Entering Link 1 = C:\G09W\l1.exe PID= 1416. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\lkr_anti3.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Anti 3 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60617 0.36285 -0.30629 C 0.60615 -0.36286 0.30626 H -0.4933 0.41109 -1.36922 H -0.6666 1.35439 0.09133 H 0.49328 -0.41109 1.3692 H 0.66658 -1.35439 -0.09135 C -1.89398 -0.40794 0.03873 C -1.97065 -1.11817 1.19036 H -2.72822 -0.38272 -0.63083 H -2.86543 -1.65371 1.43008 H -1.13641 -1.14338 1.85992 C 1.89396 0.40793 -0.03875 C 1.97063 1.11816 -1.19038 H 2.7282 0.38272 0.63081 H 2.86541 1.65371 -1.4301 H 1.13639 1.14338 -1.85994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(2,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 30.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -150.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -90.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 90.0 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -30.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -150.0 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 30.0 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 180.0 estimate D2E/DX2 ! ! D23 D(1,7,8,11) -0.0001 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9999 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 180.0 estimate D2E/DX2 ! ! D27 D(2,12,13,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9999 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 -0.606173 0.362854 -0.306286 2 6 0 0.606151 -0.362856 0.306264 3 1 0 -0.493298 0.411090 -1.369222 4 1 0 -0.666600 1.354393 0.091330 5 1 0 0.493276 -0.411092 1.369199 6 1 0 0.666579 -1.354394 -0.091353 7 6 0 -1.893980 -0.407936 0.038725 8 6 0 -1.970652 -1.118166 1.190360 9 1 0 -2.728220 -0.382723 -0.630833 10 1 0 -2.865428 -1.653715 1.430076 11 1 0 -1.136412 -1.143381 1.859918 12 6 0 1.893959 0.407935 -0.038748 13 6 0 1.970631 1.118164 -1.190383 14 1 0 2.728198 0.382721 0.630811 15 1 0 2.865406 1.653713 -1.430099 16 1 0 1.136392 1.143376 -1.859943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 3.024610 2.468846 0.000000 6 H 2.148263 1.070000 2.468846 3.024610 1.747303 7 C 1.540000 2.514809 2.148263 2.148263 2.732978 8 C 2.509019 2.827019 3.327561 3.003658 2.569607 9 H 2.272510 3.463607 2.483995 2.790944 3.791962 10 H 3.490808 3.870547 4.210284 3.959267 3.581719 11 H 2.691159 2.461623 3.641061 3.096368 1.852819 12 C 2.514809 1.540000 2.732978 2.732978 2.148263 13 C 2.827019 2.509019 2.569607 2.941697 3.327561 14 H 3.463607 2.272510 3.791962 3.572092 2.483995 15 H 3.870547 3.490808 3.581719 3.857384 4.210284 16 H 2.461624 2.691159 1.852819 2.665103 3.641061 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 C 2.941697 1.355200 0.000000 9 H 3.572092 1.070000 2.105120 0.000000 10 H 3.857384 2.105120 1.070000 2.425200 0.000000 11 H 2.665101 2.105120 1.070000 3.052261 1.853294 12 C 2.148263 3.875582 4.333003 4.726546 5.390696 13 C 3.003658 4.333003 5.118869 4.964368 6.159349 14 H 2.790944 4.726546 4.964368 5.652446 6.006209 15 H 3.959267 5.390696 6.159349 6.006209 7.208477 16 H 3.096367 3.898034 4.906388 4.333003 5.887487 11 12 13 14 15 11 H 0.000000 12 C 3.898033 0.000000 13 C 4.906388 1.355200 0.000000 14 H 4.333002 1.070000 2.105120 0.000000 15 H 5.887487 2.105120 1.070000 2.425200 0.000000 16 H 4.922628 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299528 -0.683281 -0.190550 2 6 0 0.299528 0.683281 0.190550 3 1 0 0.152538 -1.449265 0.404265 4 1 0 -0.112403 -0.878536 -1.225809 5 1 0 -0.152538 1.449265 -0.404265 6 1 0 0.112403 0.878535 1.225809 7 6 0 -1.818542 -0.666381 0.062258 8 6 0 -2.510980 0.493317 -0.048179 9 1 0 -2.327245 -1.570279 0.325106 10 1 0 -3.566399 0.505060 0.127473 11 1 0 -2.002277 1.397216 -0.311025 12 6 0 1.818542 0.666381 -0.062258 13 6 0 2.510980 -0.493317 0.048179 14 1 0 2.327245 1.570279 -0.325106 15 1 0 3.566399 -0.505060 -0.127474 16 1 0 2.002278 -1.397216 0.311029 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5928242 1.7897475 1.5769384 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 218.7804058203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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 ints in memory in canonical form, NReq=4687201. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390499 trying DSYEV. SCF Done: E(RHF) = -231.672012852 A.U. after 11 cycles Convg = 0.7434D-08 -V/T = 2.0022 ********************************************************************** 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 5.452295 0.257024 0.386985 0.384137 -0.042030 -0.045537 2 C 0.257024 5.452296 -0.042030 -0.045537 0.386985 0.384137 3 H 0.386985 -0.042030 0.506657 -0.025137 0.003246 -0.002147 4 H 0.384137 -0.045537 -0.025137 0.480142 -0.002147 0.003114 5 H -0.042030 0.386985 0.003246 -0.002147 0.506657 -0.025137 6 H -0.045537 0.384137 -0.002147 0.003114 -0.025137 0.480142 7 C 0.271531 -0.077296 -0.046781 -0.040941 -0.003370 0.001499 8 C -0.084467 -0.016136 0.002855 -0.000801 -0.002845 0.001714 9 H -0.031331 0.002067 -0.001532 0.000654 -0.000006 0.000006 10 H 0.002525 0.000225 -0.000041 -0.000063 0.000044 -0.000046 11 H -0.002004 -0.001767 0.000042 0.000194 0.001542 -0.000079 12 C -0.077296 0.271531 -0.003370 0.001499 -0.046781 -0.040941 13 C -0.016136 -0.084467 -0.002845 0.001714 0.002855 -0.000801 14 H 0.002067 -0.031331 -0.000006 0.000006 -0.001532 0.000654 15 H 0.000225 0.002525 0.000044 -0.000046 -0.000041 -0.000063 16 H -0.001767 -0.002004 0.001542 -0.000079 0.000042 0.000194 7 8 9 10 11 12 1 C 0.271531 -0.084467 -0.031331 0.002525 -0.002004 -0.077296 2 C -0.077296 -0.016136 0.002067 0.000225 -0.001767 0.271531 3 H -0.046781 0.002855 -0.001532 -0.000041 0.000042 -0.003370 4 H -0.040941 -0.000801 0.000654 -0.000063 0.000194 0.001499 5 H -0.003370 -0.002845 -0.000006 0.000044 0.001542 -0.046781 6 H 0.001499 0.001714 0.000006 -0.000046 -0.000079 -0.040941 7 C 5.281435 0.532959 0.402571 -0.048944 -0.054061 0.005152 8 C 0.532959 5.243853 -0.040149 0.394558 0.400174 0.000196 9 H 0.402571 -0.040149 0.443615 -0.001491 0.001881 -0.000036 10 H -0.048944 0.394558 -0.001491 0.459914 -0.018800 -0.000001 11 H -0.054061 0.400174 0.001881 -0.018800 0.462305 0.000117 12 C 0.005152 0.000196 -0.000036 -0.000001 0.000117 5.281435 13 C 0.000196 -0.000024 0.000003 0.000000 -0.000005 0.532959 14 H -0.000036 0.000003 0.000000 0.000000 0.000001 0.402571 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.048944 16 H 0.000117 -0.000005 0.000001 0.000000 0.000000 -0.054061 13 14 15 16 1 C -0.016136 0.002067 0.000225 -0.001767 2 C -0.084467 -0.031331 0.002525 -0.002004 3 H -0.002845 -0.000006 0.000044 0.001542 4 H 0.001714 0.000006 -0.000046 -0.000079 5 H 0.002855 -0.001532 -0.000041 0.000042 6 H -0.000801 0.000654 -0.000063 0.000194 7 C 0.000196 -0.000036 -0.000001 0.000117 8 C -0.000024 0.000003 0.000000 -0.000005 9 H 0.000003 0.000000 0.000000 0.000001 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000005 0.000001 0.000000 0.000000 12 C 0.532959 0.402571 -0.048944 -0.054061 13 C 5.243853 -0.040149 0.394558 0.400174 14 H -0.040149 0.443615 -0.001491 0.001881 15 H 0.394558 -0.001491 0.459914 -0.018800 16 H 0.400174 0.001881 -0.018800 0.462305 Mulliken atomic charges: 1 1 C -0.456221 2 C -0.456221 3 H 0.222517 4 H 0.243292 5 H 0.222517 6 H 0.243292 7 C -0.224032 8 C -0.431884 9 H 0.223747 10 H 0.212120 11 H 0.210461 12 C -0.224032 13 C -0.431884 14 H 0.223747 15 H 0.212120 16 H 0.210461 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009588 2 C 0.009588 7 C -0.000285 8 C -0.009303 12 C -0.000285 13 C -0.009303 Sum of Mulliken charges with hydrogens summed into heavy atoms = 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= -789.7800 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= 2.187804058203D+02 E-N=-9.756577976191D+02 KE= 2.311653272964D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020212024 -0.026694589 0.008649128 2 6 0.020212049 0.026694527 -0.008649161 3 1 -0.003889603 0.000812547 -0.005825665 4 1 0.000249383 0.010431815 0.000678680 5 1 0.003889614 -0.000812532 0.005825658 6 1 -0.000249392 -0.010431821 -0.000678679 7 6 0.012878974 -0.019503716 0.045199499 8 6 -0.006715583 0.024604082 -0.045331017 9 1 -0.000992275 0.002332475 -0.002852436 10 1 0.000160264 -0.002019630 0.004709425 11 1 -0.007750044 -0.005220113 0.004141555 12 6 -0.012878972 0.019503750 -0.045199477 13 6 0.006715670 -0.024604272 0.045330914 14 1 0.000992232 -0.002332391 0.002852483 15 1 -0.000160256 0.002019616 -0.004709434 16 1 0.007749963 0.005220251 -0.004141473 ------------------------------------------------------------------- Cartesian Forces: Max 0.045331017 RMS 0.016826239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039291276 RMS 0.012831711 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 776704 trying DSYEV. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.84894267D-02 EMin= 2.36824027D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.824 Iteration 1 RMS(Cart)= 0.16679806 RMS(Int)= 0.00530843 Iteration 2 RMS(Cart)= 0.00695374 RMS(Int)= 0.00053280 Iteration 3 RMS(Cart)= 0.00003130 RMS(Int)= 0.00053256 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00053256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00976 0.00000 0.02485 0.02485 2.93503 R2 2.02201 0.00541 0.00000 0.01086 0.01086 2.03286 R3 2.02201 0.00990 0.00000 0.01987 0.01987 2.04187 R4 2.91018 0.00324 0.00000 0.00825 0.00825 2.91843 R5 2.02201 0.00541 0.00000 0.01086 0.01086 2.03286 R6 2.02201 0.00990 0.00000 0.01987 0.01987 2.04187 R7 2.91018 0.00324 0.00000 0.00825 0.00825 2.91843 R8 2.56096 -0.03929 0.00000 -0.05603 -0.05603 2.50493 R9 2.02201 0.00261 0.00000 0.00524 0.00524 2.02725 R10 2.02201 0.00193 0.00000 0.00387 0.00387 2.02588 R11 2.02201 -0.00333 0.00000 -0.00667 -0.00667 2.01533 R12 2.56096 -0.03929 0.00000 -0.05603 -0.05603 2.50493 R13 2.02201 0.00261 0.00000 0.00524 0.00524 2.02725 R14 2.02201 0.00193 0.00000 0.00387 0.00387 2.02588 R15 2.02201 -0.00333 0.00000 -0.00667 -0.00667 2.01533 A1 1.91063 -0.00607 0.00000 -0.01387 -0.01290 1.89774 A2 1.91063 -0.00795 0.00000 -0.01406 -0.01509 1.89554 A3 1.91063 0.03223 0.00000 0.11078 0.11039 2.02102 A4 1.91063 0.00286 0.00000 -0.01744 -0.01855 1.89208 A5 1.91063 -0.01325 0.00000 -0.05191 -0.05231 1.85832 A6 1.91063 -0.00783 0.00000 -0.01350 -0.01507 1.89556 A7 1.91063 -0.00607 0.00000 -0.01387 -0.01290 1.89774 A8 1.91063 -0.00795 0.00000 -0.01406 -0.01509 1.89554 A9 1.91063 0.03223 0.00000 0.11078 0.11039 2.02102 A10 1.91063 0.00286 0.00000 -0.01744 -0.01855 1.89208 A11 1.91063 -0.01325 0.00000 -0.05191 -0.05231 1.85832 A12 1.91063 -0.00783 0.00000 -0.01350 -0.01507 1.89556 A13 2.09440 0.03749 0.00000 0.11951 0.11945 2.21384 A14 2.09440 -0.02141 0.00000 -0.07082 -0.07088 2.02352 A15 2.09440 -0.01608 0.00000 -0.04869 -0.04875 2.04565 A16 2.09440 -0.00015 0.00000 -0.00060 -0.00062 2.09377 A17 2.09440 0.00983 0.00000 0.04080 0.04078 2.13518 A18 2.09440 -0.00968 0.00000 -0.04020 -0.04021 2.05418 A19 2.09440 0.03749 0.00000 0.11951 0.11945 2.21384 A20 2.09440 -0.02141 0.00000 -0.07082 -0.07088 2.02352 A21 2.09440 -0.01608 0.00000 -0.04869 -0.04875 2.04565 A22 2.09440 -0.00015 0.00000 -0.00060 -0.00062 2.09377 A23 2.09440 0.00983 0.00000 0.04080 0.04078 2.13518 A24 2.09440 -0.00968 0.00000 -0.04020 -0.04021 2.05418 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00508 0.00000 -0.03846 -0.03883 -1.08603 D3 1.04720 0.00021 0.00000 0.00423 0.00405 1.05125 D4 1.04720 0.00508 0.00000 0.03846 0.03883 1.08603 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00529 0.00000 0.04269 0.04288 -1.00431 D7 -1.04720 -0.00021 0.00000 -0.00423 -0.00405 -1.05125 