Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 660. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Oct-2013 ****************************************** %chk=H:\3rdyearlab\physical\chair and boat\chair HF Optredundant_alix.chk Default route: MaxDisk=10GB --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.86166 -0.19928 -2.38989 H 2.79531 -0.72653 -2.39468 H 1.89791 0.87373 -2.41369 C -0.59277 -0.25431 -2.34618 H -1.50144 -0.82286 -2.31816 H -0.67789 0.81597 -2.36782 C 0.64923 -0.87542 -2.35428 H 0.67374 -1.95042 -2.33149 C 1.68452 -0.2621 -0.15774 H 2.60606 0.28607 -0.15774 H 1.74523 -1.33426 -0.15774 C -0.77092 -0.2621 -0.15774 H -1.69246 0.28607 -0.15774 H -0.83162 -1.33426 -0.15774 C 0.4568 0.38684 -0.15774 H 0.4568 1.46236 -0.15774 Add virtual bond connecting atoms C9 and C1 Dist= 4.23D+00. Add virtual bond connecting atoms C12 and C4 Dist= 4.15D+00. Add virtual bond connecting atoms C12 and H5 Dist= 4.44D+00. Add virtual bond connecting atoms H14 and H5 Dist= 4.38D+00. The following ModRedundant input section has been read: B 4 12 F B 1 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 estimate D2E/DX2 ! ! R2 R(1,3) 1.0739 estimate D2E/DX2 ! ! R3 R(1,7) 1.3887 estimate D2E/DX2 ! ! R4 R(1,9) 2.24 Frozen ! ! R5 R(4,5) 1.0723 estimate D2E/DX2 ! ! R6 R(4,6) 1.0739 estimate D2E/DX2 ! ! R7 R(4,7) 1.3887 estimate D2E/DX2 ! ! R8 R(4,12) 2.1957 Frozen ! ! R9 R(5,12) 2.3485 estimate D2E/DX2 ! ! R10 R(5,14) 2.319 estimate D2E/DX2 ! ! R11 R(7,8) 1.0755 estimate D2E/DX2 ! ! R12 R(9,10) 1.0723 estimate D2E/DX2 ! ! R13 R(9,11) 1.0739 estimate D2E/DX2 ! ! R14 R(9,15) 1.3887 estimate D2E/DX2 ! ! R15 R(12,13) 1.0723 estimate D2E/DX2 ! ! R16 R(12,14) 1.0739 estimate D2E/DX2 ! ! R17 R(12,15) 1.3887 estimate D2E/DX2 ! ! R18 R(15,16) 1.0755 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.505 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.3943 estimate D2E/DX2 ! ! A3 A(2,1,9) 93.412 estimate D2E/DX2 ! ! A4 A(3,1,7) 121.1007 estimate D2E/DX2 ! ! A5 A(3,1,9) 93.0254 estimate D2E/DX2 ! ! A6 A(7,1,9) 83.7857 estimate D2E/DX2 ! ! A7 A(5,4,6) 117.505 estimate D2E/DX2 ! ! A8 A(5,4,7) 121.3943 estimate D2E/DX2 ! ! A9 A(6,4,7) 121.1007 estimate D2E/DX2 ! ! A10 A(6,4,12) 90.985 estimate D2E/DX2 ! ! A11 A(7,4,12) 94.4042 estimate D2E/DX2 ! ! A12 A(4,5,14) 84.0594 estimate D2E/DX2 ! ! A13 A(1,7,4) 124.2802 estimate D2E/DX2 ! ! A14 A(1,7,8) 117.8599 estimate D2E/DX2 ! ! A15 A(4,7,8) 117.8599 estimate D2E/DX2 ! ! A16 A(1,9,10) 85.2792 estimate D2E/DX2 ! ! A17 A(1,9,11) 91.3482 estimate D2E/DX2 ! ! A18 A(1,9,15) 93.2566 estimate D2E/DX2 ! ! A19 A(10,9,11) 117.505 estimate D2E/DX2 ! ! A20 A(10,9,15) 121.3943 estimate D2E/DX2 ! ! A21 A(11,9,15) 121.1007 estimate D2E/DX2 ! ! A22 A(4,12,13) 93.8943 estimate D2E/DX2 ! ! A23 A(4,12,14) 90.4658 estimate D2E/DX2 ! ! A24 A(4,12,15) 85.7914 estimate D2E/DX2 ! ! A25 A(5,12,13) 81.6472 estimate D2E/DX2 ! ! A26 A(5,12,15) 112.7422 estimate D2E/DX2 ! ! A27 A(13,12,14) 117.505 estimate D2E/DX2 ! ! A28 A(13,12,15) 121.3943 estimate D2E/DX2 ! ! A29 A(14,12,15) 121.1007 estimate D2E/DX2 ! ! A30 A(9,15,12) 124.2802 estimate D2E/DX2 ! ! A31 A(9,15,16) 117.8599 estimate D2E/DX2 ! ! A32 A(12,15,16) 117.8599 estimate D2E/DX2 ! ! D1 D(2,1,7,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,7,8) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,7,4) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,7,8) -180.0 estimate D2E/DX2 ! ! D5 D(9,1,7,4) 89.7889 estimate D2E/DX2 ! ! D6 D(9,1,7,8) -90.2111 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 60.355 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -57.1343 estimate D2E/DX2 ! ! D9 D(2,1,9,15) -178.3902 estimate D2E/DX2 ! ! D10 D(3,1,9,10) -57.4487 estimate D2E/DX2 ! ! D11 D(3,1,9,11) -174.9379 estimate D2E/DX2 ! ! D12 D(3,1,9,15) 63.8062 estimate D2E/DX2 ! ! D13 D(7,1,9,10) -178.4172 estimate D2E/DX2 ! ! D14 D(7,1,9,11) 64.0936 estimate D2E/DX2 ! ! D15 D(7,1,9,15) -57.1623 estimate D2E/DX2 ! ! D16 D(6,4,5,14) -110.5209 estimate D2E/DX2 ! ! D17 D(7,4,5,14) 69.4791 estimate D2E/DX2 ! ! D18 D(5,4,7,1) 180.0 estimate D2E/DX2 ! ! D19 D(5,4,7,8) 0.0 estimate D2E/DX2 ! ! D20 D(6,4,7,1) 0.0 estimate D2E/DX2 ! ! D21 D(6,4,7,8) 180.0 estimate D2E/DX2 ! ! D22 D(12,4,7,1) -93.8187 estimate D2E/DX2 ! ! D23 D(12,4,7,8) 86.1813 estimate D2E/DX2 ! ! D24 D(6,4,12,13) 54.5333 estimate D2E/DX2 ! ! D25 D(6,4,12,14) 172.1441 estimate D2E/DX2 ! ! D26 D(6,4,12,15) -66.7006 estimate D2E/DX2 ! ! D27 D(7,4,12,13) 175.8303 estimate D2E/DX2 ! ! D28 D(7,4,12,14) -66.5589 estimate D2E/DX2 ! ! D29 D(7,4,12,15) 54.5964 estimate D2E/DX2 ! ! D30 D(4,5,12,14) -122.5187 estimate D2E/DX2 ! ! D31 D(1,9,15,12) 93.5459 estimate D2E/DX2 ! ! D32 D(1,9,15,16) -86.4541 estimate D2E/DX2 ! ! D33 D(10,9,15,12) 180.0 estimate D2E/DX2 ! ! D34 D(10,9,15,16) 0.0 estimate D2E/DX2 ! ! D35 D(11,9,15,12) 0.0 estimate D2E/DX2 ! ! D36 D(11,9,15,16) 180.0 estimate D2E/DX2 ! ! D37 D(4,12,15,9) -88.0016 estimate D2E/DX2 ! ! D38 D(4,12,15,16) 91.9984 estimate D2E/DX2 ! ! D39 D(5,12,15,9) -85.9125 estimate D2E/DX2 ! ! D40 D(5,12,15,16) 94.0875 estimate D2E/DX2 ! ! D41 D(13,12,15,9) 180.0 estimate D2E/DX2 ! ! D42 D(13,12,15,16) 0.0 estimate D2E/DX2 ! ! D43 D(14,12,15,9) 0.0 estimate D2E/DX2 ! ! D44 D(14,12,15,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.861661 -0.199279 -2.389891 2 1 0 2.795314 -0.726528 -2.394678 3 1 0 1.897913 0.873726 -2.413693 4 6 0 -0.592770 -0.254309 -2.346181 5 1 0 -1.501441 -0.822864 -2.318159 6 1 0 -0.677885 0.815975 -2.367822 7 6 0 0.649233 -0.875423 -2.354283 8 1 0 0.673741 -1.950422 -2.331490 9 6 0 1.684521 -0.262100 -0.157740 10 1 0 2.606061 0.286067 -0.157740 11 1 0 1.745230 -1.334264 -0.157740 12 6 0 -0.770915 -0.262100 -0.157740 13 1 0 -1.692455 0.286067 -0.157740 14 1 0 -0.831624 -1.334264 -0.157740 15 6 0 0.456803 0.386843 -0.157740 16 1 0 0.456803 1.462363 -0.157740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072251 0.000000 3 H 1.073881 1.834803 0.000000 4 C 2.455436 3.421177 2.735054 0.000000 5 H 3.421177 4.298516 3.800415 1.072251 