Entering Link 1 = C:\G09W\l1.exe PID= 4816. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\jm3109\compmod3\Cope\jmgau6.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.75038 0.15599 -0.16222 H -2.81834 0.19161 -0.10677 C -1.02132 -1.19943 -0.10826 H -0.90695 -1.58266 -1.10072 H -1.59332 -1.88906 0.47665 C 0.3664 -1.01074 0.53223 H 0.25204 -0.62751 1.52468 H 0.87296 -1.95249 0.56972 C -1.03932 1.30365 -0.27992 H 0.02865 1.26803 -0.33537 H -1.54587 2.2454 -0.31741 C 1.18966 -0.01819 -0.30961 H 1.02497 0.05386 -1.3644 C 2.12271 0.76399 0.28551 H 2.69472 1.45362 -0.29941 H 2.2874 0.69194 1.3403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,9) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,12) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.7329 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.3552 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,9) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,12) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,12) 109.4712 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(6,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(6,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -30.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -150.0 estimate D2E/DX2 ! ! D4 D(9,1,3,4) -90.0 estimate D2E/DX2 ! ! D5 D(9,1,3,5) 150.0 estimate D2E/DX2 ! ! D6 D(9,1,3,6) 30.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -0.0002 estimate D2E/DX2 ! ! D9 D(3,1,9,10) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,9,11) 179.9998 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 180.0 estimate D2E/DX2 ! ! D13 D(1,3,6,12) -60.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 180.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) -60.0 estimate D2E/DX2 ! ! D16 D(4,3,6,12) 60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) -60.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) 60.0 estimate D2E/DX2 ! ! D19 D(5,3,6,12) 180.0 estimate D2E/DX2 ! ! D20 D(3,6,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(3,6,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(7,6,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(7,6,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(8,6,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(8,6,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(6,12,14,15) 179.9999 estimate D2E/DX2 ! ! D27 D(6,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750375 0.155991 -0.162216 2 1 0 -2.818344 0.191610 -0.106768 3 6 0 -1.021316 -1.199429 -0.108265 4 1 0 -0.906952 -1.582656 -1.100716 5 1 0 -1.593319 -1.889056 0.476651 6 6 0 0.366402 -1.010741 0.532231 7 1 0 0.252039 -0.627515 1.524682 8 1 0 0.872956 -1.952494 0.569717 9 6 0 -1.039320 1.303646 -0.279921 10 1 0 0.028648 1.268027 -0.335368 11 1 0 -1.545874 2.245399 -0.317409 12 6 0 1.189659 -0.018194 -0.309611 13 1 0 1.024970 0.053856 -1.364403 14 6 0 2.122711 0.763993 0.285507 15 1 0 2.694715 1.453619 -0.299410 16 1 0 2.287399 0.691944 1.340299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 2.790944 1.070000 0.000000 5 H 2.148263 2.483995 1.070000 1.747303 0.000000 6 C 2.514809 3.463607 1.540000 2.148263 2.148263 7 H 2.732978 3.572092 2.148263 3.024610 2.468846 8 H 3.444314 4.322095 2.148263 2.468846 2.468846 9 C 1.355200 2.105120 2.509019 3.003658 3.327561 10 H 2.105120 3.052261 2.691159 3.096368 3.641061 11 H 2.105120 2.425200 3.490808 3.959266 4.210285 12 C 2.948875 4.018613 2.514809 2.732978 3.444314 13 H 3.026256 4.046194 2.708485 2.545589 3.744306 14 C 3.946000 4.989541 3.727598 4.075197 4.569911 15 H 4.632655 5.658940 4.569911 4.778395 5.492084 16 H 4.341477 5.330380 4.077159 4.619116 4.739981 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 2.827019 2.941697 3.870547 0.000000 10 H 2.461624 2.665102 3.450187 1.070000 0.000000 11 H 3.870547 3.857385 4.925448 1.070000 1.853294 12 C 1.540000 2.148263 2.148263 2.591620 1.732909 13 H 2.272510 3.067328 2.790944 2.645632 1.877706 14 C 2.509019 2.640315 3.003658 3.257203 2.241569 15 H 3.490808 3.691219 3.959266 3.737097 2.672761 16 H 2.691159 2.432624 3.096368 3.750514 2.870834 11 12 13 14 15 11 H 0.000000 12 C 3.550642 0.000000 13 H 3.536707 1.070000 0.000000 14 C 4.002073 1.355200 2.105120 0.000000 15 H 4.313913 2.105120 2.425200 1.070000 0.000000 16 H 4.455918 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.695252 0.445156 -0.082772 2 1 0 2.731386 0.628883 -0.276607 3 6 0 1.203930 -0.990381 0.180736 4 1 0 1.252621 -1.197168 1.229434 5 1 0 1.824848 -1.682665 -0.348512 6 6 0 -0.251130 -1.131929 -0.303378 7 1 0 -0.299821 -0.925142 -1.352076 8 1 0 -0.592503 -2.129347 -0.120291 9 6 0 0.815310 1.475730 -0.069158 10 1 0 -0.220824 1.292002 0.124676 11 1 0 1.156684 2.473149 -0.252241 12 6 0 -1.144789 -0.135558 0.458344 13 1 0 -0.893271 0.153076 1.457508 14 6 0 -2.249766 0.375682 -0.136826 15 1 0 -2.870686 1.067964 0.392423 16 1 0 -2.501283 0.087049 -1.135990 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7228389 2.8316937 2.0752902 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 226.4393748085 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) = -231.651689276 A.U. after 12 cycles Convg = 0.5092D-08 -V/T = 2.0015 ********************************************************************** 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 -- -11.18276 -11.17017 -11.16858 -11.16575 -11.15481 Alpha occ. eigenvalues -- -11.14227 -1.10750 -1.03026 -0.97382 -0.86656 Alpha occ. eigenvalues -- -0.77475 -0.74208 -0.65620 -0.63123 -0.62348 Alpha occ. eigenvalues -- -0.56613 -0.54928 -0.53747 -0.50016 -0.48384 Alpha occ. eigenvalues -- -0.46958 -0.34628 -0.33457 Alpha virt. eigenvalues -- 0.17407 0.18672 0.28546 0.30241 0.30493 Alpha virt. eigenvalues -- 0.32305 0.35224 0.36199 0.36882 0.38171 Alpha virt. eigenvalues -- 0.39889 0.40851 0.44032 0.49877 0.50877 Alpha virt. eigenvalues -- 0.56504 0.59734 0.86809 0.93776 0.94391 Alpha virt. eigenvalues -- 0.96474 0.99490 1.01205 1.02791 1.05185 Alpha virt. eigenvalues -- 1.08210 1.08787 1.10221 1.13616 1.16061 Alpha virt. eigenvalues -- 1.16410 1.25736 1.31445 1.34135 1.35563 Alpha virt. eigenvalues -- 1.36839 1.39685 1.40772 1.42557 1.44154 Alpha virt. eigenvalues -- 1.47834 1.52810 1.55300 1.67502 1.72554 Alpha virt. eigenvalues -- 1.77728 1.92741 2.03555 2.13718 2.40648 Alpha virt. eigenvalues -- 2.53580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.314679 0.403996 0.265849 -0.046853 -0.043962 -0.087072 2 H 0.403996 0.446134 -0.031421 0.000706 -0.001509 0.001937 3 C 0.265849 -0.031421 5.452262 0.383625 0.391116 0.256483 4 H -0.046853 0.000706 0.383625 0.502160 -0.023936 -0.045166 5 H -0.043962 -0.001509 0.391116 -0.023936 0.494710 -0.038566 6 C -0.087072 0.001937 0.256483 -0.045166 -0.038566 5.431528 7 H 0.000847 -0.000002 -0.043205 0.003266 -0.001788 0.388866 8 H 0.004115 -0.000028 -0.043014 -0.000503 -0.002390 0.386795 9 C 0.517071 -0.039832 -0.079077 -0.000209 0.002485 -0.007051 10 H -0.057532 0.001787 -0.001324 0.000306 -0.000037 -0.007408 11 H -0.048182 -0.001821 0.002603 -0.000065 -0.000049 0.000086 12 C 0.010180 -0.000086 -0.091873 -0.002285 0.003942 0.263831 13 H 0.001513 -0.000027 -0.001617 0.001525 0.000015 -0.030768 14 C 0.001333 -0.000008 0.003212 0.000019 -0.000068 -0.083732 15 H -0.000006 0.000000 -0.000077 0.000001 0.000001 0.002623 16 H -0.000019 0.000000 0.000032 0.000002 0.000000 -0.001073 7 8 9 10 11 12 1 C 0.000847 0.004115 0.517071 -0.057532 -0.048182 0.010180 2 H -0.000002 -0.000028 -0.039832 0.001787 -0.001821 -0.000086 3 C -0.043205 -0.043014 -0.079077 -0.001324 0.002603 -0.091873 4 H 0.003266 -0.000503 -0.000209 0.000306 -0.000065 -0.002285 5 H -0.001788 -0.002390 0.002485 -0.000037 -0.000049 0.003942 6 C 0.388866 0.386795 -0.007051 -0.007408 0.000086 0.263831 7 H 0.475962 -0.019759 0.002866 0.000115 -0.000032 -0.047037 8 H -0.019759 0.485133 -0.000128 0.000399 0.000001 -0.044973 9 C 0.002866 -0.000128 5.359625 0.395034 0.394797 -0.074395 10 H 0.000115 0.000399 0.395034 0.445822 -0.016262 -0.033223 11 H -0.000032 0.000001 0.394797 -0.016262 0.464147 0.000436 12 C -0.047037 -0.044973 -0.074395 -0.033223 0.000436 5.510651 13 H 0.001726 0.000592 -0.006076 -0.008424 0.000103 0.401697 14 C 0.000588 -0.001108 -0.019935 -0.015042 0.000329 0.531763 15 H 0.000053 -0.000054 0.000074 0.000457 -0.000002 -0.054704 16 H 0.001544 0.000239 0.000078 0.000197 0.000002 -0.055565 13 14 15 16 1 C 0.001513 0.001333 -0.000006 -0.000019 2 H -0.000027 -0.000008 0.000000 0.000000 3 C -0.001617 0.003212 -0.000077 0.000032 4 H 0.001525 0.000019 0.000001 0.000002 5 H 0.000015 -0.000068 0.000001 0.000000 6 C -0.030768 -0.083732 0.002623 -0.001073 7 H 0.001726 0.000588 0.000053 0.001544 8 H 0.000592 -0.001108 -0.000054 0.000239 9 C -0.006076 -0.019935 0.000074 0.000078 10 H -0.008424 -0.015042 0.000457 0.000197 11 H 0.000103 0.000329 -0.000002 0.000002 12 C 0.401697 0.531763 -0.054704 -0.055565 13 H 0.429061 -0.038106 -0.001027 0.001877 14 C -0.038106 5.229931 0.396310 0.402773 15 H -0.001027 0.396310 0.465950 -0.018259 16 H 0.001877 0.402773 -0.018259 0.459313 Mulliken atomic charges: 1 1 C -0.235957 2 H 0.220174 3 C -0.463574 4 H 0.227409 5 H 0.220034 6 C -0.431312 7 H 0.235991 8 H 0.234685 9 C -0.445326 10 H 0.295135 11 H 0.203909 12 C -0.318360 13 H 0.247935 14 C -0.408260 15 H 0.208659 16 H 0.208859 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015783 3 C -0.016132 6 C 0.039363 9 C 0.053718 12 C -0.070425 14 C 0.009259 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 641.2330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1838 Y= -0.4664 Z= 0.0702 Tot= 0.5062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1228 YY= -38.5299 ZZ= -39.3476 XY= -1.6921 XZ= 0.0549 YZ= 0.6706 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1227 YY= 0.4702 ZZ= -0.3475 XY= -1.6921 XZ= 0.0549 YZ= 0.6706 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2041 YYY= -0.2077 ZZZ= 0.9524 XYY= 1.1448 XXY= 4.0853 XXZ= -3.9043 XZZ= -3.2551 YZZ= -2.2726 YYZ= -0.5994 XYZ= -2.4340 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -520.6210 YYYY= -261.0981 ZZZZ= -77.3454 XXXY= -12.6603 XXXZ= 0.4426 YYYX= 2.6772 YYYZ= -0.8281 ZZZX= 3.1827 ZZZY= 1.7341 XXYY= -131.7911 XXZZ= -102.9548 YYZZ= -62.3089 XXYZ= 3.1698 YYXZ= -4.0838 ZZXY= -3.9303 N-N= 2.264393748085D+02 E-N=-9.911394151288D+02 KE= 2.313123958748D+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 0.036587758 0.031733618 -0.004941123 2 1 -0.002993926 -0.003696113 -0.000539908 3 6 -0.006783740 0.021831921 0.011471827 4 1 -0.000558632 -0.007223901 -0.009664743 5 1 -0.006090203 -0.008445793 0.002797306 6 6 -0.002818809 0.011536827 -0.029041117 7 1 0.000668131 0.002720858 0.008018807 8 1 0.006405164 -0.009272387 0.000496609 9 6 -0.043670759 -0.029376827 0.002190778 10 1 -0.027622823 0.020637700 0.003807211 11 1 -0.000314776 0.003959789 -0.000437641 12 6 0.063062517 -0.000093767 0.044057426 13 1 0.001346446 -0.007238533 -0.003159828 14 6 -0.023670928 -0.033852076 -0.029810496 15 1 0.004348474 0.002499589 0.002775098 16 1 0.002106106 0.004279093 0.001979795 ------------------------------------------------------------------- Cartesian Forces: Max 0.063062517 RMS 0.018887934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056160998 RMS 0.012924111 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00538 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04737 0.05410 0.05676 0.07671 0.08669 Eigenvalues --- 0.08699 0.12376 0.12449 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16361 0.21983 Eigenvalues --- 0.21992 0.22000 0.28205 0.28519 0.28519 Eigenvalues --- 0.36971 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53844 0.53930 RFO step: Lambda=-4.94143654D-02 EMin= 2.36824102D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.10224705 RMS(Int)= 0.00538163 Iteration 2 RMS(Cart)= 0.00935465 RMS(Int)= 0.00044272 Iteration 3 RMS(Cart)= 0.00003027 RMS(Int)= 0.00044243 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00284 0.00000 0.00403 0.00403 2.02604 R2 2.91018 -0.01058 0.00000 -0.01746 -0.01794 2.89224 R3 2.56096 -0.05616 0.00000 -0.05693 -0.05703 2.50392 R4 2.02201 0.01149 0.00000 0.01633 0.01633 2.03834 R5 2.02201 0.01023 0.00000 0.01453 0.01453 2.03654 R6 2.91018 0.01459 0.00000 0.02693 0.02664 2.93682 R7 2.02201 0.00834 0.00000 0.01185 0.01185 2.03386 R8 2.02201 0.01121 0.00000 0.01593 0.01593 2.03794 R9 2.91018 0.00088 0.00000 0.00137 0.00136 2.91154 R10 2.02201 0.00653 0.00000 0.00844 0.00883 2.03083 R11 2.02201 0.00365 0.00000 0.00519 0.00519 2.02719 R12 3.27472 0.05051 0.00000 0.25034 0.25084 3.52556 R13 2.02201 0.00242 0.00000 0.00344 0.00344 2.02545 R14 2.56096 -0.03848 0.00000 -0.03917 -0.03917 2.52178 R15 2.02201 0.00242 0.00000 0.00344 0.00344 2.02544 R16 2.02201 0.00199 0.00000 0.00282 0.00282 2.02483 A1 2.09440 -0.00094 0.00000 -0.00698 -0.00637 2.08802 A2 2.09440 0.00662 0.00000 0.01463 0.01525 2.10964 A3 2.09440 -0.00568 0.00000 -0.00765 -0.00888 2.08552 A4 1.91063 -0.00258 0.00000 -0.00058 -0.00039 1.91024 A5 1.91063 -0.00655 0.00000 -0.01795 -0.01759 1.89304 A6 1.91063 0.01640 0.00000 0.04622 0.04471 1.95535 A7 1.91063 0.00000 0.00000 -0.01366 -0.01401 1.89662 A8 1.91063 -0.00568 0.00000 -0.01325 -0.01309 1.89754 A9 1.91063 -0.00160 0.00000 -0.00079 -0.00039 1.91025 A10 1.91063 -0.00564 0.00000 -0.00094 -0.00157 1.90906 A11 1.91063 -0.00983 0.00000 -0.02685 -0.02600 1.88464 A12 1.91063 0.03216 0.00000 0.07825 0.07742 1.98805 A13 1.91063 0.00375 0.00000 -0.00573 -0.00630 1.90433 A14 1.91063 -0.00850 0.00000 -0.00893 -0.01008 1.90055 A15 1.91063 -0.01195 0.00000 -0.03579 -0.03503 1.87560 A16 2.09440 -0.02393 0.00000 -0.06609 -0.06660 2.02780 A17 2.09440 0.01360 0.00000 0.03773 0.03785 2.13224 A18 2.09440 0.01033 0.00000 0.02836 0.02849 2.12288 A19 2.09440 -0.01103 0.00000 -0.02708 -0.02781 2.06658 A20 2.09440 0.01405 0.00000 0.03124 0.03049 2.12488 A21 2.09440 -0.00302 0.00000 -0.00417 -0.00495 2.08945 A22 2.09440 0.00397 0.00000 0.01135 0.01134 2.10574 A23 2.09440 0.00245 0.00000 0.00700 0.00700 2.10139 A24 2.09440 -0.00641 0.00000 -0.01835 -0.01836 2.07603 D1 1.57080 -0.00413 0.00000 -0.03383 -0.03371 1.53709 D2 -0.52360 0.00146 0.00000 -0.00575 -0.00597 -0.52956 D3 -2.61799 -0.00261 0.00000 -0.02210 -0.02200 -2.63999 D4 -1.57080 -0.00433 0.00000 -0.03576 -0.03563 -1.60643 D5 2.61799 0.00126 0.00000 -0.00768 -0.00789 2.61011 D6 0.52360 -0.00281 0.00000 -0.02403 -0.02392 0.49968 D7 3.14159 -0.00335 0.00000 -0.02656 -0.02655 3.11504 D8 0.00000 -0.00026 0.00000 -0.00221 -0.00222 -0.00222 D9 0.00000 -0.00316 0.00000 -0.02463 -0.02461 -0.02461 D10 3.14159 -0.00006 0.00000 -0.00028 -0.00027 3.14132 D11 1.04720 0.00156 0.00000 -0.00091 -0.00049 1.04671 D12 3.14159 -0.00331 0.00000 -0.02494 -0.02452 3.11708 D13 -1.04720 -0.00427 0.00000 -0.03731 -0.03717 -1.08437 D14 3.14159 0.00497 0.00000 0.01858 0.01857 -3.12302 D15 -1.04720 0.00010 0.00000 -0.00546 -0.00546 -1.05265 D16 1.04720 -0.00086 0.00000 -0.01782 -0.01811 1.02909 D17 -1.04720 0.00052 0.00000 -0.00675 -0.00654 -1.05374 D18 1.04720 -0.00436 0.00000 -0.03078 -0.03057 1.01663 D19 3.14159 -0.00532 0.00000 -0.04315 -0.04322 3.09837 D20 -0.52360 0.00032 0.00000 -0.00128 -0.00085 -0.52445 D21 2.61799 0.00782 0.00000 0.07175 0.07179 2.68978 D22 -2.61799 -0.00727 0.00000 -0.04258 -0.04221 -2.66020 D23 0.52360 0.00024 0.00000 0.03045 0.03043 0.55402 D24 1.57080 0.00066 0.00000 -0.00817 -0.00838 1.56241 D25 -1.57080 0.00816 0.00000 0.06486 0.06425 -1.50654 D26 3.14159 -0.00446 0.00000 -0.04208 -0.04235 3.09924 D27 0.00000 -0.00539 0.00000 -0.04941 -0.04968 -0.04968 D28 0.00000 0.00304 0.00000 0.03095 0.03122 0.03122 D29 3.14159 0.00211 0.00000 0.02362 0.02389 -3.11770 Item Value Threshold Converged? Maximum Force 0.056161 0.000450 NO RMS Force 0.012924 0.000300 NO Maximum Displacement 0.384855 0.001800 NO RMS Displacement 0.110342 0.001200 NO Predicted change in Energy=-2.366453D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.837178 0.148263 -0.174161 2 1 0 -2.907856 0.114833 -0.129423 3 6 0 -1.035970 -1.154153 -0.109092 4 1 0 -0.917110 -1.552804 -1.104289 5 1 0 -1.587855 -1.865118 0.483674 6 6 0 0.371555 -0.942226 0.514752 7 1 0 0.264909 -0.561818 1.515890 8 1 0 0.866907 -1.899449 0.551683 9 6 0 -1.196933 1.303220 -0.282947 10 1 0 -0.123608 1.251039 -0.295910 11 1 0 -1.715250 2.241141 -0.332275 12 6 0 1.273174 0.014272 -0.288997 13 1 0 1.140215 0.068392 -1.351160 14 6 0 2.257047 0.704871 0.290553 15 1 0 2.898372 1.335880 -0.291963 16 1 0 2.413582 0.641658 1.348665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072134 0.000000 3 C 1.530509 2.261570 0.000000 4 H 2.145994 2.773886 1.078642 0.000000 5 H 2.132747 2.457335 1.077692 