0 -2.974642 -1.293600 -0.153348 15 6 0 1.870151 -0.454263 -0.169007 16 1 0 1.890260 -1.531000 -0.164786 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9051341 1.3639747 1.3467449 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1014461024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4908306. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557109697 A.U. after 13 cycles Convg = 0.2366D-08 -V/T = 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17993 -10.17990 -10.17858 -10.17847 -10.16622 Alpha occ. eigenvalues -- -10.16622 -0.81464 -0.77661 -0.71656 -0.63460 Alpha occ. eigenvalues -- -0.56063 -0.55134 -0.48200 -0.46366 -0.44488 Alpha occ. eigenvalues -- -0.40529 -0.40445 -0.38293 -0.35186 -0.34127 Alpha occ. eigenvalues -- -0.32690 -0.26401 -0.24940 Alpha virt. eigenvalues -- 0.02317 0.03304 0.11039 0.11725 0.13207 Alpha virt. eigenvalues -- 0.15038 0.15613 0.16254 0.19147 0.19229 Alpha virt. eigenvalues -- 0.19727 0.20878 0.24121 0.29810 0.31774 Alpha virt. eigenvalues -- 0.37879 0.38372 0.50827 0.52693 0.54483 Alpha virt. eigenvalues -- 0.55121 0.57349 0.59558 0.62662 0.62791 Alpha virt. eigenvalues -- 0.66323 0.67513 0.70964 0.71516 0.73277 Alpha virt. eigenvalues -- 0.77173 0.80033 0.82137 0.86076 0.88069 Alpha virt. eigenvalues -- 0.91131 0.91505 0.95377 0.96586 0.97884 Alpha virt. eigenvalues -- 0.98278 1.00359 1.01669 1.03998 1.15607 Alpha virt. eigenvalues -- 1.23484 1.24686 1.37381 1.39246 1.43272 Alpha virt. eigenvalues -- 1.62238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985706 0.377153 0.367114 -0.039157 -0.005622 0.001568 2 H 0.377153 0.586807 -0.043011 -0.012796 0.006369 0.000212 3 H 0.367114 -0.043011 0.584144 0.005276 0.000117 -0.000234 4 C -0.039157 -0.012796 0.005276 5.131149 0.376182 0.367684 5 H -0.005622 0.006369 0.000117 0.376182 0.608203 -0.037031 6 H 0.001568 0.000212 -0.000234 0.367684 -0.037031 0.605522 7 C -0.002068 0.000236 -0.000118 0.309604 -0.042041 -0.046243 8 H 0.002116 0.000114 -0.000073 -0.046243 -0.005071 0.006443 9 H 0.000081 0.000021 0.000010 -0.042041 0.005587 -0.005071 10 C -0.000057 -0.000009 0.000003 -0.046917 -0.001761 0.000394 11 C -0.000001 0.000000 0.000000 -0.002068 0.000081 0.002116 12 H 0.000002 -0.000001 0.000000 -0.001978 0.003859 -0.000254 13 H 0.000000 0.000000 0.000000 -0.000118 0.000010 -0.000073 14 H 0.000000 0.000000 0.000000 0.000236 0.000021 0.000114 15 C 0.660010 -0.040950 -0.026513 0.350132 -0.044628 -0.035311 16 H -0.047333 0.006135 -0.008330 -0.054064 0.005201 -0.002636 7 8 9 10 11 12 1 C -0.002068 0.002116 0.000081 -0.000057 -0.000001 0.000002 2 H 0.000236 0.000114 0.000021 -0.000009 0.000000 -0.000001 3 H -0.000118 -0.000073 0.000010 0.000003 0.000000 0.000000 4 C 0.309604 -0.046243 -0.042041 -0.046917 -0.002068 -0.001978 5 H -0.042041 -0.005071 0.005587 -0.001761 0.000081 0.003859 6 H -0.046243 0.006443 -0.005071 0.000394 0.002116 -0.000254 7 C 5.131149 0.367684 0.376182 0.350132 -0.039157 -0.054064 8 H 0.367684 0.605522 -0.037031 -0.035311 0.001568 -0.002636 9 H 0.376182 -0.037031 0.608203 -0.044628 -0.005622 0.005201 10 C 0.350132 -0.035311 -0.044628 4.843924 0.660010 0.372549 11 C -0.039157 0.001568 -0.005622 0.660010 4.985706 -0.047333 12 H -0.054064 -0.002636 0.005201 0.372549 -0.047333 0.610766 13 H 0.005276 -0.000234 0.000117 -0.026513 0.367114 -0.008330 14 H -0.012796 0.000212 0.006369 -0.040950 0.377153 0.006135 15 C -0.046917 0.000394 -0.001761 0.005394 -0.000057 0.000041 16 H -0.001978 -0.000254 0.003859 0.000041 0.000002 0.000004 13 14 15 16 1 C 0.000000 0.000000 0.660010 -0.047333 2 H 0.000000 0.000000 -0.040950 0.006135 3 H 0.000000 0.000000 -0.026513 -0.008330 4 C -0.000118 0.000236 0.350132 -0.054064 5 H 0.000010 0.000021 -0.044628 0.005201 6 H -0.000073 0.000114 -0.035311 -0.002636 7 C 0.005276 -0.012796 -0.046917 -0.001978 8 H -0.000234 0.000212 0.000394 -0.000254 9 H 0.000117 0.006369 -0.001761 0.003859 10 C -0.026513 -0.040950 0.005394 0.000041 11 C 0.367114 0.377153 -0.000057 0.000002 12 H -0.008330 0.006135 0.000041 0.000004 13 H 0.584144 -0.043011 0.000003 0.000000 14 H -0.043011 0.586807 -0.000009 -0.000001 15 C 0.000003 -0.000009 4.843924 0.372549 16 H 0.000000 -0.000001 0.372549 0.610766 Mulliken atomic charges: 1 1 C -0.299512 2 H 0.119718 3 H 0.121616 4 C -0.294882 5 H 0.130525 6 H 0.142798 7 C -0.294882 8 H 0.142798 9 H 0.130525 10 C -0.036302 11 C -0.299512 12 H 0.116039 13 H 0.121616 14 H 0.119718 15 C -0.036302 16 H 0.116039 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058177 4 C -0.021560 7 C -0.021560 10 C 0.079737 11 C -0.058177 15 C 0.079737 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.5849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6565 YY= -35.8310 ZZ= -40.5275 XY= -0.1814 XZ= 1.1978 YZ= 0.2249 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3181 YY= 2.5073 ZZ= -2.1892 XY= -0.1814 XZ= 1.1978 YZ= 0.2249 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.3963 YYYY= -99.1383 ZZZZ= -86.7002 XXXY= -6.2141 XXXZ= 27.9386 YYYX= 0.8800 YYYZ= 0.2595 ZZZX= -0.0494 ZZZY= 1.0312 XXYY= -183.2474 XXZZ= -210.5390 YYZZ= -33.2312 XXYZ= -1.0850 YYXZ= 0.3338 ZZXY= -0.1067 N-N= 2.131014461024D+02 E-N=-9.692118674490D+02 KE= 2.334765685627D+02 Symmetry AG KE= 1.183182007582D+02 Symmetry AU KE= 1.151583678045D+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 0.015538130 0.007911196 0.004406704 2 1 0.000581670 0.009457087 0.000081504 3 1 0.008317374 -0.003610392 0.002446322 4 6 0.004685954 -0.007919281 0.010197167 5 1 0.000876944 0.008527969 -0.001360742 6 1 -0.003115833 -0.002158290 -0.008107888 7 6 -0.004685954 0.007919281 -0.010197167 8 1 0.003115833 0.002158290 0.008107888 9 1 -0.000876944 -0.008527969 0.001360742 10 6 0.021662050 0.002465630 0.007954154 11 6 -0.015538130 -0.007911196 -0.004406704 12 1 0.000139391 0.010185245 -0.000104306 13 1 -0.008317374 0.003610392 -0.002446322 14 1 -0.000581670 -0.009457087 -0.000081504 15 6 -0.021662050 -0.002465630 -0.007954154 16 1 -0.000139391 -0.010185245 0.000104306 ------------------------------------------------------------------- Cartesian Forces: Max 0.021662050 RMS 0.007873711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028865604 RMS 0.006186418 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00650 0.00650 0.01716 0.01716 Eigenvalues --- 0.03197 0.03197 0.03197 0.03197 0.04205 Eigenvalues --- 0.04205 0.05450 0.05450 0.09093 0.09093 Eigenvalues --- 0.12677 0.12677 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27427 0.31471 0.31471 Eigenvalues --- 0.35332 0.35332 0.35425 0.35425 0.36367 Eigenvalues --- 0.36367 0.36649 0.36649 0.36808 0.36808 Eigenvalues --- 0.62890 0.62890 RFO step: Lambda=-5.36061675D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03017291 RMS(Int)= 0.00009887 Iteration 2 RMS(Cart)= 0.00009696 RMS(Int)= 0.00001770 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001770 ClnCor: largest displacement from symmetrization is 6.19D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00947 0.00000 0.02546 0.02546 2.05624 R2 2.02837 0.00936 0.00000 0.02506 0.02506 2.05344 R3 2.48724 0.02887 0.00000 0.04551 0.04551 2.53275 R4 2.04990 0.00865 0.00000 0.02404 0.02404 2.07394 R5 2.05139 0.00890 0.00000 0.02481 0.02481 2.07620 R6 2.93410 0.00358 0.00000 0.01280 0.01280 2.94689 R7 2.85122 0.00165 0.00000 0.00515 0.00515 2.85636 R8 2.05139 0.00890 0.00000 0.02481 0.02481 2.07620 R9 2.04990 0.00865 0.00000 0.02404 0.02404 2.07394 R10 2.85122 0.00165 0.00000 0.00515 0.00515 2.85636 R11 2.48724 0.02887 0.00000 0.04551 0.04551 2.53275 R12 2.03511 0.01018 0.00000 0.02759 0.02759 2.06270 R13 2.02837 0.00936 0.00000 0.02506 0.02506 2.05344 R14 2.03079 0.00947 0.00000 0.02546 0.02546 2.05624 R15 2.03511 0.01018 0.00000 0.02759 0.02759 2.06270 A1 2.02996 -0.00080 0.00000 -0.00485 -0.00485 2.02510 A2 2.12620 0.00003 0.00000 0.00016 0.00016 2.12636 A3 2.12703 0.00078 0.00000 0.00469 0.00469 2.13171 A4 1.87997 -0.00003 0.00000 -0.01006 -0.01009 1.86988 A5 1.90928 -0.00049 0.00000 0.00032 0.00028 1.90956 A6 1.91947 -0.00124 0.00000 -0.00415 -0.00421 1.91526 A7 1.89072 -0.00125 0.00000 -0.00584 -0.00588 1.88484 A8 1.91948 -0.00055 0.00000 0.00058 0.00057 1.92006 A9 1.94358 0.00344 0.00000 0.01821 0.01817 1.96175 A10 1.89072 -0.00125 0.00000 -0.00584 -0.00588 1.88484 A11 1.90928 -0.00049 0.00000 