Entering Link 1 = C:\G09W\l1.exe PID= 4168. 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 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Gauche\lkr_g auche3v2.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=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=1,6=6,7=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; ----------------------- Gauche 3v2 optimisation ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70278 0.95809 -0.26251 C 0.65976 0.9165 0.48203 H -0.53614 1.32588 -1.27192 H -1.36264 1.65952 0.23593 H 1.01012 1.93648 0.61547 H 0.51559 0.4831 1.46471 C -1.35249 -0.40214 -0.31705 C -2.53789 -0.68344 0.18131 H -0.77275 -1.17424 -0.78987 H -2.95481 -1.67106 0.12529 H -3.14294 0.06144 0.66534 C 1.69711 0.13549 -0.2872 C 2.2758 -0.96983 0.13293 H 1.95587 0.53949 -1.25172 H 3.00742 -1.48632 -0.45891 H 2.04324 -1.40232 1.08862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 estimate D2E/DX2 ! ! R2 R(1,3) 1.0872 estimate D2E/DX2 ! ! R3 R(1,4) 1.0844 estimate D2E/DX2 ! ! R4 R(1,7) 1.5084 estimate D2E/DX2 ! ! R5 R(2,5) 1.0867 estimate D2E/DX2 ! ! R6 R(2,6) 1.0836 estimate D2E/DX2 ! ! R7 R(2,12) 1.5092 estimate D2E/DX2 ! ! R8 R(7,8) 1.3163 estimate D2E/DX2 ! ! R9 R(7,9) 1.0751 estimate D2E/DX2 ! ! R10 R(8,10) 1.0735 estimate D2E/DX2 ! ! R11 R(8,11) 1.0748 estimate D2E/DX2 ! ! R12 R(12,13) 1.3165 estimate D2E/DX2 ! ! R13 R(12,14) 1.0773 estimate D2E/DX2 ! ! R14 R(13,15) 1.0735 estimate D2E/DX2 ! ! R15 R(13,16) 1.0745 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.6416 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3168 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.7788 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.5315 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.7253 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.7446 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.4543 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.1885 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.869 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.8754 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.0687 estimate D2E/DX2 ! ! A12 A(6,2,12) 110.2836 estimate D2E/DX2 ! ! A13 A(1,7,8) 124.5344 estimate D2E/DX2 ! ! A14 A(1,7,9) 115.5478 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.9113 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.7763 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.9617 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.262 estimate D2E/DX2 ! ! A19 A(2,12,13) 125.0272 estimate D2E/DX2 ! ! A20 A(2,12,14) 115.3009 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6711 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8447 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.7805 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3745 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 66.797 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -175.8961 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -53.5383 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -50.2758 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 67.0312 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -170.611 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -171.9807 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -54.6737 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 67.684 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 120.8644 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -58.2027 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -118.5431 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 62.3899 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -0.5938 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -179.6608 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -117.1906 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 62.4783 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 122.8333 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -57.4978 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 4.5395 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -175.7917 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.4426 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.6449 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.4137 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.6738 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 179.8453 estimate D2E/DX2 ! ! D27 D(2,12,13,16) -0.3394 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.1899 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9948 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 -0.702785 0.958092 -0.262507 2 6 0 0.659764 0.916504 0.482033 3 1 0 -0.536137 1.325877 -1.271921 4 1 0 -1.362641 1.659518 0.235930 5 1 0 1.010123 1.936481 0.615466 6 1 0 0.515590 0.483096 1.464707 7 6 0 -1.352492 -0.402142 -0.317050 8 6 0 -2.537893 -0.683437 0.181311 9 1 0 -0.772755 -1.174243 -0.789872 10 1 0 -2.954810 -1.671062 0.125287 11 1 0 -3.142943 0.061442 0.665337 12 6 0 1.697112 0.135486 -0.287200 13 6 0 2.275800 -0.969829 0.132926 14 1 0 1.955874 0.539488 -1.251722 15 1 0 3.007415 -1.486321 -0.458913 16 1 0 2.043243 -1.402323 1.088616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553258 0.000000 3 H 1.087177 2.161971 0.000000 4 H 1.084365 2.168584 1.751582 0.000000 5 H 2.159198 1.086696 2.515151 2.418835 0.000000 6 H 2.166409 1.083641 3.050499 2.534090 1.754452 7 C 1.508420 2.535061 2.136414 2.134557 3.452636 8 C 2.501842 3.588211 3.186888 2.621763 4.431803 9 H 2.197695 2.835679 2.557139 3.070902 3.851004 10 H 3.483454 4.459586 4.096805 3.693238 5.382874 11 H 2.760298 3.901963 3.485284 2.430579 4.556996 12 C 2.537084 1.509238 2.715531 3.458096 2.128460 13 C 3.570044 2.508326 3.892409 4.490248 3.206465 14 H 2.867445 2.197259 2.613223 3.805275 2.516431 15 H 4.447394 3.488612 4.596325 5.429226 4.105976 16 H 3.864940 2.767475 4.434908 4.658539 3.526871 6 7 8 9 10 6 H 0.000000 7 C 2.729109 0.000000 8 C 3.511647 1.316308 0.000000 9 H 3.080541 1.075079 2.073596 0.000000 10 H 4.298618 2.091230 1.073481 2.417790 0.000000 11 H 3.768507 2.094208 1.074808 3.043410 1.824450 12 C 2.141496 3.096776 4.338825 2.840477 5.007408 13 C 2.642531 3.699899 4.822448 3.191713 5.277411 14 H 3.075156 3.564487 4.872686 3.255088 5.558552 15 H 3.713234 4.494926 5.639588 3.807442 5.993625 16 H 2.455600 3.808842 4.725125 3.392725 5.097132 11 12 13 14 15 11 H 0.000000 12 C 4.933451 0.000000 13 C 5.541638 1.316475 0.000000 14 H 5.468234 1.077255 2.073075 0.000000 15 H 6.440995 2.092041 1.073451 2.416234 0.000000 16 H 5.405395 2.092255 1.074466 3.042276 1.825248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702785 0.958092 -0.262507 2 6 0 0.659764 0.916504 0.482033 3 1 0 -0.536137 1.325877 -1.271921 4 1 0 -1.362641 1.659518 0.235930 5 1 0 1.010123 1.936481 0.615466 6 1 0 0.515590 0.483096 1.464707 7 6 0 -1.352492 -0.402142 -0.317050 8 6 0 -2.537893 -0.683437 0.181311 9 1 0 -0.772755 -1.174243 -0.789872 10 1 0 -2.954810 -1.671062 0.125287 11 1 0 -3.142943 0.061442 0.665337 12 6 0 1.697112 0.135486 -0.287200 13 6 0 2.275800 -0.969829 0.132926 14 1 0 1.955874 0.539488 -1.251722 15 1 0 3.007415 -1.486321 -0.458913 16 1 0 2.043243 -1.402323 1.088616 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0076772 1.9301889 1.6595501 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6637362105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609142645 A.U. after 13 cycles Convg = 0.6914D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18375 -10.18344 -10.18310 -10.17806 -10.17102 Alpha occ. eigenvalues -- -10.16750 -0.81075 -0.76793 -0.71254 -0.63089 Alpha occ. eigenvalues -- -0.56117 -0.54629 -0.47254 -0.46008 -0.43076 Alpha occ. eigenvalues -- -0.42870 -0.39132 -0.36967 -0.36083 -0.33496 Alpha occ. eigenvalues -- -0.32699 -0.26018 -0.24719 Alpha virt. eigenvalues -- 0.02289 0.03389 0.11778 0.13007 0.13412 Alpha virt. eigenvalues -- 0.13828 0.15497 0.17745 0.18532 0.19424 Alpha virt. eigenvalues -- 0.19712 0.20486 0.23478 0.29616 0.30829 Alpha virt. eigenvalues -- 0.37471 0.38058 0.49147 0.49636 0.52749 Alpha virt. eigenvalues -- 0.53629 0.55805 0.58052 0.61914 0.63037 Alpha virt. eigenvalues -- 0.64235 0.66513 0.68012 0.69391 0.70684 Alpha virt. eigenvalues -- 0.72681 0.76249 0.84179 0.85551 0.86411 Alpha virt. eigenvalues -- 0.87218 0.89829 0.90785 0.93345 0.94105 Alpha virt. eigenvalues -- 0.94858 0.98075 0.99095 1.00412 1.07897 Alpha virt. eigenvalues -- 1.14623 1.15598 1.24296 1.28951 1.39073 Alpha virt. eigenvalues -- 1.42141 1.48835 1.51407 1.57835 1.63379 Alpha virt. eigenvalues -- 1.68713 1.71516 1.81145 1.85458 1.87403 Alpha virt. eigenvalues -- 1.89779 1.96321 1.99664 2.00360 2.06602 Alpha virt. eigenvalues -- 2.10226 2.19122 2.20766 2.25227 2.25892 Alpha virt. eigenvalues -- 2.35240 2.38456 2.44550 2.50471 2.51711 Alpha virt. eigenvalues -- 2.58186 2.62383 2.79506 2.80845 2.89538 Alpha virt. eigenvalues -- 2.91164 4.12435 4.14806 4.19064 4.34165 Alpha virt. eigenvalues -- 4.42719 4.50698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064332 0.346134 0.367100 0.364092 -0.036944 -0.036826 2 C 0.346134 5.050815 -0.045318 -0.029126 0.360653 0.367781 3 H 0.367100 -0.045318 0.601707 -0.034808 -0.001910 0.005883 4 H 0.364092 -0.029126 -0.034808 0.594726 -0.003790 -0.002010 5 H -0.036944 0.360653 -0.001910 -0.003790 0.600814 -0.033934 6 H -0.036826 0.367781 0.005883 -0.002010 -0.033934 0.585854 7 C 0.398321 -0.047680 -0.035593 -0.039352 0.005492 -0.002365 8 C -0.034995 -0.001640 0.000529 -0.006397 -0.000020 0.001736 9 H -0.059336 -0.003633 -0.001229 0.005615 0.000070 0.000063 10 H 0.005517 -0.000131 -0.000234 0.000043 0.000004 -0.000062 11 H -0.013636 0.000169 0.000220 0.007404 -0.000019 0.000071 12 C -0.047646 0.403857 -0.005784 0.004438 -0.033337 -0.038791 13 C -0.002057 -0.035701 0.000288 -0.000089 0.001385 -0.006640 14 H -0.001327 -0.058915 0.004517 -0.000072 -0.002279 0.005509 15 H -0.000137 0.005513 0.000003 0.000004 -0.000230 0.000056 16 H 0.000264 -0.013598 0.000030 -0.000010 0.000179 0.006953 7 8 9 10 11 12 1 C 0.398321 -0.034995 -0.059336 0.005517 -0.013636 -0.047646 2 C -0.047680 -0.001640 -0.003633 -0.000131 0.000169 0.403857 3 H -0.035593 0.000529 -0.001229 -0.000234 0.000220 -0.005784 4 H -0.039352 -0.006397 0.005615 0.000043 0.007404 0.004438 