1.751875 0.000000 6 C 2.557786 3.505263 1.554097 2.157488 2.166098 7 H 2.789132 3.637493 2.164189 3.040487 2.489336 8 H 3.468724 4.332444 2.147796 2.458683 2.455943 9 C 1.325019 2.088802 2.468769 2.984926 3.283123 10 H 2.041387 3.011763 2.579196 3.024014 3.530185 11 H 2.102381 2.446353 3.469763 3.953107 4.188480 12 C 3.115354 4.185282 2.594172 2.813854 3.509218 13 H 3.202589 4.228673 2.788034 2.630933 3.814111 14 C 4.157938 5.215433 3.802584 4.137385 4.628758 15 H 4.883620 5.935458 4.659694 4.854099 5.565450 16 H 4.542180 5.547972 4.153240 4.682538 4.800378 6 7 8 9 10 6 C 0.000000 7 H 1.076272 0.000000 8 H 1.078430 1.755378 0.000000 9 C 2.852807 2.975092 3.900402 0.000000 10 H 2.390141 2.592300 3.409561 1.074671 0.000000 11 H 3.899492 3.897862 4.959173 1.072744 1.874820 12 C 1.540720 2.146182 2.129348 2.786190 1.865648 13 H 2.256949 3.063218 2.750983 2.850989 2.027179 14 C 2.513618 2.659805 2.963640 3.552028 2.511923 15 H 3.496479 3.715470 3.912281 4.095445 3.023173 16 H 2.715507 2.468424 3.079709 4.016920 3.084366 11 12 13 14 15 11 H 0.000000 12 C 3.727130 0.000000 13 H 3.729966 1.071820 0.000000 14 C 4.304321 1.334470 2.085100 0.000000 15 H 4.701769 2.094738 2.412372 1.071819 0.000000 16 H 4.736155 2.091909 3.039598 1.071495 1.846247 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 1.804896 0.333478 -0.064141 2 1 0 2.863079 0.387976 -0.227693 3 6 0 1.145877 -1.026139 0.179973 4 1 0 1.170761 -1.253222 1.234146 5 1 0 1.708882 -1.778078 -0.348262 6 6 0 -0.331600 -1.052679 -0.301253 7 1 0 -0.367199 -0.845610 -1.356818 8 1 0 -0.722372 -2.041727 -0.122108 9 6 0 1.058323 1.428115 -0.072594 10 1 0 0.003545 1.283872 0.074223 11 1 0 1.475127 2.402449 -0.239110 12 6 0 -1.245827 -0.054095 0.434163 13 1 0 -1.013827 0.196875 1.450031 14 6 0 -2.351271 0.434107 -0.131932 15 1 0 -2.995177 1.097907 0.409871 16 1 0 -2.605209 0.172836 -1.139579 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0232363 2.5490428 1.9469282 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 223.9484811816 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) = -231.670308523 A.U. after 12 cycles Convg = 0.8841D-08 -V/T = 2.0016 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 0.015465541 0.010082926 -0.001742101 2 1 -0.001646757 -0.004276836 -0.001428200 3 6 -0.002443410 0.012689417 0.005777989 4 1 -0.001550528 -0.004565036 -0.004467306 5 1 0.000255835 -0.005961664 0.001404183 6 6 -0.001328716 0.005940211 -0.016734130 7 1 0.000093168 0.000286674 0.004665280 8 1 0.002252329 -0.004963471 0.001920872 9 6 -0.012934745 -0.010690728 0.003099216 10 1 -0.017054701 0.021830125 0.000316621 11 1 0.002728725 0.001237121 -0.000658575 12 6 0.029476819 -0.008931258 0.021697785 13 1 -0.001019712 -0.003078390 -0.002660607 14 6 -0.017435795 -0.013776295 -0.015221133 15 1 0.002679913 0.000900846 0.002454427 16 1 0.002462034 0.003276357 0.001575679 ------------------------------------------------------------------- Cartesian Forces: Max 0.029476819 RMS 0.009447622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027423550 RMS 0.005093005 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.86D-02 DEPred=-2.37D-02 R= 7.87D-01 SS= 1.41D+00 RLast= 3.44D-01 DXNew= 5.0454D-01 1.0307D+00 Trust test= 7.87D-01 RLast= 3.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00242 0.00521 0.01229 0.01327 Eigenvalues --- 0.02680 0.02682 0.02682 0.02704 0.04001 Eigenvalues --- 0.04471 0.05322 0.05740 0.06987 0.09112 Eigenvalues --- 0.09393 0.12751 0.12898 0.15700 0.15977 Eigenvalues --- 0.16000 0.16000 0.16002 0.17788 0.21640 Eigenvalues --- 0.22026 0.26530 0.28023 0.28415 0.33438 Eigenvalues --- 0.36822 0.36968 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37549 Eigenvalues --- 0.52365 0.60135 RFO step: Lambda=-1.94049984D-02 EMin= 2.35675933D-03 Quartic linear search produced a step of 0.71167. Iteration 1 RMS(Cart)= 0.11395928 RMS(Int)= 0.03224582 Iteration 2 RMS(Cart)= 0.03771432 RMS(Int)= 0.00651324 Iteration 3 RMS(Cart)= 0.00935405 RMS(Int)= 0.00164808 Iteration 4 RMS(Cart)= 0.00003483 RMS(Int)= 0.00164793 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00164793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02604 0.00172 0.00287 0.00402 0.00689 2.03293 R2 2.89224 -0.00370 -0.01276 -0.00272 -0.01787 2.87437 R3 2.50392 -0.00854 -0.04059 0.01996 -0.02148 2.48244 R4 2.03834 0.00564 0.01162 0.01079 0.02241 2.06075 R5 2.03654 0.00457 0.01034 0.00776 0.01811 2.05465 R6 2.93682 -0.00430 0.01896 -0.04147 -0.02376 2.91306 R7 2.03386 0.00443 0.00844 0.00924 0.01768 2.05154 R8 2.03794 0.00551 0.01134 0.01055 0.02189 2.05983 R9 2.91154 -0.00873 0.00097 -0.04781 -0.04709 2.86445 R10 2.03083 0.00329 0.00628 0.00499 0.01288 2.04371 R11 2.02719 -0.00021 0.00369 -0.00486 -0.00117 2.02602 R12 3.52556 0.02742 0.17851 0.31362 0.49463 4.02020 R13 2.02545 0.00261 0.00245 0.00817 0.01062 2.03606 R14 2.52178 -0.01889 -0.02788 -0.02447 -0.05235 2.46943 R15 2.02544 0.00080 0.00245 0.00067 0.00311 2.02856 R16 2.02483 0.00172 0.00201 0.00497 0.00698 2.03181 A1 2.08802 -0.00861 -0.00453 -0.06886 -0.07025 2.01778 A2 2.10964 -0.00030 0.01085 -0.00969 0.00431 2.11395 A3 2.08552 0.00890 -0.00632 0.07855 0.06592 2.15144 A4 1.91024 0.00005 -0.00028 0.00820 0.00906 1.91931 A5 1.89304 0.00163 -0.01252 0.03458 0.02480 1.91784 A6 1.95535 0.00085 0.03182 -0.00612 0.01862 1.97397 A7 1.89662 -0.00154 -0.00997 -0.02980 -0.04098 1.85564 A8 1.89754 0.00003 -0.00932 0.00649 -0.00115 1.89640 A9 1.91025 -0.00111 -0.00027 -0.01445 -0.01352 1.89673 A10 1.90906 0.00029 -0.00112 0.00551 0.00447 1.91353 A11 1.88464 0.00084 -0.01850 0.02229 0.00498 1.88962 A12 1.98805 -0.00168 0.05509 -0.06027 -0.00784 1.98021 A13 1.90433 -0.00115 -0.00449 -0.01601 -0.02113 1.88320 A14 1.90055 0.00132 -0.00717 0.02717 0.01917 1.91972 A15 1.87560 0.00035 -0.02493 0.02206 -0.00103 1.87457 A16 2.02780 0.00305 -0.04740 0.08293 0.03297 2.06077 A17 2.13224 0.00154 0.02694 -0.01708 0.01103 2.14327 A18 2.12288 -0.00459 0.02027 -0.06568 -0.04424 2.07864 A19 2.06658 -0.00642 -0.01979 -0.03002 -0.05129 2.01530 A20 2.12488 0.00733 0.02170 0.02563 0.04574 2.17062 A21 2.08945 -0.00099 -0.00352 0.00203 -0.00325 2.08620 A22 2.10574 0.00226 0.00807 0.01203 0.02005 2.12579 A23 2.10139 0.00277 0.00498 0.01984 0.02477 2.12616 A24 2.07603 -0.00503 -0.01307 -0.03194 -0.04505 2.03098 D1 1.53709 -0.00196 -0.02399 -0.10924 -0.13245 1.40464 D2 -0.52956 -0.00109 -0.00425 -0.09816 -0.10263 -0.63220 D3 -2.63999 -0.00134 -0.01566 -0.09946 -0.11506 -2.75505 D4 -1.60643 -0.00204 -0.02536 -0.11242 -0.13677 -1.74320 D5 2.61011 -0.00117 -0.00561 -0.10134 -0.10696 2.50315 D6 0.49968 -0.00142 -0.01702 -0.10264 -0.11939 0.38029 D7 3.11504 -0.00071 -0.01890 -0.00979 -0.02815 3.08689 D8 -0.00222 -0.00049 -0.00158 -0.01669 -0.01824 -0.02046 D9 -0.02461 -0.00062 -0.01751 -0.00650 -0.02352 -0.04812 D10 3.14132 -0.00040 -0.00019 -0.01341 -0.01360 3.12772 D11 1.04671 0.00039 -0.00035 -0.03740 -0.03699 1.00972 D12 3.11708 -0.00034 -0.01745 -0.04063 -0.05697 3.06011 D13 -1.08437 -0.00036 -0.02645 -0.03490 -0.05971 -1.14408 D14 -3.12302 0.00102 0.01321 -0.02663 -0.01412 -3.13714 D15 -1.05265 0.00029 -0.00388 -0.02985 -0.03410 -1.08675 D16 1.02909 0.00027 -0.01289 -0.02413 -0.03684 0.99225 D17 -1.05374 -0.00145 -0.00466 -0.06717 -0.07122 -1.12497 D18 1.01663 -0.00218 -0.02176 -0.07040 -0.09121 0.92542 D19 3.09837 -0.00221 -0.03076 -0.06467 -0.09395 3.00442 D20 -0.52445 -0.00112 -0.00060 -0.06317 -0.06337 -0.58782 D21 2.68978 0.00027 0.05109 -0.02559 0.02469 2.71447 D22 -2.66020 -0.00131 -0.03004 -0.04908 -0.07802 -2.73823 D23 0.55402 0.00008 0.02165 -0.01150 0.01004 0.56406 D24 1.56241 -0.00086 -0.00597 -0.05699 -0.06263 1.49978 D25 -1.50654 0.00054 0.04573 -0.01941 0.02543 -1.48111 D26 3.09924 -0.00137 -0.03014 -0.03601 -0.06691 3.03233 D27 -0.04968 -0.00185 -0.03535 -0.04842 -0.08454 -0.13422 D28 0.03122 0.00025 0.02222 0.00333 0.02632 0.05754 D29 -3.11770 -0.00023 0.01700 -0.00908 0.00869 -3.10901 Item Value Threshold Converged? Maximum Force 0.027424 0.000450 NO RMS Force 0.005093 0.000300 NO Maximum Displacement 0.507605 0.001800 NO RMS Displacement 0.130833 0.001200 NO Predicted change in Energy=-9.406235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824063 0.163576 -0.217217 2 1 0 -2.887795 0.033205 -0.310902 3 6 0 -1.009547 -1.118193 -0.132198 4 1 0 -0.862640 -1.532949 -1.129991 5 1 0 -1.557970 -1.868063 0.432682 6 6 0 0.369785 -0.915750 0.525648 7 1 0 0.241771 -0.506933 1.523178 8 1 0 0.848748 -1.890156 0.621861 9 6 0 -1.288125 1.362152 -0.174017 10 1 0 -0.219236 1.436731 -0.027298 11 1 0 -1.868312 2.260762 -0.247046 12 6 0 1.299291 -0.031352 -0.281518 13 1 0 1.196772 -0.106038 -1.351464 14 6 0 2.292650 0.650582 0.224294 15 1 0 2.985618 1.185751 -0.396767 16 1 0 2.447051 0.724675 1.285755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075779 0.000000 3 C 1.521051 2.210309 0.000000 4 H 2.153064 2.687935 1.090502 0.000000 5 H 2.149589 2.436426 1.087273 1.742909 0.000000 6 C 2.555340 3.494590 1.541526 2.154285 2.152158 7 H 2.783204 3.667394 2.163262 3.051513 2.506178 8 H 3.473583 4.304778 2.148904 2.474960 2.414242 9 C 1.313652 2.084174 2.496291 3.078398 3.297756 10 H 2.057295 3.028452 2.676422 3.232476 3.595199 11 H 2.097865 2.450598 3.488267 4.022835 4.195895 12 C 3.130090 4.187686 2.556218 2.765618 3.470955 13 H 3.238001 4.217326 2.716415 2.515214 3.725119 14 C 4.168864 5.244482 3.762998 4.069121 4.605895 15 H 4.920377 5.986043 4.619470 4.768442 5.536963 16 H 4.562474 5.611419 4.165912 4.678327 4.846671 6 7 8 9 10 6 C 0.000000 7 H 1.085626 0.000000 8 H 1.090013 1.759005 0.000000 9 C 2.902936 2.952038 3.972046 0.000000 10 H 2.487340 2.528701 3.553895 1.081486 0.000000 11 H 3.961864 3.904648 5.036619 1.072124 1.856547 12 C 1.515802 2.145099 2.115238 2.940770 2.127397 13 H 2.205242 3.055537 2.682948 3.117158 2.477626 14 C 2.498323 2.689432 2.949282 3.672455 2.644030 15 H 3.479905 3.752341 3.881369 4.283178 3.235829 16 H 2.753868 2.537023 3.135709 4.060646 3.056177 11 12 13 14 15 11 H 0.000000 12 C 3.910074 0.000000 13 H 4.026937 1.077438 0.000000 14 C 4.486473 1.306768 2.063113 0.000000 15 H 4.973802 2.082864 2.404192 1.073465 0.000000 16 H 4.830259 2.084532 3.034502 1.075188 1.825794 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 1.810765 0.263486 0.021742 2 1 0 2.884330 0.194627 0.025602 3 6 0 1.066831 -1.055463 0.165036 4 1 0 1.035821 -1.353528 1.213554 5 1 0 1.603459 -1.841686 -0.360365 6 6 0 -0.376207 -0.997578 -0.374030 7 1 0 -0.363614 -0.706243 -1.419759 8 1 0 -0.805219 -1.997566 -0.309999 9 6 0 1.205192 1.422107 -0.106937 10 1 0 0.124854 1.429022 -0.156284 11 1 0 1.737070 2.348820 -0.195018 12 6 0 -1.277262 -0.066414 0.412539 13 1 0 -1.073234 -0.007039 1.468815 14 6 0 -2.350214 0.503089 -0.069211 15 1 0 -3.013079 1.076479 0.550597 16 1 0 -2.605013 0.441749 -1.111969 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0127518 2.4913472 1.9190254 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 223.4503864542 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) = -231.681983974 A.U. after 13 cycles Convg = 0.2581D-08 -V/T = 2.0015 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 -0.002643806 -0.007288148 -0.000462378 2 1 -0.000002390 0.000936625 -0.003253877 3 6 0.000108709 0.000193225 0.001764062 4 1 -0.001836784 0.001487940 0.000853912 5 1 -0.000476848 0.002198624 -0.000348316 6 6 0.000186547 0.000089605 0.000084187 7 1 0.000288333 -0.001212304 -0.000688104 8 1 -0.001480609 0.001550814 0.000348720 9 6 0.006997952 0.000339789 0.006153133 10 1 -0.013479054 0.010805166 -0.003627552 11 1 0.000022302 0.000244892 0.000104781 12 6 0.004743428 -0.022568404 -0.007057174 13 1 -0.002155766 0.002267939 0.000304769 14 6 0.008969456 0.010781752 0.005518107 15 1 -0.000068246 0.000510209 0.000328764 16 1 0.000826777 -0.000337724 -0.000023035 ------------------------------------------------------------------- Cartesian Forces: Max 0.022568404 RMS 0.005227521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015365559 RMS 0.002867061 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.17D-02 DEPred=-9.41D-03 R= 1.24D+00 SS= 1.41D+00 RLast= 6.52D-01 DXNew= 8.4853D-01 1.9570D+00 Trust test= 1.24D+00 RLast= 6.52D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00255 0.00665 0.01284 0.01417 Eigenvalues --- 0.02496 0.02683 0.02684 0.02711 0.03730 Eigenvalues --- 0.03908 0.04431 0.05342 0.05900 0.09350 Eigenvalues --- 0.09402 0.12881 0.12991 0.15820 0.15938 Eigenvalues --- 0.16000 0.16002 0.16081 0.17836 0.21736 Eigenvalues --- 0.22032 0.26424 0.27960 0.28466 0.35141 Eigenvalues --- 0.36984 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37492 0.37654 Eigenvalues --- 0.57652 0.59756 RFO step: Lambda=-7.79568395D-03 EMin= 2.39139444D-03 Quartic linear search produced a step of 0.39984. Iteration 1 RMS(Cart)= 0.03992718 RMS(Int)= 0.03060172 Iteration 2 RMS(Cart)= 0.03617688 RMS(Int)= 0.00577598 Iteration 3 RMS(Cart)= 0.00826278 RMS(Int)= 0.00103798 Iteration 4 RMS(Cart)= 0.00002287 RMS(Int)= 0.00103786 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00103786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03293 0.00017 0.00275 0.00127 0.00402 2.03695 R2 2.87437 -0.00322 -0.00715 -0.01230 -0.02047 2.85390 R3 2.48244 0.00341 -0.00859 0.00388 -0.00514 2.47730 R4 2.06075 -0.00159 0.00896 -0.00333 0.00564 2.06639 R5 2.05465 -0.00146 0.00724 -0.00318 0.00406 2.05870 R6 2.91306 0.00200 -0.00950 0.01283 0.00277 2.91583 R7 2.05154 -0.00112 0.00707 -0.00222 0.00485 2.05638 R8 2.05983 -0.00201 0.00875 -0.00485 0.00390 2.06373 R9 2.86445 0.00131 -0.01883 0.00426 -0.01469 2.84977 R10 2.04371 -0.00475 0.00515 -0.01815 -0.01240 2.03132 R11 2.02602 0.00019 -0.00047 0.00101 0.00054 2.02656 R12 4.02020 0.01296 0.19777 0.26007 0.45891 4.47911 R13 2.03606 -0.00025 0.00424 -0.00012 0.00412 2.04018 R14 2.46943 0.01537 -0.02093 0.03261 0.01168 2.48111 R15 2.02856 0.00002 0.00124 0.00049 0.00174 2.03029 R16 2.03181 0.00007 0.00279 0.00082 0.00361 2.03542 A1 2.01778 0.00129 -0.02809 -0.00289 -0.02985 1.98793 A2 2.11395 -0.00070 0.00172 -0.01327 -0.01043 2.10352 A3 2.15144 -0.00059 0.02636 0.01640 0.03978 2.19122 A4 1.91931 -0.00255 0.00362 -0.02372 -0.02025 1.89906 A5 1.91784 -0.00139 0.00991 -0.02521 -0.01433 1.90351 A6 1.97397 0.00280 0.00745 0.04189 0.04618 2.02015 A7 1.85564 0.00056 -0.01639 -0.00396 -0.02106 1.83458 A8 1.89640 0.00082 -0.00046 0.01105 0.01136 1.90776 A9 1.89673 -0.00033 -0.00541 -0.00224 -0.00695 1.88978 A10 1.91353 -0.00027 0.00179 -0.00246 -0.00061 1.91292 A11 1.88962 -0.00084 0.00199 -0.01141 -0.00916 1.88045 A12 1.98021 0.00138 -0.00314 0.02459 0.02022 2.00042 A13 1.88320 -0.00019 -0.00845 -0.01337 -0.02200 1.86119 A14 1.91972 -0.00076 0.00766 -0.00109 0.00649 1.92621 A15 1.87457 0.00063 -0.00041 0.00176 0.00205 1.87662 A16 2.06077 0.00308 0.01318 0.03131 0.04057 2.10135 A17 2.14327 -0.00132 0.00441 -0.01040 -0.00815 2.13512 A18 2.07864 -0.00164 -0.01769 -0.01669 -0.03656 2.04209 A19 2.01530 -0.00071 -0.02051 -0.00343 -0.02637 1.98893 A20 2.17062 0.00140 0.01829 0.01748 0.03335 2.20397 A21 2.08620 -0.00031 -0.00130 0.00697 0.00326 2.08946 A22 2.12579 0.00021 0.00802 0.00371 0.01172 2.13751 A23 2.12616 0.00038 0.00990 0.00502 0.01491 2.14107 A24 2.03098 -0.00058 -0.01801 -0.00858 -0.02661 2.00437 D1 1.40464 -0.00118 -0.05296 -0.06712 -0.11937 1.28527 D2 -0.63220 0.00046 -0.04104 -0.03352 -0.07482 -0.70702 D3 -2.75505 -0.00004 -0.04601 -0.04119 -0.08729 -2.84234 D4 -1.74320 -0.00047 -0.05469 -0.02471 -0.07870 -1.82190 D5 2.50315 0.00117 -0.04277 0.00888 -0.03415 2.46900 D6 0.38029 0.00067 -0.04774 0.00121 -0.04662 0.33367 D7 3.08689 0.00446 -0.01126 0.16811 0.15699 -3.03930 D8 -0.02046 0.00044 -0.00729 0.02340 0.01633 -0.00413 D9 -0.04812 0.00370 -0.00940 0.12340 0.11388 0.06576 D10 3.12772 -0.00031 -0.00544 -0.02132 -0.02679 3.10093 D11 1.00972 0.00088 -0.01479 0.01521 0.00049 1.01021 D12 3.06011 0.00002 -0.02278 -0.00874 -0.03122 3.02889 D13 -1.14408 0.00110 -0.02387 0.00093 -0.02238 -1.16646 D14 -3.13714 0.00009 -0.00564 0.02094 0.01517 -3.12197 D15 -1.08675 -0.00077 -0.01363 -0.00300 -0.01653 -1.10328 D16 0.99225 0.00031 -0.01473 0.00667 -0.00769 0.98455 D17 -1.12497 0.00101 -0.02848 0.02095 -0.00742 -1.13239 D18 0.92542 0.00015 -0.03647 -0.00299 -0.03912 0.88630 D19 3.00442 0.00123 -0.03757 0.00668 -0.03029 2.97413 D20 -0.58782 0.00131 -0.02534 0.08693 0.06127 -0.52655 D21 2.71447 -0.00135 0.00987 -0.06494 -0.05505 2.65942 D22 -2.73823 0.00125 -0.03120 0.07329 0.04204 -2.69619 D23 0.56406 -0.00141 0.00401 -0.07858 -0.07428 0.48978 D24 1.49978 0.00153 -0.02504 0.08882 0.06364 1.56342 D25 -1.48111 -0.00113 0.01017 -0.06305 -0.05268 -1.53380 D26 3.03233 0.00177 -0.02675 