0.00032 0.00028 1.90956 A12 1.94358 0.00344 0.00000 0.01821 0.01817 1.96175 A13 1.87997 -0.00003 0.00000 -0.01006 -0.01009 1.86988 A14 1.91948 -0.00055 0.00000 0.00058 0.00057 1.92006 A15 1.91947 -0.00124 0.00000 -0.00415 -0.00421 1.91526 A16 2.17834 0.00166 0.00000 0.00737 0.00737 2.18571 A17 2.01586 -0.00114 0.00000 -0.00555 -0.00555 2.01031 A18 2.08885 -0.00052 0.00000 -0.00184 -0.00184 2.08700 A19 2.12703 0.00078 0.00000 0.00469 0.00469 2.13171 A20 2.12620 0.00003 0.00000 0.00016 0.00016 2.12636 A21 2.02996 -0.00080 0.00000 -0.00485 -0.00485 2.02510 A22 2.17834 0.00166 0.00000 0.00737 0.00737 2.18571 A23 2.08885 -0.00052 0.00000 -0.00184 -0.00184 2.08700 A24 2.01586 -0.00114 0.00000 -0.00555 -0.00555 2.01031 D1 -0.01867 -0.00010 0.00000 -0.00284 -0.00284 -0.02151 D2 -3.14141 -0.00007 0.00000 -0.00158 -0.00158 3.14020 D3 3.12584 -0.00008 0.00000 -0.00233 -0.00233 3.12351 D4 0.00310 -0.00005 0.00000 -0.00106 -0.00106 0.00203 D5 -1.09679 -0.00101 0.00000 -0.01516 -0.01516 -1.11195 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.01622 -0.00037 0.00000 -0.00694 -0.00697 1.00925 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.09679 0.00101 0.00000 0.01516 0.01516 1.11195 D10 -1.02858 0.00064 0.00000 0.00822 0.00819 -1.02039 D11 1.02858 -0.00064 0.00000 -0.00822 -0.00819 1.02039 D12 -1.01622 0.00037 0.00000 0.00694 0.00697 -1.00925 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.11849 0.00054 0.00000 -0.00143 -0.00143 0.11706 D15 -3.04125 0.00052 0.00000 -0.00261 -0.00262 -3.04386 D16 2.18612 -0.00058 0.00000 -0.01596 -0.01597 2.17015 D17 -0.97362 -0.00061 0.00000 -0.01714 -0.01716 -0.99078 D18 -2.00096 -0.00029 0.00000 -0.01111 -0.01109 -2.01205 D19 1.12249 -0.00031 0.00000 -0.01230 -0.01228 1.11021 D20 2.00096 0.00029 0.00000 0.01111 0.01109 2.01205 D21 -1.12249 0.00031 0.00000 0.01230 0.01228 -1.11021 D22 -2.18612 0.00058 0.00000 0.01596 0.01597 -2.17015 D23 0.97362 0.00061 0.00000 0.01714 0.01716 0.99078 D24 -0.11849 -0.00054 0.00000 0.00143 0.00143 -0.11706 D25 3.04125 -0.00052 0.00000 0.00261 0.00262 3.04386 D26 -3.12584 0.00008 0.00000 0.00233 0.00233 -3.12351 D27 0.01867 0.00010 0.00000 0.00284 0.00284 0.02151 D28 -0.00310 0.00005 0.00000 0.00106 0.00106 -0.00203 D29 3.14141 0.00007 0.00000 0.00158 0.00158 -3.14020 Item Value Threshold Converged? Maximum Force 0.028866 0.000450 NO RMS Force 0.006186 0.000300 NO Maximum Displacement 0.100038 0.001800 NO RMS Displacement 0.030164 0.001200 NO Predicted change in Energy=-2.719150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997686 0.225218 0.145921 2 1 0 3.023875 1.313014 0.149173 3 1 0 3.925867 -0.274911 0.408829 4 6 0 0.554485 0.167920 -0.521826 5 1 0 0.663556 1.257138 -0.600393 6 1 0 0.218583 -0.195381 -1.502783 7 6 0 -0.554485 -0.167920 0.521826 8 1 0 -0.218583 0.195381 1.502783 9 1 0 -0.663556 -1.257138 0.600393 10 6 0 -1.885837 0.454177 0.167995 11 6 0 -2.997686 -0.225218 -0.145921 12 1 0 -1.901244 1.545578 0.160767 13 1 0 -3.925867 0.274911 -0.408829 14 1 0 -3.023875 -1.313014 -0.149173 15 6 0 1.885837 -0.454177 -0.167995 16 1 0 1.901244 -1.545578 -0.160767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088116 0.000000 3 H 1.086632 1.844591 0.000000 4 C 2.533456 2.803456 3.525398 0.000000 5 H 2.658949 2.477110 3.742777 1.097481 0.000000 6 H 3.258610 3.588018 4.171874 1.098678 1.766952 7 C 3.593576 3.890591 4.483054 1.559428 2.184901 8 H 3.490896 3.687126 4.312120 2.167356 2.515720 9 H 3.976006 4.517348 4.697262 2.184901 3.086212 10 C 4.888938 4.984298 5.862208 2.552052 2.781110 11 C 6.019349 6.221932 6.945920 3.593576 3.976006 12 H 5.073765 4.930620 6.109905 2.897323 2.690866 13 H 6.945920 7.048967 7.913318 4.483054 4.697262 14 H 6.221932 6.600023 7.048967 3.890591 4.517348 15 C 1.340272 2.125721 2.127577 1.511522 2.146984 16 H 2.105222 3.086731 2.457261 2.209117 3.095216 6 7 8 9 10 6 H 0.000000 7 C 2.167356 0.000000 8 H 3.062227 1.098678 0.000000 9 H 2.515720 1.097481 1.766952 0.000000 10 C 2.764419 1.511522 2.151364 2.146984 0.000000 11 C 3.490896 2.533456 3.258610 2.658949 1.340272 12 H 3.208115 2.209117 2.540745 3.095216 1.091534 13 H 4.312120 3.525398 4.171874 3.742777 2.127577 14 H 3.687126 2.803456 3.588018 2.477110 2.125721 15 C 2.151364 2.552052 2.764419 2.781110 3.894037 16 H 2.540745 2.897323 3.208115 2.690866 4.295240 11 12 13 14 15 11 C 0.000000 12 H 2.105222 0.000000 13 H 1.086632 2.457261 0.000000 14 H 1.088116 3.086731 1.844591 0.000000 15 C 4.888938 4.295240 5.862208 4.984298 0.000000 16 H 5.073765 4.910962 6.109905 4.930620 1.091534 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997686 0.225218 0.145921 2 1 0 3.023875 1.313014 0.149173 3 1 0 3.925867 -0.274911 0.408829 4 6 0 0.554485 0.167920 -0.521826 5 1 0 0.663556 1.257138 -0.600393 6 1 0 0.218583 -0.195381 -1.502783 7 6 0 -0.554485 -0.167920 0.521826 8 1 0 -0.218583 0.195381 1.502783 9 1 0 -0.663556 -1.257138 0.600393 10 6 0 -1.885837 0.454177 0.167995 11 6 0 -2.997686 -0.225218 -0.145921 12 1 0 -1.901244 1.545578 0.160767 13 1 0 -3.925867 0.274911 -0.408829 14 1 0 -3.023875 -1.313014 -0.149173 15 6 0 1.885837 -0.454177 -0.167995 16 1 0 1.901244 -1.545578 -0.160767 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8062497 1.3313797 1.3135637 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8425994081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908306. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559598847 A.U. after 11 cycles Convg = 0.3098D-08 -V/T = 2.0062 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 -0.001367554 -0.001208504 -0.000507822 2 1 -0.000461378 -0.000179182 -0.000052339 3 1 -0.000483761 -0.000191682 -0.000317113 4 6 0.001419913 -0.001192362 0.002445136 5 1 -0.000297003 0.000512175 -0.000271037 6 1 -0.000014523 0.000177467 -0.000680510 7 6 -0.001419913 0.001192362 -0.002445136 8 1 0.000014523 -0.000177467 0.000680510 9 1 0.000297003 -0.000512175 0.000271037 10 6 0.000546315 -0.001793924 -0.000029466 11 6 0.001367554 0.001208504 0.000507822 12 1 -0.000740369 -0.000009219 -0.000395848 13 1 0.000483761 0.000191682 0.000317113 14 1 0.000461378 0.000179182 0.000052339 15 6 -0.000546315 0.001793924 0.000029466 16 1 0.000740369 0.000009219 0.000395848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002445136 RMS 0.000884246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002923229 RMS 0.000713006 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 Update second derivatives using D2CorX and points 1 2 DE= -2.49D-03 DEPred=-2.72D-03 R= 9.15D-01 SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D-01 3.6059D-01 Trust test= 9.15D-01 RLast= 1.20D-01 DXMaxT set to 3.61D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00648 0.00650 0.01718 0.01718 Eigenvalues --- 0.03197 0.03197 0.03197 0.03199 0.04078 Eigenvalues --- 0.04078 0.05390 0.05420 0.09266 0.09266 Eigenvalues --- 0.12799 0.12815 0.15976 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16067 0.21941 0.21958 Eigenvalues --- 0.22000 0.22095 0.27548 0.31211 0.31471 Eigenvalues --- 0.34749 0.35332 0.35385 0.35425 0.36361 Eigenvalues --- 0.36367 0.36649 0.36681 0.36808 0.37131 Eigenvalues --- 0.62890 0.68032 RFO step: Lambda=-9.64281214D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05313. Iteration 1 RMS(Cart)= 0.00810054 RMS(Int)= 0.00002573 Iteration 2 RMS(Cart)= 0.00003450 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 ClnCor: largest displacement from symmetrization is 2.11D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05624 -0.00019 -0.00135 0.00122 -0.00013 2.05611 R2 2.05344 -0.00040 -0.00133 0.00066 -0.00067 2.05277 R3 2.53275 -0.00292 -0.00242 -0.00129 -0.00371 2.52904 R4 2.07394 0.00050 -0.00128 0.00295 0.00167 2.07561 R5 2.07620 0.00055 -0.00132 0.00315 0.00184 2.07804 R6 2.94689 -0.00149 -0.00068 -0.00428 -0.00496 2.94193 R7 2.85636 -0.00206 -0.00027 -0.00585 -0.00612 2.85024 R8 2.07620 0.00055 -0.00132 0.00315 0.00184 2.07804 R9 2.07394 0.00050 -0.00128 0.00295 0.00167 2.07561 R10 2.85636 -0.00206 -0.00027 -0.00585 -0.00612 2.85024 R11 2.53275 -0.00292 -0.00242 -0.00129 -0.00371 2.52904 R12 2.06270 0.00000 -0.00147 0.00187 0.00041 2.06311 R13 2.05344 -0.00040 -0.00133 0.00066 -0.00067 2.05277 R14 2.05624 -0.00019 -0.00135 0.00122 -0.00013 2.05611 R15 2.06270 0.00000 -0.00147 0.00187 0.00041 2.06311 A1 2.02510 0.00060 