Entering Link 1 = C:\G09W\l1.exe PID= 1400. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 13-Feb-2010 ****************************************** %chk=F:\3rd Year Computational Lab\Module 3\Cope Rearrangement\Chair and Boat\IR C calculations\khaiming_chair_ts_modredundant_opt+freq_irc_(i).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; ----------------------------------------------- khaiming_chair_ts_modredundant_opt+freq_irc_(i) ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.49555 0.00834 0.28348 H -1.93682 -0.11784 1.25708 C -0.73727 -1.17709 -0.25855 C -1.58007 1.17119 -0.32696 H -0.72911 -1.15653 -1.34233 H -1.21516 -2.10004 0.05184 H -1.13897 1.3368 -1.29075 H -2.08997 2.00799 0.11295 C 1.49555 0.00834 -0.28348 H 1.93682 -0.11784 -1.25708 C 1.58008 1.17119 0.32696 C 0.73727 -1.17709 0.25855 H 1.13898 1.3368 1.29075 H 2.08997 2.00799 -0.11295 H 0.72911 -1.15653 1.34233 H 1.21516 -2.10005 -0.05184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0764 estimate D2E/DX2 ! ! R2 R(1,3) 1.508 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(3,5) 1.084 estimate D2E/DX2 ! ! R5 R(3,6) 1.0847 estimate D2E/DX2 ! ! R6 R(3,12) 1.5626 estimate D2E/DX2 ! ! R7 R(4,7) 1.0728 estimate D2E/DX2 ! ! R8 R(4,8) 1.0741 estimate D2E/DX2 ! ! R9 R(9,10) 1.0764 estimate D2E/DX2 ! ! R10 R(9,11) 1.3161 estimate D2E/DX2 ! ! R11 R(9,12) 1.508 estimate D2E/DX2 ! ! R12 R(11,13) 1.0728 estimate D2E/DX2 ! ! R13 R(11,14) 1.0741 estimate D2E/DX2 ! ! R14 R(12,15) 1.084 estimate D2E/DX2 ! ! R15 R(12,16) 1.0847 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.048 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.789 estimate D2E/DX2 ! ! A3 A(3,1,4) 124.067 estimate D2E/DX2 ! ! A4 A(1,3,5) 110.3801 estimate D2E/DX2 ! ! A5 A(1,3,6) 110.1503 estimate D2E/DX2 ! ! A6 A(1,3,12) 110.8278 estimate D2E/DX2 ! ! A7 A(5,3,6) 107.7911 estimate D2E/DX2 ! ! A8 A(5,3,12) 108.8903 estimate D2E/DX2 ! ! A9 A(6,3,12) 108.7266 estimate D2E/DX2 ! ! A10 A(1,4,7) 121.783 estimate D2E/DX2 ! ! A11 A(1,4,8) 121.9301 estimate D2E/DX2 ! ! A12 A(7,4,8) 116.2864 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.789 estimate D2E/DX2 ! ! A14 A(10,9,12) 116.0481 estimate D2E/DX2 ! ! A15 A(11,9,12) 124.067 estimate D2E/DX2 ! ! A16 A(9,11,13) 121.783 estimate D2E/DX2 ! ! A17 A(9,11,14) 121.9301 estimate D2E/DX2 ! ! A18 A(13,11,14) 116.2864 estimate D2E/DX2 ! ! A19 A(3,12,9) 110.8278 estimate D2E/DX2 ! ! A20 A(3,12,15) 108.8903 estimate D2E/DX2 ! ! A21 A(3,12,16) 108.7266 estimate D2E/DX2 ! ! A22 A(9,12,15) 110.3801 estimate D2E/DX2 ! ! A23 A(9,12,16) 110.1503 estimate D2E/DX2 ! ! A24 A(15,12,16) 107.7911 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 153.9657 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 35.05 estimate D2E/DX2 ! ! D3 D(2,1,3,12) -85.3138 estimate D2E/DX2 ! ! D4 D(4,1,3,5) -29.6152 estimate D2E/DX2 ! ! D5 D(4,1,3,6) -148.5309 estimate D2E/DX2 ! ! D6 D(4,1,3,12) 91.1053 estimate D2E/DX2 ! ! D7 D(2,1,4,7) 179.038 estimate D2E/DX2 ! ! D8 D(2,1,4,8) -0.6807 estimate D2E/DX2 ! ! D9 D(3,1,4,7) 2.7452 estimate D2E/DX2 ! ! D10 D(3,1,4,8) -176.9735 estimate D2E/DX2 ! ! D11 D(1,3,12,9) -65.4957 estimate D2E/DX2 ! ! D12 D(1,3,12,15) 56.1039 estimate D2E/DX2 ! ! D13 D(1,3,12,16) 173.2972 estimate D2E/DX2 ! ! D14 D(5,3,12,9) 56.1039 estimate D2E/DX2 ! ! D15 D(5,3,12,15) 177.7034 estimate D2E/DX2 ! ! D16 D(5,3,12,16) -65.1033 estimate D2E/DX2 ! ! D17 D(6,3,12,9) 173.2972 estimate D2E/DX2 ! ! D18 D(6,3,12,15) -65.1033 estimate D2E/DX2 ! ! D19 D(6,3,12,16) 52.09 estimate D2E/DX2 ! ! D20 D(10,9,11,13) 179.038 estimate D2E/DX2 ! ! D21 D(10,9,11,14) -0.6807 estimate D2E/DX2 ! ! D22 D(12,9,11,13) 2.7452 estimate D2E/DX2 ! ! D23 D(12,9,11,14) -176.9735 estimate D2E/DX2 ! ! D24 D(10,9,12,3) -85.3138 estimate D2E/DX2 ! ! D25 D(10,9,12,15) 153.9657 estimate D2E/DX2 ! ! D26 D(10,9,12,16) 35.05 estimate D2E/DX2 ! ! D27 D(11,9,12,3) 91.1053 estimate D2E/DX2 ! ! D28 D(11,9,12,15) -29.6152 estimate D2E/DX2 ! ! D29 D(11,9,12,16) -148.5309 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495546 0.008339 0.283479 2 1 0 -1.936816 -0.117837 1.257076 3 6 0 -0.737270 -1.177085 -0.258552 4 6 0 -1.580073 1.171194 -0.326961 5 1 0 -0.729109 -1.156532 -1.342331 6 1 0 -1.215162 -2.100042 0.051843 7 1 0 -1.138975 1.336803 -1.290752 8 1 0 -2.089970 2.007992 0.112947 9 6 0 1.495547 0.008336 -0.283479 10 1 0 1.936817 -0.117842 -1.257075 11 6 0 1.580075 1.171190 0.326961 12 6 0 0.737267 -1.177087 0.258552 13 1 0 1.138977 1.336801 1.290751 14 1 0 2.089975 2.007987 -0.112947 15 1 0 0.729107 -1.156533 1.342331 16 1 0 1.215158 -2.100045 -0.051843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076350 0.000000 3 C 1.507983 2.204097 0.000000 4 C 1.316059 2.073171 2.495879 0.000000 5 H 2.141870 3.048664 1.084005 2.678324 0.000000 6 H 2.139519 2.429508 1.084701 3.313252 1.752193 7 H 2.090493 3.040387 2.747078 1.072794 2.527324 8 H 2.093091 2.419015 3.480306 1.074125 3.739517 9 C 3.044352 3.764351 2.528104 3.288398 2.725285 10 H 3.764352 4.618007 3.044632 3.859435 2.862395 11 C 3.288398 3.859434 3.350718 3.227096 3.679288 12 C 2.528104 3.044631 1.562579 3.350718 2.171062 13 H 3.117711 3.402589 3.498609 3.168225 4.079164 14 H 4.124525 4.755117 4.261361 3.770315 4.412799 15 H 2.725285 2.862395 2.171062 3.679288 3.055128 16 H 3.450455 3.946816 2.169460 4.311613 2.517092 6 7 8 9 10 6 H 0.000000 7 H 3.690566 0.000000 8 H 4.200591 1.823529 0.000000 9 C 3.450455 3.117712 4.124525 0.000000 10 H 3.946816 3.402590 4.755117 1.076350 0.000000 11 C 4.311613 3.168225 3.770314 1.316059 2.073171 12 C 2.169460 3.498610 4.261361 1.507983 2.204097 13 H 4.346120 3.442850 3.501973 2.090493 3.040387 14 H 5.275130 3.501974 4.186044 2.093091 2.419015 15 H 2.517092 4.079164 4.412799 2.141870 3.048664 16 H 2.432531 4.346120 5.275130 2.139519 2.429507 11 12 13 14 15 11 C 0.000000 12 C 2.495879 0.000000 13 H 1.072794 2.747078 0.000000 14 H 1.074125 3.480306 1.823529 0.000000 15 H 2.678324 1.084005 2.527325 3.739517 0.000000 16 H 3.313252 1.084701 3.690566 4.200591 1.752193 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266766 1.498618 -0.008988 2 1 0 1.235376 1.950728 0.117189 3 6 0 -0.266766 0.734336 1.176436 4 6 0 -0.344579 1.576326 -1.171842 5 1 0 -1.350386 0.714078 1.155882 6 1 0 0.038275 1.215663 2.099393 7 1 0 -1.303386 1.124496 -1.337453 8 1 0 0.089610 2.091103 -2.008640 9 6 0 -0.266766 -1.498618 -0.008988 10 1 0 -1.235376 -1.950728 0.117189 11 6 0 0.344579 -1.576326 -1.171842 12 6 0 0.266766 -0.734336 1.176436 13 1 0 1.303386 -1.124496 -1.337453 14 1 0 -0.089610 -2.091103 -2.008640 15 1 0 1.350386 -0.714078 1.155882 16 1 0 -0.038275 -1.215663 2.099393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7888310 3.0448569 2.1103152 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 224.5036075517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.687530428 A.U. after 11 cycles Convg = 0.4160D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16675 -11.16666 -11.16490 -11.16475 -11.15281 Alpha occ. eigenvalues -- -11.15255 -1.09862 -1.04192 -0.97381 -0.86536 Alpha occ. eigenvalues -- -0.75520 -0.74884 -0.65493 -0.63516 -0.60079 Alpha occ. eigenvalues -- -0.57671 -0.55696 -0.51540 -0.51160 -0.46661 Alpha occ. eigenvalues -- -0.46431 -0.36006 -0.34923 Alpha virt. eigenvalues -- 0.18941 0.19143 0.29201 0.29365 0.30941 Alpha virt. eigenvalues -- 0.33097 0.33216 0.35812 0.36570 0.37763 Alpha virt. eigenvalues -- 0.38568 0.38777 0.44349 0.50630 0.52665 Alpha virt. eigenvalues -- 0.58990 0.60317 0.86206 0.87130 0.92835 Alpha virt. eigenvalues -- 0.92876 0.96483 1.02558 1.04746 1.04988 Alpha virt. eigenvalues -- 1.07327 1.09043 1.11953 1.13023 1.18422 Alpha virt. eigenvalues -- 1.20156 1.21569 1.29695 1.31206 1.34785 Alpha virt. eigenvalues -- 1.34880 1.37258 1.39603 1.40668 1.44985 Alpha virt. eigenvalues -- 1.45455 1.55122 1.56357 1.62349 1.68072 Alpha virt. eigenvalues -- 1.75333 1.79778 1.97694 2.13812 2.35465 Alpha virt. eigenvalues -- 2.51991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.295286 0.401690 0.279561 0.538886 -0.047788 -0.043960 2 H 0.401690 0.460508 -0.038864 -0.042168 0.002117 -0.001838 3 C 0.279561 -0.038864 5.451426 -0.086550 0.391667 0.387623 4 C 0.538886 -0.042168 -0.086550 5.190486 0.000620 0.002533 5 H -0.047788 0.002117 0.391667 0.000620 0.496861 -0.023605 6 H -0.043960 -0.001838 0.387623 0.002533 -0.023605 0.502674 7 H -0.053594 0.002295 -0.002193 0.399641 0.001906 0.000041 8 H -0.051030 -0.002189 0.002571 0.395618 0.000027 -0.000055 9 C -0.007861 0.000074 -0.093723 -0.001859 -0.001789 0.003884 10 H 0.000074 0.000003 0.000956 -0.000021 0.000876 -0.000043 11 C -0.001859 -0.000021 -0.000201 -0.002022 0.000322 -0.000044 12 C -0.093723 0.000956 0.242273 -0.000201 -0.042303 -0.041571 13 H 0.000938 0.000063 -0.000046 0.000727 0.000022 0.000000 14 H 0.000037 0.000000 -0.000060 0.000217 0.000000 0.000001 15 H -0.001789 0.000876 -0.042303 0.000322 0.002881 -0.000978 16 H 0.003884 -0.000043 -0.041571 -0.000044 -0.000978 -0.001392 7 8 9 10 11 12 1 C -0.053594 -0.051030 -0.007861 0.000074 -0.001859 -0.093723 2 H 0.002295 -0.002189 0.000074 0.000003 -0.000021 0.000956 3 C -0.002193 0.002571 -0.093723 0.000956 -0.000201 0.242273 4 C 0.399641 0.395618 -0.001859 -0.000021 -0.002022 -0.000201 5 H 0.001906 0.000027 -0.001789 0.000876 0.000322 -0.042303 6 H 0.000041 -0.000055 0.003884 -0.000043 -0.000044 -0.041571 7 H 0.464272 -0.021837 0.000938 0.000063 0.000727 -0.000046 8 H -0.021837 0.471324 0.000037 0.000000 0.000217 -0.000060 9 C 0.000938 0.000037 5.295286 0.401690 0.538886 0.279561 10 H 0.000063 0.000000 0.401690 0.460508 -0.042168 -0.038864 11 C 0.000727 0.000217 0.538886 -0.042168 5.190486 -0.086550 12 C -0.000046 -0.000060 0.279561 -0.038864 -0.086550 5.451426 13 H 0.000035 0.000022 -0.053594 0.002295 0.399641 -0.002193 14 H 0.000022 -0.000002 -0.051030 -0.002189 0.395618 0.002571 15 H 0.000022 0.000000 -0.047788 0.002117 0.000620 0.391667 16 H 0.000000 0.000001 -0.043960 -0.001838 0.002533 0.387623 13 14 15 16 1 C 0.000938 0.000037 -0.001789 0.003884 2 H 0.000063 0.000000 0.000876 -0.000043 3 C -0.000046 -0.000060 -0.042303 -0.041571 4 C 0.000727 0.000217 0.000322 -0.000044 5 H 0.000022 0.000000 0.002881 -0.000978 6 H 0.000000 0.000001 -0.000978 -0.001392 7 H 0.000035 0.000022 0.000022 0.000000 8 H 0.000022 -0.000002 0.000000 0.000001 9 C -0.053594 -0.051030 -0.047788 -0.043960 10 H 0.002295 -0.002189 0.002117 -0.001838 11 C 0.399641 0.395618 0.000620 0.002533 12 C -0.002193 0.002571 0.391667 0.387623 13 H 0.464272 -0.021837 0.001906 0.000041 14 H -0.021837 0.471324 0.000027 -0.000055 15 H 0.001906 0.000027 0.496861 -0.023605 16 H 0.000041 -0.000055 -0.023605 0.502674 Mulliken atomic charges: 1 1 C -0.218751 2 H 0.216541 3 C -0.450565 4 C -0.396184 5 H 0.219166 6 H 0.216728 7 H 0.207708 8 H 0.205358 9 C -0.218751 10 H 0.216541 11 C -0.396184 12 C -0.450565 13 H 0.207708 14 H 0.205358 15 H 0.219166 16 H 0.216728 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002211 3 C -0.014671 4 C 0.016882 9 C -0.002211 11 C 0.016882 12 C -0.014671 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 642.1774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2395 Tot= 0.2395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4431 YY= -42.0669 ZZ= -36.8758 XY= 2.4206 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3521 YY= -3.2716 ZZ= 1.9195 XY= 2.4206 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0022 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3594 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1056 XYZ= 0.3430 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.3292 YYYY= -515.4338 ZZZZ= -301.5596 XXXY= 13.1750 XXXZ= 0.0000 YYYX= 29.9646 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -94.3327 XXZZ= -68.0807 YYZZ= -120.0497 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.5014 N-N= 2.245036075517D+02 E-N=-9.873929141439D+02 KE= 2.312984985603D+02 Symmetry A KE= 1.165951228981D+02 Symmetry B KE= 1.147033756622D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000936943 -0.000312453 -0.000182130 2 1 -0.000012046 -0.000113260 0.000026994 3 6 0.000369969 0.000930362 -0.001019697 4 6 -0.004435384 -0.000339148 0.000239669 5 1 0.000097388 0.000189603 -0.000085904 6 1 -0.000072462 -0.000076519 -0.000208921 7 1 -0.000288018 0.000078457 -0.000225770 8 1 -0.000240125 -0.000357036 -0.000056031 9 6 0.000936942 -0.000312455 0.000182130 10 1 0.000012046 -0.000113260 -0.000026994 11 6 0.004435383 -0.000339159 -0.000239669 12 6 -0.000369967 0.000930363 0.001019697 13 1 0.000288018 0.000078456 0.000225770 14 1 0.000240125 -0.000357037 0.000056031 15 1 -0.000097388 0.000189604 0.000085904 16 1 0.000072462 -0.000076519 0.000208921 ------------------------------------------------------------------- Cartesian Forces: Max 0.004435384 RMS 0.000986273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014790814 RMS 0.003557787 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00660 0.00660 0.01724 0.01724 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.04268 Eigenvalues --- 0.04268 0.05474 0.05474 0.09001 0.09001 Eigenvalues --- 0.12618 0.12618 0.15981 0.15981 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21949 0.21949 Eigenvalues --- 0.22005 0.22005 0.26609 0.31554 0.31554 Eigenvalues --- 0.35432 0.35432 0.35515 0.35515 0.36439 Eigenvalues --- 0.36439 0.36714 0.36714 0.36879 