0.000000 6 H 2.735054 3.800415 2.576854 1.073881 1.834803 7 C 1.388675 2.151619 2.149943 1.388675 2.151619 8 H 2.116852 2.450098 3.079150 2.116852 2.450098 9 C 2.240050 2.540364 2.534751 3.158384 3.890015 10 H 2.402538 2.462734 2.436420 3.913285 4.771657 11 H 2.506839 2.544782 3.160357 3.379618 3.933168 12 C 3.452086 4.235278 3.674516 2.195694 2.348518 13 H 4.224902 5.115595 4.280819 2.508105 2.435904 14 H 3.677563 4.304407 4.173119 2.452066 2.318964 15 C 2.701789 3.422298 2.720879 2.510369 3.156822 16 H 3.117239 3.906888 2.740916 2.972851 3.704645 6 7 8 9 10 6 H 0.000000 7 C 2.149943 0.000000 8 H 3.079150 1.075520 0.000000 9 C 3.409937 2.504554 2.932115 0.000000 10 H 3.993691 3.162758 3.668915 1.072251 0.000000 11 H 3.921668 2.497308 2.500586 1.073881 1.834803 12 C 2.460765 2.686594 3.108481 2.455436 3.421177 13 H 2.488899 3.414289 3.914839 3.421177 4.298516 14 H 3.087333 2.688545 2.714952 2.735054 3.800415 15 C 2.521138 2.540698 3.199228 1.388675 2.151619 16 H 2.567061 3.213577 4.052081 2.116852 2.450098 11 12 13 14 15 11 H 0.000000 12 C 2.735054 0.000000 13 H 3.800415 1.072251 0.000000 14 H 2.576854 1.073881 1.834803 0.000000 15 C 2.149943 1.388675 2.151619 2.149943 0.000000 16 H 3.079150 2.116852 2.450098 3.079150 1.075520 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 -1.707205 -0.140294 0.262083 2 1 0 -2.532026 0.292511 -0.269022 3 1 0 -1.634236 0.061335 1.314339 4 6 0 0.322747 -1.521651 0.244340 5 1 0 1.021633 -2.125708 -0.300083 6 1 0 0.496095 -1.388328 1.295719 7 6 0 -0.766773 -0.932340 -0.383416 8 1 0 -0.890317 -1.100340 -1.438526 9 6 0 -0.312505 1.528286 -0.275015 10 1 0 -1.008370 2.158285 0.243247 11 1 0 -0.478236 1.363357 -1.323134 12 6 0 1.699623 0.121713 -0.229621 13 1 0 2.514086 -0.304078 0.322715 14 1 0 1.633389 -0.112769 -1.275495 15 6 0 0.763759 0.945874 0.381392 16 1 0 0.880105 1.146205 1.431665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6214277 3.9449095 2.5059300 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6739656809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724601. 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. SCF Done: E(RHF) = -231.564887851 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0016 ********************************************************************** 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 -- -11.17800 -11.17758 -11.16374 -11.16351 -11.15446 Alpha occ. eigenvalues -- -11.15318 -1.10012 -1.02626 -0.95126 -0.87259 Alpha occ. eigenvalues -- -0.76024 -0.75820 -0.65263 -0.63887 -0.61459 Alpha occ. eigenvalues -- -0.58186 -0.54148 -0.51788 -0.50190 -0.49847 Alpha occ. eigenvalues -- -0.48892 -0.29183 -0.27179 Alpha virt. eigenvalues -- 0.12899 0.20058 0.26693 0.27319 0.27778 Alpha virt. eigenvalues -- 0.29674 0.33218 0.33583 0.36778 0.37591 Alpha virt. eigenvalues -- 0.38378 0.38733 0.42874 0.52735 0.55498 Alpha virt. eigenvalues -- 0.57626 0.61256 0.88413 0.88758 0.91615 Alpha virt. eigenvalues -- 0.95142 0.96014 1.00662 1.04787 1.05167 Alpha virt. eigenvalues -- 1.06029 1.09075 1.12626 1.13586 1.18682 Alpha virt. eigenvalues -- 1.21837 1.29521 1.30468 1.32505 1.35002 Alpha virt. eigenvalues -- 1.35663 1.37439 1.41780 1.42175 1.42845 Alpha virt. eigenvalues -- 1.48472 1.56383 1.59907 1.64473 1.72965 Alpha virt. eigenvalues -- 1.80154 1.83321 2.12759 2.20987 2.25136 Alpha virt. eigenvalues -- 2.74314 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.318626 0.390441 0.396152 -0.093909 0.002387 0.001681 2 H 0.390441 0.452555 -0.020693 0.002370 -0.000045 0.000012 3 H 0.396152 -0.020693 0.455726 0.001720 0.000006 0.001418 4 C -0.093909 0.002370 0.001720 5.386074 0.394035 0.400810 5 H 0.002387 -0.000045 0.000006 0.394035 0.456371 -0.020142 6 H 0.001681 0.000012 0.001418 0.400810 -0.020142 0.463583 7 C 0.466200 -0.046431 -0.050144 0.460750 -0.046449 -0.051398 8 H -0.039132 -0.001283 0.001837 -0.038097 -0.001338 0.001865 9 C 0.041671 -0.004194 -0.009136 -0.025699 0.000245 0.000734 10 H -0.006404 -0.000782 -0.000567 0.000202 0.000000 -0.000006 11 H -0.011864 -0.000102 0.000635 0.000727 -0.000009 0.000010 12 C -0.009307 0.000013 0.000222 0.050757 -0.009261 -0.013513 13 H 0.000014 0.000000 0.000000 -0.005520 -0.000915 -0.000263 14 H 0.000243 0.000000 0.000008 -0.012791 -0.001010 0.000845 15 C -0.045832 0.000782 -0.001529 -0.078752 0.000308 -0.004687 16 H 0.000389 0.000000 0.000554 0.000454 0.000000 0.000540 7 8 9 10 11 12 1 C 0.466200 -0.039132 0.041671 -0.006404 -0.011864 -0.009307 2 H -0.046431 -0.001283 -0.004194 -0.000782 -0.000102 0.000013 3 H -0.050144 0.001837 -0.009136 -0.000567 0.000635 0.000222 4 C 0.460750 -0.038097 -0.025699 0.000202 0.000727 0.050757 5 H -0.046449 -0.001338 0.000245 0.000000 -0.000009 -0.009261 6 H -0.051398 0.001865 0.000734 -0.000006 0.000010 -0.013513 7 C 5.362965 0.404943 -0.077928 0.000059 -0.004958 -0.047977 8 H 0.404943 0.453444 0.000197 0.000007 0.000535 0.000457 9 C -0.077928 0.000197 5.368220 0.393529 0.400838 -0.094721 10 H 0.000059 0.000007 0.393529 0.455517 -0.020499 0.002385 11 H -0.004958 0.000535 0.400838 -0.020499 0.465485 0.001640 12 C -0.047977 0.000457 -0.094721 0.002385 0.001640 5.340465 13 H 0.000936 -0.000001 0.002370 -0.000045 0.000011 0.390831 14 H -0.002119 0.000631 0.001894 0.000007 0.001402 0.397039 15 C -0.115089 0.001003 0.475703 -0.046127 -0.051834 0.451685 16 H 0.000988 0.000006 -0.037433 -0.001370 0.001867 -0.039629 13 14 15 16 1 C 0.000014 0.000243 -0.045832 0.000389 2 H 0.000000 0.000000 0.000782 0.000000 3 H 0.000000 0.000008 -0.001529 0.000554 4 C -0.005520 -0.012791 -0.078752 0.000454 5 H -0.000915 -0.001010 0.000308 0.000000 6 H -0.000263 0.000845 -0.004687 0.000540 7 C 0.000936 -0.002119 -0.115089 0.000988 8 H -0.000001 0.000631 0.001003 0.000006 9 C 0.002370 0.001894 0.475703 -0.037433 10 H -0.000045 0.000007 -0.046127 -0.001370 11 H 0.000011 0.001402 -0.051834 0.001867 12 C 0.390831 0.397039 0.451685 -0.039629 13 H 0.452082 -0.020514 -0.046143 -0.001288 14 H -0.020514 0.456694 -0.050015 0.001834 15 C -0.046143 -0.050015 5.358515 0.405109 16 H -0.001288 0.001834 