0.00026 0.00324 0.00349 2.02860 A2 2.12636 -0.00033 -0.00001 -0.00195 -0.00196 2.12440 A3 2.13171 -0.00027 -0.00025 -0.00129 -0.00154 2.13017 A4 1.86988 -0.00023 0.00054 -0.00411 -0.00357 1.86631 A5 1.90956 -0.00008 -0.00002 -0.00013 -0.00015 1.90942 A6 1.91526 0.00026 0.00022 0.00254 0.00277 1.91803 A7 1.88484 0.00017 0.00031 0.00041 0.00072 1.88557 A8 1.92006 -0.00008 -0.00003 -0.00067 -0.00070 1.91936 A9 1.96175 -0.00007 -0.00097 0.00163 0.00067 1.96242 A10 1.88484 0.00017 0.00031 0.00041 0.00072 1.88557 A11 1.90956 -0.00008 -0.00002 -0.00013 -0.00015 1.90942 A12 1.96175 -0.00007 -0.00097 0.00163 0.00067 1.96242 A13 1.86988 -0.00023 0.00054 -0.00411 -0.00357 1.86631 A14 1.92006 -0.00008 -0.00003 -0.00067 -0.00070 1.91936 A15 1.91526 0.00026 0.00022 0.00254 0.00277 1.91803 A16 2.18571 -0.00040 -0.00039 -0.00123 -0.00163 2.18408 A17 2.01031 0.00105 0.00029 0.00552 0.00582 2.01613 A18 2.08700 -0.00064 0.00010 -0.00423 -0.00413 2.08287 A19 2.13171 -0.00027 -0.00025 -0.00129 -0.00154 2.13017 A20 2.12636 -0.00033 -0.00001 -0.00195 -0.00196 2.12440 A21 2.02510 0.00060 0.00026 0.00324 0.00349 2.02860 A22 2.18571 -0.00040 -0.00039 -0.00123 -0.00163 2.18408 A23 2.08700 -0.00064 0.00010 -0.00423 -0.00413 2.08287 A24 2.01031 0.00105 0.00029 0.00552 0.00582 2.01613 D1 -0.02151 0.00011 0.00015 0.00381 0.00395 -0.01756 D2 3.14020 0.00003 0.00008 -0.00012 -0.00003 3.14017 D3 3.12351 0.00019 0.00012 0.00622 0.00634 3.12985 D4 0.00203 0.00011 0.00006 0.00230 0.00236 0.00439 D5 -1.11195 -0.00022 0.00081 -0.00473 -0.00392 -1.11587 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.00925 -0.00023 0.00037 -0.00425 -0.00388 1.00537 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.11195 0.00022 -0.00081 0.00473 0.00392 1.11587 D10 -1.02039 -0.00002 -0.00044 0.00047 0.00004 -1.02035 D11 1.02039 0.00002 0.00044 -0.00047 -0.00004 1.02035 D12 -1.00925 0.00023 -0.00037 0.00425 0.00388 -1.00537 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.11706 -0.00007 0.00008 -0.01438 -0.01431 0.10275 D15 -3.04386 -0.00001 0.00014 -0.01071 -0.01056 -3.05442 D16 2.17015 -0.00023 0.00085 -0.01827 -0.01742 2.15273 D17 -0.99078 -0.00017 0.00091 -0.01459 -0.01368 -1.00445 D18 -2.01205 -0.00011 0.00059 -0.01713 -0.01654 -2.02859 D19 1.11021 -0.00005 0.00065 -0.01345 -0.01280 1.09741 D20 2.01205 0.00011 -0.00059 0.01713 0.01654 2.02859 D21 -1.11021 0.00005 -0.00065 0.01345 0.01280 -1.09741 D22 -2.17015 0.00023 -0.00085 0.01827 0.01742 -2.15273 D23 0.99078 0.00017 -0.00091 0.01459 0.01368 1.00445 D24 -0.11706 0.00007 -0.00008 0.01438 0.01431 -0.10275 D25 3.04386 0.00001 -0.00014 0.01071 0.01056 3.05442 D26 -3.12351 -0.00019 -0.00012 -0.00622 -0.00634 -3.12985 D27 0.02151 -0.00011 -0.00015 -0.00381 -0.00395 0.01756 D28 -0.00203 -0.00011 -0.00006 -0.00230 -0.00236 -0.00439 D29 -3.14020 -0.00003 -0.00008 0.00012 0.00003 -3.14017 Item Value Threshold Converged? Maximum Force 0.002923 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.023914 0.001800 NO RMS Displacement 0.008105 0.001200 NO Predicted change in Energy=-5.789574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.995715 0.224799 0.143513 2 1 0 3.021844 1.312530 0.140644 3 1 0 3.923613 -0.277054 0.402639 4 6 0 0.556372 0.170605 -0.516965 5 1 0 0.663902 1.261205 -0.590703 6 1 0 0.225646 -0.186004 -1.503210 7 6 0 -0.556372 -0.170605 0.516965 8 1 0 -0.225646 0.186004 1.503210 9 1 0 -0.663902 -1.261205 0.590703 10 6 0 -1.882961 0.453109 0.161918 11 6 0 -2.995715 -0.224799 -0.143513 12 1 0 -1.900766 1.544626 0.148112 13 1 0 -3.923613 0.277054 -0.402639 14 1 0 -3.021844 -1.312530 -0.140644 15 6 0 1.882961 -0.453109 -0.161918 16 1 0 1.900766 -1.544626 -0.148112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088048 0.000000 3 H 1.086277 1.846241 0.000000 4 C 2.527759 2.795531 3.519145 0.000000 5 H 2.655290 2.469290 3.738808 1.098366 0.000000 6 H 3.248652 3.573036 4.161192 1.099650 1.766112 7 C 3.593485 3.891650 4.482708 1.556804 2.183135 8 H 3.496777 3.697544 4.317642 2.166310 2.516311 9 H 3.975046 4.517896 4.695659 2.183135 3.085666 10 C 4.884051 4.979575 5.857251 2.547752 2.775963 11 C 6.015128 6.217326 6.941046 3.593485 3.975046 12 H 5.071242 4.928084 6.107921 2.892713 2.683970 13 H 6.941046 7.043205 7.907874 4.482708 4.695659 14 H 6.217326 6.595166 7.043205 3.891650 4.517896 15 C 1.338308 2.122753 2.124613 1.508283 2.146820 16 H 2.101148 3.082780 2.449893 2.210309 3.098129 6 7 8 9 10 6 H 0.000000 7 C 2.166310 0.000000 8 H 3.062780 1.099650 0.000000 9 H 2.516311 1.098366 1.766112 0.000000 10 C 2.761764 1.508283 2.148745 2.146820 0.000000 11 C 3.496777 2.527759 3.248652 2.655290 1.338308 12 H 3.200558 2.210309 2.547189 3.098129 1.091749 13 H 4.317642 3.519145 4.161192 3.738808 2.124613 14 H 3.697544 2.795531 3.573036 2.469290 2.122753 15 C 2.148745 2.547752 2.761764 2.775963 3.886937 16 H 2.547189 2.892713 3.200558 2.683970 4.289949 11 12 13 14 15 11 C 0.000000 12 H 2.101148 0.000000 13 H 1.086277 2.449893 0.000000 14 H 1.088048 3.082780 1.846241 0.000000 15 C 4.884051 4.289949 5.857251 4.979575 0.000000 16 H 5.071242 4.907430 6.107921 4.928084 1.091749 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.995715 0.224799 0.143513 2 1 0 3.021844 1.312530 0.140644 3 1 0 3.923613 -0.277054 0.402639 4 6 0 0.556372 0.170605 -0.516965 5 1 0 0.663902 1.261205 -0.590703 6 1 0 0.225646 -0.186004 -1.503210 7 6 0 -0.556372 -0.170605 0.516965 8 1 0 -0.225646 0.186004 1.503210 9 1 0 -0.663902 -1.261205 0.590703 10 6 0 -1.882961 0.453109 0.161918 11 6 0 -2.995715 -0.224799 -0.143513 12 1 0 -1.900766 1.544626 0.148112 13 1 0 -3.923613 0.277054 -0.402639 14 1 0 -3.021844 -1.312530 -0.140644 15 6 0 1.882961 -0.453109 -0.161918 16 1 0 1.900766 -1.544626 -0.148112 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9193564 1.3340823 1.3154811 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0854919919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908306. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559670093 A.U. after 10 cycles Convg = 0.5508D-08 -V/T = 2.0061 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 0.000275567 -0.000077460 -0.000134860 2 1 -0.000093515 -0.000149742 0.000033125 3 1 -0.000182211 0.000023447 -0.000062832 4 6 0.000352917 -0.000578453 0.000900047 5 1 -0.000022832 -0.000013792 -0.000077909 6 1 -0.000009168 0.000191582 -0.000222636 7 6 -0.000352917 0.000578453 -0.000900047 8 1 0.000009168 -0.000191582 0.000222636 9 1 0.000022832 0.000013792 0.000077909 10 6 0.000346078 -0.000364280 0.000222867 11 6 -0.000275567 0.000077460 0.000134860 12 1 -0.000106643 -0.000115856 -0.000187241 13 1 0.000182211 -0.000023447 0.000062832 14 1 0.000093515 0.000149742 -0.000033125 15 6 -0.000346078 0.000364280 -0.000222867 16 1 0.000106643 0.000115856 0.000187241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900047 RMS 0.000280955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000367218 RMS 0.000135584 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= -7.12D-05 DEPred=-5.79D-05 R= 1.23D+00 SS= 1.41D+00 RLast= 5.48D-02 DXNew= 6.0643D-01 1.6433D-01 Trust test= 1.23D+00 RLast= 5.48D-02 DXMaxT set to 3.61D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00505 0.00650 0.01712 0.01715 Eigenvalues --- 0.03162 0.03197 0.03198 0.03221 0.04066 Eigenvalues --- 0.04084 0.05110 0.05416 0.09272 0.09278 Eigenvalues --- 0.12809 0.12909 0.15425 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21808 0.21950 Eigenvalues --- 0.22000 0.22683 0.27581 0.31135 0.31471 Eigenvalues --- 0.34882 0.35332 0.35425 0.35490 0.36367 Eigenvalues --- 0.36374 0.36649 0.36669 0.36808 0.36829 Eigenvalues --- 0.62890 0.69736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.38776211D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33237 -0.33237 Iteration 1 RMS(Cart)= 0.01046577 RMS(Int)= 0.00003925 Iteration 2 RMS(Cart)= 0.00005423 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 ClnCor: largest displacement from symmetrization is 2.20D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05611 -0.00015 -0.00004 -0.00036 -0.00041 2.05571 R2 2.05277 -0.00018 -0.00022 -0.00038 -0.00060 2.05216 R3 2.52904 -0.00014 -0.00123 0.00064 -0.00059 2.52845 R4 2.07561 -0.00001 0.00056 -0.00015 0.00040 2.07601 R5 2.07804 0.00014 0.00061 0.00041 0.00102 2.07905 R6 2.94193 -0.00025 -0.00165 -0.00031 -0.00196 