Entering Link 1 = C:\G03W\l1.exe PID= 3928. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Mar-2011 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\pl1208\Desktop\Anti 3\anti 3.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ Anti_3 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.05105 -0.95347 2.1704 H -1.55135 -0.03878 1.92845 H -2.48932 -1.084 3.13776 C -2.12886 -1.94664 1.25164 H -2.62856 -2.86133 1.49359 C -1.49807 -1.75878 -0.14063 H -0.48385 -2.09921 -0.12157 H -2.05057 -2.32415 -0.86174 C -1.53182 -0.26725 -0.52247 H -0.97932 0.29812 0.19865 H -2.54604 0.07318 -0.54153 C -0.90104 -0.07939 -1.91474 H -0.40133 0.8353 -2.15669 C -0.97884 -1.07256 -2.8335 H -1.47855 -1.98725 -2.59155 H -0.54057 -0.94203 -3.80086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -30.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 150.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0002 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9998 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051050 -0.953470 2.170401 2 1 0 -1.551345 -0.038781 1.928453 3 1 0 -2.489324 -1.083997 3.137758 4 6 0 -2.128858 -1.946642 1.251640 5 1 0 -2.628565 -2.861330 1.493588 6 6 0 -1.498072 -1.758780 -0.140630 7 1 0 -0.483850 -2.099208 -0.121570 8 1 0 -2.050570 -2.324148 -0.861744 9 6 0 -1.531823 -0.267250 -0.522467 10 1 0 -0.979325 0.298117 0.198647 11 1 0 -2.546044 0.073177 -0.541527 12 6 0 -0.901037 -0.079388 -1.914738 13 1 0 -0.401330 0.835300 -2.156686 14 6 0 -0.978845 -1.072561 -2.833499 15 1 0 -1.478554 -1.987248 -2.591552 16 1 0 -0.540570 -0.942034 -3.800855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.003658 3.096369 3.959267 2.148263 2.790944 8 H 3.327561 3.641061 4.210284 2.148263 2.483995 9 C 2.827019 2.461623 3.870547 2.514809 3.463607 10 H 2.569607 1.852819 3.581719 2.732978 3.791962 11 H 2.941697 2.665101 3.857384 2.732978 3.572092 12 C 4.333003 3.898033 5.390696 3.875582 4.726546 13 H 4.964368 4.333002 6.006209 4.726546 5.652446 14 C 5.118869 4.906388 6.159349 4.333003 4.964368 15 H 4.906388 4.922628 5.887487 3.898034 4.333003 16 H 6.159349 5.887487 7.208477 5.390696 6.006209 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.463607 3.572092 3.791962 2.272510 2.483995 14 C 2.827019 2.941697 2.569607 2.509019 3.327561 15 H 2.461625 2.665104 1.852819 2.691159 3.641062 16 H 3.870547 3.857384 3.581719 3.490808 4.210284 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096367 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 2.510980 0.493317 -0.048180 2 1 0 2.002277 1.397216 -0.311025 3 1 0 3.566399 0.505060 0.127474 4 6 0 1.818542 -0.666381 0.062257 5 1 0 2.327245 -1.570279 0.325106 6 6 0 0.299528 -0.683281 -0.190551 7 1 0 0.112403 -0.878535 -1.225809 8 1 0 -0.152538 -1.449265 0.404265 9 6 0 -0.299528 0.683281 0.190550 10 1 0 0.152538 1.449265 -0.404265 11 1 0 -0.112403 0.878535 1.225809 12 6 0 -1.818542 0.666381 -0.062258 13 1 0 -2.327245 1.570279 -0.325106 14 6 0 -2.510980 -0.493317 0.048179 15 1 0 -2.002278 -1.397215 0.311030 16 1 0 -3.566399 -0.505060 -0.127474 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5928240 1.7897475 1.5769385 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7804054458 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.672012850 A.U. after 11 cycles Convg = 0.7688D-08 -V/T = 2.0022 S**2 = 0.0000 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17742 -11.17736 -11.16547 -11.16528 -11.15860 Alpha occ. eigenvalues -- -11.15855 -1.10054 -1.03857 -0.95773 -0.88230 Alpha occ. eigenvalues -- -0.76793 -0.73025 -0.67367 -0.62356 -0.61970 Alpha occ. eigenvalues -- -0.57708 -0.56299 -0.52183 -0.49816 -0.48475 Alpha occ. eigenvalues -- -0.45805 -0.35532 -0.35109 Alpha virt. eigenvalues -- 0.17939 0.18295 0.27718 0.28248 0.31440 Alpha virt. eigenvalues -- 0.32221 0.34244 0.35293 0.37360 0.37716 Alpha virt. eigenvalues -- 0.40246 0.43049 0.46296 0.50668 0.52990 Alpha virt. eigenvalues -- 0.57672 0.58723 0.89895 0.90761 0.93410 Alpha virt. eigenvalues -- 0.96881 0.98367 0.98787 1.03220 1.06839 Alpha virt. eigenvalues -- 1.07997 1.09866 1.10365 1.11214 1.12124 Alpha virt. eigenvalues -- 1.20226 1.23011 1.25349 1.32596 1.34473 Alpha virt. eigenvalues -- 1.38284 1.39454 1.40087 1.40992 1.45176 Alpha virt. eigenvalues -- 1.49621 1.49823 1.62470 1.62600 1.69674 Alpha virt. eigenvalues -- 1.78764 1.80522 2.01933 2.03657 2.19864 Alpha virt. eigenvalues -- 2.61267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243853 0.400174 0.394558 0.532959 -0.040149 -0.084467 2 H 0.400174 0.462305 -0.018800 -0.054061 0.001881 -0.002004 3 H 0.394558 -0.018800 0.459914 -0.048944 -0.001491 0.002525 4 C 0.532959 -0.054061 -0.048944 5.281435 0.402571 0.271531 5 H -0.040149 0.001881 -0.001491 0.402571 0.443615 -0.031331 6 C -0.084467 -0.002004 0.002525 0.271531 -0.031331 5.452295 7 H -0.000801 0.000194 -0.000063 -0.040941 0.000654 0.384137 8 H 0.002855 0.000042 -0.000041 -0.046781 -0.001532 0.386985 9 C -0.016136 -0.001767 0.000225 -0.077296 0.002067 0.257024 10 H -0.002845 0.001542 0.000044 -0.003370 -0.000006 -0.042030 11 H 0.001714 -0.000079 -0.000046 0.001499 0.000006 -0.045537 12 C 0.000196 0.000117 -0.000001 0.005152 -0.000036 -0.077296 13 H 0.000003 0.000001 0.000000 -0.000036 0.000000 0.002067 14 C -0.000024 -0.000005 0.000000 0.000196 0.000003 -0.016136 15 H -0.000005 0.000000 0.000000 0.000117 0.000001 -0.001767 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000225 7 8 9 10 11 12 1 C -0.000801 0.002855 -0.016136 -0.002845 0.001714 0.000196 2 H 0.000194 0.000042 -0.001767 0.001542 -0.000079 0.000117 3 H -0.000063 -0.000041 0.000225 0.000044 -0.000046 -0.000001 4 C -0.040941 -0.046781 -0.077296 -0.003370 0.001499 0.005152 5 H 0.000654 -0.001532 0.002067 -0.000006 0.000006 -0.000036 6 C 0.384137 0.386985 0.257024 -0.042030 -0.045537 -0.077296 7 H 0.480142 -0.025137 -0.045537 -0.002147 0.003114 0.001499 8 H -0.025137 0.506657 -0.042030 0.003246 -0.002147 -0.003370 9 C -0.045537 -0.042030 5.452296 0.386985 0.384137 0.271531 10 H -0.002147 0.003246 0.386985 0.506657 -0.025137 -0.046781 11 H 0.003114 -0.002147 0.384137 -0.025137 0.480142 -0.040941 12 C 0.001499 -0.003370 0.271531 -0.046781 -0.040941 5.281435 13 H 0.000006 -0.000006 -0.031331 -0.001532 0.000654 0.402571 14 C 0.001714 -0.002845 -0.084467 0.002855 -0.000801 0.532959 15 H -0.000079 0.001542 -0.002004 0.000042 0.000194 -0.054061 16 H -0.000046 0.000044 0.002525 -0.000041 -0.000063 -0.048944 13 14 15 16 1 C 0.000003 -0.000024 -0.000005 0.000000 2 H 0.000001 -0.000005 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000036 0.000196 0.000117 -0.000001 5 H 0.000000 0.000003 0.000001 0.000000 6 C 0.002067 -0.016136 -0.001767 0.000225 7 H 0.000006 0.001714 -0.000079 -0.000046 8 H -0.000006 -0.002845 0.001542 0.000044 9 C -0.031331 -0.084467 -0.002004 0.002525 10 H -0.001532 0.002855 0.000042 -0.000041 11 H 0.000654 -0.000801 0.000194 -0.000063 12 C 0.402571 0.532959 -0.054061 -0.048944 13 H 0.443615 -0.040149 0.001881 -0.001491 14 C -0.040149 5.243853 0.400174 0.394558 15 H 0.001881 0.400174 0.462305 -0.018800 16 H -0.001491 0.394558 -0.018800 0.459914 Mulliken atomic charges: 1 1 C -0.431884 2 H 0.210461 3 H 0.212120 4 C -0.224032 5 H 0.223747 6 C -0.456221 7 H 0.243292 8 H 0.222517 9 C -0.456221 10 H 0.222517 11 H 0.243292 12 C -0.224032 13 H 0.223747 14 C -0.431884 15 H 0.210461 16 H 0.212120 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009303 2 H 0.000000 3 H 0.000000 4 C -0.000285 5 H 0.000000 6 C 0.009588 7 H 0.000000 8 H 0.000000 9 C 0.009588 10 H 0.000000 11 H 0.000000 12 C -0.000285 13 H 0.000000 14 C -0.009303 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 779.7716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7582 YY= -36.2466 ZZ= -41.9727 XY= -0.4151 XZ= 0.9876 YZ= -1.2946 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2343 YY= 2.7459 ZZ= -2.9802 XY= -0.4151 XZ= 0.9876 YZ= -1.2946 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -789.7801 YYYY= -167.0751 ZZZZ= -60.5379 XXXY= -0.6204 XXXZ= 19.1531 YYYX= -4.9007 YYYZ= -5.7699 ZZZX= 0.6607 ZZZY= 0.7085 XXYY= -160.3892 XXZZ= -172.3799 YYZZ= -39.4877 XXYZ= -6.6316 YYXZ= 1.0749 ZZXY= -0.4031 N-N= 2.187804054458D+02 E-N=-9.756577968828D+02 KE= 2.311653272716D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007340124 -0.043333384 -0.027815497 2 1 -0.003078412 0.000365117 0.009739370 3 1 0.001105734 0.003881380 0.003161584 4 6 0.012363623 0.044348150 0.021671178 5 1 0.000074914 -0.003499928 -0.001518647 6 6 -0.019764049 0.006722830 0.027570254 7 1 0.008804731 -0.005042422 -0.002529055 8 1 -0.003322637 -0.006187344 -0.000635942 9 6 0.019763985 -0.006722812 -0.027570294 10 1 0.003322658 0.006187347 0.000635935 11 1 -0.008804745 0.005042423 0.002529064 12 6 -0.012363557 -0.044348181 -0.021671160 13 1 -0.000074806 0.003499879 0.001518689 14 6 0.007339763 0.043333561 0.027815356 15 1 0.003078625 -0.000365223 -0.009739265 16 1 -0.001105703 -0.003881395 -0.003161570 ------------------------------------------------------------------- Cartesian Forces: Max 0.044348181 RMS 0.016826239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039291288 RMS 0.012831710 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.84894224D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.15236646 RMS(Int)= 0.00442503 Iteration 2 RMS(Cart)= 0.00579969 RMS(Int)= 0.00044232 Iteration 3 RMS(Cart)= 0.00002052 RMS(Int)= 0.00044219 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00333 0.00000 -0.00608 -0.00608 2.01593 R2 2.02201 0.00193 0.00000 0.00353 0.00353 2.02554 R3 2.56096 -0.03929 0.00000 -0.05105 -0.05105 2.50991 R4 2.02201 0.00261 0.00000 0.00478 0.00478 2.02678 R5 2.91018 0.00324 0.00000 0.00751 0.00751 2.91769 R6 2.02201 0.00990 0.00000 0.01810 0.01810 2.04011 R7 2.02201 0.00541 0.00000 0.00989 0.00989 2.03190 R8 2.91018 0.00976 0.00000 0.02265 0.02265 2.93282 R9 2.02201 0.00541 0.00000 0.00989 0.00989 2.03190 R10 2.02201 0.00990 0.00000 0.01810 0.01810 2.04011 R11 2.91018 0.00324 0.00000 0.00751 0.00751 2.91769 R12 2.02201 0.00261 0.00000 0.00478 0.00478 2.02678 R13 2.56096 -0.03929 0.00000 -0.05105 -0.05105 2.50991 R14 2.02201 -0.00333 0.00000 -0.00608 -0.00608 2.01593 R15 2.02201 0.00193 0.00000 0.00353 0.00353 2.02554 A1 2.09440 -0.00968 0.00000 -0.03662 -0.03664 2.05776 A2 2.09440 0.00983 0.00000 0.03717 0.03716 2.13155 A3 2.09440 -0.00015 0.00000 -0.00055 -0.00056 2.09383 A4 2.09440 -0.01608 0.00000 -0.04436 -0.04441 2.04998 A5 2.09440 0.03749 0.00000 0.10888 0.10883 2.20323 A6 2.09440 -0.02141 0.00000 -0.06452 -0.06457 2.02982 A7 1.91063 -0.00783 0.00000 -0.01230 -0.01361 1.89703 A8 1.91063 -0.01325 0.00000 -0.04729 -0.04764 1.86300 A9 1.91063 0.03223 0.00000 0.10093 0.10061 2.01125 A10 1.91063 0.00286 0.00000 -0.01589 -0.01682 1.89382 A11 1.91063 -0.00795 0.00000 -0.01281 -0.01367 1.89697 A12 1.91063 -0.00607 0.00000 -0.01264 -0.01183 1.89881 A13 1.91063 -0.00607 0.00000 -0.01264 -0.01183 1.89881 A14 1.91063 -0.00795 0.00000 -0.01281 -0.01367 1.89697 A15 1.91063 0.03223 0.00000 0.10093 0.10061 2.01125 A16 1.91063 0.00286 0.00000 -0.01589 -0.01682 1.89382 A17 1.91063 -0.01325 0.00000 -0.04729 -0.04764 1.86300 A18 1.91063 -0.00783 0.00000 -0.01230 -0.01361 1.89703 A19 2.09440 -0.02141 0.00000 -0.06452 -0.06457 2.02982 A20 2.09440 0.03749 0.00000 0.10888 0.10883 2.20323 A21 2.09440 -0.01608 0.00000 -0.04436 -0.04441 2.04998 A22 2.09440 0.00983 0.00000 0.03717 0.03716 2.13155 A23 2.09440 -0.00015 0.00000 -0.00055 -0.00056 2.09383 A24 2.09440 -0.00968 0.00000 -0.03662 -0.03664 2.05776 D1 -3.14159 -0.00110 0.00000 -0.01479 -0.01485 3.12675 D2 0.00000 0.00021 0.00000 0.00454 0.00460 0.00460 D3 0.00000 -0.00018 0.00000 -0.00418 -0.00424 -0.00424 D4 3.14159 0.00113 0.00000 0.01515 0.01520 -3.12639 D5 1.57080 0.00366 0.00000 0.01154 0.01138 1.58218 D6 -2.61799 -0.00575 0.00000 -0.04442 -0.04354 -2.66153 D7 -0.52360 -0.00155 0.00000 -0.02705 -0.02764 -0.55124 D8 -1.57080 0.00496 0.00000 0.03087 0.03063 -1.54017 D9 0.52360 -0.00444 0.00000 -0.02509 -0.02429 0.49931 D10 2.61799 -0.00025 0.00000 -0.00772 -0.00840 2.60960 D11 1.04720 0.00021 0.00000 0.00385 0.00371 1.05091 D12 -1.04720 0.00529 0.00000 0.03890 0.03906 -1.00814 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 -0.00508 0.00000 -0.03504 -0.03535 -1.08255 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.04720 -0.00529 0.00000 -0.03890 -0.03906 1.00814 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.04720 0.00508 0.00000 0.03505 0.03535 1.08255 D19 -1.04720 -0.00021 0.00000 -0.00385 -0.00371 -1.05091 D20 -2.61799 0.00025 0.00000 0.00772 