Entering Link 1 = C:\G09W\l1.exe PID= 2084. 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 13-Feb-2011 ****************************************** %mem=250MB %chk=H:\3rdyearlab3\antinewopt2.chk ------------------------------------ # opt b3lyp/3-21g* 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=5,7=1,11=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=5,7=1,11=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; ------------- Anti opt2 new ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.1948 0.86729 1.17512 H -2.62705 1.7986 1.47633 H -2.58539 0.07917 1.7844 C -0.66516 0.93397 1.34048 H -0.27457 1.72209 0.7312 H -0.23292 0.00266 1.03927 C -2.54019 0.59451 -0.30065 H -1.8894 0.94228 -1.07552 C -0.31978 1.20675 2.81625 H -0.97057 0.85898 3.59112 C -3.66838 -0.086 -0.61792 H -3.90835 -0.27552 -1.64329 H -4.31917 -0.43376 0.15695 C 0.80842 1.88726 3.13352 H 1.45921 2.23503 2.35865 H 1.04839 2.07679 4.15889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,11) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,11) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 30.0 estimate D2E/DX2 ! ! D17 D(1,4,9,14) -150.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 150.0 estimate D2E/DX2 ! ! D19 D(5,4,9,14) -30.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -90.0 estimate D2E/DX2 ! ! D21 D(6,4,9,14) 90.0 estimate D2E/DX2 ! ! D22 D(1,7,11,12) -179.9999 estimate D2E/DX2 ! ! D23 D(1,7,11,13) 0.0001 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 0.0001 estimate D2E/DX2 ! ! D25 D(8,7,11,13) -179.9999 estimate D2E/DX2 ! ! D26 D(4,9,14,15) -0.0002 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 179.9998 estimate D2E/DX2 ! ! D29 D(10,9,14,16) -0.0001 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 -2.194803 0.867289 1.175122 2 1 0 -2.627046 1.798600 1.476331 3 1 0 -2.585391 0.079173 1.784395 4 6 0 -0.665159 0.933973 1.340478 5 1 0 -0.274572 1.722089 0.731205 6 1 0 -0.232917 0.002663 1.039269 7 6 0 -2.540187 0.594513 -0.300650 8 1 0 -1.889397 0.942283 -1.075523 9 6 0 -0.319775 1.206750 2.816250 10 1 0 -0.970565 0.858980 3.591123 11 6 0 -3.668378 -0.085996 -0.617920 12 1 0 -3.908352 -0.275523 -1.643294 13 1 0 -4.319170 -0.433764 0.156953 14 6 0 0.808416 1.887258 3.133520 15 1 0 1.459208 2.235025 2.358647 16 1 0 1.048390 2.076786 4.158894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 2.790944 3.067328 2.708485 2.545589 9 C 2.514809 2.732978 2.732978 1.540000 2.148263 10 H 2.708485 2.845902 2.545589 2.272510 3.067328 11 C 2.509019 3.003658 2.640315 3.727598 4.075197 12 H 3.490808 3.959267 3.691218 4.569910 4.778395 13 H 2.691159 3.096367 2.432625 4.077159 4.619117 14 C 3.727598 3.815302 4.075197 2.509019 2.640315 15 H 4.077159 4.203143 4.619117 2.691159 2.432625 16 H 4.569910 4.558767 4.778395 3.490808 3.691218 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.845902 1.070000 0.000000 9 C 2.148263 3.875582 4.204707 0.000000 10 H 2.790944 4.204707 4.756972 1.070000 0.000000 11 C 3.815302 1.355200 2.105120 4.967682 5.087949 12 H 4.558767 2.105120 2.425200 5.912914 6.108749 13 H 4.203143 2.105120 3.052261 5.075264 4.967682 14 C 3.003658 4.967682 5.087949 1.355200 2.105120 15 H 3.096367 5.075264 4.967682 2.105120 3.052261 16 H 3.959267 5.912914 6.108749 2.105120 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 6.165121 7.052906 6.367042 0.000000 15 H 6.367042 7.150461 6.734949 1.070000 0.000000 16 H 7.052906 7.985489 7.150461 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764822 -0.033342 -0.082678 2 1 0 -1.197064 0.897969 0.218531 3 1 0 -1.155409 -0.821458 0.526595 4 6 0 0.764822 0.033342 0.082678 5 1 0 1.155409 0.821458 -0.526595 6 1 0 1.197064 -0.897969 -0.218531 7 6 0 -1.110206 -0.306118 -1.558450 8 1 0 -0.459416 0.041651 -2.333323 9 6 0 1.110206 0.306118 1.558450 10 1 0 0.459416 -0.041651 2.333323 11 6 0 -2.238397 -0.986627 -1.875720 12 1 0 -2.478371 -1.176155 -2.901094 13 1 0 -2.889188 -1.334395 -1.100847 14 6 0 2.238397 0.986627 1.875720 15 1 0 2.889188 1.334395 1.100847 16 1 0 2.478371 1.176155 2.901094 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753037 1.3077883 1.2564107 Standard basis: 3-21G* (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458800795 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= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4908005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.324524867 A.U. after 12 cycles Convg = 0.3796D-08 -V/T = 2.0086 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.12370 -10.12362 -10.11672 -10.11604 -10.10834 Alpha occ. eigenvalues -- -10.10833 -0.81066 -0.76763 -0.71304 -0.62549 Alpha occ. eigenvalues -- -0.56858 -0.54959 -0.47265 -0.46724 -0.44718 Alpha occ. eigenvalues -- -0.41627 -0.40120 -0.37658 -0.35888 -0.35023 Alpha occ. eigenvalues -- -0.32278 -0.25169 -0.24827 Alpha virt. eigenvalues -- 0.01664 0.02760 0.13705 0.14554 0.14563 Alpha virt. eigenvalues -- 0.16440 0.17061 0.18574 0.20105 0.22379 Alpha virt. eigenvalues -- 0.22651 0.23230 0.27530 0.30883 0.33272 Alpha virt. eigenvalues -- 0.38565 0.39791 0.66541 0.66765 0.70842 Alpha virt. eigenvalues -- 0.71729 0.73751 0.74022 0.75936 0.76595 Alpha virt. eigenvalues -- 0.79783 0.82938 0.83910 0.84323 0.87035 Alpha virt. eigenvalues -- 0.91404 0.97084 1.00202 1.03271 1.03656 Alpha virt. eigenvalues -- 1.07936 1.09392 1.09772 1.11774 1.15199 Alpha virt. eigenvalues -- 1.15877 1.17358 1.36021 1.40773 1.40928 Alpha virt. eigenvalues -- 1.48948 1.49990 1.75317 1.78587 1.90317 Alpha virt. eigenvalues -- 2.29969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.407088 0.368136 0.376760 0.251227 -0.043621 -0.045472 2 H 0.368136 0.527154 -0.028312 -0.045472 -0.003043 0.004193 3 H 0.376760 -0.028312 0.525172 -0.043621 0.003781 -0.003043 4 C 0.251227 -0.045472 -0.043621 5.407088 0.376760 0.368136 5 H -0.043621 -0.003043 0.003781 0.376760 0.525172 -0.028312 6 H -0.045472 0.004193 -0.003043 0.368136 -0.028312 0.527154 7 C 0.297523 -0.043576 -0.042226 -0.063626 -0.001179 0.000383 8 H -0.042782 0.001167 0.002658 -0.002354 0.003002 0.000405 9 C -0.063626 0.000383 -0.001179 0.297523 -0.042226 -0.043576 10 H -0.002354 0.000405 0.003002 -0.042782 0.002658 0.001167 11 C -0.075937 -0.001551 -0.002798 0.003018 0.000070 0.000283 12 H 0.003750 -0.000088 0.000056 -0.000102 0.000002 -0.000006 13 H -0.006070 0.000418 0.003737 0.000072 0.000004 0.000011 14 C 0.003018 0.000283 0.000070 -0.075937 -0.002798 -0.001551 15 H 0.000072 0.000011 0.000004 -0.006070 0.003737 0.000418 16 H -0.000102 -0.000006 0.000002 0.003750 0.000056 -0.000088 7 8 9 10 11 12 1 C 0.297523 -0.042782 -0.063626 -0.002354 -0.075937 0.003750 2 H -0.043576 0.001167 0.000383 0.000405 -0.001551 -0.000088 3 H -0.042226 0.002658 -0.001179 0.003002 -0.002798 0.000056 4 C -0.063626 -0.002354 0.297523 -0.042782 0.003018 -0.000102 5 H -0.001179 0.003002 -0.042226 0.002658 0.000070 0.000002 6 H 0.000383 0.000405 -0.043576 0.001167 0.000283 -0.000006 7 C 5.166234 0.387747 0.004029 0.000063 0.555146 -0.045886 8 H 0.387747 0.512587 0.000063 0.000004 -0.045198 -0.003929 9 C 0.004029 0.000063 5.166234 0.387747 -0.000091 0.000001 10 H 0.000063 0.000004 0.387747 0.512587 -0.000001 0.000000 11 C 0.555146 -0.045198 -0.000091 -0.000001 5.183451 0.379475 12 H -0.045886 -0.003929 0.000001 0.000000 0.379475 0.511938 13 H -0.051222 0.003395 0.000000 0.000000 0.386213 -0.028147 14 C -0.000091 -0.000001 0.555146 -0.045198 0.000000 0.000000 15 H 0.000000 0.000000 -0.051222 0.003395 0.000000 0.000000 16 H 0.000001 0.000000 -0.045886 -0.003929 0.000000 0.000000 13 14 15 16 1 C -0.006070 0.003018 0.000072 -0.000102 2 H 0.000418 0.000283 0.000011 -0.000006 3 H 0.003737 0.000070 0.000004 0.000002 4 C 0.000072 -0.075937 -0.006070 0.003750 5 H 0.000004 -0.002798 0.003737 0.000056 6 H 0.000011 -0.001551 0.000418 -0.000088 7 C -0.051222 -0.000091 0.000000 0.000001 8 H 0.003395 -0.000001 0.000000 0.000000 9 C 0.000000 0.555146 -0.051222 -0.045886 10 H 0.000000 -0.045198 0.003395 -0.003929 11 C 0.386213 0.000000 0.000000 0.000000 12 H -0.028147 0.000000 0.000000 0.000000 13 H 0.510594 0.000000 0.000000 0.000000 14 C 0.000000 5.183451 0.386213 0.379475 15 H 0.000000 0.386213 0.510594 -0.028147 16 H 0.000000 0.379475 -0.028147 0.511938 Mulliken atomic charges: 1 1 C -0.427608 2 H 0.219901 3 H 0.205938 4 C -0.427608 5 H 0.205938 6 H 0.219901 7 C -0.163319 8 H 0.183237 9 C -0.163319 10 H 0.183237 11 C -0.382080 12 H 0.182937 13 H 0.180996 14 C -0.382080 15 H 0.180996 16 H 0.182937 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001770 4 C -0.001770 7 C 0.019917 9 C 0.019917 11 C -0.018147 14 C -0.018147 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 947.1199 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= -38.5425 YY= -40.1131 ZZ= -36.5866 XY= 1.9056 XZ= -1.4487 YZ= -0.5142 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1284 YY= -1.6991 ZZ= 1.8275 XY= 1.9056 XZ= -1.4487 YZ= -0.5142 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= -614.9291 YYYY= -155.9743 ZZZZ= -496.1149 XXXY= -84.6729 XXXZ= -238.4386 YYYX= -114.8992 YYYZ= -102.4356 ZZZX= -216.0237 ZZZY= -83.4870 XXYY= -121.3495 XXZZ= -189.3429 YYZZ= -120.5419 XXYZ= -18.4375 YYXZ= -81.1040 ZZXY= -24.6910 N-N= 2.109458800795D+02 E-N=-9.611297199114D+02 KE= 2.313260505231D+02 Symmetry AG KE= 1.172723400825D+02 Symmetry AU KE= 1.140537104406D+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 0.017886933 -0.002857659 -0.037434162 2 1 -0.007081046 0.016479960 0.006623367 3 1 -0.008550775 -0.011730163 0.009684067 4 6 -0.017886933 0.002857659 0.037434162 5 1 0.008550775 0.011730163 -0.009684067 6 1 0.007081046 -0.016479960 -0.006623367 7 6 -0.039618754 -0.020846360 0.017748999 8 1 0.009157839 0.006337232 -0.005726839 9 6 0.039618754 0.020846360 -0.017748999 10 1 -0.009157839 -0.006337232 0.005726839 11 6 0.034999125 0.019804424 0.001543417 12 1 -0.006847198 -0.004029645 -0.008930758 13 1 -0.008880152 -0.005571573 0.004881923 14 6 -0.034999125 -0.019804424 -0.001543417 15 1 0.008880152 0.005571573 -0.004881923 16 1 0.006847198 0.004029645 0.008930758 ------------------------------------------------------------------- Cartesian Forces: Max 0.039618754 RMS 0.016797487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020570733 RMS 0.007922332 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.35674269D-02 EMin= 2.36823928D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04668047 RMS(Int)= 0.00112259 Iteration 2 RMS(Cart)= 0.00127221 RMS(Int)= 0.00010831 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00010830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010830 ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01907 0.00000 0.04942 0.04942 2.07143 R2 2.02201 0.01728 0.00000 0.04478 0.04478 2.06678 R3 2.91018 0.01026 0.00000 0.03433 0.03433 2.94451 R4 2.91018 -0.00587 0.00000 -0.01966 -0.01966 2.89052 R5 2.02201 0.01728 0.00000 0.04478 0.04478 2.06678 R6 2.02201 0.01907 0.00000 0.04942 0.04942 2.07143 R7 2.91018 -0.00587 0.00000 -0.01966 -0.01966 2.89052 R8 2.02201 0.01177 0.00000 0.03050 0.03050 2.05251 R9 2.56096 -0.02057 0.00000 -0.03721 -0.03721 2.52375 R10 2.02201 0.01177 0.00000 0.03050 0.03050 2.05251 R11 2.56096 -0.02057 0.00000 -0.03721 -0.03721 2.52375 R12 2.02201 0.01080 0.00000 0.02799 0.02799 2.05000 R13 2.02201 0.01076 0.00000 0.02788 0.02788 2.04988 R14 2.02201 0.01076 0.00000 0.02788 0.02788 2.04988 R15 2.02201 0.01080 0.00000 0.02799 0.02799 2.05000 A1 1.91063 0.00068 0.00000 -0.01668 -0.01691 1.89373 A2 1.91063 -0.00350 0.00000 -0.01354 -0.01378 1.89685 A3 1.91063 -0.00228 0.00000 -0.00291 -0.00305 1.90759 A4 1.91063 -0.00164 0.00000 -0.00136 -0.00138 1.90926 A5 1.91063 -0.00415 0.00000 -0.01811 -0.01840 1.89223 A6 1.91063 0.01089 0.00000 0.05260 0.05244 1.96307 A7 1.91063 -0.00164 0.00000 -0.00136 -0.00138 1.90926 A8 1.91063 -0.00350 0.00000 -0.01354 -0.01378 1.89685 A9 1.91063 0.01089 0.00000 0.05260 0.05244 1.96307 A10 1.91063 0.00068 0.00000 -0.01668 -0.01691 1.89373 A11 1.91063 -0.00415 0.00000 -0.01811 -0.01840 1.89223 A12 1.91063 -0.00228 0.00000 -0.00291 -0.00305 1.90759 A13 2.09440 -0.01142 0.00000 -0.05508 -0.05508 2.03931 A14 2.09440 0.01450 0.00000 0.06208 0.06208 2.15647 A15 2.09440 -0.00308 