0.36879 Eigenvalues --- 0.62923 0.629231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.35180554D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.14417580 RMS(Int)= 0.00278669 Iteration 2 RMS(Cart)= 0.00561642 RMS(Int)= 0.00020752 Iteration 3 RMS(Cart)= 0.00001239 RMS(Int)= 0.00020740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020740 ClnCor: largest displacement from symmetrization is 2.59D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03401 0.00004 0.00000 0.00006 0.00006 2.03407 R2 2.84967 0.00208 0.00000 0.00355 0.00355 2.85322 R3 2.48699 -0.00021 0.00000 -0.00018 -0.00018 2.48681 R4 2.04847 0.00009 0.00000 0.00014 0.00014 2.04861 R5 2.04979 0.00004 0.00000 0.00006 0.00006 2.04984 R6 2.95285 0.00571 0.00000 0.01147 0.01147 2.96432 R7 2.02729 0.00010 0.00000 0.00014 0.00014 2.02743 R8 2.02980 -0.00019 0.00000 -0.00027 -0.00027 2.02953 R9 2.03401 0.00004 0.00000 0.00006 0.00006 2.03407 R10 2.48699 -0.00021 0.00000 -0.00018 -0.00018 2.48681 R11 2.84967 0.00208 0.00000 0.00355 0.00355 2.85322 R12 2.02729 0.00010 0.00000 0.00014 0.00014 2.02743 R13 2.02980 -0.00019 0.00000 -0.00027 -0.00027 2.02953 R14 2.04847 0.00009 0.00000 0.00014 0.00014 2.04861 R15 2.04979 0.00004 0.00000 0.00006 0.00006 2.04984 A1 2.02542 -0.00254 0.00000 -0.00568 -0.00592 2.01950 A2 2.09071 -0.00221 0.00000 -0.00432 -0.00455 2.08616 A3 2.16538 0.00486 0.00000 0.01218 0.01194 2.17732 A4 1.92650 -0.00315 0.00000 0.00643 0.00578 1.93228 A5 1.92249 -0.00562 0.00000 -0.02398 -0.02366 1.89883 A6 1.93431 0.01479 0.00000 0.03889 0.03865 1.97296 A7 1.88131 0.00194 0.00000 -0.00563 -0.00564 1.87567 A8 1.90049 -0.00263 0.00000 0.00635 0.00575 1.90625 A9 1.89764 -0.00571 0.00000 -0.02345 -0.02316 1.87448 A10 2.12551 0.00037 0.00000 0.00121 0.00120 2.12671 A11 2.12808 -0.00039 0.00000 -0.00127 -0.00128 2.12680 A12 2.02958 0.00003 0.00000 0.00010 0.00009 2.02967 A13 2.09071 -0.00221 0.00000 -0.00432 -0.00455 2.08616 A14 2.02542 -0.00254 0.00000 -0.00568 -0.00592 2.01950 A15 2.16538 0.00486 0.00000 0.01218 0.01194 2.17732 A16 2.12551 0.00037 0.00000 0.00121 0.00120 2.12671 A17 2.12808 -0.00039 0.00000 -0.00127 -0.00128 2.12680 A18 2.02958 0.00003 0.00000 0.00010 0.00009 2.02967 A19 1.93431 0.01479 0.00000 0.03889 0.03865 1.97296 A20 1.90049 -0.00263 0.00000 0.00635 0.00575 1.90625 A21 1.89764 -0.00571 0.00000 -0.02345 -0.02316 1.87448 A22 1.92650 -0.00315 0.00000 0.00643 0.00578 1.93228 A23 1.92249 -0.00562 0.00000 -0.02398 -0.02366 1.89883 A24 1.88131 0.00194 0.00000 -0.00563 -0.00564 1.87567 D1 2.68721 -0.00187 0.00000 0.01849 0.01837 2.70557 D2 0.61174 0.00123 0.00000 0.03647 0.03640 0.64813 D3 -1.48901 0.00247 0.00000 0.05632 0.05652 -1.43249 D4 -0.51688 0.00002 0.00000 0.05897 0.05885 -0.45804 D5 -2.59235 0.00312 0.00000 0.07695 0.07688 -2.51548 D6 1.59009 0.00436 0.00000 0.09681 0.09700 1.68709 D7 3.12480 0.00126 0.00000 0.02473 0.02473 -3.13365 D8 -0.01188 0.00069 0.00000 0.01703 0.01703 0.00515 D9 0.04791 -0.00070 0.00000 -0.01717 -0.01717 0.03074 D10 -3.08877 -0.00127 0.00000 -0.02487 -0.02487 -3.11364 D11 -1.14312 -0.00453 0.00000 -0.09508 -0.09544 -1.23855 D12 0.97920 -0.00078 0.00000 -0.05818 -0.05824 0.92096 D13 3.02461 -0.00313 0.00000 -0.07447 -0.07459 2.95001 D14 0.97920 -0.00078 0.00000 -0.05818 -0.05824 0.92096 D15 3.10151 0.00297 0.00000 -0.02127 -0.02104 3.08047 D16 -1.13627 0.00062 0.00000 -0.03757 -0.03739 -1.17366 D17 3.02461 -0.00313 0.00000 -0.07447 -0.07459 2.95001 D18 -1.13627 0.00062 0.00000 -0.03757 -0.03739 -1.17366 D19 0.90914 -0.00172 0.00000 -0.05387 -0.05375 0.85539 D20 3.12480 0.00126 0.00000 0.02473 0.02473 -3.13365 D21 -0.01188 0.00069 0.00000 0.01703 0.01703 0.00515 D22 0.04791 -0.00070 0.00000 -0.01717 -0.01717 0.03074 D23 -3.08877 -0.00127 0.00000 -0.02487 -0.02487 -3.11364 D24 -1.48901 0.00247 0.00000 0.05632 0.05652 -1.43249 D25 2.68721 -0.00187 0.00000 0.01849 0.01837 2.70557 D26 0.61174 0.00123 0.00000 0.03647 0.03640 0.64813 D27 1.59009 0.00436 0.00000 0.09681 0.09700 1.68709 D28 -0.51688 0.00002 0.00000 0.05897 0.05885 -0.45804 D29 -2.59235 0.00312 0.00000 0.07695 0.07688 -2.51548 Item Value Threshold Converged? Maximum Force 0.014791 0.000450 NO RMS Force 0.003558 0.000300 NO Maximum Displacement 0.513184 0.001800 NO RMS Displacement 0.143868 0.001200 NO Predicted change in Energy=-3.723666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571201 0.002584 0.270504 2 1 0 -2.001068 -0.162467 1.243425 3 6 0 -0.734087 -1.128801 -0.276197 4 6 0 -1.777150 1.148048 -0.343711 5 1 0 -0.707792 -1.097522 -1.359504 6 1 0 -1.188872 -2.070658 0.011408 7 1 0 -1.372668 1.349442 -1.316790 8 1 0 -2.361535 1.932205 0.100162 9 6 0 1.571201 0.002581 -0.270504 10 1 0 2.001068 -0.162472 -1.243425 11 6 0 1.777153 1.148043 0.343711 12 6 0 0.734084 -1.128803 0.276197 13 1 0 1.372671 1.349439 1.316790 14 1 0 2.361540 1.932200 -0.100162 15 1 0 0.707789 -1.097524 1.359504 16 1 0 1.188867 -2.070661 -0.011408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076384 0.000000 3 C 1.509860 2.201884 0.000000 4 C 1.315964 2.070408 2.505310 0.000000 5 H 2.147705 3.053217 1.084077 2.686623 0.000000 6 H 2.124063 2.412203 1.084731 3.291238 1.748666 7 H 2.091158 3.038989 2.762663 1.072869 2.536044 8 H 2.092147 2.413429 3.487118 1.073980 3.747631 9 C 3.188634 3.883340 2.567958 3.539621 2.754988 10 H 3.883340 4.711848 3.057841 4.099009 2.868050 11 C 3.539621 4.099009 3.445959 3.620169 3.757454 12 C 2.567958 3.057841 1.568651 3.445959 2.180712 13 H 3.402222 3.697750 3.621837 3.566398 4.180728 14 H 4.396278 5.022470 4.357019 4.219356 4.492878 15 H 2.754988 2.868050 2.180712 3.757454 3.065432 16 H 3.463495 3.923200 2.157536 4.389507 2.522236 6 7 8 9 10 6 H 0.000000 7 H 3.673551 0.000000 8 H 4.172042 1.823520 0.000000 9 C 3.463495 3.402222 4.396278 0.000000 10 H 3.923200 3.697750 5.022470 1.076384 0.000000 11 C 4.389507 3.566398 4.219356 1.315964 2.070408 12 C 2.157536 3.621837 4.357019 1.509860 2.201884 13 H 4.467951 3.804290 3.970402 2.091158 3.038989 14 H 5.351705 3.970402 4.727322 2.092147 2.413429 15 H 2.522236 4.180728 4.492878 2.147705 3.053217 16 H 2.377848 4.467951 5.351705 2.124063 2.412203 11 12 13 14 15 11 C 0.000000 12 C 2.505310 0.000000 13 H 1.072869 2.762663 0.000000 14 H 1.073980 3.487118 1.823520 0.000000 15 H 2.686623 1.084077 2.536044 3.747631 0.000000 16 H 3.291238 1.084731 3.673551 4.172042 1.748666 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274384 1.570529 0.000980 2 1 0 1.248363 1.997991 0.166032 3 6 0 -0.274384 0.734765 1.132365 4 6 0 -0.339322 1.777995 -1.144483 5 1 0 -1.357752 0.711146 1.101086 6 1 0 0.014344 1.188837 2.074223 7 1 0 -1.313396 1.375917 -1.345877 8 1 0 0.105994 2.361283 -1.928639 9 6 0 -0.274384 -1.570529 0.000980 10 1 0 -1.248363 -1.997991 0.166032 11 6 0 0.339322 -1.777995 -1.144483 12 6 0 0.274384 -0.734765 1.132365 13 1 0 1.313396 -1.375917 -1.345877 14 1 0 -0.105994 -2.361283 -1.928639 15 1 0 1.357752 -0.711146 1.101086 16 1 0 -0.014344 -1.188837 2.074223 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0159557 2.6359133 1.9435108 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 220.9604426786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.689604126 A.U. after 12 cycles Convg = 0.3151D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002644685 0.000538720 -0.000093042 2 1 0.001118150 0.000196301 0.000655007 3 6 0.002304871 -0.000620452 0.000692244 4 6 -0.001750316 -0.000264740 0.000071944 5 1 0.000623321 0.001258428 0.000055768 6 1 -0.000271321 -0.000989938 -0.000951610 7 1 0.000768923 0.000256730 -0.000447972 8 1 -0.000120897 -0.000375056 -0.000122541 9 6 -0.002644684 0.000538726 0.000093042 10 1 -0.001118149 0.000196304 -0.000655007 11 6 0.001750315 -0.000264744 -0.000071944 12 6 -0.002304872 -0.000620446 -0.000692244 13 1 -0.000768922 0.000256732 0.000447971 14 1 0.000120896 -0.000375056 0.000122541 15 1 -0.000623318 0.001258429 -0.000055768 16 1 0.000271318 -0.000989938 0.000951610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644685 RMS 0.000985078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004927439 RMS 0.001010227 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-3.72D-03 R= 5.57D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9996D-01 Trust test= 5.57D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00660 0.00723 0.01719 0.01814 Eigenvalues --- 0.03193 0.03199 0.03199 0.03207 0.04020 Eigenvalues --- 0.04740 0.05446 0.05769 0.09345 0.09369 Eigenvalues --- 0.12854 0.12864 0.15986 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.21851 0.21988 Eigenvalues --- 0.22001 0.25303 0.31069 0.31554 0.35207 Eigenvalues --- 0.35432 0.35514 0.35515 0.36416 0.36439 Eigenvalues --- 0.36521 0.36714 0.36729 0.36879 0.38128 Eigenvalues --- 0.62923 0.629271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.14774126D-03 EMin= 2.61892036D-03 Quartic linear search produced a step of 0.01673. Iteration 1 RMS(Cart)= 0.05102699 RMS(Int)= 0.00082759 Iteration 2 RMS(Cart)= 0.00148240 RMS(Int)= 0.00004042 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00004041 ClnCor: largest displacement from symmetrization is 8.49D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03407 0.00012 0.00000 0.00031 0.00031 2.03438 R2 2.85322 -0.00119 0.00006 -0.00393 -0.00387 2.84935 R3 2.48681 0.00007 0.00000 0.00012 0.00012 2.48693 R4 2.04861 0.00000 0.00000 -0.00002 -0.00002 2.04859 R5 2.04984 0.00072 0.00000 0.00201 0.00202 2.05186 R6 2.96432 -0.00493 0.00019 -0.01898 -0.01879 2.94553 R7 2.02743 0.00074 0.00000 0.00199 0.00200 2.02942 R8 2.02953 -0.00026 0.00000 -0.00068 -0.00069 2.02884 R9 2.03407 0.00012 0.00000 0.00031 0.00031 2.03438 R10 2.48681 0.00007 0.00000 0.00012 0.00012 2.48693 R11 2.85322 -0.00119 0.00006 -0.00393 -0.00387 2.84935 R12 2.02743 0.00074 0.00000 0.00199 0.00200 2.02942 R13 2.02953 -0.00026 0.00000 -0.00068 -0.00069 2.02884 R14 2.04861 0.00000 0.00000 -0.00002 -0.00002 2.04859 R15 2.04984 0.00072 0.00000 0.00201 0.00202 2.05186 A1 2.01950 -0.00055 -0.00010 -0.00261 -0.00272 2.01678 A2 2.08616 0.00008 -0.00008 0.00123 0.00114 2.08730 A3 2.17732 0.00047 0.00020 0.00150 0.00169 2.17900 A4 1.93228 0.00063 0.00010 -0.00320 -0.00323 1.92904 A5 1.89883 0.00140 -0.00040 0.01244 0.01210 1.91092 A6 1.97296 -0.00324 0.00065 -0.01834 -0.01774 1.95522 A7 1.87567 -0.00035 -0.00009 0.00414 0.00403 1.87971 A8 1.90625 0.00090 0.00010 -0.00063 -0.00067 1.90558 A9 1.87448 0.00079 -0.00039 0.00708 0.00676 1.88124 A10 2.12671 -0.00004 0.00002 -0.00029 -0.00028 2.12643 A11 2.12680 -0.00012 -0.00002 -0.00065 -0.00068 2.12612 A12 2.02967 0.00015 0.00000 0.00096 0.00095 2.03062 A13 2.08616 0.00008 -0.00008 0.00123 0.00114 2.08730 A14 2.01950 -0.00055 -0.00010 -0.00261 -0.00272 2.01678 A15 2.17732 0.00047 0.00020 0.00150 0.00169 2.17900 A16 2.12671 -0.00004 0.00002 -0.00029 -0.00028 2.12643 A17 2.12680 -0.00012 -0.00002 -0.00065 -0.00068 2.12612 A18 2.02967 0.00015 0.00000 0.00096 0.00095 2.03062 A19 1.97296 -0.00324 0.00065 -0.01834 -0.01774 1.95522 A20 1.90625 0.00090 0.00010 -0.00063 -0.00067 1.90558 A21 1.87448 0.00079 -0.00039 0.00708 0.00676 1.88124 A22 1.93228 0.00063 0.00010 -0.00320 -0.00323 1.92904 A23 1.89883 0.00140 -0.00040 0.01244 0.01210 1.91092 A24 1.87567 -0.00035 -0.00009 0.00414 0.00403 1.87971 D1 2.70557 0.00107 0.00031 0.08837 0.08865 2.79422 D2 0.64813 0.00027 0.00061 0.07764 0.07823 0.72636 D3 -1.43249 0.00037 0.00095 0.07183 0.07283 -1.35965 D4 -0.45804 0.00121 0.00098 0.09435 0.09531 -0.36273 D5 -2.51548 0.00041 0.00129 0.08362 0.08488 -2.43059 D6 1.68709 0.00051 0.00162 0.07782 0.07949 1.76658 D7 -3.13365 -0.00040 0.00041 -0.01112 -0.01070 3.13883 D8 0.00515 -0.00018 0.00029 -0.00431 -0.00403 0.00113 D9 0.03074 -0.00054 -0.00029 -0.01727 -0.01757 0.01318 D10 -3.11364 -0.00032 -0.00042 -0.01047 -0.01089 -3.12453 D11 -1.23855 0.00053 -0.00160 -0.04405 -0.04570 -1.28425 D12 0.92096 -0.00026 -0.00097 -0.06156 -0.06254 0.85842 D13 2.95001 0.00022 -0.00125 -0.05315 -0.05442 2.89559 D14 0.92096 -0.00026 -0.00097 -0.06156 -0.06254 0.85842 D15 3.08047 -0.00105 -0.00035 -0.07907 -0.07938 3.00109 D16 -1.17366 -0.00057 -0.00063 -0.07066 -0.07126 -1.24492 D17 2.95001 0.00022 -0.00125 -0.05315 -0.05442 2.89559 D18 -1.17366 -0.00057 -0.00063 -0.07066 -0.07126 -1.24492 D19 0.85539 -0.00008 -0.00090 -0.06226 -0.06314 0.79225 D20 -3.13365 -0.00040 0.00041 -0.01112 -0.01070 3.13883 D21 0.00515 -0.00018 0.00029 -0.00431 -0.00403 0.00113 D22 0.03074 -0.00054 -0.00029 -0.01727 -0.01757 0.01318 D23 -3.11364 -0.00032 -0.00042 -0.01047 -0.01089 -3.12453 D24 -1.43249 0.00037 0.00095 0.07183 0.07283 -1.35965 D25 2.70557 0.00107 0.00031 0.08837 0.08865 2.79422 D26 0.64813 0.00027 0.00061 0.07764 0.07823 0.72636 D27 1.68709 0.00051 0.00162 0.07782 0.07949 1.76658 D28 -0.45804 0.00121 0.00098 0.09435 0.09531 -0.36273 D29 -2.51548 0.00041 0.00129 0.08362 0.08488 -2.43059 Item Value Threshold Converged? Maximum Force 0.004927 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.150233 0.001800 NO RMS Displacement 0.051640 0.001200 NO Predicted change in Energy=-6.193012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561198 0.001676 0.268290 2 1 0 -1.948913 -0.161216 1.259300 3 6 0 -0.721837 -1.117686 -0.293843 4 6 0 -1.822532 1.131293 -0.354284 5 1 0 -0.666649 -1.045814 -1.374117 6 1 0 -1.179460 -2.071517 -0.049418 7 1 0 -1.452168 1.332552 -1.342029 8 1 0 -2.414813 1.903544 0.099018 9 6 0 1.561198 