0.00840 -2.60960 D21 0.52360 0.00155 0.00000 0.02705 0.02764 0.55124 D22 -0.52360 0.00444 0.00000 0.02509 0.02429 -0.49931 D23 2.61799 0.00575 0.00000 0.04442 0.04353 2.66153 D24 1.57080 -0.00496 0.00000 -0.03087 -0.03063 1.54017 D25 -1.57080 -0.00366 0.00000 -0.01154 -0.01138 -1.58218 D26 0.00000 -0.00021 0.00000 -0.00454 -0.00460 -0.00460 D27 -3.14159 -0.00113 0.00000 -0.01515 -0.01520 3.12639 D28 -3.14159 0.00110 0.00000 0.01478 0.01484 -3.12675 D29 0.00000 0.00018 0.00000 0.00418 0.00424 0.00424 Item Value Threshold Converged? Maximum Force 0.039291 0.000450 NO RMS Force 0.012832 0.000300 NO Maximum Displacement 0.531995 0.001800 NO RMS Displacement 0.151417 0.001200 NO Predicted change in Energy=-1.977511D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091621 -0.987104 2.333253 2 1 0 -1.615883 -0.040268 2.209973 3 1 0 -2.537256 -1.204579 3.283524 4 6 0 -2.132999 -1.888997 1.359107 5 1 0 -2.618747 -2.821857 1.569193 6 6 0 -1.525055 -1.736818 -0.051959 7 1 0 -0.514227 -2.115575 -0.035867 8 1 0 -2.110395 -2.354059 -0.709621 9 6 0 -1.504840 -0.289212 -0.611138 10 1 0 -0.919500 0.328029 0.046524 11 1 0 -2.515668 0.089545 -0.627230 12 6 0 -0.896896 -0.137033 -2.022205 13 1 0 -0.411148 0.795826 -2.232291 14 6 0 -0.938274 -1.038926 -2.996350 15 1 0 -1.414014 -1.985762 -2.873070 16 1 0 -0.492639 -0.821453 -3.946621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066782 0.000000 3 H 1.071868 1.832228 0.000000 4 C 1.328188 2.099805 2.082122 0.000000 5 H 2.056202 3.025487 2.358211 1.072527 0.000000 6 C 2.563650 2.828934 3.526085 1.543977 2.236427 7 H 3.061756 3.250284 3.992608 2.148887 2.739353 8 H 3.335866 3.757952 4.177167 2.120479 2.381229 9 C 3.082337 2.834250 4.131849 2.614529 3.522630 10 H 2.886620 2.302412 3.929910 2.847923 3.889440 11 H 3.178592 2.979292 4.119372 2.829594 3.648447 12 C 4.595650 4.293906 5.655192 4.003823 4.803248 13 H 5.181411 4.678049 6.240687 4.803248 5.693190 14 C 5.453216 5.344368 6.482361 4.595650 5.181411 15 H 5.344368 5.446377 6.306788 4.293906 4.678049 16 H 6.482361 6.306788 7.523446 5.655191 6.240686 6 7 8 9 10 6 C 0.000000 7 H 1.079578 0.000000 8 H 1.075235 1.748877 0.000000 9 C 1.551983 2.155888 2.154063 0.000000 10 H 2.154063 2.478354 3.030443 1.075235 0.000000 11 H 2.155888 3.036121 2.478354 1.079578 1.748877 12 C 2.614529 2.829594 2.847922 1.543977 2.120479 13 H 3.522630 3.648447 3.889440 2.236427 2.381229 14 C 3.082337 3.178592 2.886619 2.563650 3.335866 15 H 2.834250 2.979293 2.302412 2.828934 3.757952 16 H 4.131848 4.119371 3.929909 3.526085 4.177167 11 12 13 14 15 11 H 0.000000 12 C 2.148887 0.000000 13 H 2.739353 1.072527 0.000000 14 C 3.061756 1.328188 2.056202 0.000000 15 H 3.250283 2.099805 3.025487 1.066782 0.000000 16 H 3.992608 2.082122 2.358211 1.071868 1.832228 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 2.686015 0.467265 -0.037116 2 1 0 2.300127 1.427119 -0.297492 3 1 0 3.739747 0.381337 0.139425 4 6 0 1.907530 -0.604493 0.059718 5 1 0 2.376648 -1.535187 0.312804 6 6 0 0.383145 -0.650023 -0.181197 7 1 0 0.203871 -0.878820 -1.220909 8 1 0 -0.001007 -1.456721 0.416963 9 6 0 -0.383145 0.650024 0.181197 10 1 0 0.001007 1.456722 -0.416963 11 1 0 -0.203871 0.878820 1.220910 12 6 0 -1.907530 0.604493 -0.059718 13 1 0 -2.376649 1.535186 -0.312805 14 6 0 -2.686015 -0.467266 0.037116 15 1 0 -2.300127 -1.427119 0.297494 16 1 0 -3.739746 -0.381338 -0.139426 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5390132 1.5842721 1.4297298 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4394897395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.684070755 A.U. after 11 cycles Convg = 0.4579D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001158344 -0.015359102 -0.014543483 2 1 0.000657930 0.004835321 0.001541136 3 1 0.000570185 0.002587520 0.001925062 4 6 0.006035330 0.018599152 0.002344444 5 1 0.000055903 -0.003526431 -0.003511209 6 6 -0.007018663 0.003924281 0.008488458 7 1 0.003061297 -0.003440995 -0.001518220 8 1 -0.000445833 -0.004664665 -0.005009839 9 6 0.007018612 -0.003924268 -0.008488463 10 1 0.000445833 0.004664669 0.005009843 11 1 -0.003061294 0.003440992 0.001518228 12 6 -0.006035291 -0.018599164 -0.002344429 13 1 -0.000055842 0.003526403 0.003511229 14 6 0.001158188 0.015359169 0.014543411 15 1 -0.000657817 -0.004835361 -0.001541105 16 1 -0.000570193 -0.002587519 -0.001925062 ------------------------------------------------------------------- Cartesian Forces: Max 0.018599164 RMS 0.006787172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014319348 RMS 0.004523549 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 6.10D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.00237 0.00239 0.01227 0.01235 Eigenvalues --- 0.02681 0.02681 0.02682 0.02685 0.03735 Eigenvalues --- 0.03800 0.05259 0.05350 0.09603 0.09642 Eigenvalues --- 0.13012 0.13033 0.15337 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16109 0.21404 0.22000 Eigenvalues --- 0.22072 0.25966 0.28476 0.28519 0.36148 Eigenvalues --- 0.36800 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.44283 Eigenvalues --- 0.51120 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.75582579D-03. Quartic linear search produced a step of -0.05358. Iteration 1 RMS(Cart)= 0.05241955 RMS(Int)= 0.00093938 Iteration 2 RMS(Cart)= 0.00123341 RMS(Int)= 0.00003528 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00003528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01593 0.00441 0.00033 0.00954 0.00987 2.02579 R2 2.02554 0.00094 -0.00019 0.00325 0.00306 2.02859 R3 2.50991 -0.01351 0.00274 -0.03634 -0.03360 2.47631 R4 2.02678 0.00235 -0.00026 0.00709 0.00683 2.03362 R5 2.91769 -0.01432 -0.00040 -0.04485 -0.04526 2.87244 R6 2.04011 0.00405 -0.00097 0.01465 0.01368 2.05379 R7 2.03190 0.00598 -0.00053 0.01746 0.01693 2.04883 R8 2.93282 -0.00648 -0.00121 -0.01560 -0.01681 2.91601 R9 2.03190 0.00598 -0.00053 0.01746 0.01693 2.04883 R10 2.04011 0.00405 -0.00097 0.01465 0.01368 2.05379 R11 2.91769 -0.01432 -0.00040 -0.04485 -0.04525 2.87244 R12 2.02678 0.00235 -0.00026 0.00709 0.00683 2.03362 R13 2.50991 -0.01351 0.00274 -0.03634 -0.03360 2.47631 R14 2.01593 0.00441 0.00033 0.00954 0.00987 2.02579 R15 2.02554 0.00094 -0.00019 0.00325 0.00306 2.02859 A1 2.05776 -0.00377 0.00196 -0.03016 -0.02824 2.02951 A2 2.13155 0.00120 -0.00199 0.01563 0.01359 2.14514 A3 2.09383 0.00257 0.00003 0.01469 0.01467 2.10850 A4 2.04998 0.00486 0.00238 0.01654 0.01892 2.06890 A5 2.20323 -0.00082 -0.00583 0.02275 0.01692 2.22014 A6 2.02982 -0.00404 0.00346 -0.03922 -0.03577 1.99406 A7 1.89703 0.00289 0.00073 0.00265 0.00341 1.90043 A8 1.86300 0.00401 0.00255 0.01599 0.01864 1.88163 A9 2.01125 -0.00960 -0.00539 -0.01456 -0.01991 1.99134 A10 1.89382 -0.00291 0.00090 -0.02223 -0.02128 1.87254 A11 1.89697 0.00287 0.00073 0.00221 0.00295 1.89992 A12 1.89881 0.00289 0.00063 0.01490 0.01558 1.91438 A13 1.89881 0.00289 0.00063 0.01490 0.01558 1.91438 A14 1.89697 0.00287 0.00073 0.00221 0.00295 1.89992 A15 2.01125 -0.00960 -0.00539 -0.01456 -0.01991 1.99134 A16 1.89382 -0.00291 0.00090 -0.02223 -0.02128 1.87254 A17 1.86300 0.00401 0.00255 0.01599 0.01864 1.88163 A18 1.89703 0.00289 0.00073 0.00265 0.00341 1.90043 A19 2.02982 -0.00404 0.00346 -0.03922 -0.03577 1.99406 A20 2.20323 -0.00082 -0.00583 0.02275 0.01692 2.22014 A21 2.04998 0.00486 0.00238 0.01654 0.01892 2.06890 A22 2.13155 0.00120 -0.00199 0.01563 0.01359 2.14514 A23 2.09383 0.00257 0.00003 0.01469 0.01467 2.10850 A24 2.05776 -0.00377 0.00196 -0.03016 -0.02824 2.02951 D1 3.12675 0.00073 0.00080 0.02286 0.02371 -3.13273 D2 0.00460 0.00070 -0.00025 0.01883 0.01854 0.02314 D3 -0.00424 0.00010 0.00023 0.00519 0.00547 0.00122 D4 -3.12639 0.00007 -0.00081 0.00116 0.00030 -3.12609 D5 1.58218 0.00024 -0.00061 0.07378 0.07315 1.65533 D6 -2.66153 0.00042 0.00233 0.05758 0.05986 -2.60167 D7 -0.55124 0.00096 0.00148 0.07901 0.08046 -0.47078 D8 -1.54017 0.00013 -0.00164 0.06926 0.06766 -1.47250 D9 0.49931 0.00031 0.00130 0.05306 0.05437 0.55368 D10 2.60960 0.00085 0.00045 0.07448 0.07497 2.68457 D11 1.05091 -0.00095 -0.00020 -0.02195 -0.02211 1.02879 D12 -1.00814 -0.00071 -0.00209 -0.00499 -0.00706 -1.01520 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.08255 -0.00024 0.00189 -0.01697 -0.01506 -1.09760 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.00814 0.00071 0.00209 0.00499 0.00706 1.01520 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.08255 0.00024 -0.00189 0.01697 0.01506 1.09760 D19 -1.05091 0.00095 0.00020 0.02195 0.02211 -1.02879 D20 -2.60960 -0.00085 -0.00045 -0.07448 -0.07497 -2.68457 D21 0.55124 -0.00096 -0.00148 -0.07901 -0.08046 0.47078 D22 -0.49931 -0.00031 -0.00130 -0.05306 -0.05437 -0.55368 D23 2.66153 -0.00042 -0.00233 -0.05758 -0.05986 2.60167 D24 1.54017 -0.00013 0.00164 -0.06926 -0.06766 1.47250 D25 -1.58218 -0.00024 0.00061 -0.07378 -0.07315 -1.65533 D26 -0.00460 -0.00070 0.00025 -0.01884 -0.01854 -0.02314 D27 3.12639 -0.00007 0.00081 -0.00116 -0.00030 3.12609 D28 -3.12675 -0.00073 -0.00080 -0.02287 -0.02371 3.13273 D29 0.00424 -0.00010 -0.00023 -0.00519 -0.00547 -0.00122 Item Value Threshold Converged? Maximum Force 0.014319 0.000450 NO RMS Force 0.004524 0.000300 NO Maximum Displacement 0.103193 0.001800 NO RMS Displacement 0.052198 0.001200 NO Predicted change in Energy=-2.601461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091771 -0.978384 2.284613 2 1 0 -1.667347 -0.002289 2.156969 3 1 0 -2.514727 -1.190510 3.248191 4 6 0 -2.112438 -1.876083 1.330216 5 1 0 -2.564140 -2.831595 1.532817 6 6 0 -1.543657 -1.739285 -0.072731 7 1 0 -0.540669 -2.157560 -0.088047 8 1 0 -2.153552 -2.340203 -0.737867 9 6 0 -1.486238 -0.286745 -0.590366 10 1 0 -0.876344 0.314173 0.074770 11 1 0 -2.489227 0.131530 -0.575050 12 6 0 -0.917457 -0.149947 -1.993314 13 1 0 -0.465755 0.805564 -2.195914 14 6 0 -0.938124 -1.047646 -2.947710 15 1 0 -1.362548 -2.023741 -2.820066 16 1 0 -0.515167 -0.835521 -3.911288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072003 0.000000 3 H 1.073485 1.822275 0.000000 4 C 1.310406 2.095884 2.076168 0.000000 5 H 2.054926 3.032948 2.374470 1.076143 0.000000 6 C 2.537020 2.829137 3.503235 1.520029 2.193698 7 H 3.070162 3.309788 3.995319 2.135687 2.678798 8 H 3.315683 3.752641 4.164241 2.119922 2.359249 9 C 3.018367 2.767953 4.075426 2.570362 3.485117 10 H 2.833968 2.249752 3.875431 2.810924 3.856217 11 H 3.093146 2.856103 4.045443 2.793299 3.637145 12 C 4.512868 4.220069 5.577402 3.931078 4.726140 13 H 5.089354 4.587379 6.149868 4.726140 5.615655 14 C 5.358443 5.261396 6.394942 4.512868 5.089354 15 H 5.261396 5.380525 6.232618 4.220069 4.587379 16 H 6.394941 6.232618 7.441934 5.577402 6.149868 6 7 8 9 10 6 C 0.000000 7 H 1.086818 0.000000 8 H 1.084195 1.748432 0.000000 9 C 1.543087 2.155546 2.164198 0.000000 10 H 2.164198 2.499730 3.055707 1.084195 0.000000 11 H 2.155546 3.045322 2.499730 1.086818 1.748432 12 C 2.570362 2.793299 2.810924 1.520029 2.119922 13 H 3.485117 3.637145 3.856217 2.193698 2.359249 14 C 3.018367 3.093146 2.833968 2.537020 3.315683 15 H 2.767953 2.856102 2.249752 2.829137 3.752641 16 H 4.075426 4.045443 3.875431 3.503235 4.164241 11 12 13 14 15 11 H 0.000000 12 C 2.135687 0.000000 13 H 2.678798 1.076143 0.000000 14 C 3.070162 1.310406 2.054926 0.000000 15 H 3.309788 2.095884 3.032948 1.072003 0.000000 16 H 3.995319 2.076168 2.374470 1.073485 1.822275 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.639577 -0.457869 -0.034879 2 1 0 -2.260387 -1.437319 -0.249552 3 1 0 -3.699557 -0.381171 0.116549 4 6 0 -1.871023 0.599990 0.051282 5 1 0 -2.325550 1.548587 0.278551 6 6 0 -0.366037 0.661755 -0.152895 7 1 0 -0.161980 0.946471 -1.181716 8 1 0 0.022769 1.449460 0.482582 9 6 0 0.366037 -0.661755 0.152895 10 1 0 -0.022769 -1.449460 -0.482582 11 1 0 0.161980 -0.946471 1.181716 12 6 0 1.871023 -0.599990 -0.051282 13 1 0 2.325550 -1.548587 -0.278552 14 6 0 2.639577 0.457869 0.034879 15 1 0 2.260387 1.437319 0.249551 16 1 0 3.699557 0.381171 -0.116550 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5529060 1.6432992 1.4741970 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6257482266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.686523965 A.U. after 12 cycles Convg = 0.5481D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001034598 0.005139454 0.004722166 2 1 0.000308124 0.000607474 0.000550341 3 1 0.000366422 0.000892100 0.000385298 4 6 -0.000250573 -0.006771724 -0.007167304 5 1 0.000812991 -0.000780730 0.000629984 6 6 -0.001076630 0.002489120 0.002543910 7 1 -0.000608500 -0.000845634 -0.000928099 8 1 0.000687114 0.000792374 -0.000491524 9 6 0.001076639 -0.002489120 -0.002543906 10 1 -0.000687120 -0.000792371 0.000491525 11 1 0.000608508 0.000845630 0.000928087 12 6 0.000250562 0.006771720 0.007167308 13 1 -0.000813013 0.000780740 -0.000629990 14 6 0.001034690 -0.005139490 -0.004722128 15 1 -0.000308168 -0.000607455 -0.000550359 16 1 -0.000366451 -0.000892088 -0.000385309 ------------------------------------------------------------------- Cartesian Forces: Max 0.007167308 RMS 0.002643388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008663116 RMS 0.001611822 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.43D-01 RLast= 2.79D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00217 0.00237 0.00237 0.01259 0.01267 Eigenvalues --- 0.02680 0.02681 0.02682 0.02708 0.03797 Eigenvalues --- 0.03857 0.05217 0.05243 0.09470 0.09540 Eigenvalues --- 0.12925 0.12946 0.14862 0.15999 0.16000 Eigenvalues --- 0.16000 0.16089 0.16189 0.21997 0.22000 Eigenvalues --- 0.22674 0.25724 0.28519 0.28556 0.36110 Eigenvalues --- 0.36855 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37324 0.41913 Eigenvalues --- 0.53930 0.662871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.32285957D-03. Quartic linear search produced a step of -0.00020. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.804 Iteration 1 RMS(Cart)= 0.06254550 RMS(Int)= 0.00180074 Iteration 2 RMS(Cart)= 0.00251800 RMS(Int)= 0.00001159 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00001153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02579 0.00061 0.00000 0.00190 0.00190 2.02769 R2 2.02859 0.00003 0.00000 0.00061 0.00061 2.02920 R3 2.47631 0.00866 0.00001 0.00512 0.00513 2.48143 R4 2.03362 0.00047 0.00000 0.00198 0.00198 2.03560 R5 2.87244 -0.00081 0.00001 -0.00652 -0.00652 2.86592 R6 2.05379 -0.00022 0.00000 0.00219 0.00219 2.05598 R7 2.04883 -0.00052 0.00000 0.00142 0.00142 2.05025 R8 2.91601 -0.00132 0.00000 -0.00379 -0.00379 2.91222 R9 2.04883 -0.00052 0.00000 0.00142 0.00142 2.05025 R10 2.05379 -0.00022 0.00000 0.00219 0.00219 2.05598 R11 2.87244 -0.00081 0.00001 -0.00653 -0.00652 2.86592 R12 2.03362 0.00047 0.00000 0.00198 0.00198 2.03560 R13 2.47631 0.00866 0.00001 0.00512 0.00513 2.48143 R14 2.02579 0.00061 0.00000 0.00190 0.00190 2.02769 R15 2.02859 0.00003 0.00000 0.00061 0.00061 2.02920 A1 2.02951 -0.00109 0.00001 -0.01065 -0.01065 2.01886 A2 2.14514 0.00009 0.00000 0.00451 0.00450 2.14965 A3 2.10850 0.00100 0.00000 0.00618 0.00617 2.11467 A4 2.06890 0.00068 0.00000 0.00116 0.00114 2.07004 A5 2.22014 -0.00172 0.00000 0.00330 0.00328 2.22343 A6 1.99406 0.00103 0.00001 -0.00457 -0.00458 1.98948 A7 1.90043 0.00012 0.00000 0.00288 0.00287 1.90330 A8 1.88163 0.00044 0.00000 0.00265 0.00264 1.88428 A9 1.99134 0.00041 0.00000 0.00768 0.00767 1.99901 A10 1.87254 -0.00037 0.00000 -0.01080 -0.01080 1.86174 A11 1.89992 -0.00010 0.00000 -0.00063 -0.00066 1.89926 A12 1.91438 -0.00056 0.00000 -0.00292 -0.00295 1.91143 A13 1.91438 -0.00056 0.00000 -0.00292 -0.00295 1.91143 A14 1.89992 -0.00010 0.00000 -0.00063 -0.00066 1.89926 A15 1.99134 0.00041 0.00000 0.00768 0.00767 1.99901 A16 1.87254 -0.00037 0.00000 -0.01080 -0.01080 1.86174 A17 1.88163 0.00044 0.00000 0.00265 0.00264 1.88428 A18 1.90043 0.00012 0.00000 0.00288 0.00287 1.90330 A19 1.99406 0.00103 0.00001 -0.00457 -0.00458 1.98948 A20 2.22014 -0.00172 0.00000 0.00330 0.00328 2.22343 A21 2.06890 0.00068 0.00000 0.00116 0.00114 2.07004 A22 2.14514 0.00009 0.00000 0.00451 0.00450 2.14965 A23 2.10850 0.00100 0.00000 0.00618 0.00617 2.11467 A24 2.02951 -0.00109 0.00001 -0.01065 -0.01065 2.01886 D1 -3.13273 -0.00027 0.00000 -0.00890 -0.00892 3.14154 D2 0.02314 -0.00013 0.00000 0.00161 0.00161 0.02475 D3 0.00122 0.00005 0.00000 -0.00117 -0.00118 0.00004 D4 -3.12609 0.00019 0.00000 0.00934 0.00935 -3.11675 D5 1.65533 0.00065 -0.00001 0.12202 0.12202 1.77736 D6 -2.60167 0.00052 -0.00001 0.11221 0.11220 -2.48947 D7 -0.47078 0.00041 -0.00002 0.11547 0.11546 -0.35532 D8 -1.47250 0.00079 -0.00001 0.13211 0.13210 -1.34040 D9 0.55368 0.00066 -0.00001 0.12231 0.12228 0.67596 D10 2.68457 0.00054 -0.00001 0.12556 0.12554 2.81011 D11 1.02879 -0.00045 0.00000 -0.00654 -0.00653 1.02227 D12 -1.01520 0.00036 0.00000 0.00847 0.00847 -1.00672 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09760 -0.00081 0.00000 -0.01502 -0.01500 -1.11260 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.01520 -0.00036 0.00000 -0.00847 -0.00847 1.00672 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.09760 0.00081 0.00000 0.01502 0.01500 1.11260 D19 -1.02879 0.00045 0.00000 0.00654 0.00653 -1.02227 D20 -2.68457 -0.00054 0.00001 -0.12557 -0.12554 -2.81011 D21 0.47078 -0.00041 0.00002 -0.11547 -0.11546 0.35532 D22 -0.55368 -0.00066 0.00001 -0.12231 -0.12228 -0.67596 D23 2.60167 -0.00052 0.00001 -0.11221 -0.11220 2.48947 D24 1.47250 -0.00079 0.00001 -0.13211 -0.13210 1.34040 D25 -1.65533 -0.00065 0.00001 -0.12202 -0.12202 -1.77736 D26 -0.02314 0.00013 0.00000 -0.00161 -0.00161 -0.02476 D27 3.12609 -0.00019 0.00000 -0.00934 -0.00935 3.11675 D28 3.13273 0.00027 0.00000 0.00890 0.00892 -3.14154 D29 -0.00122 -0.00005 0.00000 0.00117 0.00118 -0.00004 Item Value Threshold Converged? Maximum Force 0.008663 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.167902 0.001800 NO RMS Displacement 0.062477 0.001200 NO Predicted change in Energy=-7.550729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118010 -0.969521 2.272438 2 1 0 -1.756197 0.030037 2.126411 3 1 0 -2.500191 -1.187464 3.251978 4 6 0 -2.104240 -1.883389 1.329604 5 1 0 -2.486217 -2.864613 1.556839 6 6 0 -1.573915 -1.740325 -0.084010 7 1 0 -0.595685 -2.212493 -0.145800 8 1 0 -2.230151 -2.296232 -0.745396 9 6 0 -1.455981 -0.285705 -0.579088 10 1 0 -0.799744 0.270202 0.082298 11 1 0 -2.434210 0.186463 -0.517297 12 6 0 -0.925655 -0.142642 -1.992702 13 1 0 -0.543678 0.838582 -2.219937 14 6 0 -0.911886 -1.056510 -2.935535 15 1 0 -1.273699 -2.056067 -2.789509 16 1 0 -0.529705 -0.838567 -3.915075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073008 0.000000 3 H 1.073806 1.817342 0.000000 4 C 1.313118 2.101721 2.082452 0.000000 5 H 2.058891 3.039134 2.384642 1.077192 0.000000 6 C 2.538312 2.837846 3.506060 1.516581 2.188311 7 H 3.116140 3.396863 4.027744 2.135619 2.626472 8 H 3.298493 3.726048 4.157076 2.119415 2.385144 9 C 3.006174 2.740355 4.071929 2.572147 3.503475 10 H 2.841029 2.269555 3.881130 2.809881 3.852989 11 H 3.036264 2.733746 4.012413 2.793602 3.689689 12 C 4.505203 4.205557 5.574717 3.931536 4.737480 13 H 5.092071 4.584178 6.154238 4.737480 5.634816 14 C 5.346521 5.245641 6.389458 4.505203 5.092071 15 H 5.245641 5.361987 6.225618 4.205557 4.584178 16 H 6.389458 6.225618 7.441182 5.574718 6.154238 6 7 8 9 10 6 C 0.000000 7 H 1.087977 0.000000 8 H 1.084947 1.742987 0.000000 9 C 1.541081 2.154149 2.160837 0.000000 10 H 2.160837 2.501489 3.052495 1.084947 0.000000 11 H 2.154149 3.045189 2.501489 1.087977 1.742987 12 C 2.572147 2.793602 2.809881 1.516581 2.119415 13 H 3.503475 3.689689 3.852989 2.188311 2.385144 14 C 3.006174 3.036265 2.841029 2.538312 3.298494 15 H 2.740356 2.733746 2.269555 2.837846 3.726048 16 H 4.071929 4.012413 3.881130 3.506060 4.157076 11 12 13 14 15 11 H 0.000000 12 C 2.135619 0.000000 13 H 2.626472 1.077192 0.000000 14 C 3.116140 1.313118 2.058891 0.000000 15 H 3.396862 2.101721 3.039134 1.073008 0.000000 16 H 4.027744 2.082452 2.384642 1.073806 1.817342 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 2.632899 -0.462033 0.026238 2 1 0 2.247060 -1.450558 0.185281 3 1 0 3.699305 -0.389905 -0.076891 4 6 0 1.870022 0.604612 -0.041326 5 1 0 2.335720 1.562307 -0.203467 6 6 0 0.362797 0.670238 0.113541 7 1 0 0.123759 1.034216 1.110574 8 1 0 -0.013555 1.409179 -0.586055 9 6 0 -0.362797 -0.670238 -0.113541 10 1 0 0.013555 -1.409179 0.586055 11 1 0 -0.123759 -1.034216 -1.110574 12 6 0 -1.870022 -0.604612 0.041326 13 1 0 -2.335720 -1.562307 0.203467 14 6 0 -2.632899 0.462033 -0.026238 15 1 0 -2.247060 1.450558 -0.185281 16 1 0 -3.699305 0.389905 0.076891 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4859148 1.6517547 1.4753098 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6934918139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687502346 A.U. after 12 cycles Convg = 0.8107D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000613677 0.004103121 0.003032977 2 1 0.000027628 -0.000219162 -0.000460958 3 1 -0.000184371 -0.000086100 -0.000304114 4 6 0.000950045 -0.005097758 -0.003162309 5 1 0.000614562 0.000139795 0.000517883 6 6 -0.000308517 0.001939916 -0.000622600 7 1 -0.000873860 -0.000313464 0.000331125 8 1 -0.000174768 0.000786796 -0.000137268 9 6 0.000308543 -0.001939920 0.000622608 10 1 0.000174764 -0.000786797 0.000137270 11 1 0.000873861 0.000313465 -0.000331133 12 6 -0.000950074 0.005097763 0.003162303 13 1 -0.000614567 -0.000139792 -0.000517884 14 6 0.000613695 -0.004103126 -0.003032969 15 1 -0.000027644 0.000219167 0.000460953 16 1 0.000184379 0.000086098 0.000304116 ------------------------------------------------------------------- Cartesian Forces: Max 0.005097763 RMS 0.001710845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004279589 RMS 0.000922574 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.30D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.913 Quartic linear search produced a step of 1.41437. Iteration 1 RMS(Cart)= 0.08832938 RMS(Int)= 0.00362485 Iteration 2 RMS(Cart)= 0.00511819 RMS(Int)= 0.00003945 Iteration 3 RMS(Cart)= 0.00001131 RMS(Int)= 0.00003913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02769 -0.00013 0.00269 0.00000 0.00269 2.03038 R2 2.02920 -0.00019 0.00086 0.00000 0.00086 2.03006 R3 2.48143 0.00428 0.00725 0.00000 0.00725 2.48868 R4 2.03560 -0.00024 0.00280 0.00000 0.00280 2.03840 R5 2.86592 -0.00052 -0.00922 0.00000 -0.00922 2.85671 R6 2.05598 -0.00067 0.00310 0.00000 0.00310 2.05907 R7 2.05025 -0.00021 0.00201 0.00000 0.00201 2.05226 R8 2.91222 -0.00140 -0.00536 0.00000 -0.00536 2.90686 R9 2.05025 -0.00021 0.00201 0.00000 0.00201 2.05226 R10 2.05598 -0.00067 0.00310 0.00000 0.00310 2.05907 R11 2.86592 -0.00052 -0.00922 0.00000 -0.00922 2.85671 R12 2.03560 -0.00024 0.00280 0.00000 0.00280 2.03840 R13 2.48143 0.00428 0.00725 0.00000 0.00725 2.48868 R14 2.02769 -0.00013 0.00269 0.00000 0.00269 2.03038 R15 2.02920 -0.00019 0.00086 0.00000 0.00086 2.03006 A1 2.01886 0.00047 -0.01506 0.00000 -0.01509 2.00378 A2 2.14965 -0.00053 0.00637 0.00000 0.00634 2.15599 A3 2.11467 0.00005 0.00873 0.00000 0.00870 2.12337 A4 2.07004 0.00053 0.00161 0.00000 0.00156 2.07161 A5 2.22343 -0.00184 0.00464 0.00000 0.00459 2.22802 A6 1.98948 0.00131 -0.00648 0.00000 -0.00652 1.98296 A7 1.90330 -0.00038 0.00406 0.00000 0.00401 1.90731 A8 1.88428 0.00029 0.00374 0.00000 0.00375 1.88802 A9 1.99901 -0.00002 0.01084 0.00000 0.01078 2.00978 A10 1.86174 0.00007 -0.01528 0.00000 -0.01532 1.84642 A11 1.89926 0.00027 -0.00093 0.00000 -0.00105 1.89821 A12 1.91143 -0.00023 -0.00417 0.00000 -0.00425 1.90718 A13 1.91143 -0.00023 -0.00417 0.00000 -0.00425 1.90718 A14 1.89926 0.00027 -0.00093 0.00000 -0.00105 1.89821 A15 1.99901 -0.00002 0.01084 0.00000 0.01078 2.00978 A16 1.86174 0.00007 -0.01528 0.00000 -0.01532 1.84642 A17 1.88428 0.00029 0.00374 0.00000 0.00375 1.88802 A18 1.90330 -0.00038 0.00405 0.00000 0.00401 1.90731 A19 1.98948 0.00131 -0.00648 0.00000 -0.00652 1.98296 A20 2.22343 -0.00184 0.00464 0.00000 0.00459 2.22802 A21 2.07004 0.00053 0.00161 0.00000 0.00156 2.07161 A22 2.14965 -0.00053 0.00637 0.00000 0.00634 2.15599 A23 2.11467 0.00005 0.00873 0.00000 0.00870 2.12337 A24 2.01886 0.00047 -0.01506 0.00000 -0.01509 2.00378 D1 3.14154 0.00018 -0.01261 0.00000 -0.01264 3.12890 D2 0.02475 -0.00010 0.00228 0.00000 0.00231 0.02706 D3 0.00004 -0.00006 -0.00167 0.00000 -0.00170 -0.00166 D4 -3.11675 -0.00034 0.01322 0.00000 0.01325 -3.10350 D5 1.77736 0.00073 0.17259 0.00000 0.17265 1.95000 D6 -2.48947 0.00077 0.15869 0.00000 0.15867 -2.33080 D7 -0.35532 0.00068 0.16331 0.00000 0.16332 -0.19199 D8 -1.34040 0.00047 0.18685 0.00000 0.18687 -1.15353 D9 0.67596 0.00051 0.17295 0.00000 0.17289 0.84885 D10 2.81011 0.00042 0.17757 0.00000 0.17754 2.98766 D11 1.02227 -0.00019 -0.00923 0.00000 -0.00919 1.01308 D12 -1.00672 -0.00030 0.01199 0.00000 0.01198 -0.99474 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.11260 0.00011 -0.02122 0.00000 -0.02118 -1.13378 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.00672 0.00030 -0.01199 0.00000 -0.01198 0.99474 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.11260 -0.00011 0.02122 0.00000 0.02118 1.13378 D19 -1.02227 0.00019 0.00923 0.00000 0.00919 -1.01308 D20 -2.81011 -0.00042 -0.17757 0.00000 -0.17754 -2.98766 D21 0.35532 -0.00068 -0.16331 0.00000 -0.16332 0.19200 D22 -0.67596 -0.00051 -0.17295 0.00000 -0.17289 -0.84885 D23 2.48947 -0.00077 -0.15869 0.00000 -0.15867 2.33080 D24 1.34040 -0.00047 -0.18685 0.00000 -0.18687 1.15353 D25 -1.77736 -0.00073 -0.17259 0.00000 -0.17265 -1.95000 D26 -0.02476 0.00010 -0.00228 0.00000 -0.00231 -0.02706 D27 3.11675 0.00034 -0.01322 0.00000 -0.01325 3.10350 D28 -3.14154 -0.00018 0.01261 0.00000 0.01264 -3.12890 D29 -0.00004 0.00006 0.00167 0.00000 0.00170 0.00166 Item Value Threshold Converged? Maximum Force 0.004280 0.000450 NO RMS Force 0.000923 0.000300 NO Maximum Displacement 0.247367 0.001800 NO RMS Displacement 0.088236 0.001200 NO Predicted change in Energy=-1.010341D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.156820 -0.959855 2.260387 2 1 0 -1.887098 0.066563 2.092710 3 1 0 -2.480081 -1.183403 3.260168 4 6 0 -2.092186 -1.890200 1.330521 5 1 0 -2.371157 -2.899905 1.587842 6 6 0 -1.617184 -1.738184 -0.096543 7 1 0 -0.682346 -2.283116 -0.224556 8 1 0 -2.336103 -2.227761 -0.746842 9 6 0 -1.412710 -0.287847 -0.566554 10 1 0 -0.693791 0.201730 0.083745 11 1 0 -2.347548 0.257086 -0.438542 12 6 0 -0.937709 -0.135831 -1.993618 13 1 0 -0.658738 0.873875 -2.250939 14 6 0 -0.873076 -1.066175 -2.923484 15 1 0 -1.142798 -2.092593 -2.755808 16 1 0 -0.549816 -0.842627 -3.923266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074430 0.000000 3 H 1.074260 1.810249 0.000000 4 C 1.316954 2.109956 2.091306 0.000000 5 H 2.064473 3.047809 2.398941 1.078677 0.000000 6 C 2.540102 2.850052 3.509969 1.511704 2.180647 7 H 3.178054 3.513139 4.072409 2.135485 2.552899 8 H 3.268509 3.678123 4.143373 2.118698 2.429764 9 C 2.999481 2.724396 4.072481 2.574513 3.518933 10 H 2.868362 2.340554 3.898601 2.808225 3.833537 11 H 2.966738 2.579835 3.971526 2.793856 3.751450 12 C 4.501312 4.200046 5.574817 3.931988 4.745707 13 H 5.094985 4.585620 6.158082 4.745707 5.648896 14 C 5.341518 5.241521 6.390130 4.501312 5.094985 15 H 5.241521 5.359484 6.229520 4.200046 4.585620 16 H 6.390130 6.229520 7.446057 5.574817 6.158082 6 7 8 9 10 6 C 0.000000 7 H 1.089615 0.000000 8 H 1.086010 1.735154 0.000000 9 C 1.538245 2.152091 2.156021 0.000000 10 H 2.156021 2.503925 3.047866 1.086010 0.000000 11 H 2.152091 3.044883 2.503925 1.089615 1.735154 12 C 2.574513 2.793856 2.808225 1.511704 2.118698 13 H 3.518933 3.751450 3.833537 2.180647 2.429764 14 C 2.999481 2.966739 2.868362 2.540102 3.268509 15 H 2.724397 2.579836 2.340554 2.850052 3.678123 16 H 4.072481 3.971527 3.898600 3.509969 4.143373 11 12 13 14 15 11 H 0.000000 12 C 2.135485 0.000000 13 H 2.552899 1.078677 0.000000 14 C 3.178054 1.316954 2.064473 0.000000 15 H 3.513138 2.109956 3.047809 1.074430 0.000000 16 H 4.072409 2.091306 2.398941 1.074260 1.810249 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 2.630010 -0.464579 0.012918 2 1 0 2.242798 -1.463743 0.091273 3 1 0 3.701642 -0.397893 -0.021595 4 6 0 1.868947 0.609461 -0.026964 5 1 0 2.341426 1.576803 -0.094462 6 6 0 0.361128 0.676586 0.058025 7 1 0 0.074349 1.147387 0.997901 8 1 0 0.006896 1.340316 -0.725175 9 6 0 -0.361128 -0.676586 -0.058024 10 1 0 -0.006896 -1.340316 0.725175 11 1 0 -0.074349 -1.147387 -0.997900 12 6 0 -1.868947 -0.609460 0.026964 13 1 0 -2.341426 -1.576803 0.094462 14 6 0 -2.630010 0.464579 -0.012918 15 1 0 -2.242799 1.463743 -0.091275 16 1 0 -3.701643 0.397892 0.021593 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4349755 1.6569500 1.4742966 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6848235177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688308607 A.U. after 12 cycles Convg = 0.2505D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223132 0.002649008 0.000688517 2 1 -0.000013336 -0.001370653 -0.001908767 3 1 -0.000903882 -0.001571055 -0.001178652 4 6 0.002674124 -0.002684122 0.002521103 5 1 -0.000152037 0.001465512 0.000384018 6 6 0.000856248 0.000602555 -0.005383010 7 1 -0.001097834 0.000502807 0.002311217 8 1 -0.001142742 0.000881000 0.000104650 9 6 -0.000856192 -0.000602561 0.005383023 10 1 0.001142738 -0.000881006 -0.000104643 11 1 0.001097827 -0.000502800 -0.002311221 12 6 -0.002674193 0.002684134 -0.002521124 13 1 0.000152059 -0.001465515 -0.000384012 14 6 -0.000223224 -0.002648988 -0.000688546 15 1 0.000013366 0.001370642 0.001908780 16 1 0.000903946 0.001571041 0.001178668 ------------------------------------------------------------------- Cartesian Forces: Max 0.005383023 RMS 0.001822700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002728251 RMS 0.001148957 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Eigenvalues --- 0.00138 0.00237 0.00237 0.01268 0.01389 Eigenvalues --- 0.02681 0.02682 0.02695 0.02766 0.03635 Eigenvalues --- 0.03712 0.05212 0.05540 0.09663 0.09812 Eigenvalues --- 0.13050 0.13067 0.15994 0.16000 0.16000 Eigenvalues --- 0.16009 0.16104 0.16515 0.21961 0.22002 Eigenvalues --- 0.22185 0.26059 0.28519 0.28527 0.36213 Eigenvalues --- 0.36964 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37522 0.41342 Eigenvalues --- 0.53930 0.591221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08116521D-03. Quartic linear search produced a step of 0.23386. Iteration 1 RMS(Cart)= 0.07503888 RMS(Int)= 0.00266175 Iteration 2 RMS(Cart)= 0.00480170 RMS(Int)= 0.00011293 Iteration 3 RMS(Cart)= 0.00001227 RMS(Int)= 0.00011283 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03038 -0.00101 0.00063 -0.00309 -0.00246 2.02792 R2 2.03006 -0.00050 0.00020 -0.00106 -0.00085 2.02920 R3 2.48868 -0.00187 0.00170 -0.00417 -0.00247 2.48621 R4 2.03840 -0.00124 0.00066 -0.00276 -0.00210 2.03630 R5 2.85671 0.00006 -0.00216 0.00103 -0.00112 2.85558 R6 2.05907 -0.00146 0.00072 -0.00265 -0.00193 2.05715 R7 2.05226 0.00030 0.00047 0.00113 0.00160 2.05386 R8 2.90686 -0.00126 -0.00125 -0.00296 -0.00421 2.90265 R9 2.05226 0.00030 0.00047 0.00113 0.00160 2.05386 R10 2.05907 -0.00146 0.00072 -0.00265 -0.00193 2.05715 R11 2.85671 0.00006 -0.00216 0.00103 -0.00113 2.85558 R12 2.03840 -0.00124 0.00066 -0.00276 -0.00210 2.03630 R13 2.48868 -0.00187 0.00170 -0.00417 -0.00247 2.48621 R14 2.03038 -0.00101 0.00063 -0.00309 -0.00246 2.02792 R15 2.03006 -0.00050 0.00020 -0.00106 -0.00085 2.02920 A1 2.00378 0.00273 -0.00353 0.01242 0.00879 2.01257 A2 2.15599 -0.00155 0.00148 -0.00586 -0.00447 2.15152 A3 2.12337 -0.00117 0.00203 -0.00631 -0.00437 2.11900 A4 2.07161 0.00048 0.00037 -0.00241 -0.00240 2.06920 A5 2.22802 -0.00261 0.00107 -0.00285 -0.00213 2.22589 A6 1.98296 0.00216 -0.00153 0.00696 0.00507 1.98803 A7 1.90731 -0.00105 0.00094 -0.01534 -0.01441 1.89290 A8 1.88802 0.00058 0.00088 -0.00143 -0.00056 1.88746 A9 2.00978 -0.00126 0.00252 0.00167 0.00419 2.01397 A10 1.84642 0.00059 -0.00358 0.01065 0.00705 1.85347 A11 1.89821 0.00121 -0.00025 0.00511 0.00485 1.90305 A12 1.90718 0.00007 -0.00099 0.00017 -0.00084 1.90634 A13 1.90718 0.00007 -0.00099 0.00017 -0.00084 1.90634 A14 1.89821 0.00121 -0.00025 0.00511 0.00485 1.90305 A15 2.00978 -0.00126 0.00252 0.00167 0.00419 2.01397 A16 1.84642 0.00059 -0.00358 0.01065 0.00705 1.85347 A17 1.88802 0.00058 0.00088 -0.00143 -0.00056 1.88746 A18 1.90731 -0.00105 0.00094 -0.01534 -0.01441 1.89290 A19 1.98296 0.00216 -0.00153 0.00696 0.00507 1.98803 A20 2.22802 -0.00261 0.00107 -0.00285 -0.00213 2.22589 A21 2.07161 0.00048 0.00037 -0.00241 -0.00240 2.06920 A22 2.15599 -0.00155 0.00148 -0.00586 -0.00447 2.15152 A23 2.12337 -0.00117 0.00203 -0.00631 -0.00437 2.11900 A24 2.00378 0.00273 -0.00353 0.01242 0.00879 2.01257 D1 3.12890 0.00065 -0.00296 0.03267 0.02966 -3.12462 D2 0.02706 -0.00025 0.00054 -0.02360 -0.02300 0.00406 D3 -0.00166 -0.00027 -0.00040 0.00398 0.00352 0.00186 D4 -3.10350 -0.00118 0.00310 -0.05229 -0.04914 3.13055 D5 1.95000 0.00059 0.04038 0.12535 0.16577 2.11577 D6 -2.33080 0.00105 0.03711 0.12915 0.16630 -2.16450 D7 -0.19199 0.00072 0.03820 0.12943 0.16767 -0.02432 D8 -1.15353 -0.00025 0.04370 0.07165 0.11531 -1.03822 D9 0.84885 0.00021 0.04043 0.07545 0.11584 0.96469 D10 2.98766 -0.00012 0.04152 0.07573 0.11721 3.10487 D11 1.01308 0.00008 -0.00215 0.00056 -0.00158 1.01150 D12 -0.99474 -0.00133 0.00280 -0.01497 -0.01217 -1.00691 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.13378 0.00140 -0.00495 0.01553 0.01059 -1.12319 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.99474 0.00133 -0.00280 0.01497 0.01217 1.00691 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.13378 -0.00140 0.00495 -0.01553 -0.01059 1.12318 D19 -1.01308 -0.00008 0.00215 -0.00056 0.00158 -1.01150 D20 -2.98766 0.00012 -0.04152 -0.07573 -0.11721 -3.10487 D21 0.19200 -0.00072 -0.03820 -0.12944 -0.16767 0.02432 D22 -0.84885 -0.00021 -0.04043 -0.07545 -0.11584 -0.96469 D23 2.33080 -0.00105 -0.03711 -0.12915 -0.16630 2.16450 D24 1.15353 0.00025 -0.04370 -0.07165 -0.11531 1.03822 D25 -1.95000 -0.00059 -0.04038 -0.12535 -0.16577 -2.11577 D26 -0.02706 0.00025 -0.00054 0.02360 0.02300 -0.00406 D27 3.10350 0.00118 -0.00310 0.05230 0.04914 -3.13055 D28 -3.12890 -0.00065 0.00296 -0.03267 -0.02966 3.12462 D29 0.00166 0.00027 0.00040 -0.00398 -0.00352 -0.00186 Item Value Threshold Converged? Maximum Force 0.002728 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.201397 0.001800 NO RMS Displacement 0.074899 0.001200 NO Predicted change in Energy=-7.135824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.177616 -0.957349 2.249217 2 1 0 -1.993672 0.080998 2.050198 3 1 0 -2.485003 -1.185061 3.252572 4 6 0 -2.057229 -1.899207 1.338537 5 1 0 -2.276349 -2.916656 1.617688 6 6 0 -1.650693 -1.734985 -0.107564 7 1 0 -0.760213 -2.335336 -0.285507 8 1 0 -2.433187 -2.161562 -0.729650 9 6 0 -1.379203 -0.291045 -0.555534 10 1 0 -0.596708 0.135532 0.066552 11 1 0 -2.269682 0.309306 -0.377590 12 6 0 -0.972667 -0.126824 -2.001635 13 1 0 -0.753545 0.890625 -2.280785 14 6 0 -0.852279 -1.068682 -2.912315 15 1 0 -1.036224 -2.107029 -2.713295 16 1 0 -0.544891 -0.840969 -3.915670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073130 0.000000 3 H 1.073807 1.813841 0.000000 4 C 1.315647 2.105163 2.087229 0.000000 5 H 2.060937 3.041858 2.390565 1.077563 0.000000 6 C 2.537082 2.841015 3.505568 1.511108 2.182724 7 H 3.214453 3.579890 4.100737 2.123671 2.501750 8 H 3.223212 3.598583 4.100528 2.118389 2.470781 9 C 2.991329 2.702929 4.064939 2.575540 3.524428 10 H 2.908210 2.426794 3.931965 2.809133 3.813537 11 H 2.917706 2.454070 3.931613 2.804952 3.793153 12 C 4.495711 4.183657 5.568997 3.933747 4.752078 13 H 5.095479 4.577207 6.158285 4.752078 5.657951 14 C 5.330133 5.220256 6.378492 4.495711 5.095479 15 H 5.220256 5.328699 6.208105 4.183657 4.577207 16 H 6.378492 6.208105 7.434119 5.568997 6.158285 6 7 8 9 10 6 C 0.000000 7 H 1.088595 0.000000 8 H 1.086856 1.739627 0.000000 9 C 1.536016 2.152949 2.154074 0.000000 10 H 2.154074 2.501174 3.046840 1.086856 0.000000 11 H 2.152949 3.046491 2.501173 1.088595 1.739627 12 C 2.575540 2.804952 2.809133 1.511108 2.118389 13 H 3.524428 3.793152 3.813537 2.182724 2.470781 14 C 2.991329 2.917706 2.908210 2.537082 3.223212 15 H 2.702929 2.454070 2.426794 2.841015 3.598583 16 H 4.064939 3.931612 3.931965 3.505568 4.100528 11 12 13 14 15 11 H 0.000000 12 C 2.123671 0.000000 13 H 2.501750 1.077563 0.000000 14 C 3.214453 1.315647 2.060937 0.000000 15 H 3.579890 2.105163 3.041858 1.073130 0.000000 16 H 4.100737 2.087229 2.390565 1.073807 1.813841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.623575 -0.468425 -0.003918 2 1 0 -2.225440 -1.464940 -0.011267 3 1 0 -3.695200 -0.402301 0.013673 4 6 0 -1.869907 0.609951 0.000339 5 1 0 -2.350447 1.574146 0.023806 6 6 0 -0.360366 0.678155 -0.008818 7 1 0 -0.045938 1.235913 -0.889206 8 1 0 -0.042796 1.263382 0.850202 9 6 0 0.360366 -0.678155 0.008818 10 1 0 0.042796 -1.263382 -0.850202 11 1 0 0.045938 -1.235913 0.889206 12 6 0 1.869907 -0.609951 -0.000339 13 1 0 2.350447 -1.574146 -0.023807 14 6 0 2.623575 0.468425 0.003918 15 1 0 2.225440 1.464940 0.011267 16 1 0 3.695200 0.402301 -0.013674 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4296152 1.6627243 1.4774842 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9029639979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688920686 A.U. after 12 cycles Convg = 0.5916D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001015974 0.002568242 0.001016883 2 1 0.000827492 -0.000479116 -0.000985519 3 1 0.000359681 -0.000988656 -0.000337142 4 6 -0.001220208 -0.001052871 0.000763899 5 1 0.000823020 0.000306499 0.000015447 6 6 0.002076630 -0.001174702 -0.004063903 7 1 -0.000580296 0.000568142 0.000694759 8 1 -0.000394629 0.000424277 -0.000027194 9 6 -0.002076679 0.001174707 0.004063891 10 1 0.000394633 -0.000424277 0.000027178 11 1 0.000580291 -0.000568141 -0.000694736 12 6 0.001220292 0.001052861 -0.000763880 13 1 -0.000823058 -0.000306495 -0.000015459 14 6 0.001016055 -0.002568255 -0.001016864 15 1 -0.000827533 0.000479122 0.000985508 16 1 -0.000359719 0.000988662 0.000337132 ------------------------------------------------------------------- Cartesian Forces: Max 0.004063903 RMS 0.001281394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002692927 RMS 0.000829902 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 8.58D-01 RLast= 5.07D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00184 0.00237 0.00237 0.01262 0.01614 Eigenvalues --- 0.02669 0.02681 0.02682 0.03196 0.03628 Eigenvalues --- 0.03797 0.04956 0.05201 0.09702 0.09766 Eigenvalues --- 0.12926 0.13082 0.13898 0.15999 0.16000 Eigenvalues --- 0.16000 0.16042 0.16170 0.21870 0.21982 Eigenvalues --- 0.22000 0.25959 0.28406 0.28519 0.35201 Eigenvalues --- 0.36824 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37306 0.40854 Eigenvalues --- 0.53930 0.589071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.37585658D-04. Quartic linear search produced a step of 0.04076. Iteration 1 RMS(Cart)= 0.01993239 RMS(Int)= 0.00022227 Iteration 2 RMS(Cart)= 0.00023119 RMS(Int)= 0.00003533 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02792 -0.00014 -0.00010 -0.00179 -0.00189 2.02603 R2 2.02920 -0.00021 -0.00003 -0.00089 -0.00092 2.02828 R3 2.48621 0.00056 -0.00010 0.00025 0.00015 2.48636 R4 2.03630 -0.00045 -0.00009 -0.00213 -0.00222 2.03408 R5 2.85558 0.00048 -0.00005 0.00427 0.00422 2.85980 R6 2.05715 -0.00090 -0.00008 -0.00328 -0.00336 2.05379 R7 2.05386 0.00013 0.00007 0.00014 0.00020 2.05406 R8 2.90265 -0.00117 -0.00017 -0.00349 -0.00366 2.89899 R9 2.05386 0.00013 0.00007 0.00014 0.00020 2.05406 R10 2.05715 -0.00090 -0.00008 -0.00328 -0.00336 2.05379 R11 2.85558 0.00048 -0.00005 0.00427 0.00422 2.85980 R12 2.03630 -0.00045 -0.00009 -0.00213 -0.00222 2.03408 R13 2.48621 0.00056 -0.00010 0.00025 0.00015 2.48636 R14 2.02792 -0.00014 -0.00010 -0.00179 -0.00189 2.02603 R15 2.02920 -0.00021 -0.00003 -0.00089 -0.00092 2.02828 A1 2.01257 0.00152 0.00036 0.01280 0.01307 2.02564 A2 2.15152 -0.00097 -0.00018 -0.00677 -0.00704 2.14448 A3 2.11900 -0.00054 -0.00018 -0.00571 -0.00598 2.11303 A4 2.06920 0.00102 -0.00010 0.00198 0.00181 2.07101 A5 2.22589 -0.00191 -0.00009 -0.00681 -0.00697 2.21892 A6 1.98803 0.00089 0.00021 0.00506 0.00520 1.99323 A7 1.89290 0.00054 -0.00059 -0.00387 -0.00445 1.88845 A8 1.88746 0.00096 -0.00002 0.00038 0.00034 1.88781 A9 2.01397 -0.00269 0.00017 -0.00973 -0.00958 2.00439 A10 1.85347 -0.00004 0.00029 0.00931 0.00958 1.86305 A11 1.90305 0.00090 0.00020 0.00520 0.00536 1.90841 A12 1.90634 0.00052 -0.00003 0.00026 0.00020 1.90654 A13 1.90634 0.00052 -0.00003 0.00026 0.00020 1.90654 A14 1.90305 0.00090 0.00020 0.00520 0.00536 1.90841 A15 2.01397 -0.00269 0.00017 -0.00973 -0.00958 2.00439 A16 1.85347 -0.00004 0.00029 0.00931 0.00958 1.86305 A17 1.88746 0.00096 -0.00002 0.00038 0.00034 1.88781 A18 1.89290 0.00054 -0.00059 -0.00387 -0.00445 1.88845 A19 1.98803 0.00089 0.00021 0.00506 0.00520 1.99323 A20 2.22589 -0.00191 -0.00009 -0.00681 -0.00697 2.21892 A21 2.06920 0.00102 -0.00010 0.00198 0.00181 2.07101 A22 2.15152 -0.00097 -0.00018 -0.00677 -0.00704 2.14448 A23 2.11900 -0.00054 -0.00018 -0.00571 -0.00598 2.11303 A24 2.01257 0.00152 0.00036 0.01280 0.01307 2.02564 D1 -3.12462 -0.00070 0.00121 -0.03078 -0.02956 3.12900 D2 0.00406 -0.00031 -0.00094 -0.00764 -0.00858 -0.00452 D3 0.00186 0.00013 0.00014 -0.00454 -0.00439 -0.00253 D4 3.13055 0.00052 -0.00200 0.01860 0.01659 -3.13604 D5 2.11577 -0.00046 0.00676 0.01664 0.02341 2.13919 D6 -2.16450 0.00028 0.00678 0.02577 0.03253 -2.13197 D7 -0.02432 -0.00017 0.00683 0.01965 0.02647 0.00215 D8 -1.03822 -0.00008 0.00470 0.03886 0.04358 -0.99464 D9 0.96469 0.00066 0.00472 0.04799 0.05270 1.01739 D10 3.10487 0.00021 0.00478 0.04187 0.04664 -3.13167 D11 1.01150 0.00024 -0.00006 0.00620 0.00613 1.01763 D12 -1.00691 -0.00050 -0.00050 -0.00793 -0.00844 -1.01536 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.12319 0.00074 0.00043 0.01412 0.01457 -1.10861 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.00691 0.00050 0.00050 0.00793 0.00844 1.01536 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.12318 -0.00074 -0.00043 -0.01412 -0.01457 1.10861 D19 -1.01150 -0.00024 0.00006 -0.00620 -0.00613 -1.01763 D20 -3.10487 -0.00021 -0.00478 -0.04188 -0.04665 3.13167 D21 0.02432 0.00017 -0.00683 -0.01965 -0.02647 -0.00215 D22 -0.96469 -0.00066 -0.00472 -0.04799 -0.05271 -1.01739 D23 2.16450 -0.00028 -0.00678 -0.02577 -0.03253 2.13197 D24 1.03822 0.00008 -0.00470 -0.03886 -0.04359 0.99464 D25 -2.11577 0.00046 -0.00676 -0.01664 -0.02341 -2.13918 D26 -0.00406 0.00031 0.00094 0.00764 0.00858 0.00452 D27 -3.13055 -0.00052 0.00200 -0.01860 -0.01659 3.13604 D28 3.12462 0.00070 -0.00121 0.03078 0.02957 -3.12900 D29 -0.00186 -0.00013 -0.00014 0.00454 0.00439 0.00253 Item Value Threshold Converged? Maximum Force 0.002693 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.055471 0.001800 NO RMS Displacement 0.019954 0.001200 NO Predicted change in Energy=-1.735914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.187739 -0.953430 2.234511 2 1 0 -2.006374 0.081420 2.020844 3 1 0 -2.475666 -1.183347 3.242605 4 6 0 -2.059769 -1.902047 1.331801 5 1 0 -2.247713 -2.920981 1.623456 6 6 0 -1.657329 -1.735701 -0.117537 7 1 0 -0.775232 -2.344707 -0.296952 8 1 0 -2.450902 -2.143335 -0.738474 9 6 0 -1.372566 -0.290329 -0.545561 10 1 0 -0.578993 0.117305 0.075377 11 1 0 -2.254662 0.318677 -0.366146 12 6 0 -0.970126 -0.123983 -1.994898 13 1 0 -0.782182 0.894951 -2.286554 14 6 0 -0.842156 -1.072600 -2.897609 15 1 0 -1.023522 -2.107451 -2.683941 16 1 0 -0.554229 -0.842683 -3.905702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072130 0.000000 3 H 1.073320 1.820047 0.000000 4 C 1.315727 2.100422 2.083428 0.000000 5 H 2.061126 3.038186 2.385996 1.076389 0.000000 6 C 2.534840 2.827796 3.502188 1.513343 2.187350 7 H 3.215452 3.574070 4.094959 2.121041 2.487621 8 H 3.213063 3.572251 4.095263 2.120671 2.494942 9 C 2.972038 2.669521 4.045307 2.567950 3.520063 10 H 2.897654 2.413202 3.914128 2.801621 3.796362 11 H 2.895885 2.411567 3.915099 2.802253 3.801835 12 C 4.478668 4.152371 5.551607 3.926291 4.748465 13 H 5.082532 4.551280 6.144819 4.748465 5.656615 14 C 5.306925 5.184433 6.354750 4.478668 5.082532 15 H 5.184432 5.281302 6.171437 4.152371 4.551280 16 H 6.354750 6.171437 7.409876 5.551607 6.144819 6 7 8 9 10 6 C 0.000000 7 H 1.086817 0.000000 8 H 1.086963 1.744523 0.000000 9 C 1.534077 2.153853 2.152593 0.000000 10 H 2.152593 2.497727 3.045799 1.086963 0.000000 11 H 2.153853 3.047477 2.497728 1.086817 1.744523 12 C 2.567950 2.802253 2.801621 1.513343 2.120671 13 H 3.520063 3.801835 3.796362 2.187350 2.494942 14 C 2.972038 2.895885 2.897654 2.534840 3.213063 15 H 2.669521 2.411568 2.413202 2.827796 3.572251 16 H 4.045307 3.915099 3.914128 3.502188 4.095263 11 12 13 14 15 11 H 0.000000 12 C 2.121041 0.000000 13 H 2.487621 1.076389 0.000000 14 C 3.215452 1.315727 2.061126 0.000000 15 H 3.574070 2.100422 3.038186 1.072130 0.000000 16 H 4.094959 2.083428 2.385996 1.073320 1.820047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.611274 0.471285 -0.001418 2 1 0 -2.199533 1.461194 0.002078 3 1 0 -3.682604 0.406173 0.003850 4 6 0 -1.865169 -0.612442 -0.000941 5 1 0 -2.350358 -1.573242 0.007254 6 6 0 -0.353369 -0.680791 -0.001094 7 1 0 -0.039248 -1.250837 0.869279 8 1 0 -0.039813 -1.245632 -0.875236 9 6 0 0.353369 0.680792 0.001094 10 1 0 0.039813 1.245632 0.875236 11 1 0 0.039248 1.250837 -0.869279 12 6 0 1.865169 0.612442 0.000941 13 1 0 2.350358 1.573242 -0.007254 14 6 0 2.611274 -0.471285 0.001418 15 1 0 2.199533 -1.461194 -0.002079 16 1 0 3.682604 -0.406173 -0.003851 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3780699 1.6765063 1.4875908 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2447920708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689050096 A.U. after 12 cycles Convg = 0.5815D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000556389 0.000365461 0.000716221 2 1 -0.000444379 0.000383262 -0.000002364 3 1 -0.000184481 0.000226260 0.000063947 4 6 0.000658483 -0.000388158 0.000079861 5 1 -0.000473378 -0.000336776 -0.000306180 6 6 -0.000529770 -0.000561298 -0.000204360 7 1 -0.000041988 0.000160907 -0.000246927 8 1 0.000272354 -0.000022786 -0.000194489 9 6 0.000529790 0.000561292 0.000204367 10 1 -0.000272356 0.000022789 0.000194502 11 1 0.000041996 -0.000160910 0.000246914 12 6 -0.000658547 0.000388168 -0.000079876 13 1 0.000473401 0.000336772 0.000306186 14 6 -0.000556394 -0.000365462 -0.000716222 15 1 0.000444391 -0.000383260 0.000002365 16 1 0.000184488 -0.000226260 -0.000063944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716222 RMS 0.000368012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001243640 RMS 0.000307139 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 7.45D-01 RLast= 1.51D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01669 Eigenvalues --- 0.02681 0.02682 0.02716 0.03563 0.03702 Eigenvalues --- 0.04227 0.05065 0.05213 0.09609 0.09781 Eigenvalues --- 0.12814 0.13015 0.13870 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.16132 0.21859 0.21991 Eigenvalues --- 0.22000 0.24230 0.28304 0.28519 0.34858 Eigenvalues --- 0.36819 0.37191 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37405 0.39324 Eigenvalues --- 0.53930 0.595401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.04392225D-05. Quartic linear search produced a step of -0.19302. Iteration 1 RMS(Cart)= 0.00445577 RMS(Int)= 0.00001966 Iteration 2 RMS(Cart)= 0.00002237 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02603 0.00030 0.00036 0.00016 0.00053 2.02656 R2 2.02828 0.00006 0.00018 -0.00009 0.00009 2.02837 R3 2.48636 0.00124 -0.00003 0.00223 0.00220 2.48856 R4 2.03408 0.00032 0.00043 0.00016 0.00058 2.03466 R5 2.85980 0.00047 -0.00082 0.00293 0.00212 2.86192 R6 2.05379 -0.00008 0.00065 -0.00107 -0.00042 2.05337 R7 2.05406 -0.00008 -0.00004 -0.00028 -0.00032 2.05374 R8 2.89899 0.00017 0.00071 -0.00021 0.00050 2.89949 R9 2.05406 -0.00008 -0.00004 -0.00028 -0.00032 2.05374 R10 2.05379 -0.00008 0.00065 -0.00107 -0.00042 2.05337 R11 2.85980 0.00047 -0.00082 0.00293 0.00212 2.86192 R12 2.03408 0.00032 0.00043 0.00016 0.00058 2.03466 R13 2.48636 0.00124 -0.00003 0.00223 0.00220 2.48856 R14 2.02603 0.00030 0.00036 0.00016 0.00053 2.02656 R15 2.02828 0.00006 0.00018 -0.00009 0.00009 2.02837 A1 2.02564 -0.00028 -0.00252 0.00185 -0.00068 2.02496 A2 2.14448 0.00010 0.00136 -0.00116 0.00019 2.14467 A3 2.11303 0.00018 0.00115 -0.00063 0.00052 2.11355 A4 2.07101 0.00032 -0.00035 0.00201 0.00166 2.07267 A5 2.21892 -0.00005 0.00135 -0.00176 -0.00041 2.21851 A6 1.99323 -0.00027 -0.00100 -0.00022 -0.00123 1.99201 A7 1.88845 0.00028 0.00086 0.00106 0.00192 1.89037 A8 1.88781 0.00028 -0.00007 0.00224 0.00218 1.88999 A9 2.00439 -0.00035 0.00185 -0.00348 -0.00163 2.00277 A10 1.86305 -0.00012 -0.00185 0.00091 -0.00094 1.86210 A11 1.90841 -0.00010 -0.00103 -0.00037 -0.00140 1.90701 A12 1.90654 0.00003 -0.00004 -0.00004 -0.00007 1.90647 A13 1.90654 0.00003 -0.00004 -0.00004 -0.00007 1.90647 A14 1.90841 -0.00010 -0.00103 -0.00037 -0.00140 1.90701 A15 2.00439 -0.00035 0.00185 -0.00348 -0.00163 2.00277 A16 1.86305 -0.00012 -0.00185 0.00091 -0.00094 1.86210 A17 1.88781 0.00028 -0.00007 0.00225 0.00218 1.88999 A18 1.88845 0.00028 0.00086 0.00106 0.00191 1.89037 A19 1.99323 -0.00027 -0.00100 -0.00022 -0.00123 1.99201 A20 2.21892 -0.00005 0.00135 -0.00175 -0.00041 2.21851 A21 2.07101 0.00032 -0.00035 0.00201 0.00166 2.07267 A22 2.14448 0.00010 0.00136 -0.00116 0.00019 2.14467 A23 2.11303 0.00018 0.00115 -0.00063 0.00052 2.11355 A24 2.02564 -0.00028 -0.00252 0.00185 -0.00068 2.02496 D1 3.12900 0.00053 0.00571 0.00837 0.01408 -3.14011 D2 -0.00452 0.00028 0.00166 0.00325 0.00490 0.00038 D3 -0.00253 -0.00004 0.00085 0.00122 0.00207 -0.00046 D4 -3.13604 -0.00029 -0.00320 -0.00390 -0.00710 3.14004 D5 2.13919 0.00000 -0.00452 -0.00178 -0.00631 2.13288 D6 -2.13197 0.00015 -0.00628 0.00100 -0.00528 -2.13725 D7 0.00215 0.00016 -0.00511 0.00028 -0.00483 -0.00268 D8 -0.99464 -0.00024 -0.00841 -0.00671 -0.01513 -1.00977 D9 1.01739 -0.00009 -0.01017 -0.00394 -0.01410 1.00329 D10 -3.13167 -0.00008 -0.00900 -0.00465 -0.01365 3.13786 D11 1.01763 -0.00015 -0.00118 -0.00048 -0.00166 1.01597 D12 -1.01536 0.00004 0.00163 -0.00134 0.00030 -1.01506 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.10861 -0.00019 -0.00281 0.00086 -0.00196 -1.11057 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01536 -0.00004 -0.00163 0.00134 -0.00030 1.01506 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10861 0.00019 0.00281 -0.00086 0.00196 1.11057 D19 -1.01763 0.00015 0.00118 0.00048 0.00166 -1.01597 D20 3.13167 0.00008 0.00900 0.00465 0.01365 -3.13786 D21 -0.00215 -0.00016 0.00511 -0.00028 0.00483 0.00268 D22 -1.01739 0.00009 0.01017 0.00394 0.01410 -1.00329 D23 2.13197 -0.00015 0.00628 -0.00100 0.00528 2.13725 D24 0.99464 0.00024 0.00841 0.00671 0.01513 1.00977 D25 -2.13918 0.00000 0.00452 0.00178 0.00630 -2.13288 D26 0.00452 -0.00028 -0.00166 -0.00325 -0.00490 -0.00038 D27 3.13604 0.00029 0.00320 0.00390 0.00710 -3.14004 D28 -3.12900 -0.00053 -0.00571 -0.00837 -0.01408 3.14011 D29 0.00253 0.00004 -0.00085 -0.00122 -0.00207 0.00046 Item Value Threshold Converged? Maximum Force 0.001244 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.014542 0.001800 NO RMS Displacement 0.004458 0.001200 NO Predicted change in Energy=-2.324493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.182983 -0.953055 2.236152 2 1 0 -2.003789 0.082250 2.021453 3 1 0 -2.477044 -1.181150 3.242938 4 6 0 -2.057464 -1.902725 1.332510 5 1 0 -2.255409 -2.921144 1.620466 6 6 0 -1.655204 -1.736409 -0.118051 7 1 0 -0.770800 -2.341337 -0.298556 8 1 0 -2.446166 -2.146408 -0.740462 9 6 0 -1.374692 -0.289621 -0.545047 10 1 0 -0.583730 0.120378 0.077364 11 1 0 -2.259096 0.315306 -0.364542 12 6 0 -0.972431 -0.123306 -1.995607 13 1 0 -0.774486 0.895114 -2.283564 14 6 0 -0.846912 -1.072975 -2.899250 15 1 0 -1.026106 -2.108280 -2.684550 16 1 0 -0.552851 -0.844881 -3.906035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072410 0.000000 3 H 1.073367 1.819938 0.000000 4 C 1.316889 2.101820 2.084815 0.000000 5 H 2.063417 3.040473 2.389376 1.076698 0.000000 6 C 2.536625 2.829577 3.504280 1.514463 2.187758 7 H 3.216572 3.574419 4.098717 2.123267 2.494572 8 H 3.217699 3.576421 4.098799 2.123130 2.492104 9 C 2.971287 2.668515 4.044605 2.567781 3.519946 10 H 2.893136 2.407800 3.911454 2.800041 3.798227 11 H 2.894502 2.410906 3.911623 2.800054 3.796693 12 C 4.479030 4.152436 5.552049 3.926829 4.748675 13 H 5.082069 4.550286 6.144249 4.748675 5.656713 14 C 5.307714 5.185193 6.355746 4.479030 5.082069 15 H 5.185193 5.282116 6.172512 4.152436 4.550286 16 H 6.355746 6.172512 7.411034 5.552049 6.144249 6 7 8 9 10 6 C 0.000000 7 H 1.086596 0.000000 8 H 1.086792 1.743597 0.000000 9 C 1.534343 2.152900 2.152650 0.000000 10 H 2.152650 2.497269 3.045625 1.086792 0.000000 11 H 2.152900 3.045838 2.497269 1.086596 1.743597 12 C 2.567781 2.800054 2.800041 1.514463 2.123130 13 H 3.519946 3.796693 3.798228 2.187758 2.492104 14 C 2.971287 2.894502 2.893137 2.536625 3.217699 15 H 2.668515 2.410905 2.407800 2.829577 3.576421 16 H 4.044605 3.911622 3.911454 3.504280 4.098799 11 12 13 14 15 11 H 0.000000 12 C 2.123267 0.000000 13 H 2.494572 1.076698 0.000000 14 C 3.216572 1.316889 2.063417 0.000000 15 H 3.574419 2.101820 3.040473 1.072410 0.000000 16 H 4.098717 2.084815 2.389376 1.073367 1.819938 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.611690 -0.471203 -0.000443 2 1 0 -2.199888 -1.461396 -0.001325 3 1 0 -3.683120 -0.406792 0.001813 4 6 0 -1.865076 0.613586 0.000046 5 1 0 -2.348968 1.575418 0.002333 6 6 0 -0.352140 0.681578 -0.000973 7 1 0 -0.036426 1.246953 -0.873535 8 1 0 -0.035689 1.249271 0.870060 9 6 0 0.352140 -0.681578 0.000973 10 1 0 0.035689 -1.249271 -0.870060 11 1 0 0.036426 -1.246953 0.873535 12 6 0 1.865076 -0.613586 -0.000046 13 1 0 2.348968 -1.575418 -0.002333 14 6 0 2.611690 0.471203 0.000443 15 1 0 2.199888 1.461396 0.001325 16 1 0 3.683120 0.406792 -0.001814 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3605319 1.6764147 1.4871885 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1776596810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689069147 A.U. after 13 cycles Convg = 0.2080D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072748 -0.000496200 -0.000508094 2 1 0.000042065 0.000071545 0.000094177 3 1 0.000065436 0.000085808 0.000053306 4 6 -0.000072343 0.000330815 0.000143444 5 1 0.000045590 -0.000068346 0.000018051 6 6 -0.000282294 -0.000059958 0.000323681 7 1 0.000077049 -0.000038311 -0.000006855 8 1 0.000023723 -0.000019407 0.000057072 9 6 0.000282290 0.000059958 -0.000323684 10 1 -0.000023722 0.000019407 -0.000057075 11 1 -0.000077049 0.000038311 0.000006857 12 6 0.000072359 -0.000330818 -0.000143438 13 1 -0.000045597 0.000068347 -0.000018053 14 6 0.000072738 0.000496201 0.000508093 15 1 -0.000042066 -0.000071545 -0.000094177 16 1 -0.000065433 -0.000085808 -0.000053305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508094 RMS 0.000191696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000495121 RMS 0.000110768 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 8.20D-01 RLast= 4.51D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00199 0.00237 0.00237 0.01262 0.01673 Eigenvalues --- 0.02681 0.02681 0.02683 0.03697 0.03709 Eigenvalues --- 0.04443 0.05050 0.05218 0.09591 0.09754 Eigenvalues --- 0.12939 0.13006 0.14263 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16069 0.21699 0.21987 Eigenvalues --- 0.22000 0.24800 0.28519 0.28875 0.35037 Eigenvalues --- 0.36850 0.37171 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37286 0.39302 Eigenvalues --- 0.53930 0.639951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.97414999D-06. Quartic linear search produced a step of -0.14991. Iteration 1 RMS(Cart)= 0.00203840 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02656 0.00006 -0.00008 0.00030 0.00022 2.02678 R2 2.02837 0.00001 -0.00001 0.00008 0.00006 2.02843 R3 2.48856 -0.00050 -0.00033 -0.00041 -0.00074 2.48782 R4 2.03466 0.00006 -0.00009 0.00032 0.00023 2.03490 R5 2.86192 -0.00018 -0.00032 -0.00040 -0.00072 2.86120 R6 2.05337 0.00009 0.00006 0.00022 0.00028 2.05365 R7 2.05374 -0.00004 0.00005 -0.00007 -0.00002 2.05372 R8 2.89949 0.00026 -0.00008 0.00080 0.00072 2.90021 R9 2.05374 -0.00004 0.00005 -0.00007 -0.00002 2.05372 R10 2.05337 0.00009 0.00006 0.00022 0.00028 2.05365 R11 2.86192 -0.00018 -0.00032 -0.00040 -0.00072 2.86120 R12 2.03466 0.00006 -0.00009 0.00032 0.00023 2.03490 R13 2.48856 -0.00050 -0.00033 -0.00041 -0.00074 2.48782 R14 2.02656 0.00006 -0.00008 0.00030 0.00022 2.02678 R15 2.02837 0.00001 -0.00001 0.00008 0.00006 2.02843 A1 2.02496 -0.00013 0.00010 -0.00117 -0.00107 2.02390 A2 2.14467 0.00006 -0.00003 0.00052 0.00050 2.14517 A3 2.11355 0.00007 -0.00008 0.00065 0.00057 2.11412 A4 2.07267 0.00003 -0.00025 0.00047 0.00022 2.07289 A5 2.21851 -0.00003 0.00006 -0.00002 0.00004 2.21855 A6 1.99201 0.00000 0.00018 -0.00045 -0.00026 1.99175 A7 1.89037 -0.00005 -0.00029 0.00002 -0.00027 1.89010 A8 1.88999 -0.00008 -0.00033 0.00031 -0.00002 1.88997 A9 2.00277 0.00016 0.00024 0.00050 0.00074 2.00351 A10 1.86210 0.00002 0.00014 -0.00047 -0.00033 1.86177 A11 1.90701 -0.00007 0.00021 -0.00074 -0.00053 1.90648 A12 1.90647 0.00001 0.00001 0.00033 0.00034 1.90681 A13 1.90647 0.00001 0.00001 0.00033 0.00034 1.90681 A14 1.90701 -0.00007 0.00021 -0.00074 -0.00053 1.90648 A15 2.00277 0.00016 0.00024 0.00050 0.00074 2.00351 A16 1.86210 0.00002 0.00014 -0.00047 -0.00033 1.86177 A17 1.88999 -0.00008 -0.00033 0.00031 -0.00002 1.88997 A18 1.89037 -0.00005 -0.00029 0.00002 -0.00027 1.89010 A19 1.99201 0.00000 0.00018 -0.00045 -0.00026 1.99175 A20 2.21851 -0.00003 0.00006 -0.00002 0.00004 2.21855 A21 2.07267 0.00003 -0.00025 0.00047 0.00022 2.07289 A22 2.14467 0.00006 -0.00003 0.00052 0.00050 2.14517 A23 2.11355 0.00007 -0.00008 0.00065 0.00057 2.11412 A24 2.02496 -0.00013 0.00010 -0.00117 -0.00107 2.02390 D1 -3.14011 -0.00007 -0.00211 0.00094 -0.00117 -3.14128 D2 0.00038 -0.00003 -0.00074 0.00048 -0.00025 0.00013 D3 -0.00046 0.00004 -0.00031 0.00120 0.00089 0.00043 D4 3.14004 0.00008 0.00106 0.00074 0.00181 -3.14134 D5 2.13288 0.00000 0.00095 0.00258 0.00353 2.13641 D6 -2.13725 -0.00004 0.00079 0.00219 0.00298 -2.13427 D7 -0.00268 0.00002 0.00072 0.00319 0.00392 0.00124 D8 -1.00977 0.00004 0.00227 0.00214 0.00441 -1.00536 D9 1.00329 -0.00001 0.00211 0.00175 0.00387 1.00715 D10 3.13786 0.00005 0.00205 0.00275 0.00480 -3.14053 D11 1.01597 -0.00001 0.00025 -0.00100 -0.00075 1.01522 D12 -1.01506 0.00000 -0.00004 -0.00020 -0.00024 -1.01530 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.11057 -0.00001 0.00029 -0.00080 -0.00050 -1.11107 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.01506 0.00000 0.00004 0.00020 0.00024 1.01530 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.11057 0.00001 -0.00029 0.00080 0.00051 1.11107 D19 -1.01597 0.00001 -0.00025 0.00100 0.00075 -1.01522 D20 -3.13786 -0.00005 -0.00205 -0.00275 -0.00480 3.14053 D21 0.00268 -0.00002 -0.00072 -0.00319 -0.00392 -0.00124 D22 -1.00329 0.00001 -0.00211 -0.00175 -0.00387 -1.00715 D23 2.13725 0.00004 -0.00079 -0.00219 -0.00298 2.13427 D24 1.00977 -0.00004 -0.00227 -0.00214 -0.00441 1.00536 D25 -2.13288 0.00000 -0.00095 -0.00258 -0.00353 -2.13641 D26 -0.00038 0.00003 0.00074 -0.00048 0.00025 -0.00013 D27 -3.14004 -0.00008 -0.00106 -0.00074 -0.00181 3.14134 D28 3.14011 0.00007 0.00211 -0.00094 0.00117 3.14128 D29 0.00046 -0.00004 0.00031 -0.00120 -0.00089 -0.00043 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.006117 0.001800 NO RMS Displacement 0.002039 0.001200 NO Predicted change in Energy=-1.593632D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184383 -0.953282 2.235776 2 1 0 -2.007025 0.082483 2.021187 3 1 0 -2.475894 -1.181172 3.243384 4 6 0 -2.057685 -1.902737 1.332641 5 1 0 -2.252805 -2.921699 1.621061 6 6 0 -1.656585 -1.736276 -0.117827 7 1 0 -0.773202 -2.342693 -0.299233 8 1 0 -2.448528 -2.145147 -0.739713 9 6 0 -1.373310 -0.289754 -0.545270 10 1 0 -0.581367 0.119116 0.076615 11 1 0 -2.256693 0.316663 -0.363865 12 6 0 -0.972210 -0.123293 -1.995738 13 1 0 -0.777090 0.895669 -2.284158 14 6 0 -0.845512 -1.072748 -2.898873 15 1 0 -1.022870 -2.108513 -2.684284 16 1 0 -0.554001 -0.844858 -3.906482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072526 0.000000 3 H 1.073400 1.819458 0.000000 4 C 1.316499 2.101847 2.084825 0.000000 5 H 2.063304 3.040661 2.389799 1.076820 0.000000 6 C 2.535961 2.829501 3.503876 1.514083 2.187336 7 H 3.216857 3.576052 4.098588 2.122845 2.492388 8 H 3.216185 3.574888 4.098177 2.122774 2.492909 9 C 2.971923 2.669617 4.045271 2.568391 3.520460 10 H 2.895112 2.411473 3.912596 2.800894 3.798102 11 H 2.894152 2.409491 3.912007 2.800620 3.798280 12 C 4.479281 4.153176 5.552348 3.927185 4.748919 13 H 5.082214 4.550825 6.144341 4.748919 5.656922 14 C 5.307680 5.185621 6.355881 4.479281 5.082214 15 H 5.185621 5.283037 6.173208 4.153176 4.550825 16 H 6.355881 6.173208 7.411299 5.552348 6.144341 6 7 8 9 10 6 C 0.000000 7 H 1.086746 0.000000 8 H 1.086780 1.743493 0.000000 9 C 1.534724 2.152957 2.153226 0.000000 10 H 2.153226 2.497713 3.046239 1.086780 0.000000 11 H 2.152957 3.045833 2.497713 1.086746 1.743493 12 C 2.568391 2.800620 2.800893 1.514083 2.122774 13 H 3.520460 3.798281 3.798101 2.187336 2.492909 14 C 2.971923 2.894153 2.895112 2.535961 3.216185 15 H 2.669617 2.409491 2.411473 2.829501 3.574888 16 H 4.045271 3.912008 3.912596 3.503876 4.098177 11 12 13 14 15 11 H 0.000000 12 C 2.122845 0.000000 13 H 2.492388 1.076820 0.000000 14 C 3.216856 1.316499 2.063304 0.000000 15 H 3.576052 2.101847 3.040661 1.072526 0.000000 16 H 4.098588 2.084825 2.389799 1.073400 1.819458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 2.611679 -0.471168 -0.000110 2 1 0 2.200272 -1.461651 -0.000874 3 1 0 3.683184 -0.407423 0.000556 4 6 0 1.865345 0.613339 0.000144 5 1 0 2.349132 1.575363 0.000634 6 6 0 0.352795 0.681455 -0.000392 7 1 0 0.036557 1.248793 0.870893 8 1 0 0.037255 1.247828 -0.872599 9 6 0 -0.352795 -0.681455 0.000392 10 1 0 -0.037255 -1.247828 0.872600 11 1 0 -0.036557 -1.248793 -0.870893 12 6 0 -1.865345 -0.613339 -0.000144 13 1 0 -2.349132 -1.575363 -0.000634 14 6 0 -2.611679 0.471168 0.000110 15 1 0 -2.200272 1.461651 0.000874 16 1 0 -3.683184 0.407423 -0.000556 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3626605 1.6761950 1.4870485 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1810427219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689070592 A.U. after 13 cycles Convg = 0.1510D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016850 -0.000008451 -0.000012148 2 1 0.000010381 -0.000011140 0.000005654 3 1 -0.000017970 0.000014092 0.000002243 4 6 -0.000004818 -0.000022481 