D8 1.04720 -0.00529 0.00000 -0.04269 -0.04288 1.00431 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.52360 0.00155 0.00000 0.02968 0.03040 0.55400 D11 -2.61799 0.00025 0.00000 0.00847 0.00928 -2.60871 D12 2.61799 0.00575 0.00000 0.04875 0.04769 2.66568 D13 -0.52360 0.00444 0.00000 0.02754 0.02657 -0.49703 D14 -1.57080 -0.00366 0.00000 -0.01267 -0.01247 -1.58327 D15 1.57080 -0.00496 0.00000 -0.03388 -0.03359 1.53721 D16 -0.52360 -0.00155 0.00000 -0.02968 -0.03040 -0.55400 D17 2.61799 -0.00025 0.00000 -0.00847 -0.00928 2.60871 D18 -2.61799 -0.00575 0.00000 -0.04875 -0.04769 -2.66568 D19 0.52360 -0.00444 0.00000 -0.02754 -0.02657 0.49703 D20 1.57080 0.00366 0.00000 0.01267 0.01247 1.58327 D21 -1.57080 0.00496 0.00000 0.03388 0.03359 -1.53721 D22 3.14159 -0.00113 0.00000 -0.01662 -0.01669 3.12490 D23 0.00000 -0.00021 0.00000 -0.00499 -0.00506 -0.00506 D24 0.00000 0.00018 0.00000 0.00459 0.00466 0.00466 D25 3.14159 0.00110 0.00000 0.01623 0.01630 -3.12530 D26 3.14159 0.00113 0.00000 0.01662 0.01669 -3.12490 D27 0.00000 0.00021 0.00000 0.00499 0.00506 0.00506 D28 0.00000 -0.00018 0.00000 -0.00459 -0.00466 -0.00466 D29 3.14159 -0.00110 0.00000 -0.01623 -0.01630 3.12529 Item Value Threshold Converged? Maximum Force 0.039291 0.000450 NO RMS Force 0.012832 0.000300 NO Maximum Displacement 0.471949 0.001800 NO RMS Displacement 0.165823 0.001200 NO Predicted change in Energy=-2.072801D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670201 0.300522 -0.252203 2 6 0 0.670180 -0.300525 0.252180 3 1 0 -0.651876 0.331895 -1.327335 4 1 0 -0.754998 1.312351 0.117281 5 1 0 0.651855 -0.331897 1.327312 6 1 0 0.754977 -1.312354 -0.117304 7 6 0 -1.945504 -0.476389 0.141589 8 6 0 -2.137318 -1.180724 1.248029 9 1 0 -2.762613 -0.419011 -0.551148 10 1 0 -3.077845 -1.666625 1.417149 11 1 0 -1.386157 -1.279869 1.998549 12 6 0 1.945483 0.476387 -0.141612 13 6 0 2.137297 1.180722 -1.248052 14 1 0 2.762592 0.419010 0.551125 15 1 0 3.077823 1.666624 -1.417172 16 1 0 1.386136 1.279865 -1.998573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553152 0.000000 3 H 1.075745 2.154682 0.000000 4 H 1.080512 2.156548 1.748955 0.000000 5 H 2.154682 1.075745 3.031086 2.479307 0.000000 6 H 2.156548 1.080512 2.479307 3.037125 1.748955 7 C 1.544365 2.623922 2.117672 2.148835 2.858862 8 C 2.568505 3.106206 3.335724 3.066729 2.916553 9 H 2.232775 3.527527 2.370978 2.734033 3.898050 10 H 3.528902 4.155848 4.172721 3.994944 3.962352 11 H 2.841851 2.870095 3.768084 3.264527 2.345784 12 C 2.623922 1.544365 2.858862 2.838742 2.117672 13 C 3.106205 2.568505 2.916552 3.201067 3.335723 14 H 3.527527 2.232775 3.898050 3.655095 2.370978 15 H 4.155848 3.528902 3.962351 4.143738 4.172720 16 H 2.870095 2.841850 2.345784 3.010373 3.768084 6 7 8 9 10 6 H 0.000000 7 C 2.838743 0.000000 8 C 3.201067 1.325552 0.000000 9 H 3.655095 1.072774 2.051399 0.000000 10 H 4.143739 2.079882 1.072050 2.351617 0.000000 11 H 3.010373 2.099226 1.066468 3.022692 1.830141 12 C 2.148835 4.015940 4.620215 4.809951 5.679442 13 C 3.066729 4.620215 5.484449 5.201340 6.512172 14 H 2.734033 4.809951 5.201340 5.696067 6.261835 15 H 3.994944 5.679442 6.512172 6.261834 7.552229 16 H 3.264527 4.331807 5.386061 4.710981 6.346344 11 12 13 14 15 11 H 0.000000 12 C 4.331807 0.000000 13 C 5.386061 1.325552 0.000000 14 H 4.710981 1.072774 2.051399 0.000000 15 H 6.346344 2.079882 1.072050 2.351617 0.000000 16 H 5.496802 2.099226 1.066468 3.022692 1.830141 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390971 -0.646304 -0.180288 2 6 0 0.390971 0.646304 0.180288 3 1 0 -0.013530 -1.456664 0.418113 4 1 0 -0.212574 -0.878323 -1.220407 5 1 0 0.013530 1.456664 -0.418113 6 1 0 0.212574 0.878323 1.220407 7 6 0 -1.915870 -0.598214 0.059363 8 6 0 -2.702352 0.464528 -0.036100 9 1 0 -2.380924 -1.531503 0.311437 10 1 0 -3.755420 0.368933 0.140537 11 1 0 -2.328917 1.429042 -0.296126 12 6 0 1.915870 0.598214 -0.059363 13 6 0 2.702352 -0.464528 0.036100 14 1 0 2.380924 1.531503 -0.311438 15 1 0 3.755420 -0.368934 -0.140538 16 1 0 2.328917 -1.429042 0.296128 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6464296 1.5667737 1.4169552 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 214.0738451299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.683867876 A.U. after 12 cycles Convg = 0.2854D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004214186 -0.008323135 0.002554330 2 6 0.004214188 0.008323095 -0.002554345 3 1 0.001135494 0.003599066 -0.005696246 4 1 -0.000533225 0.004138694 -0.001263372 5 1 -0.001135496 -0.003599068 0.005696246 6 1 0.000533221 -0.004138690 0.001263374 7 6 0.010661328 -0.004229481 0.012389059 8 6 0.001688257 0.009474105 -0.014939978 9 1 0.000668423 0.002907327 -0.004163184 10 1 0.000215375 -0.001357308 0.002760699 11 1 0.002524950 -0.002333991 0.004108549 12 6 -0.010661328 0.004229493 -0.012389048 13 6 -0.001688222 -0.009474175 0.014939927 14 1 -0.000668443 -0.002907279 0.004163209 15 1 -0.000215367 0.001357286 -0.002760712 16 1 -0.002524969 0.002334060 -0.004108509 ------------------------------------------------------------------- Cartesian Forces: Max 0.014939978 RMS 0.005861437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015217319 RMS 0.004702471 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.19D-02 DEPred=-2.07D-02 R= 5.72D-01 SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8754D-01 Trust test= 5.72D-01 RLast= 3.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01228 0.01236 Eigenvalues --- 0.02681 0.02681 0.02682 0.02685 0.03676 Eigenvalues --- 0.03741 0.05246 0.05333 0.09694 0.09729 Eigenvalues --- 0.13071 0.13091 0.15322 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16109 0.21385 0.22001 Eigenvalues --- 0.22080 0.25923 0.28476 0.28519 0.36078 Eigenvalues --- 0.36789 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.43148 Eigenvalues --- 0.51371 0.53930 RFO step: Lambda=-4.47140300D-03 EMin= 2.36824061D-03 Quartic linear search produced a step of -0.14198. Iteration 1 RMS(Cart)= 0.06499794 RMS(Int)= 0.00114526 Iteration 2 RMS(Cart)= 0.00164046 RMS(Int)= 0.00008162 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00008162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93503 -0.00760 -0.00353 -0.01490 -0.01843 2.91660 R2 2.03286 0.00582 -0.00154 0.01665 0.01511 2.04797 R3 2.04187 0.00349 -0.00282 0.01417 0.01135 2.05322 R4 2.91843 -0.01522 -0.00117 -0.04253 -0.04370 2.87473 R5 2.03286 0.00582 -0.00154 0.01665 0.01511 2.04797 R6 2.04187 0.00349 -0.00282 0.01417 0.01135 2.05322 R7 2.91843 -0.01522 -0.00117 -0.04253 -0.04370 2.87473 R8 2.50493 -0.01045 0.00795 -0.03450 -0.02655 2.47838 R9 2.02725 0.00233 -0.00074 0.00696 0.00621 2.03346 R10 2.02588 0.00086 -0.00055 0.00318 0.00263 2.02851 R11 2.01533 0.00489 0.00095 0.00903 0.00998 2.02531 R12 2.50493 -0.01045 0.00795 -0.03450 -0.02655 2.47838 R13 2.02725 0.00233 -0.00074 0.00696 0.00621 2.03346 R14 2.02588 0.00086 -0.00055 0.00318 0.00263 2.02851 R15 2.01533 0.00489 0.00095 0.00903 0.00998 2.02531 A1 1.89774 0.00338 0.00183 0.01426 0.01614 1.91388 A2 1.89554 0.00363 0.00214 0.00060 0.00275 1.89829 A3 2.02102 -0.01223 -0.01567 -0.01413 -0.02972 1.99130 A4 1.89208 -0.00323 0.00263 -0.01770 -0.01495 1.87713 A5 1.85832 0.00511 0.00743 0.01609 0.02374 1.88206 A6 1.89556 0.00358 0.00214 0.00017 0.00237 1.89793 A7 1.89774 0.00338 0.00183 0.01426 0.01614 1.91388 A8 1.89554 0.00363 0.00214 0.00060 0.00275 1.89829 A9 2.02102 -0.01223 -0.01567 -0.01413 -0.02972 1.99130 A10 1.89208 -0.00323 0.00263 -0.01770 -0.01495 1.87713 A11 1.85832 0.00511 0.00743 0.01609 0.02374 1.88206 A12 1.89556 0.00358 0.00214 0.00017 0.00237 1.89793 A13 2.21384 -0.00315 -0.01696 0.02343 0.00645 2.22029 A14 2.02352 -0.00305 0.01006 -0.03887 -0.02883 1.99469 A15 2.04565 0.00620 0.00692 0.01565 0.02255 2.06819 A16 2.09377 0.00266 0.00009 0.01373 0.01376 2.10753 A17 2.13518 0.00069 -0.00579 0.01510 0.00925 2.14443 A18 2.05418 -0.00334 0.00571 -0.02864 -0.02299 2.03119 A19 2.21384 -0.00315 -0.01696 0.02343 0.00645 2.22029 A20 2.02352 -0.00305 0.01006 -0.03887 -0.02883 1.99469 A21 2.04565 0.00620 0.00692 0.01565 0.02255 2.06819 A22 2.09377 0.00266 0.00009 0.01373 0.01376 2.10753 A23 2.13518 0.00069 -0.00579 0.01510 0.00925 2.14443 A24 2.05418 -0.00334 0.00571 -0.02864 -0.02299 2.03119 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.08603 0.00006 0.00551 -0.01284 -0.00728 -1.09331 D3 1.05125 -0.00100 -0.00058 -0.02213 -0.02261 1.02864 D4 1.08603 -0.00006 -0.00551 0.01284 0.00728 1.09331 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00431 -0.00106 -0.00609 -0.00929 -0.01533 -1.01964 D7 -1.05125 0.00100 0.00058 0.02213 0.02261 -1.02864 D8 1.00431 0.00106 0.00609 0.00929 0.01533 1.01964 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.55400 -0.00108 -0.00432 -0.09454 -0.09879 0.45521 D11 -2.60871 -0.00090 -0.00132 -0.08193 -0.08336 -2.69207 D12 2.66568 -0.00073 -0.00677 -0.07333 -0.07994 2.58574 D13 -0.49703 -0.00055 -0.00377 -0.06072 -0.06450 -0.56154 D14 -1.58327 -0.00004 0.00177 -0.08548 -0.08367 -1.66693 D15 1.53721 0.00014 0.00477 -0.07287 -0.06823 1.46898 D16 -0.55400 0.00108 0.00432 0.09454 0.09879 -0.45521 D17 2.60871 0.00090 0.00132 0.08193 0.08336 2.69207 D18 -2.66568 0.00073 0.00677 0.07333 0.07994 -2.58574 D19 0.49703 0.00055 0.00377 0.06072 0.06450 0.56154 D20 1.58327 0.00004 -0.00177 0.08548 0.08367 1.66694 D21 -1.53721 -0.00014 -0.00477 0.07287 0.06823 -1.46898 D22 3.12490 -0.00002 0.00237 0.00414 0.00664 3.13154 D23 -0.00506 -0.00075 0.00072 -0.01532 -0.01448 -0.01953 D24 0.00466 -0.00011 -0.00066 -0.00803 -0.00882 -0.00416 D25 -3.12530 -0.00083 -0.00231 -0.02750 -0.02994 3.12795 D26 -3.12490 0.00002 -0.00237 -0.00414 -0.00664 -3.13154 D27 0.00506 0.00075 -0.00072 0.01532 0.01448 0.01953 D28 -0.00466 0.00011 0.00066 0.00803 0.00882 0.00416 D29 3.12529 0.00083 0.00231 0.02750 0.02994 -3.12795 Item Value Threshold Converged? Maximum Force 0.015217 0.000450 NO RMS Force 0.004702 0.000300 NO Maximum Displacement 0.153775 0.001800 NO RMS Displacement 0.064640 0.001200 NO Predicted change in Energy=-2.585241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652888 0.296977 -0.284749 2 6 0 0.652867 -0.296979 0.284725 3 1 0 -0.612428 0.294902 -1.367730 4 1 0 -0.736379 1.331075 0.038032 5 1 0 0.612406 -0.294904 1.367707 6 1 0 0.736357 -1.331078 -0.038055 7 6 0 -1.909900 -0.449424 0.135938 8 6 0 -2.080069 -1.168844 1.219228 9 1 0 -2.733058 -0.351943 -0.550224 10 1 0 -3.020449 -1.646458 1.418839 11 1 0 -1.304783 -1.322588 1.943063 12 6 0 1.909879 0.449422 -0.135961 13 6 0 2.080047 1.168842 -1.219252 14 1 0 2.733036 0.351941 0.550201 15 1 0 3.020428 1.646456 -1.418862 16 1 0 1.304761 1.322586 -1.943086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543399 0.000000 3 H 1.083739 2.163771 0.000000 4 H 1.086516 2.154396 1.750767 0.000000 5 H 2.163771 1.083739 3.054620 2.496210 0.000000 6 H 2.154396 1.086516 2.496210 3.043320 1.750767 7 C 1.521240 2.571605 2.120960 2.134693 2.811256 8 C 2.539178 3.017016 3.314948 3.074138 2.834650 9 H 2.195149 3.487786 2.363006 2.676812 3.856663 10 H 3.504924 4.074378 4.163222 3.998663 3.876461 11 H 2.830389 2.763033 3.749264 3.315744 2.250063 12 C 2.571605 1.521240 2.811256 2.794685 2.120960 13 C 3.017015 2.539178 2.834650 3.088582 3.314948 14 H 3.487786 2.195149 3.856663 3.641135 2.363006 15 H 4.074378 3.504924 3.876461 4.041732 4.163222 16 H 2.763033 2.830389 2.250063 2.844496 3.749264 6 7 8 9 10 6 H 0.000000 7 C 2.794685 0.000000 8 C 3.088582 1.311503 0.000000 9 H 3.641135 1.076062 2.055404 0.000000 10 H 4.041733 2.076546 1.073441 2.373937 0.000000 11 H 2.844496 2.096255 1.071747 3.032920 1.822968 12 C 2.134693 3.933518 4.513868 4.729763 