0.405109 0.453584 Mulliken charges: 1 1 C -0.411357 2 H 0.227356 3 H 0.223789 4 C -0.443130 5 H 0.225818 6 H 0.218511 7 C -0.254347 8 H 0.214926 9 C -0.436288 10 H 0.224095 11 H 0.216117 12 C -0.421085 13 H 0.228444 14 H 0.225851 15 C -0.253098 16 H 0.214397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039789 4 C 0.001199 7 C -0.039421 9 C 0.003924 12 C 0.033210 15 C -0.038701 Electronic spatial extent (au): = 566.9624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0205 Y= -0.0068 Z= 0.0103 Tot= 0.0240 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1731 YY= -44.0942 ZZ= -36.0418 XY= -5.5873 XZ= 0.7061 YZ= 1.4528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2632 YY= -4.6578 ZZ= 3.3946 XY= -5.5873 XZ= 0.7061 YZ= 1.4528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2942 YYY= 0.4238 ZZZ= 0.0576 XYY= -0.0474 XXY= -0.0794 XXZ= 0.2062 XZZ= -0.0296 YZZ= -0.1048 YYZ= 0.0764 XYZ= 0.1365 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -355.7784 YYYY= -347.2745 ZZZZ= -91.6187 XXXY= -24.0934 XXXZ= 7.0188 YYYX= -23.1953 YYYZ= 8.4397 ZZZX= 1.3220 ZZZY= 3.0022 XXYY= -119.1838 XXZZ= -74.4594 YYZZ= -68.9370 XXYZ= 2.0320 YYXZ= 0.0155 ZZXY= -2.7132 N-N= 2.316739656809D+02 E-N=-1.001549655465D+03 KE= 2.311906698199D+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 -0.028237990 -0.016563537 0.035397287 2 1 -0.000524788 0.000001399 -0.007179553 3 1 0.000307760 -0.002170600 -0.010010780 4 6 0.011272418 -0.013334793 0.030759966 5 1 0.000185750 -0.000013482 -0.015278185 6 1 -0.001205174 -0.002929813 -0.013522366 7 6 -0.000440175 0.002869334 -0.080276970 8 1 0.000297568 0.000087129 0.000600997 9 6 -0.016779763 0.019372680 -0.025636555 10 1 -0.000401584 -0.000120252 0.012555921 11 1 0.001343592 0.002780265 0.011978492 12 6 0.024674163 0.011463136 -0.040105247 13 1 0.000329996 -0.000264470 0.008104885 14 1 -0.000521746 0.002121352 0.013590959 15 6 0.009934796 -0.003266517 0.079735346 16 1 -0.000234822 -0.000031831 -0.000714197 ------------------------------------------------------------------- Cartesian Forces: Max 0.080276970 RMS 0.021069743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027724565 RMS 0.008845059 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01067 0.02158 0.02239 0.02239 0.02814 Eigenvalues --- 0.03439 0.03801 0.04522 0.04640 0.05176 Eigenvalues --- 0.05892 0.06265 0.07161 0.08035 0.08096 Eigenvalues --- 0.08269 0.08473 0.08549 0.08862 0.10112 Eigenvalues --- 0.11673 0.12136 0.14079 0.16000 0.16000 Eigenvalues --- 0.21226 0.34053 0.34825 0.36541 0.36541 Eigenvalues --- 0.36744 0.36744 0.36744 0.36947 0.36947 Eigenvalues --- 0.36947 0.41271 0.44148 0.47549 0.47550 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.79129981D-02 EMin= 1.06680744D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.974 Iteration 1 RMS(Cart)= 0.06697325 RMS(Int)= 0.00385783 Iteration 2 RMS(Cart)= 0.00300770 RMS(Int)= 0.00218947 Iteration 3 RMS(Cart)= 0.00001430 RMS(Int)= 0.00218944 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00218944 Iteration 1 RMS(Cart)= 0.00009878 RMS(Int)= 0.00006429 Iteration 2 RMS(Cart)= 0.00003337 RMS(Int)= 0.00007159 Iteration 3 RMS(Cart)= 0.00001471 RMS(Int)= 0.00007866 Iteration 4 RMS(Cart)= 0.00000649 RMS(Int)= 0.00008233 Iteration 5 RMS(Cart)= 0.00000287 RMS(Int)= 0.00008404 Iteration 6 RMS(Cart)= 0.00000126 RMS(Int)= 0.00008481 Iteration 7 RMS(Cart)= 0.00000056 RMS(Int)= 0.00008515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02626 -0.00043 0.00000 -0.00099 -0.00099 2.02527 R2 2.02934 -0.00194 0.00000 -0.00454 -0.00454 2.02480 R3 2.62422 -0.02093 0.00000 -0.03909 -0.03915 2.58507 R4 4.23308 0.02772 0.00000 0.00000 0.00000 4.23308 R5 2.02626 -0.00958 0.00000 -0.02370 -0.02352 2.00274 R6 2.02934 -0.00255 0.00000 -0.00599 -0.00599 2.02335 R7 2.62422 -0.01908 0.00000 -0.03431 -0.03352 2.59070 R8 4.14926 0.01179 0.00000 0.00000 0.00000 4.14926 R9 4.43806 0.01434 0.00000 0.09377 0.09344 4.53149 R10 4.38221 0.00663 0.00000 0.08563 0.08397 4.46618 R11 2.03244 -0.00007 0.00000 -0.00016 -0.00016 2.03228 R12 2.02626 -0.00041 0.00000 -0.00095 -0.00095 2.02531 R13 2.02934 -0.00270 0.00000 -0.00633 -0.00633 2.02301 R14 2.62422 -0.02314 0.00000 -0.04433 -0.04513 2.57909 R15 2.02626 -0.00042 0.00000 -0.00098 -0.00098 2.02528 R16 2.02934 -0.00233 0.00000 -0.00336 -0.00270 2.02664 R17 2.62422 -0.01068 0.00000 -0.01978 -0.01973 2.60448 R18 2.03244 -0.00003 0.00000 -0.00008 -0.00008 2.03236 A1 2.05085 -0.00005 0.00000 -0.00114 -0.00331 2.04753 A2 2.11873 -0.00166 0.00000 -0.00499 -0.01160 2.10713 A3 1.63035 0.00175 0.00000 0.03335 0.03184 1.66219 A4 2.11361 0.00171 0.00000 0.00612 0.00049 2.11410 A5 1.62360 -0.00528 0.00000 -0.01685 -0.01693 1.60667 A6 1.46234 0.01700 0.00000 0.13773 0.14019 1.60252 A7 2.05085 -0.00105 0.00000 -0.00314 -0.00498 2.04587 A8 2.11873 -0.00170 0.00000 -0.01396 -0.01609 2.10264 A9 2.11361 0.00275 0.00000 0.01710 0.01439 2.12800 A10 1.58799 -0.00039 0.00000 0.00957 0.00817 1.59616 A11 1.64766 0.00185 0.00000 0.04039 0.04296 1.69062 A12 1.46711 -0.00138 0.00000 -0.04524 -0.04565 1.42147 A13 2.16910 -0.00581 0.00000 -0.03183 -0.03935 2.12975 A14 2.05704 0.00261 0.00000 0.01454 0.01351 2.07055 A15 2.05704 0.00320 0.00000 0.01729 0.01642 2.07347 A16 1.48840 0.01868 0.00000 0.10124 0.09984 1.58824 A17 1.59433 -0.00426 0.00000 0.00136 0.00113 1.59545 A18 1.62763 -0.00164 0.00000 0.03628 0.03861 1.66624 A19 2.05085 -0.00048 0.00000 -0.00369 -0.00694 2.04391 A20 2.11873 -0.00197 0.00000 -0.00510 -0.00927 2.10946 A21 2.11361 0.00245 0.00000 0.00879 0.00496 2.11857 A22 1.63877 0.00035 0.00000 0.02348 0.02367 1.66244 A23 1.57893 -0.00522 0.00000 -0.00862 -0.00976 1.56917 A24 1.49734 0.01707 0.00000 0.11441 0.11548 1.61282 A25 1.42501 0.00154 0.00000 0.02071 0.02061 1.44562 A26 1.96772 0.01335 0.00000 0.10142 0.10192 2.06965 A27 2.05085 -0.00113 0.00000 -0.01285 -0.01452 2.03633 A28 2.11873 -0.00341 0.00000 -0.01609 -0.01962 2.09911 A29 2.11361 0.00455 0.00000 0.02894 0.02424 2.13784 A30 2.16910 -0.00391 0.00000 -0.02574 -0.03288 2.13621 A31 2.05704 0.00219 