5 H 0.005492 -0.000020 0.000070 0.000004 -0.000019 -0.033337 6 H -0.002365 0.001736 0.000063 -0.000062 0.000071 -0.038791 7 C 4.759313 0.696098 0.368316 -0.026526 -0.034573 -0.004698 8 C 0.696098 4.997306 -0.046919 0.368019 0.369149 0.000240 9 H 0.368316 -0.046919 0.593129 -0.008497 0.006398 0.008768 10 H -0.026526 0.368019 -0.008497 0.571586 -0.046152 0.000003 11 H -0.034573 0.369149 0.006398 -0.046152 0.578655 0.000010 12 C -0.004698 0.000240 0.008768 0.000003 0.000010 4.755233 13 C 0.000252 0.000183 0.002921 0.000003 -0.000002 0.694981 14 H -0.000468 -0.000012 0.000161 0.000000 0.000000 0.368516 15 H -0.000036 0.000001 0.000047 0.000000 0.000000 -0.025163 16 H 0.000060 -0.000015 0.000088 0.000000 0.000000 -0.034598 13 14 15 16 1 C -0.002057 -0.001327 -0.000137 0.000264 2 C -0.035701 -0.058915 0.005513 -0.013598 3 H 0.000288 0.004517 0.000003 0.000030 4 H -0.000089 -0.000072 0.000004 -0.000010 5 H 0.001385 -0.002279 -0.000230 0.000179 6 H -0.006640 0.005509 0.000056 0.006953 7 C 0.000252 -0.000468 -0.000036 0.000060 8 C 0.000183 -0.000012 0.000001 -0.000015 9 H 0.002921 0.000161 0.000047 0.000088 10 H 0.000003 0.000000 0.000000 0.000000 11 H -0.000002 0.000000 0.000000 0.000000 12 C 0.694981 0.368516 -0.025163 -0.034598 13 C 4.994779 -0.049101 0.365885 0.370990 14 H -0.049101 0.612296 -0.009057 0.006637 15 H 0.365885 -0.009057 0.571039 -0.045460 16 H 0.370990 0.006637 -0.045460 0.570925 Mulliken atomic charges: 1 1 C -0.312858 2 C -0.299180 3 H 0.144600 4 H 0.139334 5 H 0.143863 6 H 0.146720 7 C -0.036562 8 C -0.343263 9 H 0.134037 10 H 0.136428 11 H 0.132306 12 C -0.046030 13 C -0.338077 14 H 0.123595 15 H 0.137534 16 H 0.137554 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028924 2 C -0.008596 7 C 0.097475 8 C -0.074529 12 C 0.077565 13 C -0.062989 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 769.8637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1665 Y= 0.3534 Z= -0.0789 Tot= 0.3985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0782 YY= -36.6568 ZZ= -38.0408 XY= -0.6057 XZ= -1.6761 YZ= -0.1265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1530 YY= 1.2685 ZZ= -0.1155 XY= -0.6057 XZ= -1.6761 YZ= -0.1265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8487 YYY= -0.1063 ZZZ= -0.2196 XYY= -0.1622 XXY= -3.5141 XXZ= 0.5109 XZZ= 3.2190 YZZ= 0.7196 YYZ= 0.0074 XYZ= -1.4416 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.9960 YYYY= -213.7105 ZZZZ= -91.1883 XXXY= -8.4213 XXXZ= -23.9133 YYYX= 3.4393 YYYZ= 1.1497 ZZZX= -1.3441 ZZZY= -2.0992 XXYY= -149.1272 XXZZ= -142.7457 YYZZ= -51.2145 XXYZ= 1.4427 YYXZ= 0.2740 ZZXY= -2.7079 N-N= 2.176637362105D+02 E-N=-9.775634301766D+02 KE= 2.325028957080D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.004453812 -0.010893925 0.006672820 2 6 -0.001396707 -0.004645218 -0.013248941 3 1 0.001065204 0.003631421 -0.007647542 4 1 -0.005201618 0.005631379 0.003050540 5 1 0.002349402 0.007891547 0.001621683 6 1 -0.000444153 -0.002811814 0.007868819 7 6 0.012409198 0.014957076 -0.004305406 8 6 -0.010231857 -0.003749777 0.004019053 9 1 0.005341183 -0.007806995 -0.004533173 10 1 -0.004106312 -0.009182600 -0.000378674 11 1 -0.005576424 0.006999299 0.004454311 12 6 -0.011831198 0.015292999 0.005816678 13 6 0.005909949 -0.009871399 0.002426317 14 1 0.002552820 0.003488807 -0.009326532 15 1 0.006852244 -0.005000047 -0.005379462 16 1 -0.002145542 -0.003930753 0.008889508 ------------------------------------------------------------------- Cartesian Forces: Max 0.015292999 RMS 0.007008099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022347681 RMS 0.005361312 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00644 0.00655 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05425 0.05439 0.09173 0.09179 Eigenvalues --- 0.12728 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27376 0.31427 0.31510 Eigenvalues --- 0.35141 0.35197 0.35472 0.35558 0.36328 Eigenvalues --- 0.36595 0.36629 0.36671 0.36794 0.36797 Eigenvalues --- 0.62818 0.62860 RFO step: Lambda=-4.38607122D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03801374 RMS(Int)= 0.00020078 Iteration 2 RMS(Cart)= 0.00033606 RMS(Int)= 0.00002507 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93523 0.00097 0.00000 0.00350 0.00350 2.93874 R2 2.05447 0.00849 0.00000 0.02387 0.02387 2.07834 R3 2.04915 0.00821 0.00000 0.02286 0.02286 2.07202 R4 2.85050 -0.00014 0.00000 -0.00042 -0.00042 2.85008 R5 2.05356 0.00836 0.00000 0.02347 0.02347 2.07703 R6 2.04778 0.00832 0.00000 0.02311 0.02311 2.07090 R7 2.85205 -0.00031 0.00000 -0.00098 -0.00098 2.85107 R8 2.48746 0.02226 0.00000 0.03517 0.03517 2.52263 R9 2.03161 0.01048 0.00000 0.02830 0.02830 2.05991 R10 2.02859 0.01006 0.00000 0.02703 0.02703 2.05561 R11 2.03109 0.00999 0.00000 0.02696 0.02696 2.05805 R12 2.48778 0.02235 0.00000 0.03533 0.03533 2.52311 R13 2.03572 0.01027 0.00000 0.02794 0.02794 2.06365 R14 2.02853 0.01004 0.00000 0.02696 0.02696 2.05549 R15 2.03045 0.00995 0.00000 0.02682 0.02682 2.05727 A1 1.89615 -0.00131 0.00000 -0.00530 -0.00536 1.89080 A2 1.90794 -0.00083 0.00000 -0.00151 -0.00155 1.90638 A3 1.95091 0.00428 0.00000 0.02235 0.02230 1.97321 A4 1.87678 0.00008 0.00000 -0.01084 -0.01088 1.86589 A5 1.91507 -0.00095 0.00000 -0.00133 -0.00136 1.91371 A6 1.91540 -0.00142 0.00000 -0.00464 -0.00470 1.91070 A7 1.89289 -0.00153 0.00000 -0.00801 -0.00802 1.88487 A8 1.90570 -0.00053 0.00000 0.00199 0.00193 1.90763 A9 1.95248 0.00427 0.00000 0.02213 0.02209 1.97457 A10 1.88278 0.00013 0.00000 -0.00993 -0.00996 1.87282 A11 1.90361 -0.00089 0.00000 -0.00239 -0.00238 1.90123 A12 1.92481 -0.00159 0.00000 -0.00500 -0.00512 1.91969 A13 2.17354 0.00129 0.00000 0.00575 0.00575 2.17929 A14 2.01669 -0.00021 0.00000 -0.00026 -0.00026 2.01643 A15 2.09285 -0.00108 0.00000 -0.00550 -0.00550 2.08735 A16 2.12540 0.00041 0.00000 0.00247 0.00247 2.12787 A17 2.12863 -0.00030 0.00000 -0.00180 -0.00180 2.12683 A18 2.02915 -0.00011 0.00000 -0.00067 -0.00067 2.02849 A19 2.18214 0.00175 0.00000 0.00778 0.00778 2.18992 A20 2.01238 -0.00052 0.00000 -0.00176 -0.00176 2.01062 A21 2.08865 -0.00123 0.00000 -0.00604 -0.00604 2.08262 A22 2.12659 0.00035 0.00000 0.00213 0.00213 2.12873 A23 2.12547 -0.00023 0.00000 -0.00142 -0.00142 2.12405 A24 2.03112 -0.00012 0.00000 -0.00071 -0.00071 2.03041 D1 1.16583 -0.00008 0.00000 -0.00244 -0.00244 1.16338 D2 -3.06997 -0.00108 0.00000 -0.01772 -0.01774 -3.08770 D3 -0.93442 -0.00062 0.00000 -0.00793 -0.00788 -0.94230 D4 -0.87748 0.00103 0.00000 0.01439 0.01439 -0.86309 D5 1.16992 0.00003 0.00000 -0.00089 -0.00091 1.16901 D6 -2.97772 0.00049 0.00000 0.00890 0.00895 -2.96878 D7 -3.00163 0.00057 0.00000 0.00656 0.00654 -2.99509 D8 -0.95424 -0.00043 0.00000 -0.00872 -0.00876 -0.96299 D9 1.18131 0.00003 0.00000 0.00107 0.00110 1.18241 D10 2.10948 0.00010 0.00000 0.00062 0.00060 2.11008 D11 -1.01583 0.00012 0.00000 0.00152 0.00150 -1.01433 D12 -2.06897 0.00059 0.00000 0.00763 0.00764 -2.06133 D13 1.08891 0.00062 0.00000 0.00853 0.00854 1.09745 D14 -0.01036 -0.00072 0.00000 -0.00914 -0.00914 -0.01950 D15 -3.13567 -0.00070 0.00000 -0.00824 -0.00824 3.13928 D16 -2.04536 -0.00038 0.00000 -0.01147 -0.01145 -2.05681 D17 1.09045 -0.00043 0.00000 -0.01384 -0.01383 1.07662 D18 2.14385 -0.00057 0.00000 -0.01384 -0.01384 2.13001 D19 -1.00353 -0.00063 0.00000 -0.01622 -0.01622 -1.01974 D20 0.07923 0.00075 0.00000 0.00268 0.00266 0.08189 D21 -3.06814 0.00070 0.00000 0.00030 0.00028 -3.06786 D22 -3.13186 0.00003 0.00000 0.00105 0.00105 -3.13081 D23 0.01126 0.00004 0.00000 0.00135 0.00135 0.01261 D24 -0.00722 0.00002 0.00000 0.00017 0.00017 -0.00705 D25 3.13590 0.00003 0.00000 0.00047 0.00047 3.13637 D26 3.13889 -0.00004 0.00000 -0.00162 -0.00161 3.13728 D27 -0.00592 -0.00008 0.00000 -0.00273 -0.00273 -0.00865 D28 0.00331 0.00001 0.00000 0.00084 0.00084 0.00415 D29 -3.14150 -0.00003 0.00000 -0.00028 -0.00028 3.14141 Item Value Threshold Converged? Maximum Force 0.022348 0.000450 NO RMS Force 0.005361 0.000300 NO Maximum Displacement 0.136303 0.001800 NO RMS Displacement 0.038155 0.001200 NO Predicted change in Energy=-2.220813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707549 0.947633 -0.258349 2 6 0 0.664567 0.906345 0.472380 3 1 0 -0.546060 1.331811 -1.276144 4 1 0 -1.366533 1.660833 0.250883 5 1 0 1.008226 1.941483 0.608191 6 1 0 0.530586 0.473784 1.470315 7 6 0 -1.381537 -0.399892 -0.325961 8 6 0 -2.584982 -0.677453 0.180687 9 1 0 -0.809969 -1.186952 -0.817969 10 1 0 -3.022210 -1.671199 0.113041 11 1 0 -3.185313 0.079209 0.683827 12 6 0 1.717267 0.136640 -0.286311 13 6 0 2.329222 -0.969281 0.143957 14 1 0 1.971134 0.540663 -1.268586 15 1 0 3.079544 -1.481918 -0.453836 16 1 0 2.106075 -1.405080 1.116308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555112 0.000000 3 H 1.099808 2.168865 0.000000 4 H 1.096463 2.177999 1.764438 0.000000 5 H 2.163911 1.099116 2.517583 2.417832 0.000000 6 H 2.178484 1.095871 3.072201 2.548561 1.767919 7 C 1.508196 2.555415 2.144683 2.139991 3.473563 8 C 2.521589 3.626716 3.211962 2.637637 4.466848 9 H 2.209099 2.867255 2.573663 3.092263 3.889328 10 H 3.514807 4.512780 4.132701 3.723265 5.435168 11 H 2.789475 3.943405 3.517976 2.448864 4.589069 12 C 2.556995 1.508720 2.744240 3.481604 2.135494 13 C 3.613639 2.529212 3.947019 4.537350 3.230029 14 H 2.891634 2.207216 2.638606 3.834526 2.532149 15 H 4.503666 3.520482 4.662431 5.490092 4.139799 16 H 3.916813 2.799156 4.499802 4.712514 3.558502 6 7 8 9 10 6 H 0.000000 7 C 2.765164 0.000000 8 C 3.563040 1.334921 0.000000 9 H 3.129117 1.090057 2.099422 0.000000 10 H 4.366406 2.121498 1.087784 2.448526 0.000000 11 H 3.818659 2.121985 1.089075 3.082339 1.848331 12 C 2.146535 3.145158 4.403428 2.901978 5.088261 13 C 2.660216 3.783485 4.922999 3.290472 5.397358 14 H 3.095356 3.607435 4.933801 3.304882 5.633356 15 H 3.744905 4.592207 5.756443 3.917640 6.130952 16 H 2.477420 3.905634 4.838475 3.506040 5.232272 11 12 13 14 15 11 H 0.000000 12 C 4.997975 0.000000 13 C 5.639228 1.335170 0.000000 14 H 5.532974 1.092038 2.098436 0.000000 15 H 6.555900 2.122167 1.087721 2.446063 0.000000 16 H 5.512616 2.120239 1.088661 3.080884 1.849027 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709598 0.948214 -0.253732 2 6 0 0.664109 0.907360 0.474027 3 1 0 -0.550949 1.335708 -1.270716 4 1 0 -1.368867 1.658655 0.258976 5 1 0 1.006096 1.942739 0.612193 6 