Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70510/Gau-4487.inp -scrdir=/home/scan-user-1/run/70510/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4488. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 28-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3712996.cx1b/rwf -------------------------------- # 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; ------------------- gauche optimisation ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.13478 -0.57078 0.08859 H -1.69658 -1.2117 -0.6477 H -3.12032 -0.77112 0.45392 C -1.44153 0.49469 0.55842 H -1.87972 1.1356 1.29471 C -0.02308 0.78302 0.03262 H 0.16274 1.83621 0.06681 H 0.69374 0.27437 0.64282 C 0.09624 0.28762 -1.42063 H 1.08178 0.48796 -1.78596 H -0.08959 -0.76556 -1.45483 C -0.93545 1.01969 -2.29887 H -0.67265 1.9388 -2.77958 C -2.17618 0.49983 -2.46287 H -2.893 1.00848 -3.07308 H -2.43898 -0.41927 -1.98216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 30.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -150.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.134777 -0.570783 0.088588 2 1 0 -1.696585 -1.211696 -0.647699 3 1 0 -3.120322 -0.771118 0.453919 4 6 0 -1.441531 0.494690 0.558422 5 1 0 -1.879723 1.135601 1.294710 6 6 0 -0.023082 0.783021 0.032619 7 1 0 0.162740 1.836208 0.066813 8 1 0 0.693738 0.274375 0.642822 9 6 0 0.096237 0.287623 -1.420634 10 1 0 1.081782 0.487958 -1.785964 11 1 0 -0.089585 -0.765563 -1.454828 12 6 0 -0.935448 1.019694 -2.298870 13 1 0 -0.672646 1.938797 -2.779583 14 6 0 -2.176180 0.499834 -2.462874 15 1 0 -2.892999 1.008481 -3.073077 16 1 0 -2.438980 -0.419270 -1.982163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.327561 3.641062 4.210284 2.148263 2.483995 8 H 3.003658 3.096367 3.959267 2.148263 2.790944 9 C 2.827019 2.461624 3.870547 2.514809 3.463607 10 H 3.870547 3.450187 4.925447 3.444314 4.322095 11 H 2.569607 1.852819 3.581719 2.732978 3.791962 12 C 3.109335 2.878332 3.944431 2.948875 3.717379 13 H 4.081939 3.939415 4.877530 3.717379 4.324584 14 C 2.767291 2.540514 3.318796 3.109335 3.822503 15 H 3.614569 3.499008 3.957064 3.944430 4.485583 16 H 2.098453 1.720432 2.553922 2.878333 3.669917 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.109057 2.968226 4.043534 2.272510 2.483995 14 C 3.308098 3.695370 4.234691 2.509019 3.327561 15 H 4.234691 4.458877 5.216465 3.490808 4.210284 16 H 3.367702 4.006798 4.145553 2.691159 3.641061 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 3.691218 2.105120 2.425200 1.070000 0.000000 16 H 2.432624 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114454 1.281048 0.395839 2 1 0 0.528453 1.075817 1.267265 3 1 0 1.460613 2.275535 0.205919 4 6 0 1.418226 0.281421 -0.467315 5 1 0 2.004228 0.486651 -1.338740 6 6 0 0.920016 -1.149897 -0.193972 7 1 0 0.772898 -1.659866 -1.123051 8 1 0 1.646708 -1.675070 0.389990 9 6 0 -0.412348 -1.091382 0.576082 10 1 0 -0.758507 -2.085869 0.766002 11 1 0 -0.265230 -0.581413 1.505161 12 6 0 -1.458241 -0.335525 -0.264386 13 1 0 -2.083187 -0.870797 -0.948365 14 6 0 -1.587108 1.007573 -0.137710 15 1 0 -2.313800 1.532747 -0.721672 16 1 0 -0.962164 1.542845 0.546270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7539340 3.4227426 2.3508627 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 228.5941083192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.655863246 A.U. after 12 cycles Convg = 0.7781D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17220 -11.16769 -11.16510 -11.16404 -11.15625 Alpha occ. eigenvalues -- -11.15144 -1.10106 -1.02334 -0.97251 -0.86608 Alpha occ. eigenvalues -- -0.77871 -0.72475 -0.66834 -0.63303 -0.60366 Alpha occ. eigenvalues -- -0.57741 -0.55618 -0.52627 -0.49078 -0.48289 Alpha occ. eigenvalues -- -0.45932 -0.36332 -0.32467 Alpha virt. eigenvalues -- 0.16928 0.19682 0.28137 0.28907 0.31036 Alpha virt. eigenvalues -- 0.33651 0.36307 0.36565 0.37063 0.38134 Alpha virt. eigenvalues -- 0.38577 0.41831 0.45325 0.49386 0.53699 Alpha virt. eigenvalues -- 0.57676 0.59582 0.87204 0.93336 0.94569 Alpha virt. eigenvalues -- 0.95884 0.98646 1.01874 1.02278 1.05190 Alpha virt. eigenvalues -- 1.07024 1.08588 1.09683 1.15517 1.17113 Alpha virt. eigenvalues -- 1.20082 1.25150 1.29484 1.32493 1.35435 Alpha virt. eigenvalues -- 1.36883 1.39536 1.40503 1.43510 1.43824 Alpha virt. eigenvalues -- 1.46733 1.48256 1.61924 1.63029 1.70547 Alpha virt. eigenvalues -- 1.76988 1.86583 1.94874 2.17597 2.36559 Alpha virt. eigenvalues -- 2.53681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.294060 0.408380 0.394528 0.537664 -0.040360 -0.088886 2 H 0.408380 0.478477 -0.019288 -0.055788 0.001881 -0.001654 3 H 0.394528 -0.019288 0.455226 -0.046585 -0.001479 0.002434 4 C 0.537664 -0.055788 -0.046585 5.276351 0.404078 0.281079 5 H -0.040360 0.001881 -0.001479 0.404078 0.442729 -0.030140 6 C -0.088886 -0.001654 0.002434 0.281079 -0.030140 5.446844 7 H 0.002761 0.000058 -0.000041 -0.045372 -0.001751 0.383945 8 H 0.000224 0.000060 -0.000058 -0.045019 0.000696 0.385701 9 C -0.015794 -0.002102 0.000163 -0.077730 0.001953 0.244767 10 H 0.000166 0.000063 -0.000001 0.003826 -0.000026 -0.041816 11 H -0.004055 0.001002 0.000029 -0.002603 -0.000018 -0.046169 12 C 0.000530 0.000539 0.000015 -0.014039 -0.000029 -0.100546 13 H -0.000023 -0.000015 0.000000 -0.000028 -0.000002 0.001035 14 C -0.035006 -0.010304 0.000499 -0.005827 -0.000219 0.001814 15 H 0.000737 0.000144 -0.000017 0.000228 0.000003 -0.000088 16 H -0.017640 -0.004697 -0.000258 -0.002505 0.000008 0.000601 7 8 9 10 11 12 1 C 0.002761 0.000224 -0.015794 0.000166 -0.004055 0.000530 2 H 0.000058 0.000060 -0.002102 0.000063 0.001002 0.000539 3 H -0.000041 -0.000058 0.000163 -0.000001 0.000029 0.000015 4 C -0.045372 -0.045019 -0.077730 0.003826 -0.002603 -0.014039 5 H -0.001751 0.000696 0.001953 -0.000026 -0.000018 -0.000029 6 C 0.383945 0.385701 0.244767 -0.041816 -0.046169 -0.100546 7 H 0.504194 -0.023711 -0.041875 -0.001763 0.003259 0.000660 8 H -0.023711 0.490549 -0.041578 -0.000958 -0.001661 0.004070 9 C -0.041875 -0.041578 5.457154 0.392492 0.395859 0.282224 10 H -0.001763 -0.000958 0.392492 0.485563 -0.022789 -0.040129 11 H 0.003259 -0.001661 0.395859 -0.022789 0.495642 -0.047109 12 C 0.000660 0.004070 0.282224 -0.040129 -0.047109 5.311612 13 H 0.000554 -0.000031 -0.031269 -0.001477 0.001595 0.402280 14 C 0.000394 -0.000097 -0.086823 0.002426 0.000161 0.531488 15 H -0.000003 0.000001 0.002590 -0.000049 0.000042 -0.049976 16 H 0.000005 -0.000013 -0.002302 -0.000002 0.000581 -0.055784 13 14 15 16 1 C -0.000023 -0.035006 0.000737 -0.017640 2 H -0.000015 -0.010304 0.000144 -0.004697 3 H 0.000000 0.000499 -0.000017 -0.000258 4 C -0.000028 -0.005827 0.000228 -0.002505 5 H -0.000002 -0.000219 0.000003 0.000008 6 C 0.001035 0.001814 -0.000088 0.000601 7 H 0.000554 0.000394 -0.000003 0.000005 8 H -0.000031 -0.000097 0.000001 -0.000013 9 C -0.031269 -0.086823 0.002590 -0.002302 10 H -0.001477 0.002426 -0.000049 -0.000002 11 H 0.001595 0.000161 0.000042 0.000581 12 C 0.402280 0.531488 -0.049976 -0.055784 13 H 0.447434 -0.039953 -0.001531 0.001973 14 C -0.039953 5.231928 0.394719 0.408904 15 H -0.001531 0.394719 0.467496 -0.019478 16 H 0.001973 0.408904 -0.019478 0.475640 Mulliken atomic charges: 1 1 C -0.437290 2 H 0.203245 3 H 0.214831 4 C -0.207730 5 H 0.222676 6 C -0.438922 7 H 0.218684 8 H 0.231824 9 C -0.477728 10 H 0.224474 11 H 0.226233 12 C -0.225804 13 H 0.219458 14 C -0.394102 15 H 0.205182 16 H 0.214968 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019213 4 C 0.014946 6 C 0.011586 9 C -0.027021 12 C -0.006346 14 C 0.026048 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 598.6392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1603 Y= -0.3342 Z= -0.1328 Tot= 0.3937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0848 YY= -36.6560 ZZ= -38.6755 XY= 0.1477 XZ= 0.0762 YZ= 0.6401 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2793 YY= 2.1494 ZZ= 0.1299 XY= 0.1477 XZ= 0.0762 YZ= 0.6401 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0655 YYY= 1.6430 ZZZ= 0.0040 XYY= -0.0384 XXY= -0.6511 XXZ= -8.6366 XZZ= 1.0022 YZZ= -0.6990 YYZ= 0.3516 XYZ= -1.1894 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -433.8334 YYYY= -291.5478 ZZZZ= -103.7636 XXXY= -3.3124 XXXZ= 5.4612 YYYX= 5.5209 YYYZ= 0.0222 ZZZX= -2.5759 ZZZY= 2.2614 XXYY= -112.6418 XXZZ= -84.0221 YYZZ= -67.8356 XXYZ= -5.3546 YYXZ= 1.8443 ZZXY= -0.1201 N-N= 2.285941083192D+02 E-N=-9.954744798181D+02 KE= 2.312325855456D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026239798 0.038184009 0.042960720 2 1 -0.006726689 -0.006366971 0.012376062 3 1 -0.002124931 -0.004603930 -0.002044219 4 6 -0.008979593 -0.048295509 -0.019453593 5 1 0.000913422 0.003179235 0.000963781 6 6 -0.025414691 -0.004103727 0.000806643 7 1 0.003568540 0.009683818 0.001688049 8 1 0.008591627 -0.002284744 0.008031913 9 6 -0.012328412 0.023494983 -0.010190635 10 1 0.010188998 -0.001162252 -0.003180274 11 1 0.005450658 -0.006181396 -0.003434472 12 6 -0.037101679 -0.038110826 -0.001755284 13 1 0.003638457 0.002910183 0.001745781 14 6 0.045664534 0.025432472 -0.010331904 15 1 -0.004795702 -0.001094006 -0.000413155 16 1 -0.006784338 0.009318661 -0.017769412 ------------------------------------------------------------------- Cartesian Forces: Max 0.048295509 RMS 0.017767109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.108223845 RMS 0.026429788 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.47175773D-01 EMin= 2.36824045D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.32230953 RMS(Int)= 0.01526864 Iteration 2 RMS(Cart)= 0.02903465 RMS(Int)= 0.00106459 Iteration 3 RMS(Cart)= 0.00041677 RMS(Int)= 0.00104544 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00746 0.00000 -0.00791 -0.00791 2.01410 R2 2.02201 0.00212 0.00000 0.00225 0.00225 2.02426 R3 2.56096 -0.04877 0.00000 -0.03915 -0.03915 2.52181 R4 2.02201 0.00219 0.00000 0.00233 0.00233 2.02433 R5 2.91018 0.00665 0.00000 0.00847 0.00847 2.91865 R6 2.02201 0.01021 0.00000 0.01083 0.01083 2.03283 R7 2.02201 0.01142 0.00000 0.01212 0.01212 2.03412 R8 2.91018 0.03838 0.00000 0.04892 0.04892 2.95910 R9 2.02201 0.01025 0.00000 0.01088 0.01088 2.03288 R10 2.02201 0.00525 0.00000 0.00557 0.00557 2.02757 R11 2.91018 0.01512 0.00000 0.01927 0.01927 2.92944 R12 2.02201 0.00261 0.00000 0.00277 0.00277 2.02477 R13 2.56096 -0.04067 0.00000 -0.03264 -0.03264 2.52831 R14 2.02201 0.00293 0.00000 0.00311 0.00311 2.02511 R15 2.02201 -0.01432 0.00000 -0.01519 -0.01519 2.00682 A1 2.09440 -0.00953 0.00000 -0.01709 -0.01721 2.07719 A2 2.09440 0.00888 0.00000 0.01594 0.01582 2.11022 A3 2.09440 0.00064 0.00000 0.00115 0.00103 2.09543 A4 2.09440 -0.02219 0.00000 -0.03255 -0.03284 2.06156 A5 2.09440 0.04953 0.00000 0.07434 0.07406 2.16845 A6 2.09440 -0.02734 0.00000 -0.04179 -0.04206 2.05233 A7 1.91063 -0.01732 0.00000 -0.01426 -0.01347 1.89717 A8 1.91063 -0.04697 0.00000 -0.07673 -0.07829 1.83235 A9 1.91063 0.10822 0.00000 0.16764 0.16786 2.07849 A10 1.91063 0.01253 0.00000 0.00181 -0.00057 1.91006 A11 1.91063 -0.04288 0.00000 -0.06808 -0.06922 1.84141 A12 1.91063 -0.01358 0.00000 -0.01037 -0.00936 1.90128 A13 1.91063 -0.02606 0.00000 -0.05414 -0.05246 1.85818 A14 1.91063 -0.00181 0.00000 0.01613 0.01297 1.92360 A15 1.91063 0.05537 0.00000 0.08652 0.08518 1.99582 A16 1.91063 0.00422 0.00000 -0.00484 -0.00475 1.90589 A17 1.91063 -0.03017 0.00000 -0.06311 -0.06138 1.84926 A18 1.91063 -0.00155 0.00000 0.01943 0.01610 1.92673 A19 2.09440 -0.04121 0.00000 -0.06300 -0.06306 2.03133 A20 2.09440 0.07459 0.00000 0.11195 0.11188 2.20627 A21 2.09440 -0.03338 0.00000 -0.04895 -0.04902 2.04538 A22 2.09440 -0.00401 0.00000 -0.00720 -0.00725 2.08715 A23 2.09440 0.01595 0.00000 0.02862 0.02857 2.12297 A24 2.09440 -0.01194 0.00000 -0.02142 -0.02147 2.07292 D1 -3.14159 0.01532 0.00000 0.05042 0.05048 -3.09111 D2 0.00000 0.00223 0.00000 0.00517 0.00510 0.00510 D3 0.00000 0.00626 0.00000 0.02172 0.02179 0.02179 D4 3.14159 -0.00683 0.00000 -0.02353 -0.02359 3.11800 D5 2.61799 0.02978 0.00000 0.09622 0.09651 2.71450 D6 -1.57080 0.00575 0.00000 0.04271 0.04451 -1.52629 D7 0.52360 0.02663 0.00000 0.08567 0.08345 0.60704 D8 -0.52360 0.01670 0.00000 0.05097 0.05135 -0.47225 D9 1.57080 -0.00733 0.00000 -0.00254 -0.00065 1.57015 D10 -2.61799 0.01354 0.00000 0.04043 0.03829 -2.57970 D11 -3.14159 0.01478 0.00000 0.04494 0.04316 -3.09843 D12 -1.04720 0.00288 0.00000 0.01573 0.01368 -1.03351 D13 1.04720 0.03379 0.00000 0.10240 0.10179 1.14899 D14 1.04720 -0.00402 0.00000 0.00144 0.00216 1.04936 D15 3.14159 -0.01592 0.00000 -0.02777 -0.02732 3.11427 D16 -1.04720 0.01499 0.00000 0.05889 0.06078 -0.98641 D17 -1.04720 0.01521 0.00000 0.04727 0.04743 -0.99977 D18 1.04720 0.00331 0.00000 0.01806 0.01795 1.06515 D19 3.14159 0.03422 0.00000 0.10473 0.10605 -3.03554 D20 1.57080 -0.02123 0.00000 -0.06649 -0.06763 1.50317 D21 -1.57080 -0.02774 0.00000 -0.08898 -0.09006 -1.66086 D22 -0.52360 -0.00474 0.00000 -0.01452 -0.01414 -0.53774 D23 2.61799 -0.01125 0.00000 -0.03701 -0.03657 2.58142 D24 -2.61799 0.00952 0.00000 0.01815 0.01882 -2.59917 D25 0.52360 0.00301 0.00000 -0.00434 -0.00361 0.51999 D26 3.14159 0.00269 0.00000 0.00947 0.00951 -3.13208 D27 0.00000 -0.00313 0.00000 -0.00898 -0.00893 -0.00893 D28 0.00000 -0.00381 0.00000 -0.01303 -0.01308 -0.01308 D29 3.14159 -0.00964 0.00000 -0.03147 -0.03152 3.11007 Item Value Threshold Converged? Maximum Force 0.108224 0.000450 NO RMS Force 0.026430 0.000300 NO Maximum Displacement 1.237257 0.001800 NO RMS Displacement 0.331475 0.001200 NO Predicted change in Energy=-7.061692D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152738 -0.699955 0.541461 2 1 0 -1.841074 -1.426614 -0.173235 3 1 0 -3.043842 -0.877949 1.108648 4 6 0 -1.432479 0.402662 0.756664 5 1 0 -1.761778 1.080150 1.518313 6 6 0 -0.119132 0.740841 0.017620 7 1 0 0.022944 1.806966 0.037194 8 1 0 0.655307 0.265588 0.594718 9 6 0 0.038300 0.325052 -1.483824 10 1 0 1.031410 0.615511 -1.778130 11 1 0 -0.063464 -0.738088 -1.586735 12 6 0 -0.924639 1.056309 -2.453936 13 1 0 -0.595711 2.005907 -2.825564 14 6 0 -2.108037 0.606861 -2.887076 15 1 0 -2.683369 1.202345 -3.567380 16 1 0 -2.489063 -0.337732 -2.586537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065814 0.000000 3 H 1.071191 1.841442 0.000000 4 C 1.334485 2.092347 2.088145 0.000000 5 H 2.067816 3.025143 2.376061 1.071231 0.000000 6 C 2.546734 2.774774 3.516355 1.544484 2.250666 7 H 3.357458 3.738300 4.214494 2.146617 2.430475 8 H 2.969887 3.112108 3.905830 2.098539 2.712718 9 C 3.154847 2.884098 4.203298 2.681231 3.580961 10 H 4.153281 3.872612 5.212637 3.541360 4.345610 11 H 2.982572 2.373172 4.020858 2.943982 3.978892 12 C 3.683082 3.493760 4.574317 3.315586 4.059573 13 H 4.591609 4.513089 5.457837 4.012846 4.591950 14 C 3.669418 3.401650 4.364195 3.711458 4.444249 15 H 4.558824 4.375054 5.130574 4.571824 5.169964 16 H 3.166810 2.725725 3.775447 3.583510 4.403308 6 7 8 9 10 6 C 0.000000 7 H 1.075729 0.000000 8 H 1.076412 1.756862 0.000000 9 C 1.565886 2.123629 2.169002 0.000000 10 H 2.136393 2.394153 2.427819 1.075755 0.000000 11 H 2.182724 3.020250 2.506538 1.072946 1.751459 12 C 2.618579 2.768958 3.523601 1.550195 2.115926 13 H 3.148209 2.935591 4.036346 2.242211 2.382823 14 C 3.522919 3.812176 4.458187 2.579786 3.329559 15 H 4.431763 4.547817 5.417317 3.538125 4.164777 16 H 3.682598 4.218278 4.513473 2.835987 3.735762 11 12 13 14 15 11 H 0.000000 12 C 2.171065 0.000000 13 H 3.057367 1.071465 0.000000 14 C 2.771291 1.337926 2.061126 0.000000 15 H 3.814726 2.086675 2.356759 1.071644 0.000000 16 H 2.653945 2.099609 3.022343 1.061961 1.836204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.732440 1.147929 0.328432 2 1 0 1.200704 1.186226 1.251334 3 1 0 2.368741 1.967118 0.061038 4 6 0 1.638622 0.085105 -0.473100 5 1 0 2.228629 0.073346 -1.367130 6 6 0 0.776335 -1.159576 -0.168699 7 1 0 0.530079 -1.643980 -1.097086 8 1 0 1.412778 -1.803478 0.413532 9 6 0 -0.585509 -0.977089 0.582355 10 1 0 -0.989630 -1.963787 0.725050 11 1 0 -0.422700 -0.520641 1.539622 12 6 0 -1.655572 -0.189785 -0.216533 13 1 0 -2.261805 -0.760473 -0.890947 14 6 0 -1.908508 1.120959 -0.126986 15 1 0 -2.683822 1.552456 -0.727918 16 1 0 -1.369822 1.747953 0.539690 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0987018 2.4701260 1.8952543 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.6439631146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.680197907 A.U. after 13 cycles Convg = 0.9932D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016070940 0.026025077 0.009497626 2 1 -0.003332433 -0.004931593 -0.004107636 3 1 -0.001184002 -0.004178369 -0.000927208 4 6 -0.006243847 -0.024116636 -0.022031187 5 1 0.002374506 0.005472556 -0.000120846 6 6 -0.017005208 0.001666440 -0.000613128 7 1 0.002802411 0.005810200 0.006617144 8 1 0.010762291 0.001517824 0.000319634 9 6 -0.021806528 0.011126361 -0.002947968 10 1 0.007971878 -0.003850625 0.000051058 11 1 -0.000268603 -0.006602616 -0.002261922 12 6 -0.018580939 -0.017365942 0.003603311 13 1 0.003895521 0.003999508 0.003106289 14 6 0.033555123 0.013656968 0.008731767 15 1 -0.003435412 -0.002006873 -0.000551815 16 1 -0.005575697 -0.006222278 0.001634879 ------------------------------------------------------------------- Cartesian Forces: Max 0.033555123 RMS 0.010847867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026710048 RMS 0.006845245 