0.001672 -0.268290 10 1 0 1.948913 -0.161221 -1.259300 11 6 0 1.822535 1.131289 0.354284 12 6 0 0.721835 -1.117688 0.293843 13 1 0 1.452171 1.332549 1.342029 14 1 0 2.414817 1.903538 -0.099019 15 1 0 0.666647 -1.045816 1.374117 16 1 0 1.179455 -2.071520 0.049418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076549 0.000000 3 C 1.507810 2.198364 0.000000 4 C 1.316028 2.071282 2.504613 0.000000 5 H 2.143585 3.059673 1.084068 2.667568 0.000000 6 H 2.131852 2.440092 1.085798 3.280927 1.752104 7 H 2.091949 3.040562 2.763285 1.073925 2.504934 8 H 2.091510 2.413825 3.485446 1.073616 3.731610 9 C 3.168166 3.831572 2.542807 3.568343 2.698775 10 H 3.831572 4.640732 2.996638 4.088208 2.763486 11 C 3.568343 4.088208 3.457135 3.713298 3.731379 12 C 2.542807 2.996638 1.558706 3.457135 2.171439 13 H 3.464756 3.715582 3.661426 3.693462 4.186103 14 H 4.422747 5.015016 4.359398 4.314702 4.451965 15 H 2.698775 2.763486 2.171439 3.731379 3.054582 16 H 3.443432 3.860021 2.154656 4.408278 2.546886 6 7 8 9 10 6 H 0.000000 7 H 3.651425 0.000000 8 H 4.165242 1.824647 0.000000 9 C 3.443432 3.464756 4.422747 0.000000 10 H 3.860021 3.715582 5.015016 1.076549 0.000000 11 C 4.408278 3.693462 4.314702 1.316028 2.071282 12 C 2.154656 3.661426 4.359398 1.507810 2.198364 13 H 4.522087 3.954662 4.101789 2.091949 3.040562 14 H 5.359324 4.101789 4.833688 2.091510 2.413825 15 H 2.546886 4.186103 4.451965 2.143585 3.059673 16 H 2.360985 4.522087 5.359324 2.131852 2.440092 11 12 13 14 15 11 C 0.000000 12 C 2.504613 0.000000 13 H 1.073925 2.763285 0.000000 14 H 1.073616 3.485446 1.824647 0.000000 15 H 2.667568 1.084068 2.504934 3.731610 0.000000 16 H 3.280927 1.085798 3.651425 4.165242 1.752104 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285746 1.558098 0.000466 2 1 0 1.281033 1.934697 0.163358 3 6 0 -0.285746 0.725079 1.119826 4 6 0 -0.333864 1.826384 -1.129151 5 1 0 -1.366570 0.681985 1.047954 6 1 0 -0.036215 1.179937 2.073658 7 1 0 -1.325692 1.467098 -1.330411 8 1 0 0.126039 2.413555 -1.901401 9 6 0 -0.285746 -1.558098 0.000466 10 1 0 -1.281033 -1.934697 0.163358 11 6 0 0.333864 -1.826384 -1.129151 12 6 0 0.285746 -0.725079 1.119826 13 1 0 1.325692 -1.467098 -1.330411 14 1 0 -0.126039 -2.413555 -1.901401 15 1 0 1.366570 -0.681985 1.047954 16 1 0 0.036215 -1.179937 2.073658 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0942675 2.5843948 1.9339787 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 221.0101284041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.690417042 A.U. after 11 cycles Convg = 0.3759D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000306853 0.000145640 -0.000785836 2 1 0.000749989 0.000204499 0.000486058 3 6 0.000691026 -0.000620778 -0.000041369 4 6 -0.000566016 -0.000386826 0.000140199 5 1 -0.000054650 0.000339755 -0.000094203 6 1 -0.001070634 0.000381734 -0.000741250 7 1 -0.000054973 -0.000087726 -0.000089094 8 1 0.000133325 0.000023702 0.000018953 9 6 0.000306854 0.000145639 0.000785836 10 1 -0.000749989 0.000204501 -0.000486058 11 6 0.000566015 -0.000386828 -0.000140199 12 6 -0.000691027 -0.000620777 0.000041370 13 1 0.000054972 -0.000087726 0.000089094 14 1 -0.000133325 0.000023703 -0.000018953 15 1 0.000054651 0.000339755 0.000094203 16 1 0.001070635 0.000381732 0.000741250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070635 RMS 0.000453404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000938528 RMS 0.000360555 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -8.13D-04 DEPred=-6.19D-04 R= 1.31D+00 SS= 1.41D+00 RLast= 3.50D-01 DXNew= 8.4853D-01 1.0507D+00 Trust test= 1.31D+00 RLast= 3.50D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00329 0.00660 0.01721 0.01906 Eigenvalues --- 0.03199 0.03199 0.03203 0.03314 0.04138 Eigenvalues --- 0.04785 0.05463 0.05824 0.09180 0.09688 Eigenvalues --- 0.12749 0.12926 0.15968 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21740 0.21974 Eigenvalues --- 0.22000 0.25861 0.31175 0.31554 0.35235 Eigenvalues --- 0.35432 0.35511 0.35515 0.36436 0.36439 Eigenvalues --- 0.36643 0.36714 0.36742 0.36879 0.41148 Eigenvalues --- 0.62923 0.630021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.40319512D-04 EMin= 2.80217915D-03 Quartic linear search produced a step of 0.71733. Iteration 1 RMS(Cart)= 0.10837268 RMS(Int)= 0.00506623 Iteration 2 RMS(Cart)= 0.00681237 RMS(Int)= 0.00006708 Iteration 3 RMS(Cart)= 0.00001582 RMS(Int)= 0.00006555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006555 ClnCor: largest displacement from symmetrization is 2.08D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03438 0.00015 0.00022 0.00064 0.00087 2.03525 R2 2.84935 -0.00014 -0.00278 -0.00056 -0.00334 2.84601 R3 2.48693 -0.00032 0.00009 -0.00085 -0.00076 2.48617 R4 2.04859 0.00011 -0.00001 0.00053 0.00051 2.04910 R5 2.05186 -0.00005 0.00145 -0.00035 0.00110 2.05296 R6 2.94553 0.00086 -0.01348 0.00616 -0.00732 2.93821 R7 2.02942 0.00005 0.00143 0.00010 0.00153 2.03095 R8 2.02884 -0.00005 -0.00049 -0.00018 -0.00067 2.02817 R9 2.03438 0.00015 0.00022 0.00064 0.00087 2.03525 R10 2.48693 -0.00032 0.00009 -0.00085 -0.00076 2.48617 R11 2.84935 -0.00014 -0.00278 -0.00056 -0.00334 2.84601 R12 2.02942 0.00005 0.00143 0.00010 0.00153 2.03095 R13 2.02884 -0.00005 -0.00049 -0.00018 -0.00067 2.02817 R14 2.04859 0.00011 -0.00001 0.00053 0.00051 2.04910 R15 2.05186 -0.00005 0.00145 -0.00035 0.00110 2.05296 A1 2.01678 -0.00033 -0.00195 -0.00270 -0.00467 2.01211 A2 2.08730 0.00001 0.00082 0.00049 0.00129 2.08859 A3 2.17900 0.00032 0.00121 0.00200 0.00318 2.18218 A4 1.92904 -0.00007 -0.00232 -0.00493 -0.00737 1.92167 A5 1.91092 -0.00040 0.00868 -0.00735 0.00146 1.91238 A6 1.95522 -0.00052 -0.01272 -0.00336 -0.01612 1.93910 A7 1.87971 -0.00027 0.00289 -0.00305 -0.00026 1.87945 A8 1.90558 0.00041 -0.00048 0.00543 0.00471 1.91029 A9 1.88124 0.00087 0.00485 0.01372 0.01860 1.89984 A10 2.12643 -0.00008 -0.00020 -0.00086 -0.00107 2.12536 A11 2.12612 0.00005 -0.00048 0.00062 0.00013 2.12625 A12 2.03062 0.00003 0.00068 0.00024 0.00091 2.03154 A13 2.08730 0.00001 0.00082 0.00049 0.00129 2.08859 A14 2.01678 -0.00033 -0.00195 -0.00270 -0.00467 2.01211 A15 2.17900 0.00032 0.00121 0.00200 0.00318 2.18218 A16 2.12643 -0.00008 -0.00020 -0.00086 -0.00107 2.12536 A17 2.12612 0.00005 -0.00048 0.00062 0.00013 2.12625 A18 2.03062 0.00003 0.00068 0.00024 0.00091 2.03154 A19 1.95522 -0.00052 -0.01272 -0.00336 -0.01612 1.93910 A20 1.90558 0.00041 -0.00048 0.00543 0.00471 1.91029 A21 1.88124 0.00087 0.00485 0.01372 0.01860 1.89984 A22 1.92904 -0.00007 -0.00232 -0.00493 -0.00737 1.92167 A23 1.91092 -0.00040 0.00868 -0.00735 0.00146 1.91238 A24 1.87971 -0.00027 0.00289 -0.00305 -0.00026 1.87945 D1 2.79422 0.00033 0.06359 0.09409 0.15761 2.95183 D2 0.72636 0.00094 0.05611 0.10537 0.16148 0.88784 D3 -1.35965 0.00044 0.05224 0.09522 0.14753 -1.21212 D4 -0.36273 0.00019 0.06837 0.07783 0.14613 -0.21660 D5 -2.43059 0.00080 0.06089 0.08911 0.15000 -2.28059 D6 1.76658 0.00030 0.05702 0.07896 0.13606 1.90264 D7 3.13883 0.00003 -0.00768 -0.00242 -0.01010 3.12873 D8 0.00113 0.00004 -0.00289 -0.00211 -0.00500 -0.00388 D9 0.01318 0.00017 -0.01260 0.01448 0.00188 0.01506 D10 -3.12453 0.00018 -0.00781 0.01479 0.00698 -3.11755 D11 -1.28425 -0.00006 -0.03278 0.04526 0.01240 -1.27185 D12 0.85842 -0.00021 -0.04486 0.04055 -0.00438 0.85404 D13 2.89559 0.00018 -0.03904 0.04739 0.00838 2.90398 D14 0.85842 -0.00021 -0.04486 0.04055 -0.00438 0.85404 D15 3.00109 -0.00035 -0.05695 0.03584 -0.02116 2.97993 D16 -1.24492 0.00003 -0.05112 0.04268 -0.00840 -1.25332 D17 2.89559 0.00018 -0.03904 0.04739 0.00838 2.90398 D18 -1.24492 0.00003 -0.05112 0.04268 -0.00840 -1.25332 D19 0.79225 0.00041 -0.04529 0.04952 0.00436 0.79661 D20 3.13883 0.00003 -0.00768 -0.00242 -0.01010 3.12873 D21 0.00113 0.00004 -0.00289 -0.00211 -0.00500 -0.00388 D22 0.01318 0.00017 -0.01260 0.01448 0.00188 0.01506 D23 -3.12453 0.00018 -0.00781 0.01479 0.00698 -3.11755 D24 -1.35965 0.00044 0.05224 0.09522 0.14753 -1.21212 D25 2.79422 0.00033 0.06359 0.09409 0.15761 2.95183 D26 0.72636 0.00094 0.05611 0.10537 0.16148 0.88784 D27 1.76658 0.00030 0.05702 0.07896 0.13606 1.90264 D28 -0.36273 0.00019 0.06837 0.07783 0.14613 -0.21660 D29 -2.43059 0.00080 0.06089 0.08911 0.15000 -2.28059 Item Value Threshold Converged? Maximum Force 0.000939 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.359555 0.001800 NO RMS Displacement 0.107435 0.001200 NO Predicted change in Energy=-5.679443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540724 0.024042 0.253004 2 1 0 -1.814085 -0.073228 1.290192 3 6 0 -0.715713 -1.106352 -0.303536 4 6 0 -1.906609 1.094115 -0.419256 5 1 0 -0.650241 -1.023796 -1.382744 6 1 0 -1.194593 -2.053967 -0.073497 7 1 0 -1.642436 1.231476 -1.451922 8 1 0 -2.477842 1.880543 0.035843 9 6 0 1.540724 0.024038 -0.253004 10 1 0 1.814085 -0.073233 -1.290192 11 6 0 1.906612 1.094111 0.419256 12 6 0 0.715710 -1.106354 0.303536 13 1 0 1.642439 1.231472 1.451921 14 1 0 2.477847 1.880537 -0.035843 15 1 0 0.650238 -1.023798 1.382744 16 1 0 1.194588 -2.053970 0.073497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077008 0.000000 3 C 1.506044 2.194022 0.000000 4 C 1.315623 2.072068 2.504732 0.000000 5 H 2.136960 3.066382 1.084340 2.644299 0.000000 6 H 2.131790 2.483293 1.086378 3.246065 1.752626 7 H 2.091654 3.041530 2.764605 1.074734 2.464850 8 H 2.090920 2.414785 3.484511 1.073262 3.713179 9 C 3.122717 3.694003 2.524251 3.613421 2.678543 10 H 3.694003 4.452190 2.905289 3.995597 2.642922 11 C 3.613421 3.995597 3.498721 3.904325 3.777596 12 C 2.524251 2.905289 1.554834 3.498721 2.171676 13 H 3.609406 3.698102 3.756052 4.014463 4.286950 14 H 4.436092 4.898596 4.380866 4.470897 4.475961 15 H 2.678543 2.642922 2.171676 3.777596 3.056006 16 H 3.439808 3.802078 2.165498 4.446422 2.566182 6 7 8 9 10 6 H 0.000000 7 H 3.590926 0.000000 8 H 4.139933 1.825551 0.000000 9 C 3.439808 3.609406 4.436092 0.000000 10 H 3.802078 3.698102 4.898596 1.077008 0.000000 11 C 4.446422 4.014463 4.470897 1.315623 2.072068 12 C 2.165498 3.756052 4.380866 1.506044 2.194022 13 H 4.601060 4.384370 4.404916 2.091654 3.041530 14 H 5.382244 4.404916 4.956207 2.090920 2.414785 15 H 2.566182 4.286950 4.475961 2.136960 3.066382 16 H 2.393698 4.601060 5.382244 2.131790 2.483293 11 12 13 14 15 11 C 0.000000 12 C 2.504732 0.000000 13 H 1.074734 2.764605 0.000000 14 H 1.073262 3.484511 1.825551 0.000000 15 H 2.644299 1.084340 2.464850 3.713179 0.000000 16 H 3.246065 1.086378 3.590926 4.139933 1.752626 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287436 1.534673 -0.022656 2 1 0 1.330484 1.784744 0.074614 3 6 0 -0.287436 0.722328 1.107736 4 6 0 -0.376465 1.915519 -1.092730 5 1 0 -1.367839 0.681035 1.025180 6 1 0 -0.046733 1.195936 2.055351 7 1 0 -1.414785 1.674532 -1.230090 8 1 0 0.091310 2.476421 -1.879156 9 6 0 -0.287436 -1.534673 -0.022656 10 1 0 -1.330484 -1.784744 0.074614 11 6 0 0.376465 -1.915519 -1.092730 12 6 0 0.287436 -0.722328 1.107736 13 1 0 1.414785 -1.674532 -1.230090 14 1 0 -0.091310 -2.476421 -1.879156 15 1 0 1.367839 -0.681035 1.025180 16 1 0 0.046733 -1.195936 2.055351 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2289299 2.4758624 1.9046785 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 220.6123638154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691050266 A.U. after 12 cycles Convg = 0.4235D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000924848 0.000887100 0.000190731 2 1 -0.000041450 0.000042426 -0.000014181 3 6 -0.000422182 -0.000374686 -0.000117906 4 6 -0.000034477 -0.000434928 -0.000153068 5 1 0.000246436 -0.000433995 -0.000159331 6 1 0.000056887 0.000274717 0.000035238 7 1 -0.000335573 -0.000047577 0.000258409 8 1 -0.000141388 0.000086945 -0.000099753 9 6 0.000924850 0.000887098 -0.000190731 10 1 0.000041450 0.000042426 0.000014181 11 6 0.000034476 -0.000434928 0.000153068 12 6 0.000422181 -0.000374687 0.000117906 13 1 0.000335573 -0.000047578 -0.000258409 14 1 0.000141388 0.000086944 0.000099753 15 1 -0.000246437 -0.000433995 0.000159331 16 1 -0.000056886 0.000274717 -0.000035238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924850 RMS 0.000341703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002461947 RMS 0.000622663 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -6.33D-04 DEPred=-5.68D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 5.22D-01 DXNew= 1.4270D+00 1.5673D+00 Trust test= 1.11D+00 RLast= 5.22D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00166 0.00387 0.00660 0.01726 0.01943 Eigenvalues --- 0.03199 0.03199 0.03218 0.03317 0.04229 Eigenvalues --- 0.04806 0.05438 0.05922 0.09079 0.09876 Eigenvalues --- 0.12654 0.12883 0.15972 0.15997 0.16000 Eigenvalues --- 0.16000 0.16007 0.16011 0.21840 0.21950 Eigenvalues --- 0.22001 0.26605 0.31259 0.31554 0.35307 Eigenvalues --- 0.35432 0.35509 0.35515 0.36438 0.36439 Eigenvalues --- 0.36660 0.36714 0.36754 0.36879 0.44268 Eigenvalues --- 0.62923 0.629761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.80881576D-05. DIIS coeffs: 1.41090 -0.41090 Iteration 1 RMS(Cart)= 0.12992169 RMS(Int)= 0.00658125 Iteration 2 RMS(Cart)= 0.00912645 RMS(Int)= 0.00003330 Iteration 3 RMS(Cart)= 0.00002961 RMS(Int)= 0.00002205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002205 ClnCor: largest displacement from symmetrization is 1.49D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03525 -0.00001 