1 0 0.533018 0.471593 1.470951 7 6 0 -1.381182 -0.400378 -0.323941 8 6 0 -2.583046 -0.681714 0.184376 9 1 0 -0.809155 -1.184896 -0.819462 10 1 0 -3.018539 -1.676081 0.114690 11 1 0 -3.183757 0.072318 0.690999 12 6 0 1.716680 0.141896 -0.289122 13 6 0 2.331613 -0.964133 0.136598 14 1 0 1.967743 0.549305 -1.270719 15 1 0 3.081656 -1.473578 -0.464266 16 1 0 2.111308 -1.403230 1.108114 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0448972 1.8628393 1.6129715 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5311734859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611259222 A.U. after 12 cycles Convg = 0.4165D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000625979 -0.002611010 0.001976151 2 6 -0.000332945 -0.001547996 -0.002816498 3 1 -0.000140440 0.000434333 -0.000517182 4 1 0.000087971 0.000550529 -0.000010337 5 1 -0.000085009 0.000429970 0.000303242 6 1 0.000077954 0.000162999 0.000600025 7 6 -0.000232604 0.002069405 0.000393435 8 6 0.000973829 -0.000355607 -0.000530702 9 1 -0.000417684 -0.000585551 0.000151755 10 1 0.000371787 0.000413686 -0.000220313 11 1 0.000440501 0.000038883 -0.000148937 12 6 -0.001070829 -0.000040698 0.001913268 13 6 -0.000203872 0.000821464 -0.000772318 14 1 0.000405802 -0.000641590 -0.000229317 15 1 -0.000283545 0.000542470 0.000125951 16 1 -0.000216896 0.000318713 -0.000218220 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816498 RMS 0.000881747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002018240 RMS 0.000606264 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-03 DEPred=-2.22D-03 R= 9.53D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3641D-01 Trust test= 9.53D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00643 0.00655 0.01710 0.01717 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04003 Eigenvalues --- 0.04008 0.05347 0.05399 0.09384 0.09393 Eigenvalues --- 0.12854 0.12884 0.15899 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21776 0.21976 Eigenvalues --- 0.22000 0.22010 0.27316 0.30930 0.31472 Eigenvalues --- 0.34848 0.35181 0.35423 0.35521 0.36322 Eigenvalues --- 0.36564 0.36644 0.36700 0.36795 0.37707 Eigenvalues --- 0.62839 0.66918 RFO step: Lambda=-1.01748151D-04 EMin= 2.29954141D-03 Quartic linear search produced a step of -0.02044. Iteration 1 RMS(Cart)= 0.01804957 RMS(Int)= 0.00012937 Iteration 2 RMS(Cart)= 0.00023457 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93874 -0.00202 -0.00007 -0.00707 -0.00714 2.93159 R2 2.07834 0.00061 -0.00049 0.00270 0.00221 2.08055 R3 2.07202 0.00030 -0.00047 0.00179 0.00132 2.07333 R4 2.85008 -0.00190 0.00001 -0.00592 -0.00592 2.84416 R5 2.07703 0.00042 -0.00048 0.00214 0.00166 2.07869 R6 2.07090 0.00047 -0.00047 0.00227 0.00180 2.07270 R7 2.85107 -0.00188 0.00002 -0.00591 -0.00589 2.84518 R8 2.52263 -0.00198 -0.00072 -0.00160 -0.00231 2.52032 R9 2.05991 0.00014 -0.00058 0.00155 0.00097 2.06088 R10 2.05561 -0.00051 -0.00055 -0.00023 -0.00078 2.05483 R11 2.05805 -0.00029 -0.00055 0.00036 -0.00019 2.05787 R12 2.52311 -0.00200 -0.00072 -0.00162 -0.00234 2.52076 R13 2.06365 0.00006 -0.00057 0.00134 0.00077 2.06442 R14 2.05549 -0.00052 -0.00055 -0.00026 -0.00081 2.05468 R15 2.05727 -0.00028 -0.00055 0.00038 -0.00016 2.05711 A1 1.89080 -0.00001 0.00011 -0.00097 -0.00086 1.88994 A2 1.90638 -0.00033 0.00003 -0.00125 -0.00123 1.90515 A3 1.97321 0.00044 -0.00046 0.00379 0.00333 1.97654 A4 1.86589 -0.00012 0.00022 -0.00409 -0.00387 1.86203 A5 1.91371 -0.00026 0.00003 -0.00198 -0.00195 1.91176 A6 1.91070 0.00024 0.00010 0.00399 0.00408 1.91478 A7 1.88487 -0.00030 0.00016 -0.00267 -0.00251 1.88236 A8 1.90763 0.00011 -0.00004 0.00144 0.00140 1.90903 A9 1.97457 0.00031 -0.00045 0.00316 0.00270 1.97727 A10 1.87282 -0.00015 0.00020 -0.00409 -0.00389 1.86893 A11 1.90123 0.00016 0.00005 0.00173 0.00178 1.90301 A12 1.91969 -0.00015 0.00010 -0.00002 0.00008 1.91978 A13 2.17929 -0.00002 -0.00012 0.00017 0.00005 2.17933 A14 2.01643 0.00074 0.00001 0.00454 0.00454 2.02097 A15 2.08735 -0.00073 0.00011 -0.00468 -0.00456 2.08278 A16 2.12787 -0.00013 -0.00005 -0.00069 -0.00075 2.12712 A17 2.12683 -0.00031 0.00004 -0.00198 -0.00194 2.12489 A18 2.02849 0.00044 0.00001 0.00267 0.00268 2.03117 A19 2.18992 -0.00008 -0.00016 -0.00001 -0.00017 2.18975 A20 2.01062 0.00083 0.00004 0.00497 0.00501 2.01563 A21 2.08262 -0.00076 0.00012 -0.00495 -0.00483 2.07779 A22 2.12873 -0.00019 -0.00004 -0.00109 -0.00113 2.12759 A23 2.12405 -0.00025 0.00003 -0.00160 -0.00158 2.12247 A24 2.03041 0.00044 0.00001 0.00269 0.00270 2.03311 D1 1.16338 0.00000 0.00005 -0.02460 -0.02455 1.13884 D2 -3.08770 -0.00029 0.00036 -0.03015 -0.02979 -3.11749 D3 -0.94230 -0.00018 0.00016 -0.02693 -0.02676 -0.96907 D4 -0.86309 0.00033 -0.00029 -0.01853 -0.01882 -0.88191 D5 1.16901 0.00004 0.00002 -0.02409 -0.02407 1.14494 D6 -2.96878 0.00015 -0.00018 -0.02086 -0.02104 -2.98982 D7 -2.99509 -0.00004 -0.00013 -0.02531 -0.02544 -3.02054 D8 -0.96299 -0.00034 0.00018 -0.03087 -0.03069 -0.99368 D9 1.18241 -0.00023 -0.00002 -0.02764 -0.02766 1.15475 D10 2.11008 0.00004 -0.00001 0.00764 0.00764 2.11772 D11 -1.01433 0.00001 -0.00003 0.00577 0.00574 -1.00859 D12 -2.06133 0.00014 -0.00016 0.00755 0.00740 -2.05393 D13 1.09745 0.00011 -0.00017 0.00567 0.00550 1.10294 D14 -0.01950 -0.00002 0.00019 0.00378 0.00396 -0.01554 D15 3.13928 -0.00005 0.00017 0.00190 0.00206 3.14133 D16 -2.05681 -0.00017 0.00023 -0.01008 -0.00984 -2.06665 D17 1.07662 -0.00015 0.00028 -0.00887 -0.00858 1.06804 D18 2.13001 -0.00010 0.00028 -0.00994 -0.00966 2.12035 D19 -1.01974 -0.00008 0.00033 -0.00873 -0.00840 -1.02814 D20 0.08189 0.00008 -0.00005 -0.00600 -0.00605 0.07584 D21 -3.06786 0.00010 -0.00001 -0.00479 -0.00479 -3.07265 D22 -3.13081 -0.00014 -0.00002 -0.00473 -0.00475 -3.13556 D23 0.01261 -0.00006 -0.00003 -0.00216 -0.00218 0.01043 D24 -0.00705 -0.00010 0.00000 -0.00270 -0.00270 -0.00975 D25 3.13637 -0.00002 -0.00001 -0.00013 -0.00014 3.13623 D26 3.13728 0.00015 0.00003 0.00481 0.00484 -3.14107 D27 -0.00865 0.00007 0.00006 0.00240 0.00245 -0.00620 D28 0.00415 0.00012 -0.00002 0.00351 0.00349 0.00764 D29 3.14141 0.00005 0.00001 0.00110 0.00111 -3.14067 Item Value Threshold Converged? Maximum Force 0.002018 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.057209 0.001800 NO RMS Displacement 0.018027 0.001200 NO Predicted change in Energy=-5.254509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708993 0.951086 -0.247895 2 6 0 0.666785 0.908381 0.467675 3 1 0 -0.558301 1.350680 -1.262670 4 1 0 -1.364975 1.658252 0.274951 5 1 0 1.015225 1.944460 0.590625 6 1 0 0.541054 0.489262 1.473436 7 6 0 -1.377350 -0.394869 -0.331105 8 6 0 -2.577813 -0.682532 0.173757 9 1 0 -0.808366 -1.176874 -0.835160 10 1 0 -3.012950 -1.675529 0.090173 11 1 0 -3.177234 0.066569 0.688936 12 6 0 1.707491 0.126892 -0.289324 13 6 0 2.324247 -0.970422 0.152132 14 1 0 1.953289 0.510389 -1.282272 15 1 0 3.069617 -1.490180 -0.444927 16 1 0 2.110741 -1.388939 1.134096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551331 0.000000 3 H 1.100978 2.165769 0.000000 4 H 1.097161 2.174280 1.763406 0.000000 5 H 2.159360 1.099994 2.502651 2.418040 0.000000 6 H 2.176896 1.096824 3.071954 2.536898 1.766860 7 C 1.505065 2.552450 2.141401 2.140740 3.470802 8 C 2.517734 3.625577 3.205574 2.638274 4.470435 9 H 2.209744 2.867357 2.575622 3.095174 3.886010 10 H 3.510216 4.512156 4.124734 3.723448 5.438839 11 H 2.784283 3.941330 3.509489 2.447268 4.594872 12 C 2.553509 1.505604 2.752976 3.479011 2.134735 13 C 3.612861 2.525203 3.962104 4.531597 3.225267 14 H 2.889965 2.208123 2.648501 3.841016 2.538556 15 H 4.502943 3.515614 4.679848 5.486023 4.133963 16 H 3.916186 2.794066 4.513733 4.701500 3.550642 6 7 8 9 10 6 H 0.000000 7 C 2.778188 0.000000 8 C 3.576255 1.333696 0.000000 9 H 3.150645 1.090571 2.096003 0.000000 10 H 4.385280 2.119611 1.087370 2.442354 0.000000 11 H 3.823581 2.119667 1.088975 3.079051 1.849435 12 C 2.144577 3.128934 4.385595 2.885703 5.067081 13 C 2.656370 3.777116 4.910554 3.290993 5.383929 14 H 3.096575 3.580136 4.906523 3.267033 5.596908 15 H 3.740580 4.581286 5.738338 3.910140 6.108871 16 H 2.471175 3.911747 4.837747 3.527623 5.236804 11 12 13 14 15 11 H 0.000000 12 C 4.982085 0.000000 13 C 5.624038 1.333930 0.000000 14 H 5.514064 1.092443 2.094738 0.000000 15 H 6.536991 2.120029 1.087292 2.439183 0.000000 16 H 5.502667 2.118130 1.088574 3.077510 1.850137 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712297 0.950437 -0.245577 2 6 0 0.666718 0.912702 0.464015 3 1 0 -0.567218 1.349122 -1.261527 4 1 0 -1.368052 1.656377 0.279206 5 1 0 1.012659 1.949957 0.584075 6 1 0 0.546618 0.494553 1.470867 7 6 0 -1.377069 -0.397575 -0.324089 8 6 0 -2.574463 -0.688074 0.186404 9 1 0 -0.808009 -1.178582 -0.829604 10 1 0 -3.007053 -1.682448 0.106032 11 1 0 -3.173814 0.059956 0.703218 12 6 0 1.706385 0.133253 -0.296507 13 6 0 2.328278 -0.961667 0.143685 14 1 0 1.946712 0.516148 -1.291025 15 1 0 3.072545 -1.480038 -0.455949 16 1 0 2.120296 -1.379502 1.127124 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0293458 1.8723886 1.6192836 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7947564501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611319752 A.U. after 11 cycles Convg = 0.3906D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000325066 -0.000638294 0.000414254 2 6 -0.000167319 -0.000200498 -0.000722508 3 1 -0.000105265 0.000152906 -0.000065155 4 1 0.000056044 -0.000011554 -0.000110332 5 1 0.000014760 -0.000002150 0.000175100 6 1 0.000083810 0.000064066 0.000028835 7 6 -0.000088147 0.000477019 -0.000010780 8 6 -0.000174571 -0.000227031 -0.000076705 9 1 -0.000202325 0.000022383 0.000186045 10 1 0.000135970 0.000228695 -0.000028696 11 1 0.000179958 -0.000105313 -0.000055770 12 6 -0.000122148 0.000260909 0.000345710 13 6 0.000234550 -0.000038422 -0.000032512 14 1 0.000042519 -0.000247823 0.000051821 15 1 -0.000186324 0.000174961 0.000092115 16 1 -0.000026580 0.000090148 -0.000191422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722508 RMS 0.000220546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000575849 RMS 0.000157310 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.05D-05 DEPred=-5.25D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 8.33D-02 DXNew= 5.6577D-01 2.5004D-01 Trust test= 1.15D+00 RLast= 8.33D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00262 