5.578373 13 C 3.074138 4.513868 5.358874 5.091794 6.395350 14 H 2.676812 4.729763 5.091794 5.620016 6.152294 15 H 3.998664 5.578373 6.395350 6.152294 7.442313 16 H 3.315744 4.218579 5.259709 4.587820 6.230988 11 12 13 14 15 11 H 0.000000 12 C 4.218579 0.000000 13 C 5.259709 1.311503 0.000000 14 H 4.587820 1.076062 2.055404 0.000000 15 H 6.230988 2.076546 1.073441 2.373937 0.000000 16 H 5.376693 2.096255 1.071747 3.032920 1.822968 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364893 -0.663459 -0.148980 2 6 0 0.364893 0.663459 0.148980 3 1 0 0.022110 -1.444852 0.494561 4 1 0 -0.158887 -0.952694 -1.175831 5 1 0 -0.022110 1.444852 -0.494560 6 1 0 0.158887 0.952694 1.175831 7 6 0 -1.871994 -0.601201 0.048356 8 6 0 -2.639611 0.458988 -0.034128 9 1 0 -2.328306 -1.549141 0.274409 10 1 0 -3.699638 0.382212 0.116614 11 1 0 -2.258073 1.438470 -0.243142 12 6 0 1.871994 0.601201 -0.048356 13 6 0 2.639611 -0.458988 0.034128 14 1 0 2.328306 1.549141 -0.274409 15 1 0 3.699638 -0.382212 -0.116615 16 1 0 2.258073 -1.438470 0.243142 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5343309 1.6431728 1.4733473 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 216.5633317259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686587084 A.U. after 11 cycles Convg = 0.3189D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000975235 -0.003241743 0.003458544 2 6 0.000975232 0.003241745 -0.003458540 3 1 0.000817059 0.000553117 0.000315426 4 1 0.000123535 0.000548483 -0.001829400 5 1 -0.000817060 -0.000553120 -0.000315425 6 1 -0.000123528 -0.000548476 0.001829396 7 6 0.001834561 0.003981269 -0.007505645 8 6 -0.000424532 -0.003848650 0.003629735 9 1 -0.000876019 0.001221913 0.000416148 10 1 0.000322132 -0.000250299 0.001099042 11 1 0.000014037 -0.000272010 0.001043000 12 6 -0.001834566 -0.003981271 0.007505641 13 6 0.000424525 0.003848659 -0.003629727 14 1 0.000876020 -0.001221915 -0.000416148 15 1 -0.000322129 0.000250291 -0.001099047 16 1 -0.000014032 0.000272009 -0.001043000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007505645 RMS 0.002387864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007176576 RMS 0.001413808 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.72D-03 DEPred=-2.59D-03 R= 1.05D+00 SS= 1.41D+00 RLast= 3.11D-01 DXNew= 8.4853D-01 9.3298D-01 Trust test= 1.05D+00 RLast= 3.11D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00237 0.00237 0.01258 0.01271 Eigenvalues --- 0.02680 0.02681 0.02682 0.02718 0.03809 Eigenvalues --- 0.03872 0.05251 0.05291 0.09461 0.09508 Eigenvalues --- 0.12918 0.12933 0.15216 0.16000 0.16000 Eigenvalues --- 0.16000 0.16086 0.16258 0.22000 0.22007 Eigenvalues --- 0.22975 0.26136 0.28519 0.28553 0.34837 Eigenvalues --- 0.36881 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37349 0.38543 Eigenvalues --- 0.53930 0.64591 RFO step: Lambda=-1.42243765D-03 EMin= 2.06074466D-03 Quartic linear search produced a step of 0.08164. Iteration 1 RMS(Cart)= 0.08118477 RMS(Int)= 0.00306914 Iteration 2 RMS(Cart)= 0.00402678 RMS(Int)= 0.00003704 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00003690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91660 -0.00144 -0.00150 -0.00508 -0.00659 2.91001 R2 2.04797 -0.00029 0.00123 0.00158 0.00282 2.05079 R3 2.05322 -0.00003 0.00093 0.00254 0.00347 2.05669 R4 2.87473 -0.00149 -0.00357 -0.00908 -0.01265 2.86208 R5 2.04797 -0.00029 0.00123 0.00158 0.00282 2.05079 R6 2.05322 -0.00003 0.00093 0.00254 0.00347 2.05669 R7 2.87473 -0.00149 -0.00357 -0.00908 -0.01265 2.86208 R8 2.47838 0.00718 -0.00217 0.00650 0.00434 2.48272 R9 2.03346 0.00052 0.00051 0.00241 0.00291 2.03638 R10 2.02851 0.00003 0.00021 0.00064 0.00086 2.02937 R11 2.02531 0.00075 0.00081 0.00256 0.00337 2.02868 R12 2.47838 0.00718 -0.00217 0.00650 0.00434 2.48272 R13 2.03346 0.00052 0.00051 0.00241 0.00291 2.03638 R14 2.02851 0.00003 0.00021 0.00064 0.00086 2.02937 R15 2.02531 0.00075 0.00081 0.00256 0.00337 2.02868 A1 1.91388 -0.00034 0.00132 -0.00372 -0.00241 1.91147 A2 1.89829 0.00007 0.00022 0.00112 0.00127 1.89956 A3 1.99130 0.00015 -0.00243 0.00892 0.00646 1.99776 A4 1.87713 -0.00066 -0.00122 -0.01628 -0.01751 1.85961 A5 1.88206 0.00039 0.00194 0.00223 0.00418 1.88624 A6 1.89793 0.00034 0.00019 0.00620 0.00635 1.90428 A7 1.91388 -0.00034 0.00132 -0.00372 -0.00241 1.91147 A8 1.89829 0.00007 0.00022 0.00112 0.00127 1.89956 A9 1.99130 0.00015 -0.00243 0.00892 0.00646 1.99776 A10 1.87713 -0.00066 -0.00122 -0.01628 -0.01751 1.85961 A11 1.88206 0.00039 0.00194 0.00223 0.00418 1.88624 A12 1.89793 0.00034 0.00019 0.00620 0.00635 1.90428 A13 2.22029 -0.00171 0.00053 0.00191 0.00234 2.22263 A14 1.99469 0.00088 -0.00235 -0.00426 -0.00671 1.98799 A15 2.06819 0.00082 0.00184 0.00223 0.00397 2.07217 A16 2.10753 0.00107 0.00112 0.00802 0.00912 2.11665 A17 2.14443 0.00019 0.00076 0.00530 0.00602 2.15045 A18 2.03119 -0.00126 -0.00188 -0.01320 -0.01511 2.01608 A19 2.22029 -0.00171 0.00053 0.00191 0.00234 2.22263 A20 1.99469 0.00088 -0.00235 -0.00426 -0.00671 1.98799 A21 2.06819 0.00082 0.00184 0.00223 0.00397 2.07217 A22 2.10753 0.00107 0.00112 0.00802 0.00912 2.11665 A23 2.14443 0.00019 0.00076 0.00530 0.00602 2.15045 A24 2.03119 -0.00126 -0.00188 -0.01320 -0.01511 2.01608 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09331 -0.00095 -0.00059 -0.02107 -0.02165 -1.11496 D3 1.02864 -0.00037 -0.00185 -0.00626 -0.00809 1.02056 D4 1.09331 0.00095 0.00059 0.02107 0.02165 1.11496 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01964 0.00058 -0.00125 0.01481 0.01356 -1.00608 D7 -1.02864 0.00037 0.00185 0.00626 0.00809 -1.02056 D8 1.01964 -0.00058 0.00125 -0.01481 -0.01356 1.00608 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.45521 -0.00027 -0.00807 -0.13479 -0.14286 0.31235 D11 -2.69207 -0.00061 -0.00680 -0.16163 -0.16840 -2.86046 D12 2.58574 -0.00031 -0.00653 -0.13203 -0.13857 2.44717 D13 -0.56154 -0.00066 -0.00527 -0.15887 -0.16411 -0.72564 D14 -1.66693 -0.00070 -0.00683 -0.14678 -0.15366 -1.82060 D15 1.46898 -0.00105 -0.00557 -0.17362 -0.17920 1.28978 D16 -0.45521 0.00027 0.00807 0.13479 0.14286 -0.31235 D17 2.69207 0.00061 0.00680 0.16163 0.16840 2.86046 D18 -2.58574 0.00031 0.00653 0.13203 0.13857 -2.44717 D19 0.56154 0.00066 0.00527 0.15887 0.16411 0.72564 D20 1.66694 0.00070 0.00683 0.14678 0.15366 1.82059 D21 -1.46898 0.00105 0.00557 0.17362 0.17920 -1.28978 D22 3.13154 -0.00039 0.00054 -0.02220 -0.02169 3.10985 D23 -0.01953 0.00007 -0.00118 -0.00627 -0.00748 -0.02702 D24 -0.00416 -0.00003 -0.00072 0.00566 0.00497 0.00081 D25 3.12795 0.00043 -0.00244 0.02159 0.01917 -3.13606 D26 -3.13154 0.00039 -0.00054 0.02220 0.02169 -3.10985 D27 0.01953 -0.00007 0.00118 0.00627 0.00748 0.02702 D28 0.00416 0.00003 0.00072 -0.00566 -0.00497 -0.00081 D29 -3.12795 -0.00043 0.00244 -0.02159 -0.01917 3.13606 Item Value Threshold Converged? Maximum Force 0.007177 0.000450 NO RMS Force 0.001414 0.000300 NO Maximum Displacement 0.239112 0.001800 NO RMS Displacement 0.081083 0.001200 NO Predicted change in Energy=-9.606912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647632 0.270350 -0.316760 2 6 0 0.647610 -0.270352 0.316737 3 1 0 -0.583444 0.190940 -1.397176 4 1 0 -0.734297 1.330960 -0.088500 5 1 0 0.583423 -0.190943 1.397153 6 1 0 0.734276 -1.330962 0.088477 7 6 0 -1.908687 -0.438089 0.132353 8 6 0 -2.061497 -1.197079 1.193790 9 1 0 -2.761824 -0.253544 -0.499574 10 1 0 -3.013323 -1.631125 1.436449 11 1 0 -1.262900 -1.423783 1.874465 12 6 0 1.908666 0.438087 -0.132376 13 6 0 2.061476 1.197077 -1.193813 14 1 0 2.761802 0.253542 0.499551 15 1 0 3.013301 1.631123 -1.436472 16 1 0 1.262878 1.423781 -1.874488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539912 0.000000 3 H 1.085230 2.160043 0.000000 4 H 1.088351 2.153622 1.742135 0.000000 5 H 2.160043 1.085230 3.052161 2.501947 0.000000 6 H 2.153622 1.088351 2.501947 3.045301 1.742135 7 C 1.514546 2.568422 2.119294 2.134831 2.805604 8 C 2.536558 2.994547 3.290037 3.129970 2.837123 9 H 2.185794 3.505836 2.397622 2.605859 3.846059 10 H 3.505117 4.062990 4.153753 4.036506 3.874564 11 H 2.837272 2.721574 3.711149 3.423633 2.270821 12 C 2.568422 1.514546 2.805604 2.790054 2.119294 13 C 2.994547 2.536558 2.837124 3.009317 3.290037 14 H 3.505836 2.185794 3.846059 3.705313 2.397622 15 H 4.062990 3.505117 3.874564 3.993948 4.153753 16 H 2.721574 2.837272 2.270821 2.680873 3.711149 6 7 8 9 10 6 H 0.000000 7 C 2.790054 0.000000 8 C 3.009317 1.313798 0.000000 9 H 3.705313 1.077604 2.061116 0.000000 10 H 3.993948 2.084279 1.073895 2.389386 0.000000 11 H 2.680873 2.103233 1.073532 3.041759 1.816268 12 C 2.134831 3.925551 4.493849 4.735679 5.564964 13 C 3.129970 4.493849 5.332124 5.084338 6.377350 14 H 2.605859 4.735679 5.084338 5.636119 6.146691 15 H 4.036505 5.564964 6.377350 6.146691 7.430756 16 H 3.423633 4.189606 5.228261 4.571874 6.211332 11 12 13 14 15 11 H 0.000000 12 C 4.189606 0.000000 13 C 5.228261 1.313798 0.000000 14 H 4.571874 1.077604 2.061116 0.000000 15 H 6.211332 2.084279 1.073895 2.389386 0.000000 16 H 5.342549 2.103233 1.073532 3.041759 1.816268 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359305 0.673777 0.098775 2 6 0 0.359305 -0.673777 -0.098775 3 1 0 0.013023 1.392635 -0.623956 4 1 0 -0.108103 1.065038 1.082808 5 1 0 -0.013023 -1.392635 0.623956 6 1 0 0.108103 -1.065038 -1.082808 7 6 0 -1.866153 0.607034 -0.038349 8 6 0 -2.625374 -0.463443 0.022712 9 1 0 -2.335310 1.567743 -0.173111 10 1 0 -3.693889 -0.394539 -0.059622 11 1 0 -2.235132 -1.454041 0.160175 12 6 0 1.866153 -0.607034 0.038349 13 6 0 2.625374 0.463443 -0.022712 14 1 0 2.335310 -1.567743 0.173112 15 1 0 3.693889 0.394539 0.059622 16 1 0 2.235132 1.454041 -0.160175 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4457955 1.6610675 1.4806864 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 216.8980328052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687807319 A.U. after 12 cycles Convg = 0.6240D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002175879 -0.001043391 0.000369291 2 6 -0.002175880 0.001043407 -0.000369280 3 1 0.000481958 -0.000721016 0.000271820 4 1 -0.000793551 -0.000905220 -0.000257760 5 1 -0.000481960 0.000721015 -0.000271821 6 1 0.000793555 0.000905220 0.000257757 7 6 -0.001669393 0.004516357 -0.003001335 8 6 0.000139594 -0.003158152 0.003615996 9 1 -0.000056797 -0.000219550 0.000883354 10 1 0.000121168 -0.000049830 -0.000753415 11 1 0.000059578 0.000386055 -0.000848086 12 6 0.001669392 -0.004516369 0.003001327 13 6 -0.000139598 0.003158166 -0.003615985 14 1 0.000056801 0.000219541 -0.000883358 15 1 -0.000121170 0.000049837 0.000753420 16 1 -0.000059575 -0.000386070 0.000848075 ------------------------------------------------------------------- Cartesian Forces: Max 0.004516369 RMS 0.001656436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003220529 RMS 0.000812197 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.22D-03 DEPred=-9.61D-04 R= 1.27D+00 SS= 1.41D+00 RLast= 5.54D-01 DXNew= 1.4270D+00 1.6613D+00 Trust test= 1.27D+00 RLast= 5.