0.00036 0.00010 0.00046 2.03571 R2 2.84601 0.00128 -0.00137 0.00360 0.00223 2.84824 R3 2.48617 -0.00018 -0.00031 -0.00030 -0.00062 2.48555 R4 2.04910 0.00014 0.00021 0.00052 0.00073 2.04984 R5 2.05296 -0.00026 0.00045 0.00004 0.00049 2.05344 R6 2.93821 0.00149 -0.00301 -0.00256 -0.00557 2.93264 R7 2.03095 -0.00034 0.00063 -0.00026 0.00037 2.03132 R8 2.02817 0.00010 -0.00027 0.00003 -0.00024 2.02793 R9 2.03525 -0.00001 0.00036 0.00010 0.00046 2.03571 R10 2.48617 -0.00018 -0.00031 -0.00030 -0.00062 2.48555 R11 2.84601 0.00128 -0.00137 0.00360 0.00223 2.84824 R12 2.03095 -0.00034 0.00063 -0.00026 0.00037 2.03132 R13 2.02817 0.00010 -0.00027 0.00003 -0.00024 2.02793 R14 2.04910 0.00014 0.00021 0.00052 0.00073 2.04984 R15 2.05296 -0.00026 0.00045 0.00004 0.00049 2.05344 A1 2.01211 -0.00001 -0.00192 -0.00087 -0.00283 2.00928 A2 2.08859 -0.00012 0.00053 0.00010 0.00059 2.08917 A3 2.18218 0.00013 0.00131 0.00123 0.00250 2.18468 A4 1.92167 -0.00042 -0.00303 0.00217 -0.00087 1.92080 A5 1.91238 -0.00083 0.00060 -0.00005 0.00059 1.91297 A6 1.93910 0.00246 -0.00662 0.00693 0.00031 1.93941 A7 1.87945 0.00028 -0.00011 -0.00163 -0.00178 1.87767 A8 1.91029 -0.00064 0.00193 -0.00168 0.00019 1.91047 A9 1.89984 -0.00093 0.00764 -0.00611 0.00153 1.90137 A10 2.12536 0.00007 -0.00044 0.00050 0.00005 2.12541 A11 2.12625 0.00010 0.00005 0.00054 0.00059 2.12684 A12 2.03154 -0.00017 0.00038 -0.00097 -0.00061 2.03093 A13 2.08859 -0.00012 0.00053 0.00010 0.00059 2.08917 A14 2.01211 -0.00001 -0.00192 -0.00087 -0.00283 2.00928 A15 2.18218 0.00013 0.00131 0.00123 0.00250 2.18468 A16 2.12536 0.00007 -0.00044 0.00050 0.00005 2.12541 A17 2.12625 0.00010 0.00005 0.00054 0.00059 2.12684 A18 2.03154 -0.00017 0.00038 -0.00097 -0.00061 2.03093 A19 1.93910 0.00246 -0.00662 0.00693 0.00031 1.93941 A20 1.91029 -0.00064 0.00193 -0.00168 0.00019 1.91047 A21 1.89984 -0.00093 0.00764 -0.00611 0.00153 1.90137 A22 1.92167 -0.00042 -0.00303 0.00217 -0.00087 1.92080 A23 1.91238 -0.00083 0.00060 -0.00005 0.00059 1.91297 A24 1.87945 0.00028 -0.00011 -0.00163 -0.00178 1.87767 D1 2.95183 -0.00019 0.06476 0.05645 0.12119 3.07302 D2 0.88784 0.00022 0.06635 0.05717 0.12353 1.01136 D3 -1.21212 0.00036 0.06062 0.06040 0.12104 -1.09108 D4 -0.21660 0.00010 0.06005 0.07632 0.13634 -0.08026 D5 -2.28059 0.00051 0.06164 0.07704 0.13868 -2.14191 D6 1.90264 0.00064 0.05591 0.08027 0.13619 2.03883 D7 3.12873 0.00035 -0.00415 0.01109 0.00694 3.13567 D8 -0.00388 0.00006 -0.00206 0.00248 0.00042 -0.00345 D9 0.01506 0.00005 0.00077 -0.00957 -0.00880 0.00626 D10 -3.11755 -0.00024 0.00287 -0.01818 -0.01532 -3.13287 D11 -1.27185 -0.00044 0.00510 0.06441 0.06949 -1.20235 D12 0.85404 0.00022 -0.00180 0.07054 0.06872 0.92276 D13 2.90398 -0.00034 0.00344 0.06411 0.06757 2.97154 D14 0.85404 0.00022 -0.00180 0.07054 0.06872 0.92276 D15 2.97993 0.00087 -0.00869 0.07667 0.06795 3.04788 D16 -1.25332 0.00031 -0.00345 0.07024 0.06679 -1.18653 D17 2.90398 -0.00034 0.00344 0.06411 0.06757 2.97154 D18 -1.25332 0.00031 -0.00345 0.07024 0.06679 -1.18653 D19 0.79661 -0.00025 0.00179 0.06380 0.06564 0.86225 D20 3.12873 0.00035 -0.00415 0.01109 0.00694 3.13567 D21 -0.00388 0.00006 -0.00206 0.00248 0.00042 -0.00345 D22 0.01506 0.00005 0.00077 -0.00957 -0.00880 0.00626 D23 -3.11755 -0.00024 0.00287 -0.01818 -0.01532 -3.13287 D24 -1.21212 0.00036 0.06062 0.06040 0.12104 -1.09108 D25 2.95183 -0.00019 0.06476 0.05645 0.12119 3.07302 D26 0.88784 0.00022 0.06635 0.05717 0.12353 1.01136 D27 1.90264 0.00064 0.05591 0.08027 0.13619 2.03883 D28 -0.21660 0.00010 0.06005 0.07632 0.13634 -0.08026 D29 -2.28059 0.00051 0.06164 0.07704 0.13868 -2.14191 Item Value Threshold Converged? Maximum Force 0.002462 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.408063 0.001800 NO RMS Displacement 0.128517 0.001200 NO Predicted change in Energy=-2.401618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522665 0.068912 0.231821 2 1 0 -1.686172 0.065110 1.296584 3 6 0 -0.717246 -1.090560 -0.296053 4 6 0 -2.006142 1.050365 -0.498252 5 1 0 -0.661528 -1.042655 -1.378287 6 1 0 -1.207146 -2.024314 -0.033603 7 1 0 -1.858373 1.090330 -1.562224 8 1 0 -2.567389 1.855645 -0.064501 9 6 0 1.522665 0.068908 -0.231821 10 1 0 1.686172 0.065106 -1.296584 11 6 0 2.006145 1.050360 0.498252 12 6 0 0.717243 -1.090562 0.296053 13 1 0 1.858376 1.090325 1.562224 14 1 0 2.567394 1.855639 0.064501 15 1 0 0.661526 -1.042656 1.378287 16 1 0 1.207141 -2.024317 0.033603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077251 0.000000 3 C 1.507224 2.193373 0.000000 4 C 1.315298 2.072328 2.507129 0.000000 5 H 2.137659 3.071152 1.084726 2.638784 0.000000 6 H 2.133447 2.522807 1.086636 3.210598 1.752007 7 H 2.091553 3.041959 2.767967 1.074928 2.452732 8 H 2.090855 2.415597 3.486656 1.073133 3.709243 9 C 3.080422 3.554247 2.523033 3.672428 2.705671 10 H 3.554247 4.254083 2.848341 3.904004 2.597211 11 C 3.672428 3.904004 3.554056 4.134183 3.875382 12 C 2.523033 2.848341 1.551886 3.554056 2.169498 13 H 3.774215 3.699385 3.852698 4.379687 4.421100 14 H 4.466427 4.776698 4.427070 4.677862 4.572492 15 H 2.705671 2.597211 2.169498 3.875382 3.057642 16 H 3.445684 3.785775 2.164219 4.479032 2.539492 6 7 8 9 10 6 H 0.000000 7 H 3.530125 0.000000 8 H 4.111605 1.825264 0.000000 9 C 3.445684 3.774215 4.466427 0.000000 10 H 3.785775 3.699385 4.776698 1.077251 0.000000 11 C 4.479032 4.379687 4.677862 1.315298 2.072328 12 C 2.164219 3.852698 4.427070 1.507224 2.193373 13 H 4.652426 4.855554 4.776960 2.091553 3.041959 14 H 5.413946 4.776960 5.136403 2.090855 2.415597 15 H 2.539492 4.421100 4.572492 2.137659 3.071152 16 H 2.415223 4.652426 5.413946 2.133447 2.522807 11 12 13 14 15 11 C 0.000000 12 C 2.507129 0.000000 13 H 1.074928 2.767967 0.000000 14 H 1.073133 3.486656 1.825264 0.000000 15 H 2.638784 1.084726 2.452732 3.709243 0.000000 16 H 3.210598 1.086636 3.530125 4.111605 1.752007 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640776 1.400591 -0.063850 2 1 0 0.160135 2.121005 -0.060049 3 6 0 -0.640776 0.437600 1.095621 4 6 0 -1.516413 1.404762 -1.045303 5 1 0 -1.515385 -0.202239 1.047715 6 1 0 -0.689813 0.991203 2.029375 7 1 0 -2.325290 0.697945 -1.085268 8 1 0 -1.461289 2.111941 -1.850582 9 6 0 0.640776 -1.400591 -0.063850 10 1 0 -0.160135 -2.121005 -0.060049 11 6 0 1.516413 -1.404762 -1.045303 12 6 0 0.640776 -0.437600 1.095621 13 1 0 2.325290 -0.697945 -1.085268 14 1 0 1.461289 -2.111941 -1.850582 15 1 0 1.515385 0.202239 1.047715 16 1 0 0.689813 -0.991203 2.029375 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4298909 2.3410405 1.8535033 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 219.8121952175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691428736 A.U. after 13 cycles Convg = 0.1958D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001201699 -0.000188169 0.000431365 2 1 -0.000038414 0.000164460 -0.000171764 3 6 -0.000191017 0.000287473 -0.000204460 4 6 -0.000207765 -0.000452561 -0.000623680 5 1 -0.000022135 -0.000317332 -0.000082757 6 1 0.000082409 0.000244216 0.000349540 7 1 -0.000131064 0.000102944 0.000306561 8 1 0.000019326 0.000158970 0.000011999 9 6 0.001201698 -0.000188172 -0.000431365 10 1 0.000038415 0.000164460 0.000171764 11 6 0.000207764 -0.000452561 0.000623680 12 6 0.000191018 0.000287473 0.000204460 13 1 0.000131064 0.000102943 -0.000306561 14 1 -0.000019325 0.000158970 -0.000011999 15 1 0.000022134 -0.000317332 0.000082757 16 1 -0.000082409 0.000244216 -0.000349540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201699 RMS 0.000351525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003083092 RMS 0.000701207 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -3.78D-04 DEPred=-2.40D-04 R= 1.58D+00 SS= 1.41D+00 RLast= 4.94D-01 DXNew= 2.4000D+00 1.4819D+00 Trust test= 1.58D+00 RLast= 4.94D-01 DXMaxT set to 1.48D+00 Eigenvalues --- 0.00071 0.00403 0.00660 0.01727 0.01991 Eigenvalues --- 0.03199 0.03199 0.03310 0.03344 0.04223 Eigenvalues --- 0.04782 0.05432 0.05830 0.09088 0.09899 Eigenvalues --- 0.12659 0.12926 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16038 0.21946 0.22000 Eigenvalues --- 0.22211 0.26493 0.31554 0.31739 0.35230 Eigenvalues --- 0.35432 0.35514 0.35515 0.36439 0.36460 Eigenvalues --- 0.36599 0.36714 0.36739 0.36879 0.39827 Eigenvalues --- 0.62923 0.630521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.05796203D-05. DIIS coeffs: 2.60744 -1.81850 0.21107 Iteration 1 RMS(Cart)= 0.22331217 RMS(Int)= 0.02347356 Iteration 2 RMS(Cart)= 0.03830661 RMS(Int)= 0.00042633 Iteration 3 RMS(Cart)= 0.00088986 RMS(Int)= 0.00003852 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00003852 ClnCor: largest displacement from symmetrization is 2.63D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03571 -0.00016 0.00055 -0.00091 -0.00035 2.03535 R2 2.84824 0.00065 0.00429 -0.00188 0.00241 2.85065 R3 2.48555 0.00014 -0.00083 0.00091 0.00008 2.48564 R4 2.04984 0.00007 0.00107 0.00005 0.00112 2.05095 R5 2.05344 -0.00016 0.00055 0.00066 0.00122 2.05466 R6 2.93264 0.00156 -0.00741 -0.00054 -0.00795 2.92469 R7 2.03132 -0.00032 0.00027 -0.00009 0.00018 2.03149 R8 2.02793 0.00011 -0.00025 0.00012 -0.00013 2.02780 R9 2.03571 -0.00016 0.00055 -0.00091 -0.00035 2.03535 R10 2.48555 0.00014 -0.00083 0.00091 0.00008 2.48564 R11 2.84824 0.00065 0.00429 -0.00188 0.00241 2.85065 R12 2.03132 -0.00032 0.00027 -0.00009 0.00018 2.03149 R13 2.02793 0.00011 -0.00025 0.00012 -0.00013 2.02780 R14 2.04984 0.00007 0.00107 0.00005 0.00112 2.05095 R15 2.05344 -0.00016 0.00055 0.00066 0.00122 2.05466 A1 2.00928 0.00034 -0.00357 0.00320 -0.00048 2.00880 A2 2.08917 -0.00001 0.00067 0.00070 0.00127 2.09044 A3 2.18468 -0.00033 0.00334 -0.00399 -0.00075 2.18393 A4 1.92080 -0.00077 0.00015 -0.00391 -0.00383 1.91696 A5 1.91297 -0.00104 0.00065 -0.00622 -0.00557 1.90740 A6 1.93941 0.00308 0.00389 0.01330 0.01718 1.95659 A7 1.87767 0.00044 -0.00280 0.00043 -0.00237 1.87530 A8 1.91047 -0.00063 -0.00069 0.00311 0.00241 1.91288 A9 1.90137 -0.00118 -0.00147 -0.00717 -0.00861 1.89276 A10 2.12541 0.00016 0.00031 0.00170 0.00198 2.12739 A11 2.12684 -0.00003 0.00091 -0.00140 -0.00051 2.12633 A12 2.03093 -0.00013 -0.00117 -0.00034 -0.00153 2.02940 A13 2.08917 -0.00001 0.00067 0.00070 0.00127 2.09044 A14 2.00928 0.00034 -0.00357 0.00320 -0.00048 2.00880 A15 2.18468 -0.00033 0.00334 -0.00399 -0.00075 2.18393 A16 2.12541 0.00016 0.00031 0.00170 0.00198 2.12739 A17 2.12684 -0.00003 0.00091 -0.00140 -0.00051 2.12633 A18 2.03093 -0.00013 -0.00117 -0.00034 -0.00153 2.02940 A19 1.93941 0.00308 0.00389 0.01330 0.01718 1.95659 A20 1.91047 -0.00063 -0.00069 0.00311 0.00241 1.91288 A21 1.90137 -0.00118 -0.00147 -0.00717 -0.00861 1.89276 A22 1.92080 -0.00077 0.00015 -0.00391 -0.00383 1.91696 A23 1.91297 -0.00104 0.00065 -0.00622 -0.00557 1.90740 A24 1.87767 0.00044 -0.00280 0.00043 -0.00237 1.87530 D1 3.07302 -0.00033 0.16154 0.04474 0.20631 -3.00385 D2 1.01136 0.00022 0.16448 0.05031 0.21479 1.22615 D3 -1.09108 0.00040 0.16342 0.05484 0.21827 -0.87281 D4 -0.08026 -0.00021 0.18831 0.03591 0.22424 0.14398 D5 -2.14191 0.00034 0.19125 0.04149 0.23271 -1.90920 D6 2.03883 0.00052 0.19019 0.04602 0.23619 2.27502 D7 3.13567 0.00008 0.01329 -0.01816 -0.00485 3.13082 D8 -0.00345 0.00015 0.00174 0.00371 0.00546 0.00201 D9 0.00626 -0.00005 -0.01455 -0.00897 -0.02354 -0.01728 D10 -3.13287 0.00002 -0.02610 0.01289 -0.01323 3.13709 D11 -1.20235 -0.00044 0.10909 0.04936 0.15840 -1.04396 D12 0.92276 0.00019 0.11139 0.05525 0.16664 1.08940 D13 2.97154 -0.00032 0.10684 0.05341 0.16022 3.13176 D14 0.92276 0.00019 0.11139 0.05525 0.16664 1.08940 D15 3.04788 0.00081 0.11369 0.06114 0.17489 -3.06042 D16 -1.18653 0.00031 0.10914 0.05930 0.16847 -1.01806 D17 2.97154 -0.00032 0.10684 0.05341 0.16022 3.13176 D18 -1.18653 0.00031 0.10914 0.05930 0.16847 -1.01806 D19 0.86225 -0.00019 0.10459 0.05746 0.16205 1.02430 D20 3.13567 0.00008 0.01329 -0.01816 -0.00485 3.13082 D21 -0.00345 0.00015 0.00174 0.00371 0.00546 0.00201 D22 0.00626 -0.00005 -0.01455 -0.00897 -0.02354 -0.01728 D23 -3.13287 0.00002 -0.02610 0.01289 -0.01323 3.13709 D24 -1.09108 0.00040 0.16342 0.05484 0.21827 -0.87281 D25 3.07302 -0.00033 0.16154 0.04474 0.20631 -3.00385 D26 1.01136 0.00022 0.16448 0.05031 0.21479 1.22615 D27 2.03883 0.00052 0.19019 0.04602 0.23619 2.27502 D28 -0.08026 -0.00021 0.18831 0.03591 0.22424 0.14398 D29 -2.14191 0.00034 0.19125 0.04149 0.23271 -1.90920 Item Value Threshold Converged? Maximum Force 0.003083 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.715034 0.001800 NO RMS Displacement 0.240485 0.001200 NO Predicted change in Energy=-3.121932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502568 0.161758 0.165660 2 1 0 -1.473685 0.360512 1.223832 3 6 0 -0.721671 -1.049752 -0.279322 4 6 0 -2.192485 0.951229 -0.628616 5 1 0 -0.692455 -1.091237 -1.363451 6 1 0 -1.224967 -1.948826 0.067864 7 1 0 -2.236753 0.790324 -1.690604 8 1 0 -2.733250 1.798826 -0.253623 9 6 0 1.502569 0.161755 -0.165660 10 1 0 1.473686 0.360508 -1.223832 11 6 0 2.192487 0.951224 0.628616 12 6 0 0.721669 -1.049754 0.279322 13 1 0 2.236755 0.790319 1.690604 14 1 0 2.733254 1.798819 0.253623 15 1 0 0.692452 -1.091239 1.363452 16 1 0 1.224962 -1.948829 -0.067864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077063 0.000000 3 C 1.508498 2.194047 0.000000 4 C 1.315342 2.072965 2.507833 0.000000 5 H 2.136461 3.067887 1.085317 2.638511 0.000000 6 H 2.131008 