0.09187 0.06540 3.09773 D27 -0.13422 0.00202 -0.03380 0.09963 0.06612 -0.06810 D28 0.05754 -0.00097 0.01052 -0.06494 -0.05470 0.00283 D29 -3.10901 -0.00071 0.00348 -0.05717 -0.05398 3.12019 Item Value Threshold Converged? Maximum Force 0.015366 0.000450 NO RMS Force 0.002867 0.000300 NO Maximum Displacement 0.262293 0.001800 NO RMS Displacement 0.071780 0.001200 NO Predicted change in Energy=-4.474670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.830664 0.170411 -0.216622 2 1 0 -2.877955 -0.010525 -0.396408 3 6 0 -0.999649 -1.087166 -0.123494 4 1 0 -0.882281 -1.507224 -1.126231 5 1 0 -1.554109 -1.839387 0.436480 6 6 0 0.389796 -0.925681 0.527802 7 1 0 0.277239 -0.526436 1.533830 8 1 0 0.825549 -1.921462 0.633501 9 6 0 -1.371141 1.395411 -0.134470 10 1 0 -0.314850 1.575531 -0.049196 11 1 0 -2.004203 2.254050 -0.244183 12 6 0 1.361044 -0.086775 -0.264077 13 1 0 1.208247 -0.129852 -1.331960 14 6 0 2.357096 0.616378 0.223041 15 1 0 3.037939 1.162783 -0.403214 16 1 0 2.541941 0.707944 1.280202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077905 0.000000 3 C 1.510217 2.182126 0.000000 4 H 2.131027 2.599128 1.093484 0.000000 5 H 2.131270 2.406452 1.089419 1.733133 0.000000 6 C 2.585736 3.517084 1.542991 2.166148 2.149876 7 H 2.827178 3.734600 2.166006 3.063064 2.506363 8 H 3.486274 4.292824 2.144864 2.486954 2.389210 9 C 1.310930 2.077440 2.510242 3.106101 3.289891 10 H 2.073665 3.034079 2.750349 3.314417 3.665148 11 H 2.091036 2.432060 3.491048 4.022922 4.173981 12 C 3.202404 4.241749 2.567765 2.791683 3.472829 13 H 3.251017 4.193631 2.692888 2.511929 3.698716 14 C 4.234327 5.308718 3.780197 4.101681 4.623188 15 H 4.972214 6.031128 4.630619 4.797897 5.550226 16 H 4.652859 5.718609 4.211370 4.735313 4.896773 6 7 8 9 10 6 C 0.000000 7 H 1.088191 0.000000 8 H 1.092077 1.748523 0.000000 9 C 2.987805 3.032141 4.051775 0.000000 10 H 2.661863 2.697184 3.741062 1.074927 0.000000 11 H 4.054366 4.012158 5.119837 1.072411 1.830935 12 C 1.508031 2.144855 2.111511 3.111030 2.370243 13 H 2.182182 3.039211 2.686887 3.227019 2.621762 14 C 2.518153 2.711088 2.992448 3.825502 2.851909 15 H 3.498733 3.771878 3.934719 4.423385 3.396599 16 H 2.804740 2.591698 3.205932 4.217360 3.268219 11 12 13 14 15 11 H 0.000000 12 C 4.099359 0.000000 13 H 4.145610 1.079619 0.000000 14 C 4.682008 1.312946 2.072376 0.000000 15 H 5.161332 2.095884 2.425128 1.074384 0.000000 16 H 5.038017 2.100212 3.050251 1.077098 1.812948 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 1.833666 0.203622 0.037154 2 1 0 2.896137 0.051941 0.137302 3 6 0 1.020955 -1.063894 0.154039 4 1 0 1.003163 -1.375894 1.201916 5 1 0 1.535889 -1.866577 -0.372626 6 6 0 -0.424771 -0.984686 -0.379273 7 1 0 -0.411684 -0.693772 -1.427775 8 1 0 -0.849903 -1.989807 -0.338926 9 6 0 1.346061 1.408894 -0.130467 10 1 0 0.283252 1.569740 -0.136117 11 1 0 1.970542 2.279796 -0.170676 12 6 0 -1.335168 -0.074761 0.406456 13 1 0 -1.084984 -0.002657 1.454209 14 6 0 -2.384241 0.563902 -0.057639 15 1 0 -3.015179 1.167899 0.567985 16 1 0 -2.666252 0.540873 -1.096908 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9865883 2.3792401 1.8489441 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 221.5602530556 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) = -231.686099574 A.U. after 12 cycles Convg = 0.7720D-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 -0.005280417 -0.006974741 -0.000937148 2 1 0.000107028 0.002410656 0.001782410 3 6 0.001723360 -0.006282948 -0.002773837 4 1 0.000745081 0.001824422 0.002202811 5 1 0.000698763 0.003065999 0.000387468 6 6 0.001395273 -0.003161556 0.008848022 7 1 -0.000212434 -0.000145850 -0.002476291 8 1 -0.002095454 0.001906988 -0.000832156 9 6 0.006959222 0.005775086 -0.006152311 10 1 -0.005095875 0.003393867 0.005234189 11 1 -0.001431041 -0.000152806 0.001449678 12 6 -0.001621951 -0.004608959 -0.010743687 13 1 0.002822698 0.000774937 0.000881001 14 6 0.004275968 0.005850228 0.005555257 15 1 -0.001429581 -0.001421262 -0.001691392 16 1 -0.001560639 -0.002254062 -0.000734012 ------------------------------------------------------------------- Cartesian Forces: Max 0.010743687 RMS 0.003808306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007002219 RMS 0.002079645 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.12D-03 DEPred=-4.47D-03 R= 9.20D-01 SS= 1.41D+00 RLast= 5.83D-01 DXNew= 1.4270D+00 1.7498D+00 Trust test= 9.20D-01 RLast= 5.83D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00245 0.00553 0.01282 0.01539 Eigenvalues --- 0.02097 0.02685 0.02688 0.02774 0.03609 Eigenvalues --- 0.04020 0.04910 0.05407 0.05699 0.09556 Eigenvalues --- 0.09948 0.13036 0.13472 0.15989 0.15997 Eigenvalues --- 0.16000 0.16036 0.16391 0.17908 0.21997 Eigenvalues --- 0.22277 0.26457 0.28166 0.28683 0.35208 Eigenvalues --- 0.37132 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37323 0.37562 Eigenvalues --- 0.56648 0.60045 RFO step: Lambda=-3.50569369D-03 EMin= 2.28855697D-03 Quartic linear search produced a step of 0.01235. Iteration 1 RMS(Cart)= 0.09496351 RMS(Int)= 0.00593383 Iteration 2 RMS(Cart)= 0.00879758 RMS(Int)= 0.00153202 Iteration 3 RMS(Cart)= 0.00008950 RMS(Int)= 0.00153101 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00153101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03695 -0.00081 0.00005 -0.00104 -0.00099 2.03596 R2 2.85390 0.00247 -0.00025 -0.00186 -0.00434 2.84956 R3 2.47730 0.00700 -0.00006 0.01238 0.01127 2.48857 R4 2.06639 -0.00264 0.00007 -0.00709 -0.00702 2.05936 R5 2.05870 -0.00227 0.00005 -0.00633 -0.00628 2.05243 R6 2.91583 -0.00145 0.00003 -0.00117 -0.00222 2.91361 R7 2.05638 -0.00232 0.00006 -0.00600 -0.00594 2.05044 R8 2.06373 -0.00266 0.00005 -0.00791 -0.00786 2.05587 R9 2.84977 0.00377 -0.00018 0.01170 0.01101 2.86077 R10 2.03132 -0.00181 -0.00015 -0.01140 -0.01040 2.02091 R11 2.02656 0.00057 0.00001 0.00189 0.00189 2.02846 R12 4.47911 0.00389 0.00567 0.21698 0.22504 4.70415 R13 2.04018 -0.00130 0.00005 -0.00278 -0.00272 2.03746 R14 2.48111 0.00330 0.00014 0.01910 0.01925 2.50036 R15 2.03029 -0.00064 0.00002 -0.00121 -0.00119 2.02910 R16 2.03542 -0.00118 0.00004 -0.00220 -0.00215 2.03327 A1 1.98793 0.00236 -0.00037 0.01366 0.01603 2.00396 A2 2.10352 -0.00231 -0.00013 -0.01437 -0.01175 2.09178 A3 2.19122 -0.00002 0.00049 0.00184 -0.00378 2.18744 A4 1.89906 0.00125 -0.00025 -0.00522 -0.00425 1.89481 A5 1.90351 -0.00093 -0.00018 -0.01582 -0.01330 1.89021 A6 2.02015 -0.00113 0.00057 0.00244 -0.00325 2.01690 A7 1.83458 0.00087 -0.00026 0.01383 0.01274 1.84732 A8 1.90776 -0.00103 0.00014 -0.00147 0.00090 1.90865 A9 1.88978 0.00116 -0.00009 0.00750 0.00869 1.89847 A10 1.91292 0.00039 -0.00001 -0.00406 -0.00356 1.90936 A11 1.88045 0.00031 -0.00011 -0.00427 -0.00377 1.87669 A12 2.00042 -0.00325 0.00025 -0.00825 -0.00993 1.99049 A13 1.86119 0.00012 -0.00027 0.00220 0.00163 1.86282 A14 1.92621 0.00129 0.00008 0.00296 0.00285 1.92906 A15 1.87662 0.00135 0.00003 0.01233 0.01366 1.89028 A16 2.10135 0.00246 0.00050 0.02649 0.02260 2.12394 A17 2.13512 -0.00201 -0.00010 -0.01127 -0.01184 2.12328 A18 2.04209 0.00006 -0.00045 -0.00521 -0.00613 2.03595 A19 1.98893 0.00501 -0.00033 0.01794 0.01728 2.00620 A20 2.20397 -0.00483 0.00041 -0.01157 -0.01150 2.19247 A21 2.08946 -0.00018 0.00004 -0.00465 -0.00495 2.08451 A22 2.13751 -0.00177 0.00014 -0.00716 -0.00718 2.13033 A23 2.14107 -0.00155 0.00018 -0.00507 -0.00505 2.13602 A24 2.00437 0.00335 -0.00033 0.01291 0.01241 2.01679 D1 1.28527 0.00040 -0.00147 -0.11291 -0.11333 1.17194 D2 -0.70702 -0.00080 -0.00092 -0.11813 -0.11915 -0.82616 D3 -2.84234 -0.00079 -0.00108 -0.11728 -0.11788 -2.96022 D4 -1.82190 -0.00059 -0.00097 -0.15071 -0.15051 -1.97242 D5 2.46900 -0.00179 -0.00042 -0.15593 -0.15633 2.31266 D6 0.33367 -0.00178 -0.00058 -0.15508 -0.15507 0.17860 D7 -3.03930 -0.00496 0.00194 -0.09087 -0.08790 -3.12721 D8 -0.00413 0.00086 0.00020 0.02341 0.02396 0.01983 D9 0.06576 -0.00382 0.00141 -0.05022 -0.04847 0.01728 D10 3.10093 0.00200 -0.00033 0.06407 0.06339 -3.11887 D11 1.01021 -0.00100 0.00001 -0.02710 -0.02653 0.98368 D12 3.02889 -0.00048 -0.00039 -0.02898 -0.02852 3.00038 D13 -1.16646 -0.00060 -0.00028 -0.02158 -0.02013 -1.18659 D14 -3.12197 -0.00100 0.00019 -0.03345 -0.03384 3.12738 D15 -1.10328 -0.00048 -0.00020 -0.03533 -0.03582 -1.13910 D16 0.98455 -0.00060 -0.00009 -0.02792 -0.02744 0.95712 D17 -1.13239 0.00010 -0.00009 -0.01392 -0.01359 -1.14597 D18 0.88630 0.00062 -0.00048 -0.01580 -0.01557 0.87073 D19 2.97413 0.00051 -0.00037 -0.00839 -0.00719 2.96694 D20 -0.52655 -0.00061 0.00076 -0.03948 -0.03904 -0.56560 D21 2.65942 -0.00052 -0.00068 -0.08519 -0.08639 2.57303 D22 -2.69619 0.00030 0.00052 -0.03014 -0.02908 -2.72527 D23 0.48978 0.00039 -0.00092 -0.07585 -0.07643 0.41335 D24 1.56342 -0.00129 0.00079 -0.04131 -0.04044 1.52298 D25 -1.53380 -0.00120 -0.00065 -0.08702 -0.08779 -1.62159 D26 3.09773 -0.00029 0.00081 0.02009 0.02075 3.11848 D27 -0.06810 0.00078 0.00082 0.05573 0.05640 -0.01170 D28 0.00283 -0.00031 -0.00068 -0.02851 -0.02904 -0.02621 D29 3.12019 0.00076 -0.00067 0.00713 0.00660 3.12680 Item Value Threshold Converged? Maximum Force 0.007002 0.000450 NO RMS Force 0.002080 0.000300 NO Maximum Displacement 0.516889 0.001800 NO RMS Displacement 0.099833 0.001200 NO Predicted change in Energy=-2.062597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804421 0.170187 -0.273737 2 1 0 -2.828449 0.019657 -0.572830 3 6 0 -0.994182 -1.093612 -0.131785 4 1 0 -0.870375 -1.539049 -1.118624 5 1 0 -1.574442 -1.807744 0.445207 6 6 0 0.388025 -0.926773 0.530680 7 1 0 0.266754 -0.470063 1.507429 8 1 0 0.793176 -1.922376 0.698584 9 6 0 -1.356342 1.390053 -0.060744 10 1 0 -0.342217 1.574300 0.224329 11 1 0 -1.992303 2.249092 -0.159844 12 6 0 1.380659 -0.143697 -0.301925 13 1 0 1.271748 -0.260253 -1.368235 14 6 0 2.331821 0.644442 0.172216 15 1 0 3.020078 1.158284 -0.472157 16 1 0 2.474469 0.805552 1.226436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.507922 2.190531 0.000000 4 H 2.123150 2.561544 1.089767 0.000000 5 H 2.117070 2.438919 1.086097 1.735936 0.000000 6 C 2.580160 3.529755 1.541814 2.163020 2.152834 7 H 2.805751 3.761328 2.160046 3.054824 2.511516 8 H 3.474441 4.301646 2.137992 2.493308 2.383895 9 C 1.316895 2.075408 2.510936 3.151969 3.244913 10 H 2.087497 3.038706 2.769410 3.431533 3.606299 11 H 2.090482 2.416626 3.488654 4.065463 4.122938 12 C 3.200633 4.220980 2.563427 2.771491 3.472735 13 H 3.293329 4.186005 2.712514 2.507252 3.712694 14 C 4.187157 5.251080 3.765042 4.085090 4.620242 15 H 4.928640 5.959184 4.615319 4.777986 5.545133 16 H 4.578548 5.654727 4.181283 4.710036 4.881938 6 7 8 9 10 6 C 0.000000 7 H 1.085048 0.000000 8 H 1.087917 1.743722 0.000000 9 C 2.959777 2.924660 4.021093 0.000000 10 H 2.623447 2.489299 3.706856 1.069422 0.000000 11 H 4.028512 3.908573 5.088903 1.073413 1.823655 12 C 1.513857 2.149665 2.123641 3.146701 2.489329 13 H 2.197975 3.053437 2.695074 3.367476 2.916630 14 C 2.524986 2.699892 3.038592 3.769980 2.831578 15 H 3.504404 3.761790 3.977460 4.401821 3.458785 16 H 2.799692 2.565181 3.247609 4.083330 3.086893 11 12 13 14 15 11 H 0.000000 12 C 4.137934 0.000000 13 H 4.290810 1.078177 0.000000 14 C 4.624199 1.323132 2.077310 0.000000 15 H 5.139199 2.100435 2.423193 1.073754 0.000000 16 H 4.894654 2.105559 3.052016 1.075958 1.818605 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 1.814180 0.216011 0.115251 2 1 0 2.861739 0.102774 0.340082 3 6 0 1.022222 -1.067156 0.125910 4 1 0 0.986880 -1.444575 1.147624 5 1 0 1.569720 -1.810604 -0.446050 6 6 0 -0.411580 -0.968607 -0.432383 7 1 0 -0.378201 -0.579279 -1.444628 8 1 0 -0.807588 -1.979723 -0.498611 9 6 0 1.324767 1.410879 -0.143547 10 1 0 0.287479 1.558879 -0.357540 11 1 0 1.948220 2.284600 -0.155091 12 6 0 -1.351156 -0.145030 0.422414 13 1 0 -1.155225 -0.185221 1.481877 14 6 0 -2.353572 0.593119 -0.025893 15 1 0 -2.999081 1.139795 0.635477 16 1 0 -2.583108 0.678064 -1.073645 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8804195 2.4062495 1.8707879 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 221.5656060320 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) = -231.687969745 A.U. after 13 cycles Convg = 0.2860D-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 0.000251817 0.003775421 0.000655171 2 1 0.000630000 0.000643555 -0.000153018 3 6 0.000434163 -0.002637782 -0.003218280 4 1 0.000850136 -0.000215486 0.000710071 5 1 0.000455483 -0.000147327 0.001065633 6 6 0.001284239 -0.001556379 0.003601578 7 1 0.000695011 0.000600378 -0.000567501 8 1 0.000165798 -0.000077810 -0.000845400 9 6 -0.003337548 0.000141986 0.001830872 10 1 -0.000514835 0.001733817 0.000222800 11 1 -0.000356328 -0.000204214 -0.001286399 12 6 0.004126261 0.005711945 -0.000609404 13 1 0.001787249 -0.000632315 0.000809445 14 6 -0.003948067 -0.005607777 -0.000919569 15 1 -0.001010400 -0.000694995 -0.001036929 16 1 -0.001512980 -0.000833018 -0.000259070 ------------------------------------------------------------------- Cartesian Forces: Max 0.005711945 RMS 0.001947849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009696589 RMS 0.001574321 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.87D-03 DEPred=-2.06D-03 R= 9.07D-01 SS= 1.41D+00 RLast= 4.65D-01 DXNew= 2.4000D+00 1.3942D+00 Trust test= 9.07D-01 RLast= 4.65D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00256 0.00653 0.01283 0.01607 Eigenvalues --- 0.01751 0.02679 0.02683 0.02833 0.03632 Eigenvalues --- 0.04150 0.05314 0.05373 0.06208 0.09535 Eigenvalues --- 0.09905 0.12936 0.13543 0.15081 0.15999 Eigenvalues --- 0.16001 0.16028 0.16063 0.18118 0.21212 Eigenvalues --- 0.22055 0.26321 0.27903 0.28807 0.35225 Eigenvalues --- 0.36848 0.37205 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37514 0.37718 Eigenvalues --- 0.59068 0.63341 RFO step: Lambda=-1.28095975D-03 EMin= 2.38874175D-03 Quartic linear search produced a step of 0.11567. Iteration 1 RMS(Cart)= 0.04409486 RMS(Int)= 0.00111253 Iteration 2 RMS(Cart)= 0.00136403 RMS(Int)= 0.00028565 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00028565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03596 -0.00065 -0.00011 -0.00168 -0.00180 2.03416 R2 2.84956 0.00370 -0.00050 0.01156 0.01066 2.86022 R3 2.48857 -0.00121 0.00130 0.00189 0.00298 2.49155 R4 2.05936 -0.00046 -0.00081 -0.00303 -0.00384 2.05552 R5 2.05243 0.00042 -0.00073 -0.00044 -0.00116 2.05126 R6 2.91361 -0.00034 -0.00026 -0.00149 -0.00193 2.91167 R7 2.05044 -0.00034 -0.00069 -0.00236 -0.00305 2.04739 R8 2.05587 0.00000 -0.00091 -0.00220 -0.00310 2.05276 R9 2.86077 -0.00103 0.00127 -0.00232 -0.00115 2.85962 R10 2.02091 0.00146 -0.00120 -0.00158 -0.00260 2.01832 R11 2.02846 0.00017 0.00022 0.00107 0.00129 2.02974 R12 4.70415 0.00331 0.02603 0.17241 0.19887 4.90302 R13 2.03746 -0.00091 -0.00032 -0.00298 -0.00329 2.03417 R14 2.50036 -0.00970 0.00223 -0.01116 -0.00894 2.49142 R15 2.02910 -0.00036 -0.00014 -0.00124 -0.00137 2.02773 R16 2.03327 -0.00058 -0.00025 -0.00190 -0.00215 2.03112 A1 2.00396 -0.00041 0.00185 -0.00276 -0.00041 2.00356 A2 2.09178 -0.00150 -0.00136 -0.01672 -0.01758 2.07419 A3 2.18744 0.00191 -0.00044 0.01951 0.01799 2.20543 A4 1.89481 0.00082 -0.00049 0.00554 0.00527 1.90008 A5 1.89021 0.00054 -0.00154 -0.00583 -0.00687 1.88334 A6 2.01690 -0.00038 -0.00038 0.00804 0.00654 2.02344 A7 1.84732 0.00030 0.00147 0.00574 0.00706 1.85438 A8 1.90865 -0.00061 0.00010 -0.00514 -0.00466 1.90400 A9 1.89847 -0.00059 0.00101 -0.00840 -0.00718 1.89129 A10 1.90936 0.00115 -0.00041 0.00691 0.00656 1.91592 A11 1.87669 0.00042 -0.00044 -0.00094 -0.00129 1.87540 A12 1.99049 -0.00186 -0.00115 -0.01144 -0.01293 1.97756 A13 1.86282 0.00013 0.00019 0.00661 0.00674 1.86956 A14 1.92906 -0.00019 0.00033 -0.00265 -0.00235 1.92671 A15 1.89028 0.00048 0.00158 0.00268 0.00447 1.89474 A16 2.12394 -0.00070 0.00261 0.01251 0.01428 2.13823 A17 2.12328 -0.00037 -0.00137 -0.01001 -0.01149 2.11178 A18 2.03595 0.00108 -0.00071 -0.00229 -0.00311 2.03285 A19 2.00620 0.00231 0.00200 0.01469 0.01637 2.02257 A20 2.19247 -0.00286 -0.00133 -0.01396 -0.01561 2.17686 A21 2.08451 0.00055 -0.00057 -0.00061 -0.00149 2.08301 A22 2.13033 -0.00101 -0.00083 -0.00772 -0.00857 2.12176 A23 2.13602 -0.00114 -0.00058 -0.00734 -0.00795 2.12807 A24 2.01679 0.00215 0.00144 0.01508 0.01650 2.03328 D1 1.17194 0.00029 -0.01311 -0.05749 -0.07044 1.10150 D2 -0.82616 -0.00077 -0.01378 -0.06406 -0.07786 -0.90403 D3 -2.96022 -0.00014 -0.01363 -0.05413 -0.06767 -3.02789 D4 -1.97242 0.00055 -0.01741 -0.04762 -0.06481 -2.03722 D5 2.31266 -0.00051 -0.01808 -0.05419 -0.07223 2.24044 D6 0.17860 0.00012 -0.01794 -0.04426 -0.06203 0.11657 D7 -3.12721 0.00089 -0.01017 0.02776 0.01776 -3.10945 D8 