0.00000 0.01399 0.01455 2.07160 A32 2.05704 0.00171 0.00000 0.01175 0.01243 2.06947 D1 3.14159 -0.00136 0.00000 -0.03085 -0.02990 3.11170 D2 0.00000 0.01240 0.00000 0.11933 0.11900 0.11900 D3 0.00000 -0.01786 0.00000 -0.21730 -0.21644 -0.21644 D4 -3.14159 -0.00409 0.00000 -0.06712 -0.06754 3.07405 D5 1.56711 -0.01397 0.00000 -0.15461 -0.15163 1.41548 D6 -1.57448 -0.00020 0.00000 -0.00443 -0.00273 -1.57722 D7 1.05339 -0.00007 0.00000 -0.00027 -0.00309 1.05031 D8 -0.99718 0.00038 0.00000 0.00521 0.00286 -0.99432 D9 -3.11350 -0.00163 0.00000 -0.00597 -0.00514 -3.11864 D10 -1.00267 0.00032 0.00000 -0.00056 -0.00077 -1.00344 D11 -3.05324 0.00077 0.00000 0.00492 0.00518 -3.04806 D12 1.11363 -0.00124 0.00000 -0.00626 -0.00282 1.11080 D13 -3.11397 -0.00183 0.00000 -0.00782 -0.00559 -3.11956 D14 1.11864 -0.00138 0.00000 -0.00234 0.00036 1.11900 D15 -0.99767 -0.00340 0.00000 -0.01352 -0.00765 -1.00532 D16 -1.92895 -0.00060 0.00000 -0.03419 -0.03360 -1.96255 D17 1.21264 0.00579 0.00000 0.08700 0.08800 1.30064 D18 3.14159 0.01203 0.00000 0.08999 0.08831 -3.05329 D19 0.00000 -0.00174 0.00000 -0.06019 -0.06083 -0.06083 D20 0.00000 0.01864 0.00000 0.21553 0.21574 0.21574 D21 3.14159 0.00487 0.00000 0.06535 0.06660 -3.07499 D22 -1.63745 0.01766 0.00000 0.17766 0.17708 -1.46037 D23 1.50415 0.00389 0.00000 0.02748 0.02794 1.53209 D24 0.95179 0.00005 0.00000 0.01102 0.01273 0.96452 D25 3.00448 -0.00149 0.00000 -0.00151 -0.00168 3.00280 D26 -1.16415 0.00289 0.00000 0.02421 0.02208 -1.14206 D27 3.06882 0.00289 0.00000 0.03188 0.03202 3.10084 D28 -1.16167 0.00135 0.00000 0.01935 0.01761 -1.14406 D29 0.95289 0.00574 0.00000 0.04507 0.04137 0.99426 D30 -2.13835 0.00086 0.00000 0.00439 0.00494 -2.13342 D31 1.63268 -0.02342 0.00000 -0.17733 -0.17570 1.45698 D32 -1.50891 -0.01254 0.00000 -0.05844 -0.05742 -1.56633 D33 3.14159 -0.00257 0.00000 -0.03675 -0.03611 3.10548 D34 0.00000 0.00831 0.00000 0.08214 0.08217 0.08217 D35 0.00000 -0.01767 0.00000 -0.20181 -0.20135 -0.20135 D36 3.14159 -0.00679 0.00000 -0.08292 -0.08306 3.05853 D37 -1.53592 0.01011 0.00000 0.11355 0.11156 -1.42436 D38 1.60568 -0.00077 0.00000 -0.00534 -0.00659 1.59909 D39 -1.49946 0.00806 0.00000 0.09933 0.09810 -1.40136 D40 1.64214 -0.00282 0.00000 -0.01956 -0.02004 1.62209 D41 3.14159 -0.00086 0.00000 0.01561 0.01547 -3.12612 D42 0.00000 -0.01174 0.00000 -0.10328 -0.10267 -0.10267 D43 0.00000 0.01391 0.00000 0.17007 0.17128 0.17128 D44 3.14159 0.00303 0.00000 0.05118 0.05314 -3.08845 Item Value Threshold Converged? Maximum Force 0.023375 0.000450 NO RMS Force 0.008332 0.000300 NO Maximum Displacement 0.267797 0.001800 NO RMS Displacement 0.067462 0.001200 NO Predicted change in Energy=-3.416832D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.804753 -0.238651 -2.365080 2 1 0 2.738946 -0.762026 -2.409331 3 1 0 1.837822 0.831248 -2.412876 4 6 0 -0.590718 -0.276527 -2.375128 5 1 0 -1.492777 -0.832828 -2.374088 6 1 0 -0.673124 0.790017 -2.421167 7 6 0 0.619498 -0.914613 -2.462845 8 1 0 0.638757 -1.989826 -2.473202 9 6 0 1.689097 -0.215595 -0.128137 10 1 0 2.606955 0.334423 -0.067626 11 1 0 1.756575 -1.283211 -0.087212 12 6 0 -0.713762 -0.247312 -0.183078 13 1 0 -1.639886 0.290629 -0.143994 14 1 0 -0.778061 -1.317797 -0.174169 15 6 0 0.484663 0.423337 -0.066749 16 1 0 0.471451 1.498220 -0.033432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071726 0.000000 3 H 1.071477 1.830453 0.000000 4 C 2.395792 3.365047 2.669532 0.000000 5 H 3.350646 4.232462 3.723378 1.059803 0.000000 6 H 2.683501 3.748493 2.511298 1.070713 1.818701 7 C 1.367958 2.125607 2.129517 1.370939 2.115721 8 H 2.106620 2.433591 3.065919 2.111072 2.427325 9 C 2.240049 2.569945 2.517545 3.201599 3.943297 10 H 2.500047 2.589055 2.517657 3.990356 4.846653 11 H 2.506413 2.574670 3.144241 3.428959 3.998867 12 C 3.332285 4.140329 3.556103 2.195695 2.397962 13 H 4.132662 5.041231 4.187428 2.529897 2.501423 14 H 3.554655 4.204066 4.058701 2.442040 2.363400 15 C 2.731884 3.460429 2.738931 2.640997 3.288166 16 H 3.198593 3.986872 2.823753 3.124335 3.843260 6 7 8 9 10 6 H 0.000000 7 C 2.139713 0.000000 8 H 3.074292 1.075436 0.000000 9 C 3.442285 2.661490 3.122570 0.000000 10 H 4.062713 3.353677 3.881074 1.071749 0.000000 11 H 3.955889 2.659406 2.727961 1.070529 1.827641 12 C 2.467133 2.724007 3.179675 2.403696 3.373263 13 H 2.523794 3.454634 3.977173 3.367289 4.247754 14 H 3.082676 2.711783 2.782903 2.702561 3.768225 15 C 2.649190 2.747648 3.411469 1.364794 2.124154 16 H 2.740963 3.427205 4.259922 2.104469 2.432277 11 12 13 14 15 11 H 0.000000 12 C 2.680455 0.000000 13 H 3.743814 1.071734 0.000000 14 H 2.536363 1.072452 1.825017 0.000000 15 C 2.128494 1.378232 2.130091 2.153500 0.000000 16 H 3.064441 2.115184 2.434798 3.083998 1.075480 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 -1.502588 0.682680 0.264282 2 1 0 -2.057244 1.445116 -0.245272 3 1 0 -1.321946 0.822578 1.311116 4 6 0 -0.493819 -1.490381 0.266691 5 1 0 -0.229632 -2.372397 -0.258128 6 1 0 -0.262923 -1.454501 1.311595 7 6 0 -1.230151 -0.510325 -0.347132 8 1 0 -1.485331 -0.627492 -1.385263 9 6 0 0.511934 1.500508 -0.274862 10 1 0 0.293517 2.421339 0.228138 11 1 0 0.282713 1.448908 -1.319290 12 6 0 1.485897 -0.696935 -0.255079 13 1 0 2.035791 -1.452440 0.269748 14 1 0 1.284429 -0.881107 -1.292212 15 6 0 1.222907 0.514955 0.346319 16 1 0 1.495542 0.646984 1.378258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898552 3.8709789 2.4513799 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9937875753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Optredundant_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.966893 0.009374 -0.013142 0.254670 Ang= 29.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724601. 