2.93997 R7 2.85024 -0.00037 -0.00203 -0.00054 -0.00257 2.84767 R8 2.07804 0.00014 0.00061 0.00041 0.00102 2.07905 R9 2.07561 -0.00001 0.00056 -0.00015 0.00040 2.07601 R10 2.85024 -0.00037 -0.00203 -0.00054 -0.00257 2.84767 R11 2.52904 -0.00014 -0.00123 0.00064 -0.00059 2.52845 R12 2.06311 -0.00011 0.00014 -0.00029 -0.00015 2.06296 R13 2.05277 -0.00018 -0.00022 -0.00038 -0.00060 2.05216 R14 2.05611 -0.00015 -0.00004 -0.00036 -0.00041 2.05571 R15 2.06311 -0.00011 0.00014 -0.00029 -0.00015 2.06296 A1 2.02860 0.00010 0.00116 0.00024 0.00140 2.03000 A2 2.12440 -0.00006 -0.00065 -0.00018 -0.00083 2.12357 A3 2.13017 -0.00004 -0.00051 -0.00005 -0.00057 2.12961 A4 1.86631 -0.00006 -0.00119 -0.00222 -0.00341 1.86291 A5 1.90942 -0.00004 -0.00005 0.00019 0.00014 1.90955 A6 1.91803 -0.00013 0.00092 -0.00116 -0.00025 1.91778 A7 1.88557 -0.00007 0.00024 -0.00015 0.00009 1.88566 A8 1.91936 -0.00006 -0.00023 0.00032 0.00009 1.91944 A9 1.96242 0.00034 0.00022 0.00279 0.00300 1.96542 A10 1.88557 -0.00007 0.00024 -0.00015 0.00009 1.88566 A11 1.90942 -0.00004 -0.00005 0.00019 0.00014 1.90955 A12 1.96242 0.00034 0.00022 0.00279 0.00300 1.96542 A13 1.86631 -0.00006 -0.00119 -0.00222 -0.00341 1.86291 A14 1.91936 -0.00006 -0.00023 0.00032 0.00009 1.91944 A15 1.91803 -0.00013 0.00092 -0.00116 -0.00025 1.91778 A16 2.18408 0.00014 -0.00054 0.00120 0.00066 2.18474 A17 2.01613 0.00009 0.00193 -0.00008 0.00185 2.01798 A18 2.08287 -0.00023 -0.00137 -0.00112 -0.00250 2.08037 A19 2.13017 -0.00004 -0.00051 -0.00005 -0.00057 2.12961 A20 2.12440 -0.00006 -0.00065 -0.00018 -0.00083 2.12357 A21 2.02860 0.00010 0.00116 0.00024 0.00140 2.03000 A22 2.18408 0.00014 -0.00054 0.00120 0.00066 2.18474 A23 2.08287 -0.00023 -0.00137 -0.00112 -0.00250 2.08037 A24 2.01613 0.00009 0.00193 -0.00008 0.00185 2.01798 D1 -0.01756 0.00005 0.00131 0.00161 0.00292 -0.01464 D2 3.14017 0.00005 -0.00001 0.00192 0.00191 -3.14110 D3 3.12985 0.00001 0.00211 -0.00062 0.00149 3.13134 D4 0.00439 0.00000 0.00078 -0.00031 0.00048 0.00487 D5 -1.11587 -0.00013 -0.00130 -0.00262 -0.00392 -1.11979 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.00537 -0.00004 -0.00129 -0.00054 -0.00183 1.00354 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.11587 0.00013 0.00130 0.00262 0.00392 1.11979 D10 -1.02035 0.00009 0.00001 0.00208 0.00209 -1.01826 D11 1.02035 -0.00009 -0.00001 -0.00208 -0.00209 1.01826 D12 -1.00537 0.00004 0.00129 0.00054 0.00183 -1.00354 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.10275 0.00001 -0.00476 -0.01274 -0.01750 0.08526 D15 -3.05442 0.00001 -0.00351 -0.01305 -0.01655 -3.07098 D16 2.15273 -0.00018 -0.00579 -0.01595 -0.02174 2.13098 D17 -1.00445 -0.00017 -0.00455 -0.01626 -0.02080 -1.02525 D18 -2.02859 -0.00009 -0.00550 -0.01406 -0.01956 -2.04816 D19 1.09741 -0.00008 -0.00425 -0.01437 -0.01862 1.07879 D20 2.02859 0.00009 0.00550 0.01406 0.01956 2.04816 D21 -1.09741 0.00008 0.00425 0.01437 0.01862 -1.07879 D22 -2.15273 0.00018 0.00579 0.01595 0.02174 -2.13098 D23 1.00445 0.00017 0.00455 0.01626 0.02080 1.02525 D24 -0.10275 -0.00001 0.00476 0.01274 0.01750 -0.08526 D25 3.05442 -0.00001 0.00351 0.01305 0.01655 3.07098 D26 -3.12985 -0.00001 -0.00211 0.00062 -0.00149 -3.13134 D27 0.01756 -0.00005 -0.00131 -0.00161 -0.00292 0.01464 D28 -0.00439 0.00000 -0.00078 0.00031 -0.00048 -0.00487 D29 -3.14017 -0.00005 0.00001 -0.00192 -0.00191 3.14110 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.029222 0.001800 NO RMS Displacement 0.010461 0.001200 NO Predicted change in Energy=-1.525890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.000524 0.225237 0.139294 2 1 0 3.029544 1.312633 0.128973 3 1 0 3.927096 -0.278560 0.398058 4 6 0 0.559627 0.174002 -0.511510 5 1 0 0.667028 1.265297 -0.577967 6 1 0 0.234516 -0.173351 -1.503509 7 6 0 -0.559627 -0.174002 0.511510 8 1 0 -0.234516 0.173351 1.503509 9 1 0 -0.667028 -1.265297 0.577967 10 6 0 -1.884124 0.450572 0.155944 11 6 0 -3.000524 -0.225237 -0.139294 12 1 0 -1.900349 1.541872 0.132648 13 1 0 -3.927096 0.278560 -0.398058 14 1 0 -3.029544 -1.312633 -0.128973 15 6 0 1.884124 -0.450572 -0.155944 16 1 0 1.900349 -1.541872 -0.132648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087833 0.000000 3 H 1.085958 1.846592 0.000000 4 C 2.526688 2.794135 3.517383 0.000000 5 H 2.653563 2.466473 3.736866 1.098579 0.000000 6 H 3.241678 3.561647 4.154778 1.100188 1.764484 7 C 3.601751 3.903661 4.489375 1.555765 2.182481 8 H 3.511305 3.720404 4.329580 2.165864 2.517473 9 H 3.983097 4.529014 4.702339 2.182481 3.085416 10 C 4.889871 4.988788 5.861786 2.548313 2.776828 11 C 6.024377 6.228863 6.948634 3.601751 3.983097 12 H 5.074655 4.935221 6.110935 2.887470 2.678225 13 H 6.948634 7.052795 7.914071 4.489375 4.702339 14 H 6.228863 6.608412 7.052795 3.903661 4.529014 15 C 1.337996 2.121805 2.123734 1.506922 2.145607 16 H 2.099288 3.080865 2.446490 2.210270 3.098320 6 7 8 9 10 6 H 0.000000 7 C 2.165864 0.000000 8 H 3.063063 1.100188 0.000000 9 H 2.517473 1.098579 1.764484 0.000000 10 C 2.762553 1.506922 2.148020 2.145607 0.000000 11 C 3.511305 2.526688 3.241678 2.653563 1.337996 12 H 3.190086 2.210270 2.554820 3.098320 1.091669 13 H 4.329580 3.517383 4.154778 3.736866 2.123734 14 H 3.720404 2.794135 3.561647 2.466473 2.121805 15 C 2.148020 2.548313 2.762553 2.776828 3.887032 16 H 2.554820 2.887470 3.190086 2.678225 4.286647 11 12 13 14 15 11 C 0.000000 12 H 2.099288 0.000000 13 H 1.085958 2.446490 0.000000 14 H 1.087833 3.080865 1.846592 0.000000 15 C 4.889871 4.286647 5.861786 4.988788 0.000000 16 H 5.074655 4.901546 6.110935 4.935221 1.091669 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.000524 0.225237 0.139294 2 1 0 3.029544 1.312633 0.128973 3 1 0 3.927096 -0.278560 0.398058 4 6 0 0.559627 0.174002 -0.511510 5 1 0 0.667028 1.265297 -0.577967 6 1 0 0.234516 -0.173351 -1.503509 7 6 0 -0.559627 -0.174002 0.511510 8 1 0 -0.234516 0.173351 1.503509 9 1 0 -0.667028 -1.265297 0.577967 10 6 0 -1.884124 0.450572 0.155944 11 6 0 -3.000524 -0.225237 -0.139294 12 1 0 -1.900349 1.541872 0.132648 13 1 0 -3.927096 0.278560 -0.398058 14 1 0 -3.029544 -1.312633 -0.128973 15 6 0 1.884124 -0.450572 -0.155944 16 1 0 1.900349 -1.541872 -0.132648 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0634721 1.3313218 1.3119881 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0828731128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908306. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559689409 A.U. after 10 cycles Convg = 0.4870D-08 -V/T = 2.0060 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 0.000225707 0.000193340 -0.000019653 2 1 0.000061151 -0.000005313 0.000029803 3 1 0.000031162 0.000024247 -0.000029009 4 6 -0.000327383 0.000079747 -0.000082105 5 1 0.000030400 -0.000047139 0.000059847 6 1 0.000050117 0.000030002 0.000008261 7 6 0.000327383 -0.000079747 0.000082105 8 1 -0.000050117 -0.000030002 -0.000008261 9 1 -0.000030400 0.000047139 -0.000059847 10 6 -0.000005009 0.000217155 -0.000066980 11 6 -0.000225707 -0.000193340 0.000019653 12 1 0.000117784 -0.000008231 -0.000026766 13 1 -0.000031162 -0.000024247 0.000029009 14 1 -0.000061151 0.000005313 -0.000029803 15 6 0.000005009 -0.000217155 0.000066980 16 1 -0.000117784 0.000008231 0.000026766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327383 RMS 0.000110412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000369380 RMS 0.000084695 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= -1.93D-05 DEPred=-1.53D-05 R= 1.27D+00 SS= 1.41D+00 RLast= 6.78D-02 DXNew= 6.0643D-01 2.0335D-01 Trust test= 1.27D+00 RLast= 6.78D-02 DXMaxT set to 3.61D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00298 0.00650 0.01709 0.01711 Eigenvalues --- 0.03146 0.03197 0.03197 0.03230 0.04041 Eigenvalues --- 0.04062 0.05407 0.05441 0.09276 0.09311 Eigenvalues --- 0.12831 0.12929 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.17069 0.21946 0.22000 Eigenvalues --- 0.22024 0.22479 0.27442 0.31471 0.33454 Eigenvalues --- 0.35253 0.35332 0.35425 0.35895 0.36367 Eigenvalues --- 0.36504 0.36649 0.36775 0.36808 0.37765 Eigenvalues --- 0.62890 0.71784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.07963750D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46856 -0.55229 0.08373 Iteration 1 RMS(Cart)= 0.00846897 RMS(Int)= 0.00002387 Iteration 2 RMS(Cart)= 