0.01983 -0.00084 0.00277 -0.01905 -0.01624 0.00359 D9 0.01728 0.00061 -0.00561 0.01741 0.01189 0.02917 D10 -3.11887 -0.00111 0.00733 -0.02941 -0.02211 -3.14098 D11 0.98368 -0.00057 -0.00307 -0.00735 -0.01032 0.97335 D12 3.00038 0.00040 -0.00330 0.00353 0.00037 3.00075 D13 -1.18659 0.00014 -0.00233 -0.00089 -0.00289 -1.18948 D14 3.12738 -0.00025 -0.00391 0.00175 -0.00229 3.12510 D15 -1.13910 0.00072 -0.00414 0.01262 0.00841 -1.13069 D16 0.95712 0.00046 -0.00317 0.00820 0.00515 0.96226 D17 -1.14597 -0.00055 -0.00157 0.00120 -0.00030 -1.14628 D18 0.87073 0.00042 -0.00180 0.01207 0.01040 0.88112 D19 2.96694 0.00017 -0.00083 0.00765 0.00713 2.97407 D20 -0.56560 -0.00057 -0.00452 -0.06210 -0.06674 -0.63233 D21 2.57303 0.00052 -0.00999 -0.01217 -0.02215 2.55087 D22 -2.72527 -0.00055 -0.00336 -0.06063 -0.06399 -2.78926 D23 0.41335 0.00054 -0.00884 -0.01070 -0.01941 0.39394 D24 1.52298 -0.00088 -0.00468 -0.06868 -0.07342 1.44955 D25 -1.62159 0.00021 -0.01015 -0.01875 -0.02884 -1.65043 D26 3.11848 -0.00046 0.00240 -0.02168 -0.01918 3.09930 D27 -0.01170 -0.00082 0.00652 -0.02371 -0.01709 -0.02879 D28 -0.02621 0.00067 -0.00336 0.03032 0.02687 0.00066 D29 3.12680 0.00031 0.00076 0.02829 0.02895 -3.12744 Item Value Threshold Converged? Maximum Force 0.009697 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.176942 0.001800 NO RMS Displacement 0.043997 0.001200 NO Predicted change in Energy=-6.948444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.792553 0.181641 -0.280548 2 1 0 -2.795986 0.037491 -0.642555 3 6 0 -0.983243 -1.088557 -0.130608 4 1 0 -0.859373 -1.544416 -1.110412 5 1 0 -1.567130 -1.788754 0.458521 6 6 0 0.399479 -0.932418 0.531011 7 1 0 0.290525 -0.463684 1.501704 8 1 0 0.794200 -1.930186 0.700260 9 6 0 -1.381559 1.406195 -0.016116 10 1 0 -0.389728 1.619233 0.317963 11 1 0 -2.031969 2.249800 -0.153863 12 6 0 1.386264 -0.161797 -0.318881 13 1 0 1.320576 -0.325930 -1.380700 14 6 0 2.321475 0.637737 0.154734 15 1 0 3.020209 1.130682 -0.493465 16 1 0 2.432815 0.820963 1.207956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076431 0.000000 3 C 1.513562 2.194564 0.000000 4 H 2.130440 2.543971 1.087736 0.000000 5 H 2.116481 2.461224 1.085482 1.738440 0.000000 6 C 2.589355 3.539629 1.540791 2.157202 2.146187 7 H 2.816395 3.791513 2.162728 3.051787 2.508969 8 H 3.480387 4.308635 2.134943 2.482269 2.377882 9 C 1.318474 2.065521 2.528943 3.190027 3.235338 10 H 2.095903 3.035553 2.808132 3.502785 3.608380 11 H 2.085821 2.390994 3.499286 4.084856 4.111083 12 C 3.197546 4.199487 2.551253 2.753370 3.460329 13 H 3.340589 4.197977 2.729819 2.511960 3.723095 14 C 4.162058 5.213863 3.739341 4.059580 4.593625 15 H 4.910060 5.919917 4.591766 4.752677 5.520241 16 H 4.525275 5.601658 4.136117 4.669942 4.834443 6 7 8 9 10 6 C 0.000000 7 H 1.083434 0.000000 8 H 1.086274 1.745460 0.000000 9 C 2.990076 2.931909 4.047044 0.000000 10 H 2.679396 2.490488 3.761145 1.068047 0.000000 11 H 4.062943 3.936734 5.117523 1.074094 1.821316 12 C 1.513247 2.146232 2.125180 3.195483 2.594569 13 H 2.207008 3.064023 2.679759 3.487676 3.097460 14 C 2.510187 2.674362 3.037169 3.785787 2.888010 15 H 3.489148 3.738165 3.968502 4.436139 3.539034 16 H 2.768945 2.515156 3.242165 4.048493 3.065301 11 12 13 14 15 11 H 0.000000 12 C 4.186568 0.000000 13 H 4.402167 1.076436 0.000000 14 C 4.652576 1.318403 2.070752 0.000000 15 H 5.185775 2.090636 2.407833 1.073026 0.000000 16 H 4.881641 2.095786 3.041969 1.074823 1.826414 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 1.806072 0.190855 0.141104 2 1 0 2.833420 0.063247 0.436022 3 6 0 0.990251 -1.083747 0.114704 4 1 0 0.938746 -1.489332 1.122681 5 1 0 1.531003 -1.813899 -0.479212 6 6 0 -0.437184 -0.958564 -0.451683 7 1 0 -0.399916 -0.539632 -1.450150 8 1 0 -0.841399 -1.962848 -0.541207 9 6 0 1.374776 1.401283 -0.154229 10 1 0 0.360907 1.599078 -0.425651 11 1 0 2.031986 2.249523 -0.106889 12 6 0 -1.360935 -0.144146 0.427707 13 1 0 -1.217938 -0.254599 1.488869 14 6 0 -2.329515 0.632246 -0.016426 15 1 0 -2.980148 1.158613 0.655140 16 1 0 -2.517452 0.762289 -1.066670 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8102200 2.4060587 1.8706863 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 221.3579498744 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) = -231.688730732 A.U. after 11 cycles Convg = 0.4205D-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 0.002683576 0.003934773 0.000288905 2 1 -0.000142554 -0.000943837 -0.000020695 3 6 -0.001733232 0.000289421 0.000386945 4 1 -0.000035935 -0.000162898 -0.000336607 5 1 -0.000612628 -0.001082176 0.000316157 6 6 -0.000801226 0.001130831 -0.001213906 7 1 0.000375833 0.000578686 0.000387567 8 1 0.000842762 -0.000703302 -0.000414876 9 6 -0.003572045 -0.001972233 -0.001506589 10 1 0.001010246 0.000544232 0.001216698 11 1 -0.000059716 -0.000256876 0.000219097 12 6 0.004104087 0.000040021 0.001636800 13 1 -0.000785282 -0.000306281 -0.000016770 14 6 -0.001117497 -0.002131882 -0.001168362 15 1 0.000143682 0.000462201 0.000192929 16 1 -0.000300068 0.000579319 0.000032708 ------------------------------------------------------------------- Cartesian Forces: Max 0.004104087 RMS 0.001323092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003060073 RMS 0.000730414 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -7.61D-04 DEPred=-6.95D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 2.4000D+00 9.0281D-01 Trust test= 1.10D+00 RLast= 3.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00242 0.00590 0.01154 0.01618 Eigenvalues --- 0.01845 0.02676 0.02726 0.02884 0.03663 Eigenvalues --- 0.04223 0.05296 0.05368 0.06388 0.09348 Eigenvalues --- 0.09993 0.12929 0.13563 0.15756 0.15999 Eigenvalues --- 0.16004 0.16038 0.16644 0.17981 0.21603 Eigenvalues --- 0.22579 0.26307 0.28191 0.28716 0.35785 Eigenvalues --- 0.36851 0.37218 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37277 0.37601 0.37912 Eigenvalues --- 0.59176 0.61622 RFO step: Lambda=-4.93906965D-04 EMin= 2.22676907D-03 Quartic linear search produced a step of 0.23020. Iteration 1 RMS(Cart)= 0.05678877 RMS(Int)= 0.00173764 Iteration 2 RMS(Cart)= 0.00249703 RMS(Int)= 0.00013359 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00013357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03416 0.00027 -0.00041 0.00093 0.00051 2.03467 R2 2.86022 -0.00017 0.00245 -0.00210 0.00016 2.86038 R3 2.49155 -0.00306 0.00069 -0.00743 -0.00684 2.48471 R4 2.05552 0.00037 -0.00088 0.00086 -0.00002 2.05550 R5 2.05126 0.00120 -0.00027 0.00395 0.00368 2.05494 R6 2.91167 0.00132 -0.00045 0.00490 0.00437 2.91604 R7 2.04739 0.00056 -0.00070 0.00152 0.00082 2.04821 R8 2.05276 0.00089 -0.00071 0.00244 0.00173 2.05449 R9 2.85962 -0.00007 -0.00027 -0.00178 -0.00210 2.85752 R10 2.01832 0.00202 -0.00060 0.00445 0.00393 2.02225 R11 2.02974 -0.00019 0.00030 -0.00003 0.00027 2.03001 R12 4.90302 0.00140 0.04578 0.13589 0.18188 5.08490 R13 2.03417 0.00011 -0.00076 -0.00001 -0.00077 2.03340 R14 2.49142 -0.00190 -0.00206 -0.00492 -0.00698 2.48444 R15 2.02773 0.00019 -0.00032 0.00047 0.00016 2.02788 R16 2.03112 0.00010 -0.00049 0.00014 -0.00035 2.03077 A1 2.00356 -0.00131 -0.00009 -0.00997 -0.00987 1.99369 A2 2.07419 0.00054 -0.00405 0.00058 -0.00327 2.07092 A3 2.20543 0.00077 0.00414 0.00944 0.01303 2.21847 A4 1.90008 0.00007 0.00121 -0.00337 -0.00205 1.89802 A5 1.88334 0.00009 -0.00158 0.00101 -0.00035 1.88300 A6 2.02344 -0.00020 0.00151 0.00225 0.00322 2.02666 A7 1.85438 -0.00018 0.00163 -0.00137 0.00019 1.85458 A8 1.90400 -0.00010 -0.00107 -0.00267 -0.00354 1.90045 A9 1.89129 0.00032 -0.00165 0.00394 0.00238 1.89367 A10 1.91592 -0.00017 0.00151 0.00325 0.00480 1.92072 A11 1.87540 -0.00010 -0.00030 -0.00019 -0.00044 1.87496 A12 1.97756 0.00157 -0.00298 0.00653 0.00341 1.98097 A13 1.86956 0.00036 0.00155 0.00288 0.00439 1.87395 A14 1.92671 -0.00067 -0.00054 -0.00488 -0.00546 1.92126 A15 1.89474 -0.00105 0.00103 -0.00777 -0.00664 1.88811 A16 2.13823 -0.00100 0.00329 -0.00065 0.00237 2.14059 A17 2.11178 0.00037 -0.00265 -0.00006 -0.00262 2.10916 A18 2.03285 0.00064 -0.00071 0.00085 0.00022 2.03307 A19 2.02257 -0.00111 0.00377 -0.00597 -0.00235 2.02023 A20 2.17686 0.00061 -0.00359 0.00309 -0.00065 2.17622 A21 2.08301 0.00051 -0.00034 0.00407 0.00358 2.08660 A22 2.12176 0.00048 -0.00197 0.00265 0.00056 2.12231 A23 2.12807 -0.00012 -0.00183 -0.00124 -0.00318 2.12489 A24 2.03328 -0.00035 0.00380 -0.00108 0.00260 2.03588 D1 1.10150 0.00000 -0.01622 -0.03400 -0.05015 1.05135 D2 -0.90403 0.00012 -0.01792 -0.03119 -0.04914 -0.95316 D3 -3.02789 -0.00023 -0.01558 -0.03863 -0.05417 -3.08207 D4 -2.03722 -0.00027 -0.01492 -0.05437 -0.06916 -2.10638 D5 2.24044 -0.00015 -0.01663 -0.05156 -0.06815 2.17229 D6 0.11657 -0.00050 -0.01428 -0.05901 -0.07319 0.04338 D7 -3.10945 -0.00038 0.00409 -0.00825 -0.00409 -3.11354 D8 0.00359 0.00007 -0.00374 -0.00174 -0.00548 -0.00189 D9 0.02917 -0.00010 0.00274 0.01285 0.01566 0.04483 D10 -3.14098 0.00035 -0.00509 0.01936 0.01427 -3.12671 D11 0.97335 -0.00003 -0.00238 -0.00440 -0.00673 0.96662 D12 3.00075 0.00025 0.00009 0.00063 0.00078 3.00153 D13 -1.18948 -0.00017 -0.00067 -0.00521 -0.00573 -1.19521 D14 3.12510 -0.00017 -0.00053 -0.00940 -0.00997 3.11512 D15 -1.13069 0.00012 0.00194 -0.00438 -0.00246 -1.13315 D16 0.96226 -0.00030 0.00118 -0.01021 -0.00897 0.95329 D17 -1.14628 -0.00026 -0.00007 -0.01031 -0.01035 -1.15662 D18 0.88112 0.00002 0.00239 -0.00529 -0.00284 0.87829 D19 2.97407 -0.00040 0.00164 -0.01113 -0.00935 2.96473 D20 -0.63233 0.00008 -0.01536 -0.05671 -0.07214 -0.70447 D21 2.55087 -0.00013 -0.00510 -0.09026 -0.09536 2.45551 D22 -2.78926 -0.00033 -0.01473 -0.06203 -0.07675 -2.86602 D23 0.39394 -0.00054 -0.00447 -0.09558 -0.09997 0.29397 D24 1.44955 0.00023 -0.01690 -0.05816 -0.07510 1.37445 D25 -1.65043 0.00001 -0.00664 -0.09171 -0.09832 -1.74875 D26 3.09930 0.00031 -0.00441 0.02801 0.02364 3.12294 D27 -0.02879 -0.00046 -0.00393 -0.00161 -0.00550 -0.03429 D28 0.00066 0.00013 0.00618 -0.00640 -0.00027 0.00039 D29 -3.12744 -0.00064 0.00666 -0.03602 -0.02940 3.12634 Item Value Threshold Converged? Maximum Force 0.003060 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.210182 0.001800 NO RMS Displacement 0.057419 0.001200 NO Predicted change in Energy=-2.814495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.770234 0.199827 -0.292572 2 1 0 -2.756218 0.063822 -0.703213 3 6 0 -0.981352 -1.082142 -0.133359 4 1 0 -0.862910 -1.543501 -1.111246 5 1 0 -1.579662 -1.771254 0.457954 6 6 0 0.406789 -0.948001 0.527122 7 1 0 0.313589 -0.465329 1.493099 8 1 0 0.782922 -1.953046 0.701439 9 6 0 -1.382981 1.414655 0.028468 10 1 0 -0.408723 1.626128 0.417406 11 1 0 -2.034133 2.256666 -0.116437 12 6 0 1.412300 -0.209535 -0.327375 13 1 0 1.388983 -0.437154 -1.378797 14 6 0 2.295689 0.649709 0.130655 15 1 0 2.998722 1.133906 -0.519624 16 1 0 2.341219 0.913248 1.171481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076702 0.000000 3 C 1.513647 2.188176 0.000000 4 H 2.129004 2.516862 1.087724 0.000000 5 H 2.117727 2.469837 1.087429 1.740113 0.000000 6 C 2.593999 3.541485 1.543102 2.156618 2.151399 7 H 2.823715 3.811496 2.168570 3.054377 2.522174 8 H 3.484469 4.308864 2.137294 2.482401 2.382045 9 C 1.314853 2.060555 2.534066 3.212493 3.220738 10 H 2.095737 3.034356 2.822405 3.548185 3.593737 11 H 2.081166 2.382074 3.500896 4.099107 4.093972 12 C 3.208942 4.194344 2.555123 2.751454 3.465191 13 H 3.400923 4.229666 2.754199 2.523214 3.737155 14 C 4.112571 5.153675 3.715913 4.040945 4.581106 15 H 4.864874 5.856460 4.571767 4.736109 5.509738 16 H 4.422269 5.497259 4.089458 4.638200 4.805100 6 7 8 9 10 6 C 0.000000 7 H 1.083868 0.000000 8 H 1.087188 1.749371 0.000000 9 C 3.005674 2.925378 4.060226 0.000000 10 H 2.702450 2.460294 3.783012 1.070127 0.000000 11 H 4.079480 3.938485 5.130925 1.074234 1.823328 12 C 1.512134 2.141663 2.120001 3.252417 2.690815 13 H 2.204131 3.066766 2.644356 3.618476 3.273412 14 C 2.505555 2.651092 3.064080 3.758750 2.889545 15 H 3.485417 3.717330 3.991244 4.424765 3.568052 16 H 2.760701 2.472893 3.296190 3.927792 2.939219 11 12 13 14 15 11 H 0.000000 12 C 4.243176 0.000000 13 H 4.535189 1.076031 0.000000 14 C 4.625011 1.314712 2.069258 0.000000 15 H 5.172309 2.087708 2.407835 1.073109 0.000000 16 H 4.754704 2.090479 3.038792 1.074637 1.827795 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 1.788829 0.185354 0.174295 2 1 0 2.797402 0.047595 0.525140 3 6 0 0.977167 -1.090132 0.100364 4 1 0 0.916151 -1.523910 1.095984 5 1 0 1.528860 -1.802273 -0.508727 6 6 0 -0.448663 -0.955676 -0.474175 7 1 0 -0.411840 -0.499957 -1.456892 8 1 0 -0.846318 -1.960062 -0.596880 9 6 0 1.395467 1.396144 -0.154479 10 1 0 0.400820 1.609761 -0.486469 11 1 0 2.063874 2.233254 -0.074117 12 6 0 -1.389381 -0.182009 0.421949 13 1 0 -1.301643 -0.382024 1.475580 14 6 0 -2.290534 0.676103 -0.002355 15 1 0 -2.945256 1.186323 0.677776 16 1 0 -2.399362 0.912589 -1.044985 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7104083 2.4257794 1.8776846 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 221.3148105273 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) = -231.689015923 A.U. after 11 cycles Convg = 0.3643D-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 -0.000603477 -0.001311302 0.000282711 2 1 -0.000190360 -0.000664880 -0.000306393 3 6 0.000108362 0.000781748 0.000164321 4 1 -0.000187998 -0.000231289 -0.000225629 5 1 0.000172266 -0.000089372 -0.000226107 6 6 -0.000149835 0.000086719 -0.000707829 7 1 -0.000099856 -0.000281641 0.000317534 8 1 -0.000021233 -0.000308204 0.000344536 9 6 0.000066415 0.001835474 -0.000449380 10 1 -0.000249901 0.000187191 0.000662386 11 1 0.000360459 -0.000109457 0.000252793 12 6 -0.001582901 -0.000796457 -0.000396785 13 1 0.000016269 -0.000990164 -0.000315510 14 6 0.000818936 0.001864928 -0.000201714 15 1 0.000684369 -0.000002729 0.000568161 16 1 0.000858483 0.000029434 0.000236904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864928 RMS 0.000629466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003033443 RMS 0.000566486 Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.85D-04 DEPred=-2.81D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 3.23D-01 DXNew= 2.4000D+00 9.6875D-01 Trust test= 1.01D+00 RLast= 3.