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= -2.43D-02 DEPred=-7.06D-02 R= 3.45D-01 Trust test= 3.45D-01 RLast= 4.02D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00283 0.01224 0.01265 Eigenvalues --- 0.02681 0.02682 0.02683 0.02711 0.03410 Eigenvalues --- 0.04373 0.05377 0.05478 0.09421 0.10136 Eigenvalues --- 0.12936 0.13609 0.15896 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16059 0.21868 0.22016 Eigenvalues --- 0.22114 0.27642 0.28405 0.28519 0.36864 Eigenvalues --- 0.36996 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.51543 Eigenvalues --- 0.53720 0.66742 RFO step: Lambda=-7.49883657D-03 EMin= 2.36808244D-03 Quartic linear search produced a step of -0.18724. Iteration 1 RMS(Cart)= 0.10097909 RMS(Int)= 0.00409303 Iteration 2 RMS(Cart)= 0.00546331 RMS(Int)= 0.00024620 Iteration 3 RMS(Cart)= 0.00001837 RMS(Int)= 0.00024544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01410 0.00514 0.00148 0.00648 0.00796 2.02206 R2 2.02426 0.00119 -0.00042 0.00384 0.00342 2.02768 R3 2.52181 -0.02093 0.00733 -0.05443 -0.04710 2.47471 R4 2.02433 0.00265 -0.00044 0.00701 0.00657 2.03091 R5 2.91865 -0.01462 -0.00159 -0.03596 -0.03755 2.88110 R6 2.03283 0.00625 -0.00203 0.01962 0.01759 2.05042 R7 2.03412 0.00724 -0.00227 0.02249 0.02022 2.05435 R8 2.95910 -0.00940 -0.00916 0.00104 -0.00812 2.95098 R9 2.03288 0.00631 -0.00204 0.01977 0.01773 2.05061 R10 2.02757 0.00678 -0.00104 0.01774 0.01670 2.04427 R11 2.92944 -0.02021 -0.00361 -0.04552 -0.04912 2.88032 R12 2.02477 0.00366 -0.00052 0.00944 0.00892 2.03370 R13 2.52831 -0.02671 0.00611 -0.05917 -0.05305 2.47526 R14 2.02511 0.00108 -0.00058 0.00410 0.00352 2.02863 R15 2.00682 0.00800 0.00284 0.00842 0.01126 2.01808 A1 2.07719 -0.00588 0.00322 -0.03677 -0.03378 2.04341 A2 2.11022 0.00327 -0.00296 0.02398 0.02079 2.13100 A3 2.09543 0.00265 -0.00019 0.01369 0.01327 2.10870 A4 2.06156 0.00290 0.00615 0.00001 0.00606 2.06762 A5 2.16845 0.00460 -0.01387 0.05620 0.04223 2.21068 A6 2.05233 -0.00750 0.00788 -0.05528 -0.04751 2.00482 A7 1.89717 0.00229 0.00252 -0.00726 -0.00488 1.89229 A8 1.83235 0.01052 0.01466 0.00774 0.02268 1.85502 A9 2.07849 -0.01812 -0.03143 0.02519 -0.00629 2.07221 A10 1.91006 -0.00534 0.00011 -0.02214 -0.02148 1.88858 A11 1.84141 0.01012 0.01296 0.01120 0.02442 1.86584 A12 1.90128 0.00040 0.00175 -0.01919 -0.01755 1.88372 A13 1.85818 0.00093 0.00982 -0.01203 -0.00255 1.85563 A14 1.92360 0.00470 -0.00243 0.00729 0.00537 1.92897 A15 1.99582 -0.01008 -0.01595 0.00884 -0.00692 1.98890 A16 1.90589 -0.00309 0.00089 -0.01351 -0.01255 1.89334 A17 1.84926 0.00586 0.01149 0.01771 0.02891 1.87817 A18 1.92673 0.00176 -0.00301 -0.00926 -0.01164 1.91509 A19 2.03133 -0.00228 0.01181 -0.04716 -0.03556 1.99577 A20 2.20627 -0.00474 -0.02095 0.04271 0.02155 2.22783 A21 2.04538 0.00703 0.00918 0.00511 0.01408 2.05945 A22 2.08715 0.00342 0.00136 0.01318 0.01438 2.10153 A23 2.12297 0.00101 -0.00535 0.01917 0.01366 2.13663 A24 2.07292 -0.00441 0.00402 -0.03187 -0.02800 2.04493 D1 -3.09111 -0.00195 -0.00945 -0.06237 -0.07211 3.11996 D2 0.00510 -0.00215 -0.00096 -0.03879 -0.03945 -0.03435 D3 0.02179 -0.00049 -0.00408 -0.02568 -0.03005 -0.00826 D4 3.11800 -0.00069 0.00442 -0.00209 0.00261 3.12062 D5 2.71450 0.00083 -0.01807 -0.07946 -0.09740 2.61710 D6 -1.52629 0.00117 -0.00833 -0.10451 -0.11296 -1.63925 D7 0.60704 -0.00169 -0.01562 -0.10673 -0.12177 0.48528 D8 -0.47225 0.00088 -0.00961 -0.05468 -0.06456 -0.53681 D9 1.57015 0.00122 0.00012 -0.07973 -0.08013 1.49002 D10 -2.57970 -0.00164 -0.00717 -0.08195 -0.08893 -2.66864 D11 -3.09843 0.00067 -0.00808 -0.01790 -0.02566 -3.12409 D12 -1.03351 0.00003 -0.00256 -0.03705 -0.03923 -1.07275 D13 1.14899 -0.00153 -0.01906 -0.03676 -0.05572 1.09327 D14 1.04936 0.00152 -0.00040 -0.03473 -0.03530 1.01406 D15 3.11427 0.00088 0.00512 -0.05388 -0.04887 3.06540 D16 -0.98641 -0.00068 -0.01138 -0.05358 -0.06535 -1.05177 D17 -0.99977 0.00217 -0.00888 -0.00545 -0.01432 -1.01409 D18 1.06515 0.00154 -0.00336 -0.02460 -0.02789 1.03725 D19 -3.03554 -0.00002 -0.01986 -0.02431 -0.04438 -3.07992 D20 1.50317 -0.00126 0.01266 -0.02587 -0.01281 1.49036 D21 -1.66086 -0.00066 0.01686 0.01063 0.02747 -1.63339 D22 -0.53774 -0.00067 0.00265 -0.02753 -0.02479 -0.56253 D23 2.58142 -0.00008 0.00685 0.00897 0.01548 2.59691 D24 -2.59917 -0.00128 -0.00352 -0.01681 -0.02019 -2.61936 D25 0.51999 -0.00069 0.00068 0.01969 0.02009 0.54008 D26 -3.13208 -0.00049 -0.00178 -0.02362 -0.02570 3.12540 D27 -0.00893 0.00073 0.00167 0.00660 0.00797 -0.00096 D28 -0.01308 0.00001 0.00245 0.01255 0.01530 0.00222 D29 3.11007 0.00123 0.00590 0.04277 0.04897 -3.12414 Item Value Threshold Converged? Maximum Force 0.026710 0.000450 NO RMS Force 0.006845 0.000300 NO Maximum Displacement 0.357443 0.001800 NO RMS Displacement 0.101187 0.001200 NO Predicted change in Energy=-2.198236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196926 -0.622995 0.449607 2 1 0 -2.001088 -1.291778 -0.362386 3 1 0 -3.083770 -0.801714 1.026578 4 6 0 -1.405792 0.382402 0.729315 5 1 0 -1.669154 1.029702 1.545797 6 6 0 -0.106347 0.743457 0.018312 7 1 0 0.029023 1.818447 0.076422 8 1 0 0.692250 0.269485 0.583476 9 6 0 0.064271 0.344745 -1.481850 10 1 0 1.054483 0.677863 -1.775173 11 1 0 0.016048 -0.729864 -1.596494 12 6 0 -0.940906 1.007474 -2.416515 13 1 0 -0.651902 1.986786 -2.756519 14 6 0 -2.092200 0.531177 -2.820706 15 1 0 -2.719942 1.107922 -3.473177 16 1 0 -2.455411 -0.425254 -2.514485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070026 0.000000 3 H 1.073000 1.828000 0.000000 4 C 1.309563 2.085442 2.075117 0.000000 5 H 2.052214 3.023345 2.371669 1.074709 0.000000 6 C 2.534507 2.806628 3.502743 1.524613 2.203977 7 H 3.324869 3.739974 4.178220 2.132413 2.380123 8 H 3.026843 3.253655 3.949954 2.106133 2.660868 9 C 3.127309 2.863061 4.185301 2.655514 3.555359 10 H 4.148920 3.900253 5.211919 3.523168 4.309389 11 H 3.015825 2.430557 4.061347 2.944173 3.976176 12 C 3.528551 3.260367 4.440712 3.240846 4.028742 13 H 4.413310 4.277986 5.291649 3.910683 4.523355 14 C 3.469586 3.061830 4.190633 3.618831 4.415184 15 H 4.319474 3.994037 4.901722 4.462546 5.128390 16 H 2.981905 2.364065 3.616032 3.503748 4.384175 6 7 8 9 10 6 C 0.000000 7 H 1.085037 0.000000 8 H 1.087114 1.759618 0.000000 9 C 1.561591 2.145052 2.159998 0.000000 10 H 2.137385 2.404351 2.420994 1.085138 0.000000 11 H 2.189350 3.048394 2.491630 1.081783 1.758400 12 C 2.587387 2.795205 3.494534 1.524201 2.121683 13 H 3.089205 2.918485 3.988914 2.198632 2.363910 14 C 3.471124 3.814446 4.405689 2.545125 3.319077 15 H 4.376553 4.545471 5.366793 3.507088 4.161064 16 H 3.646786 4.233131 4.470771 2.829847 3.752706 11 12 13 14 15 11 H 0.000000 12 C 2.146284 0.000000 13 H 3.028532 1.076187 0.000000 14 C 2.744746 1.309851 2.048750 0.000000 15 H 3.792761 2.071617 2.358558 1.073505 0.000000 16 H 2.653979 2.087111 3.021450 1.067920 1.827483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603790 1.197875 0.300337 2 1 0 0.945554 1.328323 1.133803 3 1 0 2.245173 2.021136 0.050943 4 6 0 1.625957 0.093192 -0.402614 5 1 0 2.296223 0.032579 -1.240509 6 6 0 0.796118 -1.161270 -0.153346 7 1 0 0.616850 -1.648673 -1.106030 8 1 0 1.412807 -1.819026 0.453999 9 6 0 -0.590253 -1.016529 0.550637 10 1 0 -0.992537 -2.020271 0.641166 11 1 0 -0.470179 -0.604388 1.543601 12 6 0 -1.598517 -0.184585 -0.233238 13 1 0 -2.152773 -0.738461 -0.970939 14 6 0 -1.838981 1.097874 -0.118421 15 1 0 -2.570575 1.571775 -0.745000 16 1 0 -1.319224 1.717668 0.578832 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0556639 2.6553941 1.9674733 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 221.3351120914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.683459024 A.U. after 13 cycles Convg = 0.1779D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003060688 -0.003841284 -0.000269976 2 1 -0.000777495 -0.002622537 -0.000135461 3 1 -0.000432937 -0.001861232 -0.000701091 4 6 0.005067619 0.006257253 -0.007252404 5 1 0.001876146 0.000966011 0.001394193 6 6 -0.003650432 0.001276305 -0.001115404 7 1 0.001293043 -0.000364692 0.003073258 8 1 0.003482847 0.003825719 -0.001100972 9 6 -0.011310288 -0.001469973 -0.000349780 10 1 0.000802872 -0.004140679 0.000007944 11 1 0.001126664 -0.001560812 0.001191058 12 6 0.010812295 0.008509744 0.007871500 13 1 0.000707497 0.001254833 0.000651157 14 6 -0.002659866 -0.001245160 -0.002227663 15 1 -0.001498444 -0.001731896 -0.000149263 16 1 -0.001778833 -0.003251600 -0.000887095 ------------------------------------------------------------------- Cartesian Forces: Max 0.011310288 RMS 0.003695084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009208052 RMS 0.002789900 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.26D-03 DEPred=-2.20D-03 R= 1.48D+00 SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8589D-01 Trust test= 1.48D+00 RLast= 3.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00237 0.00293 0.01255 0.01320 Eigenvalues --- 0.02674 0.02682 0.02683 0.02830 0.03398 Eigenvalues --- 0.04424 0.05338 0.05439 0.09325 0.10119 Eigenvalues --- 0.12975 0.13348 0.14964 0.15999 0.16000 Eigenvalues --- 0.16000 0.16054 0.16068 0.21233 0.22060 Eigenvalues --- 0.22073 0.27273 0.28287 0.28592 0.36422 Eigenvalues --- 0.36939 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.43680 Eigenvalues --- 0.53994 0.78900 RFO step: Lambda=-7.54390285D-03 EMin= 2.26231185D-03 Quartic linear search produced a step of -0.09365. Iteration 1 RMS(Cart)= 0.13537986 RMS(Int)= 0.00787022 Iteration 2 RMS(Cart)= 0.01789517 RMS(Int)= 0.00045423 Iteration 3 RMS(Cart)= 0.00014089 RMS(Int)= 0.00045055 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00045055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02206 0.00160 -0.00075 0.01061 0.00987 2.03192 R2 2.02768 0.00029 -0.00032 0.00093 0.00061 2.02829 R3 2.47471 0.00921 0.00441 0.01771 0.02212 2.49683 R4 2.03091 0.00118 -0.00062 0.00430 0.00368 2.03459 R5 2.88110 -0.00527 0.00352 -0.03472 -0.03120 2.84990 R6 2.05042 -0.00004 -0.00165 0.00125 -0.00039 2.05003 R7 2.05435 0.00032 -0.00189 0.00251 0.00061 2.05496 R8 2.95098 -0.00535 0.00076 -0.04274 -0.04198 2.90900 R9 2.05061 -0.00054 -0.00166 0.00000 -0.00166 2.04895 R10 2.04427 0.00137 -0.00156 0.00695 0.00539 2.04966 R11 2.88032 -0.00537 0.00460 -0.04412 -0.03952 2.84080 R12 2.03370 0.00113 -0.00084 0.00481 0.00397 2.03767 R13 2.47526 0.00849 0.00497 0.01119 0.01616 2.49141 R14 2.02863 0.00004 -0.00033 -0.00008 -0.00041 2.02823 R15 2.01808 0.00326 -0.00105 0.01941 0.01836 2.03643 A1 2.04341 -0.00265 0.00316 -0.02006 -0.01696 2.02645 A2 2.13100 0.00132 -0.00195 0.00831 0.00630 2.13731 A3 2.10870 0.00134 -0.00124 0.01198 0.01068 2.11938 A4 2.06762 0.00167 -0.00057 0.02599 0.02473 2.09235 A5 2.21068 0.00037 -0.00396 -0.01619 -0.02080 2.18988 A6 2.00482 -0.00205 0.00445 -0.01047 -0.00664 1.99818 A7 1.89229 0.00219 0.00046 0.02043 0.02202 1.91430 A8 1.85502 0.00419 -0.00212 0.06412 0.06123 1.91625 A9 2.07221 -0.00842 0.00059 -0.10603 -0.10453 1.96768 A10 1.88858 -0.00314 0.00201 -0.04081 -0.03959 1.84899 A11 1.86584 0.00405 -0.00229 0.06307 0.06132 1.92716 A12 1.88372 0.00116 0.00164 -0.00078 0.00177 1.88549 A13 1.85563 0.00062 0.00024 0.00499 0.00545 1.86108 A14 1.92897 0.00096 -0.00050 0.01539 0.01528 1.94426 A15 1.98890 -0.00429 0.00065 -0.05260 -0.05167 1.93722 A16 1.89334 -0.00189 0.00118 -0.02641 -0.02556 1.86778 A17 1.87817 0.00106 -0.00271 0.02607 0.02314 1.90130 A18 1.91509 0.00346 0.00109 0.03203 0.03315 1.94825 A19 1.99577 0.00141 0.00333 0.01966 0.02284 2.01861 A20 2.22783 -0.00460 -0.00202 -0.06094 -0.06311 2.16471 A21 2.05945 0.00320 -0.00132 0.04174 0.04027 2.09973 A22 2.10153 0.00209 -0.00135 0.02020 0.01877 2.12031 A23 2.13663 0.00048 -0.00128 -0.00430 -0.00565 2.13098 A24 2.04493 -0.00256 0.00262 -0.01562 -0.01307 2.03185 D1 3.11996 0.00162 0.00675 0.03978 0.04691 -3.11632 D2 -0.03435 0.00019 0.00369 -0.02835 -0.02502 -0.05937 D3 -0.00826 0.00033 0.00281 0.01920 0.02238 0.01412 D4 3.12062 -0.00110 -0.00024 -0.04894 -0.04955 3.07107 D5 2.61710 0.00178 0.00912 0.13026 0.13896 2.75606 D6 -1.63925 0.00136 0.01058 0.12581 0.13707 -1.50218 D7 0.48528 0.00062 0.01140 0.10532 0.11564 0.60092 D8 -0.53681 0.00042 0.00605 0.06448 0.07065 -0.46616 D9 1.49002 0.00000 0.00750 0.06002 0.06876 1.55878 D10 -2.66864 -0.00075 0.00833 0.03954 0.04733 -2.62131 D11 -3.12409 0.00132 0.00240 0.15395 0.15563 -2.96847 D12 -1.07275 -0.00006 0.00367 0.13347 0.13634 -0.93641 D13 1.09327 0.00206 0.00522 0.14857 0.15295 1.24621 D14 1.01406 0.00097 0.00331 0.14884 0.15267 1.16672 D15 3.06540 -0.00042 0.00458 0.12836 0.13338 -3.08440 D16 -1.05177 0.00171 0.00612 0.14346 0.14999 -0.90178 D17 -1.01409 0.00197 0.00134 0.16452 0.16626 -0.84783 D18 1.03725 0.00059 0.00261 0.14404 0.14698 1.18423 D19 -3.07992 0.00271 0.00416 0.15914 0.16358 -2.91633 D20 1.49036 -0.00167 0.00120 -0.15752 -0.15640 1.33396 D21 -1.63339 -0.00247 -0.00257 -0.18934 -0.19178 -1.82517 D22 -0.56253 -0.00061 0.00232 -0.15005 -0.14756 -0.71009 D23 2.59691 -0.00141 -0.00145 -0.18187 -0.18294 2.41397 D24 -2.61936 -0.00086 0.00189 -0.15098 -0.14949 -2.76885 D25 0.54008 -0.00165 -0.00188 -0.18280 -0.18487 0.35521 D26 3.12540 0.00055 0.00241 0.01919 0.02175 -3.13604 D27 -0.00096 -0.00070 -0.00075 -0.00379 -0.00439 -0.00535 D28 0.00222 -0.00025 -0.00143 -0.01339 -0.01497 -0.01275 D29 -3.12414 -0.00150 -0.00459 -0.03638 -0.04111 3.11793 Item Value Threshold Converged? Maximum Force 0.009208 0.000450 NO RMS Force 0.002790 0.000300 NO Maximum Displacement 0.453006 0.001800 NO RMS Displacement 0.134930 0.001200 NO Predicted change in Energy=-5.635763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.103831 -0.684886 0.452019 2 1 0 -1.797926 -1.422497 -0.268058 3 1 0 -2.995025 -0.907833 1.007079 4 6 0 -1.423697 0.428809 0.659018 5 1 0 -1.754994 1.128449 1.407309 6 6 0 -0.118928 0.793387 -0.003577 7 1 0 0.019411 1.868864 0.029008 8 1 0 0.710211 0.368515 0.557254 9 6 0 -0.024736 0.283479 -1.452990 10 1 0 1.000425 0.438142 -1.770387 11 1 0 -0.217559 -0.782308 -1.510856 12 6 0 -0.938385 1.061763 -2.358196 13 1 0 -0.595110 2.046117 -2.633722 14 6 0 -2.082697 0.601660 -2.824063 15 1 0 -2.701603 1.191597 -3.472818 16 1 0 -2.442918 -0.385404 -2.584820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075248 0.000000 3 H 1.073324 1.823156 0.000000 4 C 1.321267 2.104008 2.092087 0.000000 5 H 2.079050 3.052216 2.417499 1.076658 0.000000 6 C 2.516485 2.792692 3.491061 1.508103 2.186225 7 H 3.347945 3.771475 4.213489 2.133831 2.365680 8 H 3.006586 3.190551 3.944639 2.137185 2.716124 9 C 2.981514 2.731048 4.036555 2.537478 3.448054 10 H 3.979533 3.680997 5.048721 3.431977 4.262231 11 H 2.724039 2.109964 3.751009 2.762232 3.811874 12 C 3.508041 3.358428 4.408418 3.120855 3.853612 13 H 4.388213 4.367427 5.266958 3.760902 4.303183 14 C 3.519710 3.272838 4.217648 3.549086 4.276611 15 H 4.391226 4.233274 4.956125 4.391692 4.971488 16 H 3.070351 2.618962 3.671442 3.496318 4.324590 6 7 8 9 10 6 C 0.000000 7 H 1.084828 0.000000 8 H 1.087437 1.734156 0.000000 9 C 1.539375 2.170648 2.142070 0.000000 10 H 2.121501 2.499435 2.346697 1.084259 0.000000 11 H 2.182757 3.075069 2.542092 1.084634 1.743657 12 C 2.507541 2.695835 3.420279 1.503288 2.119765 13 H 2.951905 2.738464 3.834129 2.196895 2.424182 14 C 3.442134 3.763599 4.391811 2.493247 3.262301 15 H 4.343318 4.486133 5.344102 3.474190 4.143787 16 H 3.667873 4.239916 4.514781 2.752462 3.632924 11 12 13 14 15 11 H 0.000000 12 C 2.153641 0.000000 13 H 3.066490 1.078288 0.000000 14 C 2.668074 1.318400 2.082211 0.000000 15 H 3.730425 2.090019 2.423139 1.073291 0.000000 16 H 2.502629 2.099827 3.054355 1.077633 1.828221 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.614497 1.165653 0.308113 2 1 0 1.083624 1.231281 1.240865 3 1 0 2.226415 2.009606 0.052530 4 6 0 1.535719 0.107910 -0.479745 5 1 0 2.103579 0.076485 -1.393933 6 6 0 0.776476 -1.158189 -0.171657 7 1 0 0.549516 -1.681788 -1.094254 8 1 0 1.403509 -1.831872 0.407568 9 6 0 -0.512027 -0.899249 0.629833 10 1 0 -0.879920 -1.868430 0.947573 11 1 0 -0.310700 -0.326014 1.528332 12 6 0 -1.555558 -0.238228 -0.226888 13 1 0 -2.064662 -0.884049 -0.924335 14 6 0 -1.873071 1.039010 -0.149263 15 1 0 -2.629403 1.467847 -0.778560 16 1 0 -1.398179 1.705496 0.551855 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2072302 2.6889680 2.0594963 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4452989218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.685364254 A.U. after 12 cycles Convg = 0.6319D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002664022 0.005359889 0.002745961 2 1 -0.001501242 0.001239980 0.002301460 3 1 -0.000475916 0.000655990 -0.000670515 4 6 -0.001358616 -0.007099251 0.008091642 5 1 -0.003286068 -0.001670911 -0.000553271 6 6 0.001127999 -0.004092750 0.000568996 7 1 -0.001173033 0.000060529 -0.003304527 8 1 -0.001768894 -0.000462657 0.003139262 9 6 0.009120096 0.005835752 -0.003319483 10 1 0.001504585 -0.001664426 -0.003319127 11 1 -0.000864214 0.003201077 0.001137926 12 6 -0.004276522 -0.006056606 -0.006508279 13 1 -0.002161882 -0.000494397 0.001940615 14 6 0.002271215 0.001636130 -0.002006665 15 1 -0.001041488 0.000005413 0.000314317 16 1 0.001219957 0.003546239 -0.000558313 ------------------------------------------------------------------- Cartesian Forces: Max 0.009120096 RMS 0.003288380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018460149 RMS 0.004069631 