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. SCF Done: E(RHF) = -231.598151239 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0012 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 -0.001200402 -0.007363598 0.024390693 2 1 0.001618390 0.001539814 -0.004489384 3 1 0.001082956 -0.000589356 -0.006863208 4 6 -0.003036709 -0.003191126 0.031761594 5 1 -0.010172659 -0.003202931 -0.013418227 6 1 -0.000067947 -0.000511673 -0.009987488 7 6 0.001792957 -0.000269594 -0.036379137 8 1 -0.000270982 0.000184291 -0.000101696 9 6 0.007837793 0.007607468 -0.024490976 10 1 0.001216522 -0.001226313 0.007996026 11 1 0.000752467 0.000195802 0.007643609 12 6 0.004133473 0.009009993 -0.033251215 13 1 -0.001784523 -0.001148768 0.005571445 14 1 0.001541153 0.001355971 0.011583372 15 6 -0.002710268 -0.002115881 0.040281161 16 1 -0.000732222 -0.000274099 -0.000246569 ------------------------------------------------------------------- Cartesian Forces: Max 0.040281161 RMS 0.012358504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009667860 RMS 0.003783249 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.33D-02 DEPred=-3.42D-02 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 6.63D-01 DXNew= 5.0454D-01 1.9903D+00 Trust test= 9.74D-01 RLast= 6.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01012 0.02110 0.02248 0.02269 0.02718 Eigenvalues --- 0.03529 0.04047 0.04578 0.04882 0.05381 Eigenvalues --- 0.05932 0.06476 0.07129 0.07605 0.07999 Eigenvalues --- 0.08164 0.08212 0.08447 0.09024 0.09396 Eigenvalues --- 0.11656 0.12734 0.13324 0.15844 0.15889 Eigenvalues --- 0.20857 0.34322 0.35006 0.36541 0.36541 Eigenvalues --- 0.36742 0.36744 0.36752 0.36947 0.36947 Eigenvalues --- 0.36966 0.42075 0.44342 0.47550 0.52362 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.14849077D-02 EMin= 1.01228693D-02 Quartic linear search produced a step of 0.76182. Iteration 1 RMS(Cart)= 0.06189714 RMS(Int)= 0.00818871 Iteration 2 RMS(Cart)= 0.00539422 RMS(Int)= 0.00440873 Iteration 3 RMS(Cart)= 0.00003364 RMS(Int)= 0.00440859 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00440859 Iteration 1 RMS(Cart)= 0.00014511 RMS(Int)= 0.00010245 Iteration 2 RMS(Cart)= 0.00005379 RMS(Int)= 0.00011417 Iteration 3 RMS(Cart)= 0.00002333 RMS(Int)= 0.00012534 Iteration 4 RMS(Cart)= 0.00001013 RMS(Int)= 0.00013102 Iteration 5 RMS(Cart)= 0.00000440 RMS(Int)= 0.00013362 Iteration 6 RMS(Cart)= 0.00000191 RMS(Int)= 0.00013477 Iteration 7 RMS(Cart)= 0.00000083 RMS(Int)= 0.00013527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02527 0.00084 -0.00076 0.00451 0.00375 2.02902 R2 2.02480 -0.00025 -0.00346 0.00223 -0.00124 2.02356 R3 2.58507 0.00538 -0.02982 0.04783 0.01827 2.60333 R4 4.23308 0.00707 0.00000 0.00000 0.00000 4.23308 R5 2.00274 0.00426 -0.01792 0.03407 0.01744 2.02018 R6 2.02335 -0.00008 -0.00456 0.00407 -0.00049 2.02287 R7 2.59070 0.00678 -0.02553 0.04867 0.02385 2.61454 R8 4.14926 -0.00170 0.00000 0.00000 0.00000 4.14926 R9 4.53149 0.00650 0.07118 0.09479 0.16403 4.69552 R10 4.46618 0.00484 0.06397 0.15909 0.22211 4.68829 R11 2.03228 -0.00019 -0.00012 -0.00073 -0.00086 2.03142 R12 2.02531 0.00086 -0.00072 0.00457 0.00384 2.02916 R13 2.02301 0.00014 -0.00483 0.00532 0.00049 2.02350 R14 2.57909 0.00627 -0.03438 0.05372 0.01863 2.59771 R15 2.02528 0.00117 -0.00074 0.00595 0.00521 2.03049 R16 2.02664 -0.00151 -0.00206 -0.00191 -0.00374 2.02290 R17 2.60448 0.00383 -0.01503 0.02686 0.01156 2.61604 R18 2.03236 -0.00027 -0.00006 -0.00118 -0.00124 2.03113 A1 2.04753 -0.00100 -0.00253 -0.01556 -0.02373 2.02380 A2 2.10713 0.00054 -0.00884 0.01824 -0.00284 2.10429 A3 1.66219 0.00174 0.02426 0.02279 0.04420 1.70639 A4 2.11410 -0.00095 0.00037 -0.01379 -0.02553 2.08857 A5 1.60667 -0.00014 -0.01290 0.03320 0.02120 1.62786 A6 1.60252 0.00603 0.10680 0.00524 0.11458 1.71710 A7 2.04587 -0.00086 -0.00380 -0.00952 -0.02184 2.02403 A8 2.10264 0.00109 -0.01226 0.02688 0.00686 2.10950 A9 2.12800 -0.00094 0.01097 -0.03017 -0.02812 2.09988 A10 1.59616 0.00105 0.00622 0.04474 0.05114 1.64730 A11 1.69062 0.00123 0.03273 0.01561 0.04984 1.74046 A12 1.42147 -0.00458 -0.03477 -0.04703 -0.08055 1.34092 A13 2.12975 -0.00059 -0.02998 0.02818 -0.01478 2.11497 A14 2.07055 -0.00006 0.01029 -0.01424 -0.00494 2.06560 A15 2.07347 -0.00008 0.01251 -0.01645 -0.00494 2.06852 A16 1.58824 0.00857 0.07606 0.03997 0.11351 1.70175 A17 1.59545 -0.00003 0.00086 0.02920 0.03097 1.62643 A18 1.66624 -0.00015 0.02941 0.01912 0.04966 1.71590 A19 2.04391 -0.00095 -0.00529 -0.01318 -0.02818 2.01573 A20 2.10946 0.00040 -0.00706 0.01685 -0.00132 2.10814 A21 2.11857 -0.00078 0.00378 -0.01785 -0.02310 2.09546 A22 1.66244 0.00151 0.01803 0.02528 0.04154 1.70397 A23 1.56917 -0.00054 -0.00743 0.03528 0.02763 1.59680 A24 1.61282 0.00771 0.08797 0.02324 0.11248 1.72530 A25 1.44562 0.00040 0.01570 0.01703 0.03146 1.47708 A26 2.06965 0.00814 0.07765 0.02191 0.09949 2.16914 A27 2.03633 -0.00107 -0.01106 -0.01081 -0.02741 2.00892 A28 2.09911 0.00007 -0.01495 0.02511 0.00097 2.10008 A29 2.13784 -0.00035 0.01846 -0.02715 -0.02111 2.11674 A30 2.13621 0.00067 -0.02505 0.03056 -0.00791 2.12830 A31 2.07160 0.00036 0.01109 -0.00817 0.00346 2.07506 A32 2.06947 -0.00152 0.00947 -0.02633 -0.01576 2.05372 D1 3.11170 0.00032 -0.02278 0.01232 -0.00994 3.10175 D2 0.11900 0.00600 0.09066 0.03355 0.12283 0.24183 D3 -0.21644 -0.00884 -0.16489 -0.06051 -0.22252 -0.43896 D4 3.07405 -0.00316 -0.05145 -0.03928 -0.08975 2.98430 D5 1.41548 -0.00540 -0.11552 -0.01942 -0.13279 1.28269 D6 -1.57722 0.00028 -0.00208 0.00181 -0.00002 -1.57723 D7 1.05031 -0.00135 -0.00235 -0.02299 -0.02980 1.02051 D8 -0.99432 -0.00071 0.00218 -0.01220 -0.01393 -1.00825 D9 -3.11864 0.00009 -0.00392 0.00038 -0.00161 -3.12025 D10 -1.00344 -0.00048 -0.00059 -0.01338 -0.01388 -1.01732 D11 -3.04806 0.00016 0.00395 -0.00259 0.00199 -3.04607 D12 1.11080 0.00096 -0.00215 0.00999 0.01431 1.12511 D13 -3.11956 0.00011 -0.00426 -0.00183 -0.00319 -3.12275 D14 1.11900 0.00075 0.00027 0.00896 0.01268 1.13168 D15 -1.00532 0.00155 -0.00583 0.02154 0.02500 -0.98032 D16 -1.96255 -0.00280 -0.02559 -0.06465 -0.08978 -2.05233 D17 1.30064 0.00366 0.06704 0.05358 0.12135 1.42199 D18 -3.05329 0.00291 0.06727 -0.03125 0.03366 -3.01962 D19 -0.06083 -0.00278 -0.04634 -0.05232 -0.09933 -0.16016 D20 0.21574 0.00967 0.16435 0.09094 0.25331 0.46905 D21 -3.07499 0.00398 0.05074 0.06987 0.12032 -2.95467 