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00237 0.00237 0.01265 0.01587 Eigenvalues --- 0.02681 0.02681 0.02696 0.02922 0.03731 Eigenvalues --- 0.03863 0.05231 0.06022 0.09540 0.09722 Eigenvalues --- 0.12980 0.12988 0.15996 0.16000 0.16000 Eigenvalues --- 0.16041 0.16211 0.17697 0.21975 0.22001 Eigenvalues --- 0.22714 0.26402 0.28519 0.28674 0.34894 Eigenvalues --- 0.37203 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37255 0.37631 0.39854 Eigenvalues --- 0.53930 0.59654 RFO step: Lambda=-1.05340800D-03 EMin= 6.49650714D-04 Quartic linear search produced a step of 0.85172. Iteration 1 RMS(Cart)= 0.10445383 RMS(Int)= 0.03116397 Iteration 2 RMS(Cart)= 0.03917251 RMS(Int)= 0.00072303 Iteration 3 RMS(Cart)= 0.00116421 RMS(Int)= 0.00007034 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00007034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91001 -0.00092 -0.00561 -0.00507 -0.01068 2.89933 R2 2.05079 -0.00019 0.00240 0.00177 0.00417 2.05496 R3 2.05669 -0.00087 0.00295 -0.00062 0.00234 2.05902 R4 2.86208 0.00045 -0.01077 -0.00253 -0.01330 2.84877 R5 2.05079 -0.00019 0.00240 0.00177 0.00417 2.05496 R6 2.05669 -0.00087 0.00295 -0.00062 0.00234 2.05902 R7 2.86208 0.00045 -0.01077 -0.00253 -0.01330 2.84877 R8 2.48272 0.00322 0.00369 0.00190 0.00559 2.48831 R9 2.03638 -0.00051 0.00248 -0.00079 0.00169 2.03806 R10 2.02937 -0.00026 0.00073 -0.00039 0.00034 2.02971 R11 2.02868 -0.00057 0.00287 -0.00135 0.00152 2.03021 R12 2.48272 0.00322 0.00369 0.00190 0.00559 2.48831 R13 2.03638 -0.00051 0.00248 -0.00079 0.00169 2.03806 R14 2.02937 -0.00026 0.00073 -0.00039 0.00034 2.02971 R15 2.02868 -0.00057 0.00287 -0.00135 0.00152 2.03021 A1 1.91147 -0.00051 -0.00206 -0.00152 -0.00367 1.90780 A2 1.89956 0.00012 0.00109 0.00134 0.00235 1.90191 A3 1.99776 0.00098 0.00550 0.00995 0.01536 2.01312 A4 1.85961 0.00033 -0.01492 -0.00009 -0.01503 1.84459 A5 1.88624 -0.00007 0.00356 0.00016 0.00369 1.88993 A6 1.90428 -0.00088 0.00541 -0.01053 -0.00520 1.89909 A7 1.91147 -0.00051 -0.00206 -0.00152 -0.00367 1.90780 A8 1.89956 0.00012 0.00109 0.00134 0.00235 1.90191 A9 1.99776 0.00098 0.00550 0.00995 0.01536 2.01312 A10 1.85961 0.00033 -0.01492 -0.00009 -0.01503 1.84459 A11 1.88624 -0.00007 0.00356 0.00016 0.00369 1.88993 A12 1.90428 -0.00088 0.00541 -0.01053 -0.00520 1.89909 A13 2.22263 -0.00131 0.00199 0.00097 0.00276 2.22539 A14 1.98799 0.00135 -0.00571 0.00216 -0.00375 1.98423 A15 2.07217 -0.00002 0.00338 -0.00179 0.00139 2.07356 A16 2.11665 -0.00024 0.00776 -0.00041 0.00730 2.12394 A17 2.15045 -0.00061 0.00513 -0.00107 0.00400 2.15445 A18 2.01608 0.00085 -0.01287 0.00159 -0.01134 2.00474 A19 2.22263 -0.00131 0.00199 0.00097 0.00276 2.22539 A20 1.98799 0.00135 -0.00571 0.00216 -0.00375 1.98423 A21 2.07217 -0.00002 0.00338 -0.00179 0.00139 2.07356 A22 2.11665 -0.00024 0.00776 -0.00041 0.00730 2.12394 A23 2.15045 -0.00061 0.00513 -0.00107 0.00400 2.15445 A24 2.01608 0.00085 -0.01287 0.00159 -0.01134 2.00474 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11496 0.00018 -0.01844 -0.00020 -0.01864 -1.13360 D3 1.02056 -0.00020 -0.00689 -0.00598 -0.01284 1.00772 D4 1.11496 -0.00018 0.01844 0.00020 0.01864 1.13360 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00608 -0.00038 0.01155 -0.00578 0.00580 -1.00028 D7 -1.02056 0.00020 0.00689 0.00598 0.01284 -1.00772 D8 1.00608 0.00038 -0.01155 0.00578 -0.00580 1.00028 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.31235 -0.00074 -0.12168 -0.16448 -0.28619 0.02615 D11 -2.86046 -0.00023 -0.14343 -0.11262 -0.25607 -3.11654 D12 2.44717 -0.00079 -0.11802 -0.15961 -0.27761 2.16956 D13 -0.72564 -0.00028 -0.13977 -0.10776 -0.24749 -0.97313 D14 -1.82060 -0.00091 -0.13088 -0.16518 -0.29607 -2.11667 D15 1.28978 -0.00040 -0.15263 -0.11332 -0.26595 1.02383 D16 -0.31235 0.00074 0.12168 0.16448 0.28619 -0.02615 D17 2.86046 0.00023 0.14343 0.11262 0.25607 3.11654 D18 -2.44717 0.00079 0.11802 0.15961 0.27761 -2.16956 D19 0.72564 0.00028 0.13977 0.10776 0.24749 0.97313 D20 1.82059 0.00091 0.13088 0.16518 0.29607 2.11667 D21 -1.28978 0.00040 0.15263 0.11332 0.26595 -1.02383 D22 3.10985 0.00069 -0.01847 0.04698 0.02850 3.13835 D23 -0.02702 0.00014 -0.00637 0.01818 0.01180 -0.01522 D24 0.00081 0.00014 0.00423 -0.00714 -0.00290 -0.00210 D25 -3.13606 -0.00041 0.01633 -0.03594 -0.01960 3.12752 D26 -3.10985 -0.00069 0.01847 -0.04698 -0.02850 -3.13835 D27 0.02702 -0.00014 0.00637 -0.01819 -0.01180 0.01522 D28 -0.00081 -0.00014 -0.00423 0.00714 0.00290 0.00210 D29 3.13606 0.00041 -0.01633 0.03594 0.01960 -3.12752 Item Value Threshold Converged? Maximum Force 0.003221 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.411291 0.001800 NO RMS Displacement 0.141655 0.001200 NO Predicted change in Energy=-1.548281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640244 0.217368 -0.362419 2 6 0 0.640223 -0.217370 0.362396 3 1 0 -0.551166 -0.015871 -1.420807 4 1 0 -0.728305 1.301933 -0.306146 5 1 0 0.551145 0.015869 1.420784 6 1 0 0.728284 -1.301935 0.306123 7 6 0 -1.914919 -0.401156 0.152565 8 6 0 -2.049615 -1.239707 1.158816 9 1 0 -2.794991 -0.096266 -0.391192 10 1 0 -3.010048 -1.622778 1.449435 11 1 0 -1.223465 -1.601744 1.742434 12 6 0 1.914897 0.401154 -0.152588 13 6 0 2.049594 1.239704 -1.158839 14 1 0 2.794969 0.096264 0.391169 15 1 0 3.010027 1.622775 -1.449458 16 1 0 1.223443 1.601741 -1.742457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534259 0.000000 3 H 1.087438 2.154025 0.000000 4 H 1.089588 2.151302 1.735067 0.000000 5 H 2.154025 1.087438 3.048072 2.504644 0.000000 6 H 2.151302 1.089588 2.504644 3.045760 1.735067 7 C 1.507507 2.570322 2.117491 2.125790 2.804240 8 C 2.534472 2.985747 3.224527 3.217438 2.899836 9 H 2.177642 3.518984 2.470085 2.496675 3.806895 10 H 3.504985 4.059717 4.106889 4.103943 3.920214 11 H 2.842485 2.700801 3.601815 3.587925 2.422678 12 C 2.570322 1.507506 2.804240 2.796695 2.117491 13 C 2.985747 2.534472 2.899836 2.906489 3.224528 14 H 3.518985 2.177642 3.806895 3.788581 2.470085 15 H 4.059717 3.504985 3.920214 3.922401 4.106889 16 H 2.700801 2.842485 2.422678 2.441761 3.601815 6 7 8 9 10 6 H 0.000000 7 C 2.796695 0.000000 8 C 2.906489 1.316758 0.000000 9 H 3.788581 1.078497 2.065324 0.000000 10 H 3.922400 2.091301 1.074074 2.400915 0.000000 11 H 2.441761 2.108839 1.074339 3.047706 1.810572 12 C 2.125790 3.924833 4.486598 4.742088 5.560384 13 C 3.217438 4.486598 5.321890 5.083709 6.371567 14 H 2.496675 4.742088 5.083709 5.647726 6.145995 15 H 4.103943 5.560384 6.371567 6.145995 7.428223 16 H 3.587925 4.177562 5.215757 4.566942 6.205494 11 12 13 14 15 11 H 0.000000 12 C 4.177562 0.000000 13 C 5.215757 1.316758 0.000000 14 H 4.566942 1.078497 2.065324 0.000000 15 H 6.205493 2.091301 1.074074 2.400915 0.000000 16 H 5.328615 2.108839 1.074339 3.047706 1.810572 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358570 0.678127 0.007626 2 6 0 0.358570 -0.678127 -0.007626 3 1 0 -0.036740 1.264704 -0.849623 4 1 0 -0.037821 1.238576 0.885247 5 1 0 0.036740 -1.264704 0.849623 6 1 0 0.037821 -1.238576 -0.885247 7 6 0 -1.864583 0.611883 -0.003110 8 6 0 -2.619671 -0.466843 0.003485 9 1 0 -2.340772 1.579464 -0.016747 10 1 0 -3.691952 -0.405102 -0.002445 11 1 0 -2.224742 -1.465960 0.004304 12 6 0 1.864582 -0.611883 0.003110 13 6 0 2.619671 0.466843 -0.003485 14 1 0 2.340772 -1.579464 0.016748 15 1 0 3.691952 0.405102 0.002444 16 1 0 2.224742 1.465960 -0.004304 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4125441 1.6691193 1.4820917 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 217.0695984196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688813628 A.U. after 12 cycles Convg = 0.4129D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004083957 0.004502203 -0.003532233 2 6 -0.004083951 -0.004502197 0.003532236 3 1 0.000342039 -0.001204783 0.000363715 4 1 -0.000964872 -0.001608498 0.001238366 5 1 -0.000342038 0.001204784 -0.000363716 6 1 0.000964866 0.001608490 -0.001238362 7 6 -0.003575172 -0.000298671 0.000915356 8 6 0.000886915 -0.002438590 0.001453829 9 1 0.000410659 -0.000438619 0.001333613 10 1 -0.000468396 0.001094810 -0.001492981 11 1 0.000376445 0.001941408 -0.001172929 12 6 0.003575172 0.000298676 -0.000915356 13 6 -0.000886913 0.002438606 -0.001453819 14 1 -0.000410657 0.000438608 -0.001333622 15 1 0.000468394 -0.001094802 0.001492987 16 1 -0.000376447 -0.001941423 0.001172917 ------------------------------------------------------------------- Cartesian Forces: Max 0.004502203 RMS 0.001934411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002581402 RMS 0.001026051 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.01D-03 DEPred=-1.55D-03 R= 6.50D-01 SS= 1.41D+00 RLast= 9.46D-01 DXNew= 2.4000D+00 2.8369D+00 Trust test= 6.50D-01 RLast= 9.46D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00237 0.00237 0.01267 0.01579 Eigenvalues --- 0.02681 0.02682 0.02686 0.03050 0.03612 Eigenvalues --- 0.03789 0.05197 0.06020 0.09706 0.09851 Eigenvalues --- 0.12950 0.13089 0.16000 0.16000 0.16000 Eigenvalues --- 0.16034 0.16161 0.17452 0.21754 0.21961 Eigenvalues --- 0.22000 0.27227 0.28495 0.28519 0.34903 Eigenvalues --- 0.37087 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37463 0.39603 Eigenvalues --- 0.53930 0.59468 RFO step: Lambda=-3.74869836D-04 EMin= 1.85628942D-03 Quartic linear search produced a step of -0.06845. Iteration 1 RMS(Cart)= 0.01094768 RMS(Int)= 0.00008385 Iteration 2 RMS(Cart)= 0.00008528 RMS(Int)= 0.00002090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89933 -0.00005 0.00073 -0.00092 -0.00019 2.89914 R2 2.05496 -0.00007 -0.00029 0.00006 -0.00023 2.05473 R3 2.05902 -0.00146 -0.00016 -0.00323 -0.00339 2.05563 R4 2.84877 0.00242 0.00091 0.00664 0.00755 2.85632 R5 2.05496 -0.00007 -0.00029 0.00006 -0.00023 2.05473 R6 2.05902 -0.00146 -0.00016 -0.00323 -0.00339 2.05563 R7 2.84877 0.00242 0.00091 0.00664 0.00755 2.85632 R8 2.48831 -0.00139 -0.00038 -0.00084 -0.00122 2.48709 R9 2.03806 -0.00113 -0.00012 -0.00246 -0.00258 2.03549 R10 2.02971 -0.00038 -0.00002 -0.00085 -0.00087 2.02883 R11 2.03021 -0.00100 -0.00010 -0.00226 -0.00237 2.02784 R12 2.48831 -0.00139 -0.00038 -0.00084 -0.00122 2.48709 R13 2.03806 -0.00113 -0.00012 -0.00246 -0.00258 2.03549 R14 2.02971 -0.00038 -0.00002 -0.00085 -0.00087 2.02883 R15 2.03021 -0.00100 -0.00010 -0.00226 -0.00237 2.02784 A1 1.90780 -0.00012 0.00025 -0.00250 -0.00226 1.90554 A2 1.90191 0.00097 -0.00016 0.00534 0.00515 1.90706 A3 2.01312 -0.00148 -0.00105 -0.00520 -0.00626 2.00685 A4 1.84459 0.00058 0.00103 0.00945 0.01048 1.85506 A5 1.88993 0.00070 -0.00025 0.00123 0.00097 1.89090 A6 1.89909 -0.00049 0.00036 -0.00703 -0.00667 1.89242 A7 1.90780 -0.00012 0.00025 -0.00250 -0.00226 1.90554 A8 1.90191 0.00097 -0.00016 0.00534 0.00515 1.90706 A9 2.01312 -0.00148 -0.00105 -0.00520 -0.00626 2.00685 A10 1.84459 0.00058 0.00103 0.00945 0.01048 1.85506 A11 1.88993 0.00070 -0.00025 0.00123 0.00097 1.89090 A12 1.89909 -0.00049 0.00036 -0.00703 -0.00666 1.89242 A13 2.22539 -0.00167 -0.00019 -0.00534 -0.00553 2.21986 A14 1.98423 0.00166 0.00026 0.00706 0.00731 1.99155 A15 2.07356 0.00001 -0.00010 -0.00172 -0.00182 2.07173 A16 2.12394 -0.00122 -0.00050 -0.00570 -0.00626 2.11768 A17 2.15445 -0.00136 -0.00027 -0.00628 -0.00661 2.14784 A18 2.00474 0.00258 0.00078 0.01217 0.01289 2.01763 A19 2.22539 -0.00167 -0.00019 -0.00534 -0.00553 2.21986 A20 1.98423 0.00166 0.00026 0.00706 0.00731 1.99155 A21 2.07356 0.00001 -0.00010 -0.00172 -0.00182 2.07173 A22 2.12394 -0.00122 -0.00050 -0.00570 -0.00626 2.11768 A23 2.15445 -0.00136 -0.00027 -0.00628 -0.00661 2.14784 A24 2.00474 0.00258 0.00078 0.01217 0.01289 2.01763 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.13360 0.00116 0.00128 0.01282 0.01410 -1.11950 D3 1.00772 0.00022 0.00088 0.00404 0.00491 1.01263 D4 1.13360 -0.00116 -0.00128 -0.01282 -0.01410 1.11950 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.00028 -0.00094 -0.00040 -0.00877 -0.00919 -1.00947 D7 -1.00772 -0.00022 -0.00088 -0.00404 -0.00491 -1.01263 D8 1.00028 0.00094 0.00040 0.00877 0.00919 1.00947 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.02615 0.00012 0.01959 -0.03361 -0.01399 0.01216 D11 -3.11654 0.00011 0.01753 -0.04097 -0.02343 -3.13996 D12 2.16956 -0.00052 0.01900 -0.03956 -0.02054 2.14901 D13 -0.97313 -0.00053 0.01694 -0.04692 -0.02998 -1.00311 D14 -2.11667 0.00028 