0.00607 0.00652 0.01702 0.01710 Eigenvalues --- 0.03144 0.03194 0.03195 0.03207 0.03958 Eigenvalues --- 0.04048 0.04884 0.05394 0.09412 0.09467 Eigenvalues --- 0.12763 0.12940 0.14512 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.20725 0.21971 Eigenvalues --- 0.22001 0.22023 0.27761 0.30997 0.31481 Eigenvalues --- 0.34909 0.35186 0.35506 0.35530 0.36341 Eigenvalues --- 0.36635 0.36654 0.36713 0.36795 0.37461 Eigenvalues --- 0.62838 0.66177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.59029276D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18074 -0.18074 Iteration 1 RMS(Cart)= 0.01142156 RMS(Int)= 0.00002430 Iteration 2 RMS(Cart)= 0.00004774 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93159 -0.00023 -0.00129 -0.00071 -0.00200 2.92959 R2 2.08055 0.00010 0.00040 0.00041 0.00081 2.08136 R3 2.07333 -0.00009 0.00024 -0.00021 0.00002 2.07336 R4 2.84416 -0.00029 -0.00107 -0.00088 -0.00195 2.84222 R5 2.07869 0.00002 0.00030 0.00016 0.00046 2.07915 R6 2.07270 -0.00001 0.00033 0.00006 0.00039 2.07308 R7 2.84518 -0.00030 -0.00106 -0.00094 -0.00201 2.84317 R8 2.52032 -0.00017 -0.00042 -0.00002 -0.00043 2.51989 R9 2.06088 -0.00021 0.00018 -0.00052 -0.00035 2.06053 R10 2.05483 -0.00026 -0.00014 -0.00064 -0.00078 2.05405 R11 2.05787 -0.00020 -0.00003 -0.00047 -0.00050 2.05736 R12 2.52076 -0.00022 -0.00042 -0.00011 -0.00053 2.52023 R13 2.06442 -0.00013 0.00014 -0.00026 -0.00012 2.06429 R14 2.05468 -0.00026 -0.00015 -0.00065 -0.00080 2.05389 R15 2.05711 -0.00020 -0.00003 -0.00047 -0.00050 2.05660 A1 1.88994 -0.00012 -0.00015 0.00020 0.00004 1.88998 A2 1.90515 -0.00015 -0.00022 -0.00095 -0.00118 1.90398 A3 1.97654 0.00058 0.00060 0.00373 0.00433 1.98087 A4 1.86203 0.00000 -0.00070 -0.00208 -0.00278 1.85925 A5 1.91176 -0.00013 -0.00035 0.00032 -0.00003 1.91173 A6 1.91478 -0.00020 0.00074 -0.00154 -0.00080 1.91398 A7 1.88236 -0.00012 -0.00045 -0.00060 -0.00106 1.88130 A8 1.90903 -0.00004 0.00025 0.00056 0.00081 1.90985 A9 1.97727 0.00046 0.00049 0.00309 0.00358 1.98085 A10 1.86893 -0.00003 -0.00070 -0.00209 -0.00279 1.86614 A11 1.90301 -0.00012 0.00032 -0.00075 -0.00043 1.90259 A12 1.91978 -0.00017 0.00001 -0.00052 -0.00051 1.91927 A13 2.17933 0.00015 0.00001 0.00087 0.00087 2.18021 A14 2.02097 0.00009 0.00082 0.00069 0.00151 2.02248 A15 2.08278 -0.00025 -0.00082 -0.00155 -0.00237 2.08041 A16 2.12712 -0.00003 -0.00013 -0.00018 -0.00032 2.12680 A17 2.12489 -0.00005 -0.00035 -0.00033 -0.00068 2.12420 A18 2.03117 0.00008 0.00048 0.00052 0.00100 2.03217 A19 2.18975 0.00007 -0.00003 0.00041 0.00037 2.19012 A20 2.01563 0.00018 0.00091 0.00121 0.00211 2.01774 A21 2.07779 -0.00024 -0.00087 -0.00161 -0.00248 2.07530 A22 2.12759 -0.00006 -0.00021 -0.00040 -0.00061 2.12699 A23 2.12247 -0.00002 -0.00028 -0.00012 -0.00040 2.12207 A24 2.03311 0.00008 0.00049 0.00053 0.00101 2.03412 D1 1.13884 -0.00001 -0.00444 0.01032 0.00589 1.14472 D2 -3.11749 -0.00014 -0.00538 0.00782 0.00243 -3.11506 D3 -0.96907 -0.00006 -0.00484 0.00973 0.00489 -0.96417 D4 -0.88191 0.00013 -0.00340 0.01319 0.00979 -0.87213 D5 1.14494 0.00001 -0.00435 0.01068 0.00633 1.15127 D6 -2.98982 0.00008 -0.00380 0.01260 0.00880 -2.98102 D7 -3.02054 0.00011 -0.00460 0.01331 0.00871 -3.01183 D8 -0.99368 -0.00001 -0.00555 0.01080 0.00525 -0.98843 D9 1.15475 0.00006 -0.00500 0.01272 0.00772 1.16247 D10 2.11772 0.00000 0.00138 0.00384 0.00523 2.12295 D11 -1.00859 -0.00001 0.00104 0.00331 0.00435 -1.00424 D12 -2.05393 0.00014 0.00134 0.00683 0.00817 -2.04576 D13 1.10294 0.00014 0.00099 0.00630 0.00730 1.11024 D14 -0.01554 -0.00006 0.00072 0.00361 0.00433 -0.01121 D15 3.14133 -0.00006 0.00037 0.00308 0.00345 -3.13840 D16 -2.06665 -0.00008 -0.00178 -0.00872 -0.01050 -2.07715 D17 1.06804 -0.00007 -0.00155 -0.00833 -0.00988 1.05816 D18 2.12035 -0.00013 -0.00175 -0.00944 -0.01118 2.10916 D19 -1.02814 -0.00013 -0.00152 -0.00905 -0.01057 -1.03871 D20 0.07584 0.00007 -0.00109 -0.00618 -0.00727 0.06857 D21 -3.07265 0.00007 -0.00087 -0.00579 -0.00666 -3.07931 D22 -3.13556 -0.00003 -0.00086 -0.00112 -0.00198 -3.13754 D23 0.01043 -0.00005 -0.00039 -0.00193 -0.00232 0.00810 D24 -0.00975 -0.00002 -0.00049 -0.00055 -0.00104 -0.01080 D25 3.13623 -0.00004 -0.00002 -0.00136 -0.00139 3.13485 D26 -3.14107 0.00001 0.00087 0.00020 0.00107 -3.14000 D27 -0.00620 0.00004 0.00044 0.00159 0.00203 -0.00417 D28 0.00764 0.00000 0.00063 -0.00021 0.00042 0.00806 D29 -3.14067 0.00004 0.00020 0.00118 0.00138 -3.13929 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.037275 0.001800 NO RMS Displacement 0.011404 0.001200 NO Predicted change in Energy=-8.892975D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708950 0.944906 -0.246381 2 6 0 0.666657 0.900948 0.467143 3 1 0 -0.559085 1.344928 -1.261577 4 1 0 -1.361556 1.655599 0.275934 5 1 0 1.012282 1.937627 0.595074 6 1 0 0.542997 0.479249 1.472305 7 6 0 -1.384716 -0.396228 -0.328982 8 6 0 -2.588724 -0.676321 0.171064 9 1 0 -0.820102 -1.183666 -0.829078 10 1 0 -3.029129 -1.666407 0.085941 11 1 0 -3.184808 0.076851 0.683610 12 6 0 1.710654 0.126207 -0.290148 13 6 0 2.338366 -0.964043 0.152517 14 1 0 1.951738 0.506883 -1.285263 15 1 0 3.086376 -1.478077 -0.445428 16 1 0 2.130466 -1.381828 1.135699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550272 0.000000 3 H 1.101408 2.165187 0.000000 4 H 1.097174 2.172488 1.761935 0.000000 5 H 2.157818 1.100239 2.503525 2.411741 0.000000 6 H 2.176716 1.097029 3.072149 2.538194 1.765398 7 C 1.504036 2.554332 2.140800 2.139265 3.470786 8 C 2.517179 3.629455 3.202709 2.637194 4.469872 9 H 2.209686 2.869888 2.578560 3.094454 3.889513 10 H 3.508934 4.516133 4.121293 3.721910 5.438867 11 H 2.783573 3.944588 3.505167 2.445996 4.591938 12 C 2.554734 1.504541 2.753301 3.478212 2.133679 13 C 3.617919 2.524241 3.965631 4.535105 3.220877 14 H 2.889706 2.208540 2.647094 3.838593 2.542690 15 H 4.507213 3.513914 4.682397 5.488569 4.129352 16 H 3.922515 2.792987 4.518386 4.707374 3.544206 6 7 8 9 10 6 H 0.000000 7 C 2.779780 0.000000 8 C 3.582771 1.333467 0.000000 9 H 3.149554 1.090387 2.094208 0.000000 10 H 4.391575 2.118869 1.086955 2.439282 0.000000 11 H 3.831514 2.118839 1.088709 3.077168 1.849430 12 C 2.143433 3.139389 4.397888 2.900162 5.081383 13 C 2.654860 3.796787 4.935519 3.314767 5.413663 14 H 3.096691 3.586364 4.912907 3.278591 5.604678 15 H 3.738663 4.601589 5.764516 3.936297 6.141435 16 H 2.469204 3.933599 4.868163 3.550418 5.272987 11 12 13 14 15 11 H 0.000000 12 C 4.991612 0.000000 13 C 5.645438 1.333649 0.000000 14 H 5.517743 1.092378 2.092921 0.000000 15 H 6.558985 2.119069 1.086871 2.435732 0.000000 16 H 5.530304 2.117417 1.088308 3.075749 1.850133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712618 0.944000 -0.244871 2 6 0 0.666561 0.906440 0.462092 3 1 0 -0.569000 1.341938 -1.261787 4 1 0 -1.365064 1.653839 0.278802 5 1 0 1.009332 1.944586 0.585730 6 1 0 0.549174 0.486886 1.468903 7 6 0 -1.384286 -0.399584 -0.320813 8 6 0 -2.584919 -0.682416 0.185764 9 1 0 -0.819465 -1.186404 -0.821647 10 1 0 -3.022416 -1.674177 0.105275 11 1 0 -3.181034 0.070065 0.699287 12 6 0 1.709471 0.133260 -0.298287 13 6 0 2.342958 -0.953764 0.144084 14 1 0 1.944467 0.512207 -1.295516 15 1 0 3.089785 -1.466820 -0.456177 16 1 0 2.141212 -1.369741 1.129313 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1002831 1.8577268 1.6115324 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7000873468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611327556 A.U. after 10 cycles Convg = 0.2873D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000043652 0.000283582 -0.000029043 2 6 -0.000054036 0.000199310 0.000091170 3 1 -0.000028580 -0.000047272 0.000067217 4 1 -0.000007195 -0.000050404 -0.000010447 5 1 0.000002523 -0.000054907 0.000013832 6 1 0.000013279 -0.000009597 -0.000073151 7 6 0.000120420 -0.000159586 -0.000059410 8 6 -0.000172670 0.000023830 0.000048867 9 1 0.000056992 0.000019067 0.000002723 10 1 -0.000000611 0.000003975 0.000007999 11 1 -0.000024627 -0.000028000 0.000005766 12 6 0.000010673 -0.000010611 -0.000237418 13 6 0.000079292 -0.000143449 0.000137127 14 1 -0.000076258 0.000010291 0.000041589 15 1 0.000015845 -0.000004504 0.000010997 16 1 0.000021300 -0.000031724 -0.000017817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283582 RMS 0.000084988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000246104 RMS 0.000059102 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.80D-06 DEPred=-8.89D-06 R= 8.78D-01 SS= 1.41D+00 RLast= 3.59D-02 DXNew= 5.6577D-01 1.0767D-01 Trust test= 8.78D-01 RLast= 3.59D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00266 0.00515 0.00653 0.01696 0.01706 Eigenvalues --- 0.03127 0.03195 0.03197 0.03208 0.03969 Eigenvalues --- 0.04050 0.05147 0.05394 0.09445 0.09470 Eigenvalues --- 0.12765 0.12980 0.15506 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16101 0.21554 0.21973 Eigenvalues --- 0.22010 0.22193 0.27669 0.31469 0.31758 Eigenvalues --- 0.35009 0.35186 0.35505 0.35551 0.36356 Eigenvalues --- 0.36629 0.36652 0.36712 0.36796 0.37318 Eigenvalues --- 0.62854 0.68250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.95232923D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84191 0.21254 -0.05445 Iteration 1 RMS(Cart)= 0.00402394 RMS(Int)= 0.00000648 Iteration 2 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92959 0.00000 -0.00007 -0.00004 -0.00011 2.92948 R2 2.08136 -0.00008 -0.00001 -0.00014 -0.00014 2.08122 R3 2.07336 -0.00003 0.00007 -0.00015 -0.00009 2.07327 R4 2.84222 0.00014 -0.00001 0.00025 0.00024 2.84245 R5 2.07915 -0.00005 0.00002 -0.00011 -0.00009 2.07906 R6 2.07308 -0.00006 0.00004 -0.00017 -0.00013 2.07296 R7 2.84317 0.00016 0.00000 0.00029 0.00028 2.84345 R8 2.51989 0.00020 -0.00006 0.00030 0.00024 2.52013 R9 2.06053 0.00002 0.00011 -0.00011 0.00000 2.06053 R10 2.05405 0.00000 0.00008 -0.00015 -0.00007 2.05398 R11 2.05736 -0.00001 0.00007 -0.00012 -0.00005 2.05731 R12 2.52023 0.00025 -0.00004 0.00034 0.00029 2.52052 R13 2.06429 -0.00005 0.00006 -0.00020 -0.00014 2.06416 R14 2.05389 0.00001 0.00008 -0.00013 -0.00005 2.05384 R15 2.05660 -0.00001 0.00007 -0.00013 -0.00006 2.05655 A1 1.88998 0.00003 -0.00005 -0.00003 -0.00009 1.88989 A2 1.90398 0.00008 0.00012 0.00043 0.00055 1.90453 A3 1.98087 -0.00012 -0.00050 0.00029 -0.00021 1.98066 A4 1.85925 -0.00001 0.00023 -0.00023 0.00000 1.85925 A5 1.91173 