D22 -1.46037 0.00781 0.13490 0.03323 0.16747 -1.29290 D23 1.53209 0.00211 0.02128 0.01215 0.03448 1.56656 D24 0.96452 0.00117 0.00970 0.00638 0.01934 0.98386 D25 3.00280 0.00011 -0.00128 0.00024 -0.00181 3.00099 D26 -1.14206 -0.00007 0.01682 -0.02465 -0.01108 -1.15314 D27 3.10084 0.00052 0.02440 -0.01541 0.00857 3.10941 D28 -1.14406 -0.00054 0.01342 -0.02155 -0.01258 -1.15665 D29 0.99426 -0.00073 0.03152 -0.04644 -0.02185 0.97241 D30 -2.13342 0.00124 0.00376 -0.00333 -0.00007 -2.13349 D31 1.45698 -0.00932 -0.13386 -0.03401 -0.16648 1.29050 D32 -1.56633 -0.00431 -0.04375 0.00712 -0.03551 -1.60184 D33 3.10548 0.00071 -0.02751 0.02690 -0.00111 3.10437 D34 0.08217 0.00572 0.06260 0.06803 0.12985 0.21203 D35 -0.20135 -0.00907 -0.15339 -0.07769 -0.22902 -0.43036 D36 3.05853 -0.00406 -0.06328 -0.03657 -0.09805 2.96048 D37 -1.42436 0.00473 0.08499 0.04819 0.13126 -1.29310 D38 1.59909 -0.00015 -0.00502 0.00828 0.00306 1.60215 D39 -1.40136 0.00445 0.07474 0.05540 0.12974 -1.27161 D40 1.62209 -0.00043 -0.01527 0.01550 0.00154 1.62364 D41 -3.12612 -0.00162 0.01179 0.00196 0.01286 -3.11326 D42 -0.10267 -0.00650 -0.07822 -0.03795 -0.11534 -0.21801 D43 0.17128 0.00899 0.13049 0.10332 0.23215 0.40343 D44 -3.08845 0.00410 0.04048 0.06341 0.10395 -2.98450 Item Value Threshold Converged? Maximum Force 0.009713 0.000450 NO RMS Force 0.003730 0.000300 NO Maximum Displacement 0.242552 0.001800 NO RMS Displacement 0.064280 0.001200 NO Predicted change in Energy=-1.411693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.787817 -0.266680 -2.348386 2 1 0 2.727769 -0.776414 -2.445953 3 1 0 1.820063 0.799026 -2.447851 4 6 0 -0.616800 -0.303969 -2.393532 5 1 0 -1.531859 -0.853667 -2.451231 6 1 0 -0.697974 0.755941 -2.519523 7 6 0 0.602574 -0.935810 -2.561263 8 1 0 0.622833 -2.009847 -2.601555 9 6 0 1.718920 -0.184145 -0.110919 10 1 0 2.635357 0.355340 0.037777 11 1 0 1.788736 -1.247871 -0.009925 12 6 0 -0.691574 -0.218531 -0.200773 13 1 0 -1.626308 0.303564 -0.110126 14 1 0 -0.758583 -1.284794 -0.133643 15 6 0 0.503204 0.442379 0.027538 16 1 0 0.476015 1.514970 0.091252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073712 0.000000 3 H 1.070823 1.818226 0.000000 4 C 2.405330 3.378179 2.675416 0.000000 5 H 3.372741 4.260332 3.737217 1.069032 0.000000 6 H 2.693362 3.753564 2.519426 1.070454 1.814074 7 C 1.377625 2.134281 2.122451 1.383557 2.138846 8 H 2.111850 2.444652 3.057246 2.118958 2.449908 9 C 2.240049 2.611694 2.537343 3.268068 4.061143 10 H 2.607490 2.730992 2.653283 4.113694 5.002254 11 H 2.535969 2.652977 3.183434 3.515556 4.140256 12 C 3.280540 4.128435 3.520384 2.195696 2.484761 13 H 4.122043 5.057710 4.193795 2.569464 2.613211 14 H 3.525024 4.214247 4.043177 2.467634 2.480935 15 C 2.792492 3.542923 2.826459 2.770023 3.459120 16 H 3.293469 4.093684 2.960758 3.267559 4.013256 6 7 8 9 10 6 H 0.000000 7 C 2.134289 0.000000 8 H 3.066079 1.074983 0.000000 9 C 3.539282 2.795607 3.276868 0.000000 10 H 4.220351 3.543202 4.075590 1.073783 0.000000 11 H 4.061659 2.830846 2.942190 1.070789 1.813651 12 C 2.515201 2.785897 3.271121 2.412413 3.384480 13 H 2.621382 3.537236 4.076484 3.380593 4.264545 14 H 3.140175 2.804974 2.919692 2.711082 3.773361 15 C 2.833492 2.934480 3.597201 1.374651 2.133953 16 H 2.961508 3.613611 4.438142 2.114871 2.451603 11 12 13 14 15 11 H 0.000000 12 C 2.692193 0.000000 13 H 3.752269 1.074490 0.000000 14 H 2.550589 1.070473 1.810078 0.000000 15 C 2.123898 1.384349 2.138468 2.145044 0.000000 16 H 3.060518 2.110349 2.434712 3.068141 1.074826 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 -1.131188 1.167419 0.261787 2 1 0 -1.424712 2.086164 -0.210026 3 1 0 -0.942406 1.220623 1.314495 4 6 0 -1.024095 -1.235521 0.256887 5 1 0 -1.166242 -2.166135 -0.249651 6 1 0 -0.854790 -1.297277 1.312062 7 6 0 -1.436516 -0.045465 -0.315743 8 1 0 -1.765330 -0.055183 -1.339156 9 6 0 1.045512 1.239869 -0.262185 10 1 0 1.272257 2.177254 0.209945 11 1 0 0.851919 1.288642 -1.314198 12 6 0 1.110818 -1.171639 -0.252175 13 1 0 1.400669 -2.085293 0.233368 14 1 0 0.893138 -1.261552 -1.296418 15 6 0 1.428131 0.051508 0.313199 16 1 0 1.779524 0.055731 1.328953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5668278 3.6644341 2.3392070 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9598787382 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Optredundant_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982648 -0.001251 -0.008555 0.185280 Ang= -21.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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. SCF Done: E(RHF) = -231.612967464 A.U. after 14 cycles NFock= 14 Conv=0.13D-08 -V/T= 2.0020 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 -0.001645705 -0.003689792 0.010082234 2 1 0.000140811 0.000662226 -0.001067549 3 1 0.001289460 0.001135806 -0.000774184 4 6 -0.000031126 -0.002249440 0.021712780 5 1 -0.002728498 -0.001261000 -0.008297872 6 1 -0.000326110 0.001100257 -0.002093579 7 6 0.000604734 0.003317141 -0.000911728 8 1 -0.000349191 -0.000441962 -0.000381600 9 6 0.001619003 0.002499055 -0.012904009 10 1 -0.000347733 0.000100965 0.001426478 11 1 0.000298652 -0.001049953 0.000823461 12 6 0.000985822 0.004000106 -0.020770912 13 1 0.000507939 -0.000073796 0.002185647 14 1 0.001637885 -0.001068596 0.005083364 15 6 -0.002577353 -0.003563935 0.005433038 16 1 0.000921410 0.000582917 0.000454430 ------------------------------------------------------------------- Cartesian Forces: Max 0.021712780 RMS 0.005417305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010643245 RMS 0.001831420 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.48D-02 DEPred=-1.41D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.80D-01 DXNew= 8.4853D-01 2.3408D+00 Trust test= 1.05D+00 RLast= 7.80D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00967 0.01993 0.02274 0.02320 0.02450 Eigenvalues --- 0.03521 0.04244 0.04692 0.05020 0.05669 Eigenvalues --- 0.06156 0.06548 0.06734 0.07225 0.07855 Eigenvalues --- 0.07998 0.08020 0.08345 0.08949 0.10039 Eigenvalues --- 0.11386 0.13017 