2.594449 1.087280 3.135522 1.751483 7 H 2.092807 3.043181 2.770031 1.075021 2.456046 8 H 2.090542 2.416221 3.487335 1.073064 3.707968 9 C 3.023346 3.290635 2.535333 3.806707 2.796930 10 H 3.290635 3.831195 2.774983 3.760856 2.611364 11 C 3.806707 3.760856 3.649736 4.561645 4.057446 12 C 2.535333 2.774983 1.547680 3.649736 2.167987 13 H 4.086941 3.764303 4.002344 5.002284 4.631175 14 H 4.542015 4.550645 4.509423 5.075397 4.764749 15 H 2.796930 2.611364 2.167987 4.057446 3.058425 16 H 3.456665 3.779448 2.154631 4.517048 2.467893 6 7 8 9 10 6 H 0.000000 7 H 3.408646 0.000000 8 H 4.052551 1.824418 0.000000 9 C 3.456665 4.086941 4.542015 0.000000 10 H 3.779448 3.764303 4.550645 1.077063 0.000000 11 C 4.517048 5.002284 5.075397 1.315342 2.072965 12 C 2.154631 4.002344 4.509423 1.508498 2.194047 13 H 4.703161 5.607571 5.431211 2.092807 3.043181 14 H 5.454069 5.431211 5.489988 2.090542 2.416221 15 H 2.467893 4.631175 4.764749 2.136461 3.067887 16 H 2.453685 4.703161 5.454069 2.131008 2.594449 11 12 13 14 15 11 C 0.000000 12 C 2.507833 0.000000 13 H 1.075021 2.770031 0.000000 14 H 1.073064 3.487335 1.824418 0.000000 15 H 2.638511 1.085317 2.456046 3.707968 0.000000 16 H 3.135522 1.087280 3.408646 4.052551 1.751483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242127 1.492156 -0.149193 2 1 0 1.297446 1.409307 -0.347946 3 6 0 -0.242127 0.734985 1.062317 4 6 0 -0.515904 2.221710 -0.938663 5 1 0 -1.326336 0.761134 1.103802 6 1 0 0.130291 1.219905 1.961392 7 1 0 -1.574250 2.320119 -0.777757 8 1 0 -0.113802 2.742634 -1.786259 9 6 0 -0.242127 -1.492156 -0.149193 10 1 0 -1.297446 -1.409307 -0.347946 11 6 0 0.515904 -2.221710 -0.938663 12 6 0 0.242127 -0.734985 1.062317 13 1 0 1.574250 -2.320119 -0.777757 14 1 0 0.113802 -2.742634 -1.786259 15 1 0 1.326336 -0.761134 1.103802 16 1 0 -0.130291 -1.219905 1.961392 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0260658 2.1036027 1.7419902 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3670583605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691474874 A.U. after 13 cycles Convg = 0.2511D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000021942 -0.000456036 0.001752851 2 1 -0.000483152 0.000171746 -0.000214251 3 6 -0.000608617 -0.000060625 -0.001039242 4 6 0.000815756 0.000698631 -0.000894715 5 1 -0.000056649 -0.000172401 0.000146990 6 1 0.000160650 0.000049503 -0.000108048 7 1 -0.000168996 -0.000135896 0.000249235 8 1 -0.000330312 -0.000094920 0.000124223 9 6 -0.000021943 -0.000456036 -0.001752851 10 1 0.000483152 0.000171744 0.000214251 11 6 -0.000815754 0.000698633 0.000894715 12 6 0.000608617 -0.000060626 0.001039242 13 1 0.000168995 -0.000135897 -0.000249235 14 1 0.000330311 -0.000094921 -0.000124223 15 1 0.000056648 -0.000172401 -0.000146990 16 1 -0.000160649 0.000049503 0.000108048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752851 RMS 0.000552838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000800240 RMS 0.000287824 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -4.61D-05 DEPred=-3.12D-04 R= 1.48D-01 Trust test= 1.48D-01 RLast= 9.17D-01 DXMaxT set to 1.48D+00 Eigenvalues --- 0.00159 0.00399 0.00660 0.01728 0.01991 Eigenvalues --- 0.03199 0.03200 0.03317 0.03379 0.04118 Eigenvalues --- 0.04711 0.05413 0.05737 0.09241 0.10042 Eigenvalues --- 0.12767 0.13045 0.15978 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16040 0.21830 0.21963 Eigenvalues --- 0.22000 0.26252 0.31554 0.31775 0.34956 Eigenvalues --- 0.35432 0.35515 0.35515 0.36343 0.36439 Eigenvalues --- 0.36480 0.36714 0.36719 0.36879 0.37578 Eigenvalues --- 0.62923 0.630611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.99678879D-05. DIIS coeffs: 0.52142 0.37470 -0.10038 0.20427 EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -231.691050266245 Crem=-0.415D-02 En-DIIS coeffs: 0.60623 0.01550 -0.00415 0.38242 Iteration 1 RMS(Cart)= 0.16403389 RMS(Int)= 0.01098196 Iteration 2 RMS(Cart)= 0.01604703 RMS(Int)= 0.00008934 Iteration 3 RMS(Cart)= 0.00013986 RMS(Int)= 0.00000902 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000902 ClnCor: largest displacement from symmetrization is 3.08D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03535 -0.00019 -0.00037 -0.00018 -0.00054 2.03481 R2 2.85065 0.00052 -0.00052 0.00075 0.00023 2.85088 R3 2.48564 0.00043 0.00049 0.00022 0.00072 2.48635 R4 2.05095 -0.00014 -0.00091 -0.00005 -0.00096 2.04999 R5 2.05466 -0.00015 -0.00108 -0.00021 -0.00129 2.05337 R6 2.92469 0.00060 0.00804 0.00127 0.00931 2.93400 R7 2.03149 -0.00022 -0.00079 -0.00027 -0.00107 2.03043 R8 2.02780 0.00013 0.00040 0.00016 0.00056 2.02836 R9 2.03535 -0.00019 -0.00037 -0.00018 -0.00054 2.03481 R10 2.48564 0.00043 0.00049 0.00022 0.00072 2.48635 R11 2.85065 0.00052 -0.00052 0.00075 0.00023 2.85088 R12 2.03149 -0.00022 -0.00079 -0.00027 -0.00107 2.03043 R13 2.02780 0.00013 0.00040 0.00016 0.00056 2.02836 R14 2.05095 -0.00014 -0.00091 -0.00005 -0.00096 2.04999 R15 2.05466 -0.00015 -0.00108 -0.00021 -0.00129 2.05337 A1 2.00880 0.00080 0.00305 0.00224 0.00529 2.01409 A2 2.09044 -0.00011 -0.00121 -0.00028 -0.00149 2.08895 A3 2.18393 -0.00069 -0.00186 -0.00194 -0.00380 2.18013 A4 1.91696 0.00032 0.00466 0.00005 0.00471 1.92167 A5 1.90740 -0.00003 0.00141 -0.00130 0.00013 1.90753 A6 1.95659 -0.00028 -0.00071 -0.00276 -0.00347 1.95311 A7 1.87530 -0.00011 0.00170 -0.00122 0.00052 1.87582 A8 1.91288 -0.00008 -0.00282 0.00090 -0.00191 1.91097 A9 1.89276 0.00018 -0.00430 0.00442 0.00013 1.89288 A10 2.12739 -0.00002 -0.00039 -0.00020 -0.00060 2.12679 A11 2.12633 -0.00002 -0.00007 0.00009 0.00001 2.12634 A12 2.02940 0.00005 0.00048 0.00019 0.00066 2.03006 A13 2.09044 -0.00011 -0.00121 -0.00028 -0.00149 2.08895 A14 2.00880 0.00080 0.00305 0.00224 0.00529 2.01409 A15 2.18393 -0.00069 -0.00186 -0.00194 -0.00380 2.18013 A16 2.12739 -0.00002 -0.00039 -0.00020 -0.00060 2.12679 A17 2.12633 -0.00002 -0.00007 0.00009 0.00001 2.12634 A18 2.02940 0.00005 0.00048 0.00019 0.00066 2.03006 A19 1.95659 -0.00028 -0.00071 -0.00276 -0.00347 1.95311 A20 1.91288 -0.00008 -0.00282 0.00090 -0.00191 1.91097 A21 1.89276 0.00018 -0.00430 0.00442 0.00013 1.89288 A22 1.91696 0.00032 0.00466 0.00005 0.00471 1.92167 A23 1.90740 -0.00003 0.00141 -0.00130 0.00013 1.90753 A24 1.87530 -0.00011 0.00170 -0.00122 0.00052 1.87582 D1 -3.00385 -0.00017 -0.18736 0.02317 -0.16419 3.11514 D2 1.22615 -0.00021 -0.19306 0.02539 -0.16766 1.05849 D3 -0.87281 -0.00023 -0.18815 0.02248 -0.16568 -1.03849 D4 0.14398 -0.00019 -0.19576 0.01797 -0.17779 -0.03381 D5 -1.90920 -0.00023 -0.20146 0.02019 -0.18126 -2.09046 D6 2.27502 -0.00026 -0.19655 0.01728 -0.17928 2.09574 D7 3.13082 0.00020 0.00315 0.00127 0.00442 3.13524 D8 0.00201 -0.00031 -0.00040 -0.00703 -0.00742 -0.00542 D9 -0.01728 0.00023 0.01188 0.00670 0.01858 0.00130 D10 3.13709 -0.00028 0.00833 -0.00159 0.00674 -3.13935 D11 -1.04396 -0.00032 -0.09340 -0.01951 -0.11292 -1.15688 D12 1.08940 -0.00015 -0.08994 -0.02068 -0.11062 0.97879 D13 3.13176 -0.00022 -0.09185 -0.01912 -0.11098 3.02078 D14 1.08940 -0.00015 -0.08994 -0.02068 -0.11062 0.97879 D15 -3.06042 0.00001 -0.08648 -0.02185 -0.10831 3.11445 D16 -1.01806 -0.00005 -0.08839 -0.02029 -0.10868 -1.12674 D17 3.13176 -0.00022 -0.09185 -0.01912 -0.11098 3.02078 D18 -1.01806 -0.00005 -0.08839 -0.02029 -0.10868 -1.12674 D19 1.02430 -0.00012 -0.09031 -0.01873 -0.10905 0.91525 D20 3.13082 0.00020 0.00315 0.00127 0.00442 3.13524 D21 0.00201 -0.00031 -0.00040 -0.00703 -0.00742 -0.00542 D22 -0.01728 0.00023 0.01188 0.00670 0.01858 0.00130 D23 3.13709 -0.00028 0.00833 -0.00159 0.00674 -3.13935 D24 -0.87281 -0.00023 -0.18815 0.02248 -0.16568 -1.03849 D25 -3.00385 -0.00017 -0.18736 0.02317 -0.16419 3.11514 D26 1.22615 -0.00021 -0.19306 0.02539 -0.16766 1.05849 D27 2.27502 -0.00026 -0.19655 0.01728 -0.17928 2.09574 D28 0.14398 -0.00019 -0.19576 0.01797 -0.17779 -0.03381 D29 -1.90920 -0.00023 -0.20146 0.02019 -0.18126 -2.09046 Item Value Threshold Converged? Maximum Force 0.000800 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.507066 0.001800 NO RMS Displacement 0.169043 0.001200 NO Predicted change in Energy=-2.184462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526713 0.095887 0.219089 2 1 0 -1.642318 0.150673 1.288237 3 6 0 -0.721893 -1.076109 -0.285516 4 6 0 -2.066858 1.022415 -0.543086 5 1 0 -0.682392 -1.062231 -1.369517 6 1 0 -1.209234 -2.000771 0.011453 7 1 0 -1.968425 1.005059 -1.612884 8 1 0 -2.629535 1.837910 -0.130207 9 6 0 1.526713 0.095883 -0.219089 10 1 0 1.642318 0.150669 -1.288237 11 6 0 2.066860 1.022410 0.543086 12 6 0 0.721890 -1.076111 0.285516 13 1 0 1.968428 1.005054 1.612884 14 1 0 2.629540 1.837904 0.130207 15 1 0 0.682389 -1.062232 1.369517 16 1 0 1.209229 -2.000774 -0.011453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076775 0.000000 3 C 1.508621 2.197470 0.000000 4 C 1.315721 2.072176 2.505808 0.000000 5 H 2.139575 3.075101 1.084808 2.635428 0.000000 6 H 2.130700 2.538986 1.086597 3.191032 1.750857 7 H 2.092326 3.041846 2.765323 1.074457 2.446793 8 H 2.091141 2.415233 3.486363 1.073363 3.706490 9 C 3.084706 3.509671 2.536574 3.725210 2.746790 10 H 3.509671 4.174572 2.846037 3.882419 2.623358 11 C 3.725210 3.882419 3.587131 4.274037 3.944891 12 C 2.536574 2.846037 1.552606 3.587131 2.170561 13 H 3.871080 3.724627 3.895252 4.575155 4.493910 14 H 4.507434 4.736723 4.460537 4.813989 4.650681 15 H 2.746790 2.623358 2.170561 3.944891 3.060217 16 H 3.454637 3.801216 2.158553 4.489438 2.510664 6 7 8 9 10 6 H 0.000000 7 H 3.499980 0.000000 8 H 4.095460 1.824565 0.000000 9 C 3.454637 3.871080 4.507434 0.000000 10 H 3.801216 3.724627 4.736723 1.076775 0.000000 11 C 4.489438 4.575155 4.813989 1.315721 2.072176 12 C 2.158553 3.895252 4.460537 1.508621 2.197470 13 H 4.658015 5.089636 4.987312 2.092326 3.041846 14 H 5.430075 4.987312 5.265518 2.091141 2.415233 15 H 2.510664 4.493910 4.650681 2.139575 3.075101 16 H 2.418572 4.658015 5.430075 2.130700 2.538986 11 12 13 14 15 11 C 0.000000 12 C 2.505808 0.000000 13 H 1.074457 2.765323 0.000000 14 H 1.073363 3.486363 1.824565 0.000000 15 H 2.635428 1.084808 2.446793 3.706490 0.000000 16 H 3.191032 1.086597 3.499980 4.095460 1.750857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264075 1.519578 -0.087896 2 1 0 1.336171 1.603561 -0.142682 3 6 0 -0.264075 0.730007 1.084099 4 6 0 -0.481817 2.081994 -1.014423 5 1 0 -1.348769 0.722533 1.070221 6 1 0 0.047155 1.208366 2.008762 7 1 0 -1.554055 2.015195 -0.997067 8 1 0 -0.052503 2.632236 -1.829917 9 6 0 -0.264075 -1.519578 -0.087896 10 1 0 -1.336171 -1.603561 -0.142682 11 6 0 0.481817 -2.081994 -1.014423 12 6 0 0.264075 -0.730007 1.084099 13 1 0 1.554055 -2.015195 -0.997067 14 1 0 0.052503 -2.632236 -1.829917 15 1 0 1.348769 -0.722533 1.070221 16 1 0 -0.047155 -1.208366 2.008762 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5851407 2.2497918 1.8127085 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 219.0736394966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691615619 A.U. after 12 cycles Convg = 0.6316D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000384523 0.000236230 -0.000759774 2 1 0.000040491 -0.000172215 0.000048361 3 6 0.000137129 0.000146413 0.000401102 4 6 -0.000385138 -0.000271837 0.000255152 5 1 -0.000061732 0.000154891 -0.000014648 6 1 -0.000003868 -0.000144586 0.000073001 7 1 0.000004049 0.000005516 -0.000039137 8 1 0.000091160 0.000045588 -0.000041884 9 6 -0.000384523 0.000236231 0.000759774 10 1 -0.000040491 -0.000172215 -0.000048361 11 6 0.000385138 -0.000271838 -0.000255152 12 6 -0.000137129 0.000146413 -0.000401102 13 1 -0.000004049 0.000005516 0.000039137 14 1 -0.000091160 0.000045588 0.000041884 15 1 0.000061732 0.000154891 0.000014648 16 1 0.000003868 -0.000144586 -0.000073001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759774 RMS 0.000239008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000427580 RMS 0.000164559 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.41D-04 DEPred=-2.18D-04 R= 6.44D-01 SS= 1.41D+00 RLast= 6.85D-01 DXNew= 2.4922D+00 2.0535D+00 Trust test= 6.44D-01 RLast= 6.85D-01 DXMaxT set to 2.05D+00 Eigenvalues --- 0.00174 0.00402 0.00660 0.01724 0.02027 Eigenvalues --- 0.03199 0.03199 0.03325 0.03367 0.04139 Eigenvalues --- 0.04676 0.05425 0.05695 0.09203 0.10031 Eigenvalues --- 0.12745 0.12957 0.15917 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16047 0.20701 0.21960 Eigenvalues --- 0.22000 0.25522 0.31421 0.31554 0.34083 Eigenvalues --- 0.35432 0.35504 0.35515 0.36145 0.36439 Eigenvalues --- 0.36516 0.36709 0.36714 0.36879 0.37116 Eigenvalues --- 0.62923 0.629961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.87748624D-06. DIIS coeffs: 0.72650 0.28087 0.09818 -0.13872 0.03318 Iteration 1 RMS(Cart)= 0.05943009 RMS(Int)= 0.00134911 Iteration 2 RMS(Cart)= 0.00187735 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 ClnCor: largest displacement from symmetrization is 1.92D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03481 0.00003 0.00017 -0.00012 0.00004 2.03485 R2 2.85088 -0.00037 0.00030 -0.00079 -0.00049 2.85039 R3 2.48635 -0.00014 -0.00023 0.00010 -0.00014 2.48621 R4 2.04999 0.00001 0.00033 -0.00011 0.00022 2.05021 R5 2.05337 0.00014 0.00038 0.00023 0.00060 2.05397 R6 2.93400 -0.00016 -0.00295 -0.00003 -0.00298 2.93102 R7 2.03043 0.00004 0.00028 -0.00006 0.00022 2.03065 R8 2.02836 -0.00003 -0.00016 0.00005 -0.00011 2.02825 R9 2.03481 0.00003 