0.00003501 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 2.54D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05571 0.00000 -0.00018 0.00013 -0.00005 2.05566 R2 2.05216 0.00001 -0.00023 0.00013 -0.00009 2.05207 R3 2.52845 0.00037 0.00003 0.00034 0.00038 2.52882 R4 2.07601 -0.00005 0.00005 0.00008 0.00013 2.07615 R5 2.07905 -0.00003 0.00032 0.00000 0.00033 2.07938 R6 2.93997 -0.00007 -0.00050 -0.00077 -0.00127 2.93870 R7 2.84767 0.00020 -0.00069 0.00042 -0.00027 2.84740 R8 2.07905 -0.00003 0.00032 0.00000 0.00033 2.07938 R9 2.07601 -0.00005 0.00005 0.00008 0.00013 2.07615 R10 2.84767 0.00020 -0.00069 0.00042 -0.00027 2.84740 R11 2.52845 0.00037 0.00003 0.00034 0.00038 2.52882 R12 2.06296 -0.00001 -0.00010 0.00016 0.00005 2.06301 R13 2.05216 0.00001 -0.00023 0.00013 -0.00009 2.05207 R14 2.05571 0.00000 -0.00018 0.00013 -0.00005 2.05566 R15 2.06296 -0.00001 -0.00010 0.00016 0.00005 2.06301 A1 2.03000 -0.00007 0.00036 -0.00031 0.00005 2.03005 A2 2.12357 0.00007 -0.00022 0.00047 0.00024 2.12381 A3 2.12961 0.00000 -0.00014 -0.00016 -0.00030 2.12931 A4 1.86291 0.00001 -0.00130 0.00055 -0.00074 1.86216 A5 1.90955 0.00002 0.00008 0.00027 0.00034 1.90990 A6 1.91778 -0.00004 -0.00035 0.00010 -0.00025 1.91754 A7 1.88566 0.00000 -0.00002 0.00028 0.00026 1.88593 A8 1.91944 -0.00002 0.00010 -0.00045 -0.00035 1.91909 A9 1.96542 0.00002 0.00135 -0.00068 0.00067 1.96609 A10 1.88566 0.00000 -0.00002 0.00028 0.00026 1.88593 A11 1.90955 0.00002 0.00008 0.00027 0.00034 1.90990 A12 1.96542 0.00002 0.00135 -0.00068 0.00067 1.96609 A13 1.86291 0.00001 -0.00130 0.00055 -0.00074 1.86216 A14 1.91944 -0.00002 0.00010 -0.00045 -0.00035 1.91909 A15 1.91778 -0.00004 -0.00035 0.00010 -0.00025 1.91754 A16 2.18474 0.00007 0.00044 -0.00005 0.00039 2.18513 A17 2.01798 -0.00014 0.00038 -0.00055 -0.00017 2.01781 A18 2.08037 0.00007 -0.00082 0.00063 -0.00019 2.08018 A19 2.12961 0.00000 -0.00014 -0.00016 -0.00030 2.12931 A20 2.12357 0.00007 -0.00022 0.00047 0.00024 2.12381 A21 2.03000 -0.00007 0.00036 -0.00031 0.00005 2.03005 A22 2.18474 0.00007 0.00044 -0.00005 0.00039 2.18513 A23 2.08037 0.00007 -0.00082 0.00063 -0.00019 2.08018 A24 2.01798 -0.00014 0.00038 -0.00055 -0.00017 2.01781 D1 -0.01464 0.00002 0.00104 0.00147 0.00251 -0.01213 D2 -3.14110 0.00000 0.00090 -0.00110 -0.00020 -3.14130 D3 3.13134 0.00004 0.00017 0.00309 0.00326 3.13459 D4 0.00487 0.00001 0.00003 0.00052 0.00055 0.00542 D5 -1.11979 0.00003 -0.00151 0.00095 -0.00056 -1.12035 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.00354 0.00002 -0.00053 0.00015 -0.00039 1.00316 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.11979 -0.00003 0.00151 -0.00095 0.00056 1.12035 D10 -1.01826 -0.00001 0.00098 -0.00081 0.00017 -1.01809 D11 1.01826 0.00001 -0.00098 0.00081 -0.00017 1.01809 D12 -1.00354 -0.00002 0.00053 -0.00015 0.00039 -1.00316 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.08526 -0.00005 -0.00700 -0.00865 -0.01564 0.06961 D15 -3.07098 -0.00002 -0.00687 -0.00615 -0.01302 -3.08400 D16 2.13098 -0.00007 -0.00873 -0.00818 -0.01691 2.11407 D17 -1.02525 -0.00004 -0.00860 -0.00568 -0.01428 -1.03954 D18 -2.04816 -0.00006 -0.00778 -0.00859 -0.01637 -2.06453 D19 1.07879 -0.00004 -0.00765 -0.00609 -0.01375 1.06505 D20 2.04816 0.00006 0.00778 0.00859 0.01637 2.06453 D21 -1.07879 0.00004 0.00765 0.00609 0.01375 -1.06505 D22 -2.13098 0.00007 0.00873 0.00818 0.01691 -2.11407 D23 1.02525 0.00004 0.00860 0.00568 0.01428 1.03954 D24 -0.08526 0.00005 0.00700 0.00865 0.01564 -0.06961 D25 3.07098 0.00002 0.00687 0.00615 0.01302 3.08400 D26 -3.13134 -0.00004 -0.00017 -0.00309 -0.00326 -3.13459 D27 0.01464 -0.00002 -0.00104 -0.00147 -0.00251 0.01213 D28 -0.00487 -0.00001 -0.00003 -0.00052 -0.00055 -0.00542 D29 3.14110 0.00000 -0.00090 0.00110 0.00020 3.14130 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.022510 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-4.269031D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.004758 0.225844 0.136563 2 1 0 3.037187 1.313038 0.119693 3 1 0 3.930829 -0.279416 0.394055 4 6 0 0.561728 0.177228 -0.507572 5 1 0 0.669014 1.268984 -0.567470 6 1 0 0.241580 -0.164037 -1.503482 7 6 0 -0.561728 -0.177228 0.507572 8 1 0 -0.241580 0.164037 1.503482 9 1 0 -0.669014 -1.268984 0.567470 10 6 0 -1.885074 0.448503 0.150368 11 6 0 -3.004758 -0.225844 -0.136563 12 1 0 -1.898429 1.539716 0.120737 13 1 0 -3.930829 0.279416 -0.394055 14 1 0 -3.037187 -1.313038 -0.119693 15 6 0 1.885074 -0.448503 -0.150368 16 1 0 1.898429 -1.539716 -0.120737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087809 0.000000 3 H 1.085908 1.846559 0.000000 4 C 2.526988 2.794893 3.517427 0.000000 5 H 2.653207 2.466249 3.736511 1.098649 0.000000 6 H 3.236805 3.554135 4.150243 1.100361 1.764190 7 C 3.608315 3.914529 4.495152 1.555092 2.182194 8 H 3.522925 3.739705 4.340100 2.165598 2.517724 9 H 3.989585 4.539083 4.708276 2.182194 3.085400 10 C 4.894918 4.997701 5.866342 2.548198 2.777021 11 C 6.032653 6.240107 6.956061 3.608315 3.989585 12 H 5.076195 4.940819 6.112626 2.881583 2.671832 13 H 6.956061 7.062971 7.920799 4.495152 4.708276 14 H 6.240107 6.622055 7.062971 3.914529 4.539083 15 C 1.338195 2.122104 2.123700 1.506777 2.145353 16 H 2.099373 3.081036 2.446224 2.210047 3.098359 6 7 8 9 10 6 H 0.000000 7 C 2.165598 0.000000 8 H 3.063154 1.100361 0.000000 9 H 2.517724 1.098649 1.764190 0.000000 10 C 2.762803 1.506777 2.147769 2.145353 0.000000 11 C 3.522925 2.526988 3.236805 2.653207 1.338195 12 H 3.181273 2.210047 2.559224 3.098359 1.091697 13 H 4.340100 3.517427 4.150243 3.736511 2.123700 14 H 3.739705 2.794893 3.554135 2.466249 2.122104 15 C 2.147769 2.548198 2.762803 2.777021 3.887039 16 H 2.559224 2.881583 3.181273 2.671832 4.282687 11 12 13 14 15 11 C 0.000000 12 H 2.099373 0.000000 13 H 1.085908 2.446224 0.000000 14 H 1.087809 3.081036 1.846559 0.000000 15 C 4.894918 4.282687 5.866342 4.997701 0.000000 16 H 5.076195 4.894624 6.112626 4.940819 1.091697 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.004758 0.225844 0.136563 2 1 0 3.037187 1.313038 0.119693 3 1 0 3.930829 -0.279416 0.394055 4 6 0 0.561728 0.177228 -0.507572 5 1 0 0.669014 1.268984 -0.567470 6 1 0 0.241580 -0.164037 -1.503482 7 6 0 -0.561728 -0.177228 0.507572 8 1 0 -0.241580 0.164037 1.503482 9 1 0 -0.669014 -1.268984 0.567470 10 6 0 -1.885074 0.448503 0.150368 11 6 0 -3.004758 -0.225844 -0.136563 12 1 0 -1.898429 1.539716 0.120737 13 1 0 -3.930829 0.279416 -0.394055 14 1 0 -3.037187 -1.313038 -0.119693 15 6 0 1.885074 -0.448503 -0.150368 16 1 0 1.898429 -1.539716 -0.120737 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1687307 1.3288924 1.3089124 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0395405775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4908306. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559695219 A.U. after 9 cycles Convg = 0.2767D-08 -V/T = 2.0060 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 -0.000010678 0.000062981 -0.000071332 2 1 0.000043930 0.000002455 0.000029201 3 1 0.000050854 0.000017332 0.000028020 4 6 -0.000313029 0.000203399 -0.000237385 5 1 0.000028512 -0.000066386 0.000063032 6 1 0.000061787 -0.000012594 0.000061441 7 6 0.000313029 -0.000203399 0.000237385 8 1 -0.000061787 0.000012594 -0.000061441 9 1 -0.000028512 0.000066386 -0.000063032 10 6 -0.000283723 0.000157366 -0.000039618 11 6 0.000010678 -0.000062981 0.000071332 12 1 0.000107152 -0.000013181 -0.000006890 13 1 -0.000050854 -0.000017332 -0.000028020 14 1 -0.000043930 -0.000002455 -0.000029201 15 6 0.000283723 -0.000157366 0.000039618 16 1 -0.000107152 0.000013181 0.000006890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313029 RMS 0.000120211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000266741 RMS 0.000063219 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= -5.81D-06 DEPred=-4.27D-06 R= 1.36D+00 SS= 1.41D+00 RLast= 5.26D-02 DXNew= 6.0643D-01 1.5771D-01 Trust test= 1.36D+00 RLast= 5.26D-02 DXMaxT set to 3.61D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00210 0.00230 0.00650 0.01709 0.01757 Eigenvalues --- 0.03148 0.03197 0.03197 0.03305 0.04035 Eigenvalues --- 0.04056 0.05404 0.05627 0.09247 0.09319 Eigenvalues --- 0.12836 0.12964 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16838 0.21945 0.22000 Eigenvalues --- 0.22026 0.22813 0.27687 