Entering Link 1 = C:\G09W\l1.exe PID= 3172. 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 15-Mar-2012 ****************************************** %mem=250MB %chk=\\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\ew109_r eact_gauche_3.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; -------------- react_gauche_3 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.51258 -0.57414 1.02195 H -0.45499 -1.0759 1.98522 H -1.51589 -0.16214 0.95783 C 0.51258 0.57414 1.02195 H 0.45499 1.0759 1.98522 H 1.51589 0.16214 0.95783 C 0.33975 1.63166 -0.04877 H 0.3794 1.24746 -1.05429 C -0.33975 -1.63166 -0.04877 H 0.63327 -2.09367 -0.05506 C -1.23335 -2.01939 -0.93338 H -2.23035 -1.62633 -0.95676 H -1.00048 -2.76759 -1.66722 C 0.15361 2.92164 0.13203 H 0.06781 3.3613 1.10588 H 0.06281 3.59216 -0.70146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 estimate D2E/DX2 ! ! R2 R(1,3) 1.0865 estimate D2E/DX2 ! ! R3 R(1,4) 1.5393 estimate D2E/DX2 ! ! R4 R(1,9) 1.5148 estimate D2E/DX2 ! ! R5 R(4,5) 1.0876 estimate D2E/DX2 ! ! R6 R(4,6) 1.0865 estimate D2E/DX2 ! ! R7 R(4,7) 1.5148 estimate D2E/DX2 ! ! R8 R(7,8) 1.0772 estimate D2E/DX2 ! ! R9 R(7,14) 1.3158 estimate D2E/DX2 ! ! R10 R(9,10) 1.0772 estimate D2E/DX2 ! ! R11 R(9,11) 1.3158 estimate D2E/DX2 ! ! R12 R(11,12) 1.0719 estimate D2E/DX2 ! ! R13 R(11,13) 1.0736 estimate D2E/DX2 ! ! R14 R(14,15) 1.0719 estimate D2E/DX2 ! ! R15 R(14,16) 1.0736 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0268 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.9913 estimate D2E/DX2 ! ! A3 A(2,1,9) 107.3319 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.3977 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.1697 estimate D2E/DX2 ! ! A6 A(4,1,9) 116.41 estimate D2E/DX2 ! ! A7 A(1,4,5) 107.9913 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.3977 estimate D2E/DX2 ! ! A9 A(1,4,7) 116.41 estimate D2E/DX2 ! ! A10 A(5,4,6) 106.0268 estimate D2E/DX2 ! ! A11 A(5,4,7) 107.3319 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.1697 estimate D2E/DX2 ! ! A13 A(4,7,8) 113.9929 estimate D2E/DX2 ! ! A14 A(4,7,14) 127.1158 estimate D2E/DX2 ! ! A15 A(8,7,14) 118.8913 estimate D2E/DX2 ! ! A16 A(1,9,10) 113.9929 estimate D2E/DX2 ! ! A17 A(1,9,11) 127.1158 estimate D2E/DX2 ! ! A18 A(10,9,11) 118.8913 estimate D2E/DX2 ! ! A19 A(9,11,12) 122.5645 estimate D2E/DX2 ! ! A20 A(9,11,13) 121.1712 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.2567 estimate D2E/DX2 ! ! A22 A(7,14,15) 122.5645 estimate D2E/DX2 ! ! A23 A(7,14,16) 121.1712 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2567 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -42.7605 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 72.2066 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -163.491 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 72.2066 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -172.8263 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -48.5238 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -163.491 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -48.5238 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 75.7786 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -65.5002 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 114.4998 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 180.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 0.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 55.5809 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -124.4191 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -58.9188 estimate D2E/DX2 ! ! D17 D(1,4,7,14) 121.0812 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 180.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 0.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 65.5002 estimate D2E/DX2 ! ! D21 D(6,4,7,14) -114.4998 estimate D2E/DX2 ! ! D22 D(4,7,14,15) -2.3529 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 178.6826 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 177.6471 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -1.3174 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -2.3529 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 178.6826 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 177.6471 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -1.3174 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 -0.512579 -0.574142 1.021950 2 1 0 -0.454992 -1.075899 1.985223 3 1 0 -1.515895 -0.162145 0.957835 4 6 0 0.512579 0.574142 1.021950 5 1 0 0.454992 1.075899 1.985223 6 1 0 1.515895 0.162145 0.957835 7 6 0 0.339753 1.631662 -0.048771 8 1 0 0.379402 1.247462 -1.054293 9 6 0 -0.339753 -1.631662 -0.048771 10 1 0 0.633268 -2.093666 -0.055065 11 6 0 -1.233350 -2.019393 -0.933383 12 1 0 -2.230352 -1.626327 -0.956759 13 1 0 -1.000482 -2.767587 -1.667220 14 6 0 0.153608 2.921644 0.132027 15 1 0 0.067812 3.361302 1.105884 16 1 0 0.062810 3.592164 -0.701458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087645 0.000000 3 H 1.086506 1.736660 0.000000 4 C 1.539320 2.141664 2.158920 0.000000 5 H 2.141664 2.336302 2.544145 1.087645 0.000000 6 H 2.158920 2.544145 3.049084 1.086506 1.736660 7 C 2.595859 3.478453 2.770276 1.514814 2.111701 8 H 2.902526 3.915722 3.102870 2.186751 3.045292 9 C 1.514814 2.111701 2.134490 2.595859 3.478453 10 H 2.186751 2.526447 3.061967 2.879536 3.773685 11 C 2.536058 3.164535 2.665691 3.687550 4.577073 12 H 2.823672 3.479961 2.513951 4.034975 4.813352 13 H 3.504409 4.061982 3.734285 4.548421 5.498284 14 C 3.668282 4.448043 3.602632 2.536058 2.632858 15 H 3.978897 4.553605 3.865841 2.823672 2.479155 16 H 4.545251 5.410839 4.397772 3.504409 3.701843 6 7 8 9 10 6 H 0.000000 7 C 2.134490 0.000000 8 H 2.553074 1.077153 0.000000 9 C 2.770276 3.333319 3.133307 0.000000 10 H 2.625582 3.736879 3.496575 1.077153 0.000000 11 C 3.986749 4.072763 3.645261 1.315823 2.064274 12 H 4.571506 4.247867 3.883167 2.097340 3.038384 13 H 4.669731 4.875346 4.289565 2.084769 2.392144 14 C 3.186318 1.315823 2.064274 4.583524 5.041668 15 H 3.514750 2.097340 3.038384 5.140918 5.605731 16 H 4.077957 2.084769 2.392144 5.279812 5.750818 11 12 13 14 15 11 C 0.000000 12 H 1.071942 0.000000 13 H 1.073563 1.822034 0.000000 14 C 5.241432 5.249072 6.077545 0.000000 15 H 5.899451 5.866217 6.811361 1.071942 0.000000 16 H 5.763974 5.705823 6.519947 1.073563 1.822034 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 0.653829 0.816294 0.460150 2 1 0 0.969150 1.836526 0.666718 3 1 0 0.529989 0.338775 1.428207 4 6 0 -0.706141 0.875262 -0.258535 5 1 0 -1.318116 1.622679 0.241290 6 1 0 -0.562556 1.235127 -1.273609 7 6 0 -1.505177 -0.411151 -0.295202 8 1 0 -0.994176 -1.230719 -0.772114 9 6 0 1.782608 0.137886 -0.288370 10 1 0 1.972807 0.552839 -1.264022 11 6 0 2.519464 -0.869291 0.128795 12 1 0 2.405774 -1.302957 1.102483 13 1 0 3.285851 -1.292044 -0.492871 14 6 0 -2.715181 -0.608179 0.182773 15 1 0 -3.262274 0.154497 0.700532 16 1 0 -3.202856 -1.559647 0.085725 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0591732 1.6765444 1.5066335 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 214.4486469085 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. SCF Done: E(RHF) = -231.689121264 A.U. after 12 cycles Convg = 0.2491D-08 -V/T = 2.0019 ********************************************************************** 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 -- -11.17399 -11.17102 -11.17041 -11.16984 -11.15873 Alpha occ. eigenvalues -- -11.15646 -1.09641 -1.05131 -0.98134 -0.86919 Alpha occ. eigenvalues -- -0.76603 -0.74772 -0.65139 -0.63533 -0.60308 Alpha occ. eigenvalues -- -0.59896 -0.54981 -0.52583 -0.51075 -0.47024 Alpha occ. eigenvalues -- -0.46010 -0.37191 -0.35402 Alpha virt. eigenvalues -- 0.18403 0.19443 0.29025 0.30016 0.30453 Alpha virt. eigenvalues -- 0.30724 0.33259 0.34911 0.36103 0.37690 Alpha virt. eigenvalues -- 0.38268 0.39022 0.44444 0.51115 0.52978 Alpha virt. eigenvalues -- 0.59862 0.60894 0.85670 0.87446 0.94628 Alpha virt. eigenvalues -- 0.95514 0.97097 1.00847 1.02448 1.04309 Alpha virt. eigenvalues -- 1.06644 1.10793 1.11635 1.12306 1.13270 Alpha virt. eigenvalues -- 1.17493 1.20635 1.29726 1.31748 1.34767 Alpha virt. eigenvalues -- 1.34961 1.37277 1.39357 1.40290 1.43178 Alpha virt. eigenvalues -- 1.44836 1.55126 1.57479 1.62432 1.65594 Alpha virt. eigenvalues -- 1.73645 1.76314 2.01033 2.05327 2.30157 Alpha virt. eigenvalues -- 2.49529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451186 0.385512 0.386969 0.243720 -0.041241 -0.048571 2 H 0.385512 0.510223 -0.023821 -0.046712 -0.003274 -0.000117 3 H 0.386969 -0.023821 0.495578 -0.041335 -0.000413 0.003177 4 C 0.243720 -0.046712 -0.041335 5.446811 0.392033 0.384037 5 H -0.041241 -0.003274 -0.000413 0.392033 0.504902 -0.025026 6 H -0.048571 -0.000117 0.003177 0.384037 -0.025026 0.511762 7 C -0.073641 0.003679 -0.000815 0.266944 -0.056030 -0.047577 8 H -0.000865 -0.000006 0.000304 -0.042974 0.002612 -0.000268 9 C 0.269143 -0.052608 -0.049842 -0.075478 0.003296 -0.001508 10 H -0.043730 -0.000249 0.002442 0.000055 -0.000037 0.002179 11 C -0.071357 0.000486 0.001720 0.000821 -0.000040 0.000125 12 H -0.001410 0.000073 0.002198 -0.000007 0.000000 0.000005 13 H 0.002489 -0.000072 0.000043 -0.000056 0.000000 0.000000 14 C 0.000459 -0.000024 0.000629 -0.071267 0.001928 0.000336 15 H 0.000005 -0.000001 0.000036 -0.001438 0.002509 0.000061 16 H -0.000056 0.000000 -0.000009 0.002509 0.000046 -0.000065 7 8 9 10 11 12 1 C -0.073641 -0.000865 0.269143 -0.043730 -0.071357 -0.001410 2 H 0.003679 -0.000006 -0.052608 -0.000249 0.000486 0.000073 3 H -0.000815 0.000304 -0.049842 0.002442 0.001720 0.002198 4 C 0.266944 -0.042974 -0.075478 0.000055 0.000821 -0.000007 5 H -0.056030 0.002612 0.003296 -0.000037 -0.000040 0.000000 6 H -0.047577 -0.000268 -0.001508 0.002179 0.000125 0.000005 7 C 5.261411 0.396360 0.002742 0.000070 0.000226 0.000007 8 H 0.396360 0.458945 0.002427 0.000049 0.000509 0.000016 9 C 0.002742 0.002427 5.264092 0.397646 0.548342 -0.053143 10 H 0.000070 0.000049 0.397646 0.469163 -0.043453 0.002394 11 C 0.000226 0.000509 0.548342 -0.043453 5.190978 0.398116 12 H 0.000007 0.000016 -0.053143 0.002394 0.398116 0.465276 13 H 0.000000 0.000006 -0.052628 -0.002443 0.396811 -0.021632 14 C 0.549444 -0.043011 0.000110 0.000000 0.000013 0.000000 15 H -0.053569 0.002362 0.000001 0.000000 0.000000 0.000000 16 H -0.052487 -0.002369 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002489 0.000459 0.000005 -0.000056 2 H -0.000072 -0.000024 -0.000001 0.000000 3 H 0.000043 0.000629 0.000036 -0.000009 4 C -0.000056 -0.071267 -0.001438 0.002509 5 H 0.000000 0.001928 0.002509 0.000046 6 H 0.000000 0.000336 0.000061 -0.000065 7 C 0.000000 0.549444 -0.053569 -0.052487 8 H 0.000006 -0.043011 0.002362 -0.002369 9 C -0.052628 0.000110 0.000001 0.000001 10 H -0.002443 0.000000 0.000000 0.000000 11 C 0.396811 0.000013 0.000000 0.000000 12 H -0.021632 0.000000 0.000000 0.000000 13 H 0.466560 0.000000 0.000000 0.000000 14 C 0.000000 5.193163 0.397845 0.397460 15 H 0.000000 0.397845 0.470392 -0.021854 16 H 0.000000 0.397460 -0.021854 0.465532 Mulliken atomic charges: 1 1 C -0.458613 2 H 0.226908 3 H 0.223139 4 C -0.457663 5 H 0.218734 6 H 0.221451 7 C -0.196765 8 H 0.225903 9 C -0.202593 10 H 0.215914 11 C -0.423298 12 H 0.208108 13 H 0.210922 14 C -0.427087 15 H 0.203651 16 H 0.211290 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008566 4 C -0.017478 7 C 0.029138 9 C 0.013320 11 C -0.004268 14 C -0.012146 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 833.9280 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1075 Y= 0.3077 Z= -0.0208 Tot= 0.3266 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5280 YY= -37.8954 ZZ= -39.1690 XY= -0.8505 XZ= -1.7566 YZ= -0.0872 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6638 YY= 0.9687 ZZ= -0.3048 XY= -0.8505 XZ= -1.7566 YZ= -0.0872 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1008 YYY= 0.2088 ZZZ= -0.0730 XYY= -1.0234 XXY= -6.7277 XXZ= 1.7012 XZZ= 4.3553 YZZ= 0.7656 YYZ= 0.0942 XYZ= -2.5638 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -872.9222 YYYY= -188.5232 ZZZZ= -89.3112 XXXY= -13.5875 XXXZ= -31.1312 YYYX= 3.9723 YYYZ= 1.8644 ZZZX= -1.8400 ZZZY= -3.0576 XXYY= -164.1892 XXZZ= -164.1730 YYZZ= -46.2275 XXYZ= 