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.91D-03 DEPred=-5.64D-03 R= 3.38D-01 Trust test= 3.38D-01 RLast= 7.00D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00236 0.00538 0.01274 0.01576 Eigenvalues --- 0.02678 0.02682 0.02692 0.02854 0.03878 Eigenvalues --- 0.04966 0.05327 0.05774 0.08958 0.09275 Eigenvalues --- 0.12592 0.13146 0.14688 0.15995 0.16000 Eigenvalues --- 0.16029 0.16054 0.16368 0.21031 0.21968 Eigenvalues --- 0.22325 0.27938 0.28370 0.28765 0.36811 Eigenvalues --- 0.36980 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37311 0.37365 0.48800 Eigenvalues --- 0.54385 0.82663 RFO step: Lambda=-2.07130935D-03 EMin= 2.22670443D-03 Quartic linear search produced a step of -0.33274. Iteration 1 RMS(Cart)= 0.08510010 RMS(Int)= 0.00385092 Iteration 2 RMS(Cart)= 0.00483559 RMS(Int)= 0.00018591 Iteration 3 RMS(Cart)= 0.00001111 RMS(Int)= 0.00018566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03192 -0.00282 -0.00328 -0.00160 -0.00488 2.02704 R2 2.02829 -0.00009 -0.00020 -0.00021 -0.00041 2.02788 R3 2.49683 -0.00716 -0.00736 0.00166 -0.00570 2.49113 R4 2.03459 -0.00046 -0.00123 -0.00003 -0.00125 2.03334 R5 2.84990 0.00903 0.01038 0.01100 0.02138 2.87128 R6 2.05003 -0.00019 0.00013 -0.00164 -0.00151 2.04851 R7 2.05496 0.00045 -0.00020 -0.00043 -0.00064 2.05432 R8 2.90900 0.00996 0.01397 0.00606 0.02003 2.92903 R9 2.04895 0.00216 0.00055 0.00190 0.00246 2.05141 R10 2.04966 -0.00305 -0.00179 -0.00439 -0.00618 2.04348 R11 2.84080 0.00582 0.01315 0.00114 0.01429 2.85509 R12 2.03767 -0.00164 -0.00132 -0.00202 -0.00334 2.03433 R13 2.49141 -0.00314 -0.00538 0.00446 -0.00092 2.49050 R14 2.02823 0.00041 0.00013 0.00028 0.00041 2.02864 R15 2.03643 -0.00378 -0.00611 -0.00037 -0.00648 2.02995 A1 2.02645 -0.00058 0.00564 -0.00457 0.00099 2.02744 A2 2.13731 0.00154 -0.00210 0.00563 0.00345 2.14075 A3 2.11938 -0.00095 -0.00355 -0.00087 -0.00451 2.11486 A4 2.09235 -0.00704 -0.00823 -0.01205 -0.02071 2.07164 A5 2.18988 0.00697 0.00692 0.00680 0.01330 2.20318 A6 1.99818 0.00013 0.00221 0.00832 0.01011 2.00829 A7 1.91430 -0.00398 -0.00733 -0.00743 -0.01483 1.89947 A8 1.91625 -0.00859 -0.02037 0.00214 -0.01859 1.89766 A9 1.96768 0.01846 0.03478 0.00757 0.04205 2.00973 A10 1.84899 0.00329 0.01317 -0.00382 0.00959 1.85858 A11 1.92716 -0.00917 -0.02040 -0.01253 -0.03282 1.89434 A12 1.88549 -0.00099 -0.00059 0.01375 0.01280 1.89829 A13 1.86108 0.00075 -0.00181 0.02737 0.02532 1.88640 A14 1.94426 -0.00254 -0.00509 -0.01604 -0.02127 1.92299 A15 1.93722 0.00575 0.01719 -0.00661 0.01020 1.94742 A16 1.86778 0.00043 0.00850 -0.00655 0.00227 1.87004 A17 1.90130 -0.00292 -0.00770 0.01380 0.00577 1.90707 A18 1.94825 -0.00162 -0.01103 -0.00937 -0.02052 1.92773 A19 2.01861 -0.00289 -0.00760 0.00609 -0.00179 2.01683 A20 2.16471 0.00714 0.02100 -0.00882 0.01190 2.17661 A21 2.09973 -0.00424 -0.01340 0.00329 -0.01039 2.08933 A22 2.12031 0.00099 -0.00625 0.00998 0.00366 2.12397 A23 2.13098 -0.00060 0.00188 -0.00749 -0.00568 2.12530 A24 2.03185 -0.00038 0.00435 -0.00232 0.00195 2.03381 D1 -3.11632 -0.00030 -0.01561 -0.02952 -0.04491 3.12196 D2 -0.05937 0.00070 0.00833 0.01755 0.02565 -0.03371 D3 0.01412 0.00040 -0.00745 -0.00882 -0.01604 -0.00192 D4 3.07107 0.00140 0.01649 0.03825 0.05452 3.12558 D5 2.75606 0.00079 -0.04624 -0.04459 -0.09102 2.66505 D6 -1.50218 -0.00246 -0.04561 -0.05225 -0.09816 -1.60034 D7 0.60092 0.00256 -0.03848 -0.02824 -0.06669 0.53423 D8 -0.46616 0.00141 -0.02351 -0.00063 -0.02402 -0.49018 D9 1.55878 -0.00184 -0.02288 -0.00829 -0.03116 1.52762 D10 -2.62131 0.00318 -0.01575 0.01572 0.00031 -2.62100 D11 -2.96847 0.00088 -0.05178 0.04782 -0.00383 -2.97229 D12 -0.93641 0.00049 -0.04537 0.04756 0.00212 -0.93428 D13 1.24621 0.00079 -0.05089 0.01844 -0.03252 1.21370 D14 1.16672 -0.00038 -0.05080 0.06136 0.01060 1.17732 D15 -3.08440 -0.00077 -0.04438 0.06109 0.01654 -3.06786 D16 -0.90178 -0.00047 -0.04991 0.03198 -0.01809 -0.91987 D17 -0.84783 0.00118 -0.05532 0.06486 0.00977 -0.83806 D18 1.18423 0.00079 -0.04891 0.06459 0.01572 1.19995 D19 -2.91633 0.00109 -0.05443 0.03547 -0.01892 -2.93526 D20 1.33396 -0.00045 0.05204 -0.18014 -0.12813 1.20583 D21 -1.82517 0.00024 0.06381 -0.14318 -0.07936 -1.90453 D22 -0.71009 -0.00294 0.04910 -0.21804 -0.16908 -0.87917 D23 2.41397 -0.00224 0.06087 -0.18108 -0.12031 2.29366 D24 -2.76885 -0.00066 0.04974 -0.21307 -0.16323 -2.93208 D25 0.35521 0.00004 0.06151 -0.17612 -0.11446 0.24075 D26 -3.13604 -0.00102 -0.00724 -0.03118 -0.03838 3.10877 D27 -0.00535 -0.00013 0.00146 -0.01230 -0.01080 -0.01616 D28 -0.01275 -0.00028 0.00498 0.00743 0.01238 -0.00037 D29 3.11793 0.00061 0.01368 0.02631 0.03995 -3.12530 Item Value Threshold Converged? Maximum Force 0.018460 0.000450 NO RMS Force 0.004070 0.000300 NO Maximum Displacement 0.315167 0.001800 NO RMS Displacement 0.085607 0.001200 NO Predicted change in Energy=-1.907549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.137697 -0.649529 0.492496 2 1 0 -1.906374 -1.368222 -0.269461 3 1 0 -3.030572 -0.831553 1.059238 4 6 0 -1.389828 0.412012 0.719657 5 1 0 -1.691588 1.101690 1.488457 6 6 0 -0.098805 0.770995 0.003406 7 1 0 0.026850 1.847454 0.027129 8 1 0 0.736460 0.350559 0.557799 9 6 0 -0.008843 0.296704 -1.469476 10 1 0 1.008625 0.455383 -1.813011 11 1 0 -0.204539 -0.764957 -1.532105 12 6 0 -0.960439 1.062274 -2.358879 13 1 0 -0.715409 2.098381 -2.518077 14 6 0 -2.050867 0.558220 -2.900904 15 1 0 -2.709573 1.155418 -3.502469 16 1 0 -2.334762 -0.466974 -2.751599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072664 0.000000 3 H 1.073106 1.821339 0.000000 4 C 1.318249 2.101049 2.086579 0.000000 5 H 2.063425 3.039223 2.390510 1.075996 0.000000 6 C 2.532623 2.813897 3.504027 1.519417 2.202656 7 H 3.337178 3.763760 4.194062 2.132385 2.375852 8 H 3.043882 3.259315 3.979870 2.133325 2.706610 9 C 3.045769 2.795110 4.098561 2.590892 3.496998 10 H 4.054076 3.768992 5.120658 3.488391 4.313763 11 H 2.801684 2.203280 3.834835 2.803676 3.849607 12 C 3.527966 3.341822 4.422167 3.175626 3.916392 13 H 4.317113 4.300234 5.171236 3.712359 4.242480 14 C 3.602965 3.264437 4.309758 3.683315 4.437446 15 H 4.420930 4.179262 4.986007 4.485614 5.093969 16 H 3.255198 2.675215 3.890957 3.703395 4.566449 6 7 8 9 10 6 C 0.000000 7 H 1.084027 0.000000 8 H 1.087100 1.739498 0.000000 9 C 1.549976 2.155441 2.160606 0.000000 10 H 2.150670 2.507561 2.388683 1.085558 0.000000 11 H 2.174424 3.051137 2.549029 1.081361 1.743532 12 C 2.531333 2.698940 3.448625 1.510851 2.131549 13 H 2.915481 2.663078 3.824111 2.201100 2.483717 14 C 3.505829 3.814762 4.446902 2.507436 3.248780 15 H 4.388058 4.519401 5.385975 3.487749 4.143587 16 H 3.757942 4.319157 4.588342 2.763502 3.593039 11 12 13 14 15 11 H 0.000000 12 C 2.143295 0.000000 13 H 3.071129 1.076522 0.000000 14 C 2.652043 1.317913 2.074150 0.000000 15 H 3.720937 2.091876 2.415553 1.073509 0.000000 16 H 2.472612 2.093226 3.042677 1.074203 1.826594 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619478 1.208592 0.284887 2 1 0 1.025194 1.330016 1.169585 3 1 0 2.225550 2.048125 0.003077 4 6 0 1.603227 0.105768 -0.437121 5 1 0 2.211465 0.059527 -1.323505 6 6 0 0.807252 -1.153005 -0.136219 7 1 0 0.598571 -1.666152 -1.068017 8 1 0 1.425874 -1.824419 0.453947 9 6 0 -0.531517 -0.923086 0.610279 10 1 0 -0.916471 -1.890493 0.917475 11 1 0 -0.362933 -0.346855 1.509657 12 6 0 -1.549329 -0.238828 -0.272058 13 1 0 -1.929886 -0.830370 -1.087014 14 6 0 -1.954505 1.006482 -0.123963 15 1 0 -2.659651 1.454145 -0.798342 16 1 0 -1.585351 1.630933 0.668311 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2083021 2.5929840 1.9892739 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 221.8704350346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.687281233 A.U. after 13 cycles Convg = 0.1940D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001816396 0.003344177 0.000605884 2 1 -0.000169994 -0.000371151 0.000915188 3 1 0.000016541 -0.000404999 0.000221672 4 6 -0.001185565 -0.002366104 -0.002422499 5 1 0.000738166 -0.000418712 0.000765142 6 6 -0.000536520 -0.000473877 -0.000054692 7 1 0.000001844 0.000989059 0.000086769 8 1 -0.000047592 -0.000017985 0.000636897 9 6 -0.000930544 0.001123308 -0.000266334 10 1 0.000421793 0.000088762 -0.000010180 11 1 -0.000136092 -0.000813029 -0.000265377 12 6 -0.003120374 -0.002796168 0.000202528 13 1 0.000226956 0.000111144 0.000182048 14 6 0.002766462 0.002029867 0.000622286 15 1 0.000098714 -0.000452513 -0.000440161 16 1 0.000039809 0.000428221 -0.000779170 ------------------------------------------------------------------- Cartesian Forces: Max 0.003344177 RMS 0.001175658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003362223 RMS 0.001076630 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.92D-03 DEPred=-1.91D-03 R= 1.00D+00 SS= 1.41D+00 RLast= 3.86D-01 DXNew= 8.4853D-01 1.1571D+00 Trust test= 1.00D+00 RLast= 3.86D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00236 0.00566 0.01263 0.01645 Eigenvalues --- 0.02678 0.02683 0.02709 0.02895 0.03711 Eigenvalues --- 0.04983 0.05307 0.06204 0.09097 0.09611 Eigenvalues --- 0.12659 0.13404 0.14853 0.15996 0.15999 Eigenvalues --- 0.16036 0.16051 0.16551 0.21053 0.21979 Eigenvalues --- 0.22562 0.28187 0.28398 0.29695 0.36679 Eigenvalues --- 0.36953 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37314 0.37706 0.44358 Eigenvalues --- 0.54087 0.76136 RFO step: Lambda=-9.89689509D-04 EMin= 1.92279438D-03 Quartic linear search produced a step of 0.12072. Iteration 1 RMS(Cart)= 0.12977910 RMS(Int)= 0.00767571 Iteration 2 RMS(Cart)= 0.01087021 RMS(Int)= 0.00008269 Iteration 3 RMS(Cart)= 0.00005331 RMS(Int)= 0.00007458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02704 -0.00044 -0.00059 -0.00083 -0.00142 2.02563 R2 2.02788 0.00017 -0.00005 0.00073 0.00068 2.02856 R3 2.49113 -0.00331 -0.00069 -0.00791 -0.00859 2.48253 R4 2.03334 0.00007 -0.00015 0.00083 0.00068 2.03401 R5 2.87128 -0.00094 0.00258 -0.00550 -0.00291 2.86837 R6 2.04851 0.00098 -0.00018 0.00359 0.00341 2.05192 R7 2.05432 0.00030 -0.00008 0.00198 0.00190 2.05623 R8 2.92903 0.00077 0.00242 0.00190 0.00432 2.93335 R9 2.05141 0.00041 0.00030 0.00226 0.00256 2.05397 R10 2.04348 0.00084 -0.00075 0.00305 0.00231 2.04578 R11 2.85509 -0.00023 0.00173 -0.00452 -0.00279 2.85230 R12 2.03433 0.00013 -0.00040 0.00085 0.00045 2.03478 R13 2.49050 -0.00293 -0.00011 -0.00703 -0.00714 2.48335 R14 2.02864 -0.00007 0.00005 0.00006 0.00011 2.02875 R15 2.02995 -0.00053 -0.00078 -0.00048 -0.00126 2.02868 A1 2.02744 -0.00053 0.00012 -0.00663 -0.00659 2.02085 A2 2.14075 0.00062 0.00042 0.00623 0.00656 2.14731 A3 2.11486 -0.00008 -0.00054 0.00078 0.00015 2.11501 A4 2.07164 -0.00086 -0.00250 -0.00436 -0.00703 2.06461 A5 2.20318 0.00215 0.00161 0.01288 0.01432 2.21749 A6 2.00829 -0.00129 0.00122 -0.00892 -0.00787 2.00042 A7 1.89947 -0.00078 -0.00179 -0.00315 -0.00492 1.89455 A8 1.89766 -0.00173 -0.00224 -0.00824 -0.01061 1.88705 A9 2.00973 0.00336 0.00508 0.01337 0.01844 2.02817 A10 1.85858 0.00038 0.00116 -0.00201 -0.00090 1.85768 A11 1.89434 -0.00106 -0.00396 -0.00088 -0.00480 1.88954 A12 1.89829 -0.00036 0.00155 -0.00014 0.00142 1.89971 A13 1.88640 -0.00134 0.00306 -0.00853 -0.00549 1.88091 A14 1.92299 0.00041 -0.00257 0.00591 0.00333 1.92632 A15 1.94742 0.00173 0.00123 0.00540 0.00659 1.95401 A16 1.87004 0.00022 0.00027 -0.00175 -0.00145 1.86859 A17 1.90707 -0.00071 0.00070 -0.00312 -0.00246 1.90461 A18 1.92773 -0.00040 -0.00248 0.00147 -0.00105 1.92669 A19 2.01683 -0.00168 -0.00022 -0.00848 -0.00892 2.00790 A20 2.17661 0.00280 0.00144 0.01142 0.01262 2.18923 A21 2.08933 -0.00109 -0.00125 -0.00181 -0.00329 2.08604 A22 2.12397 0.00017 0.00044 0.00444 0.00477 2.12874 A23 2.12530 0.00040 -0.00069 0.00213 0.00133 2.12663 A24 2.03381 -0.00056 0.00024 -0.00616 -0.00603 2.02777 D1 3.12196 0.00103 -0.00542 0.03217 0.02678 -3.13444 D2 -0.03371 0.00018 0.00310 -0.00351 -0.00045 -0.03417 D3 -0.00192 0.00010 -0.00194 0.00588 0.00398 0.00206 D4 3.12558 -0.00075 0.00658 -0.02980 -0.02325 3.10233 D5 2.66505 0.00095 -0.01099 -0.09516 -0.10620 2.55884 D6 -1.60034 0.00005 -0.01185 -0.10370 -0.11551 -1.71585 D7 0.53423 0.00059 -0.00805 -0.10090 -0.10901 0.42522 D8 -0.49018 0.00013 -0.00290 -0.12968 -0.13258 -0.62277 D9 1.52762 -0.00078 -0.00376 -0.13822 -0.14189 1.38573 D10 -2.62100 -0.00023 0.00004 -0.13542 -0.13539 -2.75639 D11 -2.97229 0.00034 -0.00046 -0.02686 -0.02736 -2.99965 D12 -0.93428 0.00005 0.00026 -0.03062 -0.03043 -0.96472 D13 1.21370 0.00103 -0.00393 -0.02077 -0.02474 1.18896 D14 1.17732 -0.00016 0.00128 -0.03134 -0.03004 1.14728 D15 -3.06786 -0.00045 0.00200 -0.03510 -0.03311 -3.10097 D16 -0.91987 0.00053 -0.00218 -0.02524 -0.02742 -0.94730 D17 -0.83806 0.00015 0.00118 -0.02841 -0.02717 -0.86523 D18 1.19995 -0.00014 0.00190 -0.03217 -0.03024 1.16971 D19 -2.93526 0.00085 -0.00228 -0.02231 -0.02455 -2.95981 D20 1.20583 -0.00113 -0.01547 -0.13495 -0.15044 1.05539 D21 -1.90453 -0.00188 -0.00958 -0.17734 -0.18689 -2.09142 D22 -0.87917 -0.00008 -0.02041 -0.12568 -0.14611 -1.02528 D23 2.29366 -0.00083 -0.01452 -0.16807 -0.18257 2.11109 D24 -2.93208 0.00032 -0.01970 -0.12253 -0.14225 -3.07433 D25 0.24075 -0.00043 -0.01382 -0.16492 -0.17871 0.06204 D26 3.10877 0.00084 -0.00463 0.03900 0.03440 -3.14001 D27 -0.01616 -0.00008 -0.00130 0.00908 0.00781 -0.00834 D28 -0.00037 0.00007 0.00149 -0.00493 -0.00348 -0.00385 D29 -3.12530 -0.00086 0.00482 -0.03485 -0.03006 3.12782 Item Value Threshold Converged? Maximum Force 0.003362 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.484027 0.001800 NO RMS Displacement 0.129871 0.001200 NO Predicted change in Energy=-6.186372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.181730 -0.572725 0.522579 2 1 0 -2.064163 -1.236303 -0.310993 3 1 0 -3.031690 -0.758771 1.151296 4 6 0 -1.347212 0.408699 0.779867 5 1 0 -1.534844 1.025132 1.642041 6 6 0 -0.085089 0.760629 0.013621 7 1 0 0.046751 1.838069 0.041360 8 1 0 0.763213 0.332871 0.544078 9 6 0 -0.032660 0.302138 -1.468456 10 1 0 0.971586 0.491130 -1.838796 11 1 0 -0.201684 -0.764837 -1.539032 12 6 0 -1.024782 1.049618 -2.325881 13 1 0 -0.883032 2.116386 -2.362313 14 6 0 -2.006638 0.503212 -3.007312 15 1 0 -2.680979 1.089738 -3.602121 16 1 0 -2.174409 -0.557131 -3.007735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071915 0.000000 3 H 1.073467 1.817261 0.000000 4 C 1.313701 2.100006 2.082886 0.000000 5 H 2.055432 3.034568 2.379850 1.076354 0.000000 6 C 2.536291 2.830166 3.505045 1.517874 2.196248 7 H 3.318076 3.745914 4.177600 2.128762 2.392591 8 H 3.081113 3.344773 3.995208 2.124910 2.639283 9 C 3.057467 2.798842 4.121020 2.606599 3.529088 10 H 4.080598 3.812345 5.150643 3.498716 4.322450 11 H 2.864913 2.280172 3.904720 2.840196 3.885940 12 C 3.476241 3.219552 4.403261 3.187540 4.000646 13 H 4.152173 4.104084 5.022818 3.606238 4.201255 14 C 3.694378 3.209261 4.465126 3.845322 4.702284 15 H 4.475063 4.077064 5.112236 4.630828 5.368337 16 H 3.530356 2.783136 4.251250 3.995374 4.953081 6 7 8 9 10 6 C 0.000000 7 H 1.085831 0.000000 8 H 1.088108 1.741168 0.000000 9 C 1.552260 2.155211 2.164405 0.000000 10 H 2.149567 2.490894 2.397197 1.086914 0.000000 11 H 2.179764 3.055238 2.544668 1.082583 1.744670 12 C 2.537677 2.715450 3.456489 1.509374 2.129471 13 H 2.849535 2.592219 3.786576 2.193994 2.520940 14 C 3.589519 3.910582 4.507046 2.510995 3.199280 15 H 4.463244 4.612534 5.443003 3.490907 4.099863 16 H 3.902607 4.468503 4.694369 2.773952 3.516042 11 12 13 14 15 11 H 0.000000 12 C 2.142164 0.000000 13 H 3.073023 1.076761 0.000000 14 C 2.649840 1.314134 2.069020 0.000000 15 H 3.720576 2.091264 2.413243 1.073568 0.000000 16 H 2.468172 2.090026 3.038407 1.073533 1.822659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.571967 1.282163 0.240060 2 1 0 0.865615 1.468670 1.024459 3 1 0 2.213284 2.104042 -0.015985 4 6 0 1.667304 0.126853 -0.377984 5 1 0 2.409082 0.021338 -1.150753 6 6 0 0.866926 -1.131169 -0.093878 7 1 0 0.711494 -1.660304 -1.029231 8 1 0 1.472591 -1.783484 0.531929 9 6 0 -0.514168 -0.926350 0.584459 10 1 0 -0.899640 -1.906084 0.854486 11 1 0 -0.403163 -0.364438 1.503109 12 6 0 -1.498327 -0.243623 -0.333978 13 1 0 -1.715039 -0.774411 -1.245413 14 6 0 -2.087656 0.907229 -0.099077 15 1 0 -2.781849 1.342384 -0.792822 16 1 0 -1.908656 1.461668 0.802605 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3307039 2.5049203 1.9343499 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 221.1601459107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.688026043 A.U. after 13 cycles Convg = 0.2843D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000964582 -0.002709433 -0.000496944 2 1 -0.000029814 0.000541517 -0.000644822 3 1 -0.000179275 0.000300995 -0.000021221 4 6 0.002004076 0.000938717 -0.000134976 5 1 0.000779009 0.000658903 0.000055528 6 6 -0.000306085 0.000374829 -0.001388500 7 1 0.000193793 0.000212306 0.000221249 8 1 -0.000000884 0.000399025 -0.000276898 9 6 -0.001809749 -0.000781683 0.002682472 10 1 -0.000242578 0.000318679 0.000160286 11 1 -0.000157017 -0.000617578 0.000090302 12 6 0.001736643 0.001280183 0.000554454 13 1 -0.000397042 0.000375868 0.000727222 14 6 -0.000266275 -0.000773498 -0.002205802 15 1 0.000214005 0.000122096 0.000277201 16 1 -0.000574223 -0.000640927 0.000400449 ------------------------------------------------------------------- Cartesian Forces: Max 0.002709433 RMS 0.000934147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002403910 