0.31471 0.33800 Eigenvalues --- 0.35332 0.35362 0.35425 0.36147 0.36367 Eigenvalues --- 0.36570 0.36649 0.36808 0.37032 0.37788 Eigenvalues --- 0.62890 0.68386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.38911892D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44087 -0.43884 -0.08522 0.08319 Iteration 1 RMS(Cart)= 0.00402582 RMS(Int)= 0.00000557 Iteration 2 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 ClnCor: largest displacement from symmetrization is 3.86D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05566 0.00000 -0.00001 0.00000 -0.00001 2.05565 R2 2.05207 0.00004 0.00001 0.00009 0.00011 2.05218 R3 2.52882 0.00011 0.00047 -0.00037 0.00011 2.52893 R4 2.07615 -0.00007 -0.00008 -0.00007 -0.00015 2.07600 R5 2.07938 -0.00007 -0.00001 -0.00010 -0.00011 2.07927 R6 2.93870 0.00008 -0.00015 0.00006 -0.00010 2.93860 R7 2.84740 0.00027 0.00038 0.00041 0.00079 2.84819 R8 2.07938 -0.00007 -0.00001 -0.00010 -0.00011 2.07927 R9 2.07615 -0.00007 -0.00008 -0.00007 -0.00015 2.07600 R10 2.84740 0.00027 0.00038 0.00041 0.00079 2.84819 R11 2.52882 0.00011 0.00047 -0.00037 0.00011 2.52893 R12 2.06301 -0.00001 -0.00001 -0.00001 -0.00002 2.06299 R13 2.05207 0.00004 0.00001 0.00009 0.00011 2.05218 R14 2.05566 0.00000 -0.00001 0.00000 -0.00001 2.05565 R15 2.06301 -0.00001 -0.00001 -0.00001 -0.00002 2.06299 A1 2.03005 -0.00006 -0.00026 -0.00008 -0.00034 2.02971 A2 2.12381 0.00004 0.00027 0.00002 0.00029 2.12410 A3 2.12931 0.00002 0.00000 0.00006 0.00006 2.12937 A4 1.86216 0.00003 -0.00004 0.00042 0.00038 1.86254 A5 1.90990 0.00001 0.00016 0.00005 0.00022 1.91011 A6 1.91754 -0.00002 -0.00034 0.00004 -0.00030 1.91723 A7 1.88593 0.00002 0.00006 0.00029 0.00034 1.88627 A8 1.91909 -0.00003 -0.00010 -0.00053 -0.00062 1.91847 A9 1.96609 0.00000 0.00025 -0.00023 0.00002 1.96611 A10 1.88593 0.00002 0.00006 0.00029 0.00034 1.88627 A11 1.90990 0.00001 0.00016 0.00005 0.00022 1.91011 A12 1.96609 0.00000 0.00025 -0.00023 0.00002 1.96611 A13 1.86216 0.00003 -0.00004 0.00042 0.00038 1.86254 A14 1.91909 -0.00003 -0.00010 -0.00053 -0.00062 1.91847 A15 1.91754 -0.00002 -0.00034 0.00004 -0.00030 1.91723 A16 2.18513 0.00003 0.00031 -0.00014 0.00016 2.18530 A17 2.01781 -0.00012 -0.00056 -0.00015 -0.00071 2.01710 A18 2.08018 0.00009 0.00025 0.00029 0.00054 2.08073 A19 2.12931 0.00002 0.00000 0.00006 0.00006 2.12937 A20 2.12381 0.00004 0.00027 0.00002 0.00029 2.12410 A21 2.03005 -0.00006 -0.00026 -0.00008 -0.00034 2.02971 A22 2.18513 0.00003 0.00031 -0.00014 0.00016 2.18530 A23 2.08018 0.00009 0.00025 0.00029 0.00054 2.08073 A24 2.01781 -0.00012 -0.00056 -0.00015 -0.00071 2.01710 D1 -0.01213 0.00001 0.00078 0.00010 0.00089 -0.01124 D2 -3.14130 0.00002 -0.00008 0.00115 0.00107 -3.14024 D3 3.13459 -0.00002 0.00091 -0.00113 -0.00022 3.13437 D4 0.00542 -0.00001 0.00005 -0.00009 -0.00004 0.00537 D5 -1.12035 0.00005 0.00007 0.00068 0.00075 -1.11960 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.00316 0.00002 0.00015 0.00007 0.00022 1.00337 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.12035 -0.00005 -0.00007 -0.00068 -0.00075 1.11960 D10 -1.01809 -0.00003 0.00008 -0.00061 -0.00053 -1.01862 D11 1.01809 0.00003 -0.00008 0.00061 0.00053 1.01862 D12 -1.00316 -0.00002 -0.00015 -0.00007 -0.00022 -1.00337 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.06961 -0.00001 -0.00574 -0.00152 -0.00726 0.06235 D15 -3.08400 -0.00002 -0.00490 -0.00253 -0.00742 -3.09142 D16 2.11407 -0.00001 -0.00605 -0.00130 -0.00735 2.10672 D17 -1.03954 -0.00002 -0.00520 -0.00231 -0.00751 -1.04705 D18 -2.06453 -0.00001 -0.00588 -0.00146 -0.00733 -2.07186 D19 1.06505 -0.00002 -0.00503 -0.00246 -0.00750 1.05755 D20 2.06453 0.00001 0.00588 0.00146 0.00733 2.07186 D21 -1.06505 0.00002 0.00503 0.00246 0.00750 -1.05755 D22 -2.11407 0.00001 0.00605 0.00130 0.00735 -2.10672 D23 1.03954 0.00002 0.00520 0.00231 0.00751 1.04705 D24 -0.06961 0.00001 0.00574 0.00152 0.00726 -0.06235 D25 3.08400 0.00002 0.00490 0.00253 0.00742 3.09142 D26 -3.13459 0.00002 -0.00091 0.00113 0.00022 -3.13437 D27 0.01213 -0.00001 -0.00078 -0.00010 -0.00089 0.01124 D28 -0.00542 0.00001 -0.00005 0.00009 0.00004 -0.00537 D29 3.14130 -0.00002 0.00008 -0.00115 -0.00107 3.14024 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.010620 0.001800 NO RMS Displacement 0.004025 0.001200 NO Predicted change in Energy=-1.120662D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.006991 0.226121 0.134851 2 1 0 3.041134 1.313213 0.115198 3 1 0 3.932659 -0.279651 0.393019 4 6 0 0.562524 0.178988 -0.506031 5 1 0 0.669820 1.270852 -0.562383 6 1 0 0.244818 -0.159686 -1.503543 7 6 0 -0.562524 -0.178988 0.506031 8 1 0 -0.244818 0.159686 1.503543 9 1 0 -0.669820 -1.270852 0.562383 10 6 0 -1.885862 0.447506 0.148370 11 6 0 -3.006991 -0.226121 -0.134851 12 1 0 -1.896990 1.538629 0.115117 13 1 0 -3.932659 0.279651 -0.393019 14 1 0 -3.041134 -1.313213 -0.115198 15 6 0 1.885862 -0.447506 -0.148370 16 1 0 1.896990 -1.538629 -0.115117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087805 0.000000 3 H 1.085964 1.846406 0.000000 4 C 2.527522 2.795692 3.518018 0.000000 5 H 2.653293 2.466584 3.736706 1.098570 0.000000 6 H 3.234622 3.550934 4.148677 1.100303 1.764327 7 C 3.611554 3.919919 4.497731 1.555041 2.182251 8 H 3.528737 3.749080 4.344835 2.165771 2.517797 9 H 3.992825 4.544067 4.711049 2.182251 3.085449 10 C 4.897877 5.002583 5.868885 2.548517 2.777514 11 C 6.036989 6.245949 6.959903 3.611554 3.992825 12 H 5.076623 4.943266 6.112953 2.878135 2.668188 13 H 6.959903 7.068262 7.924261 4.497731 4.711049 14 H 6.245949 6.629115 7.068262 3.919919 4.544067 15 C 1.338251 2.122322 2.123831 1.507196 2.145441 16 H 2.099745 3.081414 2.446871 2.209937 3.098254 6 7 8 9 10 6 H 0.000000 7 C 2.165771 0.000000 8 H 3.063381 1.100303 0.000000 9 H 2.517797 1.098570 1.764327 0.000000 10 C 2.763566 1.507196 2.147641 2.145441 0.000000 11 C 3.528737 2.527522 3.234622 2.653293 1.338251 12 H 3.176740 2.209937 2.561032 3.098254 1.091687 13 H 4.344835 3.518018 4.148677 3.736706 2.123831 14 H 3.749080 2.795692 3.550934 2.466584 2.122322 15 C 2.147641 2.548517 2.763566 2.777514 3.887802 16 H 2.561032 2.878135 3.176740 2.668188 4.280670 11 12 13 14 15 11 C 0.000000 12 H 2.099745 0.000000 13 H 1.085964 2.446871 0.000000 14 H 1.087805 3.081414 1.846406 0.000000 15 C 4.897877 4.280670 5.868885 5.002583 0.000000 16 H 5.076623 4.890482 6.112953 4.943266 1.091687 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.006991 0.226121 0.134851 2 1 0 3.041134 1.313213 0.115198 3 1 0 3.932659 -0.279651 0.393019 4 6 0 0.562524 0.178988 -0.506031 5 1 0 0.669820 1.270852 -0.562383 6 1 0 0.244818 -0.159686 -1.503543 7 6 0 -0.562524 -0.178988 0.506031 8 1 0 -0.244818 0.159686 1.503543 9 1 0 -0.669820 -1.270852 0.562383 10 6 0 -1.885862 0.447506 0.148370 11 6 0 -3.006991 -0.226121 -0.134851 12 1 0 -1.896990 1.538629 0.115117 13 1 0 -3.932659 0.279651 -0.393019 14 1 0 -3.041134 -1.313213 -0.115198 15 6 0 1.885862 -0.447506 -0.148370 16 1 0 1.896990 -1.538629 -0.115117 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2118711 1.3275047 1.3072422 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9998628821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4908306. SCF Done: E(RB3LYP) = -234.559696619 A.U. after 8 cycles Convg = 0.3805D-08 -V/T = 2.0061 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 -0.000048726 -0.000009057 0.000000722 2 1 0.000013886 0.000001885 -0.000004873 3 1 0.000018982 0.000009661 -0.000010299 4 6 -0.000103053 0.000070105 -0.000098017 5 1 0.000008737 -0.000023030 0.000021274 6 1 0.000002930 -0.000002551 0.000021132 7 6 0.000103053 -0.000070105 0.000098017 8 1 -0.000002930 0.000002551 -0.000021132 9 1 -0.000008737 0.000023030 -0.000021274 10 6 -0.000108024 0.000028037 -0.000063260 11 6 0.000048726 0.000009057 -0.000000722 12 1 0.000027717 -0.000005931 0.000023706 13 1 -0.000018982 -0.000009661 0.000010299 14 1 -0.000013886 -0.000001885 0.000004873 15 6 0.000108024 -0.000028037 0.000063260 16 1 -0.000027717 0.000005931 -0.000023706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108024 RMS 0.000044592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000075174 RMS 0.000018485 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= -1.40D-06 DEPred=-1.12D-06 R= 1.25D+00 SS= 1.41D+00 RLast= 2.58D-02 DXNew= 6.0643D-01 