0.00000 -0.00700 -0.00700 2.08739 A16 2.09440 -0.01142 0.00000 -0.05508 -0.05508 2.03931 A17 2.09440 0.01450 0.00000 0.06208 0.06208 2.15647 A18 2.09440 -0.00308 0.00000 -0.00700 -0.00700 2.08739 A19 2.09440 0.00402 0.00000 0.02318 0.02318 2.11757 A20 2.09440 0.00227 0.00000 0.01309 0.01309 2.10749 A21 2.09440 -0.00630 0.00000 -0.03627 -0.03627 2.05812 A22 2.09440 0.00227 0.00000 0.01309 0.01309 2.10749 A23 2.09440 0.00402 0.00000 0.02318 0.02318 2.11757 A24 2.09440 -0.00630 0.00000 -0.03627 -0.03627 2.05812 D1 -1.04720 -0.00232 0.00000 -0.02956 -0.02958 -1.07678 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04720 -0.00173 0.00000 -0.02035 -0.02021 1.02699 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00232 0.00000 0.02956 0.02958 1.07678 D6 -1.04720 0.00058 0.00000 0.00920 0.00937 -1.03783 D7 1.04720 -0.00058 0.00000 -0.00920 -0.00937 1.03783 D8 -1.04720 0.00173 0.00000 0.02035 0.02021 -1.02699 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.57080 0.00054 0.00000 -0.03474 -0.03469 1.53611 D11 -1.57080 0.00065 0.00000 -0.03071 -0.03069 -1.60149 D12 -2.61799 -0.00257 0.00000 -0.06805 -0.06789 -2.68589 D13 0.52360 -0.00246 0.00000 -0.06401 -0.06390 0.45970 D14 -0.52360 -0.00045 0.00000 -0.04859 -0.04875 -0.57235 D15 2.61799 -0.00034 0.00000 -0.04455 -0.04475 2.57324 D16 0.52360 0.00045 0.00000 0.04859 0.04875 0.57235 D17 -2.61799 0.00034 0.00000 0.04455 0.04475 -2.57324 D18 2.61799 0.00257 0.00000 0.06805 0.06789 2.68589 D19 -0.52360 0.00246 0.00000 0.06401 0.06390 -0.45970 D20 -1.57080 -0.00054 0.00000 0.03474 0.03469 -1.53611 D21 1.57080 -0.00065 0.00000 0.03071 0.03069 1.60149 D22 -3.14159 -0.00038 0.00000 -0.01021 -0.01024 3.13136 D23 0.00000 -0.00047 0.00000 -0.01242 -0.01245 -0.01245 D24 0.00000 -0.00028 0.00000 -0.00617 -0.00614 -0.00613 D25 -3.14159 -0.00037 0.00000 -0.00838 -0.00835 3.13325 D26 0.00000 0.00047 0.00000 0.01242 0.01245 0.01245 D27 3.14159 0.00038 0.00000 0.01021 0.01024 -3.13136 D28 3.14159 0.00037 0.00000 0.00838 0.00835 -3.13325 D29 0.00000 0.00028 0.00000 0.00617 0.00614 0.00613 Item Value Threshold Converged? Maximum Force 0.020571 0.000450 NO RMS Force 0.007922 0.000300 NO Maximum Displacement 0.117990 0.001800 NO RMS Displacement 0.046205 0.001200 NO Predicted change in Energy=-7.309963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201975 0.877854 1.155435 2 1 0 -2.624526 1.843922 1.454953 3 1 0 -2.630023 0.099133 1.793037 4 6 0 -0.657988 0.923409 1.360165 5 1 0 -0.229940 1.702129 0.722563 6 1 0 -0.235436 -0.042660 1.060647 7 6 0 -2.591190 0.583537 -0.294242 8 1 0 -1.929532 0.964535 -1.066740 9 6 0 -0.268773 1.217726 2.809842 10 1 0 -0.930431 0.836727 3.582340 11 6 0 -3.684553 -0.100648 -0.640705 12 1 0 -3.931026 -0.280599 -1.681709 13 1 0 -4.354128 -0.496201 0.115531 14 6 0 0.824590 1.901910 3.156305 15 1 0 1.494166 2.297464 2.400069 16 1 0 1.071063 2.081861 4.197309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096152 0.000000 3 H 1.093694 1.777251 0.000000 4 C 1.558167 2.173385 2.180764 0.000000 5 H 2.180764 2.508096 3.078297 1.093694 0.000000 6 H 2.173385 3.069596 2.508096 1.096152 1.777251 7 C 1.529599 2.156238 2.143102 2.567069 2.803684 8 H 2.240491 2.759579 3.068865 2.740143 2.575706 9 C 2.567069 2.788803 2.803684 1.529599 2.143102 10 H 2.740143 2.900031 2.575706 2.240491 3.068865 11 C 2.526187 3.049064 2.659896 3.769916 4.128300 12 H 3.518666 4.007390 3.729700 4.627678 4.838364 13 H 2.757026 3.203397 2.478102 4.150405 4.712757 14 C 3.769916 3.846344 4.128300 2.526187 2.659896 15 H 4.150405 4.250008 4.712757 2.757026 2.478102 16 H 4.627678 4.608092 4.838364 3.518666 3.729700 6 7 8 9 10 6 H 0.000000 7 C 2.788803 0.000000 8 H 2.900031 1.086142 0.000000 9 C 2.156238 3.928250 4.224939 0.000000 10 H 2.759579 4.224939 4.756941 1.086142 0.000000 11 C 3.846344 1.335511 2.096717 5.031097 5.128155 12 H 4.608092 2.113517 2.436088 5.985908 6.161347 13 H 4.250008 2.107534 3.067602 5.185266 5.051452 14 C 3.049064 5.031097 5.128155 1.335511 2.096717 15 H 3.203397 5.185266 5.051452 2.107534 3.067602 16 H 4.007390 5.985908 6.161347 2.113517 2.436088 11 12 13 14 15 11 C 0.000000 12 H 1.084813 0.000000 13 H 1.084752 1.858916 0.000000 14 C 6.225745 7.126402 6.466558 0.000000 15 H 6.466558 7.262232 6.872134 1.084752 0.000000 16 H 7.126402 8.072481 7.262232 1.084813 1.858916 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 -0.771993 -0.022778 -0.102365 2 1 0 -1.194545 0.943291 0.197153 3 1 0 -1.200042 -0.801498 0.535237 4 6 0 0.771993 0.022778 0.102365 5 1 0 1.200042 0.801498 -0.535237 6 1 0 1.194545 -0.943291 -0.197153 7 6 0 -1.161208 -0.317094 -1.552042 8 1 0 -0.499550 0.063904 -2.324540 9 6 0 1.161208 0.317094 1.552042 10 1 0 0.499550 -0.063904 2.324540 11 6 0 -2.254572 -1.001279 -1.898505 12 1 0 -2.501045 -1.181230 -2.939509 13 1 0 -2.924147 -1.396833 -1.142269 14 6 0 2.254572 1.001279 1.898505 15 1 0 2.924147 1.396833 1.142269 16 1 0 2.501045 1.181230 2.939509 --------------------------------------------------------------------- Rotational constants (GHZ): 18.8975629 1.2736618 1.2295898 Standard basis: 3-21G* (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.6047020766 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) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 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=4908297. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.332354889 A.U. after 11 cycles Convg = 0.8693D-08 -V/T = 2.0095 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 0.004550011 -0.000963749 -0.008992059 2 1 -0.000307329 0.001317740 0.001294718 3 1 -0.001464683 0.000447078 0.002852456 4 6 -0.004550011 0.000963749 0.008992059 5 1 0.001464683 -0.000447078 -0.002852456 6 1 0.000307329 -0.001317740 -0.001294718 7 6 -0.003913531 -0.002943346 0.005884487 8 1 0.001365647 0.002333650 -0.000397320 9 6 0.003913531 0.002943346 -0.005884487 10 1 -0.001365647 -0.002333650 0.000397320 11 6 0.007047757 0.003139215 0.000401869 12 1 -0.001749505 -0.000695332 0.000494921 13 1 -0.001983924 -0.001486341 -0.000865714 14 6 -0.007047757 -0.003139215 -0.000401869 15 1 0.001983924 0.001486341 0.000865714 16 1 0.001749505 0.000695332 -0.000494921 ------------------------------------------------------------------- Cartesian Forces: Max 0.008992059 RMS 0.003246301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005504449 RMS 0.001730713 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.83D-03 DEPred=-7.31D-03 R= 1.07D+00 SS= 1.41D+00 RLast= 2.79D-01 DXNew= 5.0454D-01 8.3559D-01 Trust test= 1.07D+00 RLast= 2.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01244 0.01245 Eigenvalues --- 0.02677 0.02681 0.02681 0.02682 0.04010 Eigenvalues --- 0.04013 0.05257 0.05328 0.09155 0.09187 Eigenvalues --- 0.12725 0.12776 0.14782 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20765 0.22000 Eigenvalues --- 0.22012 0.23104 0.27680 0.28519 0.29317 Eigenvalues --- 0.36873 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38573 Eigenvalues --- 0.53079 0.53930 RFO step: Lambda=-2.60474533D-03 EMin= 2.33931460D-03 Quartic linear search produced a step of 0.20494. Iteration 1 RMS(Cart)= 0.09837962 RMS(Int)= 0.00365332 Iteration 2 RMS(Cart)= 0.00489566 RMS(Int)= 0.00004324 Iteration 3 RMS(Cart)= 0.00000917 RMS(Int)= 0.00004256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004256 ClnCor: largest displacement from symmetrization is 2.17D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07143 0.00163 0.01013 -0.00104 0.00909 2.08051 R2 2.06678 0.00192 0.00918 0.00045 0.00963 2.07641 R3 2.94451 -0.00362 0.00704 -0.01916 -0.01212 2.93239 R4 2.89052 -0.00550 -0.00403 -0.02012 -0.02414 2.86638 R5 2.06678 0.00192 0.00918 0.00045 0.00963 2.07641 R6 2.07143 0.00163 0.01013 -0.00104 0.00909 2.08051 R7 2.89052 -0.00550 -0.00403 -0.02012 -0.02414 2.86638 R8 2.05251 0.00193 0.00625 0.00226 0.00851 2.06102 R9 2.52375 -0.00321 -0.00763 -0.00236 -0.00999 2.51376 R10 2.05251 0.00193 0.00625 0.00226 0.00851 2.06102 R11 2.52375 -0.00321 -0.00763 -0.00236 -0.00999 2.51376 R12 2.05000 0.00004 0.00574 -0.00339 0.00234 2.05234 R13 2.04988 0.00117 0.00571 0.00019 0.00590 2.05578 R14 2.04988 0.00117 0.00571 0.00019 0.00590 2.05578 R15 2.05000 0.00004 0.00574 -0.00339 0.00234 2.05234 A1 1.89373 -0.00102 -0.00346 -0.01378 -0.01733 1.87639 A2 1.89685 0.00036 -0.00282 -0.00062 -0.00351 1.89334 A3 1.90759 0.00061 -0.00062 0.00461 0.00397 1.91155 A4 1.90926 -0.00009 -0.00028 -0.00077 -0.00113 1.90813 A5 1.89223 0.00158 -0.00377 0.02142 0.01757 1.90981 A6 1.96307 -0.00145 0.01075 -0.01117 -0.00048 1.96260 A7 1.90926 -0.00009 -0.00028 -0.00077 -0.00113 1.90813 A8 1.89685 0.00036 -0.00282 -0.00062 -0.00351 1.89334 A9 1.96307 -0.00145 0.01075 -0.01117 -0.00048 1.96260 A10 1.89373 -0.00102 -0.00346 -0.01378 -0.01733 1.87639 A11 1.89223 0.00158 -0.00377 0.02142 0.01757 1.90981 A12 1.90759 0.00061 -0.00062 0.00461 0.00397 1.91155 A13 2.03931 -0.00299 -0.01129 -0.01175 -0.02308 2.01624 A14 2.15647 0.00299 0.01272 0.00801 0.02070 2.17717 A15 2.08739 -0.00001 -0.00144 0.00369 0.00222 2.08961 A16 2.03931 -0.00299 -0.01129 -0.01175 -0.02308 2.01624 A17 2.15647 0.00299 0.01272 0.00801 0.02070 2.17717 A18 2.08739 -0.00001 -0.00144 0.00369 0.00222 2.08961 A19 2.11757 0.00103 0.00475 0.00450 0.00924 2.12682 A20 2.10749 0.00189 0.00268 0.01204 0.01472 2.12221 A21 2.05812 -0.00292 -0.00743 -0.01653 -0.02397 2.03416 A22 2.10749 0.00189 0.00268 0.01204 0.01472 2.12221 A23 2.11757 0.00103 0.00475 0.00450 0.00924 2.12682 A24 2.05812 -0.00292 -0.00743 -0.01653 -0.02397 2.03416 D1 -1.07678 -0.00107 -0.00606 -0.01742 -0.02345 -1.10023 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02699 -0.00008 -0.00414 0.00183 -0.00227 1.02471 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.07678 0.00107 0.00606 0.01742 0.02345 1.10023 D6 -1.03783 0.00099 0.00192 0.01924 0.02118 -1.01665 D7 1.03783 -0.00099 -0.00192 -0.01924 -0.02118 1.01665 D8 -1.02699 0.00008 0.00414 -0.00183 0.00227 -1.02471 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.53611 -0.00091 -0.00711 -0.17915 -0.18620 1.34990 D11 -1.60149 -0.00072 -0.00629 -0.16419 -0.17052 -1.77201 D12 -2.68589 -0.00088 -0.01391 -0.18078 -0.19464 -2.88053 D13 0.45970 -0.00068 -0.01309 -0.16582 -0.17896 0.28075 D14 -0.57235 -0.00084 -0.00999 -0.17423 -0.18419 -0.75653 D15 2.57324 -0.00064 -0.00917 -0.15928 -0.16851 2.40474 D16 0.57235 0.00084 0.00999 0.17423 0.18419 0.75653 D17 -2.57324 0.00064 0.00917 0.15928 0.16851 -2.40474 D18 2.68589 0.00088 0.01391 0.18078 0.19464 2.88053 D19 -0.45970 0.00068 0.01309 0.16582 0.17896 -0.28075 D20 -1.53611 0.00091 0.00711 0.17915 0.18620 -1.34990 D21 1.60149 0.00072 0.00629 0.16419 0.17052 1.77201 D22 3.13136 -0.00039 -0.00210 -0.01799 -0.02016 3.11120 D23 -0.01245 -0.00029 -0.00255 -0.01336 -0.01598 -0.02843 D24 -0.00613 -0.00018 -0.00126 -0.00262 -0.00381 -0.00994 D25 3.13325 -0.00008 -0.00171 0.00201 0.00037 3.13362 D26 0.01245 0.00029 0.00255 0.01336 0.01598 0.02843 D27 -3.13136 0.00039 0.00210 0.01799 0.02016 -3.11120 D28 -3.13325 0.00008 0.00171 -0.00201 -0.00037 -3.13362 D29 0.00613 0.00018 0.00126 0.00262 0.00381 0.00994 Item Value Threshold Converged? Maximum Force 0.005504 0.000450 NO RMS Force 0.001731 0.000300 NO Maximum Displacement 0.248667 0.001800 NO RMS Displacement 0.098638 0.001200 NO Predicted change in Energy=-1.852846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.197818 0.938133 1.152898 2 1 0 -2.538005 1.949676 1.423394 3 1 0 -2.692666 0.230268 1.832154 4 6 0 -0.662145 0.863129 1.362702 5 1 0 -0.167297 1.570995 0.683446 6 1 0 -0.321957 -0.148413 1.092206 7 6 0 -2.602717 0.632485 -0.276573 8 1 0 -1.987477 1.096124 -1.048602 9 6 0 -0.257246 1.168778 2.792173 10 1 0 -0.872485 0.705138 3.564202 11 6 0 -3.640460 -0.123058 -0.625487 12 1 0 -3.904777 -0.288856 -1.665757 13 1 0 -4.269863 -0.605812 0.119008 14 6 0 0.780498 1.924321 3.141087 15 1 0 1.409900 2.407074 2.396592 16 1 0 1.044814 2.090119 4.181357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100961 0.000000 3 H 1.098789 1.774082 0.000000 4 C 1.551753 2.168668 2.178053 0.000000 5 H 2.178053 2.512206 3.081325 1.098789 0.000000 6 H 2.168668 3.069615 2.512206 1.100961 1.774082 7 C 1.516823 2.151527 2.148627 2.550733 2.780954 8 H 2.217162 