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00242 0.00454 0.01107 0.01601 Eigenvalues --- 0.01927 0.02692 0.02853 0.03128 0.03698 Eigenvalues --- 0.04208 0.05326 0.05359 0.06681 0.09487 Eigenvalues --- 0.10011 0.12955 0.13588 0.15919 0.15999 Eigenvalues --- 0.16007 0.16040 0.16741 0.17952 0.22408 Eigenvalues --- 0.22647 0.26333 0.28189 0.28810 0.35940 Eigenvalues --- 0.36976 0.37224 0.37229 0.37230 0.37230 Eigenvalues --- 0.37232 0.37264 0.37345 0.37554 0.37611 Eigenvalues --- 0.61431 0.68786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.81795406D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08439 -0.08439 Iteration 1 RMS(Cart)= 0.04291128 RMS(Int)= 0.00087818 Iteration 2 RMS(Cart)= 0.00106738 RMS(Int)= 0.00007656 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00007656 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03467 0.00038 0.00004 0.00115 0.00120 2.03587 R2 2.86038 -0.00037 0.00001 -0.00142 -0.00151 2.85887 R3 2.48471 0.00160 -0.00058 0.00353 0.00289 2.48760 R4 2.05550 0.00028 0.00000 -0.00024 -0.00025 2.05526 R5 2.05494 -0.00016 0.00031 0.00041 0.00072 2.05566 R6 2.91604 0.00009 0.00037 -0.00059 -0.00027 2.91577 R7 2.04821 0.00017 0.00007 0.00006 0.00013 2.04834 R8 2.05449 0.00033 0.00015 0.00064 0.00079 2.05528 R9 2.85752 0.00046 -0.00018 -0.00112 -0.00133 2.85619 R10 2.02225 0.00030 0.00033 0.00100 0.00137 2.02361 R11 2.03001 -0.00034 0.00002 -0.00088 -0.00086 2.02915 R12 5.08490 0.00066 0.01535 0.15862 0.17408 5.25898 R13 2.03340 0.00052 -0.00006 0.00082 0.00076 2.03416 R14 2.48444 0.00303 -0.00059 0.00445 0.00386 2.48830 R15 2.02788 0.00010 0.00001 0.00006 0.00008 2.02796 R16 2.03077 0.00027 -0.00003 0.00042 0.00039 2.03116 A1 1.99369 -0.00040 -0.00083 -0.00798 -0.00869 1.98500 A2 2.07092 0.00090 -0.00028 0.00119 0.00104 2.07196 A3 2.21847 -0.00050 0.00110 0.00686 0.00769 2.22615 A4 1.89802 -0.00009 -0.00017 -0.00048 -0.00060 1.89742 A5 1.88300 -0.00017 -0.00003 -0.00060 -0.00051 1.88249 A6 2.02666 0.00046 0.00027 0.00209 0.00208 2.02874 A7 1.85458 -0.00008 0.00002 -0.00165 -0.00167 1.85290 A8 1.90045 -0.00007 -0.00030 0.00109 0.00090 1.90135 A9 1.89367 -0.00010 0.00020 -0.00081 -0.00056 1.89312 A10 1.92072 -0.00005 0.00040 0.00391 0.00434 1.92505 A11 1.87496 -0.00010 -0.00004 -0.00149 -0.00151 1.87344 A12 1.98097 0.00002 0.00029 -0.00478 -0.00457 1.97640 A13 1.87395 -0.00017 0.00037 -0.00174 -0.00138 1.87257 A14 1.92126 0.00033 -0.00046 0.00320 0.00273 1.92399 A15 1.88811 -0.00005 -0.00056 0.00083 0.00031 1.88842 A16 2.14059 -0.00055 0.00020 0.00550 0.00557 2.14616 A17 2.10916 0.00057 -0.00022 -0.00102 -0.00118 2.10799 A18 2.03307 0.00000 0.00002 -0.00443 -0.00435 2.02872 A19 2.02023 -0.00115 -0.00020 -0.00581 -0.00612 2.01411 A20 2.17622 0.00112 -0.00005 0.00319 0.00303 2.17924 A21 2.08660 0.00001 0.00030 0.00215 0.00234 2.08894 A22 2.12231 0.00053 0.00005 0.00273 0.00267 2.12498 A23 2.12489 0.00038 -0.00027 0.00082 0.00044 2.12533 A24 2.03588 -0.00090 0.00022 -0.00317 -0.00306 2.03282 D1 1.05135 -0.00028 -0.00423 -0.04772 -0.05191 0.99944 D2 -0.95316 -0.00006 -0.00415 -0.04523 -0.04938 -1.00254 D3 -3.08207 -0.00011 -0.00457 -0.04514 -0.04968 -3.13175 D4 -2.10638 -0.00021 -0.00584 -0.04296 -0.04873 -2.15512 D5 2.17229 0.00001 -0.00575 -0.04046 -0.04620 2.12609 D6 0.04338 -0.00004 -0.00618 -0.04038 -0.04650 -0.00312 D7 -3.11354 -0.00032 -0.00035 0.00418 0.00389 -3.10964 D8 -0.00189 0.00013 -0.00046 0.00613 0.00568 0.00379 D9 0.04483 -0.00038 0.00132 -0.00070 0.00065 0.04549 D10 -3.12671 0.00007 0.00120 0.00125 0.00244 -3.12427 D11 0.96662 0.00006 -0.00057 -0.01980 -0.02035 0.94628 D12 3.00153 -0.00023 0.00007 -0.02063 -0.02053 2.98100 D13 -1.19521 -0.00035 -0.00048 -0.02351 -0.02391 -1.21912 D14 3.11512 0.00022 -0.00084 -0.01803 -0.01889 3.09623 D15 -1.13315 -0.00006 -0.00021 -0.01886 -0.01908 -1.15223 D16 0.95329 -0.00019 -0.00076 -0.02174 -0.02246 0.93083 D17 -1.15662 0.00004 -0.00087 -0.01984 -0.02069 -1.17731 D18 0.87829 -0.00025 -0.00024 -0.02066 -0.02087 0.85741 D19 2.96473 -0.00037 -0.00079 -0.02355 -0.02426 2.94047 D20 -0.70447 -0.00010 -0.00609 -0.04321 -0.04929 -0.75376 D21 2.45551 0.00041 -0.00805 -0.01387 -0.02196 2.43355 D22 -2.86602 -0.00031 -0.00648 -0.04730 -0.05373 -2.91975 D23 0.29397 0.00021 -0.00844 -0.01796 -0.02640 0.26756 D24 1.37445 -0.00026 -0.00634 -0.04747 -0.05378 1.32067 D25 -1.74875 0.00026 -0.00830 -0.01813 -0.02645 -1.77520 D26 3.12294 -0.00073 0.00200 -0.02861 -0.02665 3.09630 D27 -0.03429 0.00023 -0.00046 0.00124 0.00074 -0.03355 D28 0.00039 -0.00019 -0.00002 0.00184 0.00185 0.00225 D29 3.12634 0.00077 -0.00248 0.03169 0.02924 -3.12760 Item Value Threshold Converged? Maximum Force 0.003033 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.171766 0.001800 NO RMS Displacement 0.043030 0.001200 NO Predicted change in Energy=-1.308177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.765695 0.207576 -0.300328 2 1 0 -2.728414 0.068281 -0.763387 3 6 0 -0.975974 -1.072851 -0.140463 4 1 0 -0.852476 -1.531154 -1.119017 5 1 0 -1.577695 -1.765104 0.444382 6 6 0 0.407808 -0.941727 0.529367 7 1 0 0.315755 -0.445203 1.488484 8 1 0 0.772267 -1.948518 0.720230 9 6 0 -1.410862 1.420369 0.068577 10 1 0 -0.459663 1.640784 0.508301 11 1 0 -2.067937 2.255676 -0.084788 12 6 0 1.422845 -0.227949 -0.333558 13 1 0 1.429021 -0.513685 -1.371355 14 6 0 2.298805 0.651463 0.105951 15 1 0 3.025294 1.098774 -0.545030 16 1 0 2.330920 0.951268 1.137635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077336 0.000000 3 C 1.512848 2.182031 0.000000 4 H 2.127770 2.490744 1.087594 0.000000 5 H 2.116932 2.478741 1.087808 1.739221 0.000000 6 C 2.594881 3.539380 1.542958 2.157060 2.151139 7 H 2.821065 3.821198 2.171630 3.056651 2.533267 8 H 3.483035 4.303877 2.136336 2.489339 2.373196 9 C 1.316383 2.063068 2.539482 3.230118 3.211900 10 H 2.100877 3.039274 2.837478 3.586594 3.585269 11 H 2.081471 2.383574 3.503509 4.109387 4.084976 12 C 3.218319 4.183952 2.550584 2.737220 3.459953 13 H 3.445798 4.241765 2.758942 2.510806 3.728712 14 C 4.108802 5.135053 3.709198 4.024293 4.580566 15 H 4.879312 5.849337 4.570533 4.720496 5.510739 16 H 4.404892 5.476350 4.082418 4.624814 4.810047 6 7 8 9 10 6 C 0.000000 7 H 1.083935 0.000000 8 H 1.087606 1.748878 0.000000 9 C 3.016518 2.911649 4.066952 0.000000 10 H 2.724391 2.431743 3.800743 1.070849 0.000000 11 H 4.090218 3.930894 5.137126 1.073782 1.821097 12 C 1.511429 2.143055 2.119923 3.302811 2.782935 13 H 2.199736 3.069646 2.620075 3.725440 3.426655 14 C 2.508665 2.654536 3.076939 3.788698 2.958003 15 H 3.488438 3.722989 3.995372 4.489923 3.680788 16 H 2.766184 2.476715 3.318491 3.919677 2.942591 11 12 13 14 15 11 H 0.000000 12 C 4.291368 0.000000 13 H 4.642556 1.076431 0.000000 14 C 4.655997 1.316753 2.072806 0.000000 15 H 5.243209 2.091114 2.414730 1.073150 0.000000 16 H 4.748235 2.092740 3.042127 1.074842 1.826273 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 -1.785051 0.166490 -0.200461 2 1 0 -2.768414 0.007203 -0.610680 3 6 0 -0.957782 -1.095688 -0.094443 4 1 0 -0.877968 -1.544574 -1.081860 5 1 0 -1.509708 -1.805900 0.517360 6 6 0 0.457534 -0.935835 0.498894 7 1 0 0.407132 -0.447863 1.465465 8 1 0 0.855595 -1.934833 0.661490 9 6 0 -1.438943 1.385014 0.157692 10 1 0 -0.470281 1.625270 0.545879 11 1 0 -2.122976 2.205340 0.047371 12 6 0 1.406107 -0.192423 -0.413228 13 1 0 1.361467 -0.471216 -1.451970 14 6 0 2.284151 0.704831 -0.015972 15 1 0 2.962716 1.173588 -0.702607 16 1 0 2.366342 0.998645 1.014661 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6911853 2.4053673 1.8697265 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 220.9602022033 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) = -231.689121828 A.U. after 13 cycles Convg = 0.5261D-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 -0.000585170 0.000142083 -0.000358516 2 1 -0.000175385 0.000170888 0.000302970 3 6 0.000280499 0.000611675 0.001232864 4 1 0.000021741 -0.000088946 -0.000210952 5 1 -0.000019288 0.000115776 -0.000294779 6 6 -0.000404250 0.000325295 -0.000800688 7 1 -0.000344681 -0.000240505 0.000131916 8 1 0.000226030 0.000060707 0.000199053 9 6 0.000027385 -0.000336627 -0.000765407 10 1 -0.000214268 -0.000625086 0.000445466 11 1 0.000102631 0.000088780 0.000073570 12 6 0.001537072 -0.000476609 0.000820689 13 1 -0.000312106 0.000310287 -0.000342776 14 6 -0.000026358 -0.000997411 -0.000514852 15 1 -0.000147743 0.000457273 0.000093408 16 1 0.000033891 0.000482419 -0.000011968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001537072 RMS 0.000470717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001070294 RMS 0.000357782 Search for a local minimum. Step number 8 out of a maximum of 79 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 6 7 8 DE= -1.06D-04 DEPred=-1.31D-04 R= 8.10D-01 SS= 1.41D+00 RLast= 2.46D-01 DXNew= 2.4000D+00 7.3926D-01 Trust test= 8.10D-01 RLast= 2.46D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00242 0.00419 0.01134 0.01612 Eigenvalues --- 0.02079 0.02723 0.02872 0.03452 0.03810 Eigenvalues --- 0.04280 0.05314 0.05375 0.06702 0.09468 Eigenvalues --- 0.10042 0.13021 0.13698 0.15991 0.15999 Eigenvalues --- 0.16031 0.16108 0.16476 0.17982 0.22072 Eigenvalues --- 0.22956 0.26386 0.28307 0.28862 0.35583 Eigenvalues --- 0.36978 0.37205 0.37228 0.37229 0.37230 Eigenvalues --- 0.37233 0.37235 0.37283 0.37574 0.38119 Eigenvalues --- 0.61158 0.69338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.05375349D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82828 0.31642 -0.14470 Iteration 1 RMS(Cart)= 0.01044375 RMS(Int)= 0.00007523 Iteration 2 RMS(Cart)= 0.00009832 RMS(Int)= 0.00003204 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003204 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03587 0.00000 -0.00013 0.00023 0.00010 2.03597 R2 2.85887 0.00010 0.00028 0.00006 0.00029 2.85916 R3 2.48760 -0.00084 -0.00149 0.00071 -0.00081 2.48680 R4 2.05526 0.00023 0.00004 0.00053 0.00057 2.05583 R5 2.05566 -0.00022 0.00041 -0.00080 -0.00039 2.05527 R6 2.91577 0.00036 0.00068 -0.00056 0.00009 2.91586 R7 2.04834 0.00004 0.00010 0.00005 0.00014 2.04848 R8 2.05528 0.00005 0.00011 0.00019 0.00031 2.05559 R9 2.85619 0.00063 -0.00008 0.00077 0.00068 2.85686 R10 2.02361 -0.00017 0.00033 -0.00031 0.00005 2.02366 R11 2.02915 0.00000 0.00019 -0.00035 -0.00016 2.02899 R12 5.25898 -0.00011 -0.00357 0.02283 0.01931 5.27829 R13 2.03416 0.00025 -0.00024 0.00087 0.00063 2.03479 R14 2.48830 -0.00028 -0.00167 0.00069 -0.00098 2.48732 R15 2.02796 0.00003 0.00001 0.00002 0.00003 2.02799 R16 2.03116 0.00012 -0.00012 0.00044 0.00032 2.03148 A1 1.98500 0.00076 0.00006 0.00236 0.00248 1.98748 A2 2.07196 0.00030 -0.00065 0.00208 0.00148 2.07344 A3 2.22615 -0.00107 0.00057 -0.00441 -0.00397 2.22219 A4 1.89742 -0.00013 -0.00019 0.00011 -0.00006 1.89737 A5 1.88249 -0.00042 0.00004 -0.00009 0.00000 1.88249 A6 2.02874 0.00073 0.00011 0.00110 0.00107 2.02981 A7 1.85290 0.00003 0.00031 -0.00127 -0.00097 1.85194 A8 1.90135 -0.00034 -0.00067 -0.00021 -0.00082 1.90053 A9 1.89312 0.00008 0.00044 0.00014 0.00060 1.89372 A10 1.92505 -0.00054 -0.00005 -0.00175 -0.00180 1.92326 A11 1.87344 0.00009 0.00020 0.00104 0.00125 1.87469 A12 1.97640 0.00068 0.00128 -0.00083 0.00042 1.97682 A13 1.87257 -0.00001 0.00087 -0.00263 -0.00177 1.87080 A14 1.92399 0.00023 -0.00126 0.00389 0.00263 1.92662 A15 1.88842 -0.00049 -0.00101 0.00010 -0.00089 1.88753 A16 2.14616 -0.00067 -0.00061 -0.00268 -0.00335 2.14281 A17 2.10799 0.00050 -0.00018 0.00295 0.00280 2.11079 A18 2.02872 0.00019 0.00078 -0.00017 0.00064 2.02936 A19 2.01411 -0.00030 0.00071 -0.00204 -0.00133 2.01278 A20 2.17924 0.00067 -0.00061 0.00323 0.00262 2.18186 A21 2.08894 -0.00035 0.00012 -0.00091 -0.00080 2.08814 A22 2.12498 0.00013 -0.00038 0.00115 0.00078 2.12576 A23 2.12533 0.00027 -0.00054 0.00191 0.00138 2.12671 A24 2.03282 -0.00039 0.00090 -0.00301 -0.00211 2.03071 D1 0.99944 -0.00010 0.00166 -0.01010 -0.00842 0.99102 D2 -1.00254 0.00014 0.00137 -0.00862 -0.00726 -1.00979 D3 -3.13175 -0.00013 0.00069 -0.00948 -0.00878 -3.14053 D4 -2.15512 -0.00023 -0.00164 -0.00715 -0.00875 -2.16387 D5 2.12609 0.00001 -0.00193 -0.00567 -0.00759 2.11850 D6 -0.00312 -0.00026 -0.00260 -0.00654 -0.00911 -0.01223 D7 -3.10964 -0.00061 -0.00126 -0.00662 -0.00786 -3.11751 D8 0.00379 -0.00006 -0.00177 -0.00194 -0.00371 0.00008 D9 0.04549 -0.00047 0.00215 -0.00970 -0.00752 0.03796 D10 -3.12427 0.00007 0.00165 -0.00501 -0.00337 -3.12764 D11 0.94628 0.00011 0.00252 -0.00558 -0.00304 0.94324 D12 2.98100 -0.00015 0.00364 -0.00906 -0.00540 2.97560 D13 -1.21912 -0.00028 0.00328 -0.00874 -0.00542 -1.22455 D14 3.09623 0.00019 0.00180 -0.00479 -0.00300 3.09323 D15 -1.15223 -0.00007 0.00292 -0.00828 -0.00536 -1.15759 D16 0.93083 -0.00021 0.00256 -0.00795 -0.00538 0.92545 D17 -1.17731 0.00009 0.00206 -0.00633 -0.00426 -1.18158 D18 0.85741 -0.00017 0.00317 -0.00981 -0.00662 0.85079 D19 2.94047 -0.00030 0.00281 -0.00949 -0.00664 2.93383 D20 -0.75376 0.00012 -0.00197 0.00429 0.00230 -0.75146 D21 2.43355 -0.00025 -0.01003 -0.00284 -0.01287 2.42068 D22 -2.91975 0.00015 -0.00188 0.00421 0.00234 -2.91741 D23 0.26756 -0.00022 -0.00993 -0.00292 -0.01284 0.25473 D24 1.32067 0.00032 -0.00163 0.00515 0.00352 1.32419 D25 -1.77520 -0.00005 -0.00969 -0.00198 -0.01166 -1.78686 D26 3.09630 0.00055 0.00800 0.00799 0.01600 3.11229 D27 -0.03355 -0.00010 -0.00092 0.00309 0.00217 -0.03137 D28 0.00225 0.00017 -0.00036 0.00059 0.00022 0.00247 D29 -3.12760 -0.00049 -0.00928 -0.00431 -0.01360 -3.14120 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.044221 0.001800 NO RMS Displacement 0.010493 0.001200 NO Predicted change in Energy=-3.273207D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.764381 0.209154 -0.303878 2 1 0 -2.722948 0.073898 -0.776763 3 6 0 -0.975356 -1.071605 -0.141796 4 1 0 -0.849366 -1.530095 -1.120280 5 1 0 -1.579200 -1.763952 0.440365 6 6 0 0.407153 -0.942359 0.531136 7 1 0 0.312098 -0.442973 1.488558 8 1 0 0.768638 -1.949200 0.728222 9 6 0 -1.409726 1.418218 0.075760 10 1 0 -0.463867 1.628550 0.531701 11 1 0 -2.059553 2.258603 -0.080135 12 6 0 1.427739 -0.236203 -0.332140 13 1 0 1.433410 -0.526098 -1.369129 14 6 0 2.297487 0.652090 0.100237 15 1 0 3.018174 1.103104 -0.554657 16 1 0 2.323699 0.966867 1.127797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077388 0.000000 3 C 1.513002 2.183904 0.000000 4 H 2.128087 2.490202 1.087896 0.000000 5 H 2.116917 2.483395 1.087604 1.738665 0.000000 6 C 2.595918 3.541314 1.543008 2.156721 2.151476 7 H 2.819550 3.822347 2.170431 3.055629 2.533910 8 H 3.484237 4.306863 2.137433 2.492096 2.372661 9 C 1.315956 2.063624 2.536775 3.230645 3.207470 10 H 2.098622 3.038497 2.829498 3.585344 3.572307 11 H 2.082649 2.387115 3.502794 4.111044 4.084434 12 C 3.223162 4.185935 2.551273 2.735056 3.460124 13 H 3.449815 4.241014 2.757912 2.506193 3.725905 14 C 4.105883 5.129152 3.706914 4.019239 4.580573 15 H 4.871845 5.836872 4.565972 4.712911 5.508713 16 H 4.397297 5.467485 4.080564 4.621365 4.812749 6 7 8 9 10 6 C 0.000000 7 H 1.084011 0.000000 8 H 1.087769 1.747930 0.000000 9 C 3.013427 2.902535 4.063309 0.000000 10 H 2.714452 2.410166 3.789193 1.070874 0.000000 11 H 4.087107 3.922248 5.133975 1.073696 1.821407 12 C 1.511787 2.145309 2.119703 3.309789 2.793153 13 H 2.199428 3.070932 2.620310 3.735170 3.443156 14 C 2.510240 2.658640 3.081956 3.785629 2.960526 15 H 3.490028 3.726651 4.002843 4.483640 3.685224 16 H 2.770253 2.482809 3.328862 3.904992 2.926377 11 12 13 14 15 11 H 0.000000 12 C 4.295203 0.000000 13 H 4.649392 1.076762 0.000000 14 C 4.647280 1.316236 2.072147 0.000000 15 H 5.229116 2.091110 2.414361 1.073168 0.000000 16 H 4.726582 2.093213 3.042400 1.075012 1.825241 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 -1.784510 0.167033 -0.206690 2 1 0 -2.763702 0.010182 -0.627814 3 6 0 -0.956945 -1.094593 -0.094394 4 1 0 -0.873008 -1.545858 -1.080717 5 1 0 -1.511359 -1.803940 0.515797 6 6 0 0.456420 -0.934145 0.503541 7 1 0 0.401228 -0.441150 1.467382 8 1 0 0.852431 -1.932589 0.675369 9 6 0 -1.439335 1.382893 0.159751 10 1 0 -0.475571 1.614553 0.565047 11 1 0 -2.116899 2.207678 0.043735 12 6 0 1.411284 -0.199603 -0.409795 13 1 0 1.367845 -0.485043 -1.447125 14 6 0 2.281303 0.708033 -0.020256 15 1 0 2.954286 1.179291 -0.710689 16 1 0 2.355453 1.019170 1.006071 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6858557 2.4060846 1.8710287 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 220.9687045679 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) = -231.689155087 A.U. after 9 cycles Convg = 0.9976D-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 -0.000344899 -0.000057689 -0.000400926 2 1 0.000040902 0.000086691 0.000137434 3 6 0.000094621 0.000089445 0.000579597 4 1 -0.000059134 0.000055230 -0.000077228 5 1 -0.000012731 0.000001156 -0.000109905 6 6 0.000080954 -0.000023882 -0.000256571 7 1 0.000004989 -0.000064879 0.000035690 8 1 -0.000058921 0.000032477 0.000089844 9 6 0.000172616 -0.000023302 -0.000297046 10 1 -0.000146191 -0.000239073 0.000103280 11 1 -0.000023965 0.000008261 0.000152272 12 6 0.000023776 0.000049152 0.000102241 13 1 0.000027944 -0.000043265 -0.000025237 14 6 -0.000071689 0.000124967 -0.000103573 15 1 0.000120188 -0.000020600 0.000059325 16 1 0.000151540 0.000025312 0.000010804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579597 RMS 0.000151501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000458341 RMS 0.000138802 Search for a local minimum. Step number 9 out of a maximum of 79 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 6 7 8 9 DE= -3.33D-05 DEPred=-3.27D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 4.68D-02 DXNew= 2.4000D+00 1.4046D-01 Trust test= 1.02D+00 RLast= 4.68D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00243 0.00414 0.01129 0.01663 Eigenvalues --- 0.02081 0.02730 0.02905 0.03584 0.04150 Eigenvalues --- 0.04292 0.05302 0.05345 0.06248 0.09451 Eigenvalues --- 0.10040 0.13126 0.13816 0.15613 0.16000 Eigenvalues --- 0.16020 0.16042 0.16519 0.17975 0.21322 Eigenvalues --- 0.22662 0.26111 0.28112 0.28848 0.34095 Eigenvalues --- 0.36901 0.37211 0.37228 0.37230 0.37231 Eigenvalues --- 0.37232 0.37270 0.37340 0.37580 0.37783 Eigenvalues --- 0.59851 0.69038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.05974932D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22225 -0.15277 -0.09973 0.03024 Iteration 1 RMS(Cart)= 0.00508274 RMS(Int)= 0.00001533 Iteration 2 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03597 -0.00011 0.00009 -0.00044 -0.00035 2.03562 R2 2.85916 0.00002 -0.00005 0.00034 0.00029 2.85945 R3 2.48680 -0.00023 0.00023 -0.00056 -0.00034 2.48646 R4 2.05583 0.00004 0.00011 0.00003 0.00014 2.05597 R5 2.05527 -0.00005 -0.00015 0.00002 -0.00013 2.05514 R6 2.91586 0.00023 -0.00013 0.00051 0.00037 2.91624 R7 2.04848 0.00000 0.00002 0.00001 0.00002 2.04850 R8 2.05559 -0.00003 0.00007 -0.00012 -0.00005 2.05554 R9 2.85686 0.00022 0.00012 0.00006 0.00018 2.85704 R10 2.02366 -0.00014 -0.00001 -0.00022 -0.00024 2.02342 R11 2.02899 0.00000 -0.00010 -0.00001 -0.00011 2.02888 R12 5.27829 -0.00003 0.01089 0.00030 0.01118 