RMS 0.000709910 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -7.45D-04 DEPred=-6.19D-04 R= 1.20D+00 SS= 1.41D+00 RLast= 5.19D-01 DXNew= 1.4270D+00 1.5565D+00 Trust test= 1.20D+00 RLast= 5.19D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.00242 0.00618 0.01258 0.01694 Eigenvalues --- 0.02670 0.02681 0.02706 0.03608 0.03850 Eigenvalues --- 0.04948 0.05295 0.06002 0.09159 0.09804 Eigenvalues --- 0.12691 0.13488 0.14983 0.15990 0.16001 Eigenvalues --- 0.16052 0.16055 0.16686 0.21246 0.22202 Eigenvalues --- 0.22579 0.27994 0.28453 0.29004 0.36704 Eigenvalues --- 0.37065 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37320 0.37509 0.46703 Eigenvalues --- 0.54333 0.90023 RFO step: Lambda=-8.38758786D-04 EMin= 7.34353034D-04 Quartic linear search produced a step of 0.64509. Iteration 1 RMS(Cart)= 0.15254308 RMS(Int)= 0.02198313 Iteration 2 RMS(Cart)= 0.04379788 RMS(Int)= 0.00087797 Iteration 3 RMS(Cart)= 0.00131676 RMS(Int)= 0.00007359 Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00007358 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02563 0.00016 -0.00091 0.00003 -0.00088 2.02474 R2 2.02856 0.00008 0.00044 0.00055 0.00099 2.02954 R3 2.48253 0.00237 -0.00554 0.00044 -0.00510 2.47743 R4 2.03401 0.00029 0.00044 0.00135 0.00179 2.03580 R5 2.86837 -0.00190 -0.00188 -0.00804 -0.00992 2.85845 R6 2.05192 0.00024 0.00220 0.00230 0.00450 2.05642 R7 2.05623 -0.00029 0.00123 0.00048 0.00171 2.05794 R8 2.93335 -0.00240 0.00278 -0.00740 -0.00462 2.92873 R9 2.05397 -0.00022 0.00165 0.00122 0.00287 2.05684 R10 2.04578 0.00063 0.00149 0.00262 0.00411 2.04990 R11 2.85230 -0.00015 -0.00180 -0.00210 -0.00390 2.84840 R12 2.03478 0.00030 0.00029 0.00112 0.00141 2.03619 R13 2.48335 0.00180 -0.00461 -0.00024 -0.00485 2.47850 R14 2.02875 -0.00022 0.00007 -0.00046 -0.00039 2.02836 R15 2.02868 0.00072 -0.00082 0.00202 0.00121 2.02989 A1 2.02085 0.00040 -0.00425 -0.00014 -0.00455 2.01630 A2 2.14731 -0.00044 0.00423 -0.00025 0.00383 2.15114 A3 2.11501 0.00005 0.00010 0.00057 0.00051 2.11553 A4 2.06461 0.00146 -0.00454 0.00643 0.00182 2.06644 A5 2.21749 -0.00089 0.00924 0.00255 0.01172 2.22921 A6 2.00042 -0.00056 -0.00508 -0.00814 -0.01329 1.98713 A7 1.89455 0.00045 -0.00317 0.00417 0.00089 1.89544 A8 1.88705 0.00054 -0.00684 -0.00488 -0.01173 1.87532 A9 2.02817 -0.00137 0.01190 0.00235 0.01421 2.04238 A10 1.85768 -0.00034 -0.00058 -0.00333 -0.00394 1.85375 A11 1.88954 0.00082 -0.00310 0.00555 0.00239 1.89194 A12 1.89971 -0.00003 0.00092 -0.00438 -0.00340 1.89631 A13 1.88091 -0.00086 -0.00354 -0.01192 -0.01539 1.86553 A14 1.92632 0.00002 0.00215 0.00673 0.00873 1.93505 A15 1.95401 0.00116 0.00425 0.00977 0.01392 1.96793 A16 1.86859 0.00031 -0.00094 -0.00013 -0.00101 1.86758 A17 1.90461 -0.00054 -0.00159 -0.01027 -0.01179 1.89282 A18 1.92669 -0.00015 -0.00067 0.00468 0.00379 1.93048 A19 2.00790 0.00000 -0.00576 -0.00440 -0.01034 1.99756 A20 2.18923 -0.00021 0.00814 0.00431 0.01227 2.20151 A21 2.08604 0.00021 -0.00212 0.00010 -0.00220 2.08384 A22 2.12874 -0.00046 0.00308 -0.00108 0.00192 2.13066 A23 2.12663 0.00036 0.00086 0.00315 0.00392 2.13055 A24 2.02777 0.00011 -0.00389 -0.00183 -0.00581 2.02197 D1 -3.13444 -0.00068 0.01728 -0.04266 -0.02540 3.12334 D2 -0.03417 -0.00054 -0.00029 -0.01652 -0.01679 -0.05096 D3 0.00206 0.00019 0.00257 0.00030 0.00284 0.00490 D4 3.10233 0.00033 -0.01500 0.02644 0.01146 3.11379 D5 2.55884 -0.00026 -0.06851 -0.12638 -0.19489 2.36395 D6 -1.71585 -0.00014 -0.07451 -0.13069 -0.20513 -1.92098 D7 0.42522 -0.00072 -0.07032 -0.13869 -0.20904 0.21619 D8 -0.62277 -0.00008 -0.08553 -0.10078 -0.18633 -0.80910 D9 1.38573 0.00004 -0.09153 -0.10508 -0.19657 1.18916 D10 -2.75639 -0.00054 -0.08734 -0.11308 -0.20047 -2.95686 D11 -2.99965 0.00015 -0.01765 0.02595 0.00830 -2.99134 D12 -0.96472 0.00004 -0.01963 0.02260 0.00292 -0.96180 D13 1.18896 0.00068 -0.01596 0.04049 0.02460 1.21355 D14 1.14728 -0.00012 -0.01938 0.01440 -0.00500 1.14228 D15 -3.10097 -0.00023 -0.02136 0.01105 -0.01039 -3.11136 D16 -0.94730 0.00041 -0.01769 0.02894 0.01129 -0.93601 D17 -0.86523 -0.00014 -0.01752 0.01767 0.00016 -0.86507 D18 1.16971 -0.00025 -0.01951 0.01432 -0.00523 1.16448 D19 -2.95981 0.00039 -0.01584 0.03221 0.01645 -2.94336 D20 1.05539 -0.00087 -0.09705 -0.16626 -0.26337 0.79202 D21 -2.09142 -0.00090 -0.12056 -0.16339 -0.28396 -2.37538 D22 -1.02528 -0.00016 -0.09426 -0.15078 -0.24505 -1.27033 D23 2.11109 -0.00019 -0.11777 -0.14790 -0.26564 1.84545 D24 -3.07433 -0.00013 -0.09177 -0.14721 -0.23898 2.96987 D25 0.06204 -0.00015 -0.11528 -0.14434 -0.25957 -0.19752 D26 -3.14001 -0.00007 0.02219 -0.00578 0.01645 -3.12356 D27 -0.00834 0.00053 0.00504 0.02443 0.02950 0.02116 D28 -0.00385 -0.00010 -0.00224 -0.00280 -0.00508 -0.00893 D29 3.12782 0.00050 -0.01939 0.02741 0.00797 3.13579 Item Value Threshold Converged? Maximum Force 0.002404 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.643385 0.001800 NO RMS Displacement 0.182419 0.001200 NO Predicted change in Energy=-7.865303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222759 -0.475093 0.581016 2 1 0 -2.275621 -1.002748 -0.349996 3 1 0 -3.016895 -0.679512 1.274566 4 6 0 -1.276215 0.385847 0.866604 5 1 0 -1.308515 0.885067 1.820705 6 6 0 -0.079071 0.759545 0.020890 7 1 0 0.031419 1.842044 0.034782 8 1 0 0.805878 0.357273 0.511802 9 6 0 -0.084811 0.287293 -1.455211 10 1 0 0.901801 0.504274 -1.860425 11 1 0 -0.223868 -0.786752 -1.516799 12 6 0 -1.112722 1.004228 -2.292697 13 1 0 -1.140033 2.071644 -2.148141 14 6 0 -1.920608 0.451978 -3.165939 15 1 0 -2.619396 1.029370 -3.740756 16 1 0 -1.925946 -0.606604 -3.348200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071447 0.000000 3 H 1.073988 1.814710 0.000000 4 C 1.311001 2.099315 2.081200 0.000000 5 H 2.054922 3.034977 2.380071 1.077299 0.000000 6 C 2.536429 2.840433 3.503341 1.512625 2.183260 7 H 3.278539 3.682843 4.145785 2.126580 2.429146 8 H 3.141698 3.476779 4.033650 2.112300 2.542135 9 C 3.049308 2.772247 4.121106 2.611509 3.547734 10 H 4.084443 3.827338 5.156132 3.492057 4.310594 11 H 2.914366 2.370184 3.950218 2.857102 3.887207 12 C 3.417426 3.025619 4.380207 3.223400 4.119783 13 H 3.886704 3.738285 4.775604 3.456753 4.145852 14 C 3.871748 3.189325 4.711709 4.084240 5.042702 15 H 4.593304 3.967989 5.313354 4.842109 5.715688 16 H 3.942605 3.044409 4.750310 4.378548 5.415153 6 7 8 9 10 6 C 0.000000 7 H 1.088212 0.000000 8 H 1.089014 1.741229 0.000000 9 C 1.549816 2.156581 2.160409 0.000000 10 H 2.136965 2.477701 2.378712 1.088431 0.000000 11 H 2.185518 3.063192 2.546447 1.084759 1.746985 12 C 2.545778 2.725464 3.459016 1.507308 2.120169 13 H 2.748079 2.488005 3.714961 2.185762 2.590081 14 C 3.693472 3.998413 4.579134 2.514728 3.110159 15 H 4.547091 4.684223 5.501678 3.492637 4.026189 16 H 4.077754 4.612128 4.826131 2.787873 3.382851 11 12 13 14 15 11 H 0.000000 12 C 2.144688 0.000000 13 H 3.067309 1.077507 0.000000 14 C 2.670775 1.311568 2.066042 0.000000 15 H 3.739363 2.089874 2.410658 1.073360 0.000000 16 H 2.506701 2.090502 3.038226 1.074171 1.819721 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551983 1.335241 0.195643 2 1 0 0.693349 1.592967 0.782434 3 1 0 2.238017 2.138473 0.001667 4 6 0 1.759534 0.133467 -0.285383 5 1 0 2.641705 -0.034966 -0.880343 6 6 0 0.915217 -1.104530 -0.079159 7 1 0 0.796834 -1.607446 -1.036900 8 1 0 1.482877 -1.785236 0.553576 9 6 0 -0.489204 -0.903091 0.544501 10 1 0 -0.884322 -1.894007 0.760487 11 1 0 -0.420154 -0.376062 1.490110 12 6 0 -1.444918 -0.200784 -0.385743 13 1 0 -1.436589 -0.572006 -1.397250 14 6 0 -2.269125 0.766672 -0.061826 15 1 0 -2.935573 1.210925 -0.776380 16 1 0 -2.317068 1.165514 0.934402 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6513427 2.3576553 1.8587513 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.3906005275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.688653158 A.U. after 13 cycles Convg = 0.3226D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005694909 -0.004027141 -0.002789523 2 1 0.001127535 0.000352617 -0.000835550 3 1 0.000466162 0.000285223 0.000385181 4 6 0.003199263 0.003753348 0.001864667 5 1 0.000605953 -0.000023779 0.000092413 6 6 0.001067990 -0.000621397 -0.001618761 7 1 -0.000043287 -0.000760844 0.000052066 8 1 -0.000043688 0.000743590 -0.000918599 9 6 0.001116736 -0.001990773 0.002722570 10 1 -0.000596615 -0.000240763 -0.000236472 11 1 -0.000026404 0.000549008 0.000803096 12 6 0.002178446 0.006119418 0.003711473 13 1 -0.000597940 -0.000003689 -0.000273553 14 6 -0.003477422 -0.003895147 -0.003461054 15 1 0.000576312 0.000649631 0.000156863 16 1 0.000141868 -0.000889302 0.000345183 ------------------------------------------------------------------- Cartesian Forces: Max 0.006119418 RMS 0.002064935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005892624 RMS 0.001574077 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.27D-04 DEPred=-7.87D-04 R= 7.97D-01 SS= 1.41D+00 RLast= 8.05D-01 DXNew= 2.4000D+00 2.4147D+00 Trust test= 7.97D-01 RLast= 8.05D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.00242 0.00610 0.01264 0.01695 Eigenvalues --- 0.02655 0.02686 0.02705 0.03525 0.03973 Eigenvalues --- 0.04938 0.05290 0.05854 0.09289 0.09956 Eigenvalues --- 0.12797 0.13565 0.15198 0.15987 0.16002 Eigenvalues --- 0.16041 0.16088 0.16456 0.21207 0.21912 Eigenvalues --- 0.22468 0.27622 0.28450 0.29139 0.36799 Eigenvalues --- 0.37008 0.37190 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37234 0.37335 0.37562 0.47236 Eigenvalues --- 0.54283 0.93988 RFO step: Lambda=-2.86860450D-04 EMin= 1.24913407D-03 Quartic linear search produced a step of 0.00166. Iteration 1 RMS(Cart)= 0.02750528 RMS(Int)= 0.00032615 Iteration 2 RMS(Cart)= 0.00043865 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02474 0.00050 0.00000 0.00063 0.00062 2.02537 R2 2.02954 -0.00015 0.00000 -0.00016 -0.00016 2.02939 R3 2.47743 0.00589 -0.00001 0.00396 0.00396 2.48139 R4 2.03580 0.00005 0.00000 0.00023 0.00023 2.03603 R5 2.85845 -0.00057 -0.00002 -0.00114 -0.00115 2.85729 R6 2.05642 -0.00076 0.00001 -0.00026 -0.00026 2.05617 R7 2.05794 -0.00072 0.00000 -0.00041 -0.00041 2.05753 R8 2.92873 -0.00368 -0.00001 -0.00806 -0.00806 2.92066 R9 2.05684 -0.00050 0.00000 0.00066 0.00067 2.05751 R10 2.04990 -0.00059 0.00001 -0.00086 -0.00086 2.04904 R11 2.84840 0.00148 -0.00001 0.00496 0.00496 2.85336 R12 2.03619 -0.00003 0.00000 -0.00001 0.00000 2.03619 R13 2.47850 0.00541 -0.00001 0.00344 0.00343 2.48193 R14 2.02836 -0.00011 0.00000 -0.00004 -0.00004 2.02831 R15 2.02989 0.00082 0.00000 0.00107 0.00107 2.03096 A1 2.01630 0.00134 -0.00001 0.00608 0.00606 2.02236 A2 2.15114 -0.00141 0.00001 -0.00597 -0.00598 2.14517 A3 2.11553 0.00008 0.00000 0.00008 0.00007 2.11559 A4 2.06644 0.00223 0.00000 0.00613 0.00613 2.07257 A5 2.22921 -0.00345 0.00002 -0.00721 -0.00720 2.22201 A6 1.98713 0.00123 -0.00002 0.00097 0.00095 1.98808 A7 1.89544 0.00114 0.00000 0.00120 0.00119 1.89664 A8 1.87532 0.00253 -0.00002 0.00701 0.00699 1.88231 A9 2.04238 -0.00504 0.00002 -0.00704 -0.00701 2.03537 A10 1.85375 -0.00076 -0.00001 -0.00291 -0.00292 1.85083 A11 1.89194 0.00193 0.00000 0.00157 0.00157 1.89351 A12 1.89631 0.00049 -0.00001 0.00040 0.00041 1.89672 A13 1.86553 0.00088 -0.00003 0.00339 0.00337 1.86889 A14 1.93505 -0.00081 0.00001 -0.00451 -0.00449 1.93056 A15 1.96793 -0.00044 0.00002 0.00493 0.00495 1.97288 A16 1.86758 0.00000 0.00000 -0.00143 -0.00143 1.86615 A17 1.89282 0.00010 -0.00002 -0.00249 -0.00252 1.89030 A18 1.93048 0.00034 0.00001 -0.00007 -0.00006 1.93041 A19 1.99756 0.00227 -0.00002 0.00449 0.00446 2.00203 A20 2.20151 -0.00329 0.00002 -0.00439 -0.00437 2.19713 A21 2.08384 0.00102 0.00000 -0.00020 -0.00020 2.08363 A22 2.13066 -0.00078 0.00000 -0.00459 -0.00459 2.12607 A23 2.13055 -0.00006 0.00001 0.00136 0.00136 2.13192 A24 2.02197 0.00084 -0.00001 0.00324 0.00323 2.02520 D1 3.12334 -0.00008 -0.00004 0.00764 0.00760 3.13095 D2 -0.05096 0.00013 -0.00003 0.00340 0.00337 -0.04759 D3 0.00490 -0.00027 0.00000 -0.00323 -0.00322 0.00168 D4 3.11379 -0.00005 0.00002 -0.00748 -0.00746 3.10633 D5 2.36395 -0.00098 -0.00032 -0.03286 -0.03319 2.33076 D6 -1.92098 0.00000 -0.00034 -0.03206 -0.03240 -1.95337 D7 0.21619 -0.00082 -0.00035 -0.03080 -0.03115 0.18504 D8 -0.80910 -0.00075 -0.00031 -0.03686 -0.03717 -0.84626 D9 1.18916 0.00023 -0.00033 -0.03606 -0.03637 1.15279 D10 -2.95686 -0.00060 -0.00033 -0.03479 -0.03513 -2.99199 D11 -2.99134 -0.00032 0.00001 0.01062 0.01064 -2.98071 D12 -0.96180 -0.00024 0.00000 0.00848 0.00849 -0.95331 D13 1.21355 -0.00075 0.00004 0.00861 0.00865 1.22220 D14 1.14228 0.00023 -0.00001 0.01286 0.01286 1.15513 D15 -3.11136 0.00031 -0.00002 0.01073 0.01071 -3.10065 D16 -0.93601 -0.00019 0.00002 0.01086 0.01087 -0.92514 D17 -0.86507 -0.00015 0.00000 0.01525 0.01525 -0.84982 D18 1.16448 -0.00007 -0.00001 0.01311 0.01311 1.17758 D19 -2.94336 -0.00058 0.00003 0.01324 0.01326 -2.93009 D20 0.79202 0.00077 -0.00044 -0.04421 -0.04465 0.74737 D21 -2.37538 0.00084 -0.00047 -0.04875 -0.04923 -2.42460 D22 -1.27033 -0.00011 -0.00041 -0.04977 -0.05017 -1.32050 D23 1.84545 -0.00004 -0.00044 -0.05430 -0.05474 1.79071 D24 2.96987 -0.00037 -0.00040 -0.04652 -0.04691 2.92296 D25 -0.19752 -0.00029 -0.00043 -0.05105 -0.05149 -0.24901 D26 -3.12356 0.00027 0.00003 0.01352 0.01355 -3.11001 D27 0.02116 0.00018 0.00005 0.00856 0.00860 0.02977 D28 -0.00893 0.00036 -0.00001 0.00884 0.00884 -0.00009 D29 3.13579 0.00026 0.00001 0.00388 0.00389 3.13969 Item Value Threshold Converged? Maximum Force 0.005893 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.084308 0.001800 NO RMS Displacement 0.027508 0.001200 NO Predicted change in Energy=-1.469823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.224777 -0.458689 0.578646 2 1 0 -2.284790 -0.960538 -0.366474 3 1 0 -3.010997 -0.678090 1.276496 4 6 0 -1.264931 0.385768 0.878321 5 1 0 -1.275466 0.860310 1.845552 6 6 0 -0.075485 0.762093 0.024045 7 1 0 0.030701 1.844943 0.032442 8 1 0 0.818573 0.368313 0.504754 9 6 0 -0.099018 0.283272 -1.445273 10 1 0 0.884687 0.488640 -1.864321 11 1 0 -0.245349 -0.789975 -1.494721 12 6 0 -1.130593 0.999393 -2.283674 13 1 0 -1.184647 2.062994 -2.119820 14 6 0 -1.910107 0.445652 -3.184063 15 1 0 -2.603326 1.023767 -3.764823 16 1 0 -1.891836 -0.610000 -3.384886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071777 0.000000 3 H 1.073905 1.818379 0.000000 4 C 1.313094 2.098134 2.083047 0.000000 5 H 2.060582 3.037644 2.388004 1.077421 0.000000 6 C 2.533249 2.828603 3.501427 1.512015 2.183458 7 H 3.269899 3.659421 4.143102 2.126821 2.441914 8 H 3.154579 3.486509 4.044274 2.116800 2.534718 9 C 3.027476 2.736507 4.100228 2.601720 3.542108 10 H 4.066238 3.793317 5.138321 3.486191 4.309009 11 H 2.885609 2.336954 3.916755 2.837824 3.865489 12 C 3.393540 2.974754 4.361729 3.223785 4.134106 13 H 3.836987 3.664189 4.731179 3.436332 4.144740 14 C 3.882632 3.171209 4.729835 4.113733 5.086427 15 H 4.605073 3.948128 5.336423 4.874129 5.767689 16 H 3.980368 3.064001 4.794334 4.422612 5.468016 6 7 8 9 10 6 C 0.000000 7 H 1.088076 0.000000 8 H 1.088799 1.739039 0.000000 9 C 1.545549 2.153900 2.156806 0.000000 10 H 2.136033 2.483256 2.373050 1.088785 0.000000 11 H 2.178169 3.057977 2.543907 1.084305 1.745979 12 C 2.548555 2.725426 3.460179 1.509931 2.120867 13 H 2.742032 2.481299 3.711229 2.191121 2.612663 14 C 3.709169 4.008822 4.589013 2.515909 3.091025 15 H 4.562234 4.693788 5.510744 3.492878 4.008054 16 H 4.099095 4.626124 4.840734 2.788230 3.350851 11 12 13 14 15 11 H 0.000000 12 C 2.146612 0.000000 13 H 3.067973 1.077504 0.000000 14 C 2.674335 1.313382 2.067535 0.000000 15 H 3.742069 2.088861 2.408044 1.073337 0.000000 16 H 2.513172 2.093396 3.040625 1.074739 1.822022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533157 1.344252 0.188831 2 1 0 0.652808 1.590117 0.748511 3 1 0 2.218778 2.152302 0.014897 4 6 0 1.769945 0.139011 -0.275435 5 1 0 2.672538 -0.031323 -0.838594 6 6 0 0.927278 -1.100893 -0.078610 7 1 0 0.811158 -1.599152 -1.038904 8 1 0 1.488280 -1.789078 0.551596 9 6 0 -0.474305 -0.894698 0.539263 10 1 0 -0.873448 -1.882573 0.763409 11 1 0 -0.401726 -0.362456 1.481160 12 6 0 -1.434239 -0.195764 -0.393427 13 1 0 -1.400530 -0.538799 -1.414312 14 6 0 -2.294029 0.737740 -0.055338 15 1 0 -2.967851 1.171769 -0.769225 16 1 0 -2.366849 1.111293 0.949759 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7134755 2.3466573 1.8560402 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.4572605137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.688856457 A.U. after 11 cycles Convg = 0.2544D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003053531 -0.002446671 -0.001617996 2 1 0.000321690 0.000512684 -0.000289676 3 1 0.000159147 0.000432698 -0.000001393 4 6 0.002231975 0.001487412 0.001746275 5 1 -0.000004943 -0.000153609 -0.000104406 6 6 0.000853985 0.000684120 -0.001221717 7 1 -0.000129968 -0.000410442 0.000112027 8 1 -0.000493977 0.000234984 -0.000397124 9 6 0.001349918 -0.001533467 0.000680962 10 1 -0.000765808 -0.000094573 -0.000074368 11 1 -0.000031159 0.000244371 0.000219879 12 6 0.001339330 0.003817396 0.002926943 13 1 -0.000199011 -0.000152727 -0.000327015 14 6 -0.001871514 -0.002481481 -0.002194996 15 1 0.000079843 0.000201604 0.000225772 16 1 0.000214024 -0.000342300 0.000316833 ------------------------------------------------------------------- Cartesian Forces: Max 0.003817396 RMS 