0.02027 -0.03143 -0.01118 -2.12785 D15 1.02383 0.00027 0.01821 -0.03879 -0.02061 1.00322 D16 -0.02615 -0.00012 -0.01959 0.03361 0.01399 -0.01216 D17 3.11654 -0.00011 -0.01753 0.04097 0.02343 3.13996 D18 -2.16956 0.00052 -0.01900 0.03956 0.02054 -2.14901 D19 0.97313 0.00053 -0.01694 0.04692 0.02998 1.00311 D20 2.11667 -0.00028 -0.02027 0.03143 0.01118 2.12785 D21 -1.02383 -0.00027 -0.01821 0.03879 0.02061 -1.00322 D22 3.13835 0.00004 -0.00195 -0.00329 -0.00523 3.13312 D23 -0.01522 0.00059 -0.00081 0.01756 0.01676 0.00154 D24 -0.00210 0.00005 0.00020 0.00439 0.00458 0.00249 D25 3.12752 0.00060 0.00134 0.02524 0.02657 -3.12909 D26 -3.13835 -0.00004 0.00195 0.00329 0.00523 -3.13312 D27 0.01522 -0.00059 0.00081 -0.01756 -0.01676 -0.00154 D28 0.00210 -0.00005 -0.00020 -0.00439 -0.00458 -0.00249 D29 -3.12752 -0.00060 -0.00134 -0.02524 -0.02657 3.12909 Item Value Threshold Converged? Maximum Force 0.002581 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.024149 0.001800 NO RMS Displacement 0.010941 0.001200 NO Predicted change in Energy=-1.925727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636861 0.217896 -0.367916 2 6 0 0.636840 -0.217898 0.367893 3 1 0 -0.541091 -0.026318 -1.423117 4 1 0 -0.730857 1.300207 -0.312574 5 1 0 0.541070 0.026316 1.423094 6 1 0 0.730836 -1.300209 0.312551 7 6 0 -1.915835 -0.399832 0.149068 8 6 0 -2.043458 -1.243453 1.151148 9 1 0 -2.800806 -0.085500 -0.378413 10 1 0 -3.005008 -1.619818 1.445110 11 1 0 -1.211328 -1.593657 1.731173 12 6 0 1.915814 0.399830 -0.149091 13 6 0 2.043437 1.243451 -1.151171 14 1 0 2.800784 0.085498 0.378390 15 1 0 3.004987 1.619816 -1.445133 16 1 0 1.211307 1.593655 -1.731197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534160 0.000000 3 H 1.087318 2.152195 0.000000 4 H 1.087793 2.153665 1.740398 0.000000 5 H 2.152195 1.087318 3.045449 2.500627 0.000000 6 H 2.153665 1.087793 2.500627 3.047866 1.740398 7 C 1.511501 2.568489 2.121603 2.123068 2.800201 8 C 2.534090 2.974769 3.219528 3.214904 2.892413 9 H 2.185135 3.520215 2.490225 2.491828 3.798165 10 H 3.503195 4.048312 4.103274 4.097287 3.909592 11 H 2.831592 2.677120 3.585431 3.575221 2.406268 12 C 2.568489 1.511501 2.800201 2.800405 2.121603 13 C 2.974769 2.534090 2.892413 2.898823 3.219528 14 H 3.520215 2.185135 3.798165 3.798083 2.490225 15 H 4.048312 3.503195 3.909592 3.916806 4.103274 16 H 2.677120 2.831592 2.406268 2.422933 3.585431 6 7 8 9 10 6 H 0.000000 7 C 2.800405 0.000000 8 C 2.898823 1.316111 0.000000 9 H 3.798084 1.077132 2.062520 0.000000 10 H 3.916806 2.086717 1.073612 2.391875 0.000000 11 H 2.422933 2.103475 1.073085 3.041600 1.816536 12 C 2.123068 3.925543 4.479602 4.747066 5.552922 13 C 3.214904 4.479602 5.309244 5.082317 6.358127 14 H 2.491828 4.747066 5.082317 5.655069 6.144365 15 H 4.097287 5.552922 6.358127 6.144365 7.414093 16 H 3.575221 4.157933 5.191396 4.554847 6.180020 11 12 13 14 15 11 H 0.000000 12 C 4.157933 0.000000 13 C 5.191396 1.316111 0.000000 14 H 4.554847 1.077132 2.062520 0.000000 15 H 6.180020 2.086717 1.073612 2.391875 0.000000 16 H 5.293026 2.103475 1.073085 3.041600 1.816536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354621 -0.680181 -0.003172 2 6 0 0.354621 0.680181 0.003172 3 1 0 -0.034143 -1.254151 0.862919 4 1 0 -0.039174 -1.245359 -0.877450 5 1 0 0.034143 1.254151 -0.862919 6 1 0 0.039174 1.245359 0.877450 7 6 0 -1.864612 -0.612932 0.003023 8 6 0 -2.612704 0.469888 0.000320 9 1 0 -2.347884 -1.575560 0.000064 10 1 0 -3.684527 0.407984 -0.002450 11 1 0 -2.205557 1.462697 -0.008298 12 6 0 1.864612 0.612932 -0.003023 13 6 0 2.612704 -0.469888 -0.000320 14 1 0 2.347884 1.575560 -0.000065 15 1 0 3.684527 -0.407984 0.002450 16 1 0 2.205557 -1.462697 0.008298 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3806064 1.6754213 1.4866573 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 217.2066289487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689029178 A.U. after 12 cycles Convg = 0.5696D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001282563 0.001380357 -0.002110685 2 6 -0.001282564 -0.001380357 0.002110684 3 1 -0.000094853 -0.000393930 0.000291673 4 1 -0.000092205 -0.000609838 0.000559884 5 1 0.000094854 0.000393931 -0.000291673 6 1 0.000092203 0.000609837 -0.000559881 7 6 -0.001297004 0.000541126 0.000619715 8 6 0.000181791 -0.000518308 0.001603764 9 1 0.000242564 -0.000428328 -0.000210975 10 1 -0.000130955 0.000176590 -0.000626143 11 1 0.000163260 0.000070490 -0.000763045 12 6 0.001297006 -0.000541128 -0.000619716 13 6 -0.000181791 0.000518315 -0.001603759 14 1 -0.000242564 0.000428326 0.000210972 15 1 0.000130954 -0.000176589 0.000626144 16 1 -0.000163258 -0.000070495 0.000763041 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110685 RMS 0.000804217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000989012 RMS 0.000343808 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.16D-04 DEPred=-1.93D-04 R= 1.12D+00 SS= 1.41D+00 RLast= 9.60D-02 DXNew= 4.0363D+00 2.8786D-01 Trust test= 1.12D+00 RLast= 9.60D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00237 0.00237 0.01262 0.01612 Eigenvalues --- 0.02681 0.02682 0.02706 0.03578 0.03670 Eigenvalues --- 0.04241 0.05209 0.05233 0.09638 0.09768 Eigenvalues --- 0.13040 0.13124 0.14316 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.16395 0.21781 0.21976 Eigenvalues --- 0.22000 0.24621 0.28284 0.28519 0.34745 Eigenvalues --- 0.36643 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37453 0.39532 Eigenvalues --- 0.53930 0.60117 RFO step: Lambda=-8.43243702D-05 EMin= 1.87528403D-03 Quartic linear search produced a step of 0.13843. Iteration 1 RMS(Cart)= 0.00404078 RMS(Int)= 0.00002492 Iteration 2 RMS(Cart)= 0.00003184 RMS(Int)= 0.00001199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89914 0.00016 -0.00003 0.00097 0.00094 2.90008 R2 2.05473 -0.00020 -0.00003 -0.00099 -0.00102 2.05372 R3 2.05563 -0.00057 -0.00047 -0.00183 -0.00230 2.05333 R4 2.85632 0.00099 0.00104 0.00460 0.00565 2.86197 R5 2.05473 -0.00020 -0.00003 -0.00099 -0.00102 2.05372 R6 2.05563 -0.00057 -0.00047 -0.00183 -0.00230 2.05333 R7 2.85632 0.00099 0.00104 0.00460 0.00565 2.86197 R8 2.48709 0.00032 -0.00017 0.00197 0.00180 2.48889 R9 2.03549 -0.00022 -0.00036 -0.00058 -0.00094 2.03454 R10 2.02883 -0.00012 -0.00012 -0.00035 -0.00047 2.02837 R11 2.02784 -0.00031 -0.00033 -0.00085 -0.00118 2.02666 R12 2.48709 0.00032 -0.00017 0.00197 0.00180 2.48889 R13 2.03549 -0.00022 -0.00036 -0.00058 -0.00094 2.03454 R14 2.02883 -0.00012 -0.00012 -0.00035 -0.00047 2.02837 R15 2.02784 -0.00031 -0.00033 -0.00085 -0.00118 2.02666 A1 1.90554 0.00016 -0.00031 0.00064 0.00032 1.90586 A2 1.90706 0.00004 0.00071 -0.00046 0.00024 1.90731 A3 2.00685 -0.00047 -0.00087 -0.00311 -0.00398 2.00287 A4 1.85506 0.00025 0.00145 0.00485 0.00630 1.86136 A5 1.89090 0.00006 0.00013 -0.00064 -0.00051 1.89040 A6 1.89242 0.00000 -0.00092 -0.00064 -0.00157 1.89086 A7 1.90554 0.00016 -0.00031 0.00064 0.00032 1.90586 A8 1.90706 0.00004 0.00071 -0.00046 0.00024 1.90731 A9 2.00685 -0.00047 -0.00087 -0.00311 -0.00398 2.00287 A10 1.85506 0.00025 0.00145 0.00485 0.00630 1.86136 A11 1.89090 0.00006 0.00013 -0.00064 -0.00051 1.89040 A12 1.89242 0.00000 -0.00092 -0.00064 -0.00157 1.89086 A13 2.21986 -0.00033 -0.00077 -0.00169 -0.00248 2.21738 A14 1.99155 0.00015 0.00101 0.00097 0.00196 1.99351 A15 2.07173 0.00018 -0.00025 0.00083 0.00056 2.07230 A16 2.11768 -0.00044 -0.00087 -0.00268 -0.00357 2.11411 A17 2.14784 -0.00035 -0.00092 -0.00211 -0.00306 2.14478 A18 2.01763 0.00079 0.00178 0.00492 0.00667 2.02429 A19 2.21986 -0.00033 -0.00077 -0.00169 -0.00248 2.21738 A20 1.99155 0.00015 0.00101 0.00097 0.00196 1.99351 A21 2.07173 0.00018 -0.00025 0.00083 0.00056 2.07230 A22 2.11768 -0.00044 -0.00087 -0.00268 -0.00357 2.11411 A23 2.14784 -0.00035 -0.00092 -0.00211 -0.00306 2.14478 A24 2.01763 0.00079 0.00178 0.00492 0.00667 2.02429 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.11950 0.00041 0.00195 0.00590 0.00785 -1.11164 D3 1.01263 0.00012 0.00068 0.00252 0.00320 1.01582 D4 1.11950 -0.00041 -0.00195 -0.00590 -0.00786 1.11164 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00947 -0.00029 -0.00127 -0.00338 -0.00466 -1.01413 D7 -1.01263 -0.00012 -0.00068 -0.00252 -0.00320 -1.01582 D8 1.00947 0.00029 0.00127 0.00338 0.00466 1.01413 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.01216 -0.00023 -0.00194 -0.00235 -0.00428 0.00788 D11 -3.13996 0.00007 -0.00324 0.01077 0.00753 -3.13243 D12 2.14901 -0.00029 -0.00284 -0.00414 -0.00698 2.14204 D13 -1.00311 0.00001 -0.00415 0.00898 0.00483 -0.99828 D14 -2.12785 0.00003 -0.00155 0.00090 -0.00066 -2.12850 D15 1.00322 0.00033 -0.00285 0.01401 0.01115 1.01437 D16 -0.01216 0.00023 0.00194 0.00235 0.00428 -0.00788 D17 3.13996 -0.00007 0.00324 -0.01077 -0.00753 3.13243 D18 -2.14901 0.00029 0.00284 0.00414 0.00698 -2.14204 D19 1.00311 -0.00001 0.00415 -0.00898 -0.00483 0.99828 D20 2.12785 -0.00003 0.00155 -0.00090 0.00066 2.12850 D21 -1.00322 -0.00033 0.00285 -0.01401 -0.01115 -1.01437 D22 3.13312 0.00037 -0.00072 0.01178 0.01106 -3.13901 D23 0.00154 -0.00022 0.00232 -0.00461 -0.00229 -0.00075 D24 0.00249 0.00006 0.00063 -0.00187 -0.00123 0.00125 D25 -3.12909 -0.00053 0.00368 -0.01826 -0.01458 3.13951 D26 -3.13312 -0.00037 0.00072 -0.01178 -0.01106 3.13901 D27 -0.00154 0.00022 -0.00232 0.00461 0.00229 0.00075 D28 -0.00249 -0.00006 -0.00063 0.00187 0.00123 -0.00125 D29 3.12909 0.00053 -0.00368 0.01826 0.01458 -3.13951 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.010112 0.001800 NO RMS Displacement 0.004056 0.001200 NO Predicted change in Energy=-4.547496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635359 0.220057 -0.369741 2 6 0 0.635338 -0.220059 0.369718 3 1 0 -0.540231 -0.029248 -1.423254 4 1 0 -0.727350 1.301231 -0.312774 5 1 0 0.540210 0.029246 1.423231 6 1 0 0.727328 -1.301233 0.312751 7 6 0 -1.917474 -0.395340 0.150979 8 6 0 -2.041995 -1.240383 1.153504 9 1 0 -2.802357 -0.087628 -0.379527 10 1 0 -3.003160 -1.621019 1.442278 11 1 0 -1.206017 -1.592193 1.725822 12 6 0 1.917453 0.395338 -0.151002 13 6 0 2.041974 1.240381 -1.153527 14 1 0 2.802336 0.087626 0.379504 15 1 0 3.003139 1.621016 -1.442301 16 1 0 1.205996 1.592191 -1.725845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534658 0.000000 3 H 1.086780 2.152468 0.000000 4 H 1.086574 2.153378 1.743087 0.000000 5 H 2.152468 1.086780 3.045201 2.497672 0.000000 6 H 2.153378 1.086574 2.497672 3.046340 1.743087 7 C 1.514490 2.568155 2.123447 2.123632 2.799841 8 C 2.536097 2.970436 3.218979 3.215286 2.890068 9 H 2.188755 3.520889 2.491985 2.497808 3.799520 10 H 3.504205 4.043729 4.100125 4.098666 3.908863 11 H 2.828655 2.666901 3.578093 3.571680 2.402069 12 C 2.568155 1.514490 2.799841 2.800320 2.123447 13 C 2.970437 2.536097 2.890068 2.894775 3.218979 14 H 3.520889 2.188755 3.799520 3.796151 2.491985 15 H 4.043729 3.504205 3.908863 3.910836 4.100125 16 H 2.666901 2.828655 2.402069 2.412313 3.578093 6 7 8 9 10 6 H 0.000000 7 C 2.800320 0.000000 8 C 2.894775 1.317065 0.000000 9 H 3.796152 1.076635 2.063294 0.000000 10 H 3.910836 2.085295 1.073365 2.389682 0.000000 11 H 2.412313 2.102084 1.072463 3.040479 1.819602 12 C 2.123632 3.927216 4.478230 4.749957 5.551276 13 C 3.215286 4.478230 5.306165 5.082345 6.354462 14 H 2.497808 4.749957 5.082345 5.658572 6.144326 15 H 4.098666 5.551276 6.354462 6.144326 7.409941 16 H 3.571680 4.150760 5.183008 4.549864 6.170796 11 12 13 14 15 11 H 0.000000 12 C 4.150760 0.000000 13 C 5.183008 1.317065 0.000000 14 H 4.549864 1.076635 2.063294 0.000000 15 H 6.170796 2.085295 1.073365 2.389682 0.000000 16 H 5.279405 2.102084 1.072463 3.040479 1.819602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352133 