5.28948 R13 2.03479 0.00004 0.00021 -0.00004 0.00018 2.03497 R14 2.48732 0.00021 0.00026 -0.00041 -0.00015 2.48718 R15 2.02799 0.00004 0.00001 0.00007 0.00008 2.02808 R16 2.03148 0.00002 0.00011 0.00000 0.00011 2.03159 A1 1.98748 0.00032 0.00025 0.00146 0.00170 1.98918 A2 2.07344 0.00014 0.00050 0.00013 0.00063 2.07407 A3 2.22219 -0.00046 -0.00074 -0.00166 -0.00241 2.21978 A4 1.89737 -0.00016 0.00001 -0.00169 -0.00168 1.89569 A5 1.88249 -0.00014 -0.00002 0.00076 0.00073 1.88322 A6 2.02981 0.00034 0.00029 0.00059 0.00087 2.03069 A7 1.85194 0.00002 -0.00034 -0.00028 -0.00061 1.85132 A8 1.90053 -0.00008 -0.00001 -0.00033 -0.00034 1.90019 A9 1.89372 0.00000 0.00002 0.00089 0.00091 1.89463 A10 1.92326 -0.00007 -0.00024 0.00034 0.00010 1.92335 A11 1.87469 -0.00012 0.00019 -0.00034 -0.00016 1.87453 A12 1.97682 0.00031 -0.00033 0.00065 0.00032 1.97714 A13 1.87080 -0.00001 -0.00062 -0.00063 -0.00126 1.86954 A14 1.92662 -0.00005 0.00094 -0.00035 0.00058 1.92720 A15 1.88753 -0.00008 0.00003 0.00027 0.00030 1.88783 A16 2.14281 -0.00025 -0.00043 -0.00083 -0.00127 2.14154 A17 2.11079 0.00018 0.00062 0.00071 0.00133 2.11212 A18 2.02936 0.00008 -0.00017 0.00022 0.00004 2.02940 A19 2.01278 -0.00013 -0.00065 -0.00025 -0.00090 2.01188 A20 2.18186 0.00026 0.00081 0.00071 0.00151 2.18337 A21 2.08814 -0.00013 -0.00012 -0.00049 -0.00062 2.08753 A22 2.12576 0.00002 0.00034 -0.00018 0.00015 2.12591 A23 2.12671 0.00012 0.00043 0.00060 0.00102 2.12773 A24 2.03071 -0.00014 -0.00076 -0.00041 -0.00117 2.02954 D1 0.99102 -0.00004 -0.00396 0.00252 -0.00144 0.98958 D2 -1.00979 0.00010 -0.00356 0.00331 -0.00024 -1.01004 D3 -3.14053 -0.00002 -0.00377 0.00114 -0.00262 3.14004 D4 -2.16387 -0.00013 -0.00324 -0.00373 -0.00697 -2.17084 D5 2.11850 0.00001 -0.00284 -0.00294 -0.00578 2.11272 D6 -0.01223 -0.00011 -0.00304 -0.00511 -0.00816 -0.02039 D7 -3.11751 -0.00022 -0.00135 -0.00431 -0.00566 -3.12317 D8 0.00008 0.00008 -0.00026 0.00056 0.00030 0.00038 D9 0.03796 -0.00013 -0.00210 0.00221 0.00010 0.03807 D10 -3.12764 0.00017 -0.00101 0.00708 0.00607 -3.12157 D11 0.94324 0.00007 -0.00189 0.00161 -0.00027 0.94296 D12 2.97560 -0.00005 -0.00265 0.00084 -0.00181 2.97379 D13 -1.22455 -0.00004 -0.00269 0.00134 -0.00135 -1.22590 D14 3.09323 0.00004 -0.00168 -0.00048 -0.00216 3.09107 D15 -1.15759 -0.00008 -0.00244 -0.00125 -0.00369 -1.16128 D16 0.92545 -0.00007 -0.00248 -0.00075 -0.00324 0.92221 D17 -1.18158 0.00002 -0.00207 -0.00050 -0.00257 -1.18415 D18 0.85079 -0.00010 -0.00284 -0.00127 -0.00411 0.84668 D19 2.93383 -0.00009 -0.00288 -0.00078 -0.00365 2.93018 D20 -0.75146 0.00003 -0.00073 0.00118 0.00045 -0.75102 D21 2.42068 0.00009 -0.00150 0.00211 0.00061 2.42128 D22 -2.91741 -0.00007 -0.00089 0.00052 -0.00037 -2.91778 D23 0.25473 -0.00001 -0.00166 0.00146 -0.00021 0.25452 D24 1.32419 0.00001 -0.00068 0.00133 0.00065 1.32483 D25 -1.78686 0.00007 -0.00146 0.00226 0.00081 -1.78605 D26 3.11229 -0.00012 0.00099 -0.00323 -0.00224 3.11005 D27 -0.03137 0.00004 0.00070 0.00078 0.00147 -0.02990 D28 0.00247 -0.00006 0.00019 -0.00226 -0.00208 0.00040 D29 -3.14120 0.00010 -0.00010 0.00174 0.00164 -3.13955 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.019163 0.001800 NO RMS Displacement 0.005086 0.001200 NO Predicted change in Energy=-4.668529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.765184 0.209440 -0.308065 2 1 0 -2.722134 0.074593 -0.783910 3 6 0 -0.975194 -1.070445 -0.142365 4 1 0 -0.847530 -1.528891 -1.120736 5 1 0 -1.579527 -1.763476 0.438342 6 6 0 0.406759 -0.939947 0.531919 7 1 0 0.310783 -0.438694 1.488286 8 1 0 0.767119 -1.946429 0.732720 9 6 0 -1.413047 1.416960 0.078157 10 1 0 -0.470394 1.624098 0.541842 11 1 0 -2.062681 2.258021 -0.074441 12 6 0 1.429138 -0.236856 -0.331900 13 1 0 1.435129 -0.530024 -1.368065 14 6 0 2.299933 0.651747 0.097490 15 1 0 3.022654 1.098208 -0.558352 16 1 0 2.328177 0.969695 1.124080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077202 0.000000 3 C 1.513158 2.185060 0.000000 4 H 2.127044 2.489729 1.087971 0.000000 5 H 2.117544 2.485548 1.087535 1.738268 0.000000 6 C 2.596922 3.542692 1.543206 2.156702 2.152276 7 H 2.820745 3.824255 2.170685 3.055686 2.535883 8 H 3.484762 4.308083 2.137469 2.493336 2.372104 9 C 1.315779 2.063691 2.535257 3.230355 3.205094 10 H 2.097637 3.037913 2.825513 3.584374 3.566027 11 H 2.083211 2.388636 3.502275 4.112424 4.082747 12 C 3.225437 4.187407 2.551785 2.734014 3.460623 13 H 3.451436 4.241418 2.757545 2.503884 3.724603 14 C 4.109171 5.131386 3.708090 4.018181 4.582542 15 H 4.876059 5.839628 4.567153 4.711289 5.510237 16 H 4.402798 5.472410 4.083909 4.622471 4.817739 6 7 8 9 10 6 C 0.000000 7 H 1.084022 0.000000 8 H 1.087743 1.747108 0.000000 9 C 3.012077 2.898881 4.061276 0.000000 10 H 2.709949 2.400231 3.783720 1.070749 0.000000 11 H 4.085684 3.917618 5.131927 1.073636 1.821275 12 C 1.511880 2.145818 2.119982 3.313800 2.799071 13 H 2.198982 3.071032 2.620256 3.740910 3.452391 14 C 2.511240 2.660844 3.082783 3.791061 2.969449 15 H 3.490799 3.728946 4.003014 4.492459 3.699780 16 H 2.772947 2.487184 3.330742 3.910340 2.932447 11 12 13 14 15 11 H 0.000000 12 C 4.299244 0.000000 13 H 4.656322 1.076857 0.000000 14 C 4.652105 1.316159 2.071791 0.000000 15 H 5.238318 2.091164 2.413920 1.073211 0.000000 16 H 4.730314 2.093780 3.042610 1.075070 1.824662 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 -1.785465 0.166027 -0.211241 2 1 0 -2.762982 0.008658 -0.635577 3 6 0 -0.956196 -1.094176 -0.093572 4 1 0 -0.870002 -1.546491 -1.079301 5 1 0 -1.511041 -1.803755 0.515835 6 6 0 0.456359 -0.931097 0.506076 7 1 0 0.399554 -0.435135 1.468312 8 1 0 0.851857 -1.928825 0.683012 9 6 0 -1.443132 1.380865 0.160579 10 1 0 -0.482335 1.610179 0.573843 11 1 0 -2.120701 2.205855 0.046614 12 6 0 1.413040 -0.200202 -0.408438 13 1 0 1.370564 -0.490167 -1.444651 14 6 0 2.283354 0.708663 -0.022701 15 1 0 2.958455 1.174924 -0.714525 16 1 0 2.358874 1.024284 1.002217 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6928051 2.4009664 1.8695569 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 220.9315148860 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) = -231.689159151 A.U. after 9 cycles Convg = 0.4271D-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 -0.000221587 -0.000136844 0.000301534 2 1 0.000066012 -0.000004418 -0.000084323 3 6 0.000076005 -0.000002035 -0.000145975 4 1 0.000042330 -0.000069425 -0.000008798 5 1 -0.000020048 0.000069595 0.000011766 6 6 -0.000033232 0.000056589 -0.000009988 7 1 0.000020253 0.000018037 0.000010021 8 1 -0.000027052 -0.000002301 -0.000029233 9 6 0.000026290 0.000103839 0.000049017 10 1 0.000025347 -0.000073049 -0.000016100 11 1 0.000011300 0.000027861 -0.000074164 12 6 -0.000171153 -0.000041461 -0.000132555 13 1 0.000033247 -0.000018356 0.000017214 14 6 0.000203010 0.000049304 0.000148386 15 1 -0.000010781 0.000012538 -0.000022308 16 1 -0.000019942 0.000010126 -0.000014493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301534 RMS 0.000086629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000198981 RMS 0.000050086 Search for a local minimum. Step number 10 out of a maximum of 79 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 6 7 8 9 10 DE= -4.06D-06 DEPred=-4.67D-06 R= 8.70D-01 SS= 1.41D+00 RLast= 2.16D-02 DXNew= 2.4000D+00 6.4698D-02 Trust test= 8.70D-01 RLast= 2.16D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00243 0.00404 0.01267 0.01696 Eigenvalues --- 0.02137 0.02732 0.02955 0.03779 0.04141 Eigenvalues --- 0.04452 0.05298 0.05359 0.05930 0.09442 Eigenvalues --- 0.10109 0.13336 0.13583 0.15400 0.16001 Eigenvalues --- 0.16022 0.16107 0.16496 0.17990 0.21265 Eigenvalues --- 0.22609 0.25649 0.27943 0.28861 0.32453 Eigenvalues --- 0.36867 0.37203 0.37229 0.37230 0.37232 Eigenvalues --- 0.37237 0.37296 0.37343 0.37551 0.37672 Eigenvalues --- 0.58866 0.69571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.93140468D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75344 0.37553 -0.09194 -0.07347 0.03644 Iteration 1 RMS(Cart)= 0.00113975 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03562 -0.00002 0.00012 -0.00022 -0.00009 2.03553 R2 2.85945 -0.00003 -0.00010 0.00000 -0.00009 2.85937 R3 2.48646 0.00007 0.00034 -0.00021 0.00013 2.48660 R4 2.05597 0.00004 0.00003 0.00005 0.00008 2.05604 R5 2.05514 -0.00003 -0.00013 0.00005 -0.00008 2.05506 R6 2.91624 -0.00001 -0.00025 0.00019 -0.00005 2.91619 R7 2.04850 0.00002 -0.00001 0.00004 0.00002 2.04853 R8 2.05554 -0.00001 0.00002 -0.00007 -0.00005 2.05549 R9 2.85704 0.00004 0.00007 0.00002 0.00009 2.85713 R10 2.02342 0.00000 -0.00003 0.00003 0.00000 2.02342 R11 2.02888 0.00003 -0.00003 0.00005 0.00002 2.02890 R12 5.28948 -0.00002 -0.00045 -0.00136 -0.00182 5.28766 R13 2.03497 -0.00001 0.00009 -0.00009 0.00000 2.03496 R14 2.48718 0.00020 0.00031 0.00005 0.00035 2.48753 R15 2.02808 0.00001 -0.00002 0.00005 0.00003 2.02811 R16 2.03159 -0.00001 0.00004 -0.00005 -0.00001 2.03158 A1 1.98918 0.00001 -0.00006 0.00039 0.00032 1.98950 A2 2.07407 0.00006 0.00019 0.00027 0.00045 2.07453 A3 2.21978 -0.00007 -0.00011 -0.00063 -0.00072 2.21906 A4 1.89569 0.00007 0.00046 0.00000 0.00046 1.89614 A5 1.88322 -0.00007 -0.00019 -0.00016 -0.00036 1.88286 A6 2.03069 0.00002 -0.00012 -0.00020 -0.00029 2.03039 A7 1.85132 0.00001 -0.00004 0.00013 0.00010 1.85142 A8 1.90019 -0.00006 0.00014 -0.00010 0.00003 1.90022 A9 1.89463 0.00002 -0.00026 0.00036 0.00010 1.89473 A10 1.92335 -0.00001 -0.00027 0.00040 0.00013 1.92348 A11 1.87453 -0.00008 0.00016 -0.00052 -0.00036 1.87417 A12 1.97714 0.00016 -0.00032 0.00071 0.00040 1.97753 A13 1.86954 0.00003 -0.00013 0.00008 -0.00005 1.86950 A14 1.92720 -0.00006 0.00049 -0.00058 -0.00008 1.92712 A15 1.88783 -0.00004 0.00007 -0.00013 -0.00007 1.88776 A16 2.14154 -0.00008 0.00000 -0.00052 -0.00051 2.14103 A17 2.11212 0.00003 0.00009 0.00020 0.00028 2.11240 A18 2.02940 0.00005 -0.00010 0.00032 0.00022 2.02962 A19 2.01188 0.00004 -0.00009 0.00013 0.00004 2.01192 A20 2.18337 -0.00005 0.00010 -0.00014 -0.00004 2.18334 A21 2.08753 0.00001 0.00001 -0.00002 -0.00002 2.08751 A22 2.12591 -0.00002 0.00014 -0.00019 -0.00005 2.12586 A23 2.12773 0.00000 0.00006 0.00008 0.00013 2.12786 A24 2.02954 0.00001 -0.00019 0.00011 -0.00008 2.02946 D1 0.98958 -0.00005 -0.00083 -0.00300 -0.00383 0.98575 D2 -1.01004 -0.00006 -0.00091 -0.00308 -0.00399 -1.01403 D3 3.14004 -0.00005 -0.00035 -0.00328 -0.00363 3.13640 D4 -2.17084 0.00004 0.00131 -0.00107 0.00023 -2.17061 D5 2.11272 0.00002 0.00122 -0.00114 0.00007 2.11279 D6 -0.02039 0.00004 0.00178 -0.00135 0.00043 -0.01996 D7 -3.12317 0.00005 0.00068 0.00114 0.00182 -3.12135 D8 0.00038 -0.00002 -0.00014 0.00122 0.00108 0.00145 D9 0.03807 -0.00004 -0.00154 -0.00088 -0.00242 0.03565 D10 -3.12157 -0.00011 -0.00236 -0.00080 -0.00316 -3.12473 D11 0.94296 -0.00003 -0.00083 0.00063 -0.00020 0.94276 D12 2.97379 -0.00005 -0.00104 0.00064 -0.00040 2.97340 D13 -1.22590 -0.00006 -0.00104 0.00056 -0.00049 -1.22639 D14 3.09107 0.00003 -0.00019 0.00041 0.00022 3.09129 D15 -1.16128 0.00002 -0.00040 0.00042 0.00002 -1.16126 D16 0.92221 0.00001 -0.00040 0.00034 -0.00007 0.92215 D17 -1.18415 0.00003 -0.00030 0.00070 0.00040 -1.18375 D18 0.84668 0.00001 -0.00051 0.00072 0.00020 0.84689 D19 2.93018 0.00000 -0.00051 0.00063 0.00011 2.93029 D20 -0.75102 0.00002 0.00099 -0.00022 0.00077 -0.75024 D21 2.42128 0.00006 0.00085 0.00078 0.00164 2.42292 D22 -2.91778 -0.00004 0.00120 -0.00083 0.00037 -2.91741 D23 0.25452 0.00000 0.00106 0.00018 0.00124 0.25576 D24 1.32483 -0.00002 0.00104 -0.00052 0.00052 1.32535 D25 -1.78605 0.00002 0.00090 0.00048 0.00138 -1.78467 D26 3.11005 0.00000 0.00077 -0.00090 -0.00013 3.10992 D27 -0.02990 -0.00004 0.00014 -0.00118 -0.00103 -0.03093 D28 0.00040 0.00004 0.00062 0.00014 0.00077 0.00116 D29 -3.13955 0.00000 -0.00001 -0.00013 -0.00014 -3.13969 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004072 0.001800 NO RMS Displacement 0.001140 0.001200 YES Predicted change in Energy=-1.052867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.766077 0.208915 -0.307371 2 1 0 -2.721629 0.074631 -0.786065 3 6 0 -0.975561 -1.070648 -0.142112 4 1 0 -0.847958 -1.529407 -1.120389 5 1 0 -1.579544 -1.763567 0.439014 6 6 0 0.406478 -0.939263 0.531764 7 1 0 0.310617 -0.437906 1.488102 8 1 0 0.767030 -1.945627 0.732657 9 6 0 -1.413253 1.416309 0.078859 10 1 0 -0.470917 1.622166 0.543752 11 1 0 -2.061339 2.258256 -0.075495 12 6 0 1.428779 -0.236133 -0.332201 13 1 0 1.434484 -0.529062 -1.368435 14 6 0 2.300543 0.651682 0.097427 15 1 0 3.023209 1.098103 -0.558532 16 1 0 2.329139 0.969551 1.124025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077154 0.000000 3 C 1.513112 2.185199 0.000000 4 H 2.127370 2.489047 1.088011 0.000000 5 H 2.117208 2.486795 1.087493 1.738329 0.000000 6 C 2.596623 3.542556 1.543179 2.156730 2.152293 7 H 2.820418 3.824794 2.170764 3.055797 2.535877 8 H 3.484300 4.307982 2.137156 2.493032 2.371874 9 C 1.315849 2.063987 2.534829 3.230325 3.204524 10 H 2.097410 3.037924 2.824238 3.583843 3.564157 11 H 2.083446 2.389375 3.502136 4.112237 4.083125 12 C 3.225801 4.186700 2.552137 2.734470 3.460902 13 H 3.451674 4.239915 2.757807 2.504348 3.724948 14 C 4.110633 5.131838 3.708997 4.019114 4.583142 15 H 4.877602 5.839729 4.568046 4.712263 5.510861 16 H 4.404345 5.473535 4.084918 4.623432 4.818400 6 7 8 9 10 6 C 0.000000 7 H 1.084035 0.000000 8 H 1.087716 1.747064 0.000000 9 C 3.010858 2.897552 4.060013 0.000000 10 H 2.707560 2.397184 3.781184 1.070747 0.000000 11 H 4.084484 3.916670 5.130831 1.073646 1.821406 12 C 1.511929 2.145811 2.119955 3.313108 2.798109 13 H 2.199049 3.071024 2.620447 3.740152 3.451781 14 C 2.511422 2.661012 3.082401 3.791739 2.970191 15 H 3.490972 3.729100 4.002725 4.493297 3.701161 16 H 2.773260 2.487552 3.330408 3.911197 2.933077 11 12 13 14 15 11 H 0.000000 12 C 4.297535 0.000000 13 H 4.654204 1.076856 0.000000 14 C 4.651559 1.316346 2.071947 0.000000 15 H 5.237548 2.091320 2.414054 1.073229 0.000000 16 H 4.730318 2.094019 3.042796 1.075064 1.824626 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 -1.786044 0.166325 -0.210875 2 1 0 -2.762356 0.009982 -0.638229 3 6 0 -0.956907 -1.093929 -0.093411 4 1 0 -0.870859 -1.546724 -1.078977 5 1 0 -1.511802 -1.803042 0.516416 6 6 0 0.455695 -0.930569 0.505981 7 1 0 0.399122 -0.434350 1.468113 8 1 0 0.850882 -1.928344 0.683175 9 6 0 -1.442479 1.380935 0.160805 10 1 0 -0.481842 1.608544 0.575376 11 1 0 -2.118204 2.207168 0.044820 12 6 0 1.412757 -0.200216 -0.408648 13 1 0 1.369973 -0.490059 -1.444881 14 6 0 2.284463 0.707511 -0.022736 15 1 0 2.959815 1.173317 -0.714649 16 1 0 2.360363 1.023155 1.002141 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6953493 2.4001902 1.8694271 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 220.9303186274 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) = -231.689159989 A.U. after 8 cycles Convg = 0.7719D-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 0.000042420 0.000048908 -0.000049995 2 1 -0.000013502 -0.000008305 0.000025558 3 6 -0.000010625 0.000008368 -0.000018506 4 1 0.000012312 -0.000007107 0.000008792 5 1 0.000013230 -0.000014715 0.000027102 6 6 -0.000015576 0.000018562 0.000022947 7 1 0.000010699 0.000002547 0.000002708 8 1 0.000013229 -0.000012158 -0.000012498 9 6 -0.000038862 0.000006315 0.000024539 10 1 0.000005668 -0.000021229 -0.000010047 11 1 -0.000010830 0.000001179 -0.000009939 12 6 0.000000581 0.000049404 -0.000035102 13 1 0.000023498 0.000002142 0.000014065 14 6 -0.000004871 -0.000038689 0.000030366 15 1 -0.000008417 -0.000014342 -0.000015977 16 1 -0.000018951 -0.000020879 -0.000004013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049995 RMS 0.000021609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000067816 RMS 0.000020839 Search for a local minimum. Step number 11 out of a maximum of 79 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 6 7 8 9 10 11 DE= -8.38D-07 DEPred=-1.05D-06 R= 7.96D-01 SS= 1.41D+00 RLast= 8.91D-03 DXNew= 2.4000D+00 2.6738D-02 Trust test= 7.96D-01 RLast= 8.91D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00237 0.00401 0.01536 0.01826 Eigenvalues --- 0.02086 0.02733 0.03021 0.03790 0.04235 Eigenvalues --- 0.04359 0.05285 0.05359 0.05894 0.09488 Eigenvalues --- 0.10115 0.13364 0.14137 0.15402 0.16000 Eigenvalues --- 0.16022 0.16093 0.16445 0.18014 0.21574 Eigenvalues --- 0.22475 0.24283 0.27910 0.28915 0.32148 Eigenvalues --- 0.36867 0.37217 0.37229 0.37230 0.37233 Eigenvalues --- 0.37257 0.37314 0.37348 0.37442 0.37765 Eigenvalues --- 0.58844 0.72028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.90457192D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96138 0.05326 -0.04970 0.02325 