7.7505D-02 Trust test= 1.25D+00 RLast= 2.58D-02 DXMaxT set to 3.61D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00230 0.00650 0.01710 0.01788 Eigenvalues --- 0.03154 0.03197 0.03197 0.03386 0.04035 Eigenvalues --- 0.04063 0.05206 0.05403 0.09261 0.09320 Eigenvalues --- 0.12836 0.13007 0.14906 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16035 0.21943 0.21946 Eigenvalues --- 0.22000 0.22947 0.27740 0.29740 0.31471 Eigenvalues --- 0.35051 0.35332 0.35425 0.35500 0.36367 Eigenvalues --- 0.36452 0.36649 0.36725 0.36808 0.37842 Eigenvalues --- 0.62890 0.69362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.69926129D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07120 0.02638 -0.19913 0.10979 -0.00825 Iteration 1 RMS(Cart)= 0.00022261 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 2.55D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05565 0.00000 0.00004 -0.00003 0.00000 2.05566 R2 2.05218 0.00001 0.00005 -0.00001 0.00004 2.05221 R3 2.52893 -0.00001 0.00007 -0.00012 -0.00004 2.52888 R4 2.07600 -0.00002 -0.00002 -0.00007 -0.00009 2.07590 R5 2.07927 -0.00002 -0.00006 -0.00002 -0.00008 2.07919 R6 2.93860 0.00000 0.00003 -0.00001 0.00002 2.93862 R7 2.84819 0.00008 0.00024 0.00009 0.00033 2.84852 R8 2.07927 -0.00002 -0.00006 -0.00002 -0.00008 2.07919 R9 2.07600 -0.00002 -0.00002 -0.00007 -0.00009 2.07590 R10 2.84819 0.00008 0.00024 0.00009 0.00033 2.84852 R11 2.52893 -0.00001 0.00007 -0.00012 -0.00004 2.52888 R12 2.06299 -0.00001 0.00002 -0.00005 -0.00002 2.06296 R13 2.05218 0.00001 0.00005 -0.00001 0.00004 2.05221 R14 2.05565 0.00000 0.00004 -0.00003 0.00000 2.05566 R15 2.06299 -0.00001 0.00002 -0.00005 -0.00002 2.06296 A1 2.02971 -0.00002 -0.00013 -0.00003 -0.00016 2.02954 A2 2.12410 0.00001 0.00011 -0.00006 0.00005 2.12416 A3 2.12937 0.00001 0.00002 0.00009 0.00011 2.12948 A4 1.86254 0.00001 0.00027 0.00000 0.00027 1.86281 A5 1.91011 0.00001 0.00003 -0.00001 0.00002 1.91014 A6 1.91723 0.00000 0.00000 -0.00011 -0.00011 1.91712 A7 1.88627 0.00000 0.00005 0.00001 0.00006 1.88633 A8 1.91847 0.00001 -0.00009 0.00009 0.00000 1.91847 A9 1.96611 -0.00003 -0.00023 0.00002 -0.00021 1.96590 A10 1.88627 0.00000 0.00005 0.00001 0.00006 1.88633 A11 1.91011 0.00001 0.00003 -0.00001 0.00002 1.91014 A12 1.96611 -0.00003 -0.00023 0.00002 -0.00021 1.96590 A13 1.86254 0.00001 0.00027 0.00000 0.00027 1.86281 A14 1.91847 0.00001 -0.00009 0.00009 0.00000 1.91847 A15 1.91723 0.00000 0.00000 -0.00011 -0.00011 1.91712 A16 2.18530 0.00000 -0.00003 0.00002 -0.00001 2.18529 A17 2.01710 -0.00003 -0.00021 -0.00006 -0.00026 2.01683 A18 2.08073 0.00003 0.00024 0.00004 0.00028 2.08101 A19 2.12937 0.00001 0.00002 0.00009 0.00011 2.12948 A20 2.12410 0.00001 0.00011 -0.00006 0.00005 2.12416 A21 2.02971 -0.00002 -0.00013 -0.00003 -0.00016 2.02954 A22 2.18530 0.00000 -0.00003 0.00002 -0.00001 2.18529 A23 2.08073 0.00003 0.00024 0.00004 0.00028 2.08101 A24 2.01710 -0.00003 -0.00021 -0.00006 -0.00026 2.01683 D1 -0.01124 0.00000 0.00004 -0.00005 -0.00001 -0.01125 D2 -3.14024 -0.00001 -0.00014 -0.00024 -0.00038 -3.14062 D3 3.13437 0.00001 0.00020 0.00017 0.00037 3.13474 D4 0.00537 0.00000 0.00002 -0.00002 0.00000 0.00537 D5 -1.11960 0.00002 0.00036 0.00000 0.00037 -1.11923 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.00337 0.00001 0.00013 0.00014 0.00027 1.00364 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.11960 -0.00002 -0.00036 0.00000 -0.00037 1.11923 D10 -1.01862 0.00000 -0.00023 0.00014 -0.00010 -1.01872 D11 1.01862 0.00000 0.00023 -0.00014 0.00010 1.01872 D12 -1.00337 -0.00001 -0.00013 -0.00014 -0.00027 -1.00364 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.06235 -0.00001 -0.00039 -0.00018 -0.00056 0.06179 D15 -3.09142 0.00000 -0.00021 0.00000 -0.00020 -3.09163 D16 2.10672 0.00000 -0.00011 -0.00019 -0.00030 2.10642 D17 -1.04705 0.00001 0.00007 -0.00001 0.00006 -1.04699 D18 -2.07186 0.00000 -0.00027 -0.00010 -0.00037 -2.07223 D19 1.05755 0.00000 -0.00009 0.00008 -0.00001 1.05754 D20 2.07186 0.00000 0.00027 0.00010 0.00037 2.07223 D21 -1.05755 0.00000 0.00009 -0.00008 0.00001 -1.05754 D22 -2.10672 0.00000 0.00011 0.00019 0.00030 -2.10642 D23 1.04705 -0.00001 -0.00007 0.00001 -0.00006 1.04699 D24 -0.06235 0.00001 0.00039 0.00018 0.00056 -0.06179 D25 3.09142 0.00000 0.00021 0.00000 0.00020 3.09163 D26 -3.13437 -0.00001 -0.00020 -0.00017 -0.00037 -3.13474 D27 0.01124 0.00000 -0.00004 0.00005 0.00001 0.01125 D28 -0.00537 0.00000 -0.00002 0.00002 0.00000 -0.00537 D29 3.14024 0.00001 0.00014 0.00024 0.00038 3.14062 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000563 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-8.324649D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.086 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3383 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0986 -DE/DX = 0.0 ! ! R5 R(4,6) 1.1003 -DE/DX = 0.0 ! ! R6 R(4,7) 1.555 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5072 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.1003 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0986 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5072 -DE/DX = 0.0001 ! ! R11 R(10,11) 1.3383 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(11,13) 1.086 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2936 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.7022 -DE/DX = 0.0 ! ! A3 A(3,1,15) 122.0039 -DE/DX = 0.0 ! ! A4 A(5,4,6) 106.7155 -DE/DX = 0.0 ! ! A5 A(5,4,7) 109.4415 -DE/DX = 0.0 ! ! A6 A(5,4,15) 109.8494 -DE/DX = 0.0 ! ! A7 A(6,4,7) 108.0753 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.9203 -DE/DX = 0.0 ! ! A9 A(7,4,15) 112.6498 -DE/DX = 0.0 ! ! A10 A(4,7,8) 108.0753 -DE/DX = 0.0 ! ! A11 A(4,7,9) 109.4415 -DE/DX = 0.0 ! ! A12 A(4,7,10) 112.6498 -DE/DX = 0.0 ! ! A13 A(8,7,9) 106.7155 -DE/DX = 0.0 ! ! A14 A(8,7,10) 109.9203 -DE/DX = 0.0 ! ! A15 A(9,7,10) 109.8494 -DE/DX = 0.0 ! ! A16 A(7,10,11) 125.2083 -DE/DX = 0.0 ! ! A17 A(7,10,12) 115.5712 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.2169 -DE/DX = 0.0 ! ! A19 A(10,11,13) 122.0039 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.7022 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.2936 -DE/DX = 0.0 ! ! A22 A(1,15,4) 125.2083 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.2169 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.5712 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -0.6439 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -179.9225 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 179.5863 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.3077 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -64.1482 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,7,10) 57.4891 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) 180.0 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) 64.1482 -DE/DX = 0.0 ! ! D10 D(6,4,7,10) -58.3627 -DE/DX = 0.0 ! ! D11 D(15,4,7,8) 58.3627 -DE/DX = 0.0 ! ! D12 D(15,4,7,9) -57.4891 -DE/DX = 0.0 ! ! D13 D(15,4,7,10) 180.0 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 3.5725 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -177.1255 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 120.7064 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -59.9916 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -118.7089 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 60.5931 -DE/DX = 0.0 ! ! D20 D(4,7,10,11) 118.7089 -DE/DX = 0.0 ! ! D21 D(4,7,10,12) -60.5931 -DE/DX = 0.0 ! ! D22 D(8,7,10,11) -120.7064 -DE/DX = 0.0 ! ! D23 D(8,7,10,12) 59.9916 -DE/DX = 0.0 ! ! D24 D(9,7,10,11) -3.5725 -DE/DX = 0.0 ! ! D25 D(9,7,10,12) 177.1255 -DE/DX = 0.0 ! ! D26 D(7,10,11,13) -179.5863 -DE/DX = 0.0 ! ! D27 D(7,10,11,14) 0.6439 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) -0.3077 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) 179.9225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.006991 0.226121 0.134851 2 1 0 3.041134 1.313213 0.115198 3 1 0 3.932659 -0.279651 0.393019 4 6 0 0.562524 0.178988 -0.506031 5 1 0 0.669820 1.270852 -0.562383 6 1 0 0.244818 -0.159686 -1.503543 7 6 0 -0.562524 -0.178988 0.506031 8 1 0 -0.244818 0.159686 1.503543 9 1 0 -0.669820 -1.270852 0.562383 10 6 0 -1.885862 0.447506 0.148370 11 6 0 -3.006991 -0.226121 -0.134851 12 1 0 -1.896990 1.538629 