0.681754 0.002683 2 6 0 0.352133 -0.681754 -0.002683 3 1 0 -0.033984 1.251719 -0.866231 4 1 0 -0.036960 1.244922 0.876840 5 1 0 0.033984 -1.251719 0.866231 6 1 0 0.036960 -1.244922 -0.876840 7 6 0 -1.865109 0.614106 -0.000518 8 6 0 -2.610850 -0.471495 0.001016 9 1 0 -2.350190 1.575257 -0.005708 10 1 0 -3.682362 -0.408652 -0.003953 11 1 0 -2.198249 -1.461407 0.004197 12 6 0 1.865109 -0.614106 0.000519 13 6 0 2.610850 0.471495 -0.001016 14 1 0 2.350190 -1.575257 0.005708 15 1 0 3.682362 0.408652 0.003953 16 1 0 2.198249 1.461407 -0.004197 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3527843 1.6770722 1.4875602 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 217.1801069693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689066568 A.U. after 13 cycles Convg = 0.2085D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212326 -0.000295142 -0.000213934 2 6 0.000212327 0.000295144 0.000213935 3 1 -0.000140405 -0.000055924 0.000032532 4 1 0.000012848 0.000104436 0.000105866 5 1 0.000140405 0.000055924 -0.000032531 6 1 -0.000012846 -0.000104434 -0.000105867 7 6 0.000195538 -0.000571096 0.000565998 8 6 0.000094447 0.000300274 -0.000755710 9 1 0.000006609 0.000169701 -0.000077225 10 1 -0.000024335 0.000080905 0.000098897 11 1 -0.000035373 0.000025125 0.000086642 12 6 -0.000195538 0.000571089 -0.000566001 13 6 -0.000094447 -0.000300278 0.000755707 14 1 -0.000006609 -0.000169700 0.000077227 15 1 0.000024335 -0.000080903 -0.000098895 16 1 0.000035372 -0.000025123 -0.000086640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755710 RMS 0.000261420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000697977 RMS 0.000156617 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -3.74D-05 DEPred=-4.55D-05 R= 8.22D-01 SS= 1.41D+00 RLast= 4.21D-02 DXNew= 4.0363D+00 1.2635D-01 Trust test= 8.22D-01 RLast= 4.21D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.00237 0.00237 0.01261 0.01628 Eigenvalues --- 0.02681 0.02681 0.02732 0.03705 0.03707 Eigenvalues --- 0.04341 0.04916 0.05218 0.09593 0.09704 Eigenvalues --- 0.13008 0.13043 0.14728 0.16000 0.16000 Eigenvalues --- 0.16000 0.16044 0.16802 0.21841 0.21986 Eigenvalues --- 0.22000 0.25779 0.28461 0.28519 0.34888 Eigenvalues --- 0.36720 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37566 0.39482 Eigenvalues --- 0.53930 0.60685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.17396513D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84975 0.15025 Iteration 1 RMS(Cart)= 0.00616458 RMS(Int)= 0.00001930 Iteration 2 RMS(Cart)= 0.00002446 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90008 0.00009 -0.00014 0.00031 0.00016 2.90025 R2 2.05372 -0.00003 0.00015 -0.00012 0.00003 2.05375 R3 2.05333 0.00011 0.00035 -0.00013 0.00022 2.05355 R4 2.86197 -0.00023 -0.00085 0.00020 -0.00065 2.86133 R5 2.05372 -0.00003 0.00015 -0.00012 0.00003 2.05375 R6 2.05333 0.00011 0.00035 -0.00013 0.00022 2.05355 R7 2.86197 -0.00023 -0.00085 0.00020 -0.00065 2.86133 R8 2.48889 -0.00070 -0.00027 -0.00100 -0.00127 2.48762 R9 2.03454 0.00008 0.00014 0.00005 0.00019 2.03473 R10 2.02837 0.00002 0.00007 -0.00003 0.00004 2.02841 R11 2.02666 0.00001 0.00018 -0.00018 0.00000 2.02666 R12 2.48889 -0.00070 -0.00027 -0.00100 -0.00127 2.48762 R13 2.03454 0.00008 0.00014 0.00005 0.00019 2.03473 R14 2.02837 0.00002 0.00007 -0.00003 0.00004 2.02841 R15 2.02666 0.00001 0.00018 -0.00018 0.00000 2.02666 A1 1.90586 0.00010 -0.00005 0.00127 0.00122 1.90708 A2 1.90731 -0.00014 -0.00004 -0.00104 -0.00108 1.90623 A3 2.00287 0.00017 0.00060 -0.00031 0.00029 2.00316 A4 1.86136 0.00006 -0.00095 0.00203 0.00109 1.86245 A5 1.89040 -0.00016 0.00008 -0.00068 -0.00060 1.88980 A6 1.89086 -0.00003 0.00024 -0.00109 -0.00086 1.89000 A7 1.90586 0.00010 -0.00005 0.00127 0.00122 1.90708 A8 1.90731 -0.00014 -0.00004 -0.00104 -0.00108 1.90623 A9 2.00287 0.00017 0.00060 -0.00031 0.00029 2.00316 A10 1.86136 0.00006 -0.00095 0.00203 0.00109 1.86245 A11 1.89040 -0.00016 0.00008 -0.00068 -0.00060 1.88980 A12 1.89086 -0.00003 0.00024 -0.00109 -0.00086 1.89000 A13 2.21738 0.00021 0.00037 0.00055 0.00093 2.21831 A14 1.99351 -0.00026 -0.00030 -0.00113 -0.00143 1.99208 A15 2.07230 0.00004 -0.00008 0.00058 0.00050 2.07279 A16 2.11411 -0.00001 0.00054 -0.00074 -0.00020 2.11391 A17 2.14478 0.00006 0.00046 -0.00022 0.00024 2.14501 A18 2.02429 -0.00005 -0.00100 0.00097 -0.00003 2.02426 A19 2.21738 0.00021 0.00037 0.00055 0.00093 2.21831 A20 1.99351 -0.00026 -0.00030 -0.00113 -0.00143 1.99208 A21 2.07230 0.00004 -0.00008 0.00058 0.00050 2.07279 A22 2.11411 -0.00001 0.00054 -0.00074 -0.00020 2.11391 A23 2.14478 0.00006 0.00046 -0.00022 0.00024 2.14501 A24 2.02429 -0.00005 -0.00100 0.00097 -0.00003 2.02426 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.11164 0.00005 -0.00118 0.00256 0.00138 -1.11026 D3 1.01582 0.00002 -0.00048 0.00013 -0.00035 1.01547 D4 1.11164 -0.00005 0.00118 -0.00256 -0.00138 1.11026 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.01413 -0.00002 0.00070 -0.00243 -0.00173 -1.01586 D7 -1.01582 -0.00002 0.00048 -0.00013 0.00035 -1.01547 D8 1.01413 0.00002 -0.00070 0.00243 0.00173 1.01586 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00788 -0.00006 0.00064 -0.01268 -0.01204 -0.00416 D11 -3.13243 -0.00011 -0.00113 -0.01269 -0.01382 3.13693 D12 2.14204 0.00005 0.00105 -0.01176 -0.01071 2.13133 D13 -0.99828 0.00000 -0.00073 -0.01176 -0.01249 -1.01076 D14 -2.12850 0.00002 0.00010 -0.01029 -0.01019 -2.13870 D15 1.01437 -0.00003 -0.00168 -0.01030 -0.01197 1.00240 D16 -0.00788 0.00006 -0.00064 0.01268 0.01204 0.00416 D17 3.13243 0.00011 0.00113 0.01269 0.01382 -3.13693 D18 -2.14204 -0.00005 -0.00105 0.01176 0.01071 -2.13133 D19 0.99828 0.00000 0.00073 0.01176 0.01249 1.01076 D20 2.12850 -0.00002 -0.00010 0.01029 0.01019 2.13870 D21 -1.01437 0.00003 0.00168 0.01030 0.01197 -1.00240 D22 -3.13901 -0.00014 -0.00166 -0.00233 -0.00399 3.14018 D23 -0.00075 0.00004 0.00034 0.00021 0.00055 -0.00020 D24 0.00125 -0.00008 0.00019 -0.00233 -0.00214 -0.00089 D25 3.13951 0.00009 0.00219 0.00021 0.00240 -3.14127 D26 3.13901 0.00014 0.00166 0.00233 0.00399 -3.14018 D27 0.00075 -0.00004 -0.00034 -0.00021 -0.00055 0.00020 D28 -0.00125 0.00008 -0.00019 0.00233 0.00214 0.00089 D29 -3.13951 -0.00009 -0.00219 -0.00021 -0.00240 3.14127 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.017822 0.001800 NO RMS Displacement 0.006166 0.001200 NO Predicted change in Energy=-5.179898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635292 0.216909 -0.371801 2 6 0 0.635271 -0.216911 0.371778 3 1 0 -0.540069 -0.038679 -1.423816 4 1 0 -0.728340 1.298377 -0.320178 5 1 0 0.540048 0.038676 1.423792 6 1 0 0.728319 -1.298379 0.320155 7 6 0 -1.917193 -0.395814 0.151596 8 6 0 -2.041897 -1.243419 1.151045 9 1 0 -2.802453 -0.081097 -0.374354 10 1 0 -3.004166 -1.618356 1.443652 11 1 0 -1.205765 -1.600274 1.720002 12 6 0 1.917172 0.395812 -0.151619 13 6 0 2.041875 1.243417 -1.151068 14 1 0 2.802432 0.081095 0.374331 15 1 0 3.004145 1.618354 -1.443675 16 1 0 1.205744 1.600271 -1.720025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534745 0.000000 3 H 1.086796 2.153450 0.000000 4 H 1.086690 2.152751 1.743898 0.000000 5 H 2.153450 1.086796 3.046557 2.497416 0.000000 6 H 2.152751 1.086690 2.497416 3.045492 1.743898 7 C 1.514148 2.568182 2.122719 2.122787 2.800946 8 C 2.535775 2.971229 3.215088 3.217243 2.895617 9 H 2.187556 3.520384 2.494303 2.491552 3.797366 10 H 3.503660 4.044559 4.097502 4.098513 3.912493 11 H 2.828999 2.668485 3.572859 3.576652 2.412833 12 C 2.568182 1.514148 2.800946 2.800316 2.122719 13 C 2.971229 2.535775 2.895617 2.892662 3.215088 14 H 3.520384 2.187556 3.797366 3.798745 2.494303 15 H 4.044559 3.503660 3.912493 3.911019 4.097502 16 H 2.668485 2.828999 2.412833 2.406532 3.572859 6 7 8 9 10 6 H 0.000000 7 C 2.800316 0.000000 8 C 2.892662 1.316391 0.000000 9 H 3.798745 1.076733 2.063075 0.000000 10 H 3.911019 2.084593 1.073386 2.389351 0.000000 11 H 2.406532 2.101607 1.072461 3.040335 1.819599 12 C 2.122787 3.926954 4.478642 4.748886 5.551696 13 C 3.217243 4.478642 5.306720 5.081844 6.354908 14 H 2.491552 4.748886 5.081844 5.656993 6.143953 15 H 4.098513 5.551696 6.354908 6.143953 7.410313 16 H 3.576652 4.152115 5.184283 4.550107 6.171852 11 12 13 14 15 11 H 0.000000 12 C 4.152115 0.000000 13 C 5.184283 1.316391 0.000000 14 H 4.550107 1.076733 2.063075 0.000000 15 H 6.171852 2.084593 1.073386 2.389351 0.000000 16 H 5.281350 2.101607 1.072461 3.040335 1.819599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352604 -0.681564 0.001408 2 6 0 0.352604 0.681564 -0.001408 3 1 0 -0.037874 -1.246354 0.874954 4 1 0 -0.035883 -1.249965 -0.868939 5 1 0 0.037874 1.246354 -0.874954 6 1 0 0.035883 1.249965 0.868939 7 6 0 -1.865214 -0.613366 -0.000313 8 6 0 -2.611173 0.471268 0.000481 9 1 0 -2.349335 -1.575122 -0.002890 10 1 0 -3.682667 0.407610 -0.002209 11 1 0 -2.199353 1.461506 0.002703 12 6 0 1.865214 0.613366 0.000313 13 6 0 2.611173 -0.471268 -0.000481 14 1 0 2.349335 1.575122 0.002890 15 1 0 3.682667 -0.407610 0.002209 16 1 0 2.199353 -1.461506 -0.002703 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614944 1.6766995 1.4874389 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 217.1965042715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689069894 A.U. after 13 cycles Convg = 0.2082D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098811 -0.000022836 0.000076219 2 6 0.000098811 0.000022833 -0.000076221 3 1 0.000079733 0.000057296 0.000036826 4 1 -0.000049466 0.000017937 -0.000053328 5 1 -0.000079731 -0.000057295 -0.000036826 6 1 0.000049464 -0.000017937 0.000053329 7 6 0.000051815 0.000130879 -0.000033999 8 6 -0.000058301 0.000026212 0.000106524 9 1 -0.000014343 0.000013849 -0.000045695 10 1 0.000018175 -0.000089320 -0.000001472 11 1 -0.000003011 -0.000036684 0.000036871 12 6 -0.000051815 -0.000130875 0.000034003 13 6 0.000058301 -0.000026211 -0.000106523 14 1 0.000014343 -0.000013850 0.000045694 15 1 -0.000018175 0.000089318 0.000001471 16 1 0.000003011 0.000036683 -0.000036871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130879 RMS 0.000058671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000176093 RMS 0.000050907 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.33D-06 DEPred=-5.18D-06 R= 6.42D-01 SS= 1.41D+00 RLast= 4.23D-02 DXNew= 4.0363D+00 1.2698D-01 Trust test= 6.42D-01 RLast= 4.23D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00237 0.00237 0.01262 0.01633 Eigenvalues --- 0.02681 0.02681 0.02928 0.03708 0.03795 Eigenvalues --- 0.04549 0.04952 0.05218 0.09595 0.09709 Eigenvalues --- 0.13008 0.14304 0.14725 0.16000 0.16000 Eigenvalues --- 0.16000 0.16051 0.16377 0.21747 0.21989 Eigenvalues --- 0.22000 0.25659 0.28364 0.28519 0.34793 Eigenvalues --- 0.36722 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37356 0.39302 Eigenvalues --- 0.53930 0.62326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.15960440D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68088 0.27101 0.04811 Iteration 1 RMS(Cart)= 0.00213774 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90025 0.00003 -0.00010 0.00019 0.00009 2.90033 R2 2.05375 -0.00004 0.00004 -0.00013 -0.00009 2.05365 R3 2.05355 0.00002 0.00004 0.00005 0.00009 2.05364 R4 2.86133 0.00001 -0.00007 -0.00007 -0.00014 2.86119 R5 2.05375 -0.00004 0.00004 -0.00013 -0.00009 2.05365 R6 2.05355 0.00002 0.00004 0.00005 0.00009 2.05364 R7 2.86133 0.00001 -0.00007 -0.00007 -0.00014 2.86119 R8 2.48762 0.00018 0.00032 -0.00011 0.00021 2.48783 R9 2.03473 0.00004 -0.00001 0.00012 0.00010 2.03483 R10 2.02841 0.00001 0.00001 0.00003 0.00004 2.02845 R11 2.02666 0.00003 0.00006 