0.00017 -0.00012 0.00004 2.03485 R10 2.48635 -0.00014 -0.00023 0.00010 -0.00014 2.48621 R11 2.85088 -0.00037 0.00030 -0.00079 -0.00049 2.85039 R12 2.03043 0.00004 0.00028 -0.00006 0.00022 2.03065 R13 2.02836 -0.00003 -0.00016 0.00005 -0.00011 2.02825 R14 2.04999 0.00001 0.00033 -0.00011 0.00022 2.05021 R15 2.05337 0.00014 0.00038 0.00023 0.00060 2.05397 A1 2.01409 -0.00033 -0.00159 0.00025 -0.00136 2.01273 A2 2.08895 0.00002 0.00044 0.00007 0.00049 2.08944 A3 2.18013 0.00031 0.00119 -0.00030 0.00088 2.18101 A4 1.92167 -0.00030 -0.00116 -0.00107 -0.00223 1.91944 A5 1.90753 -0.00002 -0.00006 0.00007 0.00001 1.90755 A6 1.95311 0.00043 0.00164 0.00038 0.00202 1.95514 A7 1.87582 0.00010 -0.00034 0.00020 -0.00014 1.87568 A8 1.91097 0.00006 0.00040 0.00076 0.00116 1.91213 A9 1.89288 -0.00028 -0.00055 -0.00034 -0.00089 1.89199 A10 2.12679 -0.00002 0.00022 -0.00012 0.00011 2.12690 A11 2.12634 0.00005 0.00005 0.00012 0.00017 2.12651 A12 2.03006 -0.00003 -0.00029 0.00000 -0.00028 2.02978 A13 2.08895 0.00002 0.00044 0.00007 0.00049 2.08944 A14 2.01409 -0.00033 -0.00159 0.00025 -0.00136 2.01273 A15 2.18013 0.00031 0.00119 -0.00030 0.00088 2.18101 A16 2.12679 -0.00002 0.00022 -0.00012 0.00011 2.12690 A17 2.12634 0.00005 0.00005 0.00012 0.00017 2.12651 A18 2.03006 -0.00003 -0.00029 0.00000 -0.00028 2.02978 A19 1.95311 0.00043 0.00164 0.00038 0.00202 1.95514 A20 1.91097 0.00006 0.00040 0.00076 0.00116 1.91213 A21 1.89288 -0.00028 -0.00055 -0.00034 -0.00089 1.89199 A22 1.92167 -0.00030 -0.00116 -0.00107 -0.00223 1.91944 A23 1.90753 -0.00002 -0.00006 0.00007 0.00001 1.90755 A24 1.87582 0.00010 -0.00034 0.00020 -0.00014 1.87568 D1 3.11514 -0.00004 0.05399 -0.00065 0.05334 -3.11470 D2 1.05849 0.00003 0.05512 -0.00031 0.05481 1.11331 D3 -1.03849 0.00012 0.05480 -0.00017 0.05463 -0.98387 D4 -0.03381 0.00009 0.05982 0.00133 0.06115 0.02734 D5 -2.09046 0.00016 0.06095 0.00167 0.06262 -2.02784 D6 2.09574 0.00025 0.06063 0.00180 0.06244 2.15817 D7 3.13524 0.00006 -0.00018 0.00203 0.00185 3.13709 D8 -0.00542 0.00015 0.00228 0.00118 0.00345 -0.00196 D9 0.00130 -0.00007 -0.00625 -0.00003 -0.00627 -0.00497 D10 -3.13935 0.00002 -0.00379 -0.00088 -0.00467 3.13916 D11 -1.15688 0.00010 0.03897 -0.00381 0.03516 -1.12171 D12 0.97879 0.00005 0.03888 -0.00438 0.03450 1.01329 D13 3.02078 0.00004 0.03839 -0.00391 0.03447 3.05525 D14 0.97879 0.00005 0.03888 -0.00438 0.03450 1.01329 D15 3.11445 0.00000 0.03879 -0.00495 0.03384 -3.13490 D16 -1.12674 -0.00001 0.03829 -0.00448 0.03381 -1.09293 D17 3.02078 0.00004 0.03839 -0.00391 0.03447 3.05525 D18 -1.12674 -0.00001 0.03829 -0.00448 0.03381 -1.09293 D19 0.91525 -0.00002 0.03780 -0.00402 0.03378 0.94904 D20 3.13524 0.00006 -0.00018 0.00203 0.00185 3.13709 D21 -0.00542 0.00015 0.00228 0.00118 0.00345 -0.00196 D22 0.00130 -0.00007 -0.00625 -0.00003 -0.00627 -0.00497 D23 -3.13935 0.00002 -0.00379 -0.00088 -0.00467 3.13916 D24 -1.03849 0.00012 0.05480 -0.00017 0.05463 -0.98387 D25 3.11514 -0.00004 0.05399 -0.00065 0.05334 -3.11470 D26 1.05849 0.00003 0.05512 -0.00031 0.05481 1.11331 D27 2.09574 0.00025 0.06063 0.00180 0.06244 2.15817 D28 -0.03381 0.00009 0.05982 0.00133 0.06115 0.02734 D29 -2.09046 0.00016 0.06095 0.00167 0.06262 -2.02784 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.182591 0.001800 NO RMS Displacement 0.059001 0.001200 NO Predicted change in Energy=-3.997280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519989 0.118397 0.203285 2 1 0 -1.587917 0.219988 1.273126 3 6 0 -0.722070 -1.065703 -0.282917 4 6 0 -2.113833 0.997916 -0.574353 5 1 0 -0.687260 -1.069125 -1.367280 6 1 0 -1.213472 -1.983083 0.030651 7 1 0 -2.065048 0.932050 -1.645796 8 1 0 -2.672022 1.822393 -0.173550 9 6 0 1.519989 0.118393 -0.203285 10 1 0 1.587918 0.219984 -1.273126 11 6 0 2.113835 0.997911 0.574353 12 6 0 0.722067 -1.065704 0.282917 13 1 0 2.065051 0.932045 1.645796 14 1 0 2.672027 1.822386 0.173550 15 1 0 0.687257 -1.069126 1.367280 16 1 0 1.213467 -1.983086 -0.030651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076798 0.000000 3 C 1.508363 2.196352 0.000000 4 C 1.315647 2.072423 2.506085 0.000000 5 H 2.137830 3.073229 1.084927 2.633724 0.000000 6 H 2.130721 2.556849 1.086917 3.172228 1.751122 7 H 2.092420 3.042168 2.766233 1.074573 2.445521 8 H 2.091122 2.415752 3.486455 1.073304 3.704746 9 C 3.067045 3.442266 2.536779 3.757115 2.763517 10 H 3.442266 4.070544 2.823039 3.846611 2.616697 11 C 3.757115 3.846611 3.610508 4.380948 3.986064 12 C 2.536779 2.823039 1.551031 3.610508 2.170107 13 H 3.949097 3.740332 3.934332 4.732490 4.545164 14 H 4.525202 4.682293 4.479878 4.913610 4.692526 15 H 2.763517 2.616697 2.170107 3.986064 3.060574 16 H 3.455826 3.794881 2.156742 4.500323 2.496931 6 7 8 9 10 6 H 0.000000 7 H 3.468955 0.000000 8 H 4.080528 1.824455 0.000000 9 C 3.455826 3.949097 4.525202 0.000000 10 H 3.794881 3.740332 4.682293 1.076798 0.000000 11 C 4.500323 4.732490 4.913610 1.315647 2.072423 12 C 2.156742 3.934332 4.479878 1.508363 2.196352 13 H 4.674973 5.281315 5.151951 2.092420 3.042168 14 H 5.440507 5.151951 5.355309 2.091122 2.415752 15 H 2.496931 4.545164 4.692526 2.137830 3.073229 16 H 2.427714 4.674973 5.440507 2.130721 2.556849 11 12 13 14 15 11 C 0.000000 12 C 2.506085 0.000000 13 H 1.074573 2.766233 0.000000 14 H 1.073304 3.486455 1.824455 0.000000 15 H 2.633724 1.084927 2.445521 3.704746 0.000000 16 H 3.172228 1.086917 3.468955 4.080528 1.751122 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257109 1.511815 -0.108576 2 1 0 1.328686 1.541728 -0.210167 3 6 0 -0.257109 0.731655 1.075523 4 6 0 -0.498961 2.132888 -0.988094 5 1 0 -1.342024 0.735357 1.078945 6 1 0 0.073703 1.211617 1.992904 7 1 0 -1.571460 2.122165 -0.922228 8 1 0 -0.078598 2.676501 -1.812570 9 6 0 -0.257109 -1.511815 -0.108576 10 1 0 -1.328686 -1.541728 -0.210167 11 6 0 0.498961 -2.132888 -0.988094 12 6 0 0.257109 -0.731655 1.075523 13 1 0 1.571460 -2.122165 -0.922228 14 1 0 0.078598 -2.676501 -1.812570 15 1 0 1.342024 -0.735357 1.078945 16 1 0 -0.073703 -1.211617 1.992904 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7313316 2.1917940 1.7863806 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7681424584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691666652 A.U. after 10 cycles Convg = 0.6884D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000014811 -0.000046238 -0.000072683 2 1 0.000011175 0.000018156 0.000015818 3 6 0.000025357 0.000059233 0.000074389 4 6 -0.000067938 0.000000415 0.000035553 5 1 0.000028594 -0.000014139 -0.000001973 6 1 0.000005748 -0.000021908 0.000005730 7 1 0.000018865 0.000008411 -0.000007926 8 1 0.000012331 -0.000003929 -0.000003635 9 6 -0.000014811 -0.000046238 0.000072683 10 1 -0.000011175 0.000018156 -0.000015818 11 6 0.000067938 0.000000415 -0.000035553 12 6 -0.000025357 0.000059233 -0.000074389 13 1 -0.000018865 0.000008411 0.000007926 14 1 -0.000012331 -0.000003929 0.000003635 15 1 -0.000028594 -0.000014139 0.000001973 16 1 -0.000005748 -0.000021908 -0.000005730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074389 RMS 0.000033007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073210 RMS 0.000022864 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -5.10D-05 DEPred=-4.00D-05 R= 1.28D+00 SS= 1.41D+00 RLast= 2.27D-01 DXNew= 3.4536D+00 6.8110D-01 Trust test= 1.28D+00 RLast= 2.27D-01 DXMaxT set to 2.05D+00 Eigenvalues --- 0.00144 0.00404 0.00660 0.01725 0.02047 Eigenvalues --- 0.03199 0.03199 0.03327 0.03366 0.04127 Eigenvalues --- 0.04656 0.05421 0.05679 0.09223 0.10058 Eigenvalues --- 0.12757 0.12926 0.15917 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16061 0.20635 0.21963 Eigenvalues --- 0.22000 0.24895 0.31187 0.31554 0.34165 Eigenvalues --- 0.35432 0.35502 0.35515 0.36235 0.36439 Eigenvalues --- 0.36529 0.36713 0.36714 0.36879 0.37215 Eigenvalues --- 0.62923 0.629871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.03298013D-07. DIIS coeffs: 0.95011 0.03036 0.03398 -0.00763 -0.00683 Iteration 1 RMS(Cart)= 0.00453159 RMS(Int)= 0.00000767 Iteration 2 RMS(Cart)= 0.00001072 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 1.08D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03485 0.00002 0.00001 0.00003 0.00004 2.03489 R2 2.85039 -0.00002 0.00007 -0.00010 -0.00003 2.85036 R3 2.48621 0.00001 -0.00001 0.00002 0.00001 2.48623 R4 2.05021 0.00000 0.00003 -0.00001 0.00002 2.05024 R5 2.05397 0.00002 0.00002 0.00005 0.00007 2.05404 R6 2.93102 -0.00006 -0.00019 -0.00024 -0.00042 2.93060 R7 2.03065 0.00001 0.00001 0.00001 0.00003 2.03068 R8 2.02825 -0.00001 -0.00001 -0.00002 -0.00003 2.02822 R9 2.03485 0.00002 0.00001 0.00003 0.00004 2.03489 R10 2.48621 0.00001 -0.00001 0.00002 0.00001 2.48623 R11 2.85039 -0.00002 0.00007 -0.00010 -0.00003 2.85036 R12 2.03065 0.00001 0.00001 0.00001 0.00003 2.03068 R13 2.02825 -0.00001 -0.00001 -0.00002 -0.00003 2.02822 R14 2.05021 0.00000 0.00003 -0.00001 0.00002 2.05024 R15 2.05397 0.00002 0.00002 0.00005 0.00007 2.05404 A1 2.01273 -0.00002 -0.00006 0.00003 -0.00003 2.01270 A2 2.08944 -0.00003 0.00003 -0.00016 -0.00013 2.08931 A3 2.18101 0.00005 0.00004 0.00012 0.00016 2.18117 A4 1.91944 0.00000 -0.00004 0.00017 0.00013 1.91956 A5 1.90755 -0.00001 -0.00008 0.00006 -0.00001 1.90753 A6 1.95514 0.00007 0.00022 0.00009 0.00031 1.95545 A7 1.87568 0.00001 -0.00005 -0.00004 -0.00009 1.87559 A8 1.91213 -0.00004 0.00002 -0.00017 -0.00016 1.91198 A9 1.89199 -0.00004 -0.00007 -0.00012 -0.00019 1.89180 A10 2.12690 0.00000 0.00004 -0.00005 -0.00001 2.12689 A11 2.12651 0.00000 -0.00001 0.00002 0.00000 2.12651 A12 2.02978 0.00000 -0.00003 0.00003 0.00000 2.02978 A13 2.08944 -0.00003 0.00003 -0.00016 -0.00013 2.08931 A14 2.01273 -0.00002 -0.00006 0.00003 -0.00003 2.01270 A15 2.18101 0.00005 0.00004 0.00012 0.00016 2.18117 A16 2.12690 0.00000 0.00004 -0.00005 -0.00001 2.12689 A17 2.12651 0.00000 -0.00001 0.00002 0.00000 2.12651 A18 2.02978 0.00000 -0.00003 0.00003 0.00000 2.02978 A19 1.95514 0.00007 0.00022 0.00009 0.00031 1.95545 A20 1.91213 -0.00004 0.00002 -0.00017 -0.00016 1.91198 A21 1.89199 -0.00004 -0.00007 -0.00012 -0.00019 1.89180 A22 1.91944 0.00000 -0.00004 0.00017 0.00013 1.91956 A23 1.90755 -0.00001 -0.00008 0.00006 -0.00001 1.90753 A24 1.87568 0.00001 -0.00005 -0.00004 -0.00009 1.87559 D1 -3.11470 0.00001 0.00435 0.00034 0.00469 -3.11001 D2 1.11331 0.00000 0.00449 0.00025 0.00474 1.11804 D3 -0.98387 0.00001 0.00449 0.00030 0.00479 -0.97908 D4 0.02734 0.00001 0.00459 0.00019 0.00478 0.03212 D5 -2.02784 0.00000 0.00472 0.00011 0.00483 -2.02301 D6 2.15817 0.00001 0.00473 0.00015 0.00488 2.16306 D7 3.13709 -0.00002 -0.00020 -0.00040 -0.00060 3.13649 D8 -0.00196 0.00001 0.00005 -0.00006 -0.00001 -0.00197 D9 -0.00497 -0.00002 -0.00045 -0.00025 -0.00070 -0.00567 D10 3.13916 0.00001 -0.00019 0.00009 -0.00011 3.13906 D11 -1.12171 -0.00001 0.00321 -0.00101 0.00221 -1.11951 D12 1.01329 0.00001 0.00332 -0.00085 0.00247 1.01575 D13 3.05525 -0.00002 0.00322 -0.00107 0.00216 3.05741 D14 1.01329 0.00001 0.00332 -0.00085 0.00247 1.01575 D15 -3.13490 0.00003 0.00342 -0.00069 0.00272 -3.13217 D16 -1.09293 0.00001 0.00333 -0.00091 0.00242 -1.09051 D17 3.05525 -0.00002 0.00322 -0.00107 0.00216 3.05741 D18 -1.09293 0.00001 0.00333 -0.00091 0.00242 -1.09051 D19 0.94904 -0.00002 0.00323 -0.00112 0.00211 0.95115 D20 3.13709 -0.00002 -0.00020 -0.00040 -0.00060 3.13649 D21 -0.00196 0.00001 0.00005 -0.00006 -0.00001 -0.00197 D22 -0.00497 -0.00002 -0.00045 -0.00025 -0.00070 -0.00567 D23 3.13916 0.00001 -0.00019 0.00009 -0.00011 3.13906 D24 -0.98387 0.00001 0.00449 0.00030 0.00479 -0.97908 D25 -3.11470 0.00001 0.00435 0.00034 0.00469 -3.11001 D26 1.11331 0.00000 0.00449 0.00025 0.00474 1.11804 D27 2.15817 0.00001 0.00473 0.00015 0.00488 2.16306 D28 0.02734 0.00001 0.00459 0.00019 0.00478 0.03212 D29 -2.02784 0.00000 0.00472 0.00011 0.00483 -2.02301 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.014072 0.001800 NO RMS Displacement 0.004529 0.001200 NO Predicted change in Energy=-4.096437D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519758 0.120004 0.201949 2 1 0 -1.583903 0.225392 1.271677 3 6 0 -0.721982 -1.064754 -0.282834 4 6 0 -2.117816 0.995905 -0.576555 5 1 0 -0.687068 -1.069569 -1.367199 6 1 0 -1.213562 -1.981725 0.031775 7 1 0 -2.072495 0.926622 -1.647950 8 1 0 -2.675716 1.820959 -0.176580 9 6 0 1.519758 0.120000 -0.201949 10 1 0 1.583904 0.225388 -1.271677 11 6 0 2.117819 0.995900 0.576555 12 6 0 0.721980 -1.064756 0.282834 13 1 0 2.072497 0.926617 1.647950 14 1 0 2.675720 1.820953 0.176580 15 1 0 0.687065 -1.069571 1.367199 16 1 0 1.213557 -1.981728 -0.031775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076819 0.000000 3 C 1.508347 2.196335 0.000000 4 C 1.315654 2.072370 2.506180 0.000000 5 H 2.137916 3.073257 1.084938 2.634073 0.000000 6 H 2.130723 2.558491 1.086952 3.170808 1.751101 7 H 2.092433 3.042148 2.766406 1.074588 2.446019 8 H 2.091117 2.415645 3.486503 1.073288 3.705057 9 C 3.066234 3.437353 2.536846 3.760251 2.764591 10 H 3.437353 4.062468 2.821239 3.844427 2.615979 11 C 3.760251 3.844427 3.612383 4.389792 3.988951 12 C 2.536846 2.821239 1.550808 3.612383 2.169803 13 H 3.955482 3.742000 3.937334 4.744676 4.548745 14 H 4.527240 4.678615 4.481378 4.921982 4.695393 15 H 2.764591 2.615979 2.169803 3.988951 3.060258 16 H 3.455852 3.794226 2.156428 4.501237 2.495549 6 7 8 9 10 6 H 0.000000 7 H 3.466659 0.000000 8 H 4.079426 1.824457 0.000000 9 C 3.455852 