0.115117 13 1 0 -3.932659 0.279651 -0.393019 14 1 0 -3.041134 -1.313213 -0.115198 15 6 0 1.885862 -0.447506 -0.148370 16 1 0 1.896990 -1.538629 -0.115117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087805 0.000000 3 H 1.085964 1.846406 0.000000 4 C 2.527522 2.795692 3.518018 0.000000 5 H 2.653293 2.466584 3.736706 1.098570 0.000000 6 H 3.234622 3.550934 4.148677 1.100303 1.764327 7 C 3.611554 3.919919 4.497731 1.555041 2.182251 8 H 3.528737 3.749080 4.344835 2.165771 2.517797 9 H 3.992825 4.544067 4.711049 2.182251 3.085449 10 C 4.897877 5.002583 5.868885 2.548517 2.777514 11 C 6.036989 6.245949 6.959903 3.611554 3.992825 12 H 5.076623 4.943266 6.112953 2.878135 2.668188 13 H 6.959903 7.068262 7.924261 4.497731 4.711049 14 H 6.245949 6.629115 7.068262 3.919919 4.544067 15 C 1.338251 2.122322 2.123831 1.507196 2.145441 16 H 2.099745 3.081414 2.446871 2.209937 3.098254 6 7 8 9 10 6 H 0.000000 7 C 2.165771 0.000000 8 H 3.063381 1.100303 0.000000 9 H 2.517797 1.098570 1.764327 0.000000 10 C 2.763566 1.507196 2.147641 2.145441 0.000000 11 C 3.528737 2.527522 3.234622 2.653293 1.338251 12 H 3.176740 2.209937 2.561032 3.098254 1.091687 13 H 4.344835 3.518018 4.148677 3.736706 2.123831 14 H 3.749080 2.795692 3.550934 2.466584 2.122322 15 C 2.147641 2.548517 2.763566 2.777514 3.887802 16 H 2.561032 2.878135 3.176740 2.668188 4.280670 11 12 13 14 15 11 C 0.000000 12 H 2.099745 0.000000 13 H 1.085964 2.446871 0.000000 14 H 1.087805 3.081414 1.846406 0.000000 15 C 4.897877 4.280670 5.868885 5.002583 0.000000 16 H 5.076623 4.890482 6.112953 4.943266 1.091687 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.006991 0.226121 0.134851 2 1 0 3.041134 1.313213 0.115198 3 1 0 3.932659 -0.279651 0.393019 4 6 0 0.562524 0.178988 -0.506031 5 1 0 0.669820 1.270852 -0.562383 6 1 0 0.244818 -0.159686 -1.503543 7 6 0 -0.562524 -0.178988 0.506031 8 1 0 -0.244818 0.159686 1.503543 9 1 0 -0.669820 -1.270852 0.562383 10 6 0 -1.885862 0.447506 0.148370 11 6 0 -3.006991 -0.226121 -0.134851 12 1 0 -1.896990 1.538629 0.115117 13 1 0 -3.932659 0.279651 -0.393019 14 1 0 -3.041134 -1.313213 -0.115198 15 6 0 1.885862 -0.447506 -0.148370 16 1 0 1.896990 -1.538629 -0.115117 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2118711 1.3275047 1.3072422 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18545 -10.18543 -10.18323 -10.18312 -10.17255 Alpha occ. eigenvalues -- -10.17255 -0.81137 -0.77188 -0.71270 -0.63349 Alpha occ. eigenvalues -- -0.55827 -0.54958 -0.47723 -0.46110 -0.44233 Alpha occ. eigenvalues -- -0.40359 -0.40284 -0.38155 -0.35142 -0.33860 Alpha occ. eigenvalues -- -0.33001 -0.26067 -0.24744 Alpha virt. eigenvalues -- 0.01850 0.02600 0.10947 0.11311 0.12773 Alpha virt. eigenvalues -- 0.14644 0.15078 0.15755 0.18696 0.18726 Alpha virt. eigenvalues -- 0.19156 0.20509 0.24125 0.29710 0.31282 Alpha virt. eigenvalues -- 0.37512 0.37803 0.51113 0.53614 0.54640 Alpha virt. eigenvalues -- 0.55111 0.56906 0.59158 0.62544 0.62961 Alpha virt. eigenvalues -- 0.66082 0.67255 0.70883 0.71126 0.71901 Alpha virt. eigenvalues -- 0.76220 0.79265 0.81431 0.85456 0.87026 Alpha virt. eigenvalues -- 0.90302 0.90662 0.94140 0.95225 0.96393 Alpha virt. eigenvalues -- 0.96971 0.99068 1.00332 1.03507 1.14085 Alpha virt. eigenvalues -- 1.22048 1.23465 1.36533 1.37208 1.41509 Alpha virt. eigenvalues -- 1.61960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999670 0.374881 0.365961 -0.038257 -0.005185 0.000868 2 H 0.374881 0.585070 -0.041575 -0.011373 0.006150 0.000182 3 H 0.365961 -0.041575 0.581268 0.004762 0.000114 -0.000208 4 C -0.038257 -0.011373 0.004762 5.139085 0.374505 0.366590 5 H -0.005185 0.006150 0.000114 0.374505 0.608877 -0.036570 6 H 0.000868 0.000182 -0.000208 0.366590 -0.036570 0.606986 7 C -0.001174 0.000190 -0.000107 0.303401 -0.041863 -0.046754 8 H 0.001688 0.000072 -0.000053 -0.046754 -0.004792 0.006209 9 H 0.000086 0.000016 0.000008 -0.041863 0.005280 -0.004792 10 C -0.000072 -0.000004 0.000002 -0.043425 -0.001583 0.000634 11 C 0.000000 0.000000 0.000000 -0.001174 0.000086 0.001688 12 H 0.000001 -0.000001 0.000000 -0.002132 0.003887 -0.000237 13 H 0.000000 0.000000 0.000000 -0.000107 0.000008 -0.000053 14 H 0.000000 0.000000 0.000000 0.000190 0.000016 0.000072 15 C 0.648068 -0.040196 -0.026331 0.346903 -0.044656 -0.036518 16 H -0.045464 0.005558 -0.007375 -0.053836 0.005020 -0.002149 7 8 9 10 11 12 1 C -0.001174 0.001688 0.000086 -0.000072 0.000000 0.000001 2 H 0.000190 0.000072 0.000016 -0.000004 0.000000 -0.000001 3 H -0.000107 -0.000053 0.000008 0.000002 0.000000 0.000000 4 C 0.303401 -0.046754 -0.041863 -0.043425 -0.001174 -0.002132 5 H -0.041863 -0.004792 0.005280 -0.001583 0.000086 0.003887 6 H -0.046754 0.006209 -0.004792 0.000634 0.001688 -0.000237 7 C 5.139085 0.366590 0.374505 0.346903 -0.038257 -0.053836 8 H 0.366590 0.606986 -0.036570 -0.036518 0.000868 -0.002149 9 H 0.374505 -0.036570 0.608877 -0.044656 -0.005185 0.005020 10 C 0.346903 -0.036518 -0.044656 4.860331 0.648068 0.370675 11 C -0.038257 0.000868 -0.005185 0.648068 4.999670 -0.045464 12 H -0.053836 -0.002149 0.005020 0.370675 -0.045464 0.608979 13 H 0.004762 -0.000208 0.000114 -0.026331 0.365961 -0.007375 14 H -0.011373 0.000182 0.006150 -0.040196 0.374881 0.005558 15 C -0.043425 0.000634 -0.001583 0.004861 -0.000072 0.000059 16 H -0.002132 -0.000237 0.003887 0.000059 0.000001 0.000004 13 14 15 16 1 C 0.000000 0.000000 0.648068 -0.045464 2 H 0.000000 0.000000 -0.040196 0.005558 3 H 0.000000 0.000000 -0.026331 -0.007375 4 C -0.000107 0.000190 0.346903 -0.053836 5 H 0.000008 0.000016 -0.044656 0.005020 6 H -0.000053 0.000072 -0.036518 -0.002149 7 C 0.004762 -0.011373 -0.043425 -0.002132 8 H -0.000208 0.000182 0.000634 -0.000237 9 H 0.000114 0.006150 -0.001583 0.003887 10 C -0.026331 -0.040196 0.004861 0.000059 11 C 0.365961 0.374881 -0.000072 0.000001 12 H -0.007375 0.005558 0.000059 0.000004 13 H 0.581268 -0.041575 0.000002 0.000000 14 H -0.041575 0.585070 -0.000004 -0.000001 15 C 0.000002 -0.000004 4.860331 0.370675 16 H 0.000000 -0.000001 0.370675 0.608979 Mulliken atomic charges: 1 1 C -0.301072 2 H 0.121031 3 H 0.123534 4 C -0.296516 5 H 0.130706 6 H 0.144054 7 C -0.296516 8 H 0.144054 9 H 0.130706 10 C -0.038748 11 C -0.301072 12 H 0.117010 13 H 0.123534 14 H 0.121031 15 C -0.038748 16 H 0.117010 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056506 4 C -0.021755 7 C -0.021755 10 C 0.078262 11 C -0.056506 15 C 0.078262 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 931.0761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5763 YY= -35.9645 ZZ= -40.7966 XY= -0.1110 XZ= 1.1554 YZ= 0.0651 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1305 YY= 2.4813 ZZ= -2.3508 XY= -0.1110 XZ= 1.1554 YZ= 0.0651 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.2380 YYYY= -100.6497 ZZZZ= -84.7460 XXXY= -7.4874 XXXZ= 28.5047 YYYX= -0.6786 YYYZ= 1.0195 ZZZX= -0.1340 ZZZY= 1.9885 XXYY= -188.8978 XXZZ= -217.9456 YYZZ= -33.4868 XXYZ= -1.6561 YYXZ= 0.4081 ZZXY= -0.8678 N-N= 2.109998628821D+02 E-N=-9.647393048792D+02 KE= 2.331488762390D+02 Symmetry AG KE= 1.181511704753D+02 Symmetry AU KE= 1.149977057637D+02 1|1|UNPC-CHWS-LAP11|FOpt|RB3LYP|6-31G|C6H10|CBL08|09-Dec-2010|0||# opt b3lyp/6-31g geom=connectivity||Ci anti structure 2nd opt with DFT||0, 1|C,3.0069905601,0.2261209075,0.1348512471|H,3.0411335455,1.3132126397 ,0.1151982649|H,3.9326594955,-0.2796506223,0.3930194655|C,0.5625244654 ,0.1789879688,-0.5060314233|H,0.6698202099,1.270852261,-0.5623825863|H ,0.2448177033,-0.1596861087,-1.5035428519|C,-0.5625244654,-0.178987968 8,0.5060314233|H,-0.2448177033,0.1596861087,1.5035428519|H,-0.66982020 99,-1.270852261,0.5623825863|C,-1.8858623472,0.4475057878,0.1483700817 |C,-3.0069905601,-0.2261209075,-0.1348512471|H,-1.896990421,1.53862929 69,0.1151169339|H,-3.9326594955,0.2796506223,-0.3930194655|H,-3.041133 5455,-1.3132126397,-0.1151982649|C,1.8858623472,-0.4475057878,-0.14837 00817|H,1.896990421,-1.5386292969,-0.1151169339||Version=IA32W-G09RevB .01|State=1-AG|HF=-234.5596966|RMSD=3.805e-009|RMSF=4.459e-005|Dipole= 0.,0.,0.|Quadrupole=-0.0970281,1.8447743,-1.7477462,-0.0825328,0.85898 31,0.0483945|PG=CI [X(C6H10)]||@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 5 minutes 11.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 09 15:50:18 2010.