0.00001 -0.00010 -0.00031 -0.00041 1.91132 A6 1.91398 0.00003 0.00035 -0.00019 0.00016 1.91414 A7 1.88130 0.00003 0.00003 0.00032 0.00035 1.88165 A8 1.90985 0.00003 -0.00005 0.00002 -0.00003 1.90981 A9 1.98085 -0.00007 -0.00042 0.00037 -0.00005 1.98080 A10 1.86614 -0.00001 0.00023 -0.00031 -0.00008 1.86605 A11 1.90259 0.00004 0.00016 0.00024 0.00040 1.90299 A12 1.91927 -0.00002 0.00008 -0.00065 -0.00056 1.91871 A13 2.18021 0.00003 -0.00014 0.00034 0.00020 2.18041 A14 2.02248 -0.00007 0.00001 -0.00028 -0.00027 2.02221 A15 2.08041 0.00004 0.00013 -0.00005 0.00007 2.08048 A16 2.12680 -0.00002 0.00001 -0.00014 -0.00013 2.12667 A17 2.12420 0.00005 0.00000 0.00022 0.00022 2.12442 A18 2.03217 -0.00003 -0.00001 -0.00007 -0.00008 2.03209 A19 2.19012 0.00000 -0.00007 0.00009 0.00002 2.19015 A20 2.01774 -0.00006 -0.00006 -0.00013 -0.00020 2.01755 A21 2.07530 0.00007 0.00013 0.00004 0.00017 2.07548 A22 2.12699 -0.00001 0.00003 -0.00011 -0.00008 2.12691 A23 2.12207 0.00004 -0.00002 0.00023 0.00021 2.12227 A24 2.03412 -0.00004 -0.00001 -0.00011 -0.00013 2.03399 D1 1.14472 0.00002 -0.00227 -0.00241 -0.00468 1.14005 D2 -3.11506 0.00004 -0.00201 -0.00260 -0.00460 -3.11967 D3 -0.96417 -0.00001 -0.00223 -0.00316 -0.00539 -0.96956 D4 -0.87213 -0.00003 -0.00257 -0.00235 -0.00493 -0.87705 D5 1.15127 0.00000 -0.00231 -0.00254 -0.00485 1.14642 D6 -2.98102 -0.00006 -0.00254 -0.00310 -0.00564 -2.98666 D7 -3.01183 -0.00004 -0.00276 -0.00263 -0.00539 -3.01722 D8 -0.98843 -0.00001 -0.00250 -0.00282 -0.00532 -0.99375 D9 1.16247 -0.00007 -0.00273 -0.00338 -0.00611 1.15635 D10 2.12295 0.00005 -0.00041 0.00392 0.00351 2.12646 D11 -1.00424 0.00004 -0.00038 0.00347 0.00309 -1.00115 D12 -2.04576 0.00001 -0.00089 0.00385 0.00296 -2.04280 D13 1.11024 0.00000 -0.00085 0.00340 0.00254 1.11278 D14 -0.01121 0.00001 -0.00047 0.00329 0.00282 -0.00839 D15 -3.13840 0.00001 -0.00043 0.00284 0.00240 -3.13599 D16 -2.07715 0.00000 0.00112 -0.00389 -0.00276 -2.07992 D17 1.05816 0.00000 0.00109 -0.00343 -0.00234 1.05582 D18 2.10916 -0.00003 0.00124 -0.00470 -0.00345 2.10571 D19 -1.03871 -0.00002 0.00121 -0.00424 -0.00303 -1.04174 D20 0.06857 -0.00003 0.00082 -0.00409 -0.00327 0.06530 D21 -3.07931 -0.00002 0.00079 -0.00363 -0.00284 -3.08215 D22 -3.13754 0.00000 0.00005 -0.00032 -0.00026 -3.13780 D23 0.00810 0.00000 0.00025 -0.00058 -0.00033 0.00777 D24 -0.01080 0.00001 0.00002 0.00015 0.00016 -0.01063 D25 3.13485 0.00000 0.00021 -0.00011 0.00010 3.13495 D26 -3.14000 0.00002 0.00009 0.00050 0.00059 -3.13940 D27 -0.00417 0.00001 -0.00019 0.00077 0.00058 -0.00359 D28 0.00806 0.00001 0.00012 0.00003 0.00016 0.00822 D29 -3.13929 0.00001 -0.00016 0.00030 0.00014 -3.13915 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.011972 0.001800 NO RMS Displacement 0.004023 0.001200 NO Predicted change in Energy=-1.100415D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709462 0.946780 -0.244084 2 6 0 0.667532 0.902255 0.466595 3 1 0 -0.561842 1.349314 -1.258533 4 1 0 -1.362118 1.655359 0.280937 5 1 0 1.015106 1.938526 0.592119 6 1 0 0.545412 0.482459 1.472667 7 6 0 -1.383667 -0.395120 -0.329268 8 6 0 -2.588019 -0.677527 0.168982 9 1 0 -0.817538 -1.180949 -0.830180 10 1 0 -3.026995 -1.668014 0.081637 11 1 0 -3.185728 0.073874 0.682175 12 6 0 1.708685 0.123864 -0.291168 13 6 0 2.337761 -0.964784 0.153963 14 1 0 1.946443 0.500548 -1.288520 15 1 0 3.083832 -1.481215 -0.444294 16 1 0 2.133063 -1.378741 1.139402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550214 0.000000 3 H 1.101332 2.165015 0.000000 4 H 1.097128 2.172812 1.761838 0.000000 5 H 2.157993 1.100191 2.501769 2.414169 0.000000 6 H 2.176589 1.096961 3.071954 2.536648 1.765250 7 C 1.504162 2.554212 2.140556 2.139457 3.471162 8 C 2.517533 3.630826 3.201762 2.637749 4.472727 9 H 2.209619 2.868240 2.578972 3.094477 3.887498 10 H 3.509160 4.517080 4.120353 3.722411 5.441168 11 H 2.784208 3.947189 3.503980 2.446965 4.596960 12 C 2.554768 1.504691 2.755506 3.478880 2.134068 13 C 3.619129 2.524528 3.969621 4.535458 3.220343 14 H 2.888564 2.208487 2.648169 3.839708 2.544008 15 H 4.508251 3.514137 4.686771 5.489128 4.128972 16 H 3.924542 2.793456 4.522708 4.707336 3.543107 6 7 8 9 10 6 H 0.000000 7 C 2.781809 0.000000 8 C 3.586579 1.333593 0.000000 9 H 3.150819 1.090386 2.094364 0.000000 10 H 4.395633 2.118875 1.086920 2.439333 0.000000 11 H 3.835782 2.119056 1.088681 3.077357 1.849328 12 C 2.143107 3.135831 4.394955 2.893937 5.077054 13 C 2.654432 3.795663 4.934172 3.312277 5.411135 14 H 3.096348 3.579388 4.906477 3.267583 5.595988 15 H 3.738226 4.599063 5.761243 3.931890 6.136262 16 H 2.468961 3.935974 4.870527 3.553086 5.275296 11 12 13 14 15 11 H 0.000000 12 C 4.990508 0.000000 13 C 5.645064 1.333804 0.000000 14 H 5.514061 1.092306 2.093104 0.000000 15 H 6.557028 2.119140 1.086846 2.435930 0.000000 16 H 5.532512 2.117651 1.088279 3.075932 1.850015 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713525 0.945374 -0.243201 2 6 0 0.667386 0.908466 0.460279 3 1 0 -0.572793 1.344801 -1.259854 4 1 0 -1.365992 1.653429 0.282759 5 1 0 1.011790 1.946452 0.580244 6 1 0 0.552173 0.491840 1.468481 7 6 0 -1.383209 -0.399293 -0.319993 8 6 0 -2.583841 -0.684335 0.185680 9 1 0 -0.816852 -1.184830 -0.821106 10 1 0 -3.019611 -1.676737 0.104218 11 1 0 -3.181584 0.066701 0.699366 12 6 0 1.707362 0.131191 -0.300241 13 6 0 2.342818 -0.953530 0.145416 14 1 0 1.938417 0.505161 -1.300187 15 1 0 3.087599 -1.469360 -0.454964 16 1 0 2.144898 -1.364694 1.133404 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0910439 1.8591003 1.6120003 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7045230107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751808. SCF Done: E(RB3LYP) = -234.611328854 A.U. after 8 cycles Convg = 0.7730D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000054395 0.000149698 -0.000064630 2 6 -0.000067548 0.000065033 0.000106734 3 1 -0.000014982 -0.000022536 0.000011452 4 1 0.000008718 -0.000021658 0.000013073 5 1 0.000014923 -0.000028309 -0.000010144 6 1 -0.000004472 -0.000017886 -0.000016320 7 6 -0.000026300 -0.000119448 0.000014182 8 6 -0.000014605 0.000047368 -0.000004624 9 1 0.000031580 0.000012202 0.000012070 10 1 -0.000012927 -0.000018431 -0.000000467 11 1 -0.000014536 -0.000005266 0.000016168 12 6 0.000062291 -0.000037352 -0.000115047 13 6 -0.000007736 0.000019161 0.000050936 14 1 -0.000032171 0.000008929 -0.000005201 15 1 0.000019873 -0.000013335 -0.000009604 16 1 0.000003497 -0.000018168 0.000001424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149698 RMS 0.000044876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000090862 RMS 0.000022054 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.30D-06 DEPred=-1.10D-06 R= 1.18D+00 SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.6577D-01 5.6373D-02 Trust test= 1.18D+00 RLast= 1.88D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00302 0.00413 0.00650 0.01691 0.01706 Eigenvalues --- 0.03120 0.03195 0.03197 0.03209 0.03968 Eigenvalues --- 0.04370 0.05096 0.05399 0.09413 0.09468 Eigenvalues --- 0.12879 0.13000 0.15137 0.15934 0.16000 Eigenvalues --- 0.16000 0.16006 0.16010 0.21382 0.21932 Eigenvalues --- 0.21973 0.22172 0.27482 0.30953 0.31493 Eigenvalues --- 0.34946 0.35190 0.35482 0.35559 0.36354 Eigenvalues --- 0.36641 0.36665 0.36718 0.36796 0.37534 Eigenvalues --- 0.62868 0.67645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.46956344D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34146 -0.28241 -0.09564 0.03659 Iteration 1 RMS(Cart)= 0.00252455 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92948 0.00000 0.00011 -0.00029 -0.00018 2.92929 R2 2.08122 -0.00002 -0.00008 0.00001 -0.00007 2.08114 R3 2.07327 -0.00001 -0.00008 0.00002 -0.00006 2.07322 R4 2.84245 0.00009 0.00018 0.00013 0.00032 2.84277 R5 2.07906 -0.00002 -0.00006 -0.00002 -0.00008 2.07898 R6 2.07296 -0.00001 -0.00009 0.00006 -0.00003 2.07293 R7 2.84345 0.00009 0.00019 0.00011 0.00031 2.84376 R8 2.52013 0.00003 0.00014 -0.00007 0.00007 2.52019 R9 2.06053 0.00000 -0.00006 0.00007 0.00001 2.06054 R10 2.05398 0.00002 -0.00004 0.00007 0.00003 2.05401 R11 2.05731 0.00001 -0.00004 0.00005 0.00000 2.05731 R12 2.52052 0.00003 0.00015 -0.00008 0.00008 2.52060 R13 2.06416 0.00000 -0.00008 0.00005 -0.00003 2.06413 R14 2.05384 0.00002 -0.00003 0.00008 0.00004 2.05388 R15 2.05655 0.00001 -0.00004 0.00004 0.00000 2.05655 A1 1.88989 0.00002 0.00000 0.00012 0.00013 1.89002 A2 1.90453 0.00001 0.00016 -0.00001 0.00016 1.90469 A3 1.98066 -0.00004 0.00006 -0.00030 -0.00024 1.98042 A4 1.85925 0.00000 -0.00002 0.00018 0.00016 1.85941 A5 1.91132 0.00000 -0.00007 -0.00009 -0.00016 1.91116 A6 1.91414 0.00000 -0.00014 0.00013 -0.00001 1.91413 A7 1.88165 0.00002 0.00015 -0.00001 0.00014 1.88179 A8 1.90981 0.00001 -0.00001 0.00016 0.00015 1.90996 A9 1.98080 -0.00003 0.00010 -0.00027 -0.00017 1.98062 A10 1.86605 0.00000 -0.00005 0.00017 0.00012 1.86618 A11 1.90299 -0.00001 0.00005 -0.00020 -0.00015 1.90283 A12 1.91871 0.00001 -0.00022 0.00016 -0.00007 1.91864 A13 2.18041 0.00000 0.00012 -0.00005 0.00007 2.18047 A14 2.02221 -0.00003 -0.00017 -0.00007 -0.00024 2.02198 A15 2.08048 0.00003 0.00005 0.00012 0.00017 2.08066 A16 2.12667 -0.00001 -0.00004 -0.00009 -0.00012 2.12655 A17 2.12442 0.00002 0.00011 0.00009 0.00019 2.12462 A18 2.03209 -0.00001 -0.00007 0.00000 -0.00007 2.03202 A19 2.19015 -0.00002 0.00004 -0.00018 -0.00014 2.19000 A20 2.01755 -0.00002 -0.00013 0.00003 -0.00009 2.01745 A21 2.07548 0.00004 0.00009 0.00015 0.00024 2.07572 A22 2.12691 0.00000 -0.00002 -0.00004 -0.00006 2.12684 A23 2.12227 0.00002 0.00010 0.00005 0.00015 2.12242 A24 2.03399 -0.00001 -0.00008 0.00000 -0.00009 2.03391 D1 1.14005 0.00000 -0.00035 0.00087 0.00052 1.14056 D2 -3.11967 0.00002 -0.00034 0.00116 0.00082 -3.11885 D3 -0.96956 0.00002 -0.00057 0.00130 0.00072 -0.96884 D4 -0.87705 -0.00002 -0.00042 0.00059 0.00018 -0.87688 D5 1.14642 0.00000 -0.00040 0.00088 0.00048 1.14689 D6 -2.98666 0.00000 -0.00064 0.00102 0.00038 -2.98628 D7 -3.01722 -0.00001 -0.00040 0.00064 0.00024 -3.01698 D8 -0.99375 0.00001 -0.00038 0.00093 0.00054 -0.99321 D9 1.15635 0.00001 -0.00062 0.00107 0.00045 1.15680 D10 2.12646 0.00001 0.00123 0.00229 0.00352 2.12997 D11 -1.00115 0.00001 0.00110 0.00199 0.00309 -0.99806 D12 -2.04280 0.00001 0.00122 0.00218 0.00340 -2.03940 D13 1.11278 0.00001 0.00110 0.00187 