2.672526 3.089621 2.761373 2.557058 9 C 2.550733 2.772223 2.780954 1.516823 2.148627 10 H 2.761373 2.984274 2.557058 2.217162 3.089621 11 C 2.523885 3.116014 2.657660 3.714274 4.079949 12 H 3.516252 4.052400 3.738193 4.584027 4.790256 13 H 2.783175 3.351309 2.474157 4.089033 4.678474 14 C 3.714274 3.736787 4.079949 2.523885 2.657660 15 H 4.089033 4.091734 4.678474 2.783175 2.474157 16 H 4.584027 4.523570 4.790256 3.516252 3.738193 6 7 8 9 10 6 H 0.000000 7 C 2.772223 0.000000 8 H 2.984274 1.090647 0.000000 9 C 2.151527 3.899493 4.213138 0.000000 10 H 2.672526 4.213138 4.761727 1.090647 0.000000 11 C 3.736787 1.330225 2.097090 4.979496 5.089312 12 H 4.523570 2.115198 2.444400 5.941576 6.126605 13 H 4.091734 2.114057 3.077204 5.137711 5.012996 14 C 3.116014 4.979496 5.089312 1.330225 2.097090 15 H 3.351309 5.137711 5.012996 2.114057 3.077204 16 H 4.052400 5.941576 6.126605 2.115198 2.444400 11 12 13 14 15 11 C 0.000000 12 H 1.086054 0.000000 13 H 1.087875 1.849090 0.000000 14 C 6.158223 7.067935 6.406300 0.000000 15 H 6.406300 7.212247 6.820893 1.087875 0.000000 16 H 7.067935 8.021641 7.212247 1.086054 1.849090 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 -0.767837 0.037502 -0.104902 2 1 0 -1.108024 1.049045 0.165594 3 1 0 -1.262684 -0.670363 0.574354 4 6 0 0.767837 -0.037502 0.104902 5 1 0 1.262684 0.670363 -0.574354 6 1 0 1.108024 -1.049045 -0.165594 7 6 0 -1.172735 -0.268147 -1.534373 8 1 0 -0.557496 0.195493 -2.306402 9 6 0 1.172735 0.268147 1.534373 10 1 0 0.557496 -0.195493 2.306402 11 6 0 -2.210479 -1.023689 -1.883287 12 1 0 -2.474795 -1.189488 -2.923557 13 1 0 -2.839881 -1.506443 -1.138792 14 6 0 2.210479 1.023689 1.883287 15 1 0 2.839881 1.506443 1.138792 16 1 0 2.474795 1.189488 2.923557 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1609371 1.2943915 1.2576544 Standard basis: 3-21G* (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.4246298812 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) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 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=4908005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.334553487 A.U. after 12 cycles Convg = 0.5629D-08 -V/T = 2.0094 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 -0.001460190 -0.000626957 -0.000654540 2 1 0.000730849 -0.000596420 -0.000372773 3 1 -0.000262292 0.001276644 -0.000246437 4 6 0.001460190 0.000626957 0.000654540 5 1 0.000262292 -0.001276644 0.000246437 6 1 -0.000730849 0.000596420 0.000372773 7 6 0.001498135 0.002108372 0.001702578 8 1 -0.000826625 0.000558889 0.000402386 9 6 -0.001498135 -0.002108372 -0.001702578 10 1 0.000826625 -0.000558889 -0.000402386 11 6 -0.000876066 -0.001921343 -0.000571763 12 1 0.000157973 -0.000331841 0.000577347 13 1 0.000247084 0.000394186 -0.000666826 14 6 0.000876066 0.001921343 0.000571763 15 1 -0.000247084 -0.000394186 0.000666826 16 1 -0.000157973 0.000331841 -0.000577347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002108372 RMS 0.000966162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001598704 RMS 0.000594810 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.20D-03 DEPred=-1.85D-03 R= 1.19D+00 SS= 1.41D+00 RLast= 6.34D-01 DXNew= 8.4853D-01 1.9030D+00 Trust test= 1.19D+00 RLast= 6.34D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.00237 0.00237 0.01261 0.01305 Eigenvalues --- 0.02681 0.02681 0.02682 0.02756 0.03958 Eigenvalues --- 0.03971 0.05304 0.05328 0.09156 0.09264 Eigenvalues --- 0.12745 0.12817 0.15318 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16064 0.20767 0.21972 Eigenvalues --- 0.22000 0.23055 0.27221 0.28519 0.30705 Eigenvalues --- 0.37197 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37378 0.39221 Eigenvalues --- 0.53930 0.55143 RFO step: Lambda=-1.19668556D-03 EMin= 1.32179492D-03 Quartic linear search produced a step of 0.77271. Iteration 1 RMS(Cart)= 0.10898480 RMS(Int)= 0.03100621 Iteration 2 RMS(Cart)= 0.04124250 RMS(Int)= 0.00059844 Iteration 3 RMS(Cart)= 0.00082117 RMS(Int)= 0.00003746 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00003745 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08051 -0.00087 0.00702 -0.00569 0.00133 2.08184 R2 2.07641 -0.00085 0.00744 -0.00605 0.00138 2.07779 R3 2.93239 0.00082 -0.00937 0.01099 0.00163 2.93402 R4 2.86638 -0.00159 -0.01866 0.00126 -0.01739 2.84899 R5 2.07641 -0.00085 0.00744 -0.00605 0.00138 2.07779 R6 2.08051 -0.00087 0.00702 -0.00569 0.00133 2.08184 R7 2.86638 -0.00159 -0.01866 0.00126 -0.01739 2.84899 R8 2.06102 -0.00052 0.00658 -0.00470 0.00187 2.06290 R9 2.51376 0.00160 -0.00772 0.00754 -0.00018 2.51358 R10 2.06102 -0.00052 0.00658 -0.00470 0.00187 2.06290 R11 2.51376 0.00160 -0.00772 0.00754 -0.00018 2.51358 R12 2.05234 -0.00054 0.00181 -0.00223 -0.00041 2.05193 R13 2.05578 -0.00077 0.00456 -0.00471 -0.00015 2.05563 R14 2.05578 -0.00077 0.00456 -0.00471 -0.00015 2.05563 R15 2.05234 -0.00054 0.00181 -0.00223 -0.00041 2.05193 A1 1.87639 -0.00023 -0.01339 0.00345 -0.00997 1.86642 A2 1.89334 0.00019 -0.00271 0.00103 -0.00170 1.89164 A3 1.91155 0.00009 0.00307 -0.00303 0.00004 1.91159 A4 1.90813 0.00021 -0.00087 0.00365 0.00271 1.91084 A5 1.90981 0.00032 0.01358 -0.00367 0.00989 1.91970 A6 1.96260 -0.00057 -0.00037 -0.00116 -0.00155 1.96104 A7 1.90813 0.00021 -0.00087 0.00365 0.00271 1.91084 A8 1.89334 0.00019 -0.00271 0.00103 -0.00170 1.89164 A9 1.96260 -0.00057 -0.00037 -0.00116 -0.00155 1.96104 A10 1.87639 -0.00023 -0.01339 0.00345 -0.00997 1.86642 A11 1.90981 0.00032 0.01358 -0.00367 0.00989 1.91970 A12 1.91155 0.00009 0.00307 -0.00303 0.00004 1.91159 A13 2.01624 -0.00025 -0.01783 0.00624 -0.01170 2.00453 A14 2.17717 0.00040 0.01599 -0.00379 0.01210 2.18926 A15 2.08961 -0.00014 0.00172 -0.00184 -0.00024 2.08938 A16 2.01624 -0.00025 -0.01783 0.00624 -0.01170 2.00453 A17 2.17717 0.00040 0.01599 -0.00379 0.01210 2.18926 A18 2.08961 -0.00014 0.00172 -0.00184 -0.00024 2.08938 A19 2.12682 0.00019 0.00714 -0.00128 0.00585 2.13267 A20 2.12221 0.00010 0.01138 -0.00502 0.00635 2.12856 A21 2.03416 -0.00029 -0.01852 0.00631 -0.01222 2.02194 A22 2.12221 0.00010 0.01138 -0.00502 0.00635 2.12856 A23 2.12682 0.00019 0.00714 -0.00128 0.00585 2.13267 A24 2.03416 -0.00029 -0.01852 0.00631 -0.01222 2.02194 D1 -1.10023 -0.00006 -0.01812 0.00673 -0.01137 -1.11161 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02471 0.00012 -0.00176 0.00385 0.00211 1.02682 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.10023 0.00006 0.01812 -0.00673 0.01137 1.11161 D6 -1.01665 0.00018 0.01636 -0.00287 0.01348 -1.00317 D7 1.01665 -0.00018 -0.01636 0.00287 -0.01348 1.00317 D8 -1.02471 -0.00012 0.00176 -0.00385 -0.00211 -1.02682 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.34990 -0.00054 -0.14388 -0.11522 -0.25909 1.09081 D11 -1.77201 -0.00079 -0.13177 -0.15141 -0.28317 -2.05519 D12 -2.88053 -0.00058 -0.15040 -0.11495 -0.26537 3.13729 D13 0.28075 -0.00084 -0.13828 -0.15114 -0.28946 -0.00871 D14 -0.75653 -0.00047 -0.14232 -0.11366 -0.25595 -1.01249 D15 2.40474 -0.00072 -0.13021 -0.14985 -0.28004 2.12470 D16 0.75653 0.00047 0.14232 0.11366 0.25595 1.01249 D17 -2.40474 0.00072 0.13021 0.14985 0.28004 -2.12470 D18 2.88053 0.00058 0.15040 0.11495 0.26537 -3.13729 D19 -0.28075 0.00084 0.13828 0.15114 0.28946 0.00871 D20 -1.34990 0.00054 0.14388 0.11522 0.25909 -1.09081 D21 1.77201 0.00079 0.13177 0.15141 0.28317 2.05519 D22 3.11120 0.00043 -0.01557 0.04037 0.02479 3.13599 D23 -0.02843 0.00027 -0.01235 0.02952 0.01717 -0.01126 D24 -0.00994 0.00016 -0.00294 0.00268 -0.00026 -0.01020 D25 3.13362 0.00001 0.00028 -0.00817 -0.00788 3.12573 D26 0.02843 -0.00027 0.01235 -0.02952 -0.01717 0.01126 D27 -3.11120 -0.00043 0.01557 -0.04037 -0.02479 -3.13599 D28 -3.13362 -0.00001 -0.00028 0.00817 0.00788 -3.12573 D29 0.00994 -0.00016 0.00294 -0.00268 0.00026 0.01020 Item Value Threshold Converged? Maximum Force 0.001599 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.378664 0.001800 NO RMS Displacement 0.149125 0.001200 NO Predicted change in Energy=-1.660155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.187468 1.031722 1.149720 2 1 0 -2.393115 2.089551 1.378564 3 1 0 -2.769146 0.430648 1.863378 4 6 0 -0.672494 0.769540 1.365880 5 1 0 -0.090817 1.370614 0.652222 6 1 0 -0.466847 -0.288289 1.137036 7 6 0 -2.626972 0.726407 -0.259724 8 1 0 -2.100961 1.285794 -1.035658 9 6 0 -0.232990 1.074856 2.775324 10 1 0 -0.759002 0.515469 3.551258 11 6 0 -3.570334 -0.146889 -0.601293 12 1 0 -3.849200 -0.322083 -1.635981 13 1 0 -4.107068 -0.734186 0.140524 14 6 0 0.710371 1.948152 3.116893 15 1 0 1.247105 2.535449 2.375076 16 1 0 0.989238 2.123346 4.151581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101663 0.000000 3 H 1.099521 1.768729 0.000000 4 C 1.552614 2.168669 2.181353 0.000000 5 H 2.181353 2.518932 3.086078 1.099521 0.000000 6 H 2.168669 3.069685 2.518932 1.101663 1.768729 7 C 1.507619 2.144024 2.148313 2.542525 2.771053 8 H 2.201797 2.561220 3.095505 2.841552 2.626179 9 C 2.542525 2.765264 2.771053 1.507619 2.148313 10 H 2.841552 3.141443 2.626179 2.201797 3.095505 11 C 2.523389 3.210505 2.655194 3.620371 3.997644 12 H 3.514865 4.125972 3.738801 4.504917 4.714504 13 H 2.796743 3.527587 2.472872 3.944488 4.563145 14 C 3.620371 3.559974 3.997644 2.523389 2.655194 15 H 3.944488 3.800403 4.563145 2.796743 2.472872 16 H 4.504917 4.373909 4.714504 3.514865 3.738801 6 7 8 9 10 6 H 0.000000 7 C 2.765264 0.000000 8 H 3.141443 1.091639 0.000000 9 C 2.144024 3.881248 4.249399 0.000000 10 H 2.561220 4.249399 4.840873 1.091639 0.000000 11 C 3.559974 1.330130 2.097692 4.902252 5.058259 12 H 4.373909 2.118314 2.449897 5.872651 6.095759 13 H 3.800403 2.117596 3.080290 5.022278 4.940069 14 C 3.210505 4.902252 5.058259 1.330130 2.097692 15 H 3.527587 5.022278 4.940069 2.117596 3.080290 16 H 4.125972 5.872651 6.095759 2.118314 2.449897 11 12 13 14 15 11 C 0.000000 12 H 1.085835 0.000000 13 H 1.087793 1.841819 0.000000 14 C 6.044712 6.966597 6.265894 0.000000 15 H 6.265894 7.087058 6.659647 1.087793 0.000000 16 H 6.966597 7.930100 7.087058 1.085835 1.841819 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 -0.757487 0.131091 -0.108080 2 1 0 -0.963134 1.188920 0.120764 3 1 0 -1.339165 -0.469983 0.605578 4 6 0 0.757487 -0.131091 0.108080 5 1 0 1.339165 0.469983 -0.605578 6 1 0 0.963134 -1.188920 -0.120764 7 6 0 -1.196991 -0.174225 -1.517524 8 1 0 -0.670979 0.385162 -2.293458 9 6 0 1.196991 0.174225 1.517524 10 1 0 0.670979 -0.385162 2.293458 11 6 0 -2.140352 -1.047520 -1.859093 12 1 0 -2.419219 -1.222714 -2.893781 13 1 0 -2.677086 -1.634817 -1.117276 14 6 0 2.140352 1.047520 1.859093 15 1 0 2.677086 1.634817 1.117276 16 1 0 2.419219 1.222714 2.893781 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5665905 1.3265985 1.3042593 Standard basis: 3-21G* (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2600636073 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) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (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= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=4908005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.336013606 A.U. after 12 cycles Convg = 0.7160D-08 -V/T = 2.0093 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 -0.004404889 0.001429898 0.004035248 2 1 0.001233615 -0.001169504 -0.000468337 3 1 0.000733715 0.000168968 -0.001103253 4 6 0.004404889 -0.001429898 -0.004035248 5 1 -0.000733715 -0.000168968 0.001103253 6 1 -0.001233615 0.001169504 0.000468337 7 6 0.002075534 0.001881601 -0.002153890 8 1 -0.001186795 -0.000418536 0.000184728 9 6 -0.002075534 -0.001881601 0.002153890 10 1 0.001186795 0.000418536 -0.000184728 11 6 -0.001501955 -0.002825234 -0.000225696 12 1 0.000756986 0.000453626 0.000018168 13 1 0.000369336 0.001151598 0.000341197 14 6 0.001501955 0.002825234 0.000225696 15 1 -0.000369336 -0.001151598 -0.000341197 16 1 -0.000756986 -0.000453626 -0.000018168 ------------------------------------------------------------------- Cartesian Forces: Max 0.004404889 RMS 0.001700196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001900303 RMS 0.000769403 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.46D-03 DEPred=-1.66D-03 R= 8.80D-01 SS= 1.41D+00 RLast= 9.46D-01 