0.001270697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003281761 RMS 0.000944231 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 Update second derivatives using D2CorX and points 7 8 DE= -2.03D-04 DEPred=-1.47D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 1.55D-01 DXNew= 4.0363D+00 4.6571D-01 Trust test= 1.38D+00 RLast= 1.55D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00240 0.00662 0.01272 0.01725 Eigenvalues --- 0.02658 0.02696 0.02791 0.03562 0.04170 Eigenvalues --- 0.04932 0.05291 0.06105 0.09279 0.09981 Eigenvalues --- 0.12737 0.13481 0.14414 0.15980 0.16000 Eigenvalues --- 0.16012 0.16060 0.16705 0.20817 0.21620 Eigenvalues --- 0.23080 0.27693 0.28141 0.29458 0.35442 Eigenvalues --- 0.37122 0.37199 0.37214 0.37230 0.37230 Eigenvalues --- 0.37231 0.37262 0.37463 0.37680 0.39370 Eigenvalues --- 0.54076 0.64223 RFO step: Lambda=-1.58155416D-04 EMin= 1.13504868D-03 Quartic linear search produced a step of 0.70859. Iteration 1 RMS(Cart)= 0.04437619 RMS(Int)= 0.00106997 Iteration 2 RMS(Cart)= 0.00155628 RMS(Int)= 0.00000874 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000871 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02537 0.00000 0.00044 -0.00080 -0.00036 2.02500 R2 2.02939 -0.00021 -0.00011 -0.00049 -0.00060 2.02879 R3 2.48139 0.00328 0.00280 0.00138 0.00419 2.48558 R4 2.03603 -0.00016 0.00016 -0.00039 -0.00023 2.03580 R5 2.85729 0.00016 -0.00082 0.00070 -0.00011 2.85718 R6 2.05617 -0.00042 -0.00018 0.00054 0.00036 2.05653 R7 2.05753 -0.00067 -0.00029 -0.00053 -0.00082 2.05671 R8 2.92066 -0.00158 -0.00571 -0.00137 -0.00708 2.91358 R9 2.05751 -0.00068 0.00047 -0.00093 -0.00045 2.05705 R10 2.04904 -0.00025 -0.00061 0.00059 -0.00002 2.04902 R11 2.85336 0.00027 0.00351 0.00037 0.00388 2.85724 R12 2.03619 -0.00019 0.00000 -0.00026 -0.00026 2.03593 R13 2.48193 0.00317 0.00243 0.00158 0.00401 2.48595 R14 2.02831 -0.00007 -0.00003 0.00021 0.00018 2.02849 R15 2.03096 0.00028 0.00076 -0.00046 0.00030 2.03126 A1 2.02236 0.00063 0.00429 0.00115 0.00543 2.02779 A2 2.14517 -0.00057 -0.00423 -0.00105 -0.00530 2.13987 A3 2.11559 -0.00006 0.00005 -0.00022 -0.00019 2.11540 A4 2.07257 0.00084 0.00435 0.00009 0.00443 2.07700 A5 2.22201 -0.00175 -0.00510 0.00063 -0.00448 2.21753 A6 1.98808 0.00093 0.00067 -0.00045 0.00022 1.98830 A7 1.89664 0.00047 0.00085 -0.00001 0.00083 1.89747 A8 1.88231 0.00133 0.00496 -0.00211 0.00284 1.88515 A9 2.03537 -0.00293 -0.00497 0.00158 -0.00339 2.03197 A10 1.85083 -0.00035 -0.00207 -0.00191 -0.00398 1.84685 A11 1.89351 0.00137 0.00111 0.00453 0.00565 1.89916 A12 1.89672 0.00030 0.00029 -0.00248 -0.00218 1.89455 A13 1.86889 0.00081 0.00239 0.00118 0.00357 1.87247 A14 1.93056 -0.00018 -0.00318 0.00109 -0.00209 1.92847 A15 1.97288 -0.00089 0.00351 0.00318 0.00668 1.97956 A16 1.86615 -0.00009 -0.00102 -0.00219 -0.00321 1.86294 A17 1.89030 0.00030 -0.00179 -0.00426 -0.00607 1.88423 A18 1.93041 0.00013 -0.00004 0.00056 0.00051 1.93093 A19 2.00203 0.00169 0.00316 0.00228 0.00542 2.00745 A20 2.19713 -0.00266 -0.00310 -0.00275 -0.00586 2.19127 A21 2.08363 0.00097 -0.00014 0.00027 0.00011 2.08374 A22 2.12607 -0.00012 -0.00325 -0.00067 -0.00393 2.12214 A23 2.13192 -0.00036 0.00097 0.00059 0.00154 2.13346 A24 2.02520 0.00048 0.00229 0.00008 0.00236 2.02755 D1 3.13095 -0.00050 0.00539 -0.00718 -0.00179 3.12915 D2 -0.04759 -0.00004 0.00238 0.00243 0.00482 -0.04277 D3 0.00168 -0.00002 -0.00228 0.00544 0.00316 0.00484 D4 3.10633 0.00044 -0.00529 0.01506 0.00977 3.11610 D5 2.33076 -0.00082 -0.02352 -0.04804 -0.07156 2.25920 D6 -1.95337 -0.00030 -0.02296 -0.05138 -0.07433 -2.02770 D7 0.18504 -0.00090 -0.02207 -0.05523 -0.07731 0.10773 D8 -0.84626 -0.00038 -0.02634 -0.03881 -0.06515 -0.91142 D9 1.15279 0.00014 -0.02577 -0.04215 -0.06792 1.08487 D10 -2.99199 -0.00046 -0.02489 -0.04600 -0.07090 -3.06288 D11 -2.98071 -0.00032 0.00754 -0.00252 0.00502 -2.97569 D12 -0.95331 -0.00006 0.00602 -0.00388 0.00213 -0.95118 D13 1.22220 -0.00069 0.00613 0.00010 0.00621 1.22841 D14 1.15513 0.00007 0.00911 -0.00735 0.00177 1.15691 D15 -3.10065 0.00033 0.00759 -0.00870 -0.00112 -3.10177 D16 -0.92514 -0.00031 0.00770 -0.00473 0.00296 -0.92218 D17 -0.84982 -0.00040 0.01081 -0.00619 0.00464 -0.84518 D18 1.17758 -0.00014 0.00929 -0.00754 0.00175 1.17933 D19 -2.93009 -0.00077 0.00940 -0.00357 0.00583 -2.92427 D20 0.74737 0.00061 -0.03164 -0.00290 -0.03455 0.71282 D21 -2.42460 0.00074 -0.03488 -0.01062 -0.04552 -2.47013 D22 -1.32050 -0.00005 -0.03555 -0.00347 -0.03900 -1.35951 D23 1.79071 0.00008 -0.03879 -0.01119 -0.04998 1.74073 D24 2.92296 -0.00019 -0.03324 0.00136 -0.03187 2.89109 D25 -0.24901 -0.00006 -0.03648 -0.00636 -0.04285 -0.29186 D26 -3.11001 -0.00013 0.00960 0.00003 0.00962 -3.10039 D27 0.02977 0.00003 0.00610 -0.00269 0.00339 0.03316 D28 -0.00009 0.00001 0.00626 -0.00799 -0.00172 -0.00181 D29 3.13969 0.00018 0.00276 -0.01071 -0.00794 3.13174 Item Value Threshold Converged? Maximum Force 0.003282 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.180312 0.001800 NO RMS Displacement 0.044445 0.001200 NO Predicted change in Energy=-1.231182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238630 -0.425405 0.570001 2 1 0 -2.331294 -0.865122 -0.402809 3 1 0 -3.016905 -0.659133 1.271608 4 6 0 -1.244741 0.372263 0.895502 5 1 0 -1.214955 0.791730 1.887335 6 6 0 -0.069860 0.764513 0.028437 7 1 0 0.026394 1.848450 0.040267 8 1 0 0.835588 0.381187 0.495089 9 6 0 -0.107681 0.284653 -1.436299 10 1 0 0.867839 0.495313 -1.870941 11 1 0 -0.243619 -0.790191 -1.480244 12 6 0 -1.152431 0.988476 -2.272501 13 1 0 -1.241120 2.047301 -2.094335 14 6 0 -1.898342 0.424837 -3.197965 15 1 0 -2.596755 0.994339 -3.781183 16 1 0 -1.840850 -0.625357 -3.419759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071586 0.000000 3 H 1.073590 1.821035 0.000000 4 C 1.315310 2.096981 2.084659 0.000000 5 H 2.065114 3.039100 2.393982 1.077299 0.000000 6 C 2.532342 2.820597 3.501046 1.511954 2.183457 7 H 3.252901 3.621945 4.131083 2.127519 2.463588 8 H 3.179153 3.519751 4.065336 2.118532 2.512294 9 C 3.011704 2.708235 4.084982 2.595742 3.539735 10 H 4.056607 3.773678 5.128313 3.483007 4.307033 11 H 2.883859 2.350504 3.909090 2.828023 3.845329 12 C 3.355399 2.884664 4.330310 3.228696 4.164955 13 H 3.769348 3.540049 4.669880 3.427082 4.175026 14 C 3.877663 3.108752 4.733208 4.145652 5.144113 15 H 4.590939 3.865420 5.333028 4.907779 5.838023 16 H 4.014523 3.065943 4.836649 4.469012 5.528573 6 7 8 9 10 6 C 0.000000 7 H 1.088267 0.000000 8 H 1.088365 1.736237 0.000000 9 C 1.541800 2.154921 2.151589 0.000000 10 H 2.135271 2.488318 2.369000 1.088545 0.000000 11 H 2.173342 3.057333 2.537470 1.084296 1.743703 12 C 2.552730 2.734608 3.461296 1.511986 2.118006 13 H 2.742910 2.490514 3.713996 2.196503 2.627980 14 C 3.724029 4.027087 4.595098 2.515867 3.068830 15 H 4.577250 4.713162 5.517557 3.492510 3.987664 16 H 4.118033 4.645223 4.847936 2.786773 3.315378 11 12 13 14 15 11 H 0.000000 12 C 2.148782 0.000000 13 H 3.069768 1.077367 0.000000 14 C 2.676746 1.315506 2.069378 0.000000 15 H 3.743810 2.088595 2.406643 1.073432 0.000000 16 H 2.517943 2.096325 3.042946 1.074898 1.823577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500745 1.360242 0.176773 2 1 0 0.577939 1.598135 0.666807 3 1 0 2.183537 2.175758 0.030745 4 6 0 1.787378 0.147708 -0.244703 5 1 0 2.728105 -0.024094 -0.740777 6 6 0 0.943064 -1.096161 -0.083671 7 1 0 0.842095 -1.577772 -1.054331 8 1 0 1.493469 -1.798092 0.539936 9 6 0 -0.461028 -0.898678 0.521862 10 1 0 -0.866350 -1.887682 0.728054 11 1 0 -0.394925 -0.383606 1.473718 12 6 0 -1.420096 -0.185623 -0.404337 13 1 0 -1.362498 -0.484448 -1.437829 14 6 0 -2.315302 0.706466 -0.039181 15 1 0 -2.991218 1.147156 -0.747126 16 1 0 -2.418719 1.030918 0.980349 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7686210 2.3439360 1.8519112 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.5318240072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.689017695 A.U. after 11 cycles Convg = 0.3594D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000662131 -0.000126560 -0.000841332 2 1 -0.000105191 0.000274456 0.000035490 3 1 0.000094067 0.000112649 0.000075390 4 6 0.000684965 -0.000269078 0.000845817 5 1 -0.000397233 -0.000131404 -0.000090061 6 6 0.000976168 0.000903420 -0.000020639 7 1 -0.000428681 -0.000249400 -0.000205175 8 1 -0.000546477 -0.000188932 0.000043043 9 6 0.001327372 -0.000897106 -0.001462434 10 1 -0.000315850 0.000140260 0.000257391 11 1 -0.000432119 0.000219184 0.000171641 12 6 0.000474927 0.001396997 0.001164753 13 1 -0.000204326 -0.000311430 0.000085211 14 6 -0.000426318 -0.000523296 -0.000770316 15 1 -0.000111768 -0.000163610 0.000141903 16 1 0.000072596 -0.000186150 0.000569319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462434 RMS 0.000566764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001708920 RMS 0.000503984 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 7 8 9 DE= -1.61D-04 DEPred=-1.23D-04 R= 1.31D+00 SS= 1.41D+00 RLast= 2.04D-01 DXNew= 4.0363D+00 6.1153D-01 Trust test= 1.31D+00 RLast= 2.04D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00124 0.00231 0.00646 0.01308 0.01704 Eigenvalues --- 0.02677 0.02691 0.02839 0.03568 0.04165 Eigenvalues --- 0.04912 0.05311 0.05992 0.09355 0.09941 Eigenvalues --- 0.12739 0.13202 0.13717 0.15949 0.15999 Eigenvalues --- 0.16007 0.16100 0.17299 0.19380 0.21557 Eigenvalues --- 0.23591 0.24866 0.28344 0.30707 0.32304 Eigenvalues --- 0.37095 0.37179 0.37202 0.37230 0.37230 Eigenvalues --- 0.37232 0.37256 0.37374 0.37784 0.38419 Eigenvalues --- 0.54161 0.64832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.40735717D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47337 -0.47337 Iteration 1 RMS(Cart)= 0.02804518 RMS(Int)= 0.00039097 Iteration 2 RMS(Cart)= 0.00053263 RMS(Int)= 0.00000730 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02500 -0.00014 -0.00017 -0.00038 -0.00055 2.02446 R2 2.02879 -0.00004 -0.00028 -0.00006 -0.00034 2.02845 R3 2.48558 0.00053 0.00198 0.00033 0.00231 2.48789 R4 2.03580 -0.00015 -0.00011 -0.00034 -0.00045 2.03535 R5 2.85718 0.00035 -0.00005 0.00107 0.00102 2.85820 R6 2.05653 -0.00029 0.00017 -0.00057 -0.00040 2.05613 R7 2.05671 -0.00037 -0.00039 -0.00056 -0.00095 2.05577 R8 2.91358 -0.00006 -0.00335 0.00016 -0.00319 2.91039 R9 2.05705 -0.00036 -0.00021 -0.00065 -0.00086 2.05619 R10 2.04902 -0.00017 -0.00001 -0.00033 -0.00033 2.04869 R11 2.85724 -0.00043 0.00184 0.00027 0.00211 2.85935 R12 2.03593 -0.00028 -0.00012 -0.00062 -0.00075 2.03518 R13 2.48595 0.00068 0.00190 0.00061 0.00251 2.48846 R14 2.02849 -0.00009 0.00008 -0.00009 -0.00001 2.02848 R15 2.03126 0.00007 0.00014 -0.00022 -0.00007 2.03119 A1 2.02779 0.00012 0.00257 0.00151 0.00407 2.03186 A2 2.13987 0.00007 -0.00251 -0.00023 -0.00274 2.13713 A3 2.11540 -0.00020 -0.00009 -0.00114 -0.00124 2.11416 A4 2.07700 -0.00005 0.00210 -0.00052 0.00157 2.07858 A5 2.21753 -0.00066 -0.00212 -0.00183 -0.00395 2.21358 A6 1.98830 0.00071 0.00010 0.00236 0.00246 1.99076 A7 1.89747 0.00018 0.00039 -0.00124 -0.00085 1.89663 A8 1.88515 0.00049 0.00135 0.00054 0.00188 1.88704 A9 2.03197 -0.00149 -0.00161 -0.00297 -0.00457 2.02740 A10 1.84685 0.00005 -0.00188 0.00333 0.00145 1.84829 A11 1.89916 0.00056 0.00267 -0.00027 0.00240 1.90156 A12 1.89455 0.00033 -0.00103 0.00124 0.00021 1.89476 A13 1.87247 0.00046 0.00169 0.00153 0.00322 1.87569 A14 1.92847 0.00007 -0.00099 -0.00342 -0.00441 1.92406 A15 1.97956 -0.00117 0.00316 -0.00201 0.00114 1.98070 A16 1.86294 0.00006 -0.00152 0.00388 0.00237 1.86531 A17 1.88423 0.00069 -0.00287 0.00328 0.00039 1.88462 A18 1.93093 0.00000 0.00024 -0.00253 -0.00229 1.92863 A19 2.00745 0.00092 0.00257 0.00276 0.00529 2.01274 A20 2.19127 -0.00171 -0.00278 -0.00381 -0.00662 2.18466 A21 2.08374 0.00080 0.00005 0.00165 0.00167 2.08542 A22 2.12214 0.00045 -0.00186 0.00130 -0.00057 2.12157 A23 2.13346 -0.00070 0.00073 -0.00262 -0.00190 2.13156 A24 2.02755 0.00026 0.00112 0.00139 0.00250 2.03005 D1 3.12915 -0.00042 -0.00085 0.00387 0.00302 3.13217 D2 -0.04277 -0.00003 0.00228 0.00441 0.00670 -0.03608 D3 0.00484 -0.00018 0.00149 -0.00636 -0.00487 -0.00003 D4 3.11610 0.00021 0.00462 -0.00582 -0.00119 3.11490 D5 2.25920 -0.00069 -0.03388 -0.01492 -0.04879 2.21041 D6 -2.02770 -0.00028 -0.03518 -0.01136 -0.04654 -2.07424 D7 0.10773 -0.00050 -0.03659 -0.01137 -0.04797 0.05976 D8 -0.91142 -0.00033 -0.03084 -0.01444 -0.04528 -0.95669 D9 1.08487 0.00008 -0.03215 -0.01088 -0.04303 1.04184 D10 -3.06288 -0.00014 -0.03356 -0.01089 -0.04446 -3.10734 D11 -2.97569 -0.00027 0.00238 0.00367 0.00605 -2.96963 D12 -0.95118 0.00010 0.00101 0.00736 0.00836 -0.94282 D13 1.22841 -0.00073 0.00294 -0.00022 0.00271 1.23113 D14 1.15691 0.00012 0.00084 0.00773 0.00857 1.16548 D15 -3.10177 0.00049 -0.00053 0.01141 0.01088 -3.09089 D16 -0.92218 -0.00034 0.00140 0.00383 0.00523 -0.91695 D17 -0.84518 -0.00040 0.00219 0.00328 0.00548 -0.83970 D18 1.17933 -0.00004 0.00083 0.00696 0.00779 1.18712 D19 -2.92427 -0.00087 0.00276 -0.00062 0.00214 -2.92212 D20 0.71282 0.00040 -0.01636 0.01958 0.00322 0.71604 D21 -2.47013 0.00074 -0.02155 0.03656 0.01500 -2.45512 D22 -1.35951 0.00007 -0.01846 0.01669 -0.00177 -1.36127 D23 1.74073 0.00042 -0.02366 0.03367 0.01002 1.75075 D24 2.89109 -0.00040 -0.01509 0.01151 -0.00357 2.88751 D25 -0.29186 -0.00006 -0.02028 0.02849 0.00821 -0.28365 D26 -3.10039 -0.00035 0.00455 -0.01216 -0.00760 -3.10799 D27 0.03316 0.00014 0.00161 -0.00145 0.00016 0.03332 D28 -0.00181 0.00000 -0.00081 0.00552 0.00470 0.00290 D29 3.13174 0.00050 -0.00376 0.01622 0.01246 -3.13898 Item Value Threshold Converged? Maximum Force 0.001709 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.114651 0.001800 NO RMS Displacement 0.027993 0.001200 NO Predicted change in Energy=-7.405166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.247863 -0.404542 0.543661 2 1 0 -2.349653 -0.804451 -0.444969 3 1 0 -3.023496 -0.654752 1.242228 4 6 0 -1.237052 0.362426 0.894779 5 1 0 -1.193013 0.742422 1.901619 6 6 0 -0.063915 0.768181 0.030636 7 1 0 0.021181 1.852799 0.045850 8 1 0 0.844767 0.391408 0.495167 9 6 0 -0.101025 0.289859 -1.432843 10 1 0 0.872451 0.501505 -1.870439 11 1 0 -0.237052 -0.784950 -1.472808 12 6 0 -1.150892 0.988375 -2.269103 13 1 0 -1.247393 2.047122 -2.097026 14 6 0 -1.902055 0.409044 -3.182438 15 1 0 -2.609830 0.967823 -3.764733 16 1 0 -1.842523 -0.644415 -3.387379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071297 0.000000 3 H 1.073409 1.822940 0.000000 4 C 1.316534 2.096285 2.084887 0.000000 5 H 2.066951 3.039262 2.395321 1.077062 0.000000 6 C 2.531423 2.814955 3.500259 1.512492 2.185430 7 H 3.239130 3.594820 4.121794 2.127215 2.480138 8 H 3.193783 3.538115 4.076274 2.120024 2.500774 9 C 2.999612 2.688818 4.072976 2.591071 3.537780 10 H 4.047859 3.757585 5.118987 3.480773 4.307274 11 H 2.873016 2.349451 3.892640 2.814595 3.825374 12 C 3.324936 2.824662 4.305341 3.226358 4.178180 13 H 3.739628 3.475016 4.648149 3.433541 4.206467 14 C 3.829532 3.027648 4.686893 4.131357 5.144077 15 H 4.536150 3.772198 5.279539 4.895108 5.845146 16 H 3.959155 2.990078 4.777873 4.440406 5.506240 6 7 8 9 10 6 C 0.000000 7 H 1.088057 0.000000 8 H 1.087865 1.736618 0.000000 9 C 1.540110 2.155051 2.149896 0.000000 10 H 2.135880 2.494558 2.368328 1.088090 0.000000 11 H 2.168534 3.054624 2.535168 1.084120 1.744728 12 C 2.553195 2.734957 3.461244 1.513102 2.118936 13 H 2.750137 2.497790 3.719944 2.200743 2.633251 14 C 3.719084 4.025557 4.590220 2.513763 3.070468 15 H 4.574535 4.714440 5.514820 3.491626 3.991501 16 H 4.103864 4.636435 4.834110 2.779550 3.314411 11 12 13 14 15 11 H 0.000000 12 C 2.147992 0.000000 13 H 3.071005 1.076971 0.000000 14 C 2.668463 1.316835 2.071232 0.000000 15 H 3.735667 2.089458 2.408811 1.073427 0.000000 16 H 2.502573 2.096402 3.043610 1.074859 1.824957 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460676 1.373242 0.167466 2 1 0 0.514475 1.595282 0.618110 3 1 0 2.136019 2.198338 0.043629 4 6 0 1.787691 0.160744 -0.227722 5 1 0 2.750742 0.000045 -0.682445 6 6 0 0.954509 -1.093843 -0.088255 7 1 0 0.862392 -1.561286 -1.066457 8 1 0 1.506506 -1.799731 0.528568 9 6 0 -0.451435 -0.911872 0.513532 10 1 0 -0.852371 -1.903608 0.712649 11 1 0 -0.387813 -0.400794 1.467506 12 6 0 -1.413856 -0.195413 -0.408374 13 1 0 -1.357880 -0.481497 -1.445143 14 6 0 -2.303753 0.698334 -0.029754 15 1 0 -2.980049 1.149583 -0.730641 16 1 0 -2.395016 1.016503 0.992871 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7458162 2.3742563 1.8636005 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.8295921743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.689103617 A.U. after 10 cycles Convg = 0.8024D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001159050 0.000310305 0.000247582 2 1 -0.000574300 0.000284747 0.000265963 3 1 -0.000234034 0.000176632 -0.000080193 4 6 -0.000230267 -0.001233162 0.000009546 5 1 -0.000430129 0.000050892 -0.000046093 6 6 0.000326143 0.001157595 0.000667654 7 1 -0.000167980 -0.000002255 -0.000209456 8 1 -0.000436812 -0.000269231 0.000258508 9 6 0.000828503 -0.000298516 -0.002159827 10 1 -0.000046633 0.000152411 0.000252109 11 1 -0.000203202 0.000085548 -0.000164939 12 6 -0.000650774 -0.000755808 0.000472992 13 1 0.000322709 -0.000087760 -0.000105606 14 6 0.000159986 0.000791171 0.000529206 15 1 -0.000047268 -0.000302659 -0.000058226 16 1 0.000225009 -0.000059913 0.000120780 ------------------------------------------------------------------- Cartesian Forces: Max 0.002159827 RMS 0.000543469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001191618 RMS 0.000375042 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 7 8 9 10 DE= -8.59D-05 DEPred=-7.41D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 4.0363D+00 3.5659D-01 Trust test= 1.16D+00 RLast= 1.19D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00108 0.00217 0.00595 0.01333 0.01687 Eigenvalues --- 0.02670 0.02738 0.02946 0.03583 0.04161 Eigenvalues --- 0.04827 0.05273 0.05394 0.09451 0.09895 Eigenvalues --- 0.12887 0.13486 0.14484 0.15928 0.16004 Eigenvalues --- 0.16013 0.16185 0.16956 0.19579 0.21653 Eigenvalues --- 0.23091 0.25015 0.28406 0.29903 0.35550 Eigenvalues --- 0.37048 0.37170 0.37210 0.37230 0.37231 Eigenvalues --- 0.37240 0.37259 0.37349 0.37704 0.41176 Eigenvalues --- 0.54191 0.70730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.89343100D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03570 0.19884 -0.23454 Iteration 1 RMS(Cart)= 0.02362713 RMS(Int)= 0.00035506 Iteration 2 RMS(Cart)= 0.00055785 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02446 -0.00030 -0.00010 -0.00048 -0.00058 2.02387 R2 2.02845 0.00008 -0.00015 0.00028 0.00013 2.02858 R3 2.48789 -0.00083 0.00106 -0.00074 0.00033 2.48822 R4 2.03535 -0.00004 -0.00007 0.00014 0.00007 2.03543 R5 2.85820 0.00058 0.00001 0.00066 0.00067 2.85886 R6 2.05613 -0.00002 0.00007 0.00002 0.00009 2.05622 R7 2.05577 -0.00016 -0.00023 -0.00008 -0.00030 2.05547 R8 2.91039 0.00119 -0.00178 0.00227 0.00050 2.91088 R9 2.05619 -0.00011 -0.00014 0.00000 -0.00014 2.05605 R10 2.04869 -0.00005 -0.00002 0.00000 -0.00001 2.04868 R11 2.85935 -0.00073 0.00099 -0.00089 0.00010 2.85945 R12 2.03518 -0.00013 -0.00009 -0.00009 -0.00017 2.03501 R13 2.48846 -0.00079 0.00103 -0.00072 0.00031 2.48877 R14 2.02848 -0.00009 0.00004 -0.00015 -0.00011 2.02838 R15 2.03119 0.00005 0.00007 0.00024 0.00031 2.03150 A1 2.03186 -0.00034 0.00142 -0.00109 0.00032 2.03218 A2 2.13713 0.00053 -0.00134 0.00183 0.00048 2.13761 A3 2.11416 -0.00020 -0.00009 -0.00078 -0.00088 2.11328 A4 2.07858 -0.00075 0.00110 -0.00177 -0.00068 2.07789 A5 2.21358 0.00083 -0.00119 0.00304 0.00184 2.21542 A6 1.99076 -0.00007 0.00014 -0.00113 -0.00101 1.98975 A7 1.89663 -0.00018 0.00017 -0.00039 -0.00022 1.89640 A8 1.88704 -0.00038 0.00073 -0.00200 -0.00126 1.88577 A9 2.02740 0.00049 -0.00096 0.00256 0.00160 2.02900 A10 1.84829 0.00023 -0.00088 0.00127 0.00039 1.84869 A11 1.90156 -0.00018 0.00141 -0.00139 0.00002 1.90158 A12 1.89476 0.00001 -0.00050 -0.00012 -0.00063 1.89413 A13 1.87569 0.00009 0.00095 -0.00108 -0.00013 1.87556 A14 1.92406 0.00036 -0.00065 -0.00071 -0.00135 1.92271 A15 1.98070 -0.00083 0.00161 -0.00092 0.00069 1.98139 A16 1.86531 -0.00001 -0.00067 0.00203 0.00136 1.86667 A17 1.88462 0.00054 -0.00141 0.00202 0.00060 1.88522 A18 1.92863 -0.00009 0.00004 -0.00108 -0.00103 1.92760 A19 2.01274 0.00005 0.00146 -0.00066 0.00079 2.01353 A20 2.18466 -0.00044 -0.00161 -0.00020 -0.00182 2.18283 A21 2.08542 0.00038 0.00009 0.00070 0.00078 2.08620 A22 2.12157 0.00057 -0.00094 0.00195 0.00101 2.12258 A23 2.13156 -0.00054 0.00029 -0.00160 -0.00131 2.13025 A24 2.03005 -0.00003 0.00064 -0.00035 0.00029 2.03034 D1 3.13217 -0.00056 -0.00031 -0.00832 -0.00863 3.12354 D2 -0.03608 -0.00022 0.00137 -0.00142 -0.00005 -0.03613 D3 -0.00003 0.00008 0.00057 -0.00182 -0.00125 -0.00129 D4 3.11490 0.00042 0.00225 0.00508 0.00733 3.12223 D5 2.21041 -0.00031 -0.01853 -0.02695 -0.04547 2.16494 D6 -2.07424 -0.00034 -0.01909 -0.02669 -0.04578 -2.12003 D7 0.05976 -0.00028 -0.01984 -0.02664 -0.04648 0.01328 D8 -0.95669 0.00000 -0.01690 -0.02036 -0.03726 -0.99395 D9 1.04184 -0.00002 -0.01747 -0.02010 -0.03757 1.00427 D10 -3.10734 0.00004 -0.01822 -0.02005 -0.03827 3.13758 D11 -2.96963 -0.00009 0.00139 -0.00088 0.00051 -2.96912 D12 -0.94282 0.00014 0.00080 0.00055 0.00134 -0.94147 D13 1.23113 -0.00032 0.00155 -0.00211 -0.00057 1.23056 D14 1.16548 -0.00006 0.00072 -0.00111 -0.00038 1.16510 D15 -3.09089 0.00017 0.00013 0.00032 0.00045 -3.09044 D16 -0.91695 -0.00029 0.00088 -0.00234 -0.00146 -0.91841 D17 -0.83970 -0.00024 0.00128 -0.00181 -0.00052 -0.84022 D18 1.18712 -0.00001 0.00069 -0.00038 0.00031 1.18743 D19 -2.92212 -0.00047 0.00144 -0.00304 -0.00160 -2.92372 D20 0.71604 0.00018 -0.00799 0.01322 0.00523 0.72127 D21 -2.45512 0.00014 -0.01014 0.00680 -0.00334 -2.45846 D22 -1.36127 0.00022 -0.00921 0.01377 0.00456 -1.35671 D23 1.75075 0.00017 -0.01136 0.00735 -0.00401 1.74674 D24 2.88751 -0.00003 -0.00760 0.01075 0.00315 2.89066 D25 -0.28365 -0.00008 -0.00976 0.00434 -0.00542 -0.28907 D26 -3.10799 -0.00001 0.00198 0.00566 0.00765 -3.10035 D27 0.03332 -0.00003 0.00080 0.00146 0.00226 0.03558 D28 0.00290 -0.00007 -0.00023 -0.00102 -0.00126 0.00164 D29 -3.13898 -0.00008 -0.00142 -0.00523 -0.00664 3.13756 Item Value Threshold Converged? Maximum Force 0.001192 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.106683 0.001800 NO RMS Displacement 0.023642 0.001200 NO Predicted change in Energy=-3.441186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.258555 -0.386996 0.538534 2 1 0 -2.385068 -0.747997 -0.461811 3 1 0 -3.029164 -0.643867 1.240342 4 6 0 -1.228237 0.349116 0.899510 5 1 0 -1.164621 0.696787 1.916970 6 6 0 -0.062001 0.768321 0.031835 7 1 0 0.012974 1.853686 0.050109 8 1 0 0.851076 0.398346 0.492826 9 6 0 -0.097591 0.293894 -1.433226 10 1 0 0.872821 0.516327 -1.872095 11 1 0 -0.224115 -0.782015 -1.474642 12 6 0 -1.156712 0.983030 -2.265687 13 1 0 -1.261578 2.041105 -2.094953 14 6 0 -1.899843 0.396442 -3.181195 15 1 0 -2.610753 0.947675 -3.766749 16 1 0 -1.825995 -0.656000 -3.387565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070988 0.000000 3 H 1.073479 1.822917 0.000000 4 C 1.316707 2.096451 2.084591 0.000000 5 H 2.066728 3.038995 2.394097 1.077101 0.000000 6 C 2.533051 2.817720 3.501260 1.512845 2.185091 7 H 3.227856 3.575111 4.112059 2.127397 2.492050 8 H 3.207593 3.563434 4.086716 2.119282 2.486018 9 C 3.003533 2.694761 4.076945 2.592888 3.539024 10 H 4.053718 3.768455 5.124334 3.481981 4.305896 11 H 2.889266 2.386777 3.906216 2.815016 3.817648 12 C 3.309786 2.785549 4.294777 3.228844 4.192447 13 H 3.718184 3.421765 4.632238 3.439586 4.232271 14 C 3.818223 2.990022 4.680555 4.135873 5.159655 15 H 4.521156 3.721405 5.270582 4.903427 5.870170 16 H 3.959005 2.980112 4.781766 4.443713 5.514122 6 7 8 9 10 6 C 0.000000 7 H 1.088105 0.000000 8 H 1.087705 1.736786 0.000000 9 C 1.540374 2.155332 2.149548 0.000000 10 H 2.135963 2.494540 2.367962 1.088017 0.000000 11 H 2.167785 3.054176 2.533815 1.084114 1.745545 12 C 2.554035 2.736624 3.461569 1.513155 2.119370 13 H 2.753578 2.502179 3.722709 2.201248 2.632541 14 C 3.720150 4.027871 4.589769 2.512772 3.068514 15 H 4.577941 4.719449 5.516339 3.491238 3.988867 16 H 4.102762 4.636586 4.830713 2.776530 3.309774 11 12 13 14 15 11 H 0.000000 12 C 2.147294 0.000000 13 H 3.071013 1.076879 0.000000 14 C 2.666298 1.316998 2.071767 0.000000 15 H 3.733848 2.090137 2.410553 1.073371 0.000000 16 H 2.498235 2.095942 3.043647 1.075023 1.825211 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447613 1.380217 0.159671 2 1 0 0.482544 1.605488 0.565764 3 1 0 2.124755 2.205991 0.050432 4 6 0 1.793639 0.164154 -0.207989 5 1 0 2.773319 0.002776 -0.625520 6 6 0 0.958945 -1.092354 -0.093206 7 1 0 0.873269 -1.544584 -1.079167 8 1 0 1.507707 -1.806937 0.516166 9 6 0 -0.451018 -0.921621 0.503122 10 1 0 -0.851746 -1.916864 0.683916 11 1 0 -0.392318 -0.424960 1.464988 12 6 0 -1.409211 -0.190397 -0.411654 13 1 0 -1.351365 -0.461650 -1.452203 14 6 0 -2.303966 0.693018 -0.019894 15 1 0 -2.982578 1.152048 -0.713364 16 1 0 -2.399604 0.990586 1.008689 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7467088 2.3801019 1.8622704 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.8518166026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.689137001 A.U. after 10 cycles Convg = 0.6798D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001122543 0.000658271 0.000303140 2 1 -0.000300311 -0.000035567 0.000212868 3 1 -0.000136533 0.000053500 -0.000034212 4 6 -0.000511605 -0.000840731 -0.000277021 5 1 -0.000300959 -0.000070083 0.000005605 6 6 0.000332563 0.000815613 0.000801868 7 1 -0.000131824 0.000056430 -0.000114882 8 1 -0.000333297 -0.000240896 0.000191778 9 6 0.000183915 -0.000316031 -0.001552975 10 1 -0.000095831 0.000178505 0.000155853 11 1 -0.000191549 0.000021325 -0.000127042 12 6 -0.000027014 -0.000696061 -0.000346040 13 1 0.000095215 -0.000083103 0.000110898 14 6 0.000440500 0.000760359 0.000390674 15 1 -0.000199002 -0.000281926 0.000097214 16 1 0.000053190 0.000020394 0.000182274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552975 RMS 0.000436157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001152030 RMS 0.000299834 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -3.34D-05 DEPred=-3.44D-05 R= 9.70D-01 SS= 1.41D+00 RLast= 1.05D-01 DXNew= 4.0363D+00 3.1429D-01 Trust test= 9.70D-01 RLast= 1.05D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00156 0.00196 0.00556 0.01478 0.01663 Eigenvalues --- 0.02678 0.02778 0.03365 0.03579 0.03976 Eigenvalues --- 0.04635 0.05054 0.05345 0.09421 0.09898 Eigenvalues --- 0.12868 0.13542 0.13997 0.15778 0.16002 Eigenvalues --- 0.16013 0.16168 0.16233 0.19129 0.21576 Eigenvalues --- 0.22247 0.24653 0.28518 0.29232 0.34583 Eigenvalues --- 0.36987 0.37179 0.37213 0.37230 0.37239 Eigenvalues --- 0.37242 0.37247 0.37334 0.37660 0.39131 Eigenvalues --- 0.54191 0.67477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.13761380D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43506 -0.15042 -0.80524 0.52060 Iteration 1 RMS(Cart)= 0.02123327 RMS(Int)= 0.00020121 Iteration 2 RMS(Cart)= 0.00030540 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000573 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02387 -0.00015 -0.00022 -0.00007 -0.00029 2.02358 R2 2.02858 0.00006 0.00027 0.00001 0.00029 2.02887 R3 2.48822 -0.00105 -0.00138 0.00043 -0.00095 2.48727 R4 2.03543 -0.00004 0.00003 -0.00003 0.00000 2.03543 R5 2.85886 0.00028 0.00064 0.00050 0.00113 2.86000 R6 2.05622 0.00005 -0.00026 0.00001 -0.00026 2.05597 R7 2.05547 -0.00012 0.00003 -0.00058 -0.00055 2.05491 R8 2.91088 0.00115 0.00300 0.00201 0.00500 2.91588 R9 2.05605 -0.00011 -0.00007 -0.00064 -0.00071 2.05534 R10 2.04868 0.00001 -0.00009 -0.00009 -0.00018 2.04850 R11 2.85945 -0.00062 -0.00138 -0.00077 -0.00215 2.85730 R12 2.03501 -0.00007 -0.00015 0.00009 -0.00006 2.03495 R13 2.48877 -0.00085 -0.00124 0.00051 -0.00073 2.48803 R14 2.02838 -0.00007 -0.00014 -0.00011 -0.00025 2.02812 R15 2.03150 -0.00005 -0.00004 0.00016 0.00012 2.03162 A1 2.03218 -0.00027 -0.00153 -0.00033 -0.00186 2.03032 A2 2.13761 0.00040 0.00219 0.00049 0.00267 2.14028 A3 2.11328 -0.00014 -0.00064 -0.00023 -0.00087 2.11241 A4 2.07789 -0.00058 -0.00216 -0.00077 -0.00292 2.07497 A5 2.21542 0.00056 0.00201 0.00061 0.00262 2.21803 A6 1.98975 0.00002 0.00015 0.00019 0.00034 1.99009 A7 1.89640 -0.00008 -0.00077 0.00127 0.00049 1.89690 A8 1.88577 -0.00033 -0.00149 -0.00102 -0.00250 1.88327 A9 2.02900 0.00030 0.00116 -0.00088 0.00028 2.02929 A10 1.84869 0.00017 0.00265 -0.00041 0.00224 1.85092 A11 1.90158 -0.00016 -0.00225 0.00160 -0.00066 1.90092 A12 1.89413 0.00009 0.00092 -0.00057 0.00035 1.89449 A13 1.87556 0.00005 -0.00100 0.00045 -0.00055 1.87501 A14 1.92271 0.00025 -0.00076 0.00166 0.00089 1.92360 A15 1.98139 -0.00049 -0.00285 -0.00077 -0.00363 1.97775 A16 1.86667 0.00003 0.00293 -0.00028 0.00266 1.86932 A17 1.88522 0.00025 0.00353 -0.00185 0.00170 1.88692 A18 1.92760 -0.00006 -0.00137 0.00073 -0.00066 1.92694 A19 2.01353 -0.00008 -0.00097 0.00057 -0.00040 2.01313 A20 2.18283 -0.00014 0.00038 -0.00142 -0.00104 2.18179 A21 2.08620 0.00023 0.00076 0.00088 0.00163 2.08783 A22 2.12258 0.00044 0.00232 0.00052 0.00284 2.12541 A23 2.13025 -0.00038 -0.00191 -0.00061 -0.00253 2.12772 A24 2.03034 -0.00005 -0.00039 0.00010 -0.00029 2.03005 D1 3.12354 -0.00012 -0.00196 0.00069 -0.00126 3.12228 D2 -0.03613 0.00000 -0.00062 0.00214 0.00151 -0.03462 D3 -0.00129 0.00005 -0.00357 0.00592 0.00235 0.00106 D4 3.12223 0.00016 -0.00224 0.00736 0.00511 3.12735 D5 2.16494 -0.00008 0.00359 0.00657 0.01015 2.17509 D6 -2.12003 -0.00010 0.00553 0.00621 0.01173 -2.10830 D7 0.01328 -0.00003 0.00637 0.00405 0.01042 0.02370 D8 -0.99395 0.00002 0.00482 0.00794 0.01277 -0.98118 D9 1.00427 0.00000 0.00676 0.00758 0.01435 1.01862 D10 3.13758 0.00008 0.00760 0.00543 0.01304 -3.13257 D11 -2.96912 -0.00006 -0.00067 -0.00216 -0.00283 -2.97195 D12 -0.94147 0.00014 0.00185 -0.00137 0.00049 -0.94098 D13 1.23056 -0.00011 -0.00271 0.00031 -0.00238 1.22818 D14 1.16510 -0.00004 0.00135 -0.00451 -0.00316 1.16193 D15 -3.09044 0.00016 0.00387 -0.00371 0.00016 -3.09028 D16 -0.91841 -0.00009 -0.00069 -0.00203 -0.00271 -0.92112 D17 -0.84022 -0.00021 -0.00108 -0.00456 -0.00565 -0.84587 D18 1.18743 -0.00001 0.00144 -0.00377 -0.00233 1.18510 D19 -2.92372 -0.00026 -0.00312 -0.00209 -0.00520 -2.92892 D20 0.72127 -0.00001 0.02118 0.01295 0.03412 0.75539 D21 -2.45846 0.00015 0.02652 0.01388 0.04040 -2.41806 D22 -1.35671 0.00006 0.02179 0.01412 0.03590 -1.32082 D23 1.74674 0.00023 0.02713 0.01505 0.04217 1.78891 D24 2.89066 -0.00009 0.01695 0.01513 0.03208 2.92274 D25 -0.28907 0.00007 0.02228 0.01606 0.03836 -0.25071 D26 -3.10035 -0.00030 -0.00384 -0.00664 -0.01048 -3.11082 D27 0.03558 -0.00001 -0.00074 -0.00475 -0.00548 0.03010 D28 0.00164 -0.00014 0.00169 -0.00568 -0.00399 -0.00235 D29 3.13756 0.00015 0.00479 -0.00379 0.00100 3.13857 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.082465 0.001800 NO RMS Displacement 0.021279 0.001200 NO Predicted change in Energy=-1.416511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.257704 -0.395539 0.526766 2 1 0 -2.376567 -0.766345 -0.470761 3 1 0 -3.034342 -0.647200 1.224033 4 6 0 -1.234240 0.347943 0.890291 5 1 0 -1.184093 0.703549 1.905759 6 6 0 -0.061582 0.769263 0.031292 7 1 0 0.013714 1.854422 0.052260 8 1 0 0.846436 0.395800 0.498724 9 6 0 -0.086947 0.297923 -1.437758 10 1 0 0.885419 0.524196 -1.869345 11 1 0 -0.213751 -0.777665 -1.483889 12 6 0 -1.143049 0.989442 -2.270013 13 1 0 -1.227106 2.052153 -2.117773 14 6 0 -1.910991 0.396760 -3.160215 15 1 0 -2.626666 0.944233 -3.743241 16 1 0 -1.855892 -0.661081 -3.343927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070834 0.000000 3 H 1.073630 1.821865 0.000000 4 C 1.316205 2.097382 2.083761 0.000000 5 H 2.064524 3.038163 2.390125 1.077101 0.000000 6 C 2.534800 2.822995 3.502328 1.513445 2.185858 7 H 3.232154 3.585445 4.113613 2.128183 2.488917 8 H 3.203544 3.560651 4.083425 2.117742 2.489479 9 C 3.008726 2.703722 4.082343 2.595880 3.542226 10 H 4.057891 3.776518 5.128906 3.484195 4.308882 11 H 2.892490 2.388374 3.912237 2.818709 3.824300 12 C 3.314001 2.800297 4.296969 3.226044 4.185749 13 H 3.747922 3.460902 4.660502 3.457287 4.243748 14 C 3.787054 2.966941 4.644718 4.106942 5.127045 15 H 4.490443 3.701047 5.231890 4.874836 5.835251 16 H 3.900542 2.921860 4.717541 4.396952 5.465596 6 7 8 9 10 6 C 0.000000 7 H 1.087970 0.000000 8 H 1.087413 1.737911 0.000000 9 C 1.543020 2.157075 2.151917 0.000000 10 H 2.137590 2.494381 2.371868 1.087640 0.000000 11 H 2.170694 3.056039 2.536094 1.084019 1.746880 12 C 2.552264 2.734821 3.460689 1.512019 2.119356 13 H 2.760930 2.507544 3.726814 2.199934 2.618995 14 C 3.707396 4.018614 4.581620 2.510730 3.082612 15 H 4.566986 4.712311 5.509763 3.490436 4.002831 16 H 4.081364 4.621392 4.815138 2.771704 3.330775 11 12 13 14 15 11 H 0.000000 12 C 2.145752 0.000000 13 H 3.071900 1.076847 0.000000 14 C 2.658941 1.316611 2.072368 0.000000 15 H 3.727165 2.091307 2.414208 1.073236 0.000000 16 H 2.483941 2.094197 3.043102 1.075088 1.824987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440875 1.380908 0.161035 2 1 0 0.481454 1.605783 0.580115 3 1 0 2.113957 2.208700 0.041028 4 6 0 1.785058 0.166793 -0.212940 5 1 0 2.759861 0.011862 -0.644104 6 6 0 0.956982 -1.094301 -0.092733 7 1 0 0.870820 -1.549818 -1.076989 8 1 0 1.512260 -1.801837 0.518434 9 6 0 -0.454919 -0.929577 0.507527 10 1 0 -0.850192 -1.926494 0.688844 11 1 0 -0.397720 -0.429774 1.467747 12 6 0 -1.413720 -0.203203 -0.408596 13 1 0 -1.376486 -0.499453 -1.443221 14 6 0 -2.281526 0.709052 -0.023668 15 1 0 -2.958266 1.172925 -0.715536 16 1 0 -2.352195 1.030070 0.999937 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6900917 2.4031376 1.8711709 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.9494218644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.689157332 A.U. after 10 cycles Convg = 0.7619D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366560 0.000370643 0.000121762 2 1 -0.000092346 0.000044115 0.000113723 3 1 0.000052859 -0.000124062 0.000016759 4 6 -0.000284488 -0.000132503 -0.000293168 5 1 -0.000015967 0.000022994 0.000008790 6 6 -0.000038810 -0.000157357 0.000138373 7 1 -0.000109322 -0.000000073 -0.000041905 8 1 0.000054165 -0.000071816 0.000061531 9 6 0.000037005 0.000202239 -0.000185235 10 1 0.000118266 0.000015556 0.000076140 11 1 0.000002532 0.000016409 -0.000003733 12 6 -0.000269208 -0.000474718 -0.000243525 13 1 0.000003837 -0.000053697 0.000060498 14 6 0.000188426 0.000336401 0.000198653 15 1 0.000019928 -0.000040198 -0.000057007 16 1 -0.000033438 0.000046065 0.000028345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474718 