1.5272 YYXZ= 1.2724 ZZXY= -3.8525 N-N= 2.144486469085D+02 E-N=-9.670457442629D+02 KE= 2.312579406602D+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 -0.018816094 -0.006231692 -0.000782833 2 1 0.002362666 0.000813575 0.000570252 3 1 0.001121809 0.001161002 -0.000264992 4 6 0.007347096 0.013002230 0.009063572 5 1 -0.000169063 -0.002159893 0.000395880 6 1 0.000374023 -0.001124370 -0.002097638 7 6 -0.002890293 -0.012962739 -0.009905303 8 1 0.000871472 0.000975938 -0.000867605 9 6 0.010884590 0.006489237 -0.001338400 10 1 0.001056477 -0.000026476 -0.001418882 11 6 -0.000206695 0.000176737 0.001868024 12 1 -0.000879076 0.003010463 -0.000878935 13 1 -0.000860964 -0.001125296 0.001017224 14 6 -0.001359656 -0.002494145 0.001934421 15 1 0.001657324 0.000563114 0.002374449 16 1 -0.000493617 -0.000067684 0.000330764 ------------------------------------------------------------------- Cartesian Forces: Max 0.018816094 RMS 0.004998199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016007081 RMS 0.004005211 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00246 0.00570 0.00570 0.01677 0.01677 Eigenvalues --- 0.03202 0.03202 0.03203 0.03203 0.03622 Eigenvalues --- 0.03622 0.05281 0.05281 0.09944 0.09944 Eigenvalues --- 0.13229 0.13229 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.28579 0.30872 0.30872 Eigenvalues --- 0.35086 0.35086 0.35220 0.35220 0.36341 Eigenvalues --- 0.36341 0.36783 0.36783 0.36986 0.36986 Eigenvalues --- 0.62984 0.62984 RFO step: Lambda=-6.46077845D-03 EMin= 2.45821799D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12753478 RMS(Int)= 0.00270119 Iteration 2 RMS(Cart)= 0.00538159 RMS(Int)= 0.00057632 Iteration 3 RMS(Cart)= 0.00000978 RMS(Int)= 0.00057631 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05535 0.00025 0.00000 0.00071 0.00071 2.05606 R2 2.05320 -0.00058 0.00000 -0.00162 -0.00162 2.05158 R3 2.90889 0.00037 0.00000 0.00127 0.00127 2.91016 R4 2.86258 -0.00428 0.00000 -0.01358 -0.01358 2.84900 R5 2.05535 -0.00064 0.00000 -0.00178 -0.00178 2.05357 R6 2.05320 0.00090 0.00000 0.00250 0.00250 2.05569 R7 2.86258 -0.00518 0.00000 -0.01642 -0.01642 2.84616 R8 2.03552 0.00049 0.00000 0.00134 0.00134 2.03686 R9 2.48655 -0.00129 0.00000 -0.00203 -0.00203 2.48451 R10 2.03552 0.00097 0.00000 0.00263 0.00263 2.03816 R11 2.48655 -0.00063 0.00000 -0.00100 -0.00100 2.48555 R12 2.02568 0.00194 0.00000 0.00516 0.00516 2.03083 R13 2.02874 -0.00010 0.00000 -0.00026 -0.00026 2.02848 R14 2.02568 0.00226 0.00000 0.00599 0.00599 2.03167 R15 2.02874 -0.00026 0.00000 -0.00069 -0.00069 2.02805 A1 1.85052 -0.00089 0.00000 0.02456 0.02397 1.87449 A2 1.88480 0.00270 0.00000 0.00752 0.00796 1.89277 A3 1.87330 0.00613 0.00000 0.03355 0.03316 1.90646 A4 1.90935 0.00347 0.00000 0.00342 0.00295 1.91230 A5 1.90537 0.00526 0.00000 0.01644 0.01526 1.92063 A6 2.03174 -0.01553 0.00000 -0.07618 -0.07653 1.95521 A7 1.88480 0.00333 0.00000 0.02496 0.02623 1.91103 A8 1.90935 0.00401 0.00000 -0.00444 -0.00675 1.90260 A9 2.03174 -0.01601 0.00000 -0.07792 -0.07871 1.95302 A10 1.85052 -0.00134 0.00000 0.02025 0.02006 1.87058 A11 1.87330 0.00754 0.00000 0.05722 0.05803 1.93133 A12 1.90537 0.00366 0.00000 -0.00971 -0.01223 1.89314 A13 1.98955 0.00612 0.00000 0.02880 0.02880 2.01836 A14 2.21859 -0.01003 0.00000 -0.04430 -0.04430 2.17429 A15 2.07504 0.00391 0.00000 0.01550 0.01550 2.09054 A16 1.98955 0.00475 0.00000 0.02231 0.02230 2.01185 A17 2.21859 -0.00784 0.00000 -0.03464 -0.03465 2.18394 A18 2.07504 0.00309 0.00000 0.01233 0.01231 2.08736 A19 2.13915 -0.00141 0.00000 -0.00843 -0.00846 2.13069 A20 2.11484 0.00105 0.00000 0.00634 0.00631 2.12115 A21 2.02906 0.00038 0.00000 0.00231 0.00228 2.03134 A22 2.13915 -0.00105 0.00000 -0.00622 -0.00632 2.13283 A23 2.11484 0.00075 0.00000 0.00461 0.00450 2.11934 A24 2.02906 0.00032 0.00000 0.00202 0.00191 2.03097 D1 -0.74631 -0.00163 0.00000 -0.07140 -0.07135 -0.81766 D2 1.26024 0.00066 0.00000 -0.03631 -0.03663 1.22361 D3 -2.85346 -0.00326 0.00000 -0.11279 -0.11215 -2.96560 D4 1.26024 0.00058 0.00000 -0.03652 -0.03683 1.22341 D5 -3.01639 0.00288 0.00000 -0.00143 -0.00212 -3.01850 D6 -0.84690 -0.00105 0.00000 -0.07792 -0.07763 -0.92453 D7 -2.85346 -0.00126 0.00000 -0.06966 -0.06962 -2.92308 D8 -0.84690 0.00104 0.00000 -0.03458 -0.03491 -0.88181 D9 1.32259 -0.00288 0.00000 -0.11106 -0.11043 1.21216 D10 -1.14319 0.00270 0.00000 0.05184 0.05237 -1.09083 D11 1.99840 0.00247 0.00000 0.04209 0.04261 2.04100 D12 3.14159 -0.00211 0.00000 -0.00277 -0.00302 3.13858 D13 0.00000 -0.00233 0.00000 -0.01251 -0.01278 -0.01278 D14 0.97007 0.00061 0.00000 0.03682 0.03656 1.00663 D15 -2.17152 0.00039 0.00000 0.02707 0.02680 -2.14472 D16 -1.02833 0.00112 0.00000 0.03791 0.03691 -0.99142 D17 2.11327 0.00115 0.00000 0.03911 0.03811 2.15138 D18 3.14159 0.00163 0.00000 0.01325 0.01376 -3.12783 D19 0.00000 0.00166 0.00000 0.01445 0.01497 0.01497 D20 1.14319 -0.00258 0.00000 -0.03560 -0.03512 1.10808 D21 -1.99840 -0.00255 0.00000 -0.03440 -0.03391 -2.03231 D22 -0.04107 0.00150 0.00000 0.03872 0.03872 -0.00234 D23 3.11860 0.00042 0.00000 0.01063 0.01063 3.12923 D24 3.10053 0.00153 0.00000 0.03997 0.03997 3.14050 D25 -0.02299 0.00045 0.00000 0.01188 0.01188 -0.01112 D26 -0.04107 0.00222 0.00000 0.05963 0.05962 0.01855 D27 3.11860 0.00160 0.00000 0.04372 0.04371 -3.12088 D28 3.10053 0.00198 0.00000 0.04946 0.04947 -3.13319 D29 -0.02299 0.00137 0.00000 0.03355 0.03356 0.01057 Item Value Threshold Converged? Maximum Force 0.016007 0.000450 NO RMS Force 0.004005 0.000300 NO Maximum Displacement 0.404137 0.001800 NO RMS Displacement 0.130533 0.001200 NO Predicted change in Energy=-3.495464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516709 -0.584031 1.095815 2 1 0 -0.431705 -1.121614 2.037924 3 1 0 -1.519677 -0.171364 1.046842 4 6 0 0.512865 0.561197 1.093625 5 1 0 0.462511 1.095921 2.038323 6 1 0 1.512417 0.138946 1.016374 7 6 0 0.302388 1.503619 -0.062209 8 1 0 0.323334 1.053109 -1.041179 9 6 0 -0.296731 -1.544250 -0.045469 10 1 0 0.678663 -2.003282 -0.079473 11 6 0 -1.191439 -1.851363 -0.959353 12 1 0 -2.172363 -1.412467 -0.967959 13 1 0 -0.978475 -2.558803 -1.738079 14 6 0 0.103445 2.797754 0.056929 15 1 0 0.074171 3.287236 1.013704 16 1 0 -0.029978 3.424992 -0.803609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088022 0.000000 3 H 1.085650 1.751828 0.000000 4 C 1.539992 2.148434 2.161032 0.000000 5 H 2.160886 2.391042 2.553060 1.086701 0.000000 6 H 2.155541 2.532230 3.048083 1.087827 1.749995 7 C 2.523929 3.441119 2.712099 1.506124 2.145715 8 H 2.820043 3.844527 3.042344 2.198929 3.082943 9 C 1.507628 2.130110 2.138587 2.527032 3.448063 10 H 2.196473 2.548260 3.075257 2.824925 3.759899 11 C 2.507011 3.177011 2.637225 3.597195 4.517532 12 H 2.772482 3.485659 2.454741 3.918664 4.719354 13 H 3.484812 4.077091 3.707904 4.469569 5.449281 14 C 3.591705 4.424046 3.525637 2.498910 2.636492 15 H 3.916962 4.554438 3.808329 2.762269 2.450003 16 H 4.462845 5.376554 4.310122 3.477858 3.707250 6 7 8 9 10 6 H 0.000000 7 C 2.118925 0.000000 8 H 2.546201 1.077859 0.000000 9 C 2.689550 3.106240 2.849947 0.000000 10 H 2.546599 3.527072 3.223766 1.078546 0.000000 11 C 3.895595 3.780514 3.276765 1.315296 2.072329 12 H 4.463414 3.930436 3.508979 2.094361 3.044146 13 H 4.590142 4.577382 3.902088 2.087827 2.409499 14 C 3.158322 1.314747 2.073157 4.361609 4.837296 15 H 3.461256 2.095463 3.045645 4.960109 5.435995 16 H 4.060717 2.086102 2.409792 5.033816 5.522021 11 12 13 14 15 11 C 0.000000 12 H 1.074671 0.000000 13 H 1.073424 1.825525 0.000000 14 C 4.931921 4.894452 5.751984 0.000000 15 H 5.648002 5.573250 6.546492 1.075113 0.000000 16 H 5.404921 5.293188 6.130146 1.073199 1.825501 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 0.648594 0.890200 0.474997 2 1 0 0.992825 1.911240 0.625905 3 1 0 0.517739 0.443403 1.455754 4 6 0 -0.706114 0.935679 -0.255944 5 1 0 -1.351189 1.668582 0.221185 6 1 0 -0.545523 1.267079 -1.279542 7 6 0 -1.371374 -0.415112 -0.290580 8 1 0 -0.793829 -1.208208 -0.736922 9 6 0 1.687272 0.126330 -0.306406 10 1 0 1.882358 0.498862 -1.299594 11 6 0 2.350896 -0.919008 0.137300 12 1 0 2.183091 -1.327901 1.116874 13 1 0 3.093481 -1.408910 -0.463370 14 6 0 -2.574404 -0.666547 0.176387 15 1 0 -3.183556 0.094450 0.629912 16 1 0 -3.004614 -1.647843 0.115279 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3385290 1.8746127 1.6340485 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 217.5321968925 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) = -231.692343704 A.U. after 11 cycles Convg = 0.7841D-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 -0.004537541 -0.002973432 0.001527524 2 1 0.000322471 -0.000741980 -0.001074027 3 1 0.001180497 -0.000040291 0.000183342 4 6 0.004711618 0.002969894 0.000626911 5 1 -0.000432506 0.000886337 -0.002511429 6 1 -0.000273316 -0.001343025 0.001423371 7 6 0.000149568 0.000136048 -0.000895991 8 1 -0.000185861 0.000233466 0.001892497 9 6 0.001054464 -0.001365662 0.001156493 10 1 -0.000894703 0.000055108 0.000302468 11 6 -0.000347966 -0.000352188 -0.001706437 12 1 0.000142542 -0.000267818 0.000520254 13 1 -0.000227346 0.000402251 -0.000581792 14 6 0.000015156 0.002101477 -0.000762354 15 1 0.000013662 -0.000362410 -0.000246863 16 1 -0.000690739 0.000662224 0.000146034 ------------------------------------------------------------------- Cartesian Forces: Max 0.004711618 RMS 0.001425367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006141277 RMS 0.001103792 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= -3.22D-03 DEPred=-3.50D-03 R= 9.22D-01 SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1848D-01 Trust test= 9.22D-01 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00568 0.00570 0.01670 0.01677 Eigenvalues --- 0.03181 0.03202 0.03202 0.03313 0.04090 Eigenvalues --- 0.04254 0.05324 0.05402 0.09176 0.09246 Eigenvalues --- 0.12748 0.12917 0.15809 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.20952 0.21960 Eigenvalues --- 0.21992 0.22150 0.29516 0.30871 0.31814 Eigenvalues --- 0.35084 0.35153 0.35212 0.35277 0.36338 Eigenvalues --- 0.36541 0.36783 0.36793 0.36986 0.37109 Eigenvalues --- 0.62983 0.63285 RFO step: Lambda=-5.88699776D-04 EMin= 2.53542110D-03 Quartic linear search produced a step of -0.04150. Iteration 1 RMS(Cart)= 0.05450085 RMS(Int)= 0.00071807 Iteration 2 RMS(Cart)= 0.00113171 RMS(Int)= 0.00003742 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00003742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05606 -0.00054 -0.00003 -0.00140 -0.00143 2.05463 R2 2.05158 -0.00111 0.00007 -0.00316 -0.00309 2.04849 R3 2.91016 0.00614 -0.00005 0.02059 0.02054 2.93070 R4 2.84900 0.00117 0.00056 0.00242 0.00298 2.85199 R5 2.05357 -0.00173 0.00007 -0.00485 -0.00477 2.04879 R6 2.05569 0.00017 -0.00010 0.00068 0.00057 2.05627 R7 2.84616 0.00173 0.00068 0.00390 0.00459 2.85075 R8 2.03686 -0.00182 -0.00006 -0.00466 -0.00472 2.03214 R9 2.48451 0.00239 0.00008 0.00344 0.00352 2.48803 R10 2.03816 -0.00084 -0.00011 -0.00198 -0.00209 2.03607 R11 2.48555 0.00157 0.00004 0.00230 0.00234 2.48789 R12 2.03083 -0.00024 -0.00021 -0.00018 -0.00039 2.03044 R13 2.02848 0.00011 0.00001 0.00027 0.00028 2.02876 R14 2.03167 -0.00039 -0.00025 -0.00047 -0.00072 2.03095 R15 2.02805 0.00036 0.00003 0.00086 0.00089 2.02894 A1 1.87449 0.00028 -0.00099 0.00592 0.00496 1.87945 A2 1.89277 0.00072 -0.00033 0.00769 0.00734 1.90011 A3 1.90646 -0.00090 -0.00138 -0.00333 -0.00469 1.90177 A4 1.91230 -0.00076 -0.00012 -0.00545 -0.00556 1.90674 A5 1.92063 0.00018 -0.00063 0.00124 0.00063 1.92127 A6 1.95521 0.00048 0.00318 -0.00547 -0.00229 1.95292 A7 1.91103 0.00106 -0.00109 0.00516 0.00394 1.91498 A8 1.90260 -0.00137 0.00028 -0.00588 -0.00552 1.89708 A9 1.95302 0.00030 0.00327 -0.00612 -0.00286 1.95017 A10 1.87058 0.00018 -0.00083 0.00408 0.00332 1.87390 A11 1.93133 -0.00183 -0.00241 -0.01400 -0.01643 1.91489 A12 1.89314 0.00166 0.00051 0.01738 0.01802 1.91117 A13 2.01836 -0.00105 -0.00120 -0.00289 -0.00415 2.01421 A14 2.17429 0.00099 0.00184 0.00037 0.00215 2.17644 A15 2.09054 0.00006 -0.00064 0.00254 0.00184 2.09238 A16 2.01185 -0.00003 -0.00093 0.00182 0.00086 2.01271 A17 2.18394 -0.00001 0.00144 -0.00307 -0.00167 2.18226 A18 2.08736 0.00004 -0.00051 0.00138 0.00084 2.08820 A19 2.13069 -0.00075 0.00035 -0.00521 -0.00486 2.12584 A20 2.12115 0.00086 -0.00026 0.00566 0.00540 2.12655 A21 2.03134 -0.00011 -0.00009 -0.00045 -0.00054 2.03080 A22 2.13283 -0.00074 0.00026 -0.00496 -0.00472 2.12811 A23 2.11934 0.00107 -0.00019 0.00678 0.00657 2.12591 A24 2.03097 -0.00032 -0.00008 -0.00171 -0.00181 2.02916 D1 -0.81766 -0.00088 0.00296 -0.08883 -0.08588 -0.90353 D2 1.22361 -0.00085 0.00152 -0.08436 -0.08282 1.14079 D3 -2.96560 0.00050 0.00465 -0.07042 -0.06580 -3.03140 D4 1.22341 -0.00056 0.00153 -0.08039 -0.07886 1.14455 D5 -3.01850 -0.00053 0.00009 -0.07593 -0.07581 -3.09432 D6 -0.92453 0.00082 0.00322 -0.06199 -0.05878 -0.98332 D7 -2.92308 -0.00054 0.00289 -0.08637 -0.08348 -3.00656 D8 -0.88181 -0.00051 0.00145 -0.08191 -0.08043 -0.96224 D9 1.21216 0.00084 0.00458 -0.06797 -0.06340 1.14876 D10 -1.09083 -0.00016 -0.00217 0.03112 0.02892 -1.06191 D11 2.04100 0.00014 -0.00177 0.04664 0.04485 2.08585 D12 3.13858 -0.00007 0.00013 0.02519 0.02532 -3.11929 D13 -0.01278 0.00023 0.00053 0.04071 0.04125 0.02847 D14 1.00663 0.00044 -0.00152 0.03503 0.03353 1.04016 D15 -2.14472 0.00075 -0.00111 0.05055 0.04945 -2.09527 D16 -0.99142 0.00041 -0.00153 0.00774 0.00627 -0.98515 D17 2.15138 0.00004 -0.00158 -0.01272 -0.01422 2.13715 D18 -3.12783 0.00014 -0.00057 0.01543 0.01476 -3.11307 D19 0.01497 -0.00023 -0.00062 -0.00504 -0.00573 0.00924 D20 1.10808 -0.00001 0.00146 0.00810 0.00956 1.11764 D21 -2.03231 -0.00039 0.00141 -0.01237 -0.01093 -2.04325 D22 -0.00234 0.00017 -0.00161 0.01394 0.01235 0.01001 D23 3.12923 0.00070 -0.00044 0.02666 0.02624 -3.12772 D24 3.14050 -0.00022 -0.00166 -0.00732 -0.00899 3.13151 D25 -0.01112 0.00031 -0.00049 0.00541 0.00490 -0.00622 D26 0.01855 -0.00055 -0.00247 -0.01374 -0.01621 0.00234 D27 -3.12088 -0.00064 -0.00181 -0.01817 -0.01998 -3.14086 D28 -3.13319 -0.00023 -0.00205 0.00240 0.00035 -3.13284 D29 0.01057 -0.00033 -0.00139 -0.00202 -0.00342 0.00715 Item Value Threshold Converged? Maximum Force 0.006141 0.000450 NO RMS Force 0.001104 0.000300 NO Maximum Displacement 0.171644 0.001800 NO RMS Displacement 0.054567 0.001200 NO Predicted change in Energy=-3.026574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501503 -0.604491 1.123600 2 1 0 -0.389740 -1.166661 2.047515 3 1 0 -1.506384 -0.198353 1.104762 4 6 0 0.521277 0.561300 1.119011 5 1 0 0.433616 1.128494 2.038816 6 1 0 1.525735 0.143918 1.089292 7 6 0 0.320723 1.475798 -0.063867 8 1 0 0.361835 0.999759 -1.027248 9 6 0 -0.297419 -1.536804 -0.045522 10 1 0 0.670831 -2.006650 -0.096651 11 6 0 -1.195654 -1.793643 -0.973136 12 1 0 -2.168843 -1.338439 -0.960423 13 1 0 -0.995454 -2.467973 -1.784157 14 6 0 0.086363 2.768697 0.019525 15 1 0 0.029223 3.276208 0.965156 16 1 0 -0.061889 3.374440 -0.854468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087265 0.000000 3 H 1.084015 1.753082 0.000000 4 C 1.550861 2.162851 2.165337 0.000000 5 H 2.171475 2.438386 2.529145 1.084175 0.000000 6 H 2.161246 2.510946 3.051414 1.088129 1.750345 7 C 2.532535 3.456194 2.739853 1.508551 2.134160 8 H 2.818708 3.835675 3.077528 2.196382 3.069605 9 C 1.509206 2.127518 2.139205 2.535437 3.461602 10 H 2.197596 2.535318 3.074670 2.845095 3.800739 11 C 2.508431 3.188564 2.638023 3.587574 4.501695 12 H 2.768005 3.498915 2.450232 3.894843 4.674824 13 H 3.488782 4.091701 3.709188 4.461542 5.439847 14 C 3.597633 4.452691 3.538073 2.504120 2.624573 15 H 3.920026 4.591962 3.801336 2.763424 2.434945 16 H 4.465188 5.399128 4.323193 3.485463 3.696064 6 7 8 9 10 6 H 0.000000 7 C 2.134416 0.000000 8 H 2.562590 1.075364 0.000000 9 C 2.726998 3.075420 2.798670 0.000000 10 H 2.600435 3.500156 3.162275 1.077440 0.000000 11 C 3.926029 3.716909 3.198717 1.316534 2.073009 12 H 4.477568 3.862859 3.446152 2.092516 3.042426 13 H 4.629803 4.499450 3.800040 2.092172 2.415989 14 C 3.178939 1.316611 2.073828 4.323061 4.812383 15 H 3.473643 2.094119 3.043440 4.928819 5.426572 16 H 4.090846 2.091957 2.418368 4.982990 5.483365 11 12 13 14 15 11 C 0.000000 12 H 1.074463 0.000000 13 H 1.073572 1.825165 0.000000 14 C 4.841889 4.786942 5.643253 0.000000 15 H 5.564233 5.462080 6.450140 1.074732 0.000000 16 H 5.292313 5.163497 5.989128 1.073670 1.824550 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 0.662615 0.921675 0.469448 2 1 0 1.029190 1.938629 0.585956 3 1 0 0.534924 0.502070 1.460768 4 6 0 -0.711128 0.962967 -0.249090 5 1 0 -1.370902 1.654663 0.262464 6 1 0 -0.565163 1.340199 -1.259247 7 6 0 -1.351648 -0.401549 -0.308727 8 1 0 -0.760302 -1.168781 -0.775709 9 6 0 1.679283 0.119655 -0.305698 10 1 0 1.887866 0.478085 -1.300132 11 6 0 2.296249 -0.953564 0.142424 12 1 0 2.108786 -1.345609 1.125089 13 1 0 3.012843 -1.485565 -0.454254 14 6 0 -2.538553 -0.694420 0.180098 15 1 0 -3.153122 0.044248 0.661475 16 1 0 -2.945026 -1.686525 0.122860 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0251458 1.9248800 1.6563641 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 217.6507493429 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) = -231.692602984 A.U. after 11 cycles Convg = 0.3297D-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 -0.001433169 -0.000411847 0.000182796 2 1 0.000612060 0.000588379 -0.000061240 3 1 0.000146260 0.000086288 0.000008654 4 6 0.001839583 0.000514763 -0.000225771 5 1 -0.000445521 -0.000330727 0.000289157 6 1 -0.000518771 -0.000130871 0.000006906 7 6 -0.000662466 0.000392137 -0.000547829 8 1 0.000164886 0.000290845 0.000084466 9 6 0.000262403 -0.000227684 -0.000405042 10 1 -0.000208170 -0.000337011 0.000299612 11 6 0.000254989 0.000273599 -0.000204429 12 1 -0.000077058 -0.000177453 0.000160880 13 1 -0.000003591 0.000036014 0.000094705 14 6 -0.000281814 -0.000543890 0.000179324 15 1 0.000070538 0.000091849 0.000049587 16 1 0.000279839 -0.000114391 0.000088223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001839583 RMS 0.000449747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000709276 RMS 0.000265578 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.59D-04 DEPred=-3.03D-04 R= 8.57D-01 SS= 1.41D+00 RLast= 2.53D-01 DXNew= 8.4853D-01 7.5900D-01 Trust test= 8.57D-01 RLast= 2.53D-01 DXMaxT set to 7.59D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00511 0.00574 0.01674 0.01747 Eigenvalues --- 0.03160 0.03202 0.03271 0.03314 0.04123 Eigenvalues --- 0.04215 0.05262 0.05404 0.08928 0.09213 Eigenvalues --- 0.12714 0.13226 0.15786 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16155 0.20782 0.21966 Eigenvalues --- 0.22038 0.22367 0.28776 0.30878 0.31257 Eigenvalues --- 0.35019 0.35127 0.35191 0.35341 0.36305 Eigenvalues --- 0.36361 0.36783 0.36818 0.36986 0.37078 Eigenvalues --- 0.62977 0.63641 RFO step: Lambda=-8.40306062D-05 EMin= 3.32949232D-03 Quartic linear search produced a step of -0.09957. Iteration 1 RMS(Cart)= 0.02414595 RMS(Int)= 0.00025352 Iteration 2 RMS(Cart)= 0.00038416 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05463 -0.00029 0.00014 -0.00105 -0.00091 2.05373 R2 2.04849 -0.00010 0.00031 -0.00101 -0.00070 2.04779 R3 2.93070 0.00042 -0.00205 0.00609 0.00405 2.93475 R4 2.85199 0.00034 -0.00030 0.00135 0.00105 2.85304 R5 2.04879 0.00011 0.00048 -0.00088 -0.00040 2.04839 R6 2.05627 -0.00043 -0.00006 -0.00088 -0.00093 2.05533 R7 2.85075 0.00024 -0.00046 0.00138 0.00092 2.85167 R8 2.03214 -0.00020 0.00047 -0.00154 -0.00107 2.03107 R9 2.48803 -0.00055 -0.00035 0.00001 -0.00034 2.48769 R10 2.03607 -0.00005 0.00021 -0.00056 -0.00035 2.03572 R11 2.48789 -0.00018 -0.00023 0.00027 0.00004 2.48792 R12 2.03044 0.00000 0.00004 0.00002 0.00006 2.03050 R13 2.02876 -0.00009 -0.00003 -0.00017 -0.00019 2.02856 R14 2.03095 0.00008 0.00007 0.00017 0.00024 2.03119 R15 2.02894 -0.00017 -0.00009 -0.00023 -0.00031 2.02863 A1 1.87945 0.00026 -0.00049 0.00363 0.00313 1.88257 A2 1.90011 -0.00071 -0.00073 -0.00509 -0.00583 1.89428 A3 1.90177 0.00005 0.00047 -0.00096 -0.00051 1.90126 A4 1.90674 -0.00018 0.00055 -0.00103 -0.00048 1.90627 A5 1.92127 0.00008 -0.00006 0.00413 0.00407 1.92534 A6 1.95292 0.00048 0.00023 -0.00061 -0.00038 1.95254 A7 1.91498 -0.00069 -0.00039 -0.00543 -0.00583 1.90915 A8 1.89708 -0.00021 0.00055 -0.00137 -0.00082 1.89626 A9 1.95017 0.00048 0.00028 -0.00075 -0.00047 1.94970 A10 1.87390 0.00023 -0.00033 0.00280 0.00246 1.87636 A11 1.91489 0.00003 0.00164 -0.00333 -0.00171 1.91318 A12 1.91117 0.00015 -0.00179 0.00829 0.00649 1.91766 A13 2.01421 0.00047 0.00041 0.00188 0.00230 2.01650 A14 2.17644 -0.00055 -0.00021 -0.00268 -0.00289 2.17355 A15 2.09238 0.00008 -0.00018 0.00084 0.00066 2.09304 A16 2.01271 -0.00005 -0.00009 0.00048 0.00039 2.01310 A17 2.18226 0.00003 0.00017 -0.00107 -0.00090 2.18136 A18 2.08820 0.00002 -0.00008 0.00061 0.00053 2.08872 A19 2.12584 -0.00002 0.00048 -0.00144 -0.00096 2.12487 A20 2.12655 -0.00001 -0.00054 0.00132 0.00078 2.12733 A21 2.03080 0.00004 0.00005 0.00013 0.00018 2.03097 A22 2.12811 0.00011 0.00047 -0.00064 -0.00017 2.12794 A23 2.12591 -0.00013 -0.00065 0.00091 0.00026 2.12616 A24 2.02916 0.00002 0.00018 -0.00026 -0.00008 2.02908 D1 -0.90353 0.00019 0.00855 0.01559 0.02414 -0.87939 D2 1.14079 -0.00004 0.00825 0.01511 0.02336 1.16415 D3 -3.03140 0.00031 0.00655 0.02408 0.03063 -3.00077 D4 1.14455 0.00000 0.00785 0.01646 0.02432 1.16886 D5 -3.09432 -0.00024 0.00755 0.01598 0.02353 -3.07079 D6 -0.98332 0.00012 0.00585 0.02495 0.03080 -0.95252 D7 -3.00656 0.00030 0.00831 0.02057 0.02889 -2.97768 D8 -0.96224 0.00006 0.00801 0.02009 0.02810 -0.93414 D9 1.14876 0.00042 0.00631 0.02907 0.03537 1.18413 D10 -1.06191 0.00050 -0.00288 0.03418 0.03130 -1.03060 D11 2.08585 0.00036 -0.00447 0.03061 0.02614 2.11200 D12 -3.11929 0.00011 -0.00252 0.02795 0.02543 -3.09386 D13 0.02847 -0.00003 -0.00411 0.02437 0.02027 0.04874 D14 1.04016 -0.00005 -0.00334 0.02679 0.02345 1.06360 D15 -2.09527 -0.00018 -0.00492 0.02321 0.01829 -2.07698 D16 -0.98515 -0.00035 -0.00062 -0.01396 -0.01459 -0.99974 D17 2.13715 -0.00021 0.00142 -0.01148 -0.01007 2.12708 D18 -3.11307 0.00018 -0.00147 -0.00426 -0.00572 -3.11879 D19 0.00924 0.00032 0.00057 -0.00178 -0.00120 0.00803 D20 1.11764 -0.00021 -0.00095 -0.01059 -0.01155 1.10609 D21 -2.04325 -0.00007 0.00109 -0.00811 -0.00703 -2.05027 D22 0.01001 0.00000 -0.00123 0.00208 0.00085 0.01086 D23 -3.12772 -0.00029 -0.00261 -0.00327 -0.00588 -3.13360 D24 3.13151 0.00015 0.00090 0.00467 0.00557 3.13708 D25 -0.00622 -0.00014 -0.00049 -0.00068 -0.00116 -0.00738 D26 0.00234 -0.00015 0.00161 -0.00447 -0.00286 -0.00052 D27 -3.14086 0.00009 0.00199 0.00073 0.00272 -3.13814 D28 -3.13284 -0.00029 -0.00003 -0.00819 -0.00822 -3.14106 D29 0.00715 -0.00005 0.00034 -0.00299 -0.00265 0.00450 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.076385 0.001800 NO RMS Displacement 0.024210 0.001200 NO Predicted change in Energy=-4.555153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505522 -0.599084 1.118755 2 1 0 -0.397547 -1.145990 2.051674 3 1 0 -1.506441 -0.184803 1.090232 4 6 0 0.528126 0.559863 1.103452 5 1 0 0.453327 1.120924 2.027892 6 1 0 1.527815 0.133685 1.059345 7 6 0 0.312509 1.484670 -0.069339 8 1 0 0.344993 1.019966 -1.037937 9 6 0 -0.299517 -1.551724 -0.034250 10 1 0 0.656806 -2.047071 -0.057875 11 6 0 -1.185960 -1.800727 -0.975274 12 1 0 -2.149476 -1.325241 -0.984428 13 1 0 -0.987701 -2.491643 -1.772559 14 6 0 0.079761 2.776410 0.031787 15 1 0 0.036250 3.273238 0.983937 16 1 0 -0.074706 3.393125 -0.833207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086786 0.000000 3 H 1.083642 1.754394 0.000000 4 C 1.553004 2.160077 2.166602 0.000000 5 H 2.168950 2.421456 2.534723 1.083961 0.000000 6 H 2.162161 2.515811 3.051081 1.087636 1.751355 7 C 2.534319 3.453006 2.727696 1.509039 2.133194 8 H 2.827724 3.845573 3.067309 2.197904 3.069403 9 C 1.509762 2.127277 2.142334 2.537353 3.458647 10 H 2.198211 2.524639 3.076658 2.856807 3.798422 11 C 2.508366 3.195731 2.642013 3.582120 4.499145 12 H 2.766454 3.509887 2.453224 3.883609 4.672513 13 H 3.489122 4.096807 3.712973 4.458796 5.437888 14 C 3.594164 4.437679 3.522091 2.502514 2.620042 15 H 3.912361 4.567036 3.788040 2.760186 2.428220 16 H 4.464693 5.387980 4.307093 3.484455 3.691558 6 7 8 9 10 6 H 0.000000 7 C 2.139172 0.000000 8 H 2.565765 1.074796 0.000000 9 C 2.715823 3.097659 2.834849 0.000000 10 H 2.600487 3.548502 3.234883 1.077256 0.000000 11 C 3.904638 3.722897 3.209993 1.316553 2.073185 12 H 4.452858 3.846344 3.424214 2.092005 3.042164 13 H 4.608671 4.516920 3.827159 2.092550 2.417063 