0.01181 Iteration 1 RMS(Cart)= 0.00195949 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03553 0.00000 -0.00002 0.00001 -0.00001 2.03552 R2 2.85937 0.00002 0.00002 0.00005 0.00007 2.85944 R3 2.48660 -0.00003 -0.00002 0.00009 0.00008 2.48667 R4 2.05604 0.00000 -0.00002 0.00003 0.00001 2.05605 R5 2.05506 0.00002 0.00001 0.00000 0.00001 2.05507 R6 2.91619 -0.00001 0.00001 -0.00012 -0.00011 2.91608 R7 2.04853 0.00000 -0.00001 0.00002 0.00001 2.04854 R8 2.05549 0.00001 -0.00002 0.00004 0.00002 2.05551 R9 2.85713 -0.00002 -0.00001 -0.00003 -0.00004 2.85709 R10 2.02342 0.00000 -0.00002 0.00001 -0.00001 2.02341 R11 2.02890 0.00001 0.00001 0.00000 0.00002 2.02891 R12 5.28766 0.00002 -0.00250 -0.00048 -0.00298 5.28468 R13 2.03496 -0.00001 -0.00003 0.00001 -0.00002 2.03494 R14 2.48753 -0.00007 -0.00003 0.00002 0.00000 2.48753 R15 2.02811 0.00000 0.00000 0.00000 0.00000 2.02811 R16 2.03158 -0.00001 -0.00001 -0.00001 -0.00002 2.03155 A1 1.98950 0.00000 0.00003 -0.00010 -0.00007 1.98943 A2 2.07453 0.00000 -0.00007 0.00012 0.00005 2.07457 A3 2.21906 0.00000 0.00004 -0.00003 0.00001 2.21908 A4 1.89614 0.00000 -0.00003 0.00026 0.00023 1.89637 A5 1.88286 0.00001 0.00003 -0.00001 0.00002 1.88288 A6 2.03039 0.00003 -0.00004 0.00014 0.00011 2.03050 A7 1.85142 0.00001 0.00004 -0.00002 0.00002 1.85144 A8 1.90022 -0.00001 0.00001 -0.00005 -0.00004 1.90019 A9 1.89473 -0.00004 0.00000 -0.00034 -0.00035 1.89438 A10 1.92348 0.00000 0.00001 0.00011 0.00011 1.92360 A11 1.87417 -0.00002 -0.00001 -0.00014 -0.00016 1.87401 A12 1.97753 0.00005 0.00003 0.00018 0.00021 1.97774 A13 1.86950 0.00001 0.00006 -0.00005 0.00001 1.86950 A14 1.92712 -0.00003 -0.00011 0.00012 0.00001 1.92713 A15 1.88776 -0.00002 0.00003 -0.00024 -0.00021 1.88755 A16 2.14103 -0.00004 0.00005 -0.00016 -0.00011 2.14092 A17 2.11240 0.00001 -0.00008 0.00009 0.00001 2.11241 A18 2.02962 0.00003 0.00002 0.00007 0.00009 2.02971 A19 2.01192 0.00005 0.00010 0.00014 0.00025 2.01216 A20 2.18334 -0.00006 -0.00010 -0.00018 -0.00028 2.18305 A21 2.08751 0.00001 -0.00001 0.00003 0.00002 2.08753 A22 2.12586 -0.00001 -0.00005 -0.00002 -0.00007 2.12579 A23 2.12786 -0.00002 -0.00004 -0.00003 -0.00007 2.12779 A24 2.02946 0.00003 0.00010 0.00005 0.00014 2.02960 D1 0.98575 0.00002 0.00104 0.00082 0.00185 0.98760 D2 -1.01403 0.00000 0.00099 0.00071 0.00170 -1.01233 D3 3.13640 0.00003 0.00100 0.00107 0.00207 3.13847 D4 -2.17061 0.00000 0.00077 0.00032 0.00109 -2.16953 D5 2.11279 -0.00001 0.00072 0.00021 0.00093 2.11373 D6 -0.01996 0.00001 0.00073 0.00057 0.00130 -0.01866 D7 -3.12135 0.00001 0.00008 -0.00065 -0.00058 -3.12193 D8 0.00145 -0.00001 0.00003 -0.00063 -0.00061 0.00085 D9 0.03565 0.00002 0.00035 -0.00013 0.00022 0.03587 D10 -3.12473 0.00000 0.00030 -0.00011 0.00019 -3.12454 D11 0.94276 0.00001 0.00035 0.00031 0.00066 0.94341 D12 2.97340 0.00001 0.00042 0.00022 0.00064 2.97403 D13 -1.22639 0.00000 0.00047 -0.00007 0.00040 -1.22599 D14 3.09129 0.00001 0.00029 0.00072 0.00101 3.09230 D15 -1.16126 0.00002 0.00036 0.00063 0.00099 -1.16027 D16 0.92215 0.00001 0.00041 0.00034 0.00075 0.92290 D17 -1.18375 0.00000 0.00034 0.00049 0.00083 -1.18292 D18 0.84689 0.00000 0.00041 0.00040 0.00081 0.84770 D19 2.93029 0.00000 0.00046 0.00011 0.00057 2.93086 D20 -0.75024 0.00001 0.00048 0.00200 0.00248 -0.74777 D21 2.42292 0.00003 0.00066 0.00254 0.00320 2.42612 D22 -2.91741 -0.00001 0.00053 0.00163 0.00216 -2.91525 D23 0.25576 0.00001 0.00071 0.00218 0.00289 0.25864 D24 1.32535 0.00000 0.00050 0.00177 0.00227 1.32762 D25 -1.78467 0.00002 0.00068 0.00231 0.00299 -1.78168 D26 3.10992 -0.00001 -0.00027 0.00001 -0.00026 3.10966 D27 -0.03093 -0.00001 -0.00002 -0.00052 -0.00055 -0.03148 D28 0.00116 0.00001 -0.00009 0.00058 0.00049 0.00165 D29 -3.13969 0.00001 0.00016 0.00004 0.00020 -3.13949 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006549 0.001800 NO RMS Displacement 0.001959 0.001200 NO Predicted change in Energy=-1.614774D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.766786 0.208560 -0.307330 2 1 0 -2.723221 0.073366 -0.783996 3 6 0 -0.975629 -1.070637 -0.141967 4 1 0 -0.848070 -1.529832 -1.120050 5 1 0 -1.579011 -1.763600 0.439740 6 6 0 0.406455 -0.938650 0.531566 7 1 0 0.310649 -0.437775 1.488170 8 1 0 0.767567 -1.944942 0.731877 9 6 0 -1.413853 1.416451 0.077383 10 1 0 -0.470878 1.622954 0.540682 11 1 0 -2.062489 2.258031 -0.076716 12 6 0 1.428369 -0.234840 -0.332268 13 1 0 1.432732 -0.525596 -1.369108 14 6 0 2.301883 0.650695 0.098502 15 1 0 3.024384 1.097654 -0.557273 16 1 0 2.331899 0.966162 1.125789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077151 0.000000 3 C 1.513149 2.185182 0.000000 4 H 2.127571 2.489853 1.088016 0.000000 5 H 2.117260 2.486199 1.087498 1.738352 0.000000 6 C 2.596693 3.542562 1.543121 2.156656 2.151988 7 H 2.820871 3.824705 2.170800 3.055820 2.535317 8 H 3.484317 4.307787 2.136993 2.492435 2.371636 9 C 1.315890 2.064049 2.534908 3.230254 3.204887 10 H 2.097382 3.037934 2.824219 3.583346 3.564674 11 H 2.083496 2.389472 3.502221 4.112331 4.083380 12 C 3.225871 4.187451 2.552249 2.734918 3.460843 13 H 3.450112 4.239464 2.757380 2.504511 3.724940 14 C 4.112695 5.134568 3.709838 4.020171 4.583297 15 H 4.879372 5.842562 4.568814 4.713417 5.511085 16 H 4.407609 5.477098 4.086012 4.624498 4.818453 6 7 8 9 10 6 C 0.000000 7 H 1.084042 0.000000 8 H 1.087727 1.747084 0.000000 9 C 3.011029 2.898686 4.060284 0.000000 10 H 2.707695 2.398984 3.781558 1.070742 0.000000 11 H 4.084661 3.917656 5.131083 1.073654 1.821463 12 C 1.511907 2.145804 2.119790 3.312521 2.796530 13 H 2.199185 3.070964 2.621283 3.737235 3.447796 14 C 2.511217 2.661007 3.081010 3.793879 2.971366 15 H 3.490796 3.729040 4.001565 4.494704 3.701122 16 H 2.772858 2.487531 3.328187 3.915683 2.937565 11 12 13 14 15 11 H 0.000000 12 C 4.297185 0.000000 13 H 4.651389 1.076845 0.000000 14 C 4.654242 1.316345 2.071947 0.000000 15 H 5.239626 2.091276 2.413996 1.073229 0.000000 16 H 4.735566 2.093968 3.042754 1.075052 1.824698 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 -1.786744 0.166093 -0.210083 2 1 0 -2.763954 0.009089 -0.635129 3 6 0 -0.957009 -1.093890 -0.093459 4 1 0 -0.871334 -1.546628 -1.079089 5 1 0 -1.511117 -1.803311 0.516736 6 6 0 0.455810 -0.930318 0.505214 7 1 0 0.399661 -0.435067 1.467878 8 1 0 0.851518 -1.928119 0.681161 9 6 0 -1.442968 1.380997 0.160584 10 1 0 -0.481646 1.609003 0.573336 11 1 0 -2.119205 2.206949 0.045522 12 6 0 1.412222 -0.198889 -0.409199 13 1 0 1.367659 -0.486061 -1.446089 14 6 0 2.285974 0.706349 -0.022073 15 1 0 2.960962 1.172998 -0.713774 16 1 0 2.363741 1.019097 1.003538 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6989947 2.3986857 1.8687270 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 220.9219043897 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) = -231.689160171 A.U. after 9 cycles Convg = 0.1832D-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 0.000028450 0.000048026 0.000023032 2 1 0.000001114 0.000005269 -0.000012379 3 6 -0.000017160 0.000010758 0.000016573 4 1 -0.000000757 0.000008836 0.000004042 5 1 -0.000012037 -0.000006999 0.000004448 6 6 -0.000000651 -0.000009085 -0.000001213 7 1 0.000001606 0.000007208 -0.000007580 8 1 0.000007674 -0.000011941 0.000000896 9 6 -0.000038317 -0.000046921 -0.000005887 10 1 0.000017112 -0.000012873 -0.000012870 11 1 -0.000008315 -0.000005755 -0.000003496 12 6 0.000049381 0.000032142 -0.000006120 13 1 0.000002109 0.000007496 0.000009091 14 6 -0.000026108 -0.000000998 -0.000006831 15 1 0.000004396 -0.000014133 -0.000001925 16 1 -0.000008497 -0.000011030 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049381 RMS 0.000017358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000075499 RMS 0.000014679 Search for a local minimum. Step number 12 out of a maximum of 79 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 6 7 8 9 10 11 12 DE= -1.81D-07 DEPred=-1.61D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.60D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00175 0.00236 0.00415 0.01630 0.01904 Eigenvalues --- 0.02119 0.02734 0.03006 0.03768 0.04028 Eigenvalues --- 0.04740 0.05254 0.05357 0.06133 0.09474 Eigenvalues --- 0.10175 0.13375 0.14127 0.15463 0.15744 Eigenvalues --- 0.16008 0.16044 0.16447 0.17364 0.20745 Eigenvalues --- 0.21573 0.23225 0.27906 0.28976 0.32057 Eigenvalues --- 0.36895 0.37194 0.37217 0.37230 0.37237 Eigenvalues --- 0.37245 0.37307 0.37386 0.37485 0.37792 Eigenvalues --- 0.59185 0.71561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.59851290D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01725 0.01118 -0.02309 -0.01904 0.01370 Iteration 1 RMS(Cart)= 0.00054707 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03552 0.00000 -0.00001 0.00002 0.00001 2.03553 R2 2.85944 -0.00001 0.00000 -0.00002 -0.00002 2.85942 R3 2.48667 -0.00008 0.00001 -0.00011 -0.00010 2.48657 R4 2.05605 -0.00001 0.00000 0.00000 -0.00001 2.05604 R5 2.05507 0.00001 0.00000 0.00003 0.00003 2.05510 R6 2.91608 0.00002 0.00000 0.00003 0.00003 2.91610 R7 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R8 2.05551 0.00001 -0.00001 0.00005 0.00004 2.05555 R9 2.85709 0.00002 -0.00001 0.00009 0.00008 2.85718 R10 2.02341 0.00001 0.00000 0.00002 0.00001 2.02342 R11 2.02891 0.00000 0.00000 0.00000 0.00000 2.02892 R12 5.28468 0.00000 -0.00031 -0.00121 -0.00152 5.28316 R13 2.03494 -0.00001 -0.00001 -0.00002 -0.00003 2.03492 R14 2.48753 -0.00004 0.00002 -0.00007 -0.00005 2.48748 R15 2.02811 0.00000 0.00000 0.00000 0.00000 2.02811 R16 2.03155 0.00000 0.00000 -0.00001 -0.00001 2.03154 A1 1.98943 0.00000 -0.00002 0.00003 0.00002 1.98945 A2 2.07457 0.00000 0.00000 0.00001 0.00001 2.07458 A3 2.21908 0.00000 0.00002 -0.00005 -0.00002 2.21906 A4 1.89637 -0.00001 0.00001 -0.00004 -0.00003 1.89633 A5 1.88288 -0.00001 -0.00001 0.00000 -0.00001 1.88288 A6 2.03050 0.00002 -0.00002 0.00011 0.00009 2.03059 A7 1.85144 0.00000 0.00001 0.00000 0.00002 1.85146 A8 1.90019 0.00000 0.00001 -0.00007 -0.00006 1.90013 A9 1.89438 0.00000 -0.00001 -0.00001 -0.00002 1.89436 A10 1.92360 -0.00001 0.00003 -0.00012 -0.00009 1.92351 A11 1.87401 -0.00001 -0.00003 0.00003 0.00000 1.87401 A12 1.97774 0.00004 0.00001 0.00023 0.00024 1.97798 A13 1.86950 0.00001 0.00002 0.00000 0.00002 1.86952 A14 1.92713 -0.00002 -0.00004 -0.00009 -0.00013 1.92700 A15 1.88755 -0.00001 0.00001 -0.00005 -0.00005 1.88750 A16 2.14092 -0.00002 0.00002 -0.00016 -0.00014 2.14078 A17 2.11241 0.00000 -0.00002 0.00002 0.00000 2.11241 A18 2.02971 0.00002 0.00000 0.00013 0.00013 2.02985 A19 2.01216 0.00002 0.00002 0.00010 0.00012 2.01228 A20 2.18305 -0.00002 -0.00003 -0.00011 -0.00014 2.18291 A21 2.08753 0.00001 0.00001 0.00001 0.00001 2.08754 A22 2.12579 0.00000 -0.00001 0.00000 -0.00001 2.12577 A23 2.12779 -0.00001 -0.00001 -0.00007 -0.00008 2.12772 A24 2.02960 0.00001 0.00002 0.00007 0.00009 2.02969 D1 0.98760 0.00000 0.00003 0.00018 0.00021 0.98781 D2 -1.01233 0.00000 0.00001 0.00020 0.00021 -1.01211 D3 3.13847 0.00000 0.00004 0.00014 0.00018 3.13864 D4 -2.16953 0.00000 0.00011 0.00029 0.00039 -2.16913 D5 2.11373 0.00001 0.00009 0.00030 0.00040 2.11412 D6 -0.01866 0.00000 0.00012 0.00024 0.00036 -0.01830 D7 -3.12193 0.00002 0.00012 0.00027 0.00039 -3.12155 D8 0.00085 0.00000 0.00007 0.00001 0.00008 0.00093 D9 0.03587 0.00001 0.00004 0.00016 0.00020 0.03606 D10 -3.12454 0.00000 -0.00001 -0.00010 -0.00010 -3.12464 D11 0.94341 0.00000 0.00005 0.00028 0.00033 0.94374 D12 2.97403 0.00000 0.00006 0.00024 0.00030 2.97433 D13 -1.22599 0.00001 0.00006 0.00033 0.00039 -1.22560 D14 3.09230 0.00000 0.00005 0.00025 0.00030 3.09260 D15 -1.16027 0.00000 0.00007 0.00021 0.00028 -1.15999 D16 0.92290 0.00000 0.00007 0.00030 0.00036 0.92326 D17 -1.18292 0.00000 0.00007 0.00021 0.00028 -1.18264 D18 0.84770 0.00000 0.00009 0.00017 0.00026 0.84795 D19 2.93086 0.00000 0.00008 0.00026 0.00034 2.93121 D20 -0.74777 0.00000 0.00004 0.00016 0.00020 -0.74757 D21 2.42612 0.00000 0.00028 0.00007 0.00035 2.42647 D22 -2.91525 0.00000 0.00001 0.00023 0.00024 -2.91501 D23 0.25864 0.00000 0.00026 0.00013 0.00039 0.25903 D24 1.32762 0.00000 0.00001 0.00030 0.00031 1.32793 D25 -1.78168 0.00001 0.00025 0.00021 0.00047 -1.78121 D26 3.10966 -0.00001 -0.00024 -0.00023 -0.00046 3.10919 D27 -0.03148 0.00000 -0.00006 0.00004 -0.00002 -0.03150 D28 0.00165 -0.00001 0.00002 -0.00032 -0.00031 0.00135 D29 -3.13949 0.00000 0.00019 -0.00006 0.00014 -3.13935 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002215 0.001800 NO RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-3.522981D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.767039 0.208469 -0.307135 2 1 0 -2.723667 0.073136 -0.783386 3 6 0 -0.975769 -1.070647 -0.141781 4 1 0 -0.848417 -1.529932 -1.119843 5 1 0 -1.578993 -1.763577 0.440157 6 6 0 0.406509 -0.938615 0.531377 7 1 0 0.310825 -0.437918 1.488085 8 1 0 0.767797 -1.944920 0.731427 9 6 0 -1.413904 1.416437 0.076971 10 1 0 -0.470557 1.622981 0.539509 11 1 0 -2.062585 2.257986 -0.077127 12 6 0 1.428337 -0.234470 -0.332362 13 1 0 1.432593 -0.524687 -1.369339 14 6 0 2.302006 0.650672 0.098827 15 1 0 3.024728 1.097636 -0.556697 16 1 0 2.332137 0.965450 1.126316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077157 0.000000 3 C 1.513138 2.185187 0.000000 4 H 2.127533 2.489898 1.088011 0.000000 5 H 2.117256 2.486132 1.087513 1.738371 0.000000 6 C 2.596770 3.542633 1.543135 2.156623 2.152000 7 H 2.821019 3.824774 2.170745 3.055753 2.535141 8 H 3.484407 4.307846 2.137024 2.492301 2.371740 9 C 1.315838 2.064013 2.534838 3.230051 3.204942 10 H 2.097265 3.037858 2.824009 3.582889 3.564727 11 H 2.083452 2.389434 3.502162 4.112150 4.083431 12 C 3.226029 4.187742 2.552497 2.735317 3.461068 13 H 3.450137 4.239721 2.757749 2.505150 3.725423 14 C 4.113086 5.135099 3.710073 4.020617 4.583368 15 H 4.879953 5.843376 4.569200 4.714075 5.511308 16 H 4.408067 5.477622 4.086075 4.624726 4.818231 6 7 8 9 10 6 C 0.000000 7 H 1.084040 0.000000 8 H 1.087749 1.747114 0.000000 9 C 3.011090 2.899063 4.060401 0.000000 10 H 2.707598 2.399512 3.781570 1.070750 0.000000 11 H 4.084722 3.918017 5.131202 1.073656 1.821545 12 C 1.511952 2.145752 2.119812 3.312308 2.795726 13 H 2.199297 3.070955 2.621495 3.736619 3.446471 14 C 2.511144 2.660802 3.080759 3.794056 2.970975 15 H 3.490744 3.728851 4.001268 4.494956 3.700632 16 H 2.772627 2.487171 3.327664 3.916292 2.937989 11 12 13 14 15 11 H 0.000000 12 C 4.296977 0.000000 13 H 4.650737 1.076831 0.000000 14 C 4.654468 1.316319 2.071922 0.000000 15 H 5.239958 2.091243 2.413962 1.073227 0.000000 16 H 4.736297 2.093897 3.042693 1.075047 1.824744 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 -1.786949 0.166159 -0.209741 2 1 0 -2.764366 0.009169 -0.634331 3 6 0 -0.957206 -1.093833 -0.093401 4 1 0 -0.871833 -1.546501 -1.079084 5 1 0 -1.511169 -1.803276 0.516926 6 6 0 0.455836 -0.930437 0.504830 7 1 0 0.399919 -0.435524 1.467678 8 1 0 0.851630 -1.928311 0.680309 9 6 0 -1.442878 1.381052 0.160501 10 1 0 -0.481181 1.608955 0.572454 11 1 0 -2.119095 2.207050 0.045627 12 6 0 1.412168 -0.198598 -0.409412 13 1 0 1.367390 -0.485050 -1.446479 14 6 0 2.286208 0.706104 -0.021773 15 1 0 2.961429 1.172824 -0.713196 16 1 0 2.364206 1.017981 1.004080 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6997737 2.3984408 1.8685645 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 220.9207269137 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) = -231.689160200 A.U. after 8 cycles Convg = 0.2963D-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 0.000009483 -0.000004973 -0.000003721 2 1 -0.000000471 -0.000001360 -0.000000012 3 6 -0.000002842 -0.000004281 -0.000000192 4 1 -0.000005374 0.000002496 -0.000001410 5 1 -0.000001171 -0.000002273 -0.000001180 6 6 -0.000002787 0.000001525 0.000005572 7 1 0.000003705 0.000003651 0.000000080 8 1 -0.000001190 0.000002661 -0.000001804 9 6 -0.000001256 0.000007606 -0.000001929 10 1 0.000000614 0.000000885 0.000001063 11 1 -0.000001515 -0.000002833 0.000002978 12 6 0.000002231 -0.000003284 -0.000005633 13 1 -0.000004033 -0.000000089 0.000002144 14 6 0.000013440 -0.000006870 0.000004522 15 1 -0.000004702 0.000004279 -0.000000347 16 1 -0.000004132 0.000002858 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013440 RMS 0.000003950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000006099 RMS 0.000002632 Search for a local minimum. Step number 13 out of a maximum of 79 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 6 7 8 9 10 11 12 13 DE= -2.92D-08 DEPred=-3.52D-08 R= 8.28D-01 Trust test= 8.28D-01 RLast= 2.28D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00236 0.00440 0.01624 0.01919 Eigenvalues --- 0.02078 0.02739 0.03077 0.03815 0.04305 Eigenvalues --- 0.04869 