RMS 0.000160907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000488201 RMS 0.000126810 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -2.03D-05 DEPred=-1.42D-05 R= 1.44D+00 SS= 1.41D+00 RLast= 9.83D-02 DXNew= 4.0363D+00 2.9480D-01 Trust test= 1.44D+00 RLast= 9.83D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00143 0.00210 0.00501 0.01481 0.01693 Eigenvalues --- 0.02665 0.02934 0.03358 0.03632 0.04131 Eigenvalues --- 0.04651 0.05003 0.05348 0.09451 0.09929 Eigenvalues --- 0.12808 0.13482 0.14528 0.15245 0.15982 Eigenvalues --- 0.16010 0.16020 0.16337 0.20306 0.20993 Eigenvalues --- 0.21940 0.25991 0.27855 0.28670 0.33963 Eigenvalues --- 0.36911 0.37172 0.37202 0.37224 0.37232 Eigenvalues --- 0.37244 0.37259 0.37315 0.37615 0.38809 Eigenvalues --- 0.54099 0.64280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.23699164D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.62730 0.69842 -0.25220 -0.35072 0.27720 Iteration 1 RMS(Cart)= 0.00602261 RMS(Int)= 0.00001758 Iteration 2 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02358 -0.00011 -0.00002 -0.00014 -0.00016 2.02342 R2 2.02887 0.00000 0.00008 -0.00001 0.00007 2.02893 R3 2.48727 -0.00049 -0.00053 -0.00021 -0.00074 2.48652 R4 2.03543 0.00002 0.00006 0.00006 0.00011 2.03554 R5 2.86000 -0.00009 -0.00010 -0.00041 -0.00051 2.85948 R6 2.05597 -0.00001 0.00000 0.00009 0.00009 2.05605 R7 2.05491 0.00010 0.00027 -0.00006 0.00021 2.05512 R8 2.91588 0.00010 0.00003 0.00053 0.00056 2.91644 R9 2.05534 0.00008 0.00028 -0.00011 0.00017 2.05551 R10 2.04850 -0.00002 0.00004 0.00003 0.00007 2.04857 R11 2.85730 -0.00001 -0.00009 -0.00019 -0.00028 2.85702 R12 2.03495 -0.00004 -0.00002 0.00003 0.00001 2.03496 R13 2.48803 -0.00037 -0.00055 0.00000 -0.00055 2.48748 R14 2.02812 0.00000 0.00001 -0.00003 -0.00002 2.02810 R15 2.03162 -0.00005 -0.00003 -0.00001 -0.00004 2.03158 A1 2.03032 -0.00008 -0.00041 -0.00023 -0.00064 2.02968 A2 2.14028 0.00010 0.00043 0.00027 0.00069 2.14097 A3 2.11241 -0.00002 0.00000 -0.00001 -0.00001 2.11240 A4 2.07497 -0.00015 -0.00025 -0.00028 -0.00052 2.07444 A5 2.21803 0.00029 0.00057 0.00073 0.00131 2.21934 A6 1.99009 -0.00014 -0.00033 -0.00048 -0.00081 1.98928 A7 1.89690 -0.00018 -0.00055 -0.00011 -0.00066 1.89624 A8 1.88327 -0.00014 -0.00013 -0.00044 -0.00056 1.88271 A9 2.02929 0.00045 0.00102 0.00053 0.00155 2.03084 A10 1.85092 0.00010 0.00050 -0.00012 0.00038 1.85130 A11 1.90092 -0.00014 -0.00114 0.00046 -0.00068 1.90024 A12 1.89449 -0.00011 0.00028 -0.00039 -0.00011 1.89438 A13 1.87501 -0.00014 -0.00059 -0.00049 -0.00108 1.87393 A14 1.92360 0.00003 -0.00052 0.00071 0.00019 1.92379 A15 1.97775 0.00004 -0.00019 0.00050 0.00031 1.97807 A16 1.86932 0.00001 0.00052 -0.00032 0.00019 1.86952 A17 1.88692 0.00008 0.00127 -0.00108 0.00020 1.88712 A18 1.92694 -0.00004 -0.00040 0.00056 0.00014 1.92708 A19 2.01313 -0.00019 -0.00070 -0.00031 -0.00101 2.01212 A20 2.18179 0.00028 0.00094 0.00032 0.00126 2.18305 A21 2.08783 -0.00009 -0.00026 0.00004 -0.00022 2.08761 A22 2.12541 0.00007 0.00032 0.00019 0.00051 2.12593 A23 2.12772 -0.00003 -0.00005 0.00001 -0.00004 2.12768 A24 2.03005 -0.00004 -0.00027 -0.00020 -0.00047 2.02958 D1 3.12228 -0.00003 -0.00162 0.00231 0.00069 3.12297 D2 -0.03462 -0.00006 -0.00142 0.00000 -0.00142 -0.03604 D3 0.00106 -0.00010 -0.00252 0.00075 -0.00176 -0.00070 D4 3.12735 -0.00013 -0.00232 -0.00156 -0.00388 3.12347 D5 2.17509 0.00001 -0.00234 -0.00406 -0.00641 2.16868 D6 -2.10830 -0.00004 -0.00210 -0.00449 -0.00659 -2.11489 D7 0.02370 0.00002 -0.00112 -0.00498 -0.00610 0.01760 D8 -0.98118 -0.00002 -0.00216 -0.00627 -0.00844 -0.98961 D9 1.01862 -0.00006 -0.00192 -0.00670 -0.00862 1.01000 D10 -3.13257 -0.00001 -0.00094 -0.00719 -0.00813 -3.14070 D11 -2.97195 0.00000 0.00028 -0.00190 -0.00162 -2.97358 D12 -0.94098 -0.00005 0.00028 -0.00218 -0.00190 -0.94289 D13 1.22818 -0.00004 -0.00082 -0.00053 -0.00134 1.22684 D14 1.16193 0.00002 0.00119 -0.00252 -0.00133 1.16060 D15 -3.09028 -0.00002 0.00120 -0.00281 -0.00161 -3.09189 D16 -0.92112 -0.00001 0.00010 -0.00115 -0.00105 -0.92217 D17 -0.84587 0.00004 0.00106 -0.00241 -0.00136 -0.84723 D18 1.18510 0.00000 0.00106 -0.00270 -0.00164 1.18346 D19 -2.92892 0.00000 -0.00004 -0.00104 -0.00108 -2.93000 D20 0.75539 -0.00006 -0.00120 -0.00559 -0.00679 0.74860 D21 -2.41806 -0.00008 -0.00242 -0.00346 -0.00588 -2.42394 D22 -1.32082 0.00003 -0.00121 -0.00456 -0.00577 -1.32659 D23 1.78891 0.00001 -0.00243 -0.00242 -0.00485 1.78406 D24 2.92274 -0.00001 -0.00236 -0.00385 -0.00621 2.91654 D25 -0.25071 -0.00003 -0.00358 -0.00171 -0.00529 -0.25600 D26 -3.11082 0.00005 0.00317 -0.00367 -0.00049 -3.11132 D27 0.03010 0.00004 0.00185 -0.00100 0.00085 0.03095 D28 -0.00235 0.00003 0.00190 -0.00145 0.00045 -0.00191 D29 3.13857 0.00002 0.00058 0.00121 0.00179 3.14036 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.017946 0.001800 NO RMS Displacement 0.006021 0.001200 NO Predicted change in Energy=-3.688646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.260443 -0.391050 0.529720 2 1 0 -2.385944 -0.757026 -0.468687 3 1 0 -3.033325 -0.645515 1.230190 4 6 0 -1.233226 0.347317 0.891654 5 1 0 -1.177176 0.697136 1.908886 6 6 0 -0.062056 0.768613 0.031093 7 1 0 0.012131 1.853902 0.051692 8 1 0 0.846505 0.395809 0.498251 9 6 0 -0.087101 0.297671 -1.438399 10 1 0 0.884949 0.526810 -1.869413 11 1 0 -0.211174 -0.778252 -1.485064 12 6 0 -1.144725 0.987036 -2.270244 13 1 0 -1.234636 2.048443 -2.112302 14 6 0 -1.907865 0.395656 -3.164998 15 1 0 -2.625121 0.942386 -3.746757 16 1 0 -1.848156 -0.661082 -3.353423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070750 0.000000 3 H 1.073666 1.821461 0.000000 4 C 1.315810 2.097346 2.083430 0.000000 5 H 2.063908 3.037854 2.389275 1.077161 0.000000 6 C 2.535025 2.824501 3.502290 1.513174 2.185110 7 H 3.230002 3.583086 4.112269 2.127498 2.490327 8 H 3.205193 3.565491 4.083280 2.117168 2.485151 9 C 3.011851 2.708765 4.085487 2.597155 3.542901 10 H 4.061009 3.782725 5.131741 3.484591 4.307773 11 H 2.899790 2.400645 3.918515 2.821398 3.824765 12 C 3.314174 2.797853 4.299427 3.227177 4.189298 13 H 3.739477 3.449294 4.654562 3.452185 4.242556 14 C 3.793964 2.971082 4.654931 4.112652 5.135085 15 H 4.494363 3.700128 5.240044 4.879173 5.843200 16 H 3.914295 2.936005 4.734383 4.406324 5.476027 6 7 8 9 10 6 C 0.000000 7 H 1.088017 0.000000 8 H 1.087522 1.738284 0.000000 9 C 1.543315 2.156867 2.152177 0.000000 10 H 2.137103 2.492715 2.371597 1.087731 0.000000 11 H 2.171119 3.056096 2.535871 1.084058 1.747111 12 C 2.552652 2.735171 3.461085 1.511872 2.119446 13 H 2.758088 2.505024 3.725230 2.199132 2.620497 14 C 3.709596 4.019946 4.583225 2.511160 3.081486 15 H 4.568550 4.713192 5.510992 3.490804 4.002214 16 H 4.085233 4.623919 4.818051 2.772695 3.329150 11 12 13 14 15 11 H 0.000000 12 C 2.145755 0.000000 13 H 3.071010 1.076854 0.000000 14 C 2.660638 1.316320 2.071983 0.000000 15 H 3.728671 2.091329 2.414177 1.073226 0.000000 16 H 2.486806 2.093892 3.042748 1.075065 1.824691 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443739 1.380908 0.159954 2 1 0 0.482214 1.609776 0.571772 3 1 0 2.120961 2.206215 0.045948 4 6 0 1.786992 0.165709 -0.209948 5 1 0 2.764872 0.007845 -0.633156 6 6 0 0.956651 -1.093928 -0.093584 7 1 0 0.870915 -1.546363 -1.079349 8 1 0 1.510685 -1.803711 0.516300 9 6 0 -0.456286 -0.930343 0.505306 10 1 0 -0.851891 -1.928187 0.681270 11 1 0 -0.400253 -0.435022 1.467958 12 6 0 -1.413279 -0.199476 -0.408891 13 1 0 -1.369598 -0.487534 -1.445582 14 6 0 -2.285509 0.707287 -0.021986 15 1 0 -2.960082 1.174643 -0.713610 16 1 0 -2.361672 1.021400 1.003341 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6980123 2.3982704 1.8682216 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.9081028514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.689159805 A.U. after 9 cycles Convg = 0.8138D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008655 -0.000086409 -0.000002404 2 1 -0.000000677 0.000045977 -0.000026764 3 1 -0.000006350 0.000033426 -0.000005045 4 6 0.000086209 -0.000068578 0.000020344 5 1 -0.000026200 0.000055814 -0.000014856 6 6 -0.000030373 0.000000398 -0.000041143 7 1 -0.000001057 -0.000002309 -0.000023450 8 1 -0.000006899 -0.000013640 -0.000016178 9 6 0.000074696 0.000030890 -0.000017205 10 1 0.000040194 -0.000020279 0.000027146 11 1 -0.000011832 0.000020022 0.000030141 12 6 -0.000145771 0.000017165 0.000106993 13 1 0.000014611 -0.000009247 -0.000034313 14 6 -0.000054138 -0.000042851 0.000048891 15 1 0.000055010 0.000026055 -0.000040800 16 1 0.000021230 0.000013566 -0.000011356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145771 RMS 0.000043446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000114940 RMS 0.000031662 Search for a local minimum. Step number 13 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 7 8 9 10 11 12 13 DE= -2.47D-06 DEPred=-3.69D-06 R= 6.70D-01 SS= 1.41D+00 RLast= 2.44D-02 DXNew= 4.0363D+00 7.3182D-02 Trust test= 6.70D-01 RLast= 2.44D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00188 0.00210 0.00581 0.01511 0.01694 Eigenvalues --- 0.02713 0.02941 0.03498 0.03886 0.04084 Eigenvalues --- 0.04621 0.05036 0.05343 0.09300 0.09930 Eigenvalues --- 0.12690 0.13440 0.14760 0.15190 0.15980 Eigenvalues --- 0.16009 0.16026 0.16337 0.20204 0.20774 Eigenvalues --- 0.21883 0.26275 0.27965 0.28667 0.34772 Eigenvalues --- 0.36912 0.37172 0.37194 0.37227 0.37232 Eigenvalues --- 0.37245 0.37291 0.37340 0.37662 0.39484 Eigenvalues --- 0.54228 0.63062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.10836727D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76298 0.18560 0.12905 -0.11265 0.03502 Iteration 1 RMS(Cart)= 0.00116953 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02342 0.00001 0.00003 -0.00004 -0.00001 2.02341 R2 2.02893 -0.00001 -0.00001 -0.00002 -0.00003 2.02891 R3 2.48652 0.00003 0.00017 -0.00018 -0.00002 2.48651 R4 2.03554 0.00000 -0.00001 -0.00001 -0.00001 2.03553 R5 2.85948 -0.00005 0.00008 -0.00021 -0.00013 2.85935 R6 2.05605 0.00000 0.00001 -0.00003 -0.00002 2.05604 R7 2.05512 -0.00001 -0.00001 -0.00001 -0.00002 2.05509 R8 2.91644 -0.00011 -0.00024 -0.00009 -0.00033 2.91611 R9 2.05551 0.00002 0.00002 0.00002 0.00003 2.05554 R10 2.04857 -0.00002 0.00000 -0.00005 -0.00005 2.04852 R11 2.85702 0.00004 0.00011 0.00004 0.00015 2.85717 R12 2.03496 -0.00002 0.00001 -0.00007 -0.00006 2.03490 R13 2.48748 -0.00001 0.00010 -0.00013 -0.00003 2.48746 R14 2.02810 0.00000 0.00001 -0.00001 0.00000 2.02810 R15 2.03158 -0.00001 0.00003 -0.00009 -0.00006 2.03152 A1 2.02968 0.00003 0.00013 0.00005 0.00018 2.02986 A2 2.14097 -0.00003 -0.00017 0.00000 -0.00017 2.14080 A3 2.11240 0.00000 0.00002 -0.00004 -0.00002 2.11238 A4 2.07444 0.00004 0.00017 -0.00005 0.00012 2.07456 A5 2.21934 -0.00006 -0.00016 -0.00010 -0.00026 2.21908 A6 1.98928 0.00002 0.00001 0.00016 0.00017 1.98946 A7 1.89624 0.00003 0.00014 -0.00016 -0.00001 1.89623 A8 1.88271 0.00003 0.00010 0.00004 0.00014 1.88284 A9 2.03084 -0.00007 -0.00010 -0.00020 -0.00030 2.03054 A10 1.85130 0.00000 -0.00023 0.00051 0.00028 1.85159 A11 1.90024 0.00000 0.00011 -0.00021 -0.00010 1.90014 A12 1.89438 0.00001 -0.00005 0.00010 0.00005 1.89443 A13 1.87393 -0.00001 0.00016 -0.00015 0.00001 1.87394 A14 1.92379 -0.00001 -0.00004 -0.00026 -0.00030 1.92349 A15 1.97807 -0.00005 0.00013 -0.00031 -0.00018 1.97788 A16 1.86952 0.00000 -0.00016 0.00028 0.00012 1.86964 A17 1.88712 0.00006 -0.00010 0.00064 0.00054 1.88766 A18 1.92708 0.00001 0.00000 -0.00015 -0.00015 1.92693 A19 2.01212 0.00002 0.00014 -0.00004 0.00010 2.01222 A20 2.18305 -0.00002 -0.00015 0.00007 -0.00008 2.18297 A21 2.08761 -0.00001 -0.00003 -0.00004 -0.00007 2.08754 A22 2.12593 -0.00002 -0.00017 0.00008 -0.00009 2.12584 A23 2.12768 0.00000 0.00010 -0.00014 -0.00004 2.12765 A24 2.02958 0.00002 0.00006 0.00006 0.00013 2.02970 D1 3.12297 -0.00006 -0.00087 -0.00094 -0.00182 3.12116 D2 -0.03604 -0.00002 0.00002 0.00007 0.00010 -0.03595 D3 -0.00070 0.00001 0.00037 -0.00105 -0.00067 -0.00138 D4 3.12347 0.00005 0.00127 -0.00003 0.00124 3.12471 D5 2.16868 -0.00004 -0.00082 0.00102 0.00019 2.16887 D6 -2.11489 0.00000 -0.00096 0.00155 0.00059 -2.11430 D7 0.01760 -0.00001 -0.00102 0.00158 0.00056 0.01816 D8 -0.98961 0.00000 0.00004 0.00199 0.00203 -0.98759 D9 1.01000 0.00004 -0.00010 0.00253 0.00242 1.01242 D10 -3.14070 0.00003 -0.00016 0.00255 0.00239 -3.13830 D11 -2.97358 0.00001 0.00036 -0.00065 -0.00029 -2.97387 D12 -0.94289 0.00000 0.00024 -0.00053 -0.00029 -0.94318 D13 1.22684 -0.00002 0.00030 -0.00116 -0.00086 1.22598 D14 1.16060 0.00002 0.00015 -0.00012 0.00003 1.16064 D15 -3.09189 0.00001 0.00003 0.00000 0.00003 -3.09187 D16 -0.92217 -0.00002 0.00009 -0.00063 -0.00054 -0.92271 D17 -0.84723 0.00001 0.00038 -0.00066 -0.00028 -0.84751 D18 1.18346 0.00000 0.00026 -0.00054 -0.00028 1.18317 D19 -2.93000 -0.00003 0.00032 -0.00118 -0.00085 -2.93085 D20 0.74860 0.00003 0.00015 -0.00093 -0.00079 0.74782 D21 -2.42394 -0.00001 -0.00147 -0.00095 -0.00242 -2.42636 D22 -1.32659 0.00003 -0.00006 -0.00100 -0.00106 -1.32765 D23 1.78406 -0.00001 -0.00168 -0.00102 -0.00269 1.78136 D24 2.91654 -0.00001 0.00019 -0.00162 -0.00143 2.91510 D25 -0.25600 -0.00005 -0.00143 -0.00164 -0.00307 -0.25907 D26 -3.11132 0.00008 0.00152 0.00079 0.00231 -3.10901 D27 0.03095 0.00000 0.00025 0.00050 0.00075 0.03170 D28 -0.00191 0.00004 -0.00016 0.00077 0.00061 -0.00130 D29 3.14036 -0.00004 -0.00143 0.00048 -0.00095 3.13941 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004048 0.001800 NO RMS Displacement 0.001170 0.001200 YES Predicted change in Energy=-4.906145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.259858 -0.391129 0.529724 2 1 0 -2.384954 -0.757195 -0.468695 3 1 0 -3.033428 -0.644576 1.229781 4 6 0 -1.232729 0.347285 0.891785 5 1 0 -1.177685 0.698754 1.908496 6 6 0 -0.061604 0.768290 0.031143 7 1 0 0.012757 1.853560 0.051654 8 1 0 0.846965 0.395087 0.497938 9 6 0 -0.087482 0.297490 -1.438197 10 1 0 0.884399 0.526475 -1.869715 11 1 0 -0.211771 -0.778394 -1.484535 12 6 0 -1.146061 0.986703 -2.269092 13 1 0 -1.236778 2.047897 -2.110408 14 6 0 -1.907911 0.395662 -3.165149 15 1 0 -2.624436 0.942656 -3.747554 16 1 0 -1.846787 -0.660713 -3.354972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070745 0.000000 3 H 1.073651 1.821544 0.000000 4 C 1.315802 2.097237 2.083398 0.000000 5 H 2.063966 3.037815 2.389345 1.077154 0.000000 6 C 2.534789 2.823987 3.502094 1.513104 2.185161 7 H 3.229854 3.582712 4.111923 2.127421 2.489697 8 H 3.204917 3.564749 4.083374 2.117198 2.486181 9 C 3.011001 2.707522 4.084629 2.596707 3.542585 10 H 4.060253 3.781446 5.131043 3.484282 4.307755 11 H 2.898598 2.398979 3.917546 2.820710 3.824607 12 C 3.312452 2.795973 4.297132 3.226067 4.187620 13 H 3.737089 3.447039 4.651261 3.450400 4.239725 14 C 3.794073 2.971113 4.654492 4.113019 5.134877 15 H 4.495220 3.701049 5.240272 4.880039 5.843242 16 H 3.915886 2.937606 4.735857 4.407729 5.477221 6 7 8 9 10 6 C 0.000000 7 H 1.088008 0.000000 8 H 1.087509 1.738452 0.000000 9 C 1.543140 2.156631 2.152053 0.000000 10 H 2.136974 2.492504 2.371591 1.087747 0.000000 11 H 2.170729 3.055728 2.535386 1.084030 1.747180 12 C 2.552417 2.734989 3.461014 1.511950 2.119925 13 H 2.757656 2.504719 3.725216 2.199244 2.621460 14 C 3.709984 4.020231 4.583399 2.511168 3.080951 15 H 4.569142 4.713652 5.511321 3.490775 4.001426 16 H 4.085916 4.624347 4.818292 2.772605 3.327880 11 12 13 14 15 11 H 0.000000 12 C 2.145692 0.000000 13 H 3.070876 1.076821 0.000000 14 C 2.660781 1.316306 2.071903 0.000000 15 H 3.728836 2.091263 2.414001 1.073223 0.000000 16 H 2.487099 2.093833 3.042634 1.075034 1.824733 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442978 1.380966 0.160480 2 1 0 0.481365 1.608943 0.572574 3 1 0 2.119261 2.206892 0.045526 4 6 0 1.786918 0.166081 -0.209785 5 1 0 2.764130 0.009121 -0.634851 6 6 0 0.957113 -1.093829 -0.093446 7 1 0 0.871517 -1.546238 -1.079226 8 1 0 1.511158 -1.803364 0.516695 9 6 0 -0.455813 -0.930310 0.505036 10 1 0 -0.851446 -1.928176 0.680915 11 1 0 -0.399707 -0.434986 1.467652 12 6 0 -1.412242 -0.198719 -0.409300 13 1 0 -1.367711 -0.485678 -1.446225 14 6 0 -2.286152 0.706197 -0.021907 15 1 0 -2.961568 1.172606 -0.713343 16 1 0 -2.363809 1.018566 1.003808 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6999441 2.3984439 1.8686153 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.9231513434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.689160172 A.U. after 8 cycles Convg = 0.7867D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035363 -0.000035100 -0.000001028 2 1 0.000000775 -0.000009955 -0.000002635 3 1 -0.000005388 0.000001041 -0.000002501 4 6 -0.000002150 0.000062040 0.000002938 5 1 0.000015588 -0.000018475 0.000009419 6 6 -0.000004844 -0.000007213 0.000005266 7 1 0.000017451 -0.000000872 0.000004617 8 1 0.000008464 0.000010754 -0.000004491 9 6 -0.000015590 -0.000005107 0.000028281 10 1 -0.000015330 -0.000002037 -0.000018005 11 1 0.000013652 -0.000008634 -0.000005603 12 6 0.000030583 0.000030845 -0.000010010 13 1 -0.000002200 0.000007455 0.000001998 14 6 0.000004649 -0.000014441 -0.000012569 15 1 -0.000008523 0.000001363 0.000011441 16 1 -0.000001775 -0.000011665 -0.000007120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062040 RMS 0.000016175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057603 RMS 0.000011086 Search for a local minimum. Step number 14 