DXNew= 1.4270D+00 2.8390D+00 Trust test= 8.80D-01 RLast= 9.46D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00175 0.00237 0.00237 0.01266 0.01303 Eigenvalues --- 0.02681 0.02681 0.02711 0.02724 0.03953 Eigenvalues --- 0.03960 0.05323 0.05417 0.09154 0.09307 Eigenvalues --- 0.12750 0.12860 0.15894 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16162 0.21194 0.21947 Eigenvalues --- 0.22000 0.23229 0.27399 0.28519 0.30988 Eigenvalues --- 0.37218 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37255 0.37366 0.38771 Eigenvalues --- 0.53930 0.54696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.72273318D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24314 -0.24314 Iteration 1 RMS(Cart)= 0.06133174 RMS(Int)= 0.00129038 Iteration 2 RMS(Cart)= 0.00182150 RMS(Int)= 0.00001846 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00001844 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001844 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08184 -0.00145 0.00032 -0.00415 -0.00383 2.07802 R2 2.07779 -0.00119 0.00034 -0.00323 -0.00289 2.07490 R3 2.93402 0.00190 0.00040 0.00649 0.00689 2.94090 R4 2.84899 0.00151 -0.00423 0.00736 0.00313 2.85212 R5 2.07779 -0.00119 0.00034 -0.00323 -0.00289 2.07490 R6 2.08184 -0.00145 0.00032 -0.00415 -0.00383 2.07802 R7 2.84899 0.00151 -0.00423 0.00736 0.00313 2.85212 R8 2.06290 -0.00092 0.00046 -0.00252 -0.00206 2.06084 R9 2.51358 0.00104 -0.00004 0.00137 0.00133 2.51491 R10 2.06290 -0.00092 0.00046 -0.00252 -0.00206 2.06084 R11 2.51358 0.00104 -0.00004 0.00137 0.00133 2.51491 R12 2.05193 -0.00029 -0.00010 -0.00065 -0.00075 2.05118 R13 2.05563 -0.00057 -0.00004 -0.00123 -0.00126 2.05437 R14 2.05563 -0.00057 -0.00004 -0.00123 -0.00126 2.05437 R15 2.05193 -0.00029 -0.00010 -0.00065 -0.00075 2.05118 A1 1.86642 0.00030 -0.00242 0.00983 0.00740 1.87382 A2 1.89164 -0.00024 -0.00041 -0.00401 -0.00441 1.88723 A3 1.91159 0.00070 0.00001 0.00652 0.00650 1.91809 A4 1.91084 0.00026 0.00066 -0.00160 -0.00095 1.90989 A5 1.91970 0.00013 0.00240 -0.00168 0.00069 1.92039 A6 1.96104 -0.00108 -0.00038 -0.00818 -0.00857 1.95247 A7 1.91084 0.00026 0.00066 -0.00160 -0.00095 1.90989 A8 1.89164 -0.00024 -0.00041 -0.00401 -0.00441 1.88723 A9 1.96104 -0.00108 -0.00038 -0.00818 -0.00857 1.95247 A10 1.86642 0.00030 -0.00242 0.00983 0.00740 1.87382 A11 1.91970 0.00013 0.00240 -0.00168 0.00069 1.92039 A12 1.91159 0.00070 0.00001 0.00652 0.00650 1.91809 A13 2.00453 0.00146 -0.00285 0.00940 0.00653 2.01106 A14 2.18926 -0.00145 0.00294 -0.00822 -0.00531 2.18395 A15 2.08938 -0.00001 -0.00006 -0.00120 -0.00129 2.08809 A16 2.00453 0.00146 -0.00285 0.00940 0.00653 2.01106 A17 2.18926 -0.00145 0.00294 -0.00822 -0.00531 2.18395 A18 2.08938 -0.00001 -0.00006 -0.00120 -0.00129 2.08809 A19 2.13267 -0.00046 0.00142 -0.00360 -0.00221 2.13046 A20 2.12856 -0.00074 0.00154 -0.00530 -0.00379 2.12477 A21 2.02194 0.00120 -0.00297 0.00897 0.00597 2.02791 A22 2.12856 -0.00074 0.00154 -0.00530 -0.00379 2.12477 A23 2.13267 -0.00046 0.00142 -0.00360 -0.00221 2.13046 A24 2.02194 0.00120 -0.00297 0.00897 0.00597 2.02791 D1 -1.11161 0.00037 -0.00277 0.00862 0.00583 -1.10577 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02682 -0.00002 0.00051 -0.00024 0.00026 1.02707 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11161 -0.00037 0.00277 -0.00862 -0.00583 1.10577 D6 -1.00317 -0.00039 0.00328 -0.00886 -0.00558 -1.00875 D7 1.00317 0.00039 -0.00328 0.00886 0.00558 1.00875 D8 -1.02682 0.00002 -0.00051 0.00024 -0.00026 -1.02707 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.09081 -0.00059 -0.06300 -0.05235 -0.11537 0.97544 D11 -2.05519 -0.00071 -0.06885 -0.05577 -0.12464 -2.17983 D12 3.13729 0.00026 -0.06452 -0.03753 -0.10205 3.03524 D13 -0.00871 0.00014 -0.07038 -0.04095 -0.11132 -0.12003 D14 -1.01249 -0.00006 -0.06223 -0.04641 -0.10863 -1.12112 D15 2.12470 -0.00018 -0.06809 -0.04983 -0.11791 2.00679 D16 1.01249 0.00006 0.06223 0.04641 0.10863 1.12112 D17 -2.12470 0.00018 0.06809 0.04983 0.11791 -2.00679 D18 -3.13729 -0.00026 0.06452 0.03753 0.10205 -3.03524 D19 0.00871 -0.00014 0.07038 0.04095 0.11132 0.12003 D20 -1.09081 0.00059 0.06300 0.05235 0.11537 -0.97544 D21 2.05519 0.00071 0.06885 0.05577 0.12464 2.17983 D22 3.13599 0.00023 0.00603 0.00535 0.01137 -3.13582 D23 -0.01126 0.00057 0.00417 0.02311 0.02728 0.01602 D24 -0.01020 0.00011 -0.00006 0.00180 0.00174 -0.00846 D25 3.12573 0.00045 -0.00192 0.01956 0.01764 -3.13981 D26 0.01126 -0.00057 -0.00417 -0.02311 -0.02728 -0.01602 D27 -3.13599 -0.00023 -0.00603 -0.00535 -0.01137 3.13582 D28 -3.12573 -0.00045 0.00192 -0.01956 -0.01764 3.13981 D29 0.01020 -0.00011 0.00006 -0.00180 -0.00174 0.00846 Item Value Threshold Converged? Maximum Force 0.001900 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.145337 0.001800 NO RMS Displacement 0.061542 0.001200 NO Predicted change in Energy=-2.417834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.181720 1.071027 1.151310 2 1 0 -2.324210 2.139845 1.367020 3 1 0 -2.789507 0.507557 1.871504 4 6 0 -0.678243 0.730235 1.364290 5 1 0 -0.070455 1.293705 0.644096 6 1 0 -0.535753 -0.338582 1.148580 7 6 0 -2.633282 0.766399 -0.256241 8 1 0 -2.155462 1.360028 -1.036363 9 6 0 -0.226681 1.034864 2.771841 10 1 0 -0.704500 0.441234 3.551963 11 6 0 -3.532175 -0.156754 -0.589247 12 1 0 -3.816882 -0.338150 -1.620855 13 1 0 -4.030414 -0.766467 0.160318 14 6 0 0.672213 1.958016 3.104847 15 1 0 1.170451 2.567729 2.355282 16 1 0 0.956919 2.139413 4.136455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099638 0.000000 3 H 1.097990 1.770697 0.000000 4 C 1.556260 2.167075 2.182725 0.000000 5 H 2.182725 2.513559 3.085094 1.097990 0.000000 6 H 2.167075 3.064130 2.513559 1.099638 1.770697 7 C 1.509274 2.148688 2.149117 2.539608 2.767082 8 H 2.206836 2.532359 3.095870 2.888243 2.678730 9 C 2.539608 2.755746 2.767082 1.509274 2.149117 10 H 2.888243 3.206666 2.678730 2.206836 3.095870 11 C 2.522046 3.249696 2.654837 3.570432 3.950756 12 H 3.513465 4.158838 3.737284 4.461344 4.672116 13 H 2.788570 3.579652 2.468024 3.863511 4.489947 14 C 3.570432 3.468667 3.950756 2.522046 2.654837 15 H 3.863511 3.656829 4.489947 2.788570 2.468024 16 H 4.461344 4.293667 4.672116 3.513465 3.737284 6 7 8 9 10 6 H 0.000000 7 C 2.755746 0.000000 8 H 3.206666 1.090549 0.000000 9 C 2.148688 3.877253 4.281162 0.000000 10 H 2.532359 4.281162 4.899205 1.090549 0.000000 11 C 3.468667 1.330831 2.096635 4.862423 5.050045 12 H 4.293667 2.117335 2.446580 5.836994 6.087069 13 H 3.656829 2.115461 3.077250 4.953103 4.901377 14 C 3.249696 4.862423 5.050045 1.330831 2.096635 15 H 3.579652 4.953103 4.901377 2.115461 3.077250 16 H 4.158838 5.836994 6.087069 2.117335 2.446580 11 12 13 14 15 11 C 0.000000 12 H 1.085439 0.000000 13 H 1.087124 1.844350 0.000000 14 C 5.982930 6.910616 6.181242 0.000000 15 H 6.181242 7.009086 6.556198 1.087124 0.000000 16 H 6.910616 7.878713 7.009086 1.085439 1.844350 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 -0.751739 0.170396 -0.106490 2 1 0 -0.894228 1.239214 0.109220 3 1 0 -1.359526 -0.393074 0.613704 4 6 0 0.751739 -0.170396 0.106490 5 1 0 1.359526 0.393074 -0.613704 6 1 0 0.894228 -1.239214 -0.109220 7 6 0 -1.203301 -0.134232 -1.514041 8 1 0 -0.725481 0.459397 -2.294163 9 6 0 1.203301 0.134232 1.514041 10 1 0 0.725481 -0.459397 2.294163 11 6 0 -2.102194 -1.057385 -1.847047 12 1 0 -2.386900 -1.238782 -2.878655 13 1 0 -2.600433 -1.667098 -1.097482 14 6 0 2.102194 1.057385 1.847047 15 1 0 2.600433 1.667098 1.097482 16 1 0 2.386900 1.238782 2.878655 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7853092 1.3456729 1.3280013 Standard basis: 3-21G* (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6037739862 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) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (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= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=4908005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.336280955 A.U. after 11 cycles Convg = 0.6930D-08 -V/T = 2.0093 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 -0.002649786 0.001251400 0.001756800 2 1 0.000381785 -0.000694872 -0.000215993 3 1 0.000434437 -0.000158982 -0.000545066 4 6 0.002649786 -0.001251400 -0.001756800 5 1 -0.000434437 0.000158982 0.000545066 6 1 -0.000381785 0.000694872 0.000215993 7 6 0.000772542 0.001282118 -0.001056340 8 1 -0.000152092 -0.000455736 0.000121629 9 6 -0.000772542 -0.001282118 0.001056340 10 1 0.000152092 0.000455736 -0.000121629 11 6 -0.001171080 -0.000969440 0.000039879 12 1 0.000432794 0.000054207 -0.000070424 13 1 0.000262003 0.000287133 0.000197294 14 6 0.001171080 0.000969440 -0.000039879 15 1 -0.000262003 -0.000287133 -0.000197294 16 1 -0.000432794 -0.000054207 0.000070424 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649786 RMS 0.000893501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001713524 RMS 0.000419248 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.67D-04 DEPred=-2.42D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 3.97D-01 DXNew= 2.4000D+00 1.1924D+00 Trust test= 1.11D+00 RLast= 3.97D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00211 0.00237 0.00237 0.01262 0.01302 Eigenvalues --- 0.02632 0.02681 0.02682 0.02825 0.03982 Eigenvalues --- 0.04022 0.05154 0.05355 0.09049 0.09101 Eigenvalues --- 0.12686 0.12706 0.14707 0.15999 0.16000 Eigenvalues --- 0.16000 0.16009 0.16039 0.20354 0.21953 Eigenvalues --- 0.22000 0.22414 0.27387 0.28519 0.29906 Eigenvalues --- 0.36969 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37330 0.38340 Eigenvalues --- 0.53930 0.54324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.03941108D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29966 -0.47460 0.17495 Iteration 1 RMS(Cart)= 0.00880646 RMS(Int)= 0.00006526 Iteration 2 RMS(Cart)= 0.00007569 RMS(Int)= 0.00001638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001638 ClnCor: largest displacement from symmetrization is 3.73D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07802 -0.00077 -0.00138 -0.00159 -0.00297 2.07505 R2 2.07490 -0.00051 -0.00111 -0.00089 -0.00200 2.07290 R3 2.94090 0.00171 0.00178 0.00526 0.00704 2.94794 R4 2.85212 0.00064 0.00398 -0.00025 0.00373 2.85585 R5 2.07490 -0.00051 -0.00111 -0.00089 -0.00200 2.07290 R6 2.07802 -0.00077 -0.00138 -0.00159 -0.00297 2.07505 R7 2.85212 0.00064 0.00398 -0.00025 0.00373 2.85585 R8 2.06084 -0.00040 -0.00094 -0.00061 -0.00156 2.05928 R9 2.51491 0.00072 0.00043 0.00132 0.00175 2.51665 R10 2.06084 -0.00040 -0.00094 -0.00061 -0.00156 2.05928 R11 2.51491 0.00072 0.00043 0.00132 0.00175 2.51665 R12 2.05118 -0.00005 -0.00015 -0.00018 -0.00033 2.05086 R13 2.05437 -0.00014 -0.00035 -0.00018 -0.00053 2.05383 R14 2.05437 -0.00014 -0.00035 -0.00018 -0.00053 2.05383 R15 2.05118 -0.00005 -0.00015 -0.00018 -0.00033 2.05086 A1 1.87382 0.00017 0.00396 0.00200 0.00596 1.87978 A2 1.88723 -0.00003 -0.00102 0.00068 -0.00034 1.88689 A3 1.91809 0.00030 0.00194 0.00164 0.00358 1.92167 A4 1.90989 0.00007 -0.00076 -0.00106 -0.00185 1.90804 A5 1.92039 0.00003 -0.00152 -0.00056 -0.00211 1.91828 A6 1.95247 -0.00051 -0.00230 -0.00250 -0.00481 1.94766 A7 1.90989 0.00007 -0.00076 -0.00106 -0.00185 1.90804 A8 1.88723 -0.00003 -0.00102 0.00068 -0.00034 1.88689 A9 1.95247 -0.00051 -0.00230 -0.00250 -0.00481 1.94766 A10 1.87382 0.00017 0.00396 0.00200 0.00596 1.87978 A11 1.92039 0.00003 -0.00152 -0.00056 -0.00211 1.91828 A12 1.91809 0.00030 0.00194 0.00164 0.00358 1.92167 A13 2.01106 0.00066 0.00400 0.00096 0.00494 2.01600 A14 2.18395 -0.00087 -0.00371 -0.00235 -0.00608 2.17788 A15 2.08809 0.00021 -0.00034 0.00116 0.00080 2.08889 A16 2.01106 0.00066 0.00400 0.00096 0.00494 2.01600 A17 2.18395 -0.00087 -0.00371 -0.00235 -0.00608 2.17788 A18 2.08809 0.00021 -0.00034 0.00116 0.00080 2.08889 A19 2.13046 -0.00017 -0.00169 -0.00004 -0.00176 2.12870 A20 2.12477 -0.00033 -0.00225 -0.00056 -0.00284 2.12194 A21 2.02791 0.00051 0.00393 0.00074 0.00464 2.03254 A22 2.12477 -0.00033 -0.00225 -0.00056 -0.00284 2.12194 A23 2.13046 -0.00017 -0.00169 -0.00004 -0.00176 2.12870 A24 2.02791 0.00051 0.00393 0.00074 0.00464 2.03254 D1 -1.10577 0.00022 0.00374 0.00218 0.00591 -1.09986 