0.000000445 5 1 0.000015239 0.000024322 0.000005106 6 6 0.000021566 -0.000053581 -0.000017034 7 1 -0.000000495 -0.000008319 0.000021669 8 1 0.000014630 0.000036606 -0.000006565 9 6 -0.000021567 0.000053582 0.000017034 10 1 -0.000014630 -0.000036606 0.000006566 11 1 0.000000495 0.000008319 -0.000021670 12 6 0.000004814 0.000022481 -0.000000446 13 1 -0.000015237 -0.000024322 -0.000005105 14 6 -0.000016847 0.000008450 0.000012148 15 1 -0.000010380 0.000011140 -0.000005653 16 1 0.000017968 -0.000014092 -0.000002243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053582 RMS 0.000018746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032411 RMS 0.000015788 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 9.07D-01 RLast= 1.45D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00214 0.00237 0.00237 0.01262 0.01673 Eigenvalues --- 0.02681 0.02681 0.02795 0.03704 0.03746 Eigenvalues --- 0.04432 0.05119 0.05217 0.09599 0.09731 Eigenvalues --- 0.13011 0.13074 0.14395 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16174 0.21255 0.21988 Eigenvalues --- 0.22000 0.24843 0.28277 0.28519 0.35325 Eigenvalues --- 0.36794 0.37052 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37400 0.39188 Eigenvalues --- 0.53930 0.624491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.57222317D-07. Quartic linear search produced a step of -0.08671. Iteration 1 RMS(Cart)= 0.00080622 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02678 -0.00001 -0.00002 0.00000 -0.00002 2.02676 R2 2.02843 0.00000 -0.00001 0.00002 0.00001 2.02844 R3 2.48782 -0.00001 0.00006 -0.00010 -0.00004 2.48779 R4 2.03490 -0.00002 -0.00002 -0.00003 -0.00005 2.03484 R5 2.86120 0.00000 0.00006 -0.00007 0.00000 2.86120 R6 2.05365 0.00000 -0.00002 0.00003 0.00001 2.05366 R7 2.05372 -0.00002 0.00000 -0.00008 -0.00008 2.05364 R8 2.90021 0.00002 -0.00006 0.00019 0.00013 2.90034 R9 2.05372 -0.00002 0.00000 -0.00008 -0.00008 2.05364 R10 2.05365 0.00000 -0.00002 0.00003 0.00001 2.05366 R11 2.86120 0.00000 0.00006 -0.00007 0.00000 2.86120 R12 2.03490 -0.00002 -0.00002 -0.00003 -0.00005 2.03484 R13 2.48782 -0.00001 0.00006 -0.00010 -0.00004 2.48779 R14 2.02678 -0.00001 -0.00002 0.00000 -0.00002 2.02676 R15 2.02843 0.00000 -0.00001 0.00002 0.00001 2.02844 A1 2.02390 -0.00001 0.00009 -0.00018 -0.00009 2.02381 A2 2.14517 -0.00001 -0.00004 0.00002 -0.00003 2.14514 A3 2.11412 0.00002 -0.00005 0.00016 0.00011 2.11424 A4 2.07289 0.00000 -0.00002 0.00002 0.00000 2.07289 A5 2.21855 -0.00003 0.00000 -0.00012 -0.00012 2.21843 A6 1.99175 0.00002 0.00002 0.00010 0.00012 1.99187 A7 1.89010 -0.00001 0.00002 -0.00011 -0.00008 1.89002 A8 1.88997 0.00003 0.00000 0.00012 0.00012 1.89009 A9 2.00351 -0.00002 -0.00006 -0.00001 -0.00007 2.00343 A10 1.86177 0.00000 0.00003 0.00010 0.00013 1.86190 A11 1.90648 0.00003 0.00005 0.00012 0.00017 1.90665 A12 1.90681 -0.00003 -0.00003 -0.00021 -0.00024 1.90657 A13 1.90681 -0.00003 -0.00003 -0.00021 -0.00024 1.90657 A14 1.90648 0.00003 0.00005 0.00012 0.00017 1.90665 A15 2.00351 -0.00002 -0.00006 -0.00001 -0.00007 2.00343 A16 1.86177 0.00000 0.00003 0.00010 0.00013 1.86190 A17 1.88997 0.00003 0.00000 0.00012 0.00012 1.89009 A18 1.89010 -0.00001 0.00002 -0.00011 -0.00008 1.89002 A19 1.99175 0.00002 0.00002 0.00010 0.00012 1.99187 A20 2.21855 -0.00003 0.00000 -0.00012 -0.00012 2.21843 A21 2.07289 0.00000 -0.00002 0.00002 0.00000 2.07289 A22 2.14517 -0.00001 -0.00004 0.00002 -0.00003 2.14514 A23 2.11412 0.00002 -0.00005 0.00016 0.00011 2.11424 A24 2.02390 -0.00001 0.00009 -0.00018 -0.00009 2.02381 D1 -3.14128 -0.00001 0.00010 -0.00054 -0.00044 3.14146 D2 0.00013 -0.00001 0.00002 -0.00024 -0.00022 -0.00009 D3 0.00043 -0.00002 -0.00008 -0.00050 -0.00057 -0.00015 D4 -3.14134 -0.00001 -0.00016 -0.00020 -0.00036 3.14149 D5 2.13641 -0.00001 -0.00031 -0.00114 -0.00144 2.13496 D6 -2.13427 0.00001 -0.00026 -0.00101 -0.00127 -2.13554 D7 0.00124 -0.00002 -0.00034 -0.00121 -0.00155 -0.00031 D8 -1.00536 0.00000 -0.00038 -0.00085 -0.00123 -1.00659 D9 1.00715 0.00001 -0.00034 -0.00073 -0.00106 1.00609 D10 -3.14053 -0.00002 -0.00042 -0.00092 -0.00134 3.14132 D11 1.01522 0.00000 0.00006 0.00002 0.00008 1.01530 D12 -1.01530 -0.00001 0.00002 -0.00005 -0.00003 -1.01533 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11107 0.00001 0.00004 0.00007 0.00011 -1.11096 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01530 0.00001 -0.00002 0.00005 0.00003 1.01533 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11107 -0.00001 -0.00004 -0.00007 -0.00011 1.11096 D19 -1.01522 0.00000 -0.00006 -0.00002 -0.00008 -1.01530 D20 3.14053 0.00002 0.00042 0.00092 0.00134 -3.14132 D21 -0.00124 0.00002 0.00034 0.00121 0.00155 0.00031 D22 -1.00715 -0.00001 0.00034 0.00073 0.00106 -1.00609 D23 2.13427 -0.00001 0.00026 0.00101 0.00127 2.13554 D24 1.00536 0.00000 0.00038 0.00085 0.00123 1.00659 D25 -2.13641 0.00001 0.00031 0.00114 0.00144 -2.13496 D26 -0.00013 0.00001 -0.00002 0.00024 0.00022 0.00009 D27 3.14134 0.00001 0.00016 0.00020 0.00036 -3.14149 D28 3.14128 0.00001 -0.00010 0.00054 0.00044 -3.14146 D29 -0.00043 0.00002 0.00008 0.00050 0.00057 0.00015 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002797 0.001800 NO RMS Displacement 0.000806 0.001200 YES Predicted change in Energy=-9.179937D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183983 -0.953365 2.235704 2 1 0 -2.005545 0.082236 2.021279 3 1 0 -2.476258 -1.180957 3.243165 4 6 0 -2.057798 -1.902830 1.332535 5 1 0 -2.253606 -2.921657 1.620862 6 6 0 -1.656159 -1.736383 -0.117783 7 1 0 -0.772320 -2.342318 -0.298603 8 1 0 -2.447555 -2.145651 -0.740033 9 6 0 -1.373737 -0.289647 -0.545315 10 1 0 -0.582340 0.119620 0.076935 11 1 0 -2.257575 0.316287 -0.364495 12 6 0 -0.972097 -0.123201 -1.995632 13 1 0 -0.776289 0.895626 -2.283960 14 6 0 -0.845912 -1.072665 -2.898802 15 1 0 -1.024350 -2.108266 -2.684376 16 1 0 -0.553637 -0.845073 -3.906262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072515 0.000000 3 H 1.073405 1.819404 0.000000 4 C 1.316480 2.101805 2.084878 0.000000 5 H 2.063262 3.040598 2.389869 1.076792 0.000000 6 C 2.535867 2.829316 3.503859 1.514081 2.187397 7 H 3.216317 3.575074 4.098327 2.122785 2.492828 8 H 3.216524 3.575429 4.098453 2.122831 2.492715 9 C 2.971715 2.669247 4.045066 2.568388 3.520507 10 H 2.894278 2.409851 3.911961 2.800681 3.798185 11 H 2.894558 2.410439 3.912131 2.800768 3.798150 12 C 4.479068 4.152806 5.552148 3.927152 4.748964 13 H 5.082100 4.550577 6.144201 4.748964 5.657009 14 C 5.307337 5.185146 6.355589 4.479068 5.082100 15 H 5.185146 5.282445 6.172818 4.152806 4.550577 16 H 6.355589 6.172818 7.411045 5.552148 6.144201 6 7 8 9 10 6 C 0.000000 7 H 1.086748 0.000000 8 H 1.086740 1.743545 0.000000 9 C 1.534794 2.153143 2.153080 0.000000 10 H 2.153080 2.497651 3.045968 1.086740 0.000000 11 H 2.153143 3.046064 2.497651 1.086748 1.743545 12 C 2.568388 2.800768 2.800681 1.514081 2.122831 13 H 3.520507 3.798150 3.798185 2.187397 2.492715 14 C 2.971715 2.894558 2.894278 2.535867 3.216524 15 H 2.669247 2.410438 2.409851 2.829316 3.575429 16 H 4.045066 3.912131 3.911961 3.503859 4.098453 11 12 13 14 15 11 H 0.000000 12 C 2.122785 0.000000 13 H 2.492828 1.076792 0.000000 14 C 3.216317 1.316480 2.063262 0.000000 15 H 3.575074 2.101805 3.040598 1.072515 0.000000 16 H 4.098327 2.084878 2.389869 1.073405 1.819404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 2.611499 0.471197 -0.000026 2 1 0 2.199946 1.461607 -0.000266 3 1 0 3.683025 0.407705 0.000179 4 6 0 1.865311 -0.613388 0.000034 5 1 0 2.349210 -1.575326 0.000158 6 6 0 0.352764 -0.681510 -0.000102 7 1 0 0.036968 -1.248142 -0.872009 8 1 0 0.036752 -1.248420 0.871536 9 6 0 -0.352764 0.681510 0.000102 10 1 0 -0.036752 1.248420 -0.871536 11 1 0 -0.036968 1.248142 0.872009 12 6 0 -1.865311 0.613388 -0.000034 13 1 0 -2.349210 1.575326 -0.000158 14 6 0 -2.611499 -0.471197 0.000026 15 1 0 -2.199946 -1.461607 0.000265 16 1 0 -3.683025 -0.407705 -0.000179 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3617083 1.6763637 1.4871665 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1849782256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689070661 A.U. after 13 cycles Convg = 0.2064D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004600 0.000014845 0.000015247 2 1 -0.000005902 -0.000000977 -0.000001115 3 1 0.000006230 -0.000000094 0.000002197 4 6 -0.000002028 -0.000010076 -0.000008136 5 1 -0.000003901 0.000005289 -0.000003378 6 6 0.000002873 -0.000008124 -0.000013174 7 1 0.000001432 0.000009152 -0.000007601 8 1 -0.000003863 -0.000001838 0.000003788 9 6 -0.000002873 0.000008124 0.000013174 10 1 0.000003864 0.000001838 -0.000003790 11 1 -0.000001432 -0.000009152 0.000007602 12 6 0.000002030 0.000010076 0.000008136 13 1 0.000003899 -0.000005289 0.000003378 14 6 0.000004600 -0.000014845 -0.000015247 15 1 0.000005900 0.000000977 0.000001115 16 1 -0.000006230 0.000000094 -0.000002197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015247 RMS 0.000007086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021546 RMS 0.000006031 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 Trust test= 7.50D-01 RLast= 4.79D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00226 0.00237 0.00237 0.01262 0.01675 Eigenvalues --- 0.02681 0.02681 0.03142 0.03705 0.03740 Eigenvalues --- 0.04406 0.05027 0.05218 0.09493 0.09598 Eigenvalues --- 0.13011 0.13533 0.15162 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16187 0.21325 0.21988 Eigenvalues --- 0.22000 0.24486 0.28519 0.28610 0.34990 Eigenvalues --- 0.36827 0.36973 0.37185 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37254 0.39203 Eigenvalues --- 0.53930 0.642201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.19955. Iteration 1 RMS(Cart)= 0.00017270 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02676 0.00000 0.00000 -0.00001 -0.00001 2.02675 R2 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R3 2.48779 0.00002 0.00001 0.00002 0.00003 2.48781 R4 2.03484 -0.00001 0.00001 -0.00003 -0.00002 2.03483 R5 2.86120 0.00001 0.00000 0.00002 0.00002 2.86122 R6 2.05366 0.00000 0.00000 -0.00001 -0.00001 2.05365 R7 2.05364 0.00000 0.00002 -0.00001 0.00000 2.05364 R8 2.90034 -0.00001 -0.00003 0.00000 -0.00003 2.90031 R9 2.05364 0.00000 0.00002 -0.00001 0.00000 2.05364 R10 2.05366 0.00000 0.00000 -0.00001 -0.00001 2.05365 R11 2.86120 0.00001 0.00000 0.00002 0.00002 2.86122 R12 2.03484 -0.00001 0.00001 -0.00003 -0.00002 2.03483 R13 2.48779 0.00002 0.00001 0.00002 0.00003 2.48781 R14 2.02676 0.00000 0.00000 -0.00001 -0.00001 2.02675 R15 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 A1 2.02381 0.00000 0.00002 -0.00001 0.00001 2.02381 A2 2.14514 0.00000 0.00001 -0.00001 -0.00001 2.14513 A3 2.11424 0.00000 -0.00002 0.00002 0.00000 2.11424 A4 2.07289 0.00000 0.00000 -0.00001 -0.00001 2.07288 A5 2.21843 0.00000 0.00002 -0.00001 0.00002 2.21844 A6 1.99187 0.00000 -0.00002 0.00002 -0.00001 1.99186 A7 1.89002 0.00001 0.00002 0.00004 0.00006 1.89008 A8 1.89009 0.00000 -0.00002 0.00000 -0.00002 1.89007 A9 2.00343 -0.00001 0.00001 -0.00005 -0.00004 2.00339 A10 1.86190 0.00000 -0.00003 0.00006 0.00003 1.86193 A11 1.90665 -0.00001 -0.00003 -0.00001 -0.00005 1.90660 A12 1.90657 0.00001 0.00005 -0.00003 0.00002 1.90659 A13 1.90657 0.00001 0.00005 -0.00003 0.00002 1.90659 A14 1.90665 -0.00001 -0.00003 -0.00001 -0.00005 1.90660 A15 2.00343 -0.00001 0.00001 -0.00005 -0.00004 2.00339 A16 1.86190 0.00000 -0.00003 0.00006 0.00003 1.86193 A17 1.89009 0.00000 -0.00002 0.00000 -0.00002 1.89007 A18 1.89002 0.00001 0.00002 0.00004 0.00006 1.89008 A19 1.99187 0.00000 -0.00002 0.00002 -0.00001 1.99186 A20 2.21843 0.00000 0.00002 -0.00001 0.00002 2.21844 A21 2.07289 0.00000 0.00000 -0.00001 -0.00001 2.07288 A22 2.14514 0.00000 0.00001 -0.00001 -0.00001 2.14513 A23 2.11424 0.00000 -0.00002 0.00002 0.00000 2.11424 A24 2.02381 0.00000 0.00002 -0.00001 0.00001 2.02381 D1 3.14146 0.00001 0.00009 0.00005 0.00013 -3.14159 D2 -0.00009 0.00000 0.00004 0.00006 0.00010 0.00001 D3 -0.00015 0.00001 0.00011 0.00004 0.00015 0.00001 D4 3.14149 0.00001 0.00007 0.00005 0.00012 -3.14158 D5 2.13496 0.00000 0.00029 -0.00004 0.00025 2.13521 D6 -2.13554 0.00000 0.00025 0.00005 0.00030 -2.13524 D7 -0.00031 0.00000 0.00031 -0.00002 0.00029 -0.00003 D8 -1.00659 0.00000 0.00025 -0.00003 0.00021 -1.00638 D9 1.00609 0.00000 0.00021 0.00006 0.00027 1.00636 D10 3.14132 0.00000 0.00027 -0.00001 0.00025 3.14157 D11 1.01530 0.00000 -0.00002 0.00006 0.00004 1.01534 D12 -1.01533 0.00000 0.00001 0.00001 0.00002 -1.01531 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.11096 0.00000 -0.00002 0.00005 