0.00004 0.00010 2.02676 R12 2.48762 0.00018 0.00032 -0.00011 0.00021 2.48783 R13 2.03473 0.00004 -0.00001 0.00012 0.00010 2.03483 R14 2.02841 0.00001 0.00001 0.00003 0.00004 2.02845 R15 2.02666 0.00003 0.00006 0.00004 0.00010 2.02676 A1 1.90708 -0.00009 -0.00041 -0.00009 -0.00050 1.90658 A2 1.90623 0.00007 0.00033 0.00005 0.00038 1.90661 A3 2.00316 0.00003 0.00010 0.00012 0.00022 2.00338 A4 1.86245 -0.00002 -0.00065 0.00014 -0.00051 1.86194 A5 1.88980 0.00007 0.00022 0.00014 0.00035 1.89015 A6 1.89000 -0.00006 0.00035 -0.00035 0.00000 1.89000 A7 1.90708 -0.00009 -0.00041 -0.00009 -0.00050 1.90658 A8 1.90623 0.00007 0.00033 0.00005 0.00038 1.90661 A9 2.00316 0.00003 0.00010 0.00012 0.00022 2.00338 A10 1.86245 -0.00002 -0.00065 0.00014 -0.00051 1.86194 A11 1.88980 0.00007 0.00022 0.00014 0.00035 1.89015 A12 1.89000 -0.00006 0.00035 -0.00035 0.00000 1.89000 A13 2.21831 0.00004 -0.00018 0.00029 0.00011 2.21842 A14 1.99208 -0.00005 0.00036 -0.00055 -0.00019 1.99189 A15 2.07279 0.00001 -0.00019 0.00027 0.00008 2.07287 A16 2.11391 0.00005 0.00024 0.00007 0.00030 2.11421 A17 2.14501 0.00002 0.00007 0.00009 0.00016 2.14518 A18 2.02426 -0.00007 -0.00031 -0.00016 -0.00047 2.02379 A19 2.21831 0.00004 -0.00018 0.00029 0.00011 2.21842 A20 1.99208 -0.00005 0.00036 -0.00055 -0.00019 1.99189 A21 2.07279 0.00001 -0.00019 0.00027 0.00008 2.07287 A22 2.11391 0.00005 0.00024 0.00007 0.00030 2.11421 A23 2.14501 0.00002 0.00007 0.00009 0.00016 2.14518 A24 2.02426 -0.00007 -0.00031 -0.00016 -0.00047 2.02379 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.11026 -0.00004 -0.00082 0.00014 -0.00068 -1.11094 D3 1.01547 -0.00004 -0.00004 -0.00019 -0.00023 1.01524 D4 1.11026 0.00004 0.00082 -0.00014 0.00068 1.11094 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01586 0.00000 0.00078 -0.00034 0.00044 -1.01542 D7 -1.01547 0.00004 0.00004 0.00019 0.00023 -1.01524 D8 1.01586 0.00000 -0.00078 0.00034 -0.00044 1.01542 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00416 0.00004 0.00405 -0.00019 0.00385 -0.00031 D11 3.13693 0.00006 0.00405 0.00040 0.00445 3.14138 D12 2.13133 -0.00001 0.00375 -0.00013 0.00363 2.13495 D13 -1.01076 0.00001 0.00375 0.00047 0.00422 -1.00654 D14 -2.13870 -0.00003 0.00328 -0.00007 0.00321 -2.13549 D15 1.00240 -0.00001 0.00328 0.00052 0.00381 1.00621 D16 0.00416 -0.00004 -0.00405 0.00019 -0.00385 0.00031 D17 -3.13693 -0.00006 -0.00405 -0.00040 -0.00445 -3.14138 D18 -2.13133 0.00001 -0.00375 0.00013 -0.00363 -2.13495 D19 1.01076 -0.00001 -0.00375 -0.00047 -0.00422 1.00654 D20 2.13870 0.00003 -0.00328 0.00007 -0.00321 2.13549 D21 -1.00240 0.00001 -0.00328 -0.00052 -0.00381 -1.00621 D22 3.14018 0.00007 0.00074 0.00082 0.00156 -3.14145 D23 -0.00020 0.00001 -0.00007 0.00052 0.00045 0.00025 D24 -0.00089 0.00005 0.00074 0.00019 0.00094 0.00005 D25 -3.14127 -0.00001 -0.00006 -0.00011 -0.00017 -3.14144 D26 -3.14018 -0.00007 -0.00074 -0.00082 -0.00156 3.14145 D27 0.00020 -0.00001 0.00007 -0.00052 -0.00045 -0.00025 D28 0.00089 -0.00005 -0.00074 -0.00019 -0.00094 -0.00005 D29 3.14127 0.00001 0.00006 0.00011 0.00017 3.14144 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.005951 0.001800 NO RMS Displacement 0.002138 0.001200 NO Predicted change in Energy=-7.846578D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635530 0.217757 -0.370946 2 6 0 0.635509 -0.217759 0.370923 3 1 0 -0.540392 -0.035529 -1.423473 4 1 0 -0.728603 1.299185 -0.317516 5 1 0 0.540371 0.035527 1.423450 6 1 0 0.728582 -1.299187 0.317493 7 6 0 -1.917251 -0.395836 0.151660 8 6 0 -2.042253 -1.242591 1.151938 9 1 0 -2.802150 -0.083002 -0.376126 10 1 0 -3.004195 -1.619525 1.443126 11 1 0 -1.206532 -1.597756 1.722650 12 6 0 1.917230 0.395834 -0.151683 13 6 0 2.042231 1.242588 -1.151961 14 1 0 2.802129 0.083000 0.376103 15 1 0 3.004174 1.619523 -1.443149 16 1 0 1.206511 1.597754 -1.722673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534791 0.000000 3 H 1.086747 2.153093 0.000000 4 H 1.086740 2.153107 1.743567 0.000000 5 H 2.153093 1.086747 3.045993 2.497617 0.000000 6 H 2.153107 1.086740 2.497617 3.046007 1.743567 7 C 1.514075 2.568340 2.122877 2.122759 2.800612 8 C 2.535875 2.971644 3.216415 3.216457 2.894348 9 H 2.187402 3.520475 2.492938 2.492684 3.798022 10 H 3.503860 4.044998 4.098385 4.098420 3.911973 11 H 2.829360 2.669208 3.575247 3.575326 2.410146 12 C 2.568340 1.514075 2.800612 2.800710 2.122877 13 C 2.971644 2.535875 2.894348 2.894309 3.216415 14 H 3.520475 2.187402 3.798022 3.798194 2.492938 15 H 4.044998 3.503860 3.911973 3.911942 4.098385 16 H 2.669208 2.829360 2.410146 2.410036 3.575247 6 7 8 9 10 6 H 0.000000 7 C 2.800710 0.000000 8 C 2.894309 1.316501 0.000000 9 H 3.798194 1.076787 2.063266 0.000000 10 H 3.911942 2.084885 1.073407 2.389853 0.000000 11 H 2.410036 2.101843 1.072513 3.040614 1.819396 12 C 2.122759 3.927085 4.478991 4.748916 5.552072 13 C 3.216457 4.478991 5.307267 5.082042 6.355517 14 H 2.492684 4.748916 5.082042 5.656974 6.144146 15 H 4.098420 5.552072 6.355517 6.144146 7.410972 16 H 3.575326 4.152760 5.185114 4.550549 6.172780 11 12 13 14 15 11 H 0.000000 12 C 4.152760 0.000000 13 C 5.185114 1.316501 0.000000 14 H 4.550549 1.076787 2.063266 0.000000 15 H 6.172780 2.084885 1.073407 2.389853 0.000000 16 H 5.282453 2.101843 1.072513 3.040614 1.819396 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352727 0.681527 -0.000081 2 6 0 0.352727 -0.681527 0.000081 3 1 0 -0.036789 1.248153 -0.871940 4 1 0 -0.036806 1.248379 0.871628 5 1 0 0.036789 -1.248153 0.871940 6 1 0 0.036806 -1.248379 -0.871627 7 6 0 -1.865269 0.613410 0.000052 8 6 0 -2.611464 -0.471195 -0.000035 9 1 0 -2.349183 1.575333 0.000142 10 1 0 -3.682991 -0.407684 -0.000060 11 1 0 -2.199944 -1.461616 0.000010 12 6 0 1.865269 -0.613410 -0.000052 13 6 0 2.611464 0.471195 0.000035 14 1 0 2.349183 -1.575333 -0.000142 15 1 0 3.682991 0.407684 0.000060 16 1 0 2.199944 1.461616 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614107 1.6764170 1.4872040 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 217.1857930229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689070660 A.U. after 13 cycles Convg = 0.2067D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004397 0.000014677 0.000006474 2 6 -0.000004398 -0.000014678 -0.000006474 3 1 -0.000007622 -0.000001935 0.000004999 4 1 0.000009026 0.000003470 -0.000003301 5 1 0.000007622 0.000001936 -0.000004998 6 1 -0.000009026 -0.000003470 0.000003300 7 6 -0.000001071 -0.000025923 -0.000001661 8 6 -0.000009749 0.000010368 0.000003986 9 1 0.000002049 -0.000002616 -0.000002423 10 1 0.000000343 0.000003198 0.000003087 11 1 0.000002271 -0.000004722 -0.000008659 12 6 0.000001072 0.000025922 0.000001660 13 6 0.000009749 -0.000010369 -0.000003987 14 1 -0.000002049 0.000002617 0.000002424 15 1 -0.000000343 -0.000003198 -0.000003087 16 1 -0.000002271 0.000004723 0.000008659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025923 RMS 0.000007910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011237 RMS 0.000004904 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -7.65D-07 DEPred=-7.85D-07 R= 9.75D-01 Trust test= 9.75D-01 RLast= 1.39D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00237 0.01262 0.01649 Eigenvalues --- 0.02681 0.02681 0.03141 0.03705 0.03754 Eigenvalues --- 0.04557 0.04922 0.05218 0.09597 0.09713 Eigenvalues --- 0.13010 0.14767 0.15206 0.15946 0.16000 Eigenvalues --- 0.16000 0.16000 0.16198 0.21635 0.21988 Eigenvalues --- 0.22000 0.25669 0.28401 0.28519 0.34608 Eigenvalues --- 0.36724 0.37177 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37246 0.39213 Eigenvalues --- 0.53930 0.62539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.99758784D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90096 0.06578 0.02860 0.00466 Iteration 1 RMS(Cart)= 0.00013042 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90033 0.00000 -0.00002 0.00002 0.00000 2.90034 R2 2.05365 -0.00001 0.00001 -0.00003 -0.00002 2.05364 R3 2.05364 0.00000 -0.00001 0.00001 0.00001 2.05365 R4 2.86119 0.00001 0.00001 0.00003 0.00004 2.86122 R5 2.05365 -0.00001 0.00001 -0.00003 -0.00002 2.05364 R6 2.05364 0.00000 -0.00001 0.00001 0.00001 2.05365 R7 2.86119 0.00001 0.00001 0.00003 0.00004 2.86122 R8 2.48783 -0.00001 0.00001 -0.00003 -0.00002 2.48781 R9 2.03483 0.00000 -0.00001 0.00001 0.00000 2.03483 R10 2.02845 0.00000 0.00000 0.00000 0.00000 2.02844 R11 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 R12 2.48783 -0.00001 0.00001 -0.00003 -0.00002 2.48781 R13 2.03483 0.00000 -0.00001 0.00001 0.00000 2.03483 R14 2.02845 0.00000 0.00000 0.00000 0.00000 2.02844 R15 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 A1 1.90658 0.00000 0.00001 -0.00001 0.00000 1.90658 A2 1.90661 -0.00001 0.00000 -0.00001 -0.00001 1.90660 A3 2.00338 0.00000 -0.00001 0.00001 0.00000 2.00338 A4 1.86194 0.00000 -0.00001 0.00001 -0.00001 1.86193 A5 1.89015 -0.00001 -0.00001 -0.00007 -0.00008 1.89007 A6 1.89000 0.00001 0.00004 0.00006 0.00010 1.89009 A7 1.90658 0.00000 0.00001 -0.00001 0.00000 1.90658 A8 1.90661 -0.00001 0.00000 -0.00001 -0.00001 1.90660 A9 2.00338 0.00000 -0.00001 0.00001 0.00000 2.00338 A10 1.86194 0.00000 -0.00001 0.00001 -0.00001 1.86193 A11 1.89015 -0.00001 -0.00001 -0.00007 -0.00008 1.89007 A12 1.89000 0.00001 0.00004 0.00006 0.00010 1.89009 A13 2.21842 0.00001 -0.00003 0.00005 0.00002 2.21844 A14 1.99189 0.00000 0.00006 -0.00007 -0.00002 1.99188 A15 2.07287 0.00000 -0.00003 0.00002 -0.00001 2.07287 A16 2.11421 0.00000 -0.00001 0.00003 0.00002 2.11423 A17 2.14518 -0.00001 -0.00001 -0.00002 -0.00003 2.14515 A18 2.02379 0.00000 0.00002 -0.00001 0.00001 2.02381 A19 2.21842 0.00001 -0.00003 0.00005 0.00002 2.21844 A20 1.99189 0.00000 0.00006 -0.00007 -0.00002 1.99188 A21 2.07287 0.00000 -0.00003 0.00002 -0.00001 2.07287 A22 2.11421 0.00000 -0.00001 0.00003 0.00002 2.11423 A23 2.14518 -0.00001 -0.00001 -0.00002 -0.00003 2.14515 A24 2.02379 0.00000 0.00002 -0.00001 0.00001 2.02381 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.11094 0.00000 -0.00002 0.00000 -0.00001 -1.11095 D3 1.01524 0.00001 0.00002 0.00009 0.00011 1.01535 D4 1.11094 0.00000 0.00002 0.00000 0.00001 1.11095 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.01542 0.00001 0.00004 0.00009 0.00012 -1.01530 D7 -1.01524 -0.00001 -0.00002 -0.00009 -0.00011 -1.01535 D8 1.01542 -0.00001 -0.00004 -0.00009 -0.00012 1.01530 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -0.00031 0.00000 0.00004 0.00037 0.00041 0.00010 D11 3.14138 0.00000 -0.00002 0.00028 0.00026 -3.14154 D12 2.13495 0.00000 0.00003 0.00032 0.00035 2.13530 D13 -1.00654 0.00000 -0.00003 0.00022 0.00020 -1.00634 D14 -2.13549 0.00000 0.00002 0.00032 0.00035 -2.13514 D15 1.00621 0.00000 -0.00003 0.00023 0.00020 1.00641 D16 0.00031 0.00000 -0.00004 -0.00037 -0.00041 -0.00010 D17 -3.14138 0.00000 0.00002 -0.00028 -0.00026 3.14154 D18 -2.13495 0.00000 -0.00003 -0.00032 -0.00035 -2.13530 D19 1.00654 0.00000 0.00003 -0.00022 -0.00020 1.00634 D20 2.13549 0.00000 -0.00002 -0.00032 -0.00035 2.13514 D21 -1.00621 0.00000 0.00003 -0.00023 -0.00020 -1.00641 D22 -3.14145 0.00000 -0.00007 -0.00011 -0.00018 3.14156 D23 0.00025 -0.00001 -0.00005 -0.00028 -0.00033 -0.00008 D24 0.00005 0.00000 -0.00002 -0.00001 -0.00003 0.00002 D25 -3.14144 -0.00001 0.00000 -0.00018 -0.00018 3.14157 D26 3.14145 0.00000 0.00007 0.00011 0.00018 -3.14156 D27 -0.00025 0.00001 0.00005 0.00028 0.00033 0.00008 D28 -0.00005 0.00000 0.00002 0.00001 0.00003 -0.00002 D29 3.14144 0.00001 0.00000 0.00018 0.00018 -3.14157 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000367 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.096449D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5141 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5141 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3165 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0725 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0725 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.2392 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2407 -DE/DX = 0.0 ! ! A3 A(2,1,7) 114.7854 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.6811 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.2976 -DE/DX = 0.0 ! ! A6 A(4,1,7) 108.2888 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.2392 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.2407 -DE/DX = 0.0 ! ! A9 A(1,2,12) 114.7854 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.6811 -DE/DX = 0.0 ! ! A11 A(5,2,12) 108.2976 -DE/DX = 0.0 ! ! A12 A(6,2,12) 108.2888 -DE/DX = 0.0 ! ! A13 A(1,7,8) 127.1061 -DE/DX = 0.0 ! ! A14 A(1,7,9) 114.127 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.7669 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.1355 -DE/DX = 0.0 ! ! A17 A(7,8,11) 122.9096 -DE/DX = 0.0 ! ! A18 A(10,8,11) 115.9549 -DE/DX = 0.0 ! ! A19 A(2,12,13) 127.1061 -DE/DX = 0.0 ! ! A20 A(2,12,14) 114.127 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7669 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.1355 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.9096 -DE/DX = 0.0 ! ! A24 A(15,13,16) 115.9549 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -63.6519 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 58.1689 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 63.6519 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -180.