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02707 -0.00004 -0.00029 -0.00093 -0.00122 1.02585 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.10577 -0.00022 -0.00374 -0.00218 -0.00591 1.09986 D6 -1.00875 -0.00026 -0.00403 -0.00312 -0.00714 -1.01588 D7 1.00875 0.00026 0.00403 0.00312 0.00714 1.01588 D8 -1.02707 0.00004 0.00029 0.00093 0.00122 -1.02585 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.97544 -0.00005 0.01076 0.00663 0.01740 0.99284 D11 -2.17983 -0.00025 0.01219 -0.01238 -0.00021 -2.18004 D12 3.03524 0.00035 0.01585 0.00974 0.02560 3.06084 D13 -0.12003 0.00015 0.01728 -0.00928 0.00799 -0.11204 D14 -1.12112 0.00012 0.01223 0.00631 0.01856 -1.10256 D15 2.00679 -0.00008 0.01366 -0.01271 0.00095 2.00774 D16 1.12112 -0.00012 -0.01223 -0.00631 -0.01856 1.10256 D17 -2.00679 0.00008 -0.01366 0.01271 -0.00095 -2.00774 D18 -3.03524 -0.00035 -0.01585 -0.00974 -0.02560 -3.06084 D19 0.12003 -0.00015 -0.01728 0.00928 -0.00799 0.11204 D20 -0.97544 0.00005 -0.01076 -0.00663 -0.01740 -0.99284 D21 2.17983 0.00025 -0.01219 0.01238 0.00021 2.18004 D22 -3.13582 0.00036 -0.00093 0.02065 0.01970 -3.11612 D23 0.01602 0.00011 0.00517 0.00399 0.00915 0.02516 D24 -0.00846 0.00015 0.00057 0.00085 0.00144 -0.00703 D25 -3.13981 -0.00009 0.00667 -0.01580 -0.00912 3.13425 D26 -0.01602 -0.00011 -0.00517 -0.00399 -0.00915 -0.02516 D27 3.13582 -0.00036 0.00093 -0.02065 -0.01970 3.11612 D28 3.13981 0.00009 -0.00667 0.01580 0.00912 -3.13425 D29 0.00846 -0.00015 -0.00057 -0.00085 -0.00144 0.00703 Item Value Threshold Converged? Maximum Force 0.001714 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.021788 0.001800 NO RMS Displacement 0.008826 0.001200 NO Predicted change in Energy=-4.622691D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184023 1.071591 1.154936 2 1 0 -2.326014 2.137233 1.378550 3 1 0 -2.787044 0.497640 1.869222 4 6 0 -0.675940 0.729671 1.360664 5 1 0 -0.072919 1.303623 0.646378 6 1 0 -0.533949 -0.335970 1.137050 7 6 0 -2.634637 0.772414 -0.256202 8 1 0 -2.147644 1.355023 -1.037807 9 6 0 -0.225325 1.028849 2.771802 10 1 0 -0.712318 0.446240 3.553407 11 6 0 -3.533743 -0.152814 -0.586562 12 1 0 -3.807058 -0.345576 -1.619007 13 1 0 -4.033002 -0.755987 0.167194 14 6 0 0.673780 1.954076 3.102162 15 1 0 1.173039 2.557250 2.348406 16 1 0 0.947095 2.146838 4.134607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098069 0.000000 3 H 1.096931 1.772448 0.000000 4 C 1.559983 2.168938 2.183857 0.000000 5 H 2.183857 2.511458 3.084060 1.096931 0.000000 6 H 2.168938 3.063748 2.511458 1.098069 1.772448 7 C 1.511249 2.151835 2.148524 2.540193 2.767532 8 H 2.211285 2.546066 3.097540 2.882645 2.672753 9 C 2.540193 2.753644 2.767532 1.511249 2.148524 10 H 2.882645 3.192722 2.672753 2.211285 3.097540 11 C 2.520660 3.250321 2.647928 3.568964 3.952044 12 H 3.512459 4.164514 3.730842 4.454042 4.668578 13 H 2.781079 3.570982 2.453750 3.860235 4.489306 14 C 3.568964 3.464556 3.952044 2.520660 2.647928 15 H 3.860235 3.655189 4.489306 2.781079 2.453750 16 H 4.454042 4.278923 4.668578 3.512459 3.730842 6 7 8 9 10 6 H 0.000000 7 C 2.753644 0.000000 8 H 3.192722 1.089725 0.000000 9 C 2.151835 3.878061 4.279582 0.000000 10 H 2.546066 4.279582 4.895436 1.089725 0.000000 11 C 3.464556 1.331756 2.097251 4.860099 5.045656 12 H 4.278923 2.117004 2.446115 5.830700 6.079330 13 H 3.655189 2.114402 3.076193 4.946516 4.892722 14 C 3.250321 4.860099 5.045656 1.331756 2.097251 15 H 3.570982 4.946516 4.892722 2.114402 3.076193 16 H 4.164514 5.830700 6.079330 2.117004 2.446115 11 12 13 14 15 11 C 0.000000 12 H 1.085266 0.000000 13 H 1.086842 1.846619 0.000000 14 C 5.979039 6.903314 6.173514 0.000000 15 H 6.173514 6.997723 6.545081 1.086842 0.000000 16 H 6.903314 7.868810 6.997723 1.085266 1.846619 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 -0.754042 0.170960 -0.102864 2 1 0 -0.896033 1.236601 0.120750 3 1 0 -1.357062 -0.402991 0.611422 4 6 0 0.754042 -0.170960 0.102864 5 1 0 1.357062 0.402991 -0.611422 6 1 0 0.896033 -1.236601 -0.120750 7 6 0 -1.204656 -0.128218 -1.514002 8 1 0 -0.717663 0.454392 -2.295607 9 6 0 1.204656 0.128218 1.514002 10 1 0 0.717663 -0.454392 2.295607 11 6 0 -2.103761 -1.053445 -1.844362 12 1 0 -2.377076 -1.246207 -2.876807 13 1 0 -2.603020 -1.656618 -1.090606 14 6 0 2.103761 1.053445 1.844362 15 1 0 2.603020 1.656618 1.090606 16 1 0 2.377076 1.246207 2.876807 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7005334 1.3472736 1.3294711 Standard basis: 3-21G* (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5794390023 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) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (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= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=4908005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.336324368 A.U. after 10 cycles Convg = 0.9446D-08 -V/T = 2.0093 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 -0.000785505 0.000339044 -0.000181626 2 1 0.000138925 0.000034001 0.000090906 3 1 -0.000032627 -0.000019531 -0.000046811 4 6 0.000785505 -0.000339044 0.000181626 5 1 0.000032627 0.000019531 0.000046811 6 1 -0.000138925 -0.000034001 -0.000090906 7 6 0.000439337 -0.000508209 0.000209967 8 1 -0.000130112 0.000196414 0.000058104 9 6 -0.000439337 0.000508209 -0.000209967 10 1 0.000130112 -0.000196414 -0.000058104 11 6 0.000198051 -0.000144086 -0.000013976 12 1 -0.000173878 0.000117351 -0.000011422 13 1 -0.000069630 0.000104321 -0.000001378 14 6 -0.000198051 0.000144086 0.000013976 15 1 0.000069630 -0.000104321 0.000001378 16 1 0.000173878 -0.000117351 0.000011422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785505 RMS 0.000247624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000395500 RMS 0.000111871 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -4.34D-05 DEPred=-4.62D-05 R= 9.39D-01 SS= 1.41D+00 RLast= 6.70D-02 DXNew= 2.4000D+00 2.0093D-01 Trust test= 9.39D-01 RLast= 6.70D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.00237 0.00237 0.01261 0.01503 Eigenvalues --- 0.02630 0.02681 0.02681 0.03047 0.03828 Eigenvalues --- 0.04067 0.04917 0.05372 0.08844 0.08991 Eigenvalues --- 0.12308 0.12646 0.14764 0.15995 0.16000 Eigenvalues --- 0.16000 0.16014 0.16070 0.19838 0.21961 Eigenvalues --- 0.22001 0.22035 0.27817 0.28519 0.29007 Eigenvalues --- 0.36907 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37330 0.38407 Eigenvalues --- 0.53930 0.54149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.26196496D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.70888 0.46285 -0.24157 0.06985 Iteration 1 RMS(Cart)= 0.00208854 RMS(Int)= 0.00000854 Iteration 2 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 ClnCor: largest displacement from symmetrization is 1.57D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07505 0.00003 0.00011 -0.00025 -0.00014 2.07491 R2 2.07290 0.00000 -0.00001 -0.00012 -0.00013 2.07277 R3 2.94794 0.00040 -0.00098 0.00273 0.00175 2.94970 R4 2.85585 -0.00025 0.00067 -0.00112 -0.00046 2.85539 R5 2.07290 0.00000 -0.00001 -0.00012 -0.00013 2.07277 R6 2.07505 0.00003 0.00011 -0.00025 -0.00014 2.07491 R7 2.85585 -0.00025 0.00067 -0.00112 -0.00046 2.85539 R8 2.05928 0.00000 -0.00003 -0.00007 -0.00010 2.05918 R9 2.51665 -0.00001 -0.00027 0.00043 0.00016 2.51681 R10 2.05928 0.00000 -0.00003 -0.00007 -0.00010 2.05918 R11 2.51665 -0.00001 -0.00027 0.00043 0.00016 2.51681 R12 2.05086 0.00003 0.00000 0.00007 0.00006 2.05092 R13 2.05383 -0.00003 -0.00005 -0.00004 -0.00009 2.05374 R14 2.05383 -0.00003 -0.00005 -0.00004 -0.00009 2.05374 R15 2.05086 0.00003 0.00000 0.00007 0.00006 2.05092 A1 1.87978 0.00000 0.00023 0.00051 0.00074 1.88052 A2 1.88689 -0.00007 -0.00054 0.00007 -0.00047 1.88643 A3 1.92167 0.00018 0.00007 0.00120 0.00127 1.92294 A4 1.90804 0.00009 0.00018 -0.00014 0.00003 1.90807 A5 1.91828 -0.00001 0.00004 -0.00057 -0.00054 1.91774 A6 1.94766 -0.00019 0.00004 -0.00101 -0.00098 1.94668 A7 1.90804 0.00009 0.00018 -0.00014 0.00003 1.90807 A8 1.88689 -0.00007 -0.00054 0.00007 -0.00047 1.88643 A9 1.94766 -0.00019 0.00004 -0.00101 -0.00098 1.94668 A10 1.87978 0.00000 0.00023 0.00051 0.00074 1.88052 A11 1.91828 -0.00001 0.00004 -0.00057 -0.00054 1.91774 A12 1.92167 0.00018 0.00007 0.00120 0.00127 1.92294 A13 2.01600 -0.00010 0.00050 -0.00057 -0.00005 2.01595 A14 2.17788 0.00007 0.00001 -0.00012 -0.00010 2.17778 A15 2.08889 0.00003 -0.00044 0.00075 0.00033 2.08922 A16 2.01600 -0.00010 0.00050 -0.00057 -0.00005 2.01595 A17 2.17788 0.00007 0.00001 -0.00012 -0.00010 2.17778 A18 2.08889 0.00003 -0.00044 0.00075 0.00033 2.08922 A19 2.12870 0.00004 -0.00028 0.00039 0.00011 2.12882 A20 2.12194 -0.00003 -0.00027 -0.00009 -0.00036 2.12158 A21 2.03254 -0.00001 0.00053 -0.00030 0.00023 2.03277 A22 2.12194 -0.00003 -0.00027 -0.00009 -0.00036 2.12158 A23 2.12870 0.00004 -0.00028 0.00039 0.00011 2.12882 A24 2.03254 -0.00001 0.00053 -0.00030 0.00023 2.03277 D1 -1.09986 0.00001 0.00008 0.00057 0.00064 -1.09922 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02585 -0.00006 0.00025 -0.00091 -0.00066 1.02519 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09986 -0.00001 -0.00008 -0.00057 -0.00064 1.09922 D6 -1.01588 -0.00007 0.00018 -0.00148 -0.00130 -1.01718 D7 1.01588 0.00007 -0.00018 0.00148 0.00130 1.01718 D8 -1.02585 0.00006 -0.00025 0.00091 0.00066 -1.02519 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.99284 -0.00017 -0.00678 -0.00150 -0.00828 0.98456 D11 -2.18004 0.00000 -0.00156 0.00071 -0.00086 -2.18090 D12 3.06084 -0.00007 -0.00644 -0.00049 -0.00693 3.05391 D13 -0.11204 0.00010 -0.00122 0.00172 0.00049 -0.11155 D14 -1.10256 -0.00008 -0.00618 -0.00173 -0.00790 -1.11046 D15 2.00774 0.00009 -0.00096 0.00048 -0.00048 2.00726 D16 1.10256 0.00008 0.00618 0.00173 0.00790 1.11046 D17 -2.00774 -0.00009 0.00096 -0.00048 0.00048 -2.00726 D18 -3.06084 0.00007 0.00644 0.00049 0.00693 -3.05391 D19 0.11204 -0.00010 0.00122 -0.00172 -0.00049 0.11155 D20 -0.99284 0.00017 0.00678 0.00150 0.00828 -0.98456 D21 2.18004 0.00000 0.00156 -0.00071 0.00086 2.18090 D22 -3.11612 -0.00026 -0.00551 -0.00153 -0.00705 -3.12317 D23 0.02516 0.00001 0.00082 -0.00233 -0.00151 0.02365 D24 -0.00703 -0.00008 -0.00010 0.00075 0.00065 -0.00637 D25 3.13425 0.00019 0.00624 -0.00005 0.00619 3.14044 D26 -0.02516 -0.00001 -0.00082 0.00233 0.00151 -0.02365 D27 3.11612 0.00026 0.00551 0.00153 0.00705 3.12317 D28 -3.13425 -0.00019 -0.00624 0.00005 -0.00619 -3.14044 D29 0.00703 0.00008 0.00010 -0.00075 -0.00065 0.00637 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.004563 0.001800 NO RMS Displacement 0.002089 0.001200 NO Predicted change in Energy=-8.128095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184233 1.072364 1.154243 2 1 0 -2.324783 2.138309 1.376950 3 1 0 -2.788334 0.499189 1.868130 4 6 0 -0.675730 0.728899 1.361357 5 1 0 -0.071629 1.302073 0.647470 6 1 0 -0.535180 -0.337047 1.138650 7 6 0 -2.633038 0.771164 -0.256782 8 1 0 -2.149995 1.357437 -1.038025 9 6 0 -0.226925 1.030099 2.772382 10 1 0 -0.709967 0.443825 3.553625 11 6 0 -3.532126 -0.154343 -0.586746 12 1 0 -3.809037 -0.344379 -1.618774 13 1 0 -4.031307 -0.756830 0.167542 14 6 0 0.672163 1.955605 3.102346 15 1 0 1.171344 2.558092 2.348058 16 1 0 0.949074 2.145642 4.134374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097994 0.000000 3 H 1.096860 1.772809 0.000000 4 C 1.560912 2.169345 2.184647 0.000000 5 H 2.184647 2.511600 3.084659 1.096860 0.000000 6 H 2.169345 3.063797 2.511600 1.097994 1.772809 7 C 1.511007 2.152484 2.147869 2.539924 2.767734 8 H 2.210990 2.544094 3.096741 2.885403 2.676484 9 C 2.539924 2.752521 2.767734 1.511007 2.147869 10 H 2.885403 3.196376 2.676484 2.210990 3.096741 11 C 2.520450 3.251158 2.647026 3.568503 3.952148 12 H 3.512375 4.164266 3.729872 4.455414 4.670641 13 H 2.780505 3.571655 2.452461 3.859077 4.488704 14 C 3.568503 3.462955 3.952148 2.520450 2.647026 15 H 3.859077 3.652694 4.488704 2.780505 2.452461 16 H 4.455414 4.280372 4.670641 3.512375 3.729872 6 7 8 9 10 6 H 0.000000 7 C 2.752521 0.000000 8 H 3.196376 1.089673 0.000000 9 C 2.152484 3.877146 4.280719 0.000000 10 H 2.544094 4.280719 4.898123 1.089673 0.000000 11 C 3.462955 1.331840 2.097479 4.859115 5.046291 12 H 4.280372 2.117175 2.446603 5.831207 6.081053 13 