14 C 3.183823 1.316431 2.073585 4.345222 4.858702 15 H 3.476671 2.093964 3.043112 4.942641 5.456752 16 H 4.095579 2.091800 2.418665 5.014020 5.543643 11 12 13 14 15 11 C 0.000000 12 H 1.074493 0.000000 13 H 1.073468 1.825203 0.000000 14 C 4.854524 4.777629 5.669879 0.000000 15 H 5.574713 5.458743 6.471522 1.074858 0.000000 16 H 5.313301 5.156599 6.028800 1.073504 1.824472 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 0.659078 0.911274 0.479624 2 1 0 1.012402 1.930396 0.612504 3 1 0 0.519470 0.477031 1.462590 4 6 0 -0.706435 0.954540 -0.258836 5 1 0 -1.364708 1.654591 0.242737 6 1 0 -0.544078 1.324179 -1.268766 7 6 0 -1.357269 -0.406012 -0.308966 8 1 0 -0.773703 -1.182097 -0.769759 9 6 0 1.693394 0.131368 -0.295824 10 1 0 1.929653 0.522193 -1.271486 11 6 0 2.297948 -0.956074 0.134636 12 1 0 2.087477 -1.374807 1.101538 13 1 0 3.029867 -1.470537 -0.458624 14 6 0 -2.548625 -0.681823 0.178465 15 1 0 -3.157610 0.068286 0.649417 16 1 0 -2.967314 -1.668879 0.125257 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0806570 1.9134565 1.6506746 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 217.5207727535 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) = -231.692649188 A.U. after 10 cycles Convg = 0.6337D-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 0.000383128 -0.000227570 -0.000105179 2 1 0.000090077 0.000165439 0.000111689 3 1 -0.000007790 -0.000090050 -0.000046377 4 6 -0.000185393 0.000111853 -0.000191910 5 1 0.000001413 -0.000027896 0.000372094 6 1 -0.000293031 0.000220952 -0.000255196 7 6 0.000348810 0.000009868 0.000167208 8 1 0.000003854 -0.000100026 -0.000250016 9 6 -0.000452015 0.000022153 -0.000002124 10 1 -0.000009207 -0.000006946 0.000123567 11 6 0.000048306 0.000111161 0.000014809 12 1 -0.000009434 -0.000043928 -0.000025520 13 1 0.000087990 0.000084723 -0.000015886 14 6 0.000097108 -0.000160354 0.000153081 15 1 -0.000059518 0.000022650 -0.000040850 16 1 -0.000044297 -0.000092029 -0.000009391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452015 RMS 0.000160774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000345565 RMS 0.000126810 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.62D-05 DEPred=-4.56D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.2765D+00 3.2192D-01 Trust test= 1.01D+00 RLast= 1.07D-01 DXMaxT set to 7.59D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00332 0.00373 0.00573 0.01675 0.01791 Eigenvalues --- 0.03161 0.03203 0.03254 0.03342 0.04195 Eigenvalues --- 0.04956 0.05293 0.05443 0.09119 0.09172 Eigenvalues --- 0.12709 0.13489 0.15933 0.15999 0.16000 Eigenvalues --- 0.16000 0.16052 0.16127 0.21244 0.21952 Eigenvalues --- 0.21977 0.22281 0.28733 0.30884 0.31969 Eigenvalues --- 0.34954 0.35126 0.35200 0.35501 0.36350 Eigenvalues --- 0.36780 0.36785 0.36902 0.36991 0.37234 Eigenvalues --- 0.62973 0.63647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.09291526D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02446 -0.02446 Iteration 1 RMS(Cart)= 0.01194946 RMS(Int)= 0.00005935 Iteration 2 RMS(Cart)= 0.00009083 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05373 0.00002 -0.00002 -0.00016 -0.00018 2.05355 R2 2.04779 -0.00003 -0.00002 -0.00031 -0.00033 2.04746 R3 2.93475 -0.00010 0.00010 0.00110 0.00119 2.93595 R4 2.85304 -0.00022 0.00003 -0.00045 -0.00042 2.85261 R5 2.04839 0.00030 -0.00001 0.00066 0.00065 2.04904 R6 2.05533 -0.00035 -0.00002 -0.00117 -0.00119 2.05414 R7 2.85167 -0.00026 0.00002 -0.00054 -0.00052 2.85115 R8 2.03107 0.00027 -0.00003 0.00040 0.00038 2.03145 R9 2.48769 -0.00022 -0.00001 -0.00030 -0.00031 2.48738 R10 2.03572 -0.00001 -0.00001 -0.00016 -0.00017 2.03555 R11 2.48792 -0.00010 0.00000 -0.00007 -0.00007 2.48785 R12 2.03050 -0.00001 0.00000 -0.00003 -0.00003 2.03047 R13 2.02856 -0.00003 0.00000 -0.00010 -0.00011 2.02845 R14 2.03119 -0.00002 0.00001 -0.00004 -0.00004 2.03115 R15 2.02863 -0.00004 -0.00001 -0.00014 -0.00015 2.02848 A1 1.88257 0.00002 0.00008 0.00083 0.00091 1.88348 A2 1.89428 -0.00013 -0.00014 -0.00142 -0.00156 1.89272 A3 1.90126 0.00016 -0.00001 0.00199 0.00198 1.90324 A4 1.90627 0.00002 -0.00001 -0.00074 -0.00076 1.90551 A5 1.92534 -0.00012 0.00010 -0.00072 -0.00062 1.92472 A6 1.95254 0.00005 -0.00001 0.00009 0.00008 1.95262 A7 1.90915 -0.00019 -0.00014 -0.00130 -0.00145 1.90770 A8 1.89626 0.00010 -0.00002 -0.00048 -0.00050 1.89576 A9 1.94970 0.00014 -0.00001 0.00041 0.00040 1.95010 A10 1.87636 0.00005 0.00006 0.00100 0.00106 1.87742 A11 1.91318 0.00020 -0.00004 0.00213 0.00209 1.91527 A12 1.91766 -0.00030 0.00016 -0.00177 -0.00161 1.91605 A13 2.01650 0.00004 0.00006 0.00051 0.00056 2.01707 A14 2.17355 -0.00004 -0.00007 -0.00068 -0.00075 2.17279 A15 2.09304 0.00000 0.00002 0.00015 0.00016 2.09320 A16 2.01310 -0.00020 0.00001 -0.00101 -0.00100 2.01210 A17 2.18136 0.00020 -0.00002 0.00071 0.00069 2.18205 A18 2.08872 0.00000 0.00001 0.00029 0.00030 2.08903 A19 2.12487 0.00010 -0.00002 0.00031 0.00029 2.12516 A20 2.12733 -0.00011 0.00002 -0.00038 -0.00036 2.12697 A21 2.03097 0.00001 0.00000 0.00008 0.00008 2.03105 A22 2.12794 0.00012 0.00000 0.00057 0.00056 2.12850 A23 2.12616 -0.00013 0.00001 -0.00059 -0.00059 2.12557 A24 2.02908 0.00002 0.00000 0.00003 0.00003 2.02911 D1 -0.87939 0.00012 0.00059 0.00081 0.00140 -0.87798 D2 1.16415 0.00013 0.00057 0.00101 0.00158 1.16573 D3 -3.00077 -0.00010 0.00075 -0.00126 -0.00051 -3.00128 D4 1.16886 0.00008 0.00059 0.00059 0.00119 1.17005 D5 -3.07079 0.00009 0.00058 0.00079 0.00137 -3.06942 D6 -0.95252 -0.00014 0.00075 -0.00148 -0.00073 -0.95324 D7 -2.97768 -0.00002 0.00071 -0.00078 -0.00007 -2.97775 D8 -0.93414 -0.00001 0.00069 -0.00058 0.00011 -0.93404 D9 1.18413 -0.00024 0.00087 -0.00285 -0.00199 1.18214 D10 -1.03060 0.00006 0.00077 0.01777 0.01854 -1.01206 D11 2.11200 0.00014 0.00064 0.02201 0.02265 2.13465 D12 -3.09386 0.00001 0.00062 0.01598 0.01660 -3.07726 D13 0.04874 0.00009 0.00050 0.02022 0.02071 0.06945 D14 1.06360 0.00003 0.00057 0.01737 0.01795 1.08155 D15 -2.07698 0.00011 0.00045 0.02161 0.02206 -2.05493 D16 -0.99974 -0.00002 -0.00036 -0.00586 -0.00622 -1.00596 D17 2.12708 -0.00006 -0.00025 -0.00825 -0.00850 2.11858 D18 -3.11879 -0.00001 -0.00014 -0.00595 -0.00609 -3.12488 D19 0.00803 -0.00005 -0.00003 -0.00834 -0.00837 -0.00034 D20 1.10609 -0.00001 -0.00028 -0.00739 -0.00768 1.09841 D21 -2.05027 -0.00005 -0.00017 -0.00978 -0.00995 -2.06023 D22 0.01086 -0.00002 0.00002 0.00042 0.00044 0.01131 D23 -3.13360 0.00007 -0.00014 0.00273 0.00259 -3.13101 D24 3.13708 -0.00007 0.00014 -0.00206 -0.00192 3.13515 D25 -0.00738 0.00003 -0.00003 0.00025 0.00022 -0.00716 D26 -0.00052 -0.00006 -0.00007 -0.00419 -0.00426 -0.00477 D27 -3.13814 -0.00013 0.00007 -0.00553 -0.00546 3.13958 D28 -3.14106 0.00002 -0.00020 0.00022 0.00002 -3.14104 D29 0.00450 -0.00005 -0.00006 -0.00112 -0.00118 0.00331 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.048697 0.001800 NO RMS Displacement 0.011944 0.001200 NO Predicted change in Energy=-8.494364D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502917 -0.600716 1.124104 2 1 0 -0.390948 -1.144345 2.058357 3 1 0 -1.503383 -0.185649 1.097856 4 6 0 0.531276 0.558499 1.102926 5 1 0 0.459187 1.120104 2.027650 6 1 0 1.529903 0.131837 1.055180 7 6 0 0.313184 1.480349 -0.071379 8 1 0 0.348975 1.014744 -1.039650 9 6 0 -0.301969 -1.554893 -0.028229 10 1 0 0.647728 -2.062927 -0.044637 11 6 0 -1.182706 -1.787930 -0.978603 12 1 0 -2.139594 -1.299472 -0.995118 13 1 0 -0.985520 -2.477448 -1.777287 14 6 0 0.072186 2.770505 0.028488 15 1 0 0.023374 3.268094 0.979960 16 1 0 -0.086062 3.384847 -0.837413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086692 0.000000 3 H 1.083468 1.754757 0.000000 4 C 1.553636 2.159404 2.166477 0.000000 5 H 2.168701 2.418967 2.534008 1.084303 0.000000 6 H 2.161884 2.514890 3.050155 1.087003 1.751800 7 C 2.534962 3.452621 2.728109 1.508762 2.134718 8 H 2.831477 3.847960 3.072638 2.198186 3.071088 9 C 1.509538 2.128453 2.141563 2.537763 3.458557 10 H 2.197271 2.518973 3.075181 2.863972 3.802843 11 C 2.508578 3.203780 2.642313 3.574385 4.493333 12 H 2.767322 3.522149 2.454771 3.871355 4.663168 13 H 3.488996 4.104003 3.713081 4.451210 5.432045 14 C 3.591135 4.434062 3.516364 2.501629 2.621114 15 H 3.907103 4.561164 3.777993 2.759527 2.429290 16 H 4.461618 5.384424 4.301455 3.483427 3.692553 6 7 8 9 10 6 H 0.000000 7 C 2.137294 0.000000 8 H 2.561723 1.074996 0.000000 9 C 2.715619 3.097252 2.837206 0.000000 10 H 2.608605 3.559134 3.248286 1.077168 0.000000 11 C 3.896155 3.707073 3.194489 1.316516 2.073259 12 H 4.440447 3.820577 3.398610 2.092123 3.042275 13 H 4.599846 4.501211 3.810563 2.092260 2.416899 14 C 3.184588 1.316266 2.073699 4.341921 4.868127 15 H 3.480144 2.094120 3.043424 4.937966 5.464376 16 H 4.095769 2.091249 2.418170 5.010233 5.553845 11 12 13 14 15 11 C 0.000000 12 H 1.074476 0.000000 13 H 1.073412 1.825186 0.000000 14 C 4.834079 4.743885 5.649829 0.000000 15 H 5.554636 5.426050 6.452250 1.074838 0.000000 16 H 5.289631 5.117100 6.004905 1.073426 1.824405 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 0.659794 0.915225 0.481035 2 1 0 1.010256 1.935293 0.613453 3 1 0 0.517327 0.481555 1.463652 4 6 0 -0.704428 0.956622 -0.261238 5 1 0 -1.363332 1.657831 0.238626 6 1 0 -0.539217 1.324182 -1.270783 7 6 0 -1.353678 -0.404310 -0.313187 8 1 0 -0.770899 -1.178966 -0.777832 9 6 0 1.696275 0.134414 -0.290163 10 1 0 1.946806 0.534019 -1.258585 11 6 0 2.283410 -0.965187 0.133349 12 1 0 2.058379 -1.392923 1.092985 13 1 0 3.014242 -1.481720 -0.459350 14 6 0 -2.542175 -0.682481 0.179410 15 1 0 -3.149738 0.065301 0.655819 16 1 0 -2.959014 -1.670267 0.126781 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0337525 1.9242728 1.6561279 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 217.6092443816 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) = -231.692659303 A.U. after 9 cycles Convg = 0.9768D-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 0.000294432 0.000022171 -0.000114132 2 1 -0.000048795 0.000004870 0.000028709 3 1 -0.000122271 -0.000017746 0.000060015 4 6 -0.000386921 -0.000163535 -0.000225201 5 1 0.000080456 0.000015600 0.000018178 6 1 0.000118533 0.000029465 -0.000040173 7 6 0.000040118 -0.000050480 0.000275453 8 1 0.000070277 -0.000036504 -0.000045799 9 6 -0.000093242 0.000136040 0.000077263 10 1 0.000034205 -0.000073425 -0.000004481 11 6 0.000030514 0.000110522 0.000037204 12 1 -0.000010354 -0.000020063 -0.000008277 13 1 0.000029363 -0.000029055 0.000004490 14 6 -0.000074725 0.000049226 0.000007908 15 1 0.000012757 -0.000001468 -0.000028632 16 1 0.000025654 0.000024382 -0.000042525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386921 RMS 0.000105095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000174158 RMS 0.000058185 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.01D-05 DEPred=-8.49D-06 R= 1.19D+00 SS= 1.41D+00 RLast= 5.33D-02 DXNew= 1.2765D+00 1.6000D-01 Trust test= 1.19D+00 RLast= 5.33D-02 DXMaxT set to 7.59D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00254 0.00345 0.00577 0.01671 0.01839 Eigenvalues --- 0.03167 0.03201 0.03233 0.03465 0.04202 Eigenvalues --- 0.04918 0.05368 0.05454 0.09148 0.09501 Eigenvalues --- 0.12726 0.13282 0.15845 0.15997 0.16000 Eigenvalues --- 0.16001 0.16098 0.16188 0.21173 0.21927 Eigenvalues --- 0.22166 0.23266 0.28856 0.30892 0.31942 Eigenvalues --- 0.35095 0.35168 0.35258 0.35956 0.36485 Eigenvalues --- 0.36665 0.36783 0.36953 0.37004 0.37227 Eigenvalues --- 0.63050 0.63885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.95329336D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23138 -0.21446 -0.01692 Iteration 1 RMS(Cart)= 0.00588053 RMS(Int)= 0.00001379 Iteration 2 RMS(Cart)= 0.00001941 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05355 0.00002 -0.00006 0.00002 -0.00003 2.05352 R2 2.04746 0.00010 -0.00009 0.00033 0.00025 2.04770 R3 2.93595 -0.00017 0.00034 -0.00051 -0.00016 2.93579 R4 2.85261 -0.00016 -0.00008 -0.00050 -0.00058 2.85203 R5 2.04904 0.00002 0.00014 -0.00005 0.00010 2.04913 R6 2.05414 0.00010 -0.00029 0.00040 0.00011 2.05425 R7 2.85115 -0.00015 -0.00011 -0.00044 -0.00054 2.85060 R8 2.03145 0.00006 0.00007 0.00008 0.00015 2.03159 R9 2.48738 0.00007 -0.00008 0.00018 0.00010 2.48748 R10 2.03555 0.00006 -0.00004 0.00019 0.00015 2.03570 R11 2.48785 -0.00007 -0.00002 -0.00010 -0.00012 2.48774 R12 2.03047 0.00000 -0.00001 0.00000 -0.00001 2.03046 R13 2.02845 0.00002 -0.00003 0.00007 0.00004 2.02850 R14 2.03115 -0.00003 0.00000 -0.00008 -0.00009 2.03106 R15 2.02848 0.00004 -0.00004 0.00015 0.00011 2.02859 A1 1.88348 -0.00005 0.00026 -0.00069 -0.00043 1.88305 A2 1.89272 0.00005 -0.00046 0.00042 -0.00004 1.89268 A3 1.90324 0.00003 0.00045 0.00007 0.00052 1.90376 A4 1.90551 0.00005 -0.00018 0.00029 0.00010 1.90562 A5 1.92472 0.00002 -0.00007 0.00019 0.00012 1.92484 A6 1.95262 -0.00009 0.00001 -0.00029 -0.00028 1.95234 A7 1.90770 -0.00001 -0.00043 0.00025 -0.00018 1.90752 A8 1.89576 0.00004 -0.00013 0.00049 0.00036 1.89612 A9 1.95010 0.00010 0.00008 0.00069 0.00077 1.95087 A10 1.87742 -0.00002 0.00029 -0.00058 -0.00030 1.87712 A11 1.91527 -0.00002 0.00046 -0.00033 0.00012 1.91540 A12 1.91605 -0.00010 -0.00026 -0.00055 -0.00082 1.91523 A13 2.01707 -0.00010 0.00017 -0.00062 -0.00046 2.01661 A14 2.17279 0.00016 -0.00022 0.00087 0.00065 2.17344 A15 2.09320 -0.00005 0.00005 -0.00022 -0.00017 2.09303 A16 2.01210 0.00002 -0.00023 0.00027 0.00005 2.01214 A17 2.18205 0.00001 0.00014 0.00000 0.00015 2.18220 A18 2.08903 -0.00004 0.00008 -0.00028 -0.00020 2.08883 A19 2.12516 0.00005 0.00005 0.00027 0.00032 2.12548 A20 2.12697 -0.00006 -0.00007 -0.00034 -0.00041 2.12656 A21 2.03105 0.00001 0.00002 0.00007 0.00009 2.03114 A22 2.12850 0.00002 0.00013 0.00006 0.00018 2.12868 A23 2.12557 -0.00002 -0.00013 -0.00003 -0.00016 2.12541 A24 2.02911 0.00000 0.00001 -0.00003 -0.00002 2.02909 D1 -0.87798 0.00002 0.00073 -0.00056 0.00018 -0.87781 D2 1.16573 0.00002 0.00076 -0.00083 -0.00007 1.16566 D3 -3.00128 -0.00002 0.00040 -0.00076 -0.00036 -3.00164 D4 1.17005 0.00001 0.00069 -0.00099 -0.00031 1.16975 D5 -3.06942 0.00001 0.00071 -0.00127 -0.00056 -3.06998 D6 -0.95324 -0.00003 0.00035 -0.00120 -0.00084 -0.95409 D7 -2.97775 0.00000 0.00047 -0.00074 -0.00027 -2.97802 D8 -0.93404 0.00000 0.00050 -0.00102 -0.00052 -0.93456 D9 1.18214 -0.00004 0.00014 -0.00095 -0.00081 1.18133 D10 -1.01206 0.00000 0.00482 0.00443 0.00925 -1.00281 D11 2.13465 0.00000 0.00568 0.00399 0.00967 2.14432 D12 -3.07726 0.00004 0.00427 0.00512 0.00939 -3.06787 D13 0.06945 0.00004 0.00514 0.00468 0.00981 0.07926 D14 1.08155 0.00003 0.00455 0.00482 0.00937 1.09092 D15 -2.05493 0.00003 0.00541 0.00437 0.00979 -2.04514 D16 -1.00596 -0.00004 -0.00169 -0.00561 -0.00730 -1.01326 D17 2.11858 -0.00001 -0.00214 -0.00351 -0.00565 2.11294 D18 -3.12488 -0.00008 -0.00151 -0.00616 -0.00767 -3.13255 D19 -0.00034 -0.00005 -0.00196 -0.00406 -0.00601 -0.00635 D20 1.09841 0.00001 -0.00197 -0.00492 -0.00689 1.09152 D21 -2.06023 0.00004 -0.00242 -0.00282 -0.00524 -2.06547 D22 0.01131 0.00000 0.00012 -0.00047 -0.00035 0.01095 D23 -3.13101 -0.00004 0.00050 -0.00230 -0.00180 -3.13280 D24 3.13515 0.00003 -0.00035 0.00172 0.00136 3.13652 D25 -0.00716 -0.00001 0.00003 -0.00011 -0.00008 -0.00724 D26 -0.00477 -0.00001 -0.00103 -0.00041 -0.00144 -0.00622 D27 3.13958 0.00001 -0.00122 0.00081 -0.00041 3.13917 D28 -3.14104 -0.00001 -0.00013 -0.00088 -0.00101 3.14114 D29 0.00331 0.00001 -0.00032 0.00034 0.00002 0.00334 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.023141 0.001800 NO RMS Displacement 0.005879 0.001200 NO Predicted change in Energy=-1.676690D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501551 -0.601562 1.126485 2 1 0 -0.387750 -1.144436 2.060935 3 1 0 -1.502192 -0.186449 1.102394 4 6 0 0.532664 0.557462 1.102347 5 1 0 0.462450 1.119596 2.026954 6 1 0 1.531361 0.130993 1.053021 7 6 0 0.313590 1.478610 -0.071957 8 1 0 0.354942 1.013233 -1.040201 9 6 0 -0.303099 -1.555891 -0.025753 10 1 0 0.643075 -2.070711 -0.039122 11 6 0 -1.181549 -1.781570 -0.979924 12 1 0 -2.135346 -1.287226 -0.999500 13 1 0 -0.985586 -2.471613 -1.778485 14 6 0 0.067338 2.767907 0.026888 15 1 0 0.014065 3.265731 0.977945 16 1 0 -0.089697 3.381525 -0.839821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086674 0.000000 3 H 1.083597 1.754572 0.000000 4 C 1.553551 2.159285 2.166574 0.000000 5 H 2.168531 2.418643 2.533848 1.084354 0.000000 6 H 2.162120 2.515074 3.050517 1.087062 1.751700 7 C 2.535317 3.452749 2.729210 1.508475 2.134591 8 H 2.834726 3.850217 3.078782 2.197686 3.070882 9 C 1.509231 2.128550 2.141475 2.537198 3.458020 10 H 2.197090 2.516113 3.075008 2.867480 3.805175 11 C 2.508341 3.206693 2.642588 3.570077 4.490079 12 H 2.767532 3.527144 2.455719 3.865089 4.658408 13 H 3.488586 4.106087 3.713264 4.447424 5.429085 14 C 3.589718 4.432931 3.514023 2.501840 2.621700 15 H 3.904342 4.558936 3.772541 2.760279 2.430508 16 H 4.461050 5.384008 4.300904 3.483487 3.693182 6 7 8 9 10 6 H 0.000000 7 C 2.136496 0.000000 8 H 2.558102 1.075073 0.000000 9 C 2.715616 3.096875 2.839458 0.000000 10 H 2.613298 3.564733 3.255133 1.077248 0.000000 11 C 3.892382 3.699813 3.189884 1.316453 2.073153 12 H 4.434966 3.808867 3.390472 2.092246 3.042334 13 H 4.596303 4.494926 3.806078 2.091986 2.416328 14 C 3.185848 1.316320 2.073711 4.339957 4.873198 15 H 3.483448 2.094233 3.043495 4.935184 5.468793 16 H 4.095930 2.091254 2.417988 5.008625 5.559223 11 12 13 14 15 11 C 0.000000 12 H 1.074471 0.000000 13 H 1.073434 1.825251 0.000000 14 C 4.824016 4.727515 5.640975 0.000000 15 H 5.544185 5.409221 6.443162 1.074791 0.000000 16 H 5.279140 5.099746 5.995243 1.073486 1.824403 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 0.660371 0.916872 0.481641 2 1 0 1.010486 1.937064 0.613883 3 1 0 0.516683 0.484181 1.464654 4 6 0 -0.702812 0.957647 -0.262396 5 1 0 -1.362287 1.659274 0.236237 6 1 0 -0.536717 1.324682 -1.272051 7 6 0 -1.352359 -0.402785 -0.315390 8 1 0 -0.771659 -1.175734 -0.785625 9 6 0 1.697286 0.135294 -0.287593 10 1 0 1.955587 0.538958 -1.252372 11 6 0 2.276167 -0.969753 0.132901 12 1 0 2.044319 -1.401514 1.089100 13 1 0 3.007620 -1.486457 -0.458923 14 6 0 -2.539072 -0.682817 0.180585 15 1 0 -3.145244 0.063153 0.661480 16 1 0 -2.956271 -1.670360 0.125133 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0115017 1.9294284 1.6588855 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 217.6537766819 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) = -231.692661004 A.U. after 9 cycles Convg = 0.4887D-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 0.000122501 0.000113639 -0.000049493 2 1 -0.000026466 -0.000022462 0.000004665 3 1 -0.000019776 0.000001404 0.000017097 4 6 -0.000241047 -0.000063756 0.000007102 5 1 0.000054205 0.000015094 -0.000000100 6 1 0.000060844 -0.000017392 -0.000004243 7 6 0.000071341 0.000007594 0.000037874 8 1 -0.000014957 0.000009122 -0.000005086 9 6 0.000016354 -0.000004278 0.000067059 10 1 0.000005946 -0.000000222 -0.000031532 11 6 -0.000029461 -0.000034599 0.000005421 12 1 0.000011461 0.000014684 -0.000010717 13 1 0.000003605 0.000002023 -0.000017609 14 6 0.000029583 -0.000005833 -0.000031992 15 1 -0.000017873 -0.000005721 0.000012930 16 1 -0.000026263 -0.000009298 -0.000001375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241047 RMS 0.000050110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000108631 RMS 0.000021002 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.70D-06 DEPred=-1.68D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 2.86D-02 DXNew= 1.2765D+00 8.5752D-02 Trust test= 1.01D+00 RLast= 2.86D-02 DXMaxT set to 7.59D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00352 0.00570 0.01690 0.01884 Eigenvalues --- 0.03171 0.03203 0.03282 0.03605 0.04185 Eigenvalues --- 0.04890 0.05296 0.05454 0.09112 0.09239 Eigenvalues --- 0.12706 0.13704 0.15828 0.16000 0.16000 Eigenvalues --- 0.16006 0.16162 0.16306 0.21004 0.22074 Eigenvalues --- 0.22165 0.22949 0.28930 0.30924 0.31399 Eigenvalues --- 0.35038 0.35097 0.35247 0.35905 0.36394 Eigenvalues --- 0.36732 0.36796 0.36998 0.37030 0.37414 Eigenvalues --- 0.63205 0.64001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.49486939D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00988 0.01813 -0.04770 0.01969 Iteration 1 RMS(Cart)= 0.00102781 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05352 0.00001 0.00001 0.00002 0.00003 2.05355 R2 2.04770 0.00002 0.00001 0.00007 0.00008 2.04778 R3 2.93579 -0.00011 -0.00005 -0.00039 -0.00044 2.93535 R4 2.85203 0.00001 -0.00004 0.00001 -0.00002 2.85201 R5 2.04913 0.00000 0.00003 0.00000 0.00002 2.04916 R6 2.05425 0.00006 -0.00001 0.00020 0.00019 2.05444 R7 2.85060 -0.00002 -0.00004 -0.00006 -0.00010 2.85050 R8 2.03159 0.00000 0.00003 -0.00002 0.00002 2.03161 R9 2.48748 -0.00002 0.00000 -0.00003 -0.00003 2.48745 R10 2.03570 0.00001 0.00000 0.00003 0.00003 2.03574 R11 2.48774 0.00003 0.00000 0.00003 0.00003 2.48777 R12 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R13 2.02850 0.00001 0.00000 0.00003 0.00004 2.02853 R14 2.03106 0.00001 -0.00001 0.00003 0.00002 2.03108 R15 2.02859 0.00000 0.00000 0.00000 0.00001 2.02860 A1 1.88305 -0.00001 -0.00004 -0.00021 -0.00025 1.88280 A2 1.89268 0.00002 0.00007 0.00007 0.00015 1.89282 A3 1.90376 -0.00002 0.00007 -0.00021 -0.00014 1.90362 A4 1.90562 0.00000 -0.00001 0.00007 0.00006 1.90568 A5 1.92484 0.00000 -0.00010 0.00019 0.00010 1.92493 A6 1.95234 0.00001 0.00001 0.00007 0.00007 1.95241 A7 1.90752 0.00003 0.00007 0.00029 0.00037 1.90789 A8 1.89612 0.00000 0.00001 -0.00001 0.00000 1.89612 A9 1.95087 0.00000 0.00003 0.00008 0.00011 1.95098 A10 1.87712 -0.00002 -0.00002 -0.00027 -0.00029 1.87683 A11 1.91540 -0.00001 0.00009 -0.00003 0.00006 1.91546 A12 1.91523 -0.00001 -0.00018 -0.00008 -0.00026 1.91497 A13 2.01661 0.00000 -0.00003 0.00004 0.00001 2.01662 A14 2.17344 0.00002 0.00004 0.00009 0.00013 2.17357 A15 2.09303 -0.00002 -0.00001 -0.00014 -0.00015 2.09288 A16 2.01214 0.00003 -0.00004 0.00021 0.00017 2.01232 A17 2.18220 0.00000 0.00004 -0.00004 0.00000 2.18219 A18 2.08883 -0.00002 0.00000 -0.00017 -0.00017 2.08866 A19 2.12548 0.00000 0.00003 -0.00002 0.00001 2.12549 A20 2.12656 0.00001 -0.00003 0.00003 0.00000 2.12655 A21 2.03114 0.00000 0.00000 0.00000 0.00000 2.03114 A22 2.12868 -0.00001 0.00002 -0.00004 -0.00002 2.12866 A23 2.12541 0.00000 -0.00002 -0.00001 -0.00003 2.12538 A24 2.02909 0.00001 0.00000 0.00005 0.00005 2.02914 D1 -0.87781 0.00000 -0.00043 0.00126 0.00082 -0.87698 D2 1.16566 0.00000 -0.00042 0.00110 0.00068 1.16634 D3 -3.00164 -0.00001 -0.00062 0.00104 0.00042 -3.00122 D4 1.16975 0.00000 -0.00045 0.00109 0.00064 1.17038 D5 -3.06998 0.00000 -0.00043 0.00093 0.00050 -3.06948 D6 -0.95409 -0.00001 -0.00064 0.00087 0.00024 -0.95385 D7 -2.97802 0.00001 -0.00057 0.00143 0.00086 -2.97716 D8 -0.93456 0.00001 -0.00056 0.00127 0.00072 -0.93384 D9 1.18133 0.00000 -0.00076 0.00122 0.00046 1.18179 D10 -1.00281 -0.00002 -0.00001 -0.00006 -0.00007 -1.00288 D11 2.14432 -0.00001 0.00022 0.00014 0.00035 2.14467 D12 -3.06787 0.00000 0.00006 0.00021 0.00027 -3.06760 D13 0.07926 0.00001 0.00028 0.00041 0.00068 0.07994 D14 1.09092 0.00000 0.00013 -0.00007 0.00007 1.09099 D15 -2.04514 0.00001 0.00035 0.00013 0.00049 -2.04466 D16 -1.01326 0.00002 0.00004 -0.00112 -0.00108 -1.01434 D17 2.11294 0.00000 -0.00010 -0.00195 -0.00205 2.11089 D18 -3.13255 -0.00002 -0.00013 -0.00152 -0.00166 -3.13421 D19 -0.00635 -0.00004 -0.00027 -0.00236 -0.00263 -0.00898 D20 1.09152 0.00001 -0.00006 -0.00113 -0.00119 1.09034 D21 -2.06547 -0.00001 -0.00019 -0.00196 -0.00216 -2.06762 D22 0.01095 -0.00001 -0.00001 0.00006 0.00005 0.01101 D23 -3.13280 0.00003 0.00017 0.00090 0.00107 -3.13173 D24 3.13652 -0.00003 -0.00015 -0.00080 -0.00095 3.13556 D25 -0.00724 0.00001 0.00003 0.00003 0.00006 -0.00717 D26 -0.00622 0.00001 -0.00008 0.00033 0.00025 -0.00596 D27 3.13917 -0.00002 -0.00021 -0.00029 -0.00050 3.13867 D28 3.14114 0.00002 0.00015 0.00053 0.00069 -3.14136 D29 0.00334 -0.00001 0.00002 -0.00008 -0.00006 0.00328 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004240 0.001800 NO RMS Displacement 0.001028 0.001200 YES Predicted change in Energy=-1.809970D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501457 -0.601173 1.126526 2 1 0 -0.388156 -1.143941 2.061119 3 1 0 -1.501971 -0.185647 1.102362 4 6 0 0.533139 0.557198 1.102215 5 1 0 0.463911 1.119367 2.026890 6 1 0 1.531709 0.130226 1.052448 7 6 0 0.314433 1.478507 -0.071962 8 1 0 0.356463 1.013365 -1.040299 9 6 0 -0.303334 -1.555998 -0.025340 10 1 0 0.642523 -2.071441 -0.038527 11 6 0 -1.181578 -1.781186 -0.979839 12 1 0 -2.134842 -1.285851 -1.000104 