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 7 8 9 10 11 12 13 14 DE= -3.66D-07 DEPred=-4.91D-07 R= 7.46D-01 Trust test= 7.46D-01 RLast= 7.64D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00182 0.00202 0.00583 0.01687 0.01691 Eigenvalues --- 0.02721 0.03085 0.03556 0.04055 0.04400 Eigenvalues --- 0.04774 0.05077 0.05399 0.09624 0.09898 Eigenvalues --- 0.12955 0.13430 0.14780 0.15296 0.15985 Eigenvalues --- 0.16008 0.16031 0.16350 0.20383 0.20882 Eigenvalues --- 0.22052 0.26347 0.27880 0.28742 0.35156 Eigenvalues --- 0.36922 0.37171 0.37202 0.37228 0.37232 Eigenvalues --- 0.37256 0.37298 0.37355 0.37681 0.39480 Eigenvalues --- 0.54289 0.64383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.86104933D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75353 0.20316 0.02797 0.02299 -0.00765 Iteration 1 RMS(Cart)= 0.00027272 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02341 0.00001 0.00001 0.00001 0.00002 2.02343 R2 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R3 2.48651 0.00006 0.00005 0.00003 0.00009 2.48659 R4 2.03553 0.00000 0.00000 0.00001 0.00001 2.03554 R5 2.85935 0.00002 0.00004 0.00001 0.00005 2.85941 R6 2.05604 0.00000 0.00001 0.00000 0.00000 2.05604 R7 2.05509 0.00000 0.00000 0.00000 0.00001 2.05510 R8 2.91611 0.00001 -0.00002 0.00001 -0.00001 2.91610 R9 2.05554 -0.00001 -0.00001 0.00000 0.00000 2.05554 R10 2.04852 0.00001 0.00001 0.00000 0.00002 2.04854 R11 2.85717 0.00000 0.00001 -0.00001 0.00000 2.85717 R12 2.03490 0.00001 0.00001 0.00000 0.00002 2.03491 R13 2.48746 0.00002 0.00004 -0.00002 0.00003 2.48748 R14 2.02810 0.00000 0.00001 0.00000 0.00000 2.02810 R15 2.03152 0.00001 0.00002 0.00001 0.00003 2.03155 A1 2.02986 0.00000 0.00002 -0.00003 -0.00002 2.02984 A2 2.14080 0.00000 -0.00002 0.00002 0.00000 2.14080 A3 2.11238 0.00000 0.00001 0.00001 0.00002 2.11240 A4 2.07456 0.00000 0.00003 -0.00002 0.00001 2.07457 A5 2.21908 0.00001 -0.00002 0.00004 0.00002 2.21910 A6 1.98946 -0.00001 -0.00002 -0.00002 -0.00004 1.98941 A7 1.89623 0.00000 0.00002 0.00005 0.00007 1.89629 A8 1.88284 0.00001 0.00002 0.00005 0.00007 1.88291 A9 2.03054 0.00000 0.00001 0.00001 0.00002 2.03057 A10 1.85159 -0.00001 -0.00012 -0.00004 -0.00016 1.85143 A11 1.90014 0.00000 0.00006 -0.00005 0.00002 1.90016 A12 1.89443 -0.00001 -0.00002 -0.00002 -0.00004 1.89439 A13 1.87394 0.00001 0.00005 0.00003 0.00008 1.87402 A14 1.92349 0.00000 0.00004 0.00000 0.00004 1.92353 A15 1.97788 0.00001 0.00009 -0.00003 0.00006 1.97795 A16 1.86964 0.00000 -0.00007 -0.00004 -0.00011 1.86953 A17 1.88766 -0.00002 -0.00016 0.00002 -0.00015 1.88751 A18 1.92693 0.00000 0.00003 0.00003 0.00006 1.92699 A19 2.01222 0.00001 0.00003 0.00001 0.00004 2.01226 A20 2.18297 -0.00002 -0.00003 -0.00003 -0.00006 2.18291 A21 2.08754 0.00001 0.00001 0.00002 0.00003 2.08757 A22 2.12584 -0.00001 -0.00004 -0.00002 -0.00005 2.12578 A23 2.12765 0.00001 0.00004 0.00002 0.00006 2.12771 A24 2.02970 0.00000 0.00000 0.00000 -0.00001 2.02969 D1 3.12116 0.00001 0.00037 0.00003 0.00040 3.12156 D2 -0.03595 0.00000 0.00001 -0.00025 -0.00024 -0.03618 D3 -0.00138 0.00001 0.00020 0.00032 0.00052 -0.00086 D4 3.12471 0.00000 -0.00016 0.00004 -0.00012 3.12459 D5 2.16887 0.00001 -0.00027 0.00061 0.00034 2.16921 D6 -2.11430 0.00000 -0.00039 0.00062 0.00023 -2.11407 D7 0.01816 0.00000 -0.00039 0.00063 0.00024 0.01840 D8 -0.98759 0.00000 -0.00062 0.00035 -0.00027 -0.98786 D9 1.01242 -0.00001 -0.00073 0.00035 -0.00038 1.01204 D10 -3.13830 -0.00001 -0.00073 0.00036 -0.00037 -3.13867 D11 -2.97387 0.00000 0.00019 -0.00057 -0.00038 -2.97424 D12 -0.94318 0.00000 0.00016 -0.00060 -0.00044 -0.94363 D13 1.22598 0.00001 0.00030 -0.00058 -0.00028 1.22569 D14 1.16064 -0.00001 0.00010 -0.00060 -0.00050 1.16013 D15 -3.09187 -0.00001 0.00006 -0.00063 -0.00057 -3.09243 D16 -0.92271 0.00000 0.00021 -0.00061 -0.00041 -0.92311 D17 -0.84751 0.00000 0.00021 -0.00052 -0.00031 -0.84782 D18 1.18317 0.00000 0.00018 -0.00055 -0.00037 1.18280 D19 -2.93085 0.00001 0.00032 -0.00053 -0.00021 -2.93106 D20 0.74782 0.00000 0.00000 -0.00038 -0.00038 0.74744 D21 -2.42636 0.00000 0.00021 -0.00039 -0.00018 -2.42654 D22 -1.32765 -0.00001 -0.00001 -0.00041 -0.00041 -1.32806 D23 1.78136 -0.00001 0.00020 -0.00041 -0.00022 1.78115 D24 2.91510 0.00000 0.00015 -0.00038 -0.00023 2.91487 D25 -0.25907 0.00001 0.00036 -0.00039 -0.00004 -0.25911 D26 -3.10901 -0.00001 -0.00033 0.00001 -0.00032 -3.10932 D27 0.03170 0.00000 -0.00012 -0.00005 -0.00017 0.03153 D28 -0.00130 -0.00001 -0.00012 0.00000 -0.00011 -0.00141 D29 3.13941 0.00000 0.00009 -0.00006 0.00003 3.13944 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000853 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-3.346687D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0707 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0737 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0772 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5131 -DE/DX = 0.0 ! ! R6 R(6,7) 1.088 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0875 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5431 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.084 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5119 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0732 -DE/DX = 0.0 ! ! R15 R(14,16) 1.075 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3025 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.6589 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.0303 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8636 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1438 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9874 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.6457 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.8789 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.3416 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0882 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.87 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.543 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.3691 -DE/DX = 0.0 ! ! A14 A(6,9,11) 110.2077 -DE/DX = 0.0 ! ! A15 A(6,9,12) 113.3244 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.1225 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.1551 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.4049 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2918 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0748 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6075 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8015 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9052 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2933 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.8291 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -2.0596 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0788 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.0325 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 124.2673 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -121.1406 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 1.0403 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -56.5846 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 58.0075 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -179.8116 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -170.39 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -54.0404 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 70.2432 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.4995 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.1509 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -52.8672 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -48.5587 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.7909 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -167.9255 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 42.8467 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -139.0202 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -76.0685 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 102.0647 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 167.0231 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -14.8437 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -178.133 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.8164 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.0744 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.875 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.259858 -0.391129 0.529724 2 1 0 -2.384954 -0.757195 -0.468695 3 1 0 -3.033428 -0.644576 1.229781 4 6 0 -1.232729 0.347285 0.891785 5 1 0 -1.177685 0.698754 1.908496 6 6 0 -0.061604 0.768290 0.031143 7 1 0 0.012757 1.853560 0.051654 8 1 0 0.846965 0.395087 0.497938 9 6 0 -0.087482 0.297490 -1.438197 10 1 0 0.884399 0.526475 -1.869715 11 1 0 -0.211771 -0.778394 -1.484535 12 6 0 -1.146061 0.986703 -2.269092 13 1 0 -1.236778 2.047897 -2.110408 14 6 0 -1.907911 0.395662 -3.165149 15 1 0 -2.624436 0.942656 -3.747554 16 1 0 -1.846787 -0.660713 -3.354972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070745 0.000000 3 H 1.073651 1.821544 0.000000 4 C 1.315802 2.097237 2.083398 0.000000 5 H 2.063966 3.037815 2.389345 1.077154 0.000000 6 C 2.534789 2.823987 3.502094 1.513104 2.185161 7 H 3.229854 3.582712 4.111923 2.127421 2.489697 8 H 3.204917 3.564749 4.083374 2.117198 2.486181 9 C 3.011001 2.707522 4.084629 2.596707 3.542585 10 H 4.060253 3.781446 5.131043 3.484282 4.307755 11 H 2.898598 2.398979 3.917546 2.820710 3.824607 12 C 3.312452 2.795973 4.297132 3.226067 4.187620 13 H 3.737089 3.447039 4.651261 3.450400 4.239725 14 C 3.794073 2.971113 4.654492 4.113019 5.134877 15 H 4.495220 3.701049 5.240272 4.880039 5.843242 16 H 3.915886 2.937606 4.735857 4.407729 5.477221 6 7 8 9 10 6 C 0.000000 7 H 1.088008 0.000000 8 H 1.087509 1.738452 0.000000 9 C 1.543140 2.156631 2.152053 0.000000 10 H 2.136974 2.492504 2.371591 1.087747 0.000000 11 H 2.170729 3.055728 2.535386 1.084030 1.747180 12 C 2.552417 2.734989 3.461014 1.511950 2.119925 13 H 2.757656 2.504719 3.725216 2.199244 2.621460 14 C 3.709984 4.020231 4.583399 2.511168 3.080951 15 H 4.569142 4.713652 5.511321 3.490775 4.001426 16 H 4.085916 4.624347 4.818292 2.772605 3.327880 11 12 13 14 15 11 H 0.000000 12 C 2.145692 0.000000 13 H 3.070876 1.076821 0.000000 14 C 2.660781 1.316306 2.071903 0.000000 15 H 3.728836 2.091263 2.414001 1.073223 0.000000 16 H 2.487099 2.093833 3.042634 1.075034 1.824733 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442978 1.380966 0.160480 2 1 0 0.481365 1.608943 0.572574 3 1 0 2.119261 2.206892 0.045526 4 6 0 1.786918 0.166081 -0.209785 5 1 0 2.764130 0.009121 -0.634851 6 6 0 0.957113 -1.093829 -0.093446 7 1 0 0.871517 -1.546238 -1.079226 8 1 0 1.511158 -1.803364 0.516695 9 6 0 -0.455813 -0.930310 0.505036 10 1 0 -0.851446 -1.928176 0.680915 11 1 0 -0.399707 -0.434986 1.467652 12 6 0 -1.412242 -0.198719 -0.409300 13 1 0 -1.367711 -0.485678 -1.446225 14 6 0 -2.286152 0.706197 -0.021907 15 1 0 -2.961568 1.172606 -0.713343 16 1 0 -2.363809 1.018566 1.003808 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6999441 2.3984439 1.8686153 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17270 -11.17041 -11.16952 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15112 -1.09935 -1.04626 -0.97694 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65625 -0.63295 -0.61761 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54387 -0.48577 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19987 0.27426 0.29062 0.30542 Alpha virt. eigenvalues -- 0.32662 0.34770 0.35550 0.36306 0.37388 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42511 0.50955 0.52383 Alpha virt. eigenvalues -- 0.59569 0.61772 0.87421 0.88870 0.92700 Alpha virt. eigenvalues -- 0.96032 0.97484 1.02559 1.02893 1.05967 Alpha virt. eigenvalues -- 1.08889 1.09459 1.11625 1.12304 1.14124 Alpha virt. eigenvalues -- 1.20392 1.23740 1.29961 1.34395 1.34917 Alpha virt. eigenvalues -- 1.37245 1.37799 1.39580 1.41213 1.43920 Alpha virt. eigenvalues -- 1.45571 1.48268 1.57868 1.63413 1.67199 Alpha virt. eigenvalues -- 1.73037 1.77555 2.02167 2.05143 2.26917 Alpha virt. eigenvalues -- 2.57196 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207966 0.394876 0.396981 0.547553 -0.045009 -0.069271 2 H 0.394876 0.450786 -0.021075 -0.048630 0.002184 -0.003631 3 H 0.396981 -0.021075 0.469747 -0.052789 -0.002800 0.002569 4 C 0.547553 -0.048630 -0.052789 5.254034 0.404308 0.263870 5 H -0.045009 0.002184 -0.002800 0.404308 0.466371 -0.042547 6 C -0.069271 -0.003631 0.002569 0.263870 -0.042547 5.439425 7 H 0.001095 0.000062 -0.000053 -0.049263 -0.000600 0.382867 8 H 0.000788 0.000054 -0.000055 -0.050235 -0.000555 0.388659 9 C -0.002015 -0.001658 -0.000002 -0.071130 0.002198 0.254127 10 H -0.000061 0.000124 0.000000 0.003430 -0.000030 -0.046799 11 H 0.001617 0.000412 -0.000025 -0.001170 0.000004 -0.039269 12 C -0.003295 0.001548 0.000031 0.004364 -0.000058 -0.084715 13 H -0.000007 0.000087 0.000000 0.000289 -0.000009 -0.000977 14 C -0.001602 0.002509 0.000015 0.000093 0.000000 0.001827 15 H 0.000009 0.000011 0.000000 0.000000 0.000000 -0.000067 16 H -0.000025 0.000276 0.000000 -0.000004 0.000000 0.000025 7 8 9 10 11 12 1 C 0.001095 0.000788 -0.002015 -0.000061 0.001617 -0.003295 2 H 0.000062 0.000054 -0.001658 0.000124 0.000412 0.001548 3 H -0.000053 -0.000055 -0.000002 0.000000 -0.000025 0.000031 4 C -0.049263 -0.050235 -0.071130 0.003430 -0.001170 0.004364 5 H -0.000600 -0.000555 0.002198 -0.000030 0.000004 -0.000058 6 C 0.382867 0.388659 0.254127 -0.046799 -0.039269 -0.084715 7 H 0.519201 -0.029113 -0.043157 -0.000897 0.003139 -0.002437 8 H -0.029113 0.507668 -0.040385 -0.002450 -0.001612 0.003671 9 C -0.043157 -0.040385 5.445822 0.388930 0.390940 0.264613 10 H -0.000897 -0.002450 0.388930 0.501086 -0.023209 -0.050395 11 H 0.003139 -0.001612 0.390940 -0.023209 0.491475 -0.049053 12 C -0.002437 0.003671 0.264613 -0.050395 -0.049053 5.271375 13 H 0.002459 -0.000016 -0.040470 0.000518 0.002113 0.398269 14 C 0.000102 -0.000045 -0.079082 -0.000595 0.001950 0.546567 15 H 0.000000 0.000000 0.002574 -0.000070 0.000043 -0.050902 16 H 0.000003 0.000000 -0.001588 0.000127 0.002022 -0.055831 13 14 15 16 1 C -0.000007 -0.001602 0.000009 -0.000025 2 H 0.000087 0.002509 0.000011 0.000276 3 H 0.000000 0.000015 0.000000 0.000000 4 C 0.000289 0.000093 0.000000 -0.000004 5 H -0.000009 0.000000 0.000000 0.000000 6 C -0.000977 0.001827 -0.000067 0.000025 7 H 0.002459 0.000102 0.000000 0.000003 8 H -0.000016 -0.000045 0.000000 0.000000 9 C -0.040470 -0.079082 0.002574 -0.001588 10 H 0.000518 -0.000595 -0.000070 0.000127 11 H 0.002113 0.001950 0.000043 0.002022 12 C 0.398269 0.546567 -0.050902 -0.055831 13 H 0.456264 -0.039819 -0.002193 0.002297 14 C -0.039819 5.197713 0.396765 0.400341 15 H -0.002193 0.396765 0.465337 -0.021718 16 H 0.002297 0.400341 -0.021718 0.472058 Mulliken atomic charges: 1 1 C -0.429600 2 H 0.222064 3 H 0.207457 4 C -0.204720 5 H 0.216545 6 C -0.446094 7 H 0.216592 8 H 0.223627 9 C -0.469717 10 H 0.230290 11 H 0.220624 12 C -0.193751 13 H 0.221196 14 C -0.426738 15 H 0.210209 16 H 0.202017 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000079 4 C 0.011825 6 C -0.005875 9 C -0.018804 12 C 0.027445 14 C -0.014512 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.2613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1278 Y= -0.5197 Z= -0.0294 Tot= 0.5360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0983 YY= -37.8971 ZZ= -38.9862 XY= -1.4894 XZ= -0.7026 YZ= 0.9624 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4377 YY= 0.7634 ZZ= -0.3257 XY= -1.4894 XZ= -0.7026 YZ= 0.9624 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2867 YYY= 0.1506 ZZZ= -0.6339 XYY= 1.6962 XXY= 5.1656 XXZ= -4.5830 XZZ= -4.2981 YZZ= -1.6720 YYZ= 1.5581 XYZ= -0.5778 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4260 YYYY= -260.9116 ZZZZ= -88.6488 XXXY= -16.2459 XXXZ= -5.1030 YYYX= 5.9777 YYYZ= 0.4054 ZZZX= -0.1254 ZZZY= 3.3105 XXYY= -137.9757 XXZZ= -116.5452 YYZZ= -60.3650 XXYZ= -2.5635 YYXZ= 0.1655 ZZXY= -5.1066 N-N= 2.209231513434D+02 E-N=-9.800756678938D+02 KE= 2.312722344421D+02 1\1\GINC-CX1-15-36-2\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\28-Jan-2013\0\\# opt hf/3-21g geom=connectivity\\gauche optimisation\\0,1\C,-2.2598576 304,-0.3911286822,0.5297236355\H,-2.3849538602,-0.7571952732,-0.468695 2669\H,-3.0334277073,-0.6445760229,1.2297813138\C,-1.2327293195,0.3472 852323,0.8917846663\H,-1.1776853895,0.6987540594,1.9084957586\C,-0.061 6038225,0.7682904032,0.0311425507\H,0.0127572543,1.8535604548,0.051653 9572\H,0.8469649257,0.3950872227,0.4979378798\C,-0.0874817001,0.297490 0892,-1.4381969396\H,0.8843994045,0.5264746891,-1.8697148502\H,-0.2117 714478,-0.7783940912,-1.48453537\C,-1.1460610757,0.9867033811,-2.26909 2368\H,-1.2367779662,2.0478974737,-2.1104083124\C,-1.9079105344,0.3956 616982,-3.1651490737\H,-2.6244359969,0.9426562183,-3.7475542754\H,-1.8 467874138,-0.6607133726,-3.3549724755\\Version=EM64L-G09RevC.01\State= 1-A\HF=-231.6891602\RMSD=7.867e-09\RMSF=1.618e-05\Dipole=0.1901472,0.0 778517,0.0475034\Quadrupole=0.0978003,0.1497766,-0.2475769,0.7662594,0 .9132261,0.8869386\PG=C01 [X(C6H10)]\\@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 2 minutes 38.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 28 16:48:06 2013.