0.00297 1.11575 D14 -0.00839 0.00002 0.00107 0.00241 0.00349 -0.00490 D15 -3.13599 0.00002 0.00095 0.00211 0.00306 -3.13293 D16 -2.07992 -0.00001 -0.00120 -0.00226 -0.00347 -2.08338 D17 1.05582 -0.00001 -0.00107 -0.00192 -0.00299 1.05284 D18 2.10571 -0.00001 -0.00149 -0.00194 -0.00343 2.10228 D19 -1.04174 -0.00001 -0.00135 -0.00159 -0.00294 -1.04468 D20 0.06530 -0.00002 -0.00132 -0.00212 -0.00344 0.06186 D21 -3.08215 -0.00001 -0.00119 -0.00178 -0.00296 -3.08511 D22 -3.13780 -0.00001 -0.00003 -0.00044 -0.00047 -3.13828 D23 0.00777 -0.00001 -0.00017 -0.00035 -0.00052 0.00725 D24 -0.01063 0.00000 0.00009 -0.00013 -0.00004 -0.01067 D25 3.13495 0.00000 -0.00004 -0.00004 -0.00008 3.13486 D26 -3.13940 0.00001 0.00009 0.00049 0.00058 -3.13882 D27 -0.00359 0.00001 0.00023 0.00043 0.00066 -0.00293 D28 0.00822 0.00000 -0.00005 0.00014 0.00009 0.00831 D29 -3.13915 0.00000 0.00009 0.00008 0.00017 -3.13898 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008837 0.001800 NO RMS Displacement 0.002524 0.001200 NO Predicted change in Energy=-2.882308D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709505 0.946609 -0.243037 2 6 0 0.667704 0.901397 0.466971 3 1 0 -0.562274 1.348953 -1.257576 4 1 0 -1.361759 1.655272 0.282307 5 1 0 1.015764 1.937420 0.592796 6 1 0 0.546112 0.480996 1.472839 7 6 0 -1.384104 -0.395296 -0.327972 8 6 0 -2.589909 -0.676550 0.167502 9 1 0 -0.816947 -1.181845 -0.826599 10 1 0 -3.029079 -1.666959 0.080020 11 1 0 -3.188672 0.075558 0.678431 12 6 0 1.708301 0.123076 -0.291949 13 6 0 2.339935 -0.963880 0.153813 14 1 0 1.943412 0.498661 -1.290324 15 1 0 3.085748 -1.480058 -0.445025 16 1 0 2.137740 -1.376725 1.140234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550116 0.000000 3 H 1.101293 2.164997 0.000000 4 H 1.097099 2.172820 1.761888 0.000000 5 H 2.157980 1.100146 2.502075 2.414256 0.000000 6 H 2.176603 1.096947 3.071976 2.536980 1.765282 7 C 1.504329 2.554068 2.140554 2.139573 3.471131 8 C 2.517758 3.632030 3.200752 2.637978 4.473768 9 H 2.209616 2.866603 2.579833 3.094467 3.886300 10 H 3.509349 4.518007 4.119468 3.722647 5.441990 11 H 2.784619 3.949476 3.502517 2.447453 4.599038 12 C 2.554678 1.504854 2.755125 3.478888 2.134063 13 C 3.620296 2.524616 3.970394 4.536410 3.219267 14 H 2.887115 2.208555 2.646229 3.838629 2.544936 15 H 4.509263 3.514258 4.687388 5.489957 4.128082 16 H 3.926592 2.793588 4.524255 4.709092 3.541480 6 7 8 9 10 6 H 0.000000 7 C 2.781464 0.000000 8 C 3.588656 1.333629 0.000000 9 H 3.148077 1.090392 2.094506 0.000000 10 H 4.397232 2.118851 1.086938 2.439431 0.000000 11 H 3.839802 2.119202 1.088683 3.077541 1.849306 12 C 2.143191 3.135757 4.396033 2.892325 5.077928 13 C 2.654298 3.797877 4.938230 3.312797 5.415356 14 H 3.096422 3.577379 4.904832 3.264770 5.594052 15 H 3.738139 4.601085 5.764885 3.932627 6.140172 16 H 2.468812 3.939824 4.877204 3.554798 5.282453 11 12 13 14 15 11 H 0.000000 12 C 4.992418 0.000000 13 C 5.649881 1.333844 0.000000 14 H 5.513012 1.092288 2.093272 0.000000 15 H 6.561284 2.119158 1.086868 2.436143 0.000000 16 H 5.540131 2.117775 1.088279 3.076110 1.849985 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713766 0.944869 -0.242816 2 6 0 0.667451 0.908126 0.459857 3 1 0 -0.573637 1.343368 -1.259875 4 1 0 -1.365932 1.653259 0.283006 5 1 0 1.012118 1.946038 0.579295 6 1 0 0.552986 0.491633 1.468183 7 6 0 -1.383539 -0.400017 -0.318259 8 6 0 -2.585518 -0.683819 0.185000 9 1 0 -0.816017 -1.186506 -0.816564 10 1 0 -3.021262 -1.676307 0.104203 11 1 0 -3.184443 0.068160 0.695927 12 6 0 1.706955 0.130580 -0.301354 13 6 0 2.345270 -0.951952 0.145656 14 1 0 1.935155 0.502734 -1.302613 15 1 0 3.089837 -1.467814 -0.455002 16 1 0 2.150067 -1.361288 1.134944 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1006844 1.8572151 1.6108910 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6874456936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751808. SCF Done: E(RB3LYP) = -234.611329283 A.U. after 8 cycles Convg = 0.3329D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000008953 0.000022599 -0.000017066 2 6 -0.000014807 0.000000165 0.000019772 3 1 -0.000005107 0.000000197 -0.000004676 4 1 -0.000004720 -0.000004360 0.000003619 5 1 0.000018708 0.000002887 -0.000001156 6 1 0.000000491 -0.000004143 -0.000003203 7 6 -0.000049129 -0.000028552 0.000018335 8 6 0.000031355 0.000019297 -0.000018445 9 1 0.000010964 0.000003419 0.000007433 10 1 -0.000008434 -0.000010948 0.000007098 11 1 -0.000002176 0.000002974 0.000007987 12 6 0.000033222 -0.000032695 0.000004572 13 6 -0.000013321 0.000036689 -0.000011685 14 1 -0.000010386 0.000005877 -0.000009429 15 1 0.000006679 -0.000011383 -0.000005876 16 1 -0.000002292 -0.000002024 0.000002721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049129 RMS 0.000015850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027090 RMS 0.000008192 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.29D-07 DEPred=-2.88D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.14D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00261 0.00350 0.00649 0.01701 0.01712 Eigenvalues --- 0.03131 0.03195 0.03197 0.03211 0.03972 Eigenvalues --- 0.04363 0.05018 0.05401 0.09363 0.09471 Eigenvalues --- 0.12788 0.13013 0.14779 0.15992 0.16000 Eigenvalues --- 0.16002 0.16006 0.16133 0.21374 0.21955 Eigenvalues --- 0.21976 0.22174 0.27884 0.30540 0.31481 Eigenvalues --- 0.35084 0.35222 0.35503 0.35578 0.36379 Eigenvalues --- 0.36640 0.36667 0.36722 0.36797 0.38114 Eigenvalues --- 0.62866 0.69534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.26667676D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36321 -0.40372 0.05012 -0.01486 0.00524 Iteration 1 RMS(Cart)= 0.00114338 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92929 0.00002 -0.00004 0.00007 0.00003 2.92932 R2 2.08114 0.00000 -0.00002 0.00003 0.00000 2.08115 R3 2.07322 0.00000 -0.00002 0.00002 0.00000 2.07321 R4 2.84277 0.00002 0.00012 -0.00001 0.00011 2.84288 R5 2.07898 0.00001 -0.00003 0.00005 0.00002 2.07900 R6 2.07293 0.00000 -0.00001 0.00000 -0.00001 2.07292 R7 2.84376 0.00002 0.00011 -0.00002 0.00009 2.84385 R8 2.52019 -0.00003 0.00002 -0.00007 -0.00004 2.52015 R9 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 R10 2.05401 0.00001 0.00001 0.00003 0.00004 2.05405 R11 2.05731 0.00001 0.00000 0.00001 0.00001 2.05732 R12 2.52060 -0.00003 0.00002 -0.00006 -0.00004 2.52056 R13 2.06413 0.00001 -0.00001 0.00002 0.00001 2.06414 R14 2.05388 0.00001 0.00001 0.00002 0.00004 2.05392 R15 2.05655 0.00001 0.00000 0.00001 0.00001 2.05656 A1 1.89002 0.00000 0.00006 -0.00001 0.00005 1.89007 A2 1.90469 0.00001 0.00003 0.00009 0.00012 1.90481 A3 1.98042 -0.00001 -0.00005 -0.00002 -0.00008 1.98034 A4 1.85941 0.00000 0.00005 -0.00002 0.00003 1.85943 A5 1.91116 0.00000 -0.00003 0.00001 -0.00003 1.91113 A6 1.91413 -0.00001 -0.00004 -0.00004 -0.00008 1.91405 A7 1.88179 0.00001 0.00004 0.00011 0.00015 1.88195 A8 1.90996 0.00000 0.00006 0.00000 0.00005 1.91002 A9 1.98062 0.00000 -0.00004 0.00000 -0.00004 1.98058 A10 1.86618 0.00000 0.00004 -0.00002 0.00002 1.86620 A11 1.90283 -0.00001 -0.00009 -0.00007 -0.00016 1.90267 A12 1.91864 0.00000 -0.00001 -0.00002 -0.00002 1.91862 A13 2.18047 0.00000 0.00002 0.00000 0.00002 2.18050 A14 2.02198 -0.00001 -0.00008 -0.00003 -0.00011 2.02186 A15 2.08066 0.00001 0.00006 0.00003 0.00009 2.08075 A16 2.12655 0.00000 -0.00004 0.00005 0.00001 2.12656 A17 2.12462 0.00000 0.00007 -0.00004 0.00002 2.12464 A18 2.03202 0.00000 -0.00003 -0.00001 -0.00003 2.03199 A19 2.19000 0.00000 -0.00005 0.00004 -0.00001 2.18999 A20 2.01745 -0.00001 -0.00003 -0.00006 -0.00009 2.01736 A21 2.07572 0.00001 0.00008 0.00002 0.00010 2.07582 A22 2.12684 0.00001 -0.00002 0.00007 0.00005 2.12689 A23 2.12242 -0.00001 0.00005 -0.00007 -0.00002 2.12240 A24 2.03391 0.00000 -0.00003 0.00000 -0.00003 2.03388 D1 1.14056 0.00000 0.00056 -0.00001 0.00055 1.14112 D2 -3.11885 0.00000 0.00066 0.00003 0.00069 -3.11816 D3 -0.96884 0.00001 0.00067 0.00001 0.00067 -0.96817 D4 -0.87688 -0.00001 0.00046 -0.00003 0.00043 -0.87645 D5 1.14689 0.00000 0.00056 0.00001 0.00057 1.14746 D6 -2.98628 0.00000 0.00056 -0.00001 0.00055 -2.98573 D7 -3.01698 0.00000 0.00052 -0.00002 0.00050 -3.01647 D8 -0.99321 0.00001 0.00062 0.00002 0.00064 -0.99256 D9 1.15680 0.00001 0.00063 -0.00001 0.00062 1.15743 D10 2.12997 0.00000 0.00115 0.00036 0.00151 2.13148 D11 -0.99806 0.00001 0.00101 0.00053 0.00154 -0.99652 D12 -2.03940 0.00000 0.00115 0.00034 0.00150 -2.03790 D13 1.11575 0.00001 0.00102 0.00051 0.00153 1.11728 D14 -0.00490 0.00000 0.00117 0.00029 0.00147 -0.00343 D15 -3.13293 0.00000 0.00104 0.00046 0.00150 -3.13144 D16 -2.08338 0.00000 -0.00120 0.00004 -0.00115 -2.08454 D17 1.05284 0.00000 -0.00104 -0.00008 -0.00112 1.05171 D18 2.10228 -0.00001 -0.00116 -0.00005 -0.00121 2.10108 D19 -1.04468 -0.00001 -0.00100 -0.00017 -0.00118 -1.04586 D20 0.06186 0.00000 -0.00116 0.00003 -0.00113 0.06072 D21 -3.08511 0.00000 -0.00100 -0.00010 -0.00110 -3.08621 D22 -3.13828 0.00000 -0.00016 0.00020 0.00004 -3.13823 D23 0.00725 0.00000 -0.00019 0.00008 -0.00011 0.00714 D24 -0.01067 0.00000 -0.00002 0.00003 0.00001 -0.01065 D25 3.13486 0.00000 -0.00005 -0.00009 -0.00014 3.13472 D26 -3.13882 0.00000 0.00017 -0.00013 0.00004 -3.13878 D27 -0.00293 0.00000 0.00022 -0.00006 0.00017 -0.00276 D28 0.00831 0.00000 0.00001 0.00000 0.00001 0.00832 D29 -3.13898 0.00000 0.00006 0.00007 0.00014 -3.13885 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003858 0.001800 NO RMS Displacement 0.001143 0.001200 YES Predicted change in Energy=-4.487257D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709512 0.946382 -0.242700 2 6 0 0.667763 0.900955 0.467194 3 1 0 -0.562326 1.348484 -1.257343 4 1 0 -1.361673 1.655197 0.282553 5 1 0 1.015983 1.936894 0.593373 6 1 0 0.546330 0.480133 1.472900 7 6 0 -1.384369 -0.395478 -0.327316 8 6 0 -2.590834 -0.676026 0.166887 9 1 0 -0.816685 -1.182529 -0.824558 10 1 0 -3.030125 -1.666434 0.079745 11 1 0 -3.190037 0.076618 0.676521 12 6 0 1.708332 0.122954 -0.292188 13 6 0 2.340928 -0.963425 0.153552 14 1 0 1.942465 0.498393 -1.290853 15 1 0 3.086681 -1.479411 -0.445560 16 1 0 2.139546 -1.376079 1.140226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550129 0.000000 3 H 1.101295 2.165048 0.000000 4 H 1.097098 2.172921 1.761905 0.000000 5 H 2.158116 1.100158 2.502486 2.414376 0.000000 6 H 2.176652 