13 1 0 -0.985683 -2.471307 -1.778376 14 6 0 0.066687 2.767501 0.026898 15 1 0 0.011821 3.265038 0.978027 16 1 0 -0.090948 3.380941 -0.839831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086691 0.000000 3 H 1.083640 1.754459 0.000000 4 C 1.553320 2.159202 2.166447 0.000000 5 H 2.168605 2.418626 2.534267 1.084367 0.000000 6 H 2.161989 2.515313 3.050489 1.087163 1.751607 7 C 2.535177 3.452666 2.729061 1.508421 2.134597 8 H 2.835118 3.850613 3.079351 2.197651 3.070900 9 C 1.509218 2.128450 2.141566 2.537058 3.458018 10 H 2.197208 2.516161 3.075175 2.867577 3.805141 11 C 2.508340 3.206716 2.642718 3.569767 4.490129 12 H 2.767541 3.527341 2.455878 3.864543 4.658463 13 H 3.488600 4.106174 3.713414 4.447073 5.429024 14 C 3.588863 4.432190 3.512605 2.501864 2.621850 15 H 3.902960 4.557649 3.770180 2.760361 2.430721 16 H 4.460080 5.383159 4.299262 3.483468 3.693328 6 7 8 9 10 6 H 0.000000 7 C 2.136333 0.000000 8 H 2.557485 1.075081 0.000000 9 C 2.715209 3.097100 2.840264 0.000000 10 H 2.613086 3.565234 3.255980 1.077265 0.000000 11 C 3.891736 3.699714 3.190414 1.316469 2.073080 12 H 4.434167 3.808158 3.390370 2.092263 3.042291 13 H 4.595520 4.494795 3.806448 2.092015 2.416200 14 C 3.186417 1.316304 2.073613 4.339618 4.873522 15 H 3.484629 2.094217 3.043427 4.934415 5.468928 16 H 4.096447 2.091222 2.417805 5.008180 5.559545 11 12 13 14 15 11 C 0.000000 12 H 1.074467 0.000000 13 H 1.073454 1.825261 0.000000 14 C 4.823094 4.725582 5.640177 0.000000 15 H 5.542726 5.406640 6.441927 1.074802 0.000000 16 H 5.277938 5.097268 5.994182 1.073489 1.824446 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 0.659996 0.916609 0.481999 2 1 0 1.010141 1.936694 0.615118 3 1 0 0.515857 0.483471 1.464796 4 6 0 -0.702612 0.957785 -0.262587 5 1 0 -1.362367 1.659631 0.235395 6 1 0 -0.535904 1.324820 -1.272249 7 6 0 -1.352466 -0.402412 -0.316313 8 1 0 -0.772160 -1.175147 -0.787404 9 6 0 1.697405 0.135606 -0.287128 10 1 0 1.956388 0.539794 -1.251524 11 6 0 2.275769 -0.969949 0.132792 12 1 0 2.042908 -1.402713 1.088286 13 1 0 3.007307 -1.486460 -0.459130 14 6 0 -2.538539 -0.682962 0.180858 15 1 0 -3.144038 0.062494 0.663419 16 1 0 -2.955446 -1.670641 0.125574 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0096884 1.9298704 1.6592596 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 217.6606487166 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) = -231.692661178 A.U. after 8 cycles Convg = 0.6705D-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 0.000016344 0.000037420 0.000007164 2 1 -0.000007423 -0.000008784 0.000004717 3 1 0.000005072 -0.000009344 -0.000007126 4 6 -0.000005967 -0.000016648 0.000016162 5 1 0.000011078 0.000005755 -0.000006733 6 1 0.000004346 -0.000007842 0.000010227 7 6 -0.000024574 -0.000011683 -0.000010225 8 1 0.000016474 0.000004843 -0.000000299 9 6 0.000008908 0.000004125 -0.000007774 10 1 -0.000006639 0.000003806 0.000002191 11 6 0.000001088 0.000003314 -0.000017887 12 1 -0.000002497 -0.000004676 0.000004662 13 1 -0.000006368 -0.000004212 0.000004572 14 6 -0.000033246 0.000001367 -0.000005377 15 1 0.000014799 0.000002287 0.000002441 16 1 0.000008607 0.000000272 0.000003284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037420 RMS 0.000011429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031786 RMS 0.000007827 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.73D-07 DEPred=-1.81D-07 R= 9.58D-01 Trust test= 9.58D-01 RLast= 5.39D-03 DXMaxT set to 7.59D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.00360 0.00479 0.01690 0.01943 Eigenvalues --- 0.03199 0.03207 0.03269 0.03949 0.04452 Eigenvalues --- 0.05185 0.05293 0.05476 0.08984 0.09237 Eigenvalues --- 0.12867 0.13627 0.15970 0.15999 0.16001 Eigenvalues --- 0.16019 0.16194 0.16246 0.21339 0.21944 Eigenvalues --- 0.22272 0.23119 0.27942 0.30914 0.31712 Eigenvalues --- 0.34971 0.35139 0.35327 0.35828 0.36502 Eigenvalues --- 0.36770 0.36804 0.37005 0.37015 0.37395 Eigenvalues --- 0.63168 0.64036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.26050647D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94562 0.10708 -0.08258 0.02109 0.00879 Iteration 1 RMS(Cart)= 0.00058399 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05355 0.00001 0.00001 0.00002 0.00003 2.05358 R2 2.04778 -0.00001 0.00002 -0.00004 -0.00001 2.04777 R3 2.93535 -0.00002 -0.00006 -0.00010 -0.00015 2.93519 R4 2.85201 0.00001 -0.00003 0.00006 0.00003 2.85204 R5 2.04916 0.00000 -0.00001 0.00001 0.00000 2.04916 R6 2.05444 0.00001 0.00004 0.00000 0.00004 2.05448 R7 2.85050 0.00001 -0.00002 0.00003 0.00002 2.85052 R8 2.03161 0.00000 0.00001 0.00000 0.00000 2.03161 R9 2.48745 0.00001 0.00002 -0.00002 0.00000 2.48745 R10 2.03574 -0.00001 0.00001 -0.00003 -0.00002 2.03572 R11 2.48777 0.00001 -0.00001 0.00003 0.00002 2.48779 R12 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R13 2.02853 0.00000 0.00001 -0.00001 0.00000 2.02853 R14 2.03108 0.00000 -0.00001 0.00002 0.00001 2.03109 R15 2.02860 0.00000 0.00001 -0.00002 -0.00001 2.02859 A1 1.88280 0.00000 -0.00006 0.00001 -0.00006 1.88274 A2 1.89282 0.00001 0.00009 0.00002 0.00011 1.89293 A3 1.90362 0.00000 -0.00002 0.00001 0.00000 1.90362 A4 1.90568 0.00001 0.00003 0.00001 0.00004 1.90572 A5 1.92493 -0.00001 -0.00002 -0.00011 -0.00013 1.92481 A6 1.95241 0.00000 -0.00002 0.00006 0.00004 1.95245 A7 1.90789 0.00002 0.00007 0.00008 0.00015 1.90804 A8 1.89612 0.00000 0.00004 -0.00004 0.00001 1.89612 A9 1.95098 -0.00003 0.00003 -0.00013 -0.00010 1.95088 A10 1.87683 -0.00001 -0.00005 -0.00004 -0.00009 1.87674 A11 1.91546 0.00000 -0.00004 0.00004 -0.00001 1.91545 A12 1.91497 0.00002 -0.00004 0.00008 0.00004 1.91501 A13 2.01662 0.00000 -0.00006 0.00008 0.00002 2.01664 A14 2.17357 0.00000 0.00008 -0.00007 0.00001 2.17358 A15 2.09288 0.00000 -0.00001 -0.00001 -0.00003 2.09285 A16 2.01232 0.00000 0.00002 -0.00002 0.00000 2.01232 A17 2.18219 0.00000 0.00000 0.00002 0.00001 2.18221 A18 2.08866 0.00000 -0.00001 0.00000 -0.00002 2.08864 A19 2.12549 0.00000 0.00002 -0.00003 -0.00002 2.12548 A20 2.12655 0.00000 -0.00002 0.00004 0.00003 2.12658 A21 2.03114 0.00000 0.00000 -0.00001 -0.00001 2.03113 A22 2.12866 0.00000 0.00000 -0.00001 -0.00002 2.12864 A23 2.12538 0.00000 0.00001 0.00000 0.00000 2.12538 A24 2.02914 0.00000 0.00000 0.00002 0.00001 2.02916 D1 -0.87698 0.00000 -0.00029 -0.00004 -0.00033 -0.87731 D2 1.16634 0.00000 -0.00029 -0.00006 -0.00035 1.16599 D3 -3.00122 0.00000 -0.00030 -0.00006 -0.00036 -3.00157 D4 1.17038 0.00000 -0.00030 -0.00001 -0.00031 1.17007 D5 -3.06948 0.00000 -0.00030 -0.00003 -0.00033 -3.06981 D6 -0.95385 0.00001 -0.00031 -0.00003 -0.00034 -0.95419 D7 -2.97716 -0.00001 -0.00031 -0.00011 -0.00042 -2.97758 D8 -0.93384 -0.00001 -0.00032 -0.00013 -0.00044 -0.93428 D9 1.18179 0.00000 -0.00032 -0.00013 -0.00045 1.18134 D10 -1.00288 -0.00001 -0.00034 -0.00021 -0.00055 -1.00343 D11 2.14467 -0.00001 -0.00042 -0.00027 -0.00069 2.14398 D12 -3.06760 0.00000 -0.00024 -0.00016 -0.00040 -3.06800 D13 0.07994 0.00000 -0.00032 -0.00022 -0.00054 0.07940 D14 1.09099 0.00000 -0.00025 -0.00013 -0.00039 1.09060 D15 -2.04466 0.00000 -0.00033 -0.00020 -0.00053 -2.04518 D16 -1.01434 0.00000 -0.00001 -0.00083 -0.00084 -1.01518 D17 2.11089 0.00000 0.00016 -0.00089 -0.00073 2.11016 D18 -3.13421 -0.00001 -0.00008 -0.00088 -0.00096 -3.13516 D19 -0.00898 0.00000 0.00009 -0.00094 -0.00085 -0.00983 D20 1.09034 -0.00001 0.00003 -0.00090 -0.00087 1.08947 D21 -2.06762 0.00000 0.00020 -0.00096 -0.00076 -2.06838 D22 0.01101 0.00001 -0.00004 0.00025 0.00021 0.01121 D23 -3.13173 -0.00001 -0.00018 0.00002 -0.00016 -3.13189 D24 3.13556 0.00002 0.00013 0.00019 0.00032 3.13588 D25 -0.00717 0.00000 0.00000 -0.00004 -0.00004 -0.00722 D26 -0.00596 0.00000 0.00006 -0.00008 -0.00002 -0.00599 D27 3.13867 0.00001 0.00014 0.00006 0.00021 3.13888 D28 -3.14136 -0.00001 -0.00002 -0.00015 -0.00017 -3.14153 D29 0.00328 0.00000 0.00006 0.00000 0.00006 0.00334 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002789 0.001800 NO RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-3.230894D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501315 -0.601070 1.126512 2 1 0 -0.388167 -1.144094 2.060991 3 1 0 -1.501814 -0.185520 1.102371 4 6 0 0.533298 0.557181 1.102443 5 1 0 0.463962 1.119490 2.027025 6 1 0 1.531881 0.130149 1.052994 7 6 0 0.314876 1.478356 -0.071904 8 1 0 0.357939 1.013263 -1.040221 9 6 0 -0.303334 -1.555674 -0.025584 10 1 0 0.642619 -2.070912 -0.039143 11 6 0 -1.181876 -1.781015 -0.979790 12 1 0 -2.135311 -1.285996 -0.999596 13 1 0 -0.986161 -2.471095 -1.778406 14 6 0 0.066328 2.767210 0.026759 15 1 0 0.010708 3.264756 0.977845 16 1 0 -0.090916 3.380571 -0.840090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086706 0.000000 3 H 1.083634 1.754431 0.000000 4 C 1.553238 2.159224 2.166399 0.000000 5 H 2.168642 2.418902 2.534228 1.084367 0.000000 6 H 2.161937 2.515221 3.050474 1.087185 1.751567 7 C 2.535031 3.452645 2.729060 1.508430 2.134600 8 H 2.835334 3.850764 3.080010 2.197674 3.070916 9 C 1.509234 2.128471 2.141484 2.537036 3.458098 10 H 2.197219 2.516362 3.075118 2.867411 3.805212 11 C 2.508373 3.206554 2.642604 3.569968 4.490283 12 H 2.767563 3.527017 2.455734 3.864886 4.658650 13 H 3.488641 4.106032 3.713304 4.447302 5.429223 14 C 3.588451 4.432038 3.512068 2.501876 2.621862 15 H 3.902420 4.557441 3.769302 2.760360 2.430717 16 H 4.459755 5.383050 4.298929 3.483476 3.693336 6 7 8 9 10 6 H 0.000000 7 C 2.136389 0.000000 8 H 2.557260 1.075083 0.000000 9 C 2.715390 3.096718 2.840107 0.000000 10 H 2.613087 3.564519 3.255048 1.077257 0.000000 11 C 3.892201 3.699733 3.191030 1.316481 2.073074 12 H 4.434737 3.808631 3.391834 2.092264 3.042279 13 H 4.596067 4.494776 3.806871 2.092041 2.416217 14 C 3.186706 1.316303 2.073599 4.338975 4.872769 15 H 3.485022 2.094210 3.043416 4.933765 5.468357 16 H 4.096643 2.091219 2.417782 5.007499 5.558620 11 12 13 14 15 11 C 0.000000 12 H 1.074465 0.000000 13 H 1.073454 1.825254 0.000000 14 C 4.822603 4.725367 5.639697 0.000000 15 H 5.542057 5.406016 6.441324 1.074807 0.000000 16 H 5.277469 5.097238 5.993654 1.073483 1.824453 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 0.659834 0.916609 0.481978 2 1 0 1.010211 1.936609 0.615268 3 1 0 0.515745 0.483353 1.464725 4 6 0 -0.702739 0.958037 -0.262485 5 1 0 -1.362615 1.659618 0.235711 6 1 0 -0.536100 1.325529 -1.272016 7 6 0 -1.352411 -0.402237 -0.316705 8 1 0 -0.772377 -1.174533 -0.788854 9 6 0 1.697123 0.135479 -0.287213 10 1 0 1.955866 0.539453 -1.251753 11 6 0 2.275768 -0.969877 0.132884 12 1 0 2.043261 -1.402345 1.088597 13 1 0 3.007333 -1.486395 -0.458998 14 6 0 -2.538074 -0.683344 0.181126 15 1 0 -3.143420 0.061723 0.664490 16 1 0 -2.954914 -1.671016 0.125317 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0081031 1.9301645 1.6594807 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 217.6637441652 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) = -231.692661215 A.U. after 8 cycles Convg = 0.3782D-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 -0.000020749 0.000003481 0.000011084 2 1 0.000000957 -0.000003882 -0.000002506 3 1 0.000002343 0.000001025 -0.000002650 4 6 0.000028080 -0.000000271 0.000006043 5 1 -0.000004650 -0.000000684 -0.000004191 6 1 -0.000007747 0.000000098 0.000000825 7 6 -0.000003648 -0.000004386 -0.000013536 8 1 0.000004111 0.000001984 0.000003491 9 6 0.000002049 -0.000006919 -0.000014214 10 1 0.000001891 0.000002508 0.000000613 11 6 0.000002537 -0.000001532 0.000008479 12 1 -0.000000304 0.000002422 -0.000000646 13 1 -0.000000574 0.000000676 0.000002838 14 6 -0.000004085 0.000004393 0.000004089 15 1 0.000001672 0.000000010 -0.000000693 16 1 -0.000001882 0.000001076 0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028080 RMS 0.000006766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009595 RMS 0.000003308 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 1 2 3 4 5 6 7 8 DE= -3.74D-08 DEPred=-3.23D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.73D-03 DXMaxT set to 7.59D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.00313 0.00383 0.01685 0.01946 Eigenvalues --- 0.03166 0.03201 0.03275 0.04167 0.04732 Eigenvalues --- 0.05169 0.05395 0.05462 0.09072 0.09310 Eigenvalues --- 0.13017 0.13413 0.15870 0.15995 0.16001 Eigenvalues --- 0.16022 0.16214 0.16321 0.21372 0.22062 Eigenvalues --- 0.22972 0.23442 0.28888 0.30941 0.31881 Eigenvalues --- 0.35075 0.35213 0.35372 0.36227 0.36481 Eigenvalues --- 0.36713 0.36826 0.37020 0.37080 0.37456 Eigenvalues --- 0.63822 0.64202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.15366890D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19719 -0.16725 -0.03859 0.00373 0.00492 Iteration 1 RMS(Cart)= 0.00035559 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05358 0.00000 0.00001 0.00000 0.00001 2.05358 R2 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R3 2.93519 0.00001 -0.00005 0.00004 -0.00001 2.93519 R4 2.85204 0.00000 0.00001 0.00001 0.00002 2.85206 R5 2.04916 0.00000 0.00000 -0.00001 -0.00001 2.04915 R6 2.05448 -0.00001 0.00002 -0.00003 -0.00001 2.05447 R7 2.85052 0.00001 0.00001 0.00001 0.00002 2.85054 R8 2.03161 0.00000 0.00000 -0.00001 -0.00001 2.03160 R9 2.48745 0.00001 0.00000 0.00001 0.00001 2.48746 R10 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R11 2.48779 -0.00001 0.00001 -0.00002 -0.00001 2.48778 R12 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R13 2.02853 0.00000 0.00000 -0.00001 -0.00001 2.02853 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 1.88274 0.00000 -0.00002 0.00003 0.00001 1.88276 A2 1.89293 0.00000 0.00003 0.00001 0.00005 1.89298 A3 1.90362 0.00000 -0.00002 -0.00003 -0.00005 1.90357 A4 1.90572 0.00000 0.00001 0.00001 0.00002 1.90573 A5 1.92481 0.00000 -0.00002 0.00000 -0.00002 1.92479 A6 1.95245 0.00000 0.00001 -0.00002 -0.00001 1.95244 A7 1.90804 0.00000 0.00005 -0.00006 -0.00001 1.90802 A8 1.89612 0.00000 0.00000 0.00004 0.00004 1.89616 A9 1.95088 0.00000 -0.00002 -0.00002 -0.00005 1.95084 A10 1.87674 0.00000 -0.00003 0.00004 0.00001 1.87676 A11 1.91545 0.00000 -0.00001 -0.00003 -0.00004 1.91541 A12 1.91501 0.00000 0.00002 0.00004 0.00005 1.91507 A13 2.01664 0.00000 0.00001 0.00001 0.00002 2.01666 A14 2.17358 -0.00001 0.00000 -0.00004 -0.00004 2.17354 A15 2.09285 0.00000 -0.00001 0.00002 0.00002 2.09287 A16 2.01232 0.00000 0.00001 0.00000 0.00001 2.01233 A17 2.18221 -0.00001 0.00000 -0.00003 -0.00003 2.18218 A18 2.08864 0.00001 -0.00001 0.00003 0.00002 2.08867 A19 2.12548 0.00000 -0.00001 0.00000 0.00000 2.12547 A20 2.12658 0.00000 0.00001 -0.00001 0.00000 2.12658 A21 2.03113 0.00000 0.00000 0.00001 0.00000 2.03113 A22 2.12864 0.00000 -0.00001 0.00000 -0.00001 2.12863 A23 2.12538 0.00000 0.00000 0.00001 0.00002 2.12540 A24 2.02916 0.00000 0.00000 -0.00001 0.00000 2.02915 D1 -0.87731 0.00000 -0.00005 -0.00008 -0.00013 -0.87744 D2 1.16599 0.00000 -0.00006 -0.00005 -0.00010 1.16589 D3 -3.00157 0.00000 -0.00005 0.00001 -0.00004 -3.00161 D4 1.17007 0.00000 -0.00005 -0.00003 -0.00008 1.17000 D5 -3.06981 0.00000 -0.00005 0.00000 -0.00005 -3.06986 D6 -0.95419 0.00000 -0.00005 0.00006 0.00001 -0.95417 D7 -2.97758 0.00000 -0.00005 -0.00004 -0.00010 -2.97768 D8 -0.93428 0.00000 -0.00006 -0.00001 -0.00007 -0.93435 D9 1.18134 0.00000 -0.00006 0.00005 0.00000 1.18134 D10 -1.00343 0.00000 -0.00028 -0.00005 -0.00034 -1.00376 D11 2.14398 0.00000 -0.00032 -0.00008 -0.00040 2.14358 D12 -3.06800 0.00000 -0.00023 -0.00008 -0.00031 -3.06831 D13 0.07940 0.00000 -0.00027 -0.00010 -0.00038 0.07903 D14 1.09060 0.00000 -0.00024 -0.00007 -0.00031 1.09028 D15 -2.04518 0.00000 -0.00028 -0.00010 -0.00038 -2.04556 D16 -1.01518 0.00000 -0.00010 -0.00053 -0.00064 -1.01581 D17 2.11016 0.00000 -0.00012 -0.00058 -0.00070 2.10946 D18 -3.13516 0.00000 -0.00014 -0.00042 -0.00056 -3.13572 D19 -0.00983 0.00000 -0.00015 -0.00047 -0.00062 -0.01045 D20 1.08947 0.00000 -0.00011 -0.00047 -0.00058 1.08888 D21 -2.06838 0.00000 -0.00012 -0.00053 -0.00065 -2.06903 D22 0.01121 0.00000 0.00004 0.00007 0.00011 0.01132 D23 -3.13189 0.00000 0.00000 0.00010 0.00011 -3.13178 D24 3.13588 0.00000 0.00003 0.00001 0.00004 3.13593 D25 -0.00722 0.00000 -0.00001 0.00005 0.00004 -0.00718 D26 -0.00599 0.00000 0.00004 0.00007 0.00011 -0.00588 D27 3.13888 0.00000 0.00006 0.00002 0.00008 3.13896 D28 -3.14153 0.00000 0.00000 0.00004 0.00004 -3.14149 D29 0.00334 0.00000 0.00002 0.00000 0.00001 0.00335 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001812 0.001800 NO RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-7.235325D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501291 -0.600945 1.126442 2 1 0 -0.388304 -1.144052 2.060897 3 1 0 -1.501730 -0.185261 1.102218 4 6 0 0.533498 0.557146 1.102458 5 1 0 0.464107 1.119501 2.027003 6 1 0 1.532034 0.129999 1.053142 7 6 0 0.315247 1.478333 -0.071925 8 1 0 0.358897 1.013348 -1.040262 9 6 0 -0.303364 -1.555562 -0.025665 10 1 0 0.642633 -2.070716 -0.039337 11 6 0 -1.182052 -1.781030 -0.979697 12 1 0 -2.135516 -1.286055 -0.999382 13 1 0 -0.986431 -2.471149 -1.778298 14 6 0 0.066116 2.767077 0.026775 15 1 0 0.009947 3.264496 0.977896 16 1 0 -0.091076 3.380470 -0.840060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086709 0.000000 3 H 1.083632 1.754441 0.000000 4 C 1.553235 2.159258 2.166407 0.000000 5 H 2.168625 2.418971 2.534195 1.084362 0.000000 6 H 2.161958 2.515248 3.050495 1.087180 1.751567 7 C 2.534998 3.452653 2.729022 1.508441 2.134576 8 H 2.835573 3.850957 3.080392 2.197693 3.070904 9 C 1.509244 2.128449 2.141477 2.537032 3.458094 10 H 2.197232 2.516449 3.075123 2.867275 3.805143 11 C 2.508357 3.206398 2.642544 3.570091 4.490341 12 H 2.767525 3.526787 2.455637 3.865069 4.658727 13 H 3.488629 4.105893 3.713245 4.447416 5.429285 14 C 3.588146 4.431826 3.511555 2.501867 2.621796 15 H 3.901931 4.557060 3.768481 2.760320 2.430616 16 H 4.459493 5.382862 4.298468 3.483480 3.693272 6 7 8 9 10 6 H 0.000000 7 C 2.136434 0.000000 8 H 2.557127 1.075078 0.000000 9 C 2.715442 3.096665 2.840298 0.000000 10 H 2.612985 3.564266 3.254813 1.077256 0.000000 11 C 3.892394 3.699919 3.191667 1.316475 2.073083 12 H 4.434973 3.808970 3.392789 2.092257 3.042284 13 H 4.596269 4.494940 3.807404 2.092033 2.416233 14 C 3.186930 1.316309 2.073610 4.338718 4.872473 15 H 3.485324 2.094209 3.043419 4.933382 5.468048 16 H 4.096860 2.091233 2.417814 5.007267 5.558320 11 12 13 14 15 11 C 0.000000 12 H 1.074467 0.000000 13 H 1.073450 1.825254 0.000000 14 C 4.822467 4.725258 5.639606 0.000000 15 H 5.541693 5.405567 6.441040 1.074807 0.000000 16 H 5.277387 5.097212 5.993613 1.073482 1.824450 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 0.659707 0.916488 0.482068 2 1 0 1.010173 1.936430 0.615597 3 1 0 0.515533 0.483016 1.464704 4 6 0 -0.702793 0.958129 -0.262510 5 1 0 -1.362705 1.659560 0.235839 6 1 0 -0.536097 1.325886 -1.271930 7 6 0 -1.352465 -0.402145 -0.317047 8 1 0 -0.772664 -1.174217 -0.789835 9 6 0 1.697030 0.135468 -0.287209 10 1 0 1.955654 0.539464 -1.251772 11 6 0 2.275859 -0.969777 0.132906 12 1 0 2.043428 -1.402260 1.088633 13 1 0 3.007484 -1.486200 -0.458978 14 6 0 -2.537859 -0.683484 0.181311 15 1 0 -3.142964 0.061388 0.665278 16 1 0 -2.954709 -1.671142 0.125354 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0076582 1.9302134 1.6595741 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 217.6643573021 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) = -231.692661224 A.U. after 7 cycles Convg = 0.4322D-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 -0.000011224 -0.000009227 0.000003331 2 1 0.000002651 0.000002141 -0.000000847 3 1 0.000002926 0.000003203 -0.000000688 4 6 0.000017218 0.000008143 0.000005718 5 1 -0.000003148 -0.000000640 0.000000720 6 1 -0.000007212 -0.000000553 -0.000001333 7 6 -0.000001335 0.000001141 -0.000005724 8 1 0.000000441 0.000000903 0.000000382 9 6 -0.000001416 -0.000003445 -0.000005558 10 1 0.000000838 0.000001029 0.000000907 11 6 0.000000514 0.000000113 0.000001749 12 1 0.000000468 -0.000000103 -0.000000098 13 1 -0.000000195 -0.000000281 -0.000000229 14 6 -0.000000540 -0.000002676 0.000002374 15 1 0.000000043 -0.000000249 -0.000000644 16 1 -0.000000029 0.000000502 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017218 RMS 0.000004123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008498 RMS 0.000001936 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 1 2 3 4 5 6 7 8 9 DE= -8.66D-09 DEPred=-7.24D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.79D-03 DXMaxT set to 7.59D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00211 0.00283 0.00374 0.01685 0.01947 Eigenvalues --- 0.03174 0.03201 0.03283 0.04128 0.04715 Eigenvalues --- 0.04989 0.05328 0.05507 0.09133 0.09703 Eigenvalues --- 0.13029 0.13727 0.15834 0.15992 0.16001 Eigenvalues --- 0.16032 0.16251 0.16433 0.21018 0.22099 Eigenvalues --- 0.22981 0.23319 0.29003 0.30953 0.31309 Eigenvalues --- 0.35035 0.35130 0.35406 0.36028 0.36554 Eigenvalues --- 0.36817 0.36847 0.37050 0.37122 0.37709 Eigenvalues --- 0.64031 0.64596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.09538253D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.30254 -0.33939 0.01810 0.01669 0.00206 Iteration 1 RMS(Cart)= 0.00013511 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R2 2.04777 0.00000 0.00000 0.00000 -0.00001 2.04776 R3 2.93519 0.00001 0.00001 0.00002 0.00003 2.93522 R4 2.85206 0.00000 0.00001 0.00001 0.00002 2.85208 R5 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R6 2.05447 -0.00001 -0.00001 -0.00001 -0.00002 2.05445 R7 2.85054 0.00000 0.00001 0.00000 0.00001 2.85055 R8 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R9 2.48746 0.00000 0.00000 -0.00001 0.00000 2.48746 R10 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R11 2.48778 0.00000 0.00000 0.00000 0.00000 2.48778 R12 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R13 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 1.88276 0.00000 0.00001 0.00001 0.00003 1.88278 A2 1.89298 0.00000 0.00001 -0.00003 -0.00002 1.89296 A3 1.90357 0.00000 -0.00001 0.00002 0.00000 1.90358 A4 1.90573 0.00000 0.00000 -0.00003 -0.00003 1.90570 A5 1.92479 0.00000 0.00000 0.00002 0.00002 1.92480 A6 1.95244 0.00000 -0.00001 0.00001 0.00001 1.95244 A7 1.90802 0.00000 -0.00002 0.00000 -0.00002 1.90801 A8 1.89616 0.00000 0.00001 -0.00003 -0.00002 1.89614 A9 1.95084 0.00000 -0.00001 -0.00001 -0.00003 1.95081 A10 1.87676 0.00000 0.00001 0.00002 0.00003 1.87679 A11 1.91541 0.00000 -0.00001 0.00001 0.00000 1.91541 A12 1.91507 0.00000 0.00002 0.00000 0.00003 1.91509 A13 2.01666 0.00000 0.00001 0.00001 0.00002 2.01668 A14 2.17354 0.00000 -0.00002 -0.00001 -0.00002 2.17352 A15 2.09287 0.00000 0.00001 0.00000 0.00001 2.09288 A16 2.01233 0.00000 0.00000 -0.00001 -0.00001 2.01232 A17 2.18218 0.00000 -0.00001 0.00001 0.00000 2.18218 A18 2.08867 0.00000 0.00001 0.00000 0.00001 2.08868 A19 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A20 2.12658 0.00000 0.00000 0.00000 0.00000 2.12658 A21 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 A22 2.12863 0.00000 0.00000 0.00000 -0.00001 2.12863 A23 2.12540 0.00000 0.00001 0.00000 0.00001 2.12541 A24 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 D1 -0.87744 0.00000 -0.00004 0.00002 -0.00003 -0.87747 D2 1.16589 0.00000 -0.00003 0.00003 0.00000 1.16588 D3 -3.00161 0.00000 -0.00001 0.00001 0.00000 -3.00161 D4 1.17000 0.00000 -0.00002 0.00000 -0.00003 1.16997 D5 -3.06986 0.00000 -0.00001 0.00001 0.00000 -3.06986 D6 -0.95417 0.00000 0.00001 -0.00001 0.00000 -0.95417 D7 -2.97768 0.00000 -0.00003 0.00001 -0.00002 -2.97770 D8 -0.93435 0.00000 -0.00002 0.00002 0.00000 -0.93435 D9 1.18134 0.00000 0.00001 0.00000 0.00000 1.18134 D10 -1.00376 0.00000 -0.00010 0.00003 -0.00007 -1.00383 D11 2.14358 0.00000 -0.00012 0.00005 -0.00007 2.14351 D12 -3.06831 0.00000 -0.00010 0.00000 -0.00011 -3.06842 D13 0.07903 0.00000 -0.00013 0.00001 -0.00012 0.07891 D14 1.09028 0.00000 -0.00010 0.00002 -0.00008 1.09020 D15 -2.04556 0.00000 -0.00012 0.00003 -0.00009 -2.04565 D16 -1.01581 0.00000 -0.00013 -0.00012 -0.00025 -1.01606 D17 2.10946 0.00000 -0.00013 -0.00014 -0.00028 2.10918 D18 -3.13572 0.00000 -0.00009 -0.00012 -0.00021 -3.13593 D19 -0.01045 0.00000 -0.00010 -0.00014 -0.00024 -0.01069 D20 1.08888 0.00000 -0.00011 -0.00016 -0.00027 1.08862 D21 -2.06903 0.00000 -0.00012 -0.00018 -0.00029 -2.06932 D22 0.01132 0.00000 0.00003 0.00001 0.00004 0.01136 D23 -3.13178 0.00000 0.00002 0.00000 0.00002 -3.13176 D24 3.13593 0.00000 0.00002 -0.00001 0.00001 3.13593 D25 -0.00718 0.00000 0.00001 -0.00002 -0.00001 -0.00718 D26 -0.00588 0.00000 0.00003 -0.00002 0.00001 -0.00587 D27 3.13896 0.00000 0.00003 -0.00001 0.00001 3.13897 D28 -3.14149 0.00000 0.00001 0.00000 0.00000 -3.14149 D29 0.00335 0.00000 0.00000 0.00000 0.00001 0.00336 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000673 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-1.225319D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5532 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5092 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0844 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0872 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5084 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0751 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3163 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3165 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0745 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0735 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8741 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4598 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.0666 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1905 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.2822 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.8665 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.3218 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.642 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.7747 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.5302 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.7448 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.7252 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5461 -DE/DX = 0.0 ! ! A14 A(4,7,14) 124.5348 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.9126 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.298 -DE/DX = 0.0 ! ! A17 A(1,9,11) 125.0295 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6717 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.7806 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.844 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3752 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.9616 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.7764 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2619 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -50.2737 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 66.8004 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -171.9797 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 67.0359 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -175.89 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -54.6701 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -170.6084 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -53.5343 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 67.6856 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -57.5113 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 122.818 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -175.8015 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 4.5278 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 62.4686 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -117.202 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -58.2018 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) 120.8631 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -179.6637 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) -0.5988 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 62.3885 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) -118.5466 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) 0.6487 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) -179.4379 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 179.6754 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.4113 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -0.3369 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 179.8492 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -179.9942 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 0.1918 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501291 -0.600945 1.126442 2 1 0 -0.388304 -1.144052 2.060897 3 1 0 -1.501730 -0.185261 1.102218 4 6 0 0.533498 0.557146 1.102458 5 1 0 0.464107 1.119501 2.027003 6 1 0 1.532034 0.129999 1.053142 7 6 0 0.315247 1.478333 -0.071925 8 1 0 0.358897 1.013348 -1.040262 9 6 0 -0.303364 -1.555562 -0.025665 10 1 0 0.642633 -2.070716 -0.039337 11 6 0 -1.182052 -1.781030 -0.979697 12 1 0 -2.135516 -1.286055 -0.999382 13 1 0 -0.986431 -2.471149 -1.778298 14 6 0 0.066116 2.767077 0.026775 15 1 0 0.009947 3.264496 0.977896 16 1 0 -0.091076 3.380470 -0.840060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086709 0.000000 3 H 1.083632 1.754441 0.000000 4 C 1.553235 2.159258 2.166407 0.000000 5 H 2.168625 2.418971 2.534195 1.084362 0.000000 6 H 2.161958 2.515248 3.050495 1.087180 1.751567 7 C 2.534998 3.452653 2.729022 1.508441 2.134576 8 H 2.835573 3.850957 3.080392 2.197693 3.070904 9 C 1.509244 2.128449 2.141477 2.537032 3.458094 10 H 2.197232 2.516449 3.075123 2.867275 3.805143 11 C 2.508357 3.206398 2.642544 3.570091 4.490341 12 H 2.767525 3.526787 2.455637 3.865069 4.658727 13 H 3.488629 4.105893 3.713245 4.447416 5.429285 14 C 3.588146 4.431826 3.511555 2.501867 2.621796 15 H 3.901931 4.557060 3.768481 2.760320 2.430616 16 H 4.459493 5.382862 4.298468 3.483480 3.693272 6 7 8 9 10 6 H 0.000000 7 C 2.136434 0.000000 8 H 2.557127 1.075078 0.000000 9 C 2.715442 3.096665 2.840298 0.000000 10 H 2.612985 3.564266 3.254813 1.077256 0.000000 11 C 3.892394 3.699919 3.191667 1.316475 2.073083 12 H 4.434973 3.808970 3.392789 2.092257 3.042284 13 H 4.596269 4.494940 3.807404 2.092033 2.416233 14 C 3.186930 1.316309 2.073610 4.338718 4.872473 15 H 3.485324 2.094209 3.043419 4.933382 5.468048 16 H 4.096860 2.091233 2.417814 5.007267 5.558320 11 12 13 14 15 11 C 0.000000 12 H 1.074467 0.000000 13 H 1.073450 1.825254 0.000000 14 C 4.822467 4.725258 5.639606 0.000000 15 H 5.541693 5.405567 6.441040 1.074807 0.000000 16 H 5.277387 5.097212 5.993613 1.073482 1.824450 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 0.659707 0.916488 0.482068 2 1 0 1.010173 1.936430 0.615597 3 1 0 0.515533 0.483016 1.464704 4 6 0 -0.702793 0.958129 -0.262510 5 1 0 -1.362705 1.659560 0.235839 6 1 0 -0.536097 1.325886 -1.271930 7 6 0 -1.352465 -0.402145 -0.317047 8 1 0 -0.772664 -1.174217 -0.789835 9 6 0 1.697030 0.135468 -0.287209 10 1 0 1.955654 0.539464 -1.251772 11 6 0 2.275859 -0.969777 0.132906 12 1 0 2.043428 -1.402260 1.088633 13 1 0 3.007484 -1.486200 -0.458978 14 6 0 -2.537859 -0.683484 0.181311 15 1 0 -3.142964 0.061388 0.665278 16 1 0 -2.954709 -1.671142 0.125354 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0076582 1.9302134 1.6595741 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35808 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50524 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86677 0.87430 0.94276 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01303 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08678 1.10366 1.11574 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29576 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40007 1.40321 1.43620 Alpha virt. eigenvalues -- 1.44692 1.53735 1.59662 1.63880 1.66026 Alpha virt. eigenvalues -- 1.73923 1.77062 2.01322 2.08157 2.33003 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455944 0.386854 0.388732 0.248859 -0.037507 -0.048717 2 H 0.386854 0.503823 -0.021922 -0.044835 -0.002192 -0.000458 3 H 0.388732 -0.021922 0.489419 -0.041341 -0.000745 0.003157 4 C 0.248859 -0.044835 -0.041341 5.462625 0.393965 0.383745 5 H -0.037507 -0.002192 -0.000745 0.393965 0.491670 -0.023286 6 H -0.048717 -0.000458 0.003157 0.383745 -0.023286 0.514265 7 C -0.090462 0.004085 -0.000314 0.265651 -0.050609 -0.048374 8 H -0.001728 0.000020 0.000339 -0.039534 0.002173 -0.000047 9 C 0.270162 -0.048692 -0.048856 -0.091483 0.003525 -0.001454 10 H -0.040629 -0.000655 0.002209 0.000038 -0.000037 0.001978 11 C -0.078902 0.001060 0.001849 0.000615 -0.000048 0.000180 12 H -0.001786 0.000055 0.002247 0.000001 0.000000 0.000006 13 H 0.002579 -0.000063 0.000054 -0.000071 0.000001 0.000000 14 C 0.000541 -0.000026 0.000862 -0.080356 0.001973 0.000663 15 H 0.000012 -0.000001 0.000046 -0.001840 0.002396 0.000083 16 H -0.000070 0.000001 -0.000011 0.002671 0.000058 -0.000066 7 8 9 10 11 12 1 C -0.090462 -0.001728 0.270162 -0.040629 -0.078902 -0.001786 2 H 0.004085 0.000020 -0.048692 -0.000655 0.001060 0.000055 3 H -0.000314 0.000339 -0.048856 0.002209 0.001849 0.002247 4 C 0.265651 -0.039534 -0.091483 0.000038 0.000615 0.000001 5 H -0.050609 0.002173 0.003525 -0.000037 -0.000048 0.000000 6 H -0.048374 -0.000047 -0.001454 0.001978 0.000180 0.000006 7 C 5.290715 0.394984 -0.000170 0.000154 0.000109 0.000066 8 H 0.394984 0.441875 0.004261 0.000078 0.001675 0.000050 9 C -0.000170 0.004261 5.288904 0.397757 0.541974 -0.054379 10 H 0.000154 0.000078 0.397757 0.460402 -0.041058 0.002299 11 C 0.000109 0.001675 0.541974 -0.041058 5.195655 0.399408 12 H 0.000066 0.000050 -0.054379 0.002299 0.399408 0.464954 13 H 0.000002 0.000035 -0.051578 -0.002096 0.395994 -0.021369 14 C 0.544572 -0.038969 0.000198 0.000000 0.000054 0.000004 15 H -0.054819 0.002189 -0.000001 0.000000 0.000000 0.000000 16 H -0.051775 -0.001941 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002579 0.000541 0.000012 -0.000070 2 H -0.000063 -0.000026 -0.000001 0.000001 3 H 0.000054 0.000862 0.000046 -0.000011 4 C -0.000071 -0.080356 -0.001840 0.002671 5 H 0.000001 0.001973 0.002396 0.000058 6 H 0.000000 0.000663 0.000083 -0.000066 7 C 0.000002 0.544572 -0.054819 -0.051775 8 H 0.000035 -0.038969 0.002189 -0.001941 9 C -0.051578 0.000198 -0.000001 0.000001 10 H -0.002096 0.000000 0.000000 0.000000 11 C 0.395994 0.000054 0.000000 0.000000 12 H -0.021369 0.000004 0.000000 0.000000 13 H 0.466343 0.000000 0.000000 0.000000 14 C 0.000000 5.195728 0.399796 0.396779 15 H 0.000000 0.399796 0.472546 -0.021972 16 H 0.000000 0.396779 -0.021972 0.467844 Mulliken atomic charges: 1 1 C -0.453882 2 H 0.222946 3 H 0.224274 4 C -0.458712 5 H 0.218664 6 H 0.218325 7 C -0.203817 8 H 0.234539 9 C -0.210169 10 H 0.219561 11 C -0.418565 12 H 0.208445 13 H 0.210168 14 C -0.421822 15 H 0.201565 16 H 0.208480 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006662 4 C -0.021724 7 C 0.030723 9 C 0.009391 11 C 0.000048 14 C -0.011776 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2969 Z= -0.0517 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0490 YY= -37.4376 ZZ= -39.2192 XY= -0.8903 XZ= -2.1007 YZ= -0.1635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1471 YY= 1.4644 ZZ= -0.3173 XY= -0.8903 XZ= -2.1007 YZ= -0.1635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7537 YYY= -0.4736 ZZZ= -0.0852 XYY= -0.1304 XXY= -4.9251 XXZ= 1.0517 XZZ= 4.0078 YZZ= 0.8156 YYZ= 0.1328 XYZ= -1.8090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8276 YYYY= -212.9013 ZZZZ= -89.9964 XXXY= -11.2233 XXXZ= -30.2835 YYYX= 2.8058 YYYZ= 1.4223 ZZZX= -2.5779 ZZZY= -2.9708 XXYY= -148.5293 XXZZ= -145.8744 YYZZ= -50.9606 XXYZ= 1.2996 YYXZ= 0.0210 ZZXY= -3.3544 N-N= 2.176643573021D+02 E-N=-9.735454772423D+02 KE= 2.312810421270D+02 1|1|UNPC-CHWS-274|FOpt|RHF|3-21G|C6H10|EW109|15-Mar-2012|0||# opt hf/3 -21g geom=connectivity||react_gauche_3||0,1|C,-0.5012908855,-0.6009452 405,1.1264418731|H,-0.3883035364,-1.1440521455,2.060896874|H,-1.501729 7596,-0.1852612732,1.102217856|C,0.5334981658,0.557145625,1.1024582144 |H,0.4641068212,1.1195005245,2.0270025673|H,1.5320337378,0.1299987428, 1.0531422408|C,0.3152472764,1.4783328213,-0.0719247728|H,0.358897372,1 .0133477111,-1.0402621386|C,-0.303364015,-1.5555618332,-0.0256645033|H ,0.6426330035,-2.0707164015,-0.0393365803|C,-1.182052248,-1.7810297471 ,-0.9796971702|H,-2.1355155467,-1.2860546301,-0.9993824813|H,-0.986431 3042,-2.4711488197,-1.7782978463|C,0.0661161365,2.7670771538,0.0267753 839|H,0.0099471526,3.2644961206,0.9778957185|H,-0.0910755503,3.3804702 018,-0.8400601451||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6926612| RMSD=4.322e-009|RMSF=4.123e-006|Dipole=0.0399544,-0.0900679,0.0908435| Quadrupole=-0.6805593,-0.4653495,1.1459089,-1.408543,0.5598841,0.76317 33|PG=C01 [X(C6H10)]||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 15:47:29 2012.