H 3.652694 2.114231 3.076175 4.944859 4.892691 14 C 3.251158 4.859115 5.046291 1.331840 2.097479 15 H 3.571655 4.944859 4.892691 2.114231 3.076175 16 H 4.164266 5.831207 6.081053 2.117175 2.446603 11 12 13 14 15 11 C 0.000000 12 H 1.085300 0.000000 13 H 1.086795 1.846739 0.000000 14 C 5.978070 6.903626 6.171953 0.000000 15 H 6.171953 6.997449 6.543006 1.086795 0.000000 16 H 6.903626 7.870104 6.997449 1.085300 1.846739 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 -0.754251 0.171733 -0.103557 2 1 0 -0.894802 1.237678 0.119150 3 1 0 -1.358353 -0.401442 0.610330 4 6 0 0.754251 -0.171733 0.103557 5 1 0 1.358353 0.401442 -0.610330 6 1 0 0.894802 -1.237678 -0.119150 7 6 0 -1.203057 -0.129467 -1.514582 8 1 0 -0.720014 0.456806 -2.295825 9 6 0 1.203057 0.129467 1.514582 10 1 0 0.720014 -0.456806 2.295825 11 6 0 -2.102145 -1.054974 -1.844546 12 1 0 -2.379055 -1.245011 -2.876574 13 1 0 -2.601325 -1.657461 -1.090258 14 6 0 2.102145 1.054974 1.844546 15 1 0 2.601325 1.657461 1.090258 16 1 0 2.379055 1.245011 2.876574 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6919666 1.3475802 1.3298137 Standard basis: 3-21G* (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5812367778 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) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4908005. SCF Done: E(RB3LYP) = -233.336331163 A.U. after 7 cycles Convg = 0.6128D-08 -V/T = 2.0093 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 -0.000233941 -0.000040103 -0.000267468 2 1 0.000057986 0.000025837 0.000009146 3 1 0.000010115 -0.000000181 0.000053090 4 6 0.000233941 0.000040103 0.000267468 5 1 -0.000010115 0.000000181 -0.000053090 6 1 -0.000057986 -0.000025837 -0.000009146 7 6 -0.000096386 -0.000078763 0.000143132 8 1 0.000027394 0.000027807 -0.000008379 9 6 0.000096386 0.000078763 -0.000143132 10 1 -0.000027394 -0.000027807 0.000008379 11 6 0.000109444 0.000115566 -0.000011920 12 1 -0.000028006 -0.000011253 0.000007311 13 1 -0.000012800 -0.000013212 -0.000006319 14 6 -0.000109444 -0.000115566 0.000011920 15 1 0.000012800 0.000013212 0.000006319 16 1 0.000028006 0.000011253 -0.000007311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267468 RMS 0.000091128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000159356 RMS 0.000041733 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -6.79D-06 DEPred=-8.13D-06 R= 8.36D-01 SS= 1.41D+00 RLast= 2.36D-02 DXNew= 2.4000D+00 7.0887D-02 Trust test= 8.36D-01 RLast= 2.36D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00237 0.00237 0.01261 0.01637 Eigenvalues --- 0.02668 0.02681 0.02681 0.03427 0.04074 Eigenvalues --- 0.04123 0.04952 0.05375 0.08569 0.08979 Eigenvalues --- 0.12639 0.12780 0.15032 0.15989 0.15997 Eigenvalues --- 0.16000 0.16000 0.16024 0.20197 0.21961 Eigenvalues --- 0.22000 0.22001 0.26760 0.28519 0.28912 Eigenvalues --- 0.36968 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37368 0.38429 Eigenvalues --- 0.53930 0.54500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.70187789D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04907 -0.03937 -0.01301 0.02507 -0.02175 Iteration 1 RMS(Cart)= 0.00308765 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 ClnCor: largest displacement from symmetrization is 2.42D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07491 0.00002 0.00001 0.00001 0.00001 2.07492 R2 2.07277 0.00003 0.00001 0.00006 0.00008 2.07284 R3 2.94970 0.00016 0.00017 0.00066 0.00082 2.95052 R4 2.85539 -0.00012 -0.00037 -0.00023 -0.00061 2.85478 R5 2.07277 0.00003 0.00001 0.00006 0.00008 2.07284 R6 2.07491 0.00002 0.00001 0.00001 0.00001 2.07492 R7 2.85539 -0.00012 -0.00037 -0.00023 -0.00061 2.85478 R8 2.05918 0.00003 0.00003 0.00007 0.00009 2.05928 R9 2.51681 -0.00010 0.00002 -0.00022 -0.00020 2.51661 R10 2.05918 0.00003 0.00003 0.00007 0.00009 2.05928 R11 2.51681 -0.00010 0.00002 -0.00022 -0.00020 2.51661 R12 2.05092 0.00000 -0.00001 0.00002 0.00001 2.05093 R13 2.05374 0.00001 -0.00001 0.00003 0.00003 2.05377 R14 2.05374 0.00001 -0.00001 0.00003 0.00003 2.05377 R15 2.05092 0.00000 -0.00001 0.00002 0.00001 2.05093 A1 1.88052 0.00001 -0.00015 0.00029 0.00014 1.88066 A2 1.88643 -0.00005 -0.00005 -0.00069 -0.00074 1.88569 A3 1.92294 0.00001 0.00008 0.00017 0.00025 1.92318 A4 1.90807 -0.00004 0.00005 -0.00027 -0.00023 1.90785 A5 1.91774 0.00002 0.00017 0.00044 0.00060 1.91834 A6 1.94668 0.00004 -0.00010 0.00006 -0.00004 1.94664 A7 1.90807 -0.00004 0.00005 -0.00027 -0.00023 1.90785 A8 1.88643 -0.00005 -0.00005 -0.00069 -0.00074 1.88569 A9 1.94668 0.00004 -0.00010 0.00006 -0.00004 1.94664 A10 1.88052 0.00001 -0.00015 0.00029 0.00014 1.88066 A11 1.91774 0.00002 0.00017 0.00044 0.00060 1.91834 A12 1.92294 0.00001 0.00008 0.00017 0.00025 1.92318 A13 2.01595 -0.00005 -0.00023 -0.00011 -0.00034 2.01560 A14 2.17778 0.00007 0.00022 0.00015 0.00036 2.17814 A15 2.08922 -0.00001 0.00002 -0.00005 -0.00003 2.08919 A16 2.01595 -0.00005 -0.00023 -0.00011 -0.00034 2.01560 A17 2.17778 0.00007 0.00022 0.00015 0.00036 2.17814 A18 2.08922 -0.00001 0.00002 -0.00005 -0.00003 2.08919 A19 2.12882 0.00003 0.00012 0.00009 0.00022 2.12904 A20 2.12158 0.00001 0.00011 -0.00006 0.00004 2.12162 A21 2.03277 -0.00003 -0.00023 -0.00003 -0.00026 2.03252 A22 2.12158 0.00001 0.00011 -0.00006 0.00004 2.12162 A23 2.12882 0.00003 0.00012 0.00009 0.00022 2.12904 A24 2.03277 -0.00003 -0.00023 -0.00003 -0.00026 2.03252 D1 -1.09922 -0.00003 -0.00018 -0.00019 -0.00037 -1.09959 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02519 0.00000 0.00000 0.00021 0.00021 1.02540 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09922 0.00003 0.00018 0.00019 0.00037 1.09959 D6 -1.01718 0.00003 0.00018 0.00040 0.00058 -1.01660 D7 1.01718 -0.00003 -0.00018 -0.00040 -0.00058 1.01660 D8 -1.02519 0.00000 0.00000 -0.00021 -0.00021 -1.02540 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.98456 -0.00003 -0.00549 -0.00031 -0.00580 0.97876 D11 -2.18090 -0.00003 -0.00579 -0.00060 -0.00639 -2.18729 D12 3.05391 0.00001 -0.00552 0.00042 -0.00511 3.04881 D13 -0.11155 0.00000 -0.00582 0.00013 -0.00569 -0.11724 D14 -1.11046 0.00000 -0.00541 0.00041 -0.00501 -1.11547 D15 2.00726 0.00000 -0.00571 0.00012 -0.00560 2.00166 D16 1.11046 0.00000 0.00541 -0.00041 0.00501 1.11547 D17 -2.00726 0.00000 0.00571 -0.00012 0.00560 -2.00166 D18 -3.05391 -0.00001 0.00552 -0.00042 0.00511 -3.04881 D19 0.11155 0.00000 0.00582 -0.00013 0.00569 0.11724 D20 -0.98456 0.00003 0.00549 0.00031 0.00580 -0.97876 D21 2.18090 0.00003 0.00579 0.00060 0.00639 2.18729 D22 -3.12317 0.00000 0.00035 -0.00004 0.00030 -3.12286 D23 0.02365 -0.00001 0.00030 0.00018 0.00047 0.02413 D24 -0.00637 -0.00001 0.00003 -0.00034 -0.00031 -0.00669 D25 3.14044 -0.00001 -0.00001 -0.00012 -0.00014 3.14031 D26 -0.02365 0.00001 -0.00030 -0.00018 -0.00047 -0.02413 D27 3.12317 0.00000 -0.00035 0.00004 -0.00030 3.12286 D28 -3.14044 0.00001 0.00001 0.00012 0.00014 -3.14031 D29 0.00637 0.00001 -0.00003 0.00034 0.00031 0.00669 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.007970 0.001800 NO RMS Displacement 0.003088 0.001200 NO Predicted change in Energy=-5.454343D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184037 1.074158 1.154163 2 1 0 -2.321129 2.140761 1.375904 3 1 0 -2.789205 0.503407 1.869148 4 6 0 -0.675926 0.727105 1.361437 5 1 0 -0.070758 1.297856 0.646452 6 1 0 -0.538834 -0.339499 1.139696 7 6 0 -2.633608 0.772849 -0.256252 8 1 0 -2.152517 1.360880 -1.037447 9 6 0 -0.226355 1.028413 2.771852 10 1 0 -0.707445 0.440383 3.553047 11 6 0 -3.530375 -0.154730 -0.586278 12 1 0 -3.807702 -0.344827 -1.618190 13 1 0 -4.027505 -0.759105 0.167874 14 6 0 0.670412 1.955993 3.101878 15 1 0 1.167542 2.560368 2.347726 16 1 0 0.947740 2.146089 4.133790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098001 0.000000 3 H 1.096900 1.772939 0.000000 4 C 1.561348 2.169177 2.184894 0.000000 5 H 2.184894 2.511326 3.084816 1.096900 0.000000 6 H 2.169177 3.063341 2.511326 1.098001 1.772939 7 C 1.510685 2.152385 2.148054 2.539986 2.767437 8 H 2.210510 2.541832 3.096599 2.887324 2.678285 9 C 2.539986 2.752102 2.767437 1.510685 2.148054 10 H 2.887324 3.199252 2.678285 2.210510 3.096599 11 C 2.520303 3.252955 2.647941 3.566386 3.949504 12 H 3.512228 4.165651 3.730732 4.453677 4.668165 13 H 2.780646 3.574952 2.453906 3.855709 4.485083 14 C 3.566386 3.458676 3.949504 2.520303 2.647941 15 H 3.855709 3.645728 4.485083 2.780646 2.453906 16 H 4.453677 4.276852 4.668165 3.512228 3.730732 6 7 8 9 10 6 H 0.000000 7 C 2.752102 0.000000 8 H 3.199252 1.089722 0.000000 9 C 2.152385 3.876802 4.281518 0.000000 10 H 2.541832 4.281518 4.899815 1.089722 0.000000 11 C 3.458676 1.331733 2.097408 4.857305 5.045503 12 H 4.276852 2.117209 2.446699 5.829606 6.080283 13 H 3.645728 2.114170 3.076152 4.942131 4.890906 14 C 3.252955 4.857305 5.045503 1.331733 2.097408 15 H 3.574952 4.942131 4.890906 2.114170 3.076152 16 H 4.165651 5.829606 6.080283 2.117209 2.446699 11 12 13 14 15 11 C 0.000000 12 H 1.085306 0.000000 13 H 1.086808 1.846609 0.000000 14 C 5.975304 6.901183 6.168514 0.000000 15 H 6.168514 6.994405 6.539049 1.086808 0.000000 16 H 6.901183 7.867920 6.994405 1.085306 1.846609 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 -0.754056 0.173527 -0.103637 2 1 0 -0.891147 1.240130 0.118104 3 1 0 -1.359224 -0.397225 0.611348 4 6 0 0.754056 -0.173527 0.103637 5 1 0 1.359224 0.397225 -0.611348 6 1 0 0.891147 -1.240130 -0.118104 7 6 0 -1.203626 -0.127782 -1.514052 8 1 0 -0.722536 0.460249 -2.295247 9 6 0 1.203626 0.127782 1.514052 10 1 0 0.722536 -0.460249 2.295247 11 6 0 -2.100394 -1.055362 -1.844078 12 1 0 -2.377721 -1.245458 -2.875990 13 1 0 -2.597523 -1.659737 -1.089926 14 6 0 2.100394 1.055362 1.844078 15 1 0 2.597523 1.659737 1.089926 16 1 0 2.377721 1.245458 2.875990 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6618976 1.3484439 1.3308852 Standard basis: 3-21G* (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6019074942 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) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4908005. SCF Done: E(RB3LYP) = -233.336331672 A.U. after 8 cycles Convg = 0.2623D-08 -V/T = 2.0093 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 -0.000080982 0.000023131 -0.000039161 2 1 -0.000002731 0.000002664 0.000003607 3 1 0.000021947 0.000002197 0.000013469 4 6 0.000080982 -0.000023131 0.000039161 5 1 -0.000021947 -0.000002197 -0.000013469 6 1 0.000002731 -0.000002664 -0.000003607 7 6 0.000013085 0.000018615 0.000011652 8 1 0.000007423 -0.000001990 -0.000008245 9 6 -0.000013085 -0.000018615 -0.000011652 10 1 -0.000007423 0.000001990 0.000008245 11 6 -0.000015527 0.000015052 -0.000010539 12 1 -0.000003725 0.000000374 0.000003955 13 1 -0.000011478 -0.000000458 0.000004185 14 6 0.000015527 -0.000015052 0.000010539 15 1 0.000011478 0.000000458 -0.000004185 16 1 0.000003725 -0.000000374 -0.000003955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080982 RMS 0.000021273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000067881 RMS 0.000010966 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -5.09D-07 DEPred=-5.45D-07 R= 9.34D-01 Trust test= 9.34D-01 RLast= 1.96D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00237 0.00237 0.01261 0.01631 Eigenvalues --- 0.02673 0.02681 0.02681 0.03359 0.04075 Eigenvalues --- 0.04142 0.04956 0.05377 0.07852 0.08976 Eigenvalues --- 0.12638 0.12937 0.14945 0.15985 0.15997 Eigenvalues --- 0.16000 0.16000 0.16069 0.20265 0.21555 Eigenvalues --- 0.21961 0.22001 0.25314 0.28519 0.28940 Eigenvalues --- 0.36931 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37365 0.38369 Eigenvalues --- 0.53930 0.54708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.23503001D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06754 -0.02511 -0.02248 -0.03773 0.01778 Iteration 1 RMS(Cart)= 0.00101993 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000040 ClnCor: largest displacement from symmetrization is 1.90D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07492 0.00000 0.00000 0.00001 0.00001 2.07494 R2 2.07284 0.00000 0.00001 -0.00001 0.00000 2.07284 R3 2.95052 0.00007 0.00015 0.00013 0.00028 2.95080 R4 2.85478 0.00000 -0.00004 0.00002 -0.00002 2.85476 R5 2.07284 0.00000 0.00001 -0.00001 0.00000 2.07284 R6 2.07492 0.00000 0.00000 0.00001 0.00001 2.07494 R7 2.85478 0.00000 -0.00004 0.00002 -0.00002 2.85476 R8 2.05928 0.00001 0.00001 0.00002 0.00002 2.05930 R9 2.51661 0.00002 0.00000 0.00002 0.00002 2.51663 R10 2.05928 0.00001 0.00001 0.00002 0.00002 2.05930 R11 2.51661 0.00002 0.00000 0.00002 0.00002 2.51663 R12 2.05093 0.00000 0.00001 -0.00002 0.00000 2.05093 R13 2.05377 0.00001 0.00001 0.00002 0.00002 2.05380 R14 2.05377 0.00001 0.00001 0.00002 0.00002 2.05380 R15 2.05093 0.00000 0.00001 -0.00002 0.00000 2.05093 A1 1.88066 0.00000 0.00003 -0.00004 -0.00002 1.88065 A2 1.88569 0.00000 0.00000 -0.00001 -0.00001 1.88568 A3 1.92318 0.00000 0.00003 -0.00002 0.00001 1.92319 A4 1.90785 -0.00002 -0.00003 -0.00018 -0.00022 1.90763 A5 1.91834 0.00002 -0.00004 0.00020 0.00017 1.91851 A6 1.94664 0.00000 0.00001 0.00004 0.00005 1.94669 A7 1.90785 -0.00002 -0.00003 -0.00018 -0.00022 1.90763 A8 1.88569 0.00000 0.00000 -0.00001 -0.00001 1.88568 A9 1.94664 0.00000 0.00001 0.00004 0.00005 1.94669 A10 1.88066 0.00000 0.00003 -0.00004 -0.00002 1.88065 A11 1.91834 0.00002 -0.00004 0.00020 0.00017 1.91851 A12 1.92318 0.00000 0.00003 -0.00002 0.00001 1.92319 A13 2.01560 0.00000 -0.00004 0.00004 0.00000 2.01561 A14 2.17814 0.00000 -0.00001 0.00004 0.00003 2.17817 A15 2.08919 0.00000 0.00005 -0.00008 -0.00003 2.08916 A16 2.01560 0.00000 -0.00004 0.00004 0.00000 2.01561 A17 2.17814 0.00000 -0.00001 0.00004 0.00003 2.17817 A18 2.08919 0.00000 0.00005 -0.00008 -0.00003 2.08916 A19 2.12904 0.00000 0.00002 0.00001 0.00003 2.12906 A20 2.12162 0.00000 0.00000 0.00002 0.00002 2.12164 A21 2.03252 -0.00001 -0.00002 -0.00003 -0.00005 2.03247 A22 2.12162 0.00000 0.00000 0.00002 0.00002 2.12164 A23 2.12904 0.00000 0.00002 0.00001 0.00003 2.12906 A24 2.03252 -0.00001 -0.00002 -0.00003 -0.00005 2.03247 D1 -1.09959 -0.00001 0.00002 -0.00016 -0.00014 -1.09973 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02540 0.00000 -0.00004 0.00000 -0.00004 1.02536 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09959 0.00001 -0.00002 0.00016 0.00014 1.09973 D6 -1.01660 0.00001 -0.00006 0.00016 0.00010 -1.01650 D7 1.01660 -0.00001 0.00006 -0.00016 -0.00010 1.01650 D8 -1.02540 0.00000 0.00004 0.00000 0.00004 -1.02536 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.97876 0.00000 0.00166 0.00008 0.00174 0.98049 D11 -2.18729 0.00000 0.00174 0.00015 0.00190 -2.18539 D12 3.04881 0.00001 0.00169 0.00014 0.00183 3.05063 D13 -0.11724 0.00001 0.00178 0.00022 0.00199 -0.11525 D14 -1.11547 0.00000 0.00163 0.00008 0.00170 -1.11377 D15 2.00166 0.00000 0.00172 0.00015 0.00187 2.00353 D16 1.11547 0.00000 -0.00163 -0.00008 -0.00170 1.11377 D17 -2.00166 0.00000 -0.00172 -0.00015 -0.00187 -2.00353 D18 -3.04881 -0.00001 -0.00169 -0.00014 -0.00183 -3.05063 D19 0.11724 -0.00001 -0.00178 -0.00022 -0.00199 0.11525 D20 -0.97876 0.00000 -0.00166 -0.00008 -0.00174 -0.98049 D21 2.18729 0.00000 -0.00174 -0.00015 -0.00190 2.18539 D22 -3.12286 0.00000 -0.00009 0.00001 -0.00008 -3.12294 D23 0.02413 0.00000 -0.00033 0.00017 -0.00016 0.02397 D24 -0.00669 0.00000 0.00000 0.00009 0.00009 -0.00660 D25 3.14031 0.00000 -0.00024 0.00025 0.00001 3.14031 D26 -0.02413 0.00000 0.00033 -0.00017 0.00016 -0.02397 D27 3.12286 0.00000 0.00009 -0.00001 0.00008 3.12294 D28 -3.14031 0.00000 0.00024 -0.00025 -0.00001 -3.14031 D29 0.00669 0.00000 0.00000 -0.00009 -0.00009 0.00660 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002645 0.001800 NO RMS Displacement 0.001020 0.001200 YES Predicted change in Energy=-6.067141D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184247 1.073558 1.154137 2 1 0 -2.322266 2.139987 1.376179 3 1 0 -2.788779 0.502091 1.869086 4 6 0 -0.675715 0.727705 1.361463 5 1 0 -0.071183 1.299172 0.646514 6 1 0 -0.537697 -0.338724 1.139421 7 6 0 -2.633519 0.772246 -0.256362 8 1 0 -2.151692 1.359730 -1.037531 9 6 0 -0.226444 1.029016 2.771962 10 1 0 -0.708271 0.441533 3.553131 11 6 0 -3.530998 -0.154615 -0.586519 12 1 0 -3.808135 -0.344710 -1.618480 13 1 0 -4.028904 -0.758453 0.167569 14 6 0 0.671035 1.955877 3.102119 15 1 0 1.168942 2.559716 2.348031 16 1 0 0.948173 2.145972 4.134080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098008 0.000000 3 H 1.096898 1.772934 0.000000 4 C 1.561495 2.169305 2.184862 0.000000 5 H 2.184862 2.511325 3.084696 1.096898 0.000000 6 H 2.169305 3.063454 2.511325 1.098008 1.772934 7 C 1.510676 2.152390 2.148166 2.540145 2.767381 8 H 2.210513 2.542419 3.096749 2.886717 2.677348 9 C 2.540145 2.752260 2.767381 1.510676 2.148166 10 H 2.886717 3.198257 2.677348 2.210513 3.096749 11 C 2.520323 3.252447 2.648046 3.567318 3.950213 12 H 3.512250 4.165274 3.730854 4.454457 4.668764 13 H 2.780709 3.574116 2.453985 3.857191 4.486286 14 C 3.567318 3.460147 3.950213 2.520323 2.648046 15 H 3.857191 3.648177 4.486286 2.780709 2.453985 16 H 4.454457 4.278063 4.668764 3.512250 3.730854 6 7 8 9 10 6 H 0.000000 7 C 2.752260 0.000000 8 H 3.198257 1.089734 0.000000 9 C 2.152390 3.876943 4.281144 0.000000 10 H 2.542419 4.281144 4.899055 1.089734 0.000000 11 C 3.460147 1.331745 2.097412 4.858030 5.045779 12 H 4.278063 2.117234 2.446716 5.830233 6.080535 13 H 3.648177 2.114204 3.076182 4.943340 4.891687 14 C 3.252447 4.858030 5.045779 1.331745 2.097412 15 H 3.574116 4.943340 4.891687 2.114204 3.076182 16 H 4.165274 5.830233 6.080535 2.117234 2.446716 11 12 13 14 15 11 C 0.000000 12 H 1.085304 0.000000 13 H 1.086822 1.846590 0.000000 14 C 5.976396 6.902154 6.169976 0.000000 15 H 6.169976 6.995726 6.540815 1.086822 0.000000 16 H 6.902154 7.868793 6.995726 1.085304 1.846590 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 -0.754266 0.172927 -0.103663 2 1 0 -0.892284 1.239356 0.118379 3 1 0 -1.358798 -0.398540 0.611286 4 6 0 0.754266 -0.172927 0.103663 5 1 0 1.358798 0.398540 -0.611286 6 1 0 0.892284 -1.239356 -0.118379 7 6 0 -1.203538 -0.128385 -1.514162 8 1 0 -0.721711 0.459099 -2.295331 9 6 0 1.203538 0.128385 1.514162 10 1 0 0.721711 -0.459099 2.295331 11 6 0 -2.101016 -1.055246 -1.844319 12 1 0 -2.378154 -1.245341 -2.876280 13 1 0 -2.598923 -1.659085 -1.090231 14 6 0 2.101016 1.055246 1.844319 15 1 0 2.598923 1.659085 1.090231 16 1 0 2.378154 1.245341 2.876280 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6721798 1.3480675 1.3304602 Standard basis: 3-21G* (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5919301923 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) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4908005. SCF Done: E(RB3LYP) = -233.336331747 A.U. after 7 cycles Convg = 0.2967D-08 -V/T = 2.0093 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 -0.000010870 0.000001968 -0.000005196 2 1 0.000004617 0.000003660 0.000000058 3 1 -0.000002029 0.000005237 -0.000002611 4 6 0.000010870 -0.000001968 0.000005196 5 1 0.000002029 -0.000005237 0.000002611 6 1 -0.000004617 -0.000003660 -0.000000058 7 6 0.000001849 0.000006014 0.000013220 8 1 0.000003118 -0.000001251 -0.000000011 9 6 -0.000001849 -0.000006014 -0.000013220 10 1 -0.000003118 0.000001251 0.000000011 11 6 -0.000008210 0.000008581 0.000000960 12 1 -0.000003594 0.000006524 0.000000909 13 1 -0.000003843 0.000005522 0.000000382 14 6 0.000008210 -0.000008581 -0.000000960 15 1 0.000003843 -0.000005522 -0.000000382 16 1 0.000003594 -0.000006524 -0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013220 RMS 0.000005367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012142 RMS 0.000002782 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -7.55D-08 DEPred=-6.07D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 6.40D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01643 Eigenvalues --- 0.02681 0.02681 0.02692 0.03421 0.04075 Eigenvalues --- 0.04138 0.04957 0.05377 0.07340 0.08976 Eigenvalues --- 0.12638 0.12808 0.14857 0.15997 0.16000 Eigenvalues --- 0.16000 0.16009 0.16042 0.20298 0.20485 Eigenvalues --- 0.21961 0.22001 0.24342 0.28519 0.29283 Eigenvalues --- 0.36934 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37383 0.38414 Eigenvalues --- 0.53930 0.54671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.28677097D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04905 -0.03460 -0.01749 0.00408 -0.00104 Iteration 1 RMS(Cart)= 0.00006198 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.59D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07494 0.00000 0.00000 0.00001 0.00000 2.07494 R2 2.07284 0.00000 0.00000 0.00000 0.00000 2.07283 R3 2.95080 0.00001 0.00003 0.00002 0.00005 2.95084 R4 2.85476 -0.00001 0.00000 -0.00005 -0.00005 2.85471 R5 2.07284 0.00000 0.00000 0.00000 0.00000 2.07283 R6 2.07494 0.00000 0.00000 0.00001 0.00000 2.07494 R7 2.85476 -0.00001 0.00000 -0.00005 -0.00005 2.85471 R8 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R9 2.51663 0.00000 0.00000 0.00000 0.00000 2.51663 R10 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R11 2.51663 0.00000 0.00000 0.00000 0.00000 2.51663 R12 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R13 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R14 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R15 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 A1 1.88065 0.00000 0.00001 0.00000 0.00001 1.88066 A2 1.88568 0.00000 -0.00001 0.00000 -0.00001 1.88567 A3 1.92319 0.00000 0.00000 0.00001 0.00002 1.92321 A4 1.90763 0.00000 -0.00002 0.00003 0.00002 1.90765 A5 1.91851 0.00000 0.00002 -0.00003 -0.00001 1.91850 A6 1.94669 0.00000 0.00000 -0.00002 -0.00002 1.94667 A7 1.90763 0.00000 -0.00002 0.00003 0.00002 1.90765 A8 1.88568 0.00000 -0.00001 0.00000 -0.00001 1.88567 A9 1.94669 0.00000 0.00000 -0.00002 -0.00002 1.94667 A10 1.88065 0.00000 0.00001 0.00000 0.00001 1.88066 A11 1.91851 0.00000 0.00002 -0.00003 -0.00001 1.91850 A12 1.92319 0.00000 0.00000 0.00001 0.00002 1.92321 A13 2.01561 0.00000 0.00000 -0.00001 -0.00001 2.01560 A14 2.17817 0.00000 0.00000 0.00002 0.00002 2.17819 A15 2.08916 0.00000 0.00000 -0.00001 -0.00001 2.08915 A16 2.01561 0.00000 0.00000 -0.00001 -0.00001 2.01560 A17 2.17817 0.00000 0.00000 0.00002 0.00002 2.17819 A18 2.08916 0.00000 0.00000 -0.00001 -0.00001 2.08915 A19 2.12906 0.00000 0.00000 -0.00001 -0.00001 2.12906 A20 2.12164 0.00000 0.00000 0.00001 0.00001 2.12166 A21 2.03247 0.00000 0.00000 0.00000 0.00000 2.03246 A22 2.12164 0.00000 0.00000 0.00001 0.00001 2.12166 A23 2.12906 0.00000 0.00000 -0.00001 -0.00001 2.12906 A24 2.03247 0.00000 0.00000 0.00000 0.00000 2.03246 D1 -1.09973 0.00000 -0.00001 0.00002 0.00001 -1.09971 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02536 0.00000 0.00000 0.00000 0.00000 1.02536 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.09973 0.00000 0.00001 -0.00002 -0.00001 1.09971 D6 -1.01650 0.00000 0.00001 -0.00003 -0.00002 -1.01652 D7 1.01650 0.00000 -0.00001 0.00003 0.00002 1.01652 D8 -1.02536 0.00000 0.00000 0.00000 0.00000 -1.02536 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.98049 0.00000 0.00004 0.00009 0.00014 0.98063 D11 -2.18539 0.00000 0.00000 0.00009 0.00009 -2.18530 D12 3.05063 0.00000 0.00006 0.00009 0.00015 3.05079 D13 -0.11525 0.00000 0.00002 0.00008 0.00011 -0.11515 D14 -1.11377 0.00000 0.00005 0.00010 0.00015 -1.11362 D15 2.00353 0.00000 0.00001 0.00009 0.00010 2.00364 D16 1.11377 0.00000 -0.00005 -0.00010 -0.00015 1.11362 D17 -2.00353 0.00000 -0.00001 -0.00009 -0.00010 -2.00364 D18 -3.05063 0.00000 -0.00006 -0.00009 -0.00015 -3.05079 D19 0.11525 0.00000 -0.00002 -0.00008 -0.00011 0.11515 D20 -0.98049 0.00000 -0.00004 -0.00009 -0.00014 -0.98063 D21 2.18539 0.00000 0.00000 -0.00009 -0.00009 2.18530 D22 -3.12294 0.00000 0.00004 -0.00001 0.00003 -3.12291 D23 0.02397 0.00000 0.00001 -0.00008 -0.00007 0.02390 D24 -0.00660 0.00000 0.00000 -0.00002 -0.00002 -0.00661 D25 3.14031 0.00000 -0.00003 -0.00009 -0.00012 3.14020 D26 -0.02397 0.00000 -0.00001 0.00008 0.00007 -0.02390 D27 3.12294 0.00000 -0.00004 0.00001 -0.00003 3.12291 D28 -3.14031 0.00000 0.00003 0.00009 0.00012 -3.14020 D29 0.00660 0.00000 0.00000 0.00002 0.00002 0.00661 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-2.050109D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0969 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5615 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5107 