1.096942 3.072032 2.537357 1.765303 7 C 1.504387 2.554062 2.140586 2.139561 3.471212 8 C 2.517805 3.632563 3.200299 2.637957 4.474189 9 H 2.209594 2.865853 2.580316 3.094414 3.885872 10 H 3.509419 4.518405 4.119171 3.722646 5.442314 11 H 2.784683 3.950440 3.501762 2.447455 4.599798 12 C 2.554693 1.504902 2.754876 3.478941 2.133996 13 C 3.620714 2.524632 3.970445 4.536858 3.218815 14 H 2.886572 2.208540 2.645327 3.838115 2.545184 15 H 4.509624 3.514317 4.687349 5.490335 4.127749 16 H 3.927269 2.793564 4.524566 4.709859 3.540795 6 7 8 9 10 6 H 0.000000 7 C 2.781199 0.000000 8 C 3.589453 1.333605 0.000000 9 H 3.146516 1.090396 2.094544 0.000000 10 H 4.397688 2.118854 1.086959 2.439517 0.000000 11 H 3.841547 2.119198 1.088689 3.077578 1.849309 12 C 2.143212 3.136050 4.396812 2.891958 5.078703 13 C 2.654265 3.798900 4.940148 3.312888 5.417369 14 H 3.096426 3.577042 4.904596 3.264328 5.593895 15 H 3.738139 4.602085 5.766689 3.932944 6.142169 16 H 2.468710 3.941223 4.879955 3.554876 5.285303 11 12 13 14 15 11 H 0.000000 12 C 4.993452 0.000000 13 C 5.652147 1.333822 0.000000 14 H 5.512806 1.092293 2.093320 0.000000 15 H 6.563344 2.119184 1.086887 2.436280 0.000000 16 H 5.543448 2.117747 1.088285 3.076139 1.849989 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713825 0.944523 -0.242761 2 6 0 0.667474 0.907867 0.459784 3 1 0 -0.573786 1.342482 -1.260045 4 1 0 -1.365937 1.653179 0.282768 5 1 0 1.012236 1.945755 0.579257 6 1 0 0.553213 0.491248 1.468077 7 6 0 -1.383767 -0.400385 -0.317467 8 6 0 -2.586387 -0.683418 0.184629 9 1 0 -0.815665 -1.187480 -0.814160 10 1 0 -3.022186 -1.675957 0.104479 11 1 0 -3.185802 0.069203 0.694045 12 6 0 1.706984 0.130479 -0.301673 13 6 0 2.346338 -0.951295 0.145621 14 1 0 1.934161 0.502195 -1.303333 15 1 0 3.090866 -1.467098 -0.455170 16 1 0 2.151994 -1.360151 1.135283 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057630 1.8562654 1.6103315 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6792905852 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751808. SCF Done: E(RB3LYP) = -234.611329339 A.U. after 7 cycles Convg = 0.5308D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000751 -0.000005962 -0.000001729 2 6 -0.000000086 -0.000005307 -0.000006142 3 1 -0.000000195 0.000003767 -0.000002080 4 1 0.000001530 0.000002427 0.000001342 5 1 0.000000394 0.000002835 -0.000001937 6 1 0.000000499 0.000002091 0.000001935 7 6 -0.000002907 0.000000149 0.000010616 8 6 0.000007600 -0.000001373 -0.000000080 9 1 0.000000227 -0.000000462 0.000000888 10 1 -0.000002996 0.000001828 0.000003832 11 1 -0.000000304 0.000002556 0.000003947 12 6 -0.000002980 -0.000007565 0.000006178 13 6 -0.000001431 0.000003206 -0.000012815 14 1 -0.000000187 0.000002499 -0.000004693 15 1 -0.000000415 -0.000001353 -0.000000342 16 1 0.000000499 0.000000663 0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012815 RMS 0.000003814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005681 RMS 0.000002108 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 1 2 3 4 5 6 7 DE= -5.60D-08 DEPred=-4.49D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 4.99D-03 DXMaxT set to 3.36D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00256 0.00325 0.00644 0.01701 0.01721 Eigenvalues --- 0.03128 0.03195 0.03202 0.03239 0.03978 Eigenvalues --- 0.04291 0.05054 0.05396 0.09449 0.09541 Eigenvalues --- 0.12600 0.13023 0.14650 0.15996 0.16000 Eigenvalues --- 0.16005 0.16011 0.16094 0.21347 0.21971 Eigenvalues --- 0.21977 0.22209 0.28137 0.31075 0.31477 Eigenvalues --- 0.35063 0.35216 0.35511 0.35603 0.36389 Eigenvalues --- 0.36640 0.36664 0.36760 0.36796 0.37844 Eigenvalues --- 0.62865 0.68724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97381 0.06340 -0.06073 0.02171 0.00180 Iteration 1 RMS(Cart)= 0.00013362 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92932 -0.00001 0.00000 -0.00001 -0.00002 2.92930 R2 2.08115 0.00000 0.00000 0.00001 0.00001 2.08115 R3 2.07321 0.00000 0.00000 0.00000 0.00000 2.07322 R4 2.84288 0.00000 0.00001 -0.00001 0.00000 2.84288 R5 2.07900 0.00000 0.00000 0.00001 0.00001 2.07900 R6 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R7 2.84385 0.00000 0.00001 -0.00001 0.00000 2.84385 R8 2.52015 0.00000 0.00000 -0.00001 -0.00001 2.52014 R9 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R10 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 R12 2.52056 -0.00001 0.00000 -0.00001 -0.00001 2.52055 R13 2.06414 0.00000 0.00000 0.00001 0.00001 2.06414 R14 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R15 2.05656 0.00000 0.00000 0.00000 0.00001 2.05657 A1 1.89007 0.00000 0.00001 -0.00001 0.00000 1.89007 A2 1.90481 0.00000 -0.00001 0.00000 0.00000 1.90480 A3 1.98034 0.00000 -0.00001 -0.00001 -0.00002 1.98032 A4 1.85943 0.00000 0.00001 -0.00002 -0.00001 1.85942 A5 1.91113 0.00000 0.00000 0.00003 0.00004 1.91117 A6 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A7 1.88195 0.00000 -0.00001 0.00000 -0.00001 1.88194 A8 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A9 1.98058 0.00000 -0.00001 -0.00001 -0.00002 1.98057 A10 1.86620 0.00000 0.00001 -0.00002 -0.00001 1.86619 A11 1.90267 0.00000 -0.00001 0.00001 0.00000 1.90267 A12 1.91862 0.00000 0.00001 0.00002 0.00003 1.91865 A13 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A14 2.02186 0.00000 0.00000 -0.00001 -0.00001 2.02185 A15 2.08075 0.00000 0.00001 0.00001 0.00001 2.08076 A16 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A17 2.12464 0.00000 0.00000 -0.00001 -0.00001 2.12463 A18 2.03199 0.00000 0.00000 -0.00001 -0.00001 2.03197 A19 2.18999 0.00000 -0.00001 0.00002 0.00002 2.19001 A20 2.01736 0.00000 0.00000 -0.00002 -0.00002 2.01734 A21 2.07582 0.00000 0.00001 0.00000 0.00001 2.07583 A22 2.12689 0.00000 0.00000 0.00002 0.00002 2.12692 A23 2.12240 0.00000 0.00000 -0.00002 -0.00002 2.12238 A24 2.03388 0.00000 0.00000 0.00000 -0.00001 2.03387 D1 1.14112 0.00000 0.00010 0.00000 0.00010 1.14122 D2 -3.11816 0.00000 0.00012 -0.00003 0.00009 -3.11807 D3 -0.96817 0.00000 0.00013 -0.00001 0.00011 -0.96805 D4 -0.87645 0.00000 0.00009 0.00002 0.00012 -0.87633 D5 1.14746 0.00000 0.00011 0.00000 0.00010 1.14757 D6 -2.98573 0.00000 0.00012 0.00001 0.00013 -2.98560 D7 -3.01647 0.00000 0.00011 0.00002 0.00013 -3.01635 D8 -0.99256 0.00000 0.00012 0.00000 0.00012 -0.99245 D9 1.15743 0.00000 0.00013 0.00001 0.00014 1.15757 D10 2.13148 0.00000 0.00000 0.00016 0.00016 2.13164 D11 -0.99652 0.00000 -0.00001 0.00010 0.00010 -0.99643 D12 -2.03790 0.00000 0.00000 0.00016 0.00017 -2.03773 D13 1.11728 0.00000 0.00000 0.00011 0.00010 1.11739 D14 -0.00343 0.00000 0.00002 0.00016 0.00018 -0.00326 D15 -3.13144 0.00000 0.00001 0.00010 0.00011 -3.13132 D16 -2.08454 0.00000 -0.00001 0.00005 0.00004 -2.08450 D17 1.05171 0.00000 -0.00001 0.00009 0.00008 1.05179 D18 2.10108 0.00000 0.00001 0.00005 0.00005 2.10113 D19 -1.04586 0.00000 0.00001 0.00009 0.00010 -1.04576 D20 0.06072 0.00000 -0.00001 0.00005 0.00005 0.06077 D21 -3.08621 0.00000 0.00000 0.00009 0.00009 -3.08612 D22 -3.13823 0.00000 -0.00001 -0.00007 -0.00007 -3.13831 D23 0.00714 0.00000 0.00000 -0.00002 -0.00002 0.00712 D24 -0.01065 0.00000 0.00000 -0.00001 -0.00001 -0.01066 D25 3.13472 0.00000 0.00000 0.00004 0.00004 3.13477 D26 -3.13878 0.00000 0.00000 0.00004 0.00005 -3.13873 D27 -0.00276 0.00000 0.00000 -0.00001 0.00000 -0.00277 D28 0.00832 0.00000 0.00000 0.00001 0.00001 0.00832 D29 -3.13885 0.00000 0.00000 -0.00004 -0.00005 -3.13890 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000538 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.503140D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5501 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1013 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5044 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1002 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0969 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5049 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3336 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0904 -DE/DX = 0.0 ! ! R10 R(8,10) 1.087 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0887 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3338 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0923 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.2932 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1374 -DE/DX = 0.0 ! ! A3 A(2,1,7) 113.465 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.5377 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.4999 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.6667 -DE/DX = 0.0 ! ! A7 A(1,2,5) 107.8275 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.436 -DE/DX = 0.0 ! ! A9 A(1,2,12) 113.4789 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.9253 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.0151 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.9287 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.9334 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.8442 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.218 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8428 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.7327 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.4242 -DE/DX = 0.0 ! ! A19 A(2,12,13) 125.4772 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.5864 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9358 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.862 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6046 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.5327 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 65.3812 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -178.6572 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -55.4719 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -50.2167 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 65.7449 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -171.0698 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -172.8313 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -56.8697 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 66.3157 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 122.1249 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -57.0966 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -116.763 