0.00002 -1.11094 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.01533 0.00000 -0.00001 -0.00001 -0.00002 1.01531 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.11096 0.00000 0.00002 -0.00004 -0.00002 1.11094 D19 -1.01530 0.00000 0.00002 -0.00006 -0.00004 -1.01534 D20 -3.14132 0.00000 -0.00027 0.00001 -0.00025 -3.14157 D21 0.00031 0.00000 -0.00031 0.00002 -0.00029 0.00003 D22 -1.00609 0.00000 -0.00021 -0.00006 -0.00027 -1.00636 D23 2.13554 0.00000 -0.00025 -0.00005 -0.00030 2.13524 D24 1.00659 0.00000 -0.00025 0.00003 -0.00021 1.00638 D25 -2.13496 0.00000 -0.00029 0.00004 -0.00025 -2.13521 D26 0.00009 0.00000 -0.00004 -0.00006 -0.00010 -0.00001 D27 -3.14149 -0.00001 -0.00007 -0.00005 -0.00012 3.14158 D28 -3.14146 -0.00001 -0.00009 -0.00005 -0.00013 3.14159 D29 0.00015 -0.00001 -0.00011 -0.00004 -0.00015 -0.00001 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000608 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-7.755278D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0725 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5141 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5348 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0725 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9557 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9075 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1368 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.7678 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1065 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.1258 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.2899 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.294 -DE/DX = 0.0 ! ! A9 A(4,6,9) 114.7883 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.679 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2428 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2384 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2384 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2428 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.7883 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.679 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.294 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2899 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.1258 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1065 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7678 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.9075 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1368 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9557 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0075 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0051 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0084 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -180.006 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.3244 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.3575 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -0.0179 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.6733 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.6448 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 179.9844 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.1722 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.1742 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -63.6536 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.1742 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.6536 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.1723 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -179.9844 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.0179 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.6448 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.3575 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 57.6733 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -122.3244 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.0051 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 180.006 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 180.0075 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183983 -0.953365 2.235704 2 1 0 -2.005545 0.082236 2.021279 3 1 0 -2.476258 -1.180957 3.243165 4 6 0 -2.057798 -1.902830 1.332535 5 1 0 -2.253606 -2.921657 1.620862 6 6 0 -1.656159 -1.736383 -0.117783 7 1 0 -0.772320 -2.342318 -0.298603 8 1 0 -2.447555 -2.145651 -0.740033 9 6 0 -1.373737 -0.289647 -0.545315 10 1 0 -0.582340 0.119620 0.076935 11 1 0 -2.257575 0.316287 -0.364495 12 6 0 -0.972097 -0.123201 -1.995632 13 1 0 -0.776289 0.895626 -2.283960 14 6 0 -0.845912 -1.072665 -2.898802 15 1 0 -1.024350 -2.108266 -2.684376 16 1 0 -0.553637 -0.845073 -3.906262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072515 0.000000 3 H 1.073405 1.819404 0.000000 4 C 1.316480 2.101805 2.084878 0.000000 5 H 2.063262 3.040598 2.389869 1.076792 0.000000 6 C 2.535867 2.829316 3.503859 1.514081 2.187397 7 H 3.216317 3.575074 4.098327 2.122785 2.492828 8 H 3.216524 3.575429 4.098453 2.122831 2.492715 9 C 2.971715 2.669247 4.045066 2.568388 3.520507 10 H 2.894278 2.409851 3.911961 2.800681 3.798185 11 H 2.894558 2.410439 3.912131 2.800768 3.798150 12 C 4.479068 4.152806 5.552148 3.927152 4.748964 13 H 5.082100 4.550577 6.144201 4.748964 5.657009 14 C 5.307337 5.185146 6.355589 4.479068 5.082100 15 H 5.185146 5.282445 6.172818 4.152806 4.550577 16 H 6.355589 6.172818 7.411045 5.552148 6.144201 6 7 8 9 10 6 C 0.000000 7 H 1.086748 0.000000 8 H 1.086740 1.743545 0.000000 9 C 1.534794 2.153143 2.153080 0.000000 10 H 2.153080 2.497651 3.045968 1.086740 0.000000 11 H 2.153143 3.046064 2.497651 1.086748 1.743545 12 C 2.568388 2.800768 2.800681 1.514081 2.122831 13 H 3.520507 3.798150 3.798185 2.187397 2.492715 14 C 2.971715 2.894558 2.894278 2.535867 3.216524 15 H 2.669247 2.410438 2.409851 2.829316 3.575429 16 H 4.045066 3.912131 3.911961 3.503859 4.098453 11 12 13 14 15 11 H 0.000000 12 C 2.122785 0.000000 13 H 2.492828 1.076792 0.000000 14 C 3.216317 1.316480 2.063262 0.000000 15 H 3.575074 2.101805 3.040598 1.072515 0.000000 16 H 4.098327 2.084878 2.389869 1.073405 1.819404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 2.611499 0.471197 -0.000026 2 1 0 2.199946 1.461607 -0.000266 3 1 0 3.683025 0.407705 0.000179 4 6 0 1.865311 -0.613388 0.000034 5 1 0 2.349210 -1.575326 0.000158 6 6 0 0.352764 -0.681510 -0.000102 7 1 0 0.036968 -1.248142 -0.872009 8 1 0 0.036752 -1.248420 0.871536 9 6 0 -0.352764 0.681510 0.000102 10 1 0 -0.036752 1.248420 -0.871536 11 1 0 -0.036968 1.248142 0.872009 12 6 0 -1.865311 0.613388 -0.000034 13 1 0 -2.349210 1.575326 -0.000158 14 6 0 -2.611499 -0.471197 0.000026 15 1 0 -2.199946 -1.461607 0.000265 16 1 0 -3.683025 -0.407705 -0.000179 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3617083 1.6763637 1.4871665 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15612 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05054 -0.97104 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62774 Alpha occ. eigenvalues -- -0.57908 -0.57493 -0.51286 -0.49860 -0.48697 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19658 0.27679 0.28661 0.30995 Alpha virt. eigenvalues -- 0.32067 0.33540 0.34754 0.36335 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40718 0.40768 0.52211 0.52840 Alpha virt. eigenvalues -- 0.58770 0.63457 0.89156 0.89315 0.92651 Alpha virt. eigenvalues -- 0.95011 0.98936 0.99537 1.06351 1.08500 Alpha virt. eigenvalues -- 1.08906 1.09258 1.11361 1.12395 1.12934 Alpha virt. eigenvalues -- 1.19937 1.26699 1.27502 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39911 1.43164 1.46119 Alpha virt. eigenvalues -- 1.48549 1.51030 1.51819 1.63342 1.65238 Alpha virt. eigenvalues -- 1.73448 1.75683 2.00390 2.02912 2.21539 Alpha virt. eigenvalues -- 2.71088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208948 0.399107 0.397391 0.547283 -0.044728 -0.070128 2 H 0.399107 0.465836 -0.022282 -0.051209 0.002247 -0.002793 3 H 0.397391 -0.022282 0.465046 -0.051215 -0.002738 0.002532 4 C 0.547283 -0.051209 -0.051215 5.232698 0.404361 0.277195 5 H -0.044728 0.002247 -0.002738 0.404361 0.462462 -0.042503 6 C -0.070128 -0.002793 0.002532 0.277195 -0.042503 5.433062 7 H 0.000962 0.000052 -0.000051 -0.048092 -0.000713 0.384243 8 H 0.000964 0.000052 -0.000051 -0.048086 -0.000716 0.384250 9 C -0.005775 0.000772 0.000057 -0.068924 0.002376 0.253800 10 H 0.000897 0.000415 -0.000017 -0.000253 -0.000004 -0.043996 11 H 0.000899 0.000414 -0.000017 -0.000251 -0.000004 -0.043986 12 C 0.000026 0.000024 0.000000 0.003223 -0.000038 -0.068924 13 H 0.000003 0.000004 0.000000 -0.000038 0.000000 0.002376 14 C -0.000006 -0.000001 0.000000 0.000026 0.000003 -0.005775 15 H -0.000001 0.000000 0.000000 0.000024 0.000004 0.000772 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 7 8 9 10 11 12 1 C 0.000962 0.000964 -0.005775 0.000897 0.000899 0.000026 2 H 0.000052 0.000052 0.000772 0.000415 0.000414 0.000024 3 H -0.000051 -0.000051 0.000057 -0.000017 -0.000017 0.000000 4 C -0.048092 -0.048086 -0.068924 -0.000253 -0.000251 0.003223 5 H -0.000713 -0.000716 0.002376 -0.000004 -0.000004 -0.000038 6 C 0.384243 0.384250 0.253800 -0.043996 -0.043986 -0.068924 7 H 0.508626 -0.029544 -0.043986 -0.002966 0.003388 -0.000251 8 H -0.029544 0.508640 -0.043996 0.003389 -0.002966 -0.000253 9 C -0.043986 -0.043996 5.433062 0.384250 0.384243 0.277195 10 H -0.002966 0.003389 0.384250 0.508640 -0.029544 -0.048086 11 H 0.003388 -0.002966 0.384243 -0.029544 0.508626 -0.048092 12 C -0.000251 -0.000253 0.277195 -0.048086 -0.048092 5.232698 13 H -0.000004 -0.000004 -0.042503 -0.000716 -0.000713 0.404361 14 C 0.000899 0.000897 -0.070128 0.000964 0.000962 0.547283 15 H 0.000414 0.000415 -0.002793 0.000052 0.000052 -0.051209 16 H -0.000017 -0.000017 0.002532 -0.000051 -0.000051 -0.051215 13 14 15 16 1 C 0.000003 -0.000006 -0.000001 0.000000 2 H 0.000004 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000038 0.000026 0.000024 0.000000 5 H 0.000000 0.000003 0.000004 0.000000 6 C 0.002376 -0.005775 0.000772 0.000057 7 H -0.000004 0.000899 0.000414 -0.000017 8 H -0.000004 0.000897 0.000415 -0.000017 9 C -0.042503 -0.070128 -0.002793 0.002532 10 H -0.000716 0.000964 0.000052 -0.000051 11 H -0.000713 0.000962 0.000052 -0.000051 12 C 0.404361 0.547283 -0.051209 -0.051215 13 H 0.462462 -0.044728 0.002247 -0.002738 14 C -0.044728 5.208948 0.399107 0.397391 15 H 0.002247 0.399107 0.465836 -0.022282 16 H -0.002738 0.397391 -0.022282 0.465046 Mulliken atomic charges: 1 1 C -0.435840 2 H 0.207362 3 H 0.211345 4 C -0.196742 5 H 0.219991 6 C -0.460182 7 H 0.227039 8 H 0.227026 9 C -0.460182 10 H 0.227026 11 H 0.227039 12 C -0.196742 13 H 0.219991 14 C -0.435840 15 H 0.207362 16 H 0.211345 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017133 2 H 0.000000 3 H 0.000000 4 C 0.023249 5 H 0.000000 6 C -0.006116 7 H 0.000000 8 H 0.000000 9 C -0.006116 10 H 0.000000 11 H 0.000000 12 C 0.023249 13 H 0.000000 14 C -0.017133 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 817.1277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3121 YY= -35.9382 ZZ= -42.4110 XY= -0.3894 XZ= 0.0005 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5750 YY= 2.9489 ZZ= -3.5239 XY= -0.3894 XZ= 0.0005 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.4219 YYYY= -164.3760 ZZZZ= -56.7000 XXXY= 0.1430 XXXZ= 0.0195 YYYX= -3.2408 YYYZ= -0.0034 ZZZX= 0.0002 ZZZY= 0.0010 XXYY= -168.3129 XXZZ= -184.6221 YYZZ= -37.7088 XXYZ= -0.0037 YYXZ= -0.0014 ZZXY= -0.1451 N-N= 2.171849782256D+02 E-N=-9.725161081807D+02 KE= 2.312756054534D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt hf/3-21g geom=connectivity||Anti_3||0,1|C,-2.1839834909,-0.9533653896,2.235704 3406|H,-2.0055451272,0.0822356208,2.0212787746|H,-2.4762578423,-1.1809 570273,3.2431647641|C,-2.0577982454,-1.9028298601,1.3325350089|H,-2.25 36062019,-2.921656813,1.6208624392|C,-1.6561585943,-1.7363834594,-0.11 77829681|H,-0.7723203615,-2.3423177189,-0.2986030027|H,-2.4475552982,- 2.1456508504,-0.7400327446|C,-1.3737367839,-0.2896469435,-0.5453145487 |H,-0.5823401408,0.1196204745,0.0769352875|H,-2.257575045,0.3162872999 ,-0.3644945989|C,-0.9720970121,-0.1232005578,-1.9956324938|H,-0.776289 0931,0.8956263993,-2.2839599345|C,-0.8459115866,-1.0726650503,-2.89880 17772|H,-1.0243498672,-2.1082660703,-2.6843761883|H,-0.5536371494,-0.8 450734238,-3.9062621784||Version=IA32W-G03RevE.01|State=1-A|HF=-231.68 90707|RMSD=2.064e-009|RMSF=7.086e-006|Thermal=0.|Dipole=0.,0.,0.|PG=C0 1 [X(C6H10)]||@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 12:24:23 2011.