0.05312 0.05356 0.06156 0.09405 Eigenvalues --- 0.10343 0.13259 0.13975 0.15372 0.15651 Eigenvalues --- 0.16007 0.16044 0.16289 0.17254 0.20408 Eigenvalues --- 0.21969 0.23046 0.27948 0.29016 0.31651 Eigenvalues --- 0.36879 0.37148 0.37229 0.37232 0.37237 Eigenvalues --- 0.37285 0.37312 0.37375 0.37502 0.37614 Eigenvalues --- 0.58897 0.71135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.41897940D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87386 0.13967 -0.02123 0.00631 0.00139 Iteration 1 RMS(Cart)= 0.00008968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R2 2.85942 -0.00001 0.00000 -0.00002 -0.00002 2.85940 R3 2.48657 0.00000 0.00001 0.00000 0.00001 2.48658 R4 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 R5 2.05510 0.00000 0.00000 0.00001 0.00000 2.05510 R6 2.91610 0.00000 -0.00001 0.00001 0.00001 2.91611 R7 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R8 2.05555 0.00000 0.00000 0.00000 -0.00001 2.05554 R9 2.85718 0.00000 -0.00001 0.00001 0.00000 2.85717 R10 2.02342 0.00000 0.00000 0.00001 0.00001 2.02343 R11 2.02892 0.00000 0.00000 0.00000 0.00000 2.02891 R12 5.28316 0.00000 0.00015 0.00018 0.00033 5.28348 R13 2.03492 0.00000 0.00000 -0.00001 -0.00001 2.03491 R14 2.48748 0.00000 0.00000 0.00000 0.00000 2.48749 R15 2.02811 0.00000 0.00000 0.00000 0.00000 2.02810 R16 2.03154 0.00000 0.00000 0.00000 0.00000 2.03155 A1 1.98945 0.00000 -0.00001 -0.00001 -0.00002 1.98943 A2 2.07458 0.00000 -0.00001 0.00000 -0.00001 2.07458 A3 2.21906 0.00001 0.00001 0.00002 0.00003 2.21908 A4 1.89633 0.00000 0.00001 -0.00004 -0.00003 1.89630 A5 1.88288 0.00000 0.00000 0.00001 0.00001 1.88289 A6 2.03059 0.00000 -0.00001 -0.00001 -0.00002 2.03057 A7 1.85146 0.00000 0.00000 -0.00001 -0.00001 1.85145 A8 1.90013 0.00001 0.00001 0.00003 0.00004 1.90017 A9 1.89436 0.00000 0.00000 0.00002 0.00002 1.89438 A10 1.92351 0.00000 0.00001 0.00002 0.00003 1.92354 A11 1.87401 0.00000 0.00000 -0.00001 -0.00001 1.87401 A12 1.97798 0.00000 -0.00003 0.00002 -0.00001 1.97797 A13 1.86952 0.00000 0.00000 0.00001 0.00001 1.86954 A14 1.92700 0.00000 0.00002 -0.00004 -0.00003 1.92697 A15 1.88750 0.00000 0.00000 0.00000 0.00000 1.88751 A16 2.14078 0.00000 0.00002 -0.00001 0.00001 2.14079 A17 2.11241 0.00000 0.00000 -0.00001 -0.00001 2.11240 A18 2.02985 0.00000 -0.00002 0.00002 0.00000 2.02985 A19 2.01228 0.00000 -0.00001 0.00000 -0.00001 2.01228 A20 2.18291 0.00000 0.00001 -0.00003 -0.00002 2.18289 A21 2.08754 0.00001 0.00000 0.00003 0.00003 2.08757 A22 2.12577 0.00000 0.00000 0.00001 0.00001 2.12578 A23 2.12772 0.00000 0.00001 -0.00002 -0.00002 2.12770 A24 2.02969 0.00000 -0.00001 0.00002 0.00001 2.02970 D1 0.98781 0.00000 0.00003 -0.00006 -0.00003 0.98778 D2 -1.01211 0.00000 0.00003 -0.00004 -0.00001 -1.01213 D3 3.13864 0.00000 0.00004 -0.00007 -0.00003 3.13862 D4 -2.16913 0.00000 -0.00003 -0.00006 -0.00009 -2.16922 D5 2.11412 0.00000 -0.00003 -0.00004 -0.00007 2.11406 D6 -0.01830 0.00000 -0.00002 -0.00006 -0.00008 -0.01838 D7 -3.12155 0.00000 -0.00006 0.00006 0.00000 -3.12155 D8 0.00093 0.00000 -0.00003 0.00010 0.00007 0.00100 D9 0.03606 0.00000 0.00000 0.00006 0.00006 0.03612 D10 -3.12464 0.00000 0.00003 0.00010 0.00013 -3.12452 D11 0.94374 0.00000 -0.00003 -0.00008 -0.00011 0.94363 D12 2.97433 0.00000 -0.00002 -0.00006 -0.00008 2.97425 D13 -1.22560 0.00000 -0.00004 -0.00005 -0.00009 -1.22569 D14 3.09260 0.00000 -0.00002 -0.00012 -0.00015 3.09245 D15 -1.15999 0.00000 -0.00002 -0.00010 -0.00012 -1.16011 D16 0.92326 0.00000 -0.00003 -0.00009 -0.00012 0.92314 D17 -1.18264 0.00000 -0.00002 -0.00010 -0.00012 -1.18277 D18 0.84795 0.00000 -0.00002 -0.00008 -0.00010 0.84786 D19 2.93121 0.00000 -0.00003 -0.00007 -0.00010 2.93110 D20 -0.74757 0.00000 0.00000 0.00011 0.00011 -0.74746 D21 2.42647 0.00000 -0.00001 0.00011 0.00010 2.42657 D22 -2.91501 0.00000 0.00000 0.00010 0.00010 -2.91491 D23 0.25903 0.00000 -0.00002 0.00011 0.00009 0.25912 D24 1.32793 0.00000 -0.00001 0.00011 0.00010 1.32803 D25 -1.78121 0.00000 -0.00003 0.00012 0.00009 -1.78112 D26 3.10919 0.00001 0.00006 0.00007 0.00013 3.10932 D27 -0.03150 0.00000 0.00000 -0.00010 -0.00010 -0.03160 D28 0.00135 0.00000 0.00004 0.00008 0.00012 0.00147 D29 -3.13935 0.00000 -0.00002 -0.00009 -0.00011 -3.13946 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000275 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-3.132095D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0772 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5131 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3158 -DE/DX = 0.0 ! ! R4 R(3,4) 1.088 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0875 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5431 -DE/DX = 0.0 ! ! R7 R(6,7) 1.084 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R9 R(6,12) 1.512 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0708 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0737 -DE/DX = 0.0 ! ! R12 R(10,12) 2.7957 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0732 -DE/DX = 0.0 ! ! R16 R(14,16) 1.075 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.987 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.8649 -DE/DX = 0.0 ! ! A3 A(3,1,9) 127.1425 -DE/DX = 0.0 ! ! A4 A(1,3,4) 108.652 -DE/DX = 0.0 ! ! A5 A(1,3,5) 107.8809 -DE/DX = 0.0 ! ! A6 A(1,3,6) 116.3444 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.0806 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.8695 -DE/DX = 0.0 ! ! A9 A(5,3,6) 108.539 -DE/DX = 0.0 ! ! A10 A(3,6,7) 110.2087 -DE/DX = 0.0 ! ! A11 A(3,6,8) 107.3731 -DE/DX = 0.0 ! ! A12 A(3,6,12) 113.33 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.1158 -DE/DX = 0.0 ! ! A14 A(7,6,12) 110.4089 -DE/DX = 0.0 ! ! A15 A(8,6,12) 108.146 -DE/DX = 0.0 ! ! A16 A(1,9,10) 122.6579 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.0321 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3016 -DE/DX = 0.0 ! ! A19 A(6,12,13) 115.2954 -DE/DX = 0.0 ! ! A20 A(6,12,14) 125.0715 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6074 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7979 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9092 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2929 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 56.5976 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -57.9899 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 179.8311 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) -124.2821 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) 121.1304 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) -1.0486 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -178.8514 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 0.0533 -DE/DX = 0.0 ! ! D9 D(3,1,9,10) 2.0663 -DE/DX = 0.0 ! ! D10 D(3,1,9,11) -179.0289 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) 54.0723 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 170.4168 -DE/DX = 0.0 ! ! D13 D(1,3,6,12) -70.2216 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 177.1928 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) -66.4627 -DE/DX = 0.0 ! ! D16 D(4,3,6,12) 52.8989 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) -67.7604 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) 48.5841 -DE/DX = 0.0 ! ! D19 D(5,3,6,12) 167.9457 -DE/DX = 0.0 ! ! D20 D(3,6,12,13) -42.8326 -DE/DX = 0.0 ! ! D21 D(3,6,12,14) 139.0266 -DE/DX = 0.0 ! ! D22 D(7,6,12,13) -167.0177 -DE/DX = 0.0 ! ! D23 D(7,6,12,14) 14.8416 -DE/DX = 0.0 ! ! D24 D(8,6,12,13) 76.0849 -DE/DX = 0.0 ! ! D25 D(8,6,12,14) -102.0558 -DE/DX = 0.0 ! ! D26 D(6,12,14,15) 178.1436 -DE/DX = 0.0 ! ! D27 D(6,12,14,16) -1.805 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.0771 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.8715 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.767039 0.208469 -0.307135 2 1 0 -2.723667 0.073136 -0.783386 3 6 0 -0.975769 -1.070647 -0.141781 4 1 0 -0.848417 -1.529932 -1.119843 5 1 0 -1.578993 -1.763577 0.440157 6 6 0 0.406509 -0.938615 0.531377 7 1 0 0.310825 -0.437918 1.488085 8 1 0 0.767797 -1.944920 0.731427 9 6 0 -1.413904 1.416437 0.076971 10 1 0 -0.470557 1.622981 0.539509 11 1 0 -2.062585 2.257986 -0.077127 12 6 0 1.428337 -0.234470 -0.332362 13 1 0 1.432593 -0.524687 -1.369339 14 6 0 2.302006 0.650672 0.098827 15 1 0 3.024728 1.097636 -0.556697 16 1 0 2.332137 0.965450 1.126316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077157 0.000000 3 C 1.513138 2.185187 0.000000 4 H 2.127533 2.489898 1.088011 0.000000 5 H 2.117256 2.486132 1.087513 1.738371 0.000000 6 C 2.596770 3.542633 1.543135 2.156623 2.152000 7 H 2.821019 3.824774 2.170745 3.055753 2.535141 8 H 3.484407 4.307846 2.137024 2.492301 2.371740 9 C 1.315838 2.064013 2.534838 3.230051 3.204942 10 H 2.097265 3.037858 2.824009 3.582889 3.564727 11 H 2.083452 2.389434 3.502162 4.112150 4.083431 12 C 3.226029 4.187742 2.552497 2.735317 3.461068 13 H 3.450137 4.239721 2.757749 2.505150 3.725423 14 C 4.113086 5.135099 3.710073 4.020617 4.583368 15 H 4.879953 5.843376 4.569200 4.714075 5.511308 16 H 4.408067 5.477622 4.086075 4.624726 4.818231 6 7 8 9 10 6 C 0.000000 7 H 1.084040 0.000000 8 H 1.087749 1.747114 0.000000 9 C 3.011090 2.899063 4.060401 0.000000 10 H 2.707598 2.399512 3.781570 1.070750 0.000000 11 H 4.084722 3.918017 5.131202 1.073656 1.821545 12 C 1.511952 2.145752 2.119812 3.312308 2.795726 13 H 2.199297 3.070955 2.621495 3.736619 3.446471 14 C 2.511144 2.660802 3.080759 3.794056 2.970975 15 H 3.490744 3.728851 4.001268 4.494956 3.700632 16 H 2.772627 2.487171 3.327664 3.916292 2.937989 11 12 13 14 15 11 H 0.000000 12 C 4.296977 0.000000 13 H 4.650737 1.076831 0.000000 14 C 4.654468 1.316319 2.071922 0.000000 15 H 5.239958 2.091243 2.413962 1.073227 0.000000 16 H 4.736297 2.093897 3.042693 1.075047 1.824744 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 -1.786949 0.166159 -0.209741 2 1 0 -2.764366 0.009169 -0.634331 3 6 0 -0.957206 -1.093833 -0.093401 4 1 0 -0.871833 -1.546501 -1.079084 5 1 0 -1.511169 -1.803276 0.516926 6 6 0 0.455836 -0.930437 0.504830 7 1 0 0.399919 -0.435524 1.467678 8 1 0 0.851630 -1.928311 0.680309 9 6 0 -1.442878 1.381052 0.160501 10 1 0 -0.481181 1.608955 0.572454 11 1 0 -2.119095 2.207050 0.045627 12 6 0 1.412168 -0.198598 -0.409412 13 1 0 1.367390 -0.485050 -1.446479 14 6 0 2.286208 0.706104 -0.021773 15 1 0 2.961429 1.172824 -0.713196 16 1 0 2.364206 1.017981 1.004080 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6997737 2.3984408 1.8685645 ********************************************************************** 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 -- -11.17271 -11.17042 -11.16953 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97694 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65623 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54386 -0.48577 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35144 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27426 0.29065 0.30542 Alpha virt. eigenvalues -- 0.32661 0.34766 0.35552 0.36304 0.37387 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42512 0.50952 0.52383 Alpha virt. eigenvalues -- 0.59568 0.61771 0.87419 0.88870 0.92700 Alpha virt. eigenvalues -- 0.96030 0.97486 1.02561 1.02893 1.05967 Alpha virt. eigenvalues -- 1.08891 1.09458 1.11624 1.12303 1.14123 Alpha virt. eigenvalues -- 1.20392 1.23741 1.29959 1.34393 1.34919 Alpha virt. eigenvalues -- 1.37244 1.37801 1.39579 1.41215 1.43921 Alpha virt. eigenvalues -- 1.45568 1.48264 1.57860 1.63414 1.67197 Alpha virt. eigenvalues -- 1.73035 1.77557 2.02163 2.05145 2.26909 Alpha virt. eigenvalues -- 2.57193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.253994 0.404302 0.263897 -0.049247 -0.050228 -0.071122 2 H 0.404302 0.466368 -0.042545 -0.000600 -0.000553 0.002197 3 C 0.263897 -0.042545 5.439348 0.382863 0.388651 0.254140 4 H -0.049247 -0.000600 0.382863 0.519207 -0.029125 -0.043158 5 H -0.050228 -0.000553 0.388651 -0.029125 0.507683 -0.040388 6 C -0.071122 0.002197 0.254140 -0.043158 -0.040388 5.445809 7 H -0.001167 0.000004 -0.039268 0.003138 -0.001615 0.390943 8 H 0.003429 -0.000030 -0.046788 -0.000899 -0.002448 0.388920 9 C 0.547552 -0.045005 -0.069266 0.001095 0.000787 -0.002009 10 H -0.048625 0.002184 -0.003630 0.000062 0.000054 -0.001658 11 H -0.052783 -0.002798 0.002569 -0.000053 -0.000055 -0.000003 12 C 0.004362 -0.000058 -0.084693 -0.002434 0.003671 0.264605 13 H 0.000289 -0.000009 -0.000977 0.002456 -0.000016 -0.040461 14 C 0.000093 0.000000 0.001826 0.000102 -0.000045 -0.079092 15 H 0.000000 0.000000 -0.000067 0.000000 0.000000 0.002574 16 H -0.000004 0.000000 0.000025 0.000003 0.000000 -0.001587 7 8 9 10 11 12 1 C -0.001167 0.003429 0.547552 -0.048625 -0.052783 0.004362 2 H 0.000004 -0.000030 -0.045005 0.002184 -0.002798 -0.000058 3 C -0.039268 -0.046788 -0.069266 -0.003630 0.002569 -0.084693 4 H 0.003138 -0.000899 0.001095 0.000062 -0.000053 -0.002434 5 H -0.001615 -0.002448 0.000787 0.000054 -0.000055 0.003671 6 C 0.390943 0.388920 -0.002009 -0.001658 -0.000003 0.264605 7 H 0.491472 -0.023217 0.001617 0.000411 -0.000025 -0.049043 8 H -0.023217 0.501116 -0.000061 0.000124 0.000000 -0.050416 9 C 0.001617 -0.000061 5.207977 0.394867 0.396974 -0.003300 10 H 0.000411 0.000124 0.394867 0.450769 -0.021075 0.001550 11 H -0.000025 0.000000 0.396974 -0.021075 0.469747 0.000031 12 C -0.049043 -0.050416 -0.003300 0.001550 0.000031 5.271395 13 H 0.002112 0.000518 -0.000007 0.000087 0.000000 0.398273 14 C 0.001949 -0.000594 -0.001603 0.002510 0.000015 0.546558 15 H 0.000043 -0.000071 0.000009 0.000011 0.000000 -0.050908 16 H 0.002021 0.000127 -0.000025 0.000276 0.000000 -0.055821 13 14 15 16 1 C 0.000289 0.000093 0.000000 -0.000004 2 H -0.000009 0.000000 0.000000 0.000000 3 C -0.000977 0.001826 -0.000067 0.000025 4 H 0.002456 0.000102 0.000000 0.000003 5 H -0.000016 -0.000045 0.000000 0.000000 6 C -0.040461 -0.079092 0.002574 -0.001587 7 H 0.002112 0.001949 0.000043 0.002021 8 H 0.000518 -0.000594 -0.000071 0.000127 9 C -0.000007 -0.001603 0.000009 -0.000025 10 H 0.000087 0.002510 0.000011 0.000276 11 H 0.000000 0.000015 0.000000 0.000000 12 C 0.398273 0.546558 -0.050908 -0.055821 13 H 0.456242 -0.039818 -0.002193 0.002297 14 C -0.039818 5.197733 0.396764 0.400339 15 H -0.002193 0.396764 0.465353 -0.021719 16 H 0.002297 0.400339 -0.021719 0.472048 Mulliken atomic charges: 1 1 C -0.204742 2 H 0.216546 3 C -0.446087 4 H 0.216590 5 H 0.223629 6 C -0.469709 7 H 0.220625 8 H 0.230289 9 C -0.429602 10 H 0.222083 11 H 0.207457 12 C -0.193771 13 H 0.221207 14 C -0.426735 15 H 0.210201 16 H 0.202021 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011804 3 C -0.005869 6 C -0.018795 9 C -0.000062 12 C 0.027436 14 C -0.014514 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.2741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1279 Y= -0.5198 Z= -0.0291 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0977 YY= -37.8975 ZZ= -38.9862 XY= 1.4897 XZ= 0.7028 YZ= 0.9615 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4373 YY= 0.7630 ZZ= -0.3257 XY= 1.4897 XZ= 0.7028 YZ= 0.9615 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2923 YYY= 0.1510 ZZZ= -0.6328 XYY= -1.6973 XXY= 5.1651 XXZ= -4.5756 XZZ= 4.3010 YZZ= -1.6719 YYZ= 1.5563 XYZ= 0.5762 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4310 YYYY= -260.9239 ZZZZ= -88.6377 XXXY= 16.2484 XXXZ= 5.1114 YYYX= -5.9794 YYYZ= 0.4063 ZZZX= 0.1257 ZZZY= 3.3073 XXYY= -137.9811 XXZZ= -116.5484 YYZZ= -60.3687 XXYZ= -2.5643 YYXZ= -0.1674 ZZXY= 5.1094 N-N= 2.209207269137D+02 E-N=-9.800705703944D+02 KE= 2.312718981499D+02 1|1|UNPC-CHWS-136|FOpt|RHF|3-21G|C6H10|JM3109|08-Dec-2011|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-1.7670392495,0.20 84686331,-0.3071354189|H,-2.7236674281,0.0731363771,-0.7833856406|C,-0 .9757694737,-1.0706468068,-0.1417807716|H,-0.8484173916,-1.5299317642, -1.119843204|H,-1.5789934784,-1.7635772779,0.4401571176|C,0.4065088305 ,-0.9386152709,0.5313767954|H,0.3108249514,-0.4379182054,1.4880845565| H,0.7677968989,-1.9449200149,0.7314273509|C,-1.4139041154,1.4164373562 ,0.076971173|H,-0.4705566819,1.6229813014,0.5395092792|H,-2.0625849233 ,2.257985515,-0.077126912|C,1.4283372475,-0.234469637,-0.3323619219|H, 1.4325932095,-0.5246872549,-1.3693390315|C,2.302006076,0.6506716871,0. 0988274152|H,3.0247284738,1.0976355426,-0.5566969796|H,2.3321370644,0. 9654498195,1.1263162025||Version=IA32W-G09RevB.01|State=1-A|HF=-231.68 91602|RMSD=2.963e-009|RMSF=3.950e-006|Dipole=-0.0545979,-0.2032937,-0. 0134548|Quadrupole=-0.3285237,0.5198677,-0.191344,1.0910539,0.5299474, 0.7583356|PG=C01 [X(C6H10)]||@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 16:14:16 2011.