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -58.1792 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -58.1689 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 58.1792 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -0.0176 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -180.012 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 122.3239 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -57.6705 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -122.3543 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 57.6513 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 0.0176 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 180.012 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -122.3239 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 57.6705 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 122.3543 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -57.6513 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 180.0085 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.0145 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.0026 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 180.0087 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) -180.0085 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.0145 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.0026 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -180.0087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635530 0.217757 -0.370946 2 6 0 0.635509 -0.217759 0.370923 3 1 0 -0.540392 -0.035529 -1.423473 4 1 0 -0.728603 1.299185 -0.317516 5 1 0 0.540371 0.035527 1.423450 6 1 0 0.728582 -1.299187 0.317493 7 6 0 -1.917251 -0.395836 0.151660 8 6 0 -2.042253 -1.242591 1.151938 9 1 0 -2.802150 -0.083002 -0.376126 10 1 0 -3.004195 -1.619525 1.443126 11 1 0 -1.206532 -1.597756 1.722650 12 6 0 1.917230 0.395834 -0.151683 13 6 0 2.042231 1.242588 -1.151961 14 1 0 2.802129 0.083000 0.376103 15 1 0 3.004174 1.619523 -1.443149 16 1 0 1.206511 1.597754 -1.722673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534791 0.000000 3 H 1.086747 2.153093 0.000000 4 H 1.086740 2.153107 1.743567 0.000000 5 H 2.153093 1.086747 3.045993 2.497617 0.000000 6 H 2.153107 1.086740 2.497617 3.046007 1.743567 7 C 1.514075 2.568340 2.122877 2.122759 2.800612 8 C 2.535875 2.971644 3.216415 3.216457 2.894348 9 H 2.187402 3.520475 2.492938 2.492684 3.798022 10 H 3.503860 4.044998 4.098385 4.098420 3.911973 11 H 2.829360 2.669208 3.575247 3.575326 2.410146 12 C 2.568340 1.514075 2.800612 2.800710 2.122877 13 C 2.971644 2.535875 2.894348 2.894309 3.216415 14 H 3.520475 2.187402 3.798022 3.798194 2.492938 15 H 4.044998 3.503860 3.911973 3.911942 4.098385 16 H 2.669208 2.829360 2.410146 2.410036 3.575247 6 7 8 9 10 6 H 0.000000 7 C 2.800710 0.000000 8 C 2.894309 1.316501 0.000000 9 H 3.798194 1.076787 2.063266 0.000000 10 H 3.911942 2.084885 1.073407 2.389853 0.000000 11 H 2.410036 2.101843 1.072513 3.040614 1.819396 12 C 2.122759 3.927085 4.478991 4.748916 5.552072 13 C 3.216457 4.478991 5.307267 5.082042 6.355517 14 H 2.492684 4.748916 5.082042 5.656974 6.144146 15 H 4.098420 5.552072 6.355517 6.144146 7.410972 16 H 3.575326 4.152760 5.185114 4.550549 6.172780 11 12 13 14 15 11 H 0.000000 12 C 4.152760 0.000000 13 C 5.185114 1.316501 0.000000 14 H 4.550549 1.076787 2.063266 0.000000 15 H 6.172780 2.084885 1.073407 2.389853 0.000000 16 H 5.282453 2.101843 1.072513 3.040614 1.819396 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352727 0.681527 -0.000081 2 6 0 0.352727 -0.681527 0.000081 3 1 0 -0.036789 1.248153 -0.871940 4 1 0 -0.036806 1.248379 0.871628 5 1 0 0.036789 -1.248153 0.871940 6 1 0 0.036806 -1.248379 -0.871627 7 6 0 -1.865269 0.613410 0.000052 8 6 0 -2.611464 -0.471195 -0.000035 9 1 0 -2.349183 1.575333 0.000142 10 1 0 -3.682991 -0.407684 -0.000060 11 1 0 -2.199944 -1.461616 0.000010 12 6 0 1.865269 -0.613410 -0.000052 13 6 0 2.611464 0.471195 0.000035 14 1 0 2.349183 -1.575333 -0.000142 15 1 0 3.682991 0.407684 0.000060 16 1 0 2.199944 1.461616 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614107 1.6764170 1.4872040 ********************************************************************** 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 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97103 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57492 -0.51287 -0.49860 -0.48697 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35810 Alpha virt. eigenvalues -- 0.19332 0.19657 0.27679 0.28661 0.30996 Alpha virt. eigenvalues -- 0.32066 0.33540 0.34754 0.36336 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40718 0.40768 0.52211 0.52840 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89157 0.89316 0.92652 Alpha virt. eigenvalues -- 0.95012 0.98937 0.99537 1.06351 1.08499 Alpha virt. eigenvalues -- 1.08906 1.09257 1.11361 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26697 1.27502 1.32668 1.34245 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39911 1.43164 1.46120 Alpha virt. eigenvalues -- 1.48547 1.51031 1.51822 1.63341 1.65238 Alpha virt. eigenvalues -- 1.73448 1.75684 2.00389 2.02910 2.21540 Alpha virt. eigenvalues -- 2.71090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.433084 0.253794 0.384250 0.384246 -0.043994 -0.043992 2 C 0.253794 5.433084 -0.043994 -0.043992 0.384250 0.384246 3 H 0.384250 -0.043994 0.508611 -0.029541 0.003388 -0.002966 4 H 0.384246 -0.043992 -0.029541 0.508643 -0.002966 0.003389 5 H -0.043994 0.384250 0.003388 -0.002966 0.508611 -0.029541 6 H -0.043992 0.384246 -0.002966 0.003389 -0.029541 0.508643 7 C 0.277190 -0.068933 -0.048076 -0.048098 -0.000250 -0.000253 8 C -0.070126 -0.005779 0.000961 0.000965 0.000898 0.000898 9 H -0.042502 0.002377 -0.000714 -0.000715 -0.000004 -0.000004 10 H 0.002532 0.000057 -0.000051 -0.000051 -0.000017 -0.000017 11 H -0.002792 0.000771 0.000052 0.000052 0.000414 0.000415 12 C -0.068933 0.277190 -0.000250 -0.000253 -0.048076 -0.048098 13 C -0.005779 -0.070126 0.000898 0.000898 0.000961 0.000965 14 H 0.002377 -0.042502 -0.000004 -0.000004 -0.000714 -0.000715 15 H 0.000057 0.002532 -0.000017 -0.000017 -0.000051 -0.000051 16 H 0.000771 -0.002792 0.000414 0.000415 0.000052 0.000052 7 8 9 10 11 12 1 C 0.277190 -0.070126 -0.042502 0.002532 -0.002792 -0.068933 2 C -0.068933 -0.005779 0.002377 0.000057 0.000771 0.277190 3 H -0.048076 0.000961 -0.000714 -0.000051 0.000052 -0.000250 4 H -0.048098 0.000965 -0.000715 -0.000051 0.000052 -0.000253 5 H -0.000250 0.000898 -0.000004 -0.000017 0.000414 -0.048076 6 H -0.000253 0.000898 -0.000004 -0.000017 0.000415 -0.048098 7 C 5.232699 0.547287 0.404361 -0.051215 -0.051203 0.003224 8 C 0.547287 5.208951 -0.044729 0.397389 0.399104 0.000026 9 H 0.404361 -0.044729 0.462459 -0.002738 0.002247 -0.000038 10 H -0.051215 0.397389 -0.002738 0.465052 -0.022284 0.000000 11 H -0.051203 0.399104 0.002247 -0.022284 0.465833 0.000024 12 C 0.003224 0.000026 -0.000038 0.000000 0.000024 5.232699 13 C 0.000026 -0.000006 0.000003 0.000000 -0.000001 0.547287 14 H -0.000038 0.000003 0.000000 0.000000 0.000004 0.404361 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051215 16 H 0.000024 -0.000001 0.000004 0.000000 0.000000 -0.051203 13 14 15 16 1 C -0.005779 0.002377 0.000057 0.000771 2 C -0.070126 -0.042502 0.002532 -0.002792 3 H 0.000898 -0.000004 -0.000017 0.000414 4 H 0.000898 -0.000004 -0.000017 0.000415 5 H 0.000961 -0.000714 -0.000051 0.000052 6 H 0.000965 -0.000715 -0.000051 0.000052 7 C 0.000026 -0.000038 0.000000 0.000024 8 C -0.000006 0.000003 0.000000 -0.000001 9 H 0.000003 0.000000 0.000000 0.000004 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000004 0.000000 0.000000 12 C 0.547287 0.404361 -0.051215 -0.051203 13 C 5.208951 -0.044729 0.397389 0.399104 14 H -0.044729 0.462459 -0.002738 0.002247 15 H 0.397389 -0.002738 0.465052 -0.022284 16 H 0.399104 0.002247 -0.022284 0.465833 Mulliken atomic charges: 1 1 C -0.460183 2 C -0.460183 3 H 0.227038 4 H 0.227031 5 H 0.227038 6 H 0.227031 7 C -0.196744 8 C -0.435840 9 H 0.219992 10 H 0.211343 11 H 0.207363 12 C -0.196744 13 C -0.435840 14 H 0.219992 15 H 0.211343 16 H 0.207363 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006114 2 C -0.006114 7 C 0.023249 8 C -0.017134 12 C 0.023249 13 C -0.017134 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.1112 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= -38.3123 YY= -35.9382 ZZ= -42.4109 XY= -0.3892 XZ= -0.0005 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5748 YY= 2.9489 ZZ= -3.5238 XY= -0.3892 XZ= -0.0005 YZ= 0.0001 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= -838.4023 YYYY= -164.3784 ZZZZ= -56.7002 XXXY= 0.1427 XXXZ= 0.0012 YYYX= -3.2400 YYYZ= 0.0014 ZZZX= -0.0005 ZZZY= -0.0009 XXYY= -168.3084 XXZZ= -184.6177 YYZZ= -37.7092 XXYZ= 0.0021 YYXZ= -0.0020 ZZXY= -0.1449 N-N= 2.171857930229D+02 E-N=-9.725176931931D+02 KE= 2.312755385677D+02 1|1|UNPC-CHWS-267|FOpt|RHF|3-21G|C6H10|LKR09|08-Dec-2011|0||# opt hf/3 -21g geom=connectivity||Anti 3 optimisation||0,1|C,-0.6355301313,0.217 7570673,-0.3709460041|C,0.6355087609,-0.2177591592,0.3709229348|H,-0.5 403920548,-0.0355293074,-1.423473476|H,-0.7286030774,1.299184695,-0.31 75160778|H,0.5403706901,0.0355272292,1.4234504036|H,0.7285816957,-1.29 91867889,0.3174930239|C,-1.9172509943,-0.3958356768,0.1516603354|C,-2. 0422527185,-1.2425906231,1.151938155|H,-2.8021503148,-0.0830024713,-0. 3761256635|H,-3.0041953369,-1.6195248376,1.4431256094|H,-1.2065320461, -1.5977557946,1.7226502065|C,1.9172296278,0.3958335592,-0.1516834236|C ,2.0422313593,1.2425884595,-1.1519612811|H,2.8021289473,0.0830003555,0 .3761025781|H,3.0041739825,1.619522643,-1.4431487603|H,1.2065106904,1. 5977536104,-1.7226733505||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6 890707|RMSD=2.067e-009|RMSF=7.910e-006|Dipole=0.,0.,0.|Quadrupole=1.04 60197,-0.9999012,-0.0461184,-0.266308,0.9441315,-1.9999705|PG=C01 [X(C 6H10)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 15:21:23 2011.