3.955482 4.527240 0.000000 10 H 3.794226 3.742000 4.678615 1.076819 0.000000 11 C 4.501237 4.744676 4.921982 1.315654 2.072370 12 C 2.156428 3.937334 4.481378 1.508347 2.196335 13 H 4.676393 5.295650 5.164715 2.092433 3.042148 14 H 5.441309 5.164715 5.363076 2.091117 2.415645 15 H 2.495549 4.548745 4.695393 2.137916 3.073257 16 H 2.427950 4.676393 5.441309 2.130723 2.558491 11 12 13 14 15 11 C 0.000000 12 C 2.506180 0.000000 13 H 1.074588 2.766406 0.000000 14 H 1.073288 3.486503 1.824457 0.000000 15 H 2.634073 1.084938 2.446019 3.705057 0.000000 16 H 3.170808 1.086952 3.466659 4.079426 1.751101 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256617 1.511488 -0.110065 2 1 0 1.327962 1.537020 -0.215452 3 6 0 -0.256617 0.731710 1.074693 4 6 0 -0.499817 2.137230 -0.985964 5 1 0 -1.341536 0.735918 1.079508 6 1 0 0.075513 1.211624 1.991664 7 1 0 -1.572149 2.130570 -0.916682 8 1 0 -0.079985 2.680345 -1.811018 9 6 0 -0.256617 -1.511488 -0.110065 10 1 0 -1.327962 -1.537020 -0.215452 11 6 0 0.499817 -2.137230 -0.985964 12 6 0 0.256617 -0.731710 1.074693 13 1 0 1.572149 -2.130570 -0.916682 14 1 0 0.079985 -2.680345 -1.811018 15 1 0 1.341536 -0.735918 1.079508 16 1 0 -0.075513 -1.211624 1.991664 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7440903 2.1868974 1.7840439 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7401947677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691667011 A.U. after 9 cycles Convg = 0.3660D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000020023 -0.000013958 -0.000019298 2 1 -0.000005999 -0.000003199 0.000003160 3 6 -0.000009705 0.000017903 0.000010438 4 6 -0.000000152 0.000011084 0.000001114 5 1 -0.000007384 0.000000464 -0.000003167 6 1 0.000000281 -0.000004254 -0.000000946 7 1 -0.000002993 -0.000002640 -0.000001247 8 1 -0.000002830 -0.000005400 0.000002076 9 6 -0.000020023 -0.000013958 0.000019298 10 1 0.000005999 -0.000003199 -0.000003160 11 6 0.000000152 0.000011084 -0.000001114 12 6 0.000009705 0.000017903 -0.000010438 13 1 0.000002993 -0.000002640 0.000001247 14 1 0.000002830 -0.000005400 -0.000002076 15 1 0.000007384 0.000000464 0.000003167 16 1 -0.000000281 -0.000004254 0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020023 RMS 0.000008696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019906 RMS 0.000006000 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.59D-07 DEPred=-4.10D-07 R= 8.76D-01 Trust test= 8.76D-01 RLast= 1.81D-02 DXMaxT set to 2.05D+00 Eigenvalues --- 0.00162 0.00402 0.00660 0.01725 0.02067 Eigenvalues --- 0.03199 0.03199 0.03321 0.03532 0.04125 Eigenvalues --- 0.04634 0.05421 0.05621 0.09226 0.10170 Eigenvalues --- 0.12759 0.12898 0.15926 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16062 0.20447 0.21963 Eigenvalues --- 0.22000 0.24157 0.31017 0.31554 0.34117 Eigenvalues --- 0.35432 0.35493 0.35515 0.36199 0.36439 Eigenvalues --- 0.36522 0.36709 0.36714 0.36879 0.37178 Eigenvalues --- 0.62923 0.629781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.02998 0.03452 -0.04623 -0.01864 0.00037 Iteration 1 RMS(Cart)= 0.00072159 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 4.26D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03489 0.00000 -0.00001 0.00002 0.00001 2.03490 R2 2.85036 -0.00002 -0.00003 -0.00005 -0.00007 2.85029 R3 2.48623 0.00000 0.00000 0.00000 0.00001 2.48623 R4 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R5 2.05404 0.00000 0.00002 0.00000 0.00002 2.05406 R6 2.93060 0.00001 -0.00003 0.00002 -0.00002 2.93059 R7 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R8 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02821 R9 2.03489 0.00000 -0.00001 0.00002 0.00001 2.03490 R10 2.48623 0.00000 0.00000 0.00000 0.00001 2.48623 R11 2.85036 -0.00002 -0.00003 -0.00005 -0.00007 2.85029 R12 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R13 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02821 R14 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R15 2.05404 0.00000 0.00002 0.00000 0.00002 2.05406 A1 2.01270 -0.00001 0.00001 -0.00003 -0.00002 2.01268 A2 2.08931 -0.00001 0.00000 -0.00003 -0.00003 2.08928 A3 2.18117 0.00001 -0.00001 0.00006 0.00005 2.18122 A4 1.91956 -0.00001 -0.00005 0.00001 -0.00004 1.91952 A5 1.90753 0.00000 0.00000 -0.00002 -0.00002 1.90751 A6 1.95545 0.00001 0.00007 0.00002 0.00009 1.95553 A7 1.87559 0.00000 0.00000 -0.00004 -0.00004 1.87556 A8 1.91198 0.00000 0.00003 0.00002 0.00005 1.91203 A9 1.89180 -0.00001 -0.00006 0.00001 -0.00005 1.89175 A10 2.12689 0.00000 -0.00001 0.00002 0.00001 2.12690 A11 2.12651 0.00000 0.00001 -0.00004 -0.00002 2.12649 A12 2.02978 0.00000 -0.00001 0.00002 0.00001 2.02980 A13 2.08931 -0.00001 0.00000 -0.00003 -0.00003 2.08928 A14 2.01270 -0.00001 0.00001 -0.00003 -0.00002 2.01268 A15 2.18117 0.00001 -0.00001 0.00006 0.00005 2.18122 A16 2.12689 0.00000 -0.00001 0.00002 0.00001 2.12690 A17 2.12651 0.00000 0.00001 -0.00004 -0.00002 2.12649 A18 2.02978 0.00000 -0.00001 0.00002 0.00001 2.02980 A19 1.95545 0.00001 0.00007 0.00002 0.00009 1.95553 A20 1.91198 0.00000 0.00003 0.00002 0.00005 1.91203 A21 1.89180 -0.00001 -0.00006 0.00001 -0.00005 1.89175 A22 1.91956 -0.00001 -0.00005 0.00001 -0.00004 1.91952 A23 1.90753 0.00000 0.00000 -0.00002 -0.00002 1.90751 A24 1.87559 0.00000 0.00000 -0.00004 -0.00004 1.87556 D1 -3.11001 -0.00001 0.00051 -0.00009 0.00041 -3.10960 D2 1.11804 0.00000 0.00054 -0.00005 0.00049 1.11853 D3 -0.97908 0.00000 0.00056 -0.00005 0.00051 -0.97857 D4 0.03212 0.00000 0.00076 -0.00008 0.00068 0.03280 D5 -2.02301 0.00000 0.00079 -0.00003 0.00076 -2.02225 D6 2.16306 0.00001 0.00081 -0.00004 0.00078 2.16383 D7 3.13649 0.00001 0.00018 -0.00003 0.00016 3.13665 D8 -0.00197 0.00000 0.00008 -0.00009 0.00000 -0.00197 D9 -0.00567 0.00000 -0.00008 -0.00004 -0.00012 -0.00579 D10 3.13906 -0.00001 -0.00018 -0.00010 -0.00028 3.13878 D11 -1.11951 0.00000 0.00021 0.00002 0.00024 -1.11927 D12 1.01575 0.00000 0.00022 0.00006 0.00028 1.01603 D13 3.05741 0.00000 0.00020 0.00004 0.00024 3.05765 D14 1.01575 0.00000 0.00022 0.00006 0.00028 1.01603 D15 -3.13217 0.00000 0.00022 0.00010 0.00033 -3.13185 D16 -1.09051 0.00000 0.00021 0.00008 0.00028 -1.09023 D17 3.05741 0.00000 0.00020 0.00004 0.00024 3.05765 D18 -1.09051 0.00000 0.00021 0.00008 0.00028 -1.09023 D19 0.95115 0.00000 0.00019 0.00005 0.00024 0.95139 D20 3.13649 0.00001 0.00018 -0.00003 0.00016 3.13665 D21 -0.00197 0.00000 0.00008 -0.00009 0.00000 -0.00197 D22 -0.00567 0.00000 -0.00008 -0.00004 -0.00012 -0.00579 D23 3.13906 -0.00001 -0.00018 -0.00010 -0.00028 3.13878 D24 -0.97908 0.00000 0.00056 -0.00005 0.00051 -0.97857 D25 -3.11001 -0.00001 0.00051 -0.00009 0.00041 -3.10960 D26 1.11804 0.00000 0.00054 -0.00005 0.00049 1.11853 D27 2.16306 0.00001 0.00081 -0.00004 0.00078 2.16383 D28 0.03212 0.00000 0.00076 -0.00008 0.00068 0.03280 D29 -2.02301 0.00000 0.00079 -0.00003 0.00076 -2.02225 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002330 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-5.049353D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519786 0.120255 0.201720 2 1 0 -1.583576 0.226049 1.271434 3 6 0 -0.721975 -1.064520 -0.282842 4 6 0 -2.118535 0.995600 -0.576886 5 1 0 -0.687103 -1.069502 -1.367214 6 1 0 -1.213557 -1.981458 0.031892 7 1 0 -2.073728 0.925858 -1.648276 8 1 0 -2.676631 1.820551 -0.176984 9 6 0 1.519786 0.120251 -0.201720 10 1 0 1.583576 0.226045 -1.271434 11 6 0 2.118538 0.995594 0.576886 12 6 0 0.721972 -1.064522 0.282842 13 1 0 2.073730 0.925853 1.648276 14 1 0 2.676635 1.820545 0.176984 15 1 0 0.687101 -1.069503 1.367214 16 1 0 1.213552 -1.981461 -0.031891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.508308 2.196292 0.000000 4 C 1.315658 2.072360 2.506180 0.000000 5 H 2.137857 3.073203 1.084944 2.634057 0.000000 6 H 2.130684 2.558607 1.086962 3.170563 1.751089 7 H 2.092447 3.042152 2.766451 1.074592 2.446055 8 H 2.091104 2.415599 3.486477 1.073284 3.705033 9 C 3.066229 3.436893 2.536879 3.760900 2.764824 10 H 3.436893 4.061654 2.821071 3.844508 2.616028 11 C 3.760900 3.844508 3.612716 4.391352 3.989457 12 C 2.536879 2.821071 1.550800 3.612716 2.169839 13 H 3.956624 3.742676 3.937863 4.746715 4.549376 14 H 4.527864 4.678636 4.481695 4.923669 4.695919 15 H 2.764824 2.616028 2.169839 3.989457 3.060316 16 H 3.455853 3.794164 2.156390 4.501412 2.495445 6 7 8 9 10 6 H 0.000000 7 H 3.466316 0.000000 8 H 4.079153 1.824464 0.000000 9 C 3.455853 3.956624 4.527864 0.000000 10 H 3.794164 3.742676 4.678636 1.076824 0.000000 11 C 4.501412 4.746715 4.923669 1.315658 2.072360 12 C 2.156390 3.937863 4.481695 1.508308 2.196292 13 H 4.676688 5.297987 5.167010 2.092447 3.042152 14 H 5.441495 5.167010 5.364956 2.091104 2.415599 15 H 2.495445 4.549376 4.695919 2.137857 3.073203 16 H 2.427946 4.676688 5.441495 2.130684 2.558607 11 12 13 14 15 11 C 0.000000 12 C 2.506180 0.000000 13 H 1.074592 2.766451 0.000000 14 H 1.073284 3.486477 1.824464 0.000000 15 H 2.634057 1.084944 2.446055 3.705033 0.000000 16 H 3.170563 1.086962 3.466316 4.079153 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256548 1.511497 -0.110276 2 1 0 1.327869 1.536561 -0.216071 3 6 0 -0.256548 0.731730 1.074498 4 6 0 -0.499896 2.138013 -0.985620 5 1 0 -1.341472 0.736095 1.079479 6 1 0 0.075757 1.211607 1.991436 7 1 0 -1.572206 2.131979 -0.915879 8 1 0 -0.080073 2.681282 -1.810571 9 6 0 -0.256548 -1.511497 -0.110276 10 1 0 -1.327869 -1.536561 -0.216071 11 6 0 0.499896 -2.138013 -0.985620 12 6 0 0.256548 -0.731730 1.074498 13 1 0 1.572206 -2.131979 -0.915879 14 1 0 0.080073 -2.681282 -1.810571 15 1 0 1.341472 -0.736095 1.079479 16 1 0 -0.075757 -1.211607 1.991436 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7465001 2.1859383 1.7835872 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7343022028 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691667014 A.U. after 7 cycles Convg = 0.6033D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000002941 -0.000003408 0.000001948 2 1 -0.000001470 0.000001068 0.000000269 3 6 -0.000002228 0.000001744 -0.000000738 4 6 0.000000082 0.000000641 -0.000000122 5 1 0.000001430 -0.000001468 -0.000000270 6 1 -0.000000148 0.000000716 -0.000001538 7 1 0.000000623 -0.000000107 0.000000825 8 1 0.000000794 0.000000814 0.000001035 9 6 0.000002941 -0.000003408 -0.000001948 10 1 0.000001470 0.000001068 -0.000000269 11 6 -0.000000082 0.000000641 0.000000122 12 6 0.000002228 0.000001744 0.000000738 13 1 -0.000000623 -0.000000107 -0.000000825 14 1 -0.000000794 0.000000814 -0.000001035 15 1 -0.000001430 -0.000001468 0.000000270 16 1 0.000000148 0.000000716 0.000001538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003408 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003668 RMS 0.000001533 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -3.11D-09 DEPred=-5.05D-09 R= 6.17D-01 Trust test= 6.17D-01 RLast= 2.35D-03 DXMaxT set to 2.05D+00 Eigenvalues --- 0.00179 0.00391 0.00660 0.01725 0.02106 Eigenvalues --- 0.03199 0.03199 0.03328 0.03923 0.04125 Eigenvalues --- 0.04580 0.05421 0.05495 0.09226 0.10254 Eigenvalues --- 0.12760 0.13473 0.15930 0.15980 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.20149 0.21702 Eigenvalues --- 0.21963 0.22000 0.30853 0.31554 0.34196 Eigenvalues --- 0.35432 0.35464 0.35515 0.36219 0.36439 Eigenvalues --- 0.36493 0.36714 0.36719 0.36879 0.37274 Eigenvalues --- 0.62923 0.630351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.81898 0.23538 -0.03984 -0.00608 -0.00845 Iteration 1 RMS(Cart)= 0.00054800 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 9.51D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03490 0.00000 0.00000 0.00001 0.00000 2.03491 R2 2.85029 0.00000 0.00001 -0.00002 -0.00001 2.85028 R3 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.05025 0.00000 -0.00001 0.00001 0.00000 2.05025 R5 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R6 2.93059 0.00000 0.00002 0.00001 0.00002 2.93061 R7 2.03068 0.00000 -0.00001 0.00000 0.00000 2.03068 R8 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.03490 0.00000 0.00000 0.00001 0.00000 2.03491 R10 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R11 2.85029 0.00000 0.00001 -0.00002 -0.00001 2.85028 R12 2.03068 0.00000 -0.00001 0.00000 0.00000 2.03068 R13 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R14 2.05025 0.00000 -0.00001 0.00001 0.00000 2.05025 R15 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 A1 2.01268 0.00000 0.00003 -0.00003 0.00000 2.01268 A2 2.08928 0.00000 -0.00001 -0.00001 -0.00001 2.08927 A3 2.18122 0.00000 -0.00002 0.00003 0.00001 2.18123 A4 1.91952 0.00000 0.00002 0.00000 0.00002 1.91954 A5 1.90751 0.00000 0.00000 -0.00001 0.00000 1.90751 A6 1.95553 0.00000 0.00000 -0.00001 -0.00001 1.95552 A7 1.87556 0.00000 0.00000 -0.00001 0.00000 1.87555 A8 1.91203 0.00000 -0.00002 0.00001 -0.00001 1.91202 A9 1.89175 0.00000 -0.00001 0.00002 0.00001 1.89176 A10 2.12690 0.00000 -0.00001 0.00000 0.00000 2.12690 A11 2.12649 0.00000 0.00001 -0.00001 0.00000 2.12648 A12 2.02980 0.00000 0.00000 0.00001 0.00001 2.02980 A13 2.08928 0.00000 -0.00001 -0.00001 -0.00001 2.08927 A14 2.01268 0.00000 0.00003 -0.00003 0.00000 2.01268 A15 2.18122 0.00000 -0.00002 0.00003 0.00001 2.18123 A16 2.12690 0.00000 -0.00001 0.00000 0.00000 2.12690 A17 2.12649 0.00000 0.00001 -0.00001 0.00000 2.12648 A18 2.02980 0.00000 0.00000 0.00001 0.00001 2.02980 A19 1.95553 0.00000 0.00000 -0.00001 -0.00001 1.95552 A20 1.91203 0.00000 -0.00002 0.00001 -0.00001 1.91202 A21 1.89175 0.00000 -0.00001 0.00002 0.00001 1.89176 A22 1.91952 0.00000 0.00002 0.00000 0.00002 1.91954 A23 1.90751 0.00000 0.00000 -0.00001 0.00000 1.90751 A24 1.87556 0.00000 0.00000 -0.00001 0.00000 1.87555 D1 -3.10960 0.00000 -0.00043 -0.00001 -0.00044 -3.11004 D2 1.11853 0.00000 -0.00045 0.00001 -0.00044 1.11809 D3 -0.97857 0.00000 -0.00044 -0.00001 -0.00044 -0.97901 D4 0.03280 0.00000 -0.00048 -0.00001 -0.00049 0.03231 D5 -2.02225 0.00000 -0.00050 0.00000 -0.00049 -2.02275 D6 2.16383 0.00000 -0.00048 -0.00001 -0.00049 2.16334 D7 3.13665 0.00000 0.00000 -0.00002 -0.00002 3.13663 D8 -0.00197 0.00000 -0.00001 0.00003 0.00002 -0.00195 D9 -0.00579 0.00000 0.00005 -0.00002 0.00003 -0.00576 D10 3.13878 0.00000 0.00003 0.00004 0.00007 3.13885 D11 -1.11927 0.00000 -0.00037 -0.00011 -0.00048 -1.11975 D12 1.01603 0.00000 -0.00035 -0.00012 -0.00047 1.01557 D13 3.05765 0.00000 -0.00036 -0.00011 -0.00047 3.05718 D14 1.01603 0.00000 -0.00035 -0.00012 -0.00047 1.01557 D15 -3.13185 0.00000 -0.00033 -0.00012 -0.00045 -3.13230 D16 -1.09023 0.00000 -0.00035 -0.00011 -0.00046 -1.09069 D17 3.05765 0.00000 -0.00036 -0.00011 -0.00047 3.05718 D18 -1.09023 0.00000 -0.00035 -0.00011 -0.00046 -1.09069 D19 0.95139 0.00000 -0.00036 -0.00010 -0.00046 0.95092 D20 3.13665 0.00000 0.00000 -0.00002 -0.00002 3.13663 D21 -0.00197 0.00000 -0.00001 0.00003 0.00002 -0.00195 D22 -0.00579 0.00000 0.00005 -0.00002 0.00003 -0.00576 D23 3.13878 0.00000 0.00003 0.00004 0.00007 3.13885 D24 -0.97857 0.00000 -0.00044 -0.00001 -0.00044 -0.97901 D25 -3.10960 0.00000 -0.00043 -0.00001 -0.00044 -3.11004 D26 1.11853 0.00000 -0.00045 0.00001 -0.00044 1.11809 D27 2.16383 0.00000 -0.00048 -0.00001 -0.00049 2.16334 D28 0.03280 0.00000 -0.00048 -0.00001 -0.00049 0.03231 D29 -2.02225 0.00000 -0.00050 0.00000 -0.00049 -2.02275 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001485 0.001800 YES RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-6.931141D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R5 R(3,6) 1.087 -DE/DX = 0.0 ! ! R6 R(3,12) 1.5508 -DE/DX = 0.0 ! ! R7 R(4,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0733 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0849 -DE/DX = 0.0 ! ! R15 R(12,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3184 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7071 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.9745 -DE/DX = 0.0 ! ! A4 A(1,3,5) 109.9805 -DE/DX = 0.0 ! ! A5 A(1,3,6) 109.2925 -DE/DX = 0.0 ! ! A6 A(1,3,12) 112.0437 -DE/DX = 0.0 ! ! A7 A(5,3,6) 107.4614 -DE/DX = 0.0 ! ! A8 A(5,3,12) 109.5513 -DE/DX = 0.0 ! ! A9 A(6,3,12) 108.3893 -DE/DX = 0.0 ! ! A10 A(1,4,7) 121.8623 -DE/DX = 0.0 ! ! A11 A(1,4,8) 121.8386 -DE/DX = 0.0 ! ! A12 A(7,4,8) 116.2988 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7071 -DE/DX = 0.0 ! ! A14 A(10,9,12) 115.3184 -DE/DX = 0.0 ! ! A15 A(11,9,12) 124.9745 -DE/DX = 0.0 ! ! A16 A(9,11,13) 121.8623 -DE/DX = 0.0 ! ! A17 A(9,11,14) 121.8386 -DE/DX = 0.0 ! ! A18 A(13,11,14) 116.2988 -DE/DX = 0.0 ! ! A19 A(3,12,9) 112.0437 -DE/DX = 0.0 ! ! A20 A(3,12,15) 109.5513 -DE/DX = 0.0 ! ! A21 A(3,12,16) 108.3893 -DE/DX = 0.0 ! ! A22 A(9,12,15) 109.9805 -DE/DX = 0.0 ! ! A23 A(9,12,16) 109.2925 -DE/DX = 0.0 ! ! A24 A(15,12,16) 107.4614 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) -178.1671 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 64.0871 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) -56.0679 -DE/DX = 0.0 ! ! D4 D(4,1,3,5) 1.8793 -DE/DX = 0.0 ! ! D5 D(4,1,3,6) -115.8665 -DE/DX = 0.0 ! ! D6 D(4,1,3,12) 123.9785 -DE/DX = 0.0 ! ! D7 D(2,1,4,7) 179.7165 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -0.1129 -DE/DX = 0.0 ! ! D9 D(3,1,4,7) -0.3317 -DE/DX = 0.0 ! ! D10 D(3,1,4,8) 179.8389 -DE/DX = 0.0 ! ! D11 D(1,3,12,9) -64.1295 -DE/DX = 0.0 ! ! D12 D(1,3,12,15) 58.2144 -DE/DX = 0.0 ! ! D13 D(1,3,12,16) 175.1905 -DE/DX = 0.0 ! ! D14 D(5,3,12,9) 58.2144 -DE/DX = 0.0 ! ! D15 D(5,3,12,15) -179.4417 -DE/DX = 0.0 ! ! D16 D(5,3,12,16) -62.4656 -DE/DX = 0.0 ! ! D17 D(6,3,12,9) 175.1905 -DE/DX = 0.0 ! ! D18 D(6,3,12,15) -62.4656 -DE/DX = 0.0 ! ! D19 D(6,3,12,16) 54.5105 -DE/DX = 0.0 ! ! D20 D(10,9,11,13) 179.7165 -DE/DX = 0.0 ! ! D21 D(10,9,11,14) -0.1129 -DE/DX = 0.0 ! ! D22 D(12,9,11,13) -0.3317 -DE/DX = 0.0 ! ! D23 D(12,9,11,14) 179.8389 -DE/DX = 0.0 ! ! D24 D(10,9,12,3) -56.0679 -DE/DX = 0.0 ! ! D25 D(10,9,12,15) -178.1671 -DE/DX = 0.0 ! ! D26 D(10,9,12,16) 64.0871 -DE/DX = 0.0 ! ! D27 D(11,9,12,3) 123.9785 -DE/DX = 0.0 ! ! D28 D(11,9,12,15) 1.8793 -DE/DX = 0.0 ! ! D29 D(11,9,12,16) -115.8665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519786 0.120255 0.201720 2 1 0 -1.583576 0.226049 1.271434 3 6 0 -0.721975 -1.064520 -0.282842 4 6 0 -2.118535 0.995600 -0.576886 5 1 0 -0.687103 -1.069502 -1.367214 6 1 0 -1.213557 -1.981458 0.031892 7 1 0 -2.073728 0.925858 -1.648276 8 1 0 -2.676631 1.820551 -0.176984 9 6 0 1.519786 0.120251 -0.201720 10 1 0 1.583576 0.226045 -1.271434 11 6 0 2.118538 0.995594 0.576886 12 6 0 0.721972 -1.064522 0.282842 13 1 0 2.073730 0.925853 1.648276 14 1 0 2.676635 1.820545 0.176984 15 1 0 0.687101 -1.069503 1.367214 16 1 0 1.213552 -1.981461 -0.031891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.508308 2.196292 0.000000 4 C 1.315658 2.072360 2.506180 0.000000 5 H 2.137857 3.073203 1.084944 2.634057 0.000000 6 H 2.130684 2.558607 1.086962 3.170563 1.751089 7 H 2.092447 3.042152 2.766451 1.074592 2.446055 8 H 2.091104 2.415599 3.486477 1.073284 3.705033 9 C 3.066229 3.436893 2.536879 3.760900 2.764824 10 H 3.436893 4.061654 2.821071 3.844508 2.616028 11 C 3.760900 3.844508 3.612716 4.391352 3.989457 12 C 2.536879 2.821071 1.550800 3.612716 2.169839 13 H 3.956624 3.742676 3.937863 4.746715 4.549376 14 H 4.527864 4.678636 4.481695 4.923669 4.695919 15 H 2.764824 2.616028 2.169839 3.989457 3.060316 16 H 3.455853 3.794164 2.156390 4.501412 2.495445 6 7 8 9 10 6 H 0.000000 7 H 3.466316 0.000000 8 H 4.079153 1.824464 0.000000 9 C 3.455853 3.956624 4.527864 0.000000 10 H 3.794164 3.742676 4.678636 1.076824 0.000000 11 C 4.501412 4.746715 4.923669 1.315658 2.072360 12 C 2.156390 3.937863 4.481695 1.508308 2.196292 13 H 4.676688 5.297987 5.167010 2.092447 3.042152 14 H 5.441495 5.167010 5.364956 2.091104 2.415599 15 H 2.495445 4.549376 4.695919 2.137857 3.073203 16 H 2.427946 4.676688 5.441495 2.130684 2.558607 11 12 13 14 15 11 C 0.000000 12 C 2.506180 0.000000 13 H 1.074592 2.766451 0.000000 14 H 1.073284 3.486477 1.824464 0.000000 15 H 2.634057 1.084944 2.446055 3.705033 0.000000 16 H 3.170563 1.086962 3.466316 4.079153 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256548 1.511497 -0.110276 2 1 0 1.327869 1.536561 -0.216071 3 6 0 -0.256548 0.731730 1.074498 4 6 0 -0.499896 2.138013 -0.985620 5 1 0 -1.341472 0.736095 1.079479 6 1 0 0.075757 1.211607 1.991436 7 1 0 -1.572206 2.131979 -0.915879 8 1 0 -0.080073 2.681282 -1.810571 9 6 0 -0.256548 -1.511497 -0.110276 10 1 0 -1.327869 -1.536561 -0.216071 11 6 0 0.499896 -2.138013 -0.985620 12 6 0 0.256548 -0.731730 1.074498 13 1 0 1.572206 -2.131979 -0.915879 14 1 0 0.080073 -2.681282 -1.810571 15 1 0 1.341472 -0.736095 1.079479 16 1 0 -0.075757 -1.211607 1.991436 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7465001 2.1859383 1.7835872 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75870 -0.75497 -0.64664 -0.63627 -0.59998 Alpha occ. eigenvalues -- -0.59902 -0.55350 -0.52387 -0.49997 -0.47376 Alpha occ. eigenvalues -- -0.46621 -0.36010 -0.35783 Alpha virt. eigenvalues -- 0.19000 0.19680 0.28445 0.28761 0.30652 Alpha virt. eigenvalues -- 0.32440 0.33117 0.35703 0.36490 0.37662 Alpha virt. eigenvalues -- 0.38331 0.38908 0.44023 0.50060 0.52805 Alpha virt. eigenvalues -- 0.59279 0.61876 0.84678 0.90499 0.93241 Alpha virt. eigenvalues -- 0.94757 0.94787 1.01700 1.02380 1.05183 Alpha virt. eigenvalues -- 1.08796 1.09198 1.12182 1.12277 1.15002 Alpha virt. eigenvalues -- 1.19761 1.23006 1.27924 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35058 1.37259 1.40326 1.40432 1.44114 Alpha virt. eigenvalues -- 1.46234 1.48702 1.62130 1.62818 1.65831 Alpha virt. eigenvalues -- 1.72981 1.76951 1.97849 2.18689 2.25539 Alpha virt. eigenvalues -- 2.49066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266735 0.398150 0.267064 0.549018 -0.050536 -0.048816 2 H 0.398150 0.461005 -0.041263 -0.040200 0.002268 -0.000151 3 C 0.267064 -0.041263 5.458633 -0.078346 0.391222 0.387702 4 C 0.549018 -0.040200 -0.078346 5.187670 0.001955 0.000530 5 H -0.050536 0.002268 0.391222 0.001955 0.501016 -0.023222 6 H -0.048816 -0.000151 0.387702 0.000530 -0.023222 0.503800 7 H -0.055070 0.002328 -0.001964 0.399979 0.002358 0.000080 8 H -0.051145 -0.002165 0.002631 0.396373 0.000056 -0.000064 9 C 0.001763 0.000186 -0.090287 0.000695 -0.001255 0.003923 10 H 0.000186 0.000019 -0.000405 0.000060 0.001945 -0.000024 11 C 0.000695 0.000060 0.000848 -0.000064 0.000080 -0.000049 12 C -0.090287 -0.000405 0.248432 0.000848 -0.041198 -0.045026 13 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 14 H 0.000006 0.000001 -0.000071 0.000004 0.000001 0.000001 15 H -0.001255 0.001945 -0.041198 0.000080 0.002908 -0.001298 16 H 0.003923 -0.000024 -0.045026 -0.000049 -0.001298 -0.001407 7 8 9 10 11 12 1 C -0.055070 -0.051145 0.001763 0.000186 0.000695 -0.090287 2 H 0.002328 -0.002165 0.000186 0.000019 0.000060 -0.000405 3 C -0.001964 0.002631 -0.090287 -0.000405 0.000848 0.248432 4 C 0.399979 0.396373 0.000695 0.000060 -0.000064 0.000848 5 H 0.002358 0.000056 -0.001255 0.001945 0.000080 -0.041198 6 H 0.000080 -0.000064 0.003923 -0.000024 -0.000049 -0.045026 7 H 0.472008 -0.021818 0.000027 0.000028 0.000000 0.000001 8 H -0.021818 0.467183 0.000006 0.000001 0.000004 -0.000071 9 C 0.000027 0.000006 5.266735 0.398150 0.549018 0.267064 10 H 0.000028 0.000001 0.398150 0.461005 -0.040200 -0.041263 11 C 0.000000 0.000004 0.549018 -0.040200 5.187670 -0.078346 12 C 0.000001 -0.000071 0.267064 -0.041263 -0.078346 5.458633 13 H 0.000000 0.000000 -0.055070 0.002328 0.399979 -0.001964 14 H 0.000000 0.000000 -0.051145 -0.002165 0.396373 0.002631 15 H 0.000004 0.000001 -0.050536 0.002268 0.001955 0.391222 16 H 0.000000 0.000001 -0.048816 -0.000151 0.000530 0.387702 13 14 15 16 1 C 0.000027 0.000006 -0.001255 0.003923 2 H 0.000028 0.000001 0.001945 -0.000024 3 C 0.000001 -0.000071 -0.041198 -0.045026 4 C 0.000000 0.000004 0.000080 -0.000049 5 H 0.000004 0.000001 0.002908 -0.001298 6 H 0.000000 0.000001 -0.001298 -0.001407 7 H 0.000000 0.000000 0.000004 0.000000 8 H 0.000000 0.000000 0.000001 0.000001 9 C -0.055070 -0.051145 -0.050536 -0.048816 10 H 0.002328 -0.002165 0.002268 -0.000151 11 C 0.399979 0.396373 0.001955 0.000530 12 C -0.001964 0.002631 0.391222 0.387702 13 H 0.472008 -0.021818 0.002358 0.000080 14 H -0.021818 0.467183 0.000056 -0.000064 15 H 0.002358 0.000056 0.501016 -0.023222 16 H 0.000080 -0.000064 -0.023222 0.503800 Mulliken atomic charges: 1 1 C -0.190458 2 H 0.218219 3 C -0.457974 4 C -0.418553 5 H 0.213696 6 H 0.224022 7 H 0.202040 8 H 0.209008 9 C -0.190458 10 H 0.218219 11 C -0.418553 12 C -0.457974 13 H 0.202040 14 H 0.209008 15 H 0.213696 16 H 0.224022 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027762 3 C -0.020256 4 C -0.007506 9 C 0.027762 11 C -0.007506 12 C -0.020256 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.9154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3023 YY= -41.7992 ZZ= -38.3920 XY= 0.1547 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5289 YY= -2.9680 ZZ= 0.4391 XY= 0.1547 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2410 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9260 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1597 XYZ= 0.7323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9790 YYYY= -703.0158 ZZZZ= -250.2303 XXXY= 34.7734 XXXZ= 0.0000 YYYX= 40.9978 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.2044 XXZZ= -62.3006 YYZZ= -134.0488 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5534 N-N= 2.187343022028D+02 E-N=-9.757195411768D+02 KE= 2.312792969760D+02 Symmetry A KE= 1.166989234424D+02 Symmetry B KE= 1.145803735336D+02 1|1|UNPC-CH-LAPTOP-01|FOpt|RHF|3-21G|C6H10|KMT07|13-Feb-2010|0||# opt hf/3-21g geom=connectivity||khaiming_chair_ts_modredundant_opt+freq_ir c_(i)||0,1|C,-1.5197859386,0.1202546518,0.2017198668|H,-1.5835759488,0 .2260492349,1.2714340429|C,-0.7219747793,-1.0645200437,-0.2828417965|C ,-2.1185350782,0.9955996416,-0.5768864756|H,-0.6871033839,-1.069501644 9,-1.3672140004|H,-1.2135565562,-1.9814582591,0.0318915857|H,-2.073727 9656,0.9258581846,-1.6482762567|H,-2.6766306623,1.8205513439,-0.176983 872|C,1.5197862243,0.1202509135,-0.201719873|H,1.5835764939,0.22604528 2,-1.2714340548|C,2.1185375106,0.9955944772,0.5768864219|C,0.721972159 3,-1.0645217989,0.2828418548|H,2.073730227,0.9258531885,1.6482762067|H ,2.676635118,1.820544789,0.1769837734|H,0.6871007517,-1.0695032556,1.3 672140589|H,1.2135516874,-1.9814612371,-0.0318914775||Version=IA32W-G0 9RevA.02|State=1-A|HF=-231.691667|RMSD=6.033e-009|RMSF=1.400e-006|Dipo le=-0.0000002,-0.1497368,0.|Quadrupole=-2.1929814,0.3264691,1.8665124, 0.0000031,-0.2623928,0.0000004|PG=C02 [X(C6H10)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 2 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 13 15:42:25 2010.