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0969 -DE/DX = 0.0 ! ! R6 R(4,6) 1.098 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5107 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3317 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3317 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0853 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0868 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7532 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.0414 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.1908 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.2993 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9227 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.537 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.2993 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.0414 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.537 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7532 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.9227 -DE/DX = 0.0 ! ! A12 A(6,4,9) 110.1908 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.4857 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.7997 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.7001 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.4857 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.7997 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.7001 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.9864 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.5613 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4517 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.5613 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.9864 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4517 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -63.0097 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 58.7489 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 63.0097 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -58.2413 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 58.2413 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -58.7489 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 56.178 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -125.2138 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 174.7884 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -6.6035 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -63.8143 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 114.7938 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 63.8143 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) -114.7938 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -174.7884 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 6.6035 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -56.178 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) 125.2138 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) -178.9315 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) 1.3732 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -0.3779 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) 179.9268 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) -1.3732 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) 178.9315 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -179.9268 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 0.3779 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184247 1.073558 1.154137 2 1 0 -2.322266 2.139987 1.376179 3 1 0 -2.788779 0.502091 1.869086 4 6 0 -0.675715 0.727705 1.361463 5 1 0 -0.071183 1.299172 0.646514 6 1 0 -0.537697 -0.338724 1.139421 7 6 0 -2.633519 0.772246 -0.256362 8 1 0 -2.151692 1.359730 -1.037531 9 6 0 -0.226444 1.029016 2.771962 10 1 0 -0.708271 0.441533 3.553131 11 6 0 -3.530998 -0.154615 -0.586519 12 1 0 -3.808135 -0.344710 -1.618480 13 1 0 -4.028904 -0.758453 0.167569 14 6 0 0.671035 1.955877 3.102119 15 1 0 1.168942 2.559716 2.348031 16 1 0 0.948173 2.145972 4.134080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098008 0.000000 3 H 1.096898 1.772934 0.000000 4 C 1.561495 2.169305 2.184862 0.000000 5 H 2.184862 2.511325 3.084696 1.096898 0.000000 6 H 2.169305 3.063454 2.511325 1.098008 1.772934 7 C 1.510676 2.152390 2.148166 2.540145 2.767381 8 H 2.210513 2.542419 3.096749 2.886717 2.677348 9 C 2.540145 2.752260 2.767381 1.510676 2.148166 10 H 2.886717 3.198257 2.677348 2.210513 3.096749 11 C 2.520323 3.252447 2.648046 3.567318 3.950213 12 H 3.512250 4.165274 3.730854 4.454457 4.668764 13 H 2.780709 3.574116 2.453985 3.857191 4.486286 14 C 3.567318 3.460147 3.950213 2.520323 2.648046 15 H 3.857191 3.648177 4.486286 2.780709 2.453985 16 H 4.454457 4.278063 4.668764 3.512250 3.730854 6 7 8 9 10 6 H 0.000000 7 C 2.752260 0.000000 8 H 3.198257 1.089734 0.000000 9 C 2.152390 3.876943 4.281144 0.000000 10 H 2.542419 4.281144 4.899055 1.089734 0.000000 11 C 3.460147 1.331745 2.097412 4.858030 5.045779 12 H 4.278063 2.117234 2.446716 5.830233 6.080535 13 H 3.648177 2.114204 3.076182 4.943340 4.891687 14 C 3.252447 4.858030 5.045779 1.331745 2.097412 15 H 3.574116 4.943340 4.891687 2.114204 3.076182 16 H 4.165274 5.830233 6.080535 2.117234 2.446716 11 12 13 14 15 11 C 0.000000 12 H 1.085304 0.000000 13 H 1.086822 1.846590 0.000000 14 C 5.976396 6.902154 6.169976 0.000000 15 H 6.169976 6.995726 6.540815 1.086822 0.000000 16 H 6.902154 7.868793 6.995726 1.085304 1.846590 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 -0.754266 0.172927 -0.103663 2 1 0 -0.892284 1.239356 0.118379 3 1 0 -1.358798 -0.398540 0.611286 4 6 0 0.754266 -0.172927 0.103663 5 1 0 1.358798 0.398540 -0.611286 6 1 0 0.892284 -1.239356 -0.118379 7 6 0 -1.203538 -0.128385 -1.514162 8 1 0 -0.721711 0.459099 -2.295331 9 6 0 1.203538 0.128385 1.514162 10 1 0 0.721711 -0.459099 2.295331 11 6 0 -2.101016 -1.055246 -1.844319 12 1 0 -2.378154 -1.245341 -2.876280 13 1 0 -2.598923 -1.659085 -1.090231 14 6 0 2.101016 1.055246 1.844319 15 1 0 2.598923 1.659085 1.090231 16 1 0 2.378154 1.245341 2.876280 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6721798 1.3480675 1.3304602 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (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 -- -10.12425 -10.12413 -10.12312 -10.12233 -10.11182 Alpha occ. eigenvalues -- -10.11182 -0.81141 -0.77302 -0.71316 -0.63283 Alpha occ. eigenvalues -- -0.55668 -0.54821 -0.48018 -0.46329 -0.44481 Alpha occ. eigenvalues -- -0.40558 -0.40385 -0.38255 -0.35185 -0.33891 Alpha occ. eigenvalues -- -0.32940 -0.26346 -0.24853 Alpha virt. eigenvalues -- 0.02144 0.03290 0.13148 0.13209 0.14947 Alpha virt. eigenvalues -- 0.16359 0.17447 0.18151 0.20757 0.20861 Alpha virt. eigenvalues -- 0.21081 0.22321 0.25609 0.33077 0.33778 Alpha virt. eigenvalues -- 0.41546 0.41865 0.64711 0.67382 0.69827 Alpha virt. eigenvalues -- 0.71444 0.73599 0.73767 0.74297 0.76052 Alpha virt. eigenvalues -- 0.82392 0.83173 0.84560 0.84641 0.85961 Alpha virt. eigenvalues -- 0.89846 0.95523 0.97992 1.00877 1.02349 Alpha virt. eigenvalues -- 1.06580 1.06983 1.08390 1.08913 1.12578 Alpha virt. eigenvalues -- 1.12747 1.15258 1.35796 1.39573 1.44858 Alpha virt. eigenvalues -- 1.49420 1.54041 1.71140 1.88448 1.95045 Alpha virt. eigenvalues -- 2.24689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.415420 0.362161 0.370301 0.249259 -0.042015 -0.046570 2 H 0.362161 0.540308 -0.027348 -0.046570 -0.002345 0.004067 3 H 0.370301 -0.027348 0.541207 -0.042015 0.003517 -0.002345 4 C 0.249259 -0.046570 -0.042015 5.415420 0.370301 0.362161 5 H -0.042015 -0.002345 0.003517 0.370301 0.541207 -0.027348 6 H -0.046570 0.004067 -0.002345 0.362161 -0.027348 0.540308 7 C 0.301133 -0.040405 -0.044380 -0.067649 -0.000432 0.000659 8 H -0.048949 -0.001229 0.003242 -0.000492 0.002755 0.000023 9 C -0.067649 0.000659 -0.000432 0.301133 -0.044380 -0.040405 10 H -0.000492 0.000023 0.002755 -0.048949 0.003242 -0.001229 11 C -0.073053 0.001514 -0.002106 0.000510 0.000071 0.001348 12 H 0.003592 -0.000088 0.000030 -0.000078 0.000001 -0.000020 13 H -0.006053 0.000077 0.004889 0.000092 0.000010 0.000070 14 C 0.000510 0.001348 0.000071 -0.073053 -0.002106 0.001514 15 H 0.000092 0.000070 0.000010 -0.006053 0.004889 0.000077 16 H -0.000078 -0.000020 0.000001 0.003592 0.000030 -0.000088 7 8 9 10 11 12 1 C 0.301133 -0.048949 -0.067649 -0.000492 -0.073053 0.003592 2 H -0.040405 -0.001229 0.000659 0.000023 0.001514 -0.000088 3 H -0.044380 0.003242 -0.000432 0.002755 -0.002106 0.000030 4 C -0.067649 -0.000492 0.301133 -0.048949 0.000510 -0.000078 5 H -0.000432 0.002755 -0.044380 0.003242 0.000071 0.000001 6 H 0.000659 0.000023 -0.040405 -0.001229 0.001348 -0.000020 7 C 5.139139 0.382983 0.003999 -0.000013 0.567616 -0.043698 8 H 0.382983 0.527321 -0.000013 0.000001 -0.045592 -0.004597 9 C 0.003999 -0.000013 5.139139 0.382983 -0.000049 0.000001 10 H -0.000013 0.000001 0.382983 0.527321 0.000001 0.000000 11 C 0.567616 -0.045592 -0.000049 0.000001 5.165110 0.378419 12 H -0.043698 -0.004597 0.000001 0.000000 0.378419 0.514029 13 H -0.050526 0.003551 -0.000003 0.000000 0.382110 -0.030299 14 C -0.000049 0.000001 0.567616 -0.045592 0.000000 0.000000 15 H -0.000003 0.000000 -0.050526 0.003551 0.000000 0.000000 16 H 0.000001 0.000000 -0.043698 -0.004597 0.000000 0.000000 13 14 15 16 1 C -0.006053 0.000510 0.000092 -0.000078 2 H 0.000077 0.001348 0.000070 -0.000020 3 H 0.004889 0.000071 0.000010 0.000001 4 C 0.000092 -0.073053 -0.006053 0.003592 5 H 0.000010 -0.002106 0.004889 0.000030 6 H 0.000070 0.001514 0.000077 -0.000088 7 C -0.050526 -0.000049 -0.000003 0.000001 8 H 0.003551 0.000001 0.000000 0.000000 9 C -0.000003 0.567616 -0.050526 -0.043698 10 H 0.000000 -0.045592 0.003551 -0.004597 11 C 0.382110 0.000000 0.000000 0.000000 12 H -0.030299 0.000000 0.000000 0.000000 13 H 0.518283 0.000000 0.000000 0.000000 14 C 0.000000 5.165110 0.382110 0.378419 15 H 0.000000 0.382110 0.518283 -0.030299 16 H 0.000000 0.378419 -0.030299 0.514029 Mulliken atomic charges: 1 1 C -0.417608 2 H 0.207778 3 H 0.192602 4 C -0.417608 5 H 0.192602 6 H 0.207778 7 C -0.148375 8 H 0.180995 9 C -0.148375 10 H 0.180995 11 C -0.375900 12 H 0.182708 13 H 0.177799 14 C -0.375900 15 H 0.177799 16 H 0.182708 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017228 4 C -0.017228 7 C 0.032620 9 C 0.032620 11 C -0.015392 14 C -0.015392 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 918.9594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9281 YY= -38.4972 ZZ= -36.7341 XY= 2.5127 XZ= -0.5302 YZ= -0.7425 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5416 YY= -0.1107 ZZ= 1.6523 XY= 2.5127 XZ= -0.5302 YZ= -0.7425 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= -601.3570 YYYY= -167.6321 ZZZZ= -483.9666 XXXY= -74.0267 XXXZ= -235.3656 YYYX= -95.8039 YYYZ= -89.5904 ZZZX= -203.5069 ZZZY= -80.0571 XXYY= -111.9476 XXZZ= -176.9914 YYZZ= -116.4447 XXYZ= -14.7340 YYXZ= -72.9201 ZZXY= -20.2745 N-N= 2.115919301923D+02 E-N=-9.622867811147D+02 KE= 2.311848135999D+02 Symmetry AG KE= 1.171290072494D+02 Symmetry AU KE= 1.140558063505D+02 1|1|UNPC-CHWS-LAP10|FOpt|RB3LYP|3-21G*|C6H10|CG507|13-Feb-2011|0||# op t b3lyp/3-21g* geom=connectivity||Anti opt2 new||0,1|C,-2.1842471387,1 .0735577965,1.1541374274|H,-2.3222655725,2.1399868174,1.3761791858|H,- 2.7887794965,0.5020908983,1.8690862823|C,-0.6757153965,0.7277047644,1. 3614625709|H,-0.0711830387,1.2991716625,0.646513716|H,-0.5376969627,-0 .3387242566,1.1394208125|C,-2.6335190046,0.7722463003,-0.2563617696|H, -2.1516919338,1.3597300458,-1.0375314872|C,-0.2264435306,1.0290162606, 2.7719617679|H,-0.7082706014,0.4415325151,3.5531314854|C,-3.5309977114 ,-0.1546148241,-0.5865191226|H,-3.8081354726,-0.3447095091,-1.61847982 86|H,-4.0289040857,-0.7584533907,0.1675693939|C,0.6710351761,1.9558773 849,3.1021191208|H,1.1689415505,2.5597159516,2.3480306043|H,0.94817293 74,2.14597207,4.1340798268||Version=IA32W-G09RevB.01|State=1-AG|HF=-23 3.3363317|RMSD=2.967e-009|RMSF=5.367e-006|Dipole=0.,0.,0.|Quadrupole=- 1.1461505,-0.0823256,1.2284761,1.8681449,-0.3941602,-0.5520321|PG=CI [ X(C6H10)]||@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 4 minutes 57.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 13 15:28:37 2011.