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 64.0156 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -0.1967 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -179.4182 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -119.4352 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 60.2587 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 120.3828 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -59.9233 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 3.4793 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -176.8268 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.8075 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.4093 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.6103 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.6065 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) -179.839 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.1583 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.4764 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.8428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709512 0.946382 -0.242700 2 6 0 0.667763 0.900955 0.467194 3 1 0 -0.562326 1.348484 -1.257343 4 1 0 -1.361673 1.655197 0.282553 5 1 0 1.015983 1.936894 0.593373 6 1 0 0.546330 0.480133 1.472900 7 6 0 -1.384369 -0.395478 -0.327316 8 6 0 -2.590834 -0.676026 0.166887 9 1 0 -0.816685 -1.182529 -0.824558 10 1 0 -3.030125 -1.666434 0.079745 11 1 0 -3.190037 0.076618 0.676521 12 6 0 1.708332 0.122954 -0.292188 13 6 0 2.340928 -0.963425 0.153552 14 1 0 1.942465 0.498393 -1.290853 15 1 0 3.086681 -1.479411 -0.445560 16 1 0 2.139546 -1.376079 1.140226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550129 0.000000 3 H 1.101295 2.165048 0.000000 4 H 1.097098 2.172921 1.761905 0.000000 5 H 2.158116 1.100158 2.502486 2.414376 0.000000 6 H 2.176652 1.096942 3.072032 2.537357 1.765303 7 C 1.504387 2.554062 2.140586 2.139561 3.471212 8 C 2.517805 3.632563 3.200299 2.637957 4.474189 9 H 2.209594 2.865853 2.580316 3.094414 3.885872 10 H 3.509419 4.518405 4.119171 3.722646 5.442314 11 H 2.784683 3.950440 3.501762 2.447455 4.599798 12 C 2.554693 1.504902 2.754876 3.478941 2.133996 13 C 3.620714 2.524632 3.970445 4.536858 3.218815 14 H 2.886572 2.208540 2.645327 3.838115 2.545184 15 H 4.509624 3.514317 4.687349 5.490335 4.127749 16 H 3.927269 2.793564 4.524566 4.709859 3.540795 6 7 8 9 10 6 H 0.000000 7 C 2.781199 0.000000 8 C 3.589453 1.333605 0.000000 9 H 3.146516 1.090396 2.094544 0.000000 10 H 4.397688 2.118854 1.086959 2.439517 0.000000 11 H 3.841547 2.119198 1.088689 3.077578 1.849309 12 C 2.143212 3.136050 4.396812 2.891958 5.078703 13 C 2.654265 3.798900 4.940148 3.312888 5.417369 14 H 3.096426 3.577042 4.904596 3.264328 5.593895 15 H 3.738139 4.602085 5.766689 3.932944 6.142169 16 H 2.468710 3.941223 4.879955 3.554876 5.285303 11 12 13 14 15 11 H 0.000000 12 C 4.993452 0.000000 13 C 5.652147 1.333822 0.000000 14 H 5.512806 1.092293 2.093320 0.000000 15 H 6.563344 2.119184 1.086887 2.436280 0.000000 16 H 5.543448 2.117747 1.088285 3.076139 1.849989 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713825 0.944523 -0.242761 2 6 0 0.667474 0.907867 0.459784 3 1 0 -0.573786 1.342482 -1.260045 4 1 0 -1.365937 1.653179 0.282768 5 1 0 1.012236 1.945755 0.579257 6 1 0 0.553213 0.491248 1.468077 7 6 0 -1.383767 -0.400385 -0.317467 8 6 0 -2.586387 -0.683418 0.184629 9 1 0 -0.815665 -1.187480 -0.814160 10 1 0 -3.022186 -1.675957 0.104479 11 1 0 -3.185802 0.069203 0.694045 12 6 0 1.706984 0.130479 -0.301673 13 6 0 2.346338 -0.951295 0.145621 14 1 0 1.934161 0.502195 -1.303333 15 1 0 3.090866 -1.467098 -0.455170 16 1 0 2.151994 -1.360151 1.135283 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057630 1.8562654 1.6103315 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18778 -10.18756 -10.18744 -10.18300 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47015 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39005 -0.36727 -0.36042 -0.33537 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01897 0.02874 0.11466 0.12530 0.13009 Alpha virt. eigenvalues -- 0.13418 0.15068 0.17380 0.18028 0.18907 Alpha virt. eigenvalues -- 0.19362 0.20125 0.23669 0.29428 0.31094 Alpha virt. eigenvalues -- 0.37093 0.37666 0.49247 0.49560 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55685 0.57958 0.61596 0.62900 Alpha virt. eigenvalues -- 0.63980 0.66328 0.67688 0.68830 0.70119 Alpha virt. eigenvalues -- 0.72195 0.76130 0.83431 0.84660 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88743 0.89644 0.92161 0.92667 Alpha virt. eigenvalues -- 0.93610 0.96695 0.97784 1.00044 1.07854 Alpha virt. eigenvalues -- 1.14002 1.15091 1.23569 1.27753 1.38527 Alpha virt. eigenvalues -- 1.42077 1.47740 1.51559 1.57193 1.63024 Alpha virt. eigenvalues -- 1.68434 1.71001 1.80591 1.84180 1.87285 Alpha virt. eigenvalues -- 1.89312 1.94669 1.98398 1.98788 2.05190 Alpha virt. eigenvalues -- 2.09375 2.17600 2.19312 2.23506 2.24568 Alpha virt. eigenvalues -- 2.33399 2.36190 2.43007 2.48729 2.50197 Alpha virt. eigenvalues -- 2.57097 2.61792 2.77960 2.79474 2.87493 Alpha virt. eigenvalues -- 2.89327 4.10884 4.13186 4.18459 4.33352 Alpha virt. eigenvalues -- 4.42184 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066794 0.344350 0.365010 0.363186 -0.037634 -0.036372 2 C 0.344350 5.052026 -0.045820 -0.029086 0.359605 0.365763 3 H 0.365010 -0.045820 0.606817 -0.034637 -0.002237 0.005776 4 H 0.363186 -0.029086 -0.034637 0.596557 -0.003733 -0.002256 5 H -0.037634 0.359605 -0.002237 -0.003733 0.604318 -0.033752 6 H -0.036372 0.365763 0.005776 -0.002256 -0.033752 0.589717 7 C 0.395991 -0.046181 -0.036259 -0.039719 0.005399 -0.002275 8 C -0.034875 -0.000981 0.000224 -0.006152 -0.000035 0.001506 9 H -0.058080 -0.003506 -0.001114 0.005396 0.000061 0.000036 10 H 0.005046 -0.000119 -0.000217 0.000048 0.000003 -0.000046 11 H -0.012368 0.000134 0.000193 0.007215 -0.000015 0.000049 12 C -0.046794 0.402617 -0.005499 0.004308 -0.034318 -0.039244 13 C -0.001487 -0.035079 0.000216 -0.000091 0.000964 -0.006400 14 H -0.001344 -0.058211 0.004442 -0.000071 -0.002071 0.005396 15 H -0.000124 0.005031 0.000004 0.000003 -0.000211 0.000060 16 H 0.000224 -0.012320 0.000022 -0.000008 0.000149 0.006851 7 8 9 10 11 12 1 C 0.395991 -0.034875 -0.058080 0.005046 -0.012368 -0.046794 2 C -0.046181 -0.000981 -0.003506 -0.000119 0.000134 0.402617 3 H -0.036259 0.000224 -0.001114 -0.000217 0.000193 -0.005499 4 H -0.039719 -0.006152 0.005396 0.000048 0.007215 0.004308 5 H 0.005399 -0.000035 0.000061 0.000003 -0.000015 -0.034318 6 H -0.002275 0.001506 0.000036 -0.000046 0.000049 -0.039244 7 C 4.771146 0.685401 0.366789 -0.026045 -0.034917 -0.003544 8 C 0.685401 5.009171 -0.045464 0.366551 0.367732 0.000197 9 H 0.366789 -0.045464 0.593643 -0.007781 0.005910 0.008092 10 H -0.026045 0.366551 -0.007781 0.569431 -0.044167 0.000002 11 H -0.034917 0.367732 0.005910 -0.044167 0.577877 0.000009 12 C -0.003544 0.000197 0.008092 0.000002 0.000009 4.767295 13 C 0.000576 0.000122 0.002269 0.000002 -0.000001 0.684269 14 H -0.000439 -0.000007 0.000132 0.000000 0.000000 0.366366 15 H -0.000029 0.000001 0.000036 0.000000 0.000000 -0.024837 16 H 0.000022 -0.000009 0.000054 0.000000 0.000000 -0.034785 13 14 15 16 1 C -0.001487 -0.001344 -0.000124 0.000224 2 C -0.035079 -0.058211 0.005031 -0.012320 3 H 0.000216 0.004442 0.000004 0.000022 4 H -0.000091 -0.000071 0.000003 -0.000008 5 H 0.000964 -0.002071 -0.000211 0.000149 6 H -0.006400 0.005396 0.000060 0.006851 7 C 0.000576 -0.000439 -0.000029 0.000022 8 C 0.000122 -0.000007 0.000001 -0.000009 9 H 0.002269 0.000132 0.000036 0.000054 10 H 0.000002 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 12 C 0.684269 0.366366 -0.024837 -0.034785 13 C 5.007558 -0.047392 0.364646 0.369255 14 H -0.047392 0.612346 -0.008274 0.006123 15 H 0.364646 -0.008274 0.568992 -0.043572 16 H 0.369255 0.006123 -0.043572 0.570651 Mulliken atomic charges: 1 1 C -0.311522 2 C -0.298223 3 H 0.143079 4 H 0.139040 5 H 0.143505 6 H 0.145189 7 C -0.035918 8 C -0.343382 9 H 0.133529 10 H 0.137291 11 H 0.132350 12 C -0.044134 13 C -0.339426 14 H 0.123005 15 H 0.138275 16 H 0.137343 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029403 2 C -0.009529 7 C 0.097611 8 C -0.073742 12 C 0.078871 13 C -0.063808 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 790.1880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1513 Y= 0.3577 Z= -0.0770 Tot= 0.3959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1585 YY= -36.8591 ZZ= -38.0933 XY= -0.6751 XZ= -1.6055 YZ= -0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1215 YY= 1.1779 ZZ= -0.0564 XY= -0.6751 XZ= -1.6055 YZ= -0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9399 YYY= 0.1236 ZZZ= -0.1782 XYY= -0.4411 XXY= -4.3093 XXZ= 0.8178 XZZ= 3.4670 YZZ= 0.6888 YYZ= -0.0976 XYZ= -1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0822 YYYY= -212.0990 ZZZZ= -92.1657 XXXY= -9.6280 XXXZ= -24.4501 YYYX= 3.9226 YYYZ= 1.4200 ZZZX= -1.1601 ZZZY= -2.1085 XXYY= -153.7126 XXZZ= -148.1176 YYZZ= -51.0896 XXYZ= 1.7947 YYXZ= 0.5420 ZZXY= -3.0970 N-N= 2.156792905852D+02 E-N=-9.733603199426D+02 KE= 2.322205841938D+02 1|1|UNPC-CHWS-267|FOpt|RB3LYP|6-31G(d)|C6H10|LKR09|08-Dec-2011|0||# op t b3lyp/6-31g(d) geom=connectivity||Gauche 3v2 optimisation||0,1|C,-0. 7095122916,0.9463822007,-0.242700284|C,0.6677633159,0.9009551061,0.467 1938077|H,-0.5623263361,1.3484840582,-1.2573433307|H,-1.3616731998,1.6 551970364,0.2825531242|H,1.0159832509,1.9368935375,0.5933727371|H,0.54 63302333,0.480132505,1.472899565|C,-1.3843689657,-0.3954775495,-0.3273 159628|C,-2.5908343036,-0.6760256159,0.1668872664|H,-0.8166853425,-1.1 82528937,-0.8245578114|H,-3.0301253763,-1.666433873,0.0797446162|H,-3. 1900370095,0.076618153,0.6765206638|C,1.7083323831,0.1229541241,-0.292 1877108|C,2.3409284136,-0.9634251592,0.1535517211|H,1.9424645219,0.498 3926662,-1.2908532964|H,3.086681062,-1.4794110943,-0.4455603132|H,2.13 95463743,-1.3760790681,1.1402256279||Version=IA32W-G09RevB.01|State=1- A|HF=-234.6113293|RMSD=5.308e-009|RMSF=3.814e-006|Dipole=0.0602355,0.1 406238,-0.029333|Quadrupole=-0.8246799,0.8799613,-0.0552814,-0.4894002 ,-1.2003427,-0.0287974|PG=C01 [X(C6H10)]||@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 6 minutes 49.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 16:51:45 2011.