0.13177 0.15444 0.15550 Eigenvalues --- 0.20671 0.34262 0.34811 0.36541 0.36546 Eigenvalues --- 0.36744 0.36745 0.36780 0.36947 0.36947 Eigenvalues --- 0.36968 0.42772 0.44625 0.47553 0.52400 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.12350782D-03 EMin= 9.66802505D-03 Quartic linear search produced a step of 0.22027. Iteration 1 RMS(Cart)= 0.02056146 RMS(Int)= 0.00101987 Iteration 2 RMS(Cart)= 0.00041674 RMS(Int)= 0.00092867 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00092867 Iteration 1 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000513 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000545 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02902 -0.00009 0.00083 -0.00079 0.00004 2.02906 R2 2.02356 0.00124 -0.00027 0.00417 0.00390 2.02747 R3 2.60333 -0.00045 0.00402 -0.00473 -0.00054 2.60280 R4 4.23308 -0.00882 0.00000 0.00000 0.00000 4.23308 R5 2.02018 0.00186 0.00384 -0.00019 0.00412 2.02429 R6 2.02287 0.00136 -0.00011 0.00445 0.00434 2.02721 R7 2.61454 0.00004 0.00525 -0.00450 0.00070 2.61525 R8 4.14926 -0.01064 0.00000 0.00000 0.00000 4.14926 R9 4.69552 -0.00021 0.03613 0.08101 0.11624 4.81176 R10 4.68829 0.00190 0.04893 0.10680 0.15632 4.84461 R11 2.03142 0.00045 -0.00019 0.00160 0.00141 2.03283 R12 2.02916 -0.00005 0.00085 -0.00065 0.00020 2.02935 R13 2.02350 0.00114 0.00011 0.00359 0.00370 2.02720 R14 2.59771 0.00064 0.00410 -0.00059 0.00356 2.60128 R15 2.03049 -0.00029 0.00115 -0.00162 -0.00048 2.03001 R16 2.02290 0.00133 -0.00082 0.00560 0.00446 2.02736 R17 2.61604 -0.00083 0.00255 -0.00340 -0.00103 2.61501 R18 2.03113 0.00059 -0.00027 0.00210 0.00183 2.03295 A1 2.02380 -0.00064 -0.00523 -0.00524 -0.01149 2.01231 A2 2.10429 0.00024 -0.00063 -0.00139 -0.00393 2.10036 A3 1.70639 0.00081 0.00974 0.00547 0.01502 1.72141 A4 2.08857 0.00003 -0.00562 0.00982 0.00239 2.09096 A5 1.62786 -0.00009 0.00467 -0.00097 0.00385 1.63171 A6 1.71710 0.00022 0.02524 -0.01232 0.01304 1.73013 A7 2.02403 0.00023 -0.00481 -0.00172 -0.00984 2.01419 A8 2.10950 -0.00138 0.00151 -0.01196 -0.01327 2.09624 A9 2.09988 -0.00007 -0.00619 -0.00040 -0.00883 2.09106 A10 1.64730 -0.00036 0.01127 0.00437 0.01587 1.66318 A11 1.74046 -0.00066 0.01098 -0.00672 0.00416 1.74462 A12 1.34092 -0.00441 -0.01774 -0.03171 -0.04928 1.29164 A13 2.11497 0.00181 -0.00326 0.01379 0.00868 2.12365 A14 2.06560 -0.00035 -0.00109 -0.00106 -0.00207 2.06354 A15 2.06852 -0.00132 -0.00109 -0.00603 -0.00710 2.06142 A16 1.70175 0.00137 0.02500 0.00287 0.02780 1.72955 A17 1.62643 0.00006 0.00682 -0.00372 0.00333 1.62975 A18 1.71590 -0.00029 0.01094 0.00054 0.01133 1.72723 A19 2.01573 -0.00007 -0.00621 0.00303 -0.00510 2.01063 A20 2.10814 -0.00005 -0.00029 -0.00597 -0.00852 2.09962 A21 2.09546 -0.00031 -0.00509 0.00315 -0.00342 2.09204 A22 1.70397 0.00041 0.00915 0.00568 0.01444 1.71841 A23 1.59680 0.00131 0.00609 0.01752 0.02376 1.62056 A24 1.72530 0.00169 0.02478 0.00271 0.02761 1.75291 A25 1.47708 0.00055 0.00693 0.01661 0.02359 1.50067 A26 2.16914 0.00201 0.02191 -0.00691 0.01430 2.18343 A27 2.00892 0.00037 -0.00604 0.00090 -0.00698 2.00194 A28 2.10008 0.00008 0.00021 -0.00094 -0.00294 2.09714 A29 2.11674 -0.00170 -0.00465 -0.00918 -0.01644 2.10029 A30 2.12830 -0.00036 -0.00174 0.00569 0.00183 2.13014 A31 2.07506 -0.00084 0.00076 -0.01151 -0.01069 2.06437 A32 2.05372 0.00112 -0.00347 0.00590 0.00250 2.05622 D1 3.10175 0.00077 -0.00219 0.01319 0.01081 3.11256 D2 0.24183 0.00042 0.02706 -0.01284 0.01398 0.25581 D3 -0.43896 -0.00045 -0.04902 0.02120 -0.02746 -0.46642 D4 2.98430 -0.00080 -0.01977 -0.00482 -0.02429 2.96001 D5 1.28269 -0.00042 -0.02925 0.01501 -0.01448 1.26821 D6 -1.57723 -0.00076 0.00000 -0.01102 -0.01131 -1.58854 D7 1.02051 -0.00009 -0.00656 0.00819 0.00097 1.02148 D8 -1.00825 -0.00020 -0.00307 0.00539 0.00176 -1.00649 D9 -3.12025 0.00015 -0.00035 0.00285 0.00276 -3.11748 D10 -1.01732 0.00047 -0.00306 0.01297 0.00988 -1.00744 D11 -3.04607 0.00036 0.00044 0.01018 0.01067 -3.03540 D12 1.12511 0.00071 0.00315 0.00763 0.01168 1.13679 D13 -3.12275 0.00043 -0.00070 0.00502 0.00452 -3.11823 D14 1.13168 0.00031 0.00279 0.00223 0.00530 1.13699 D15 -0.98032 0.00066 0.00551 -0.00032 0.00631 -0.97401 D16 -2.05233 -0.00239 -0.01978 -0.01839 -0.03827 -2.09059 D17 1.42199 0.00155 0.02673 0.02705 0.05287 1.47486 D18 -3.01962 -0.00360 0.00742 -0.05549 -0.04798 -3.06760 D19 -0.16016 -0.00310 -0.02188 -0.02864 -0.05036 -0.21052 D20 0.46905 0.00047 0.05580 -0.00771 0.04740 0.51645 D21 -2.95467 0.00098 0.02650 0.01914 0.04502 -2.90965 D22 -1.29290 0.00133 0.03689 -0.00858 0.02847 -1.26443 D23 1.56656 0.00183 0.00759 0.01827 0.02609 1.59265 D24 0.98386 -0.00024 0.00426 -0.01443 -0.00934 0.97452 D25 3.00099 0.00038 -0.00040 -0.01017 -0.01071 2.99029 D26 -1.15314 -0.00087 -0.00244 -0.01569 -0.01813 -1.17127 D27 3.10941 -0.00053 0.00189 -0.01508 -0.01356 3.09585 D28 -1.15665 0.00009 -0.00277 -0.01081 -0.01492 -1.17157 D29 0.97241 -0.00116 -0.00481 -0.01633 -0.02235 0.95006 D30 -2.13349 -0.00074 -0.00002 -0.02138 -0.02181 -2.15530 D31 1.29050 -0.00087 -0.03667 0.00051 -0.03625 1.25425 D32 -1.60184 -0.00063 -0.00782 -0.00062 -0.00848 -1.61032 D33 3.10437 0.00057 -0.00025 0.00253 0.00189 3.10626 D34 0.21203 0.00082 0.02860 0.00140 0.02966 0.24169 D35 -0.43036 -0.00070 -0.05045 0.00383 -0.04622 -0.47658 D36 2.96048 -0.00045 -0.02160 0.00271 -0.01845 2.94203 D37 -1.29310 0.00023 0.02891 0.00761 0.03678 -1.25632 D38 1.60215 -0.00028 0.00067 0.00635 0.00734 1.60949 D39 -1.27161 0.00110 0.02858 0.01709 0.04602 -1.22559 D40 1.62364 0.00060 0.00034 0.01583 0.01658 1.64021 D41 -3.11326 -0.00137 0.00283 -0.00065 0.00240 -3.11086 D42 -0.21801 -0.00188 -0.02541 -0.00192 -0.02705 -0.24506 D43 0.40343 0.00247 0.05114 0.02808 0.07820 0.48164 D44 -2.98450 0.00196 0.02290 0.02682 0.04876 -2.93574 Item Value Threshold Converged? Maximum Force 0.003585 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.110760 0.001800 NO RMS Displacement 0.020570 0.001200 NO Predicted change in Energy=-1.036989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783294 -0.268814 -2.346092 2 1 0 2.721511 -0.777757 -2.462820 3 1 0 1.824122 0.798024 -2.452301 4 6 0 -0.627040 -0.315107 -2.394721 5 1 0 -1.533135 -0.874776 -2.509842 6 1 0 -0.716833 0.742764 -2.548488 7 6 0 0.598258 -0.934185 -2.569784 8 1 0 0.620229 -2.008298 -2.624485 9 6 0 1.724684 -0.180952 -0.108534 10 1 0 2.636540 0.359376 0.064090 11 1 0 1.797523 -1.245862 -0.001531 12 6 0 -0.688156 -0.207047 -0.202537 13 1 0 -1.619796 0.317074 -0.096099 14 1 0 -0.758703 -1.272493 -0.098532 15 6 0 0.507540 0.442218 0.049818 16 1 0 0.490151 1.515327 0.123745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073732 0.000000 3 H 1.072888 1.813423 0.000000 4 C 2.411269 3.381047 2.692689 0.000000 5 H 3.375309 4.256012 3.751366 1.071210 0.000000 6 H 2.704605 3.760523 2.543375 1.072752 1.812258 7 C 1.377342 2.131693 2.125346 1.383929 2.133063 8 H 2.110931 2.440441 3.058504 2.115506 2.436184 9 C 2.240049 2.625358 2.541953 3.282569 4.106223 10 H 2.632798 2.772286 2.680421 4.141453 5.053162 11 H 2.540037 2.670360 3.191308 3.531595 4.186002 12 C 3.272111 4.130426 3.518970 2.195696 2.546273 13 H 4.121499 5.064284 4.200425 2.582417 2.693357 14 H 3.538453 4.236333 4.061804 2.491266 2.563658 15 C 2.805976 3.564177 2.849664 2.799390 3.528554 16 H 3.309904 4.114307 2.988313 3.307759 4.091706 6 7 8 9 10 6 H 0.000000 7 C 2.131214 0.000000 8 H 3.059714 1.075729 0.000000 9 C 3.573183 2.809618 3.299852 0.000000 10 H 4.268215 3.572841 4.110940 1.073887 0.000000 11 H 4.094338 2.851544 2.974427 1.072748 1.812470 12 C 2.531096 2.790600 3.289712 2.414812 3.383124 13 H 2.647785 3.550286 4.100952 3.381381 4.259559 14 H 3.172586 2.839522 2.970404 2.712706 3.770559 15 C 2.888012 2.960580 3.628998 1.376538 2.130658 16 H 3.032242 3.642375 4.470528 2.110779 2.438598 11 12 13 14 15 11 H 0.000000 12 C 2.701507 0.000000 13 H 3.758960 1.074237 0.000000 14 H 2.558204 1.072832 1.807820 0.000000 15 C 2.125160 1.383806 2.136004 2.136729 0.000000 16 H 3.057626 2.112212 2.436395 3.062839 1.075793 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 -1.071566 1.217755 0.262499 2 1 0 -1.338373 2.148336 -0.201970 3 1 0 -0.884719 1.269040 1.317746 4 6 0 -1.089174 -1.193405 0.247636 5 1 0 -1.336260 -2.107364 -0.253481 6 1 0 -0.948262 -1.273523 1.308071 7 6 0 -1.447001 0.022101 -0.308930 8 1 0 -1.791749 0.031137 -1.327880 9 6 0 1.106411 1.193299 -0.260605 10 1 0 1.403476 2.113650 0.206234 11 1 0 0.918881 1.255693 -1.314990 12 6 0 1.050670 -1.220811 -0.243683 13 1 0 1.311584 -2.144798 0.238145 14 1 0 0.862595 -1.301827 -1.296789 15 6 0 1.449127 -0.014256 0.304384 16 1 0 1.812023 -0.018438 1.317113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5667883 3.6245533 2.3167326 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3822128987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Optredundant_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 -0.000509 -0.000753 0.024137 Ang= -2.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724506. 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. SCF Done: E(RHF) = -231.614247080 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0022 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 -0.000779541 -0.000678176 0.007392634 2 1 0.000212263 0.000000031 0.000125924 3 1 0.000309461 -0.000075510 0.000481136 4 6 -0.000977177 0.001194105 0.017772267 5 1 -0.001735001 -0.000542223 -0.003808379 6 1 -0.000179367 0.000176060 0.000488130 7 6 0.002353428 0.000808767 0.002137829 8 1 0.000084598 -0.000148987 -0.000106953 9 6 -0.000359140 -0.000080531 -0.008264034 10 1 0.000112119 0.000102585 -0.000257376 11 1 0.000209834 0.000025565 -0.000686198 12 6 -0.002023855 -0.001298833 -0.017365265 13 1 0.000244625 0.000319906 0.001219977 14 1 0.001050575 0.000064184 0.001859182 15 6 0.001199331 -0.000000398 -0.001316839 16 1 0.000277847 0.000133456 0.000327966 ------------------------------------------------------------------- Cartesian Forces: Max 0.017772267 RMS 0.004054884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011446716 RMS 0.001861396 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.28D-03 DEPred=-1.04D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 1.4270D+00 8.6200D-01 Trust test= 1.23D+00 RLast= 2.87D-01 DXMaxT set to 8.62D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00957 0.01576 0.02099 0.02281 0.02329 Eigenvalues --- 0.03510 0.04635 0.04868 0.05065 0.05754 Eigenvalues --- 0.06228 0.06483 0.06622 0.07218 0.07700 Eigenvalues --- 0.07951 0.08007 0.08272 0.09062 0.10208 Eigenvalues --- 0.11039 0.13048 0.13505 0.15380 0.15478 Eigenvalues --- 0.20587 0.34001 0.34739 0.36537 0.36541 Eigenvalues --- 0.36741 0.36745 0.36842 0.36947 0.36947 Eigenvalues --- 0.36985 0.42850 0.45312 0.47521 0.52503 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.80017932D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28994 -0.28994 Iteration 1 RMS(Cart)= 0.00928960 RMS(Int)= 0.00020902 Iteration 2 RMS(Cart)= 0.00011610 RMS(Int)= 0.00016245 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016245 Iteration 1 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02906 0.00017 0.00001 0.00058 0.00059 2.02965 R2 2.02747 -0.00011 0.00113 -0.00107 0.00006 2.02752 R3 2.60280 -0.00097 -0.00016 -0.00317 -0.00328 2.59952 R4 4.23308 -0.01070 0.00000 0.00000 0.00000 4.23308 R5 2.02429 0.00253 0.00119 0.00353 0.00485 2.02915 R6 2.02721 0.00012 0.00126 -0.00036 0.00090 2.02811 R7 2.61525 0.00210 0.00020 0.00456 0.00473 2.61998 R8 4.14926 -0.01145 0.00000 0.00000 -0.00001 4.14926 R9 4.81176 -0.00236 0.03370 0.02996 0.06337 4.87513 R10 4.84461 -0.00003 0.04532 0.04841 0.09398 4.93859 R11 2.03283 0.00016 0.00041 0.00032 0.00073 2.03356 R12 2.02935 0.00011 0.00006 0.00032 0.00038 2.02973 R13 2.02720 -0.00008 0.00107 -0.00096 0.00012 2.02732 R14 2.60128 -0.00027 0.00103 -0.00130 -0.00024 2.60104 R15 2.03001 0.00006 -0.00014 0.00028 0.00015 2.03016 R16 2.02736 0.00052 0.00129 -0.00012 0.00103 2.02839 R17 2.61501 0.00137 -0.00030 0.00371 0.00336 2.61837 R18 2.03295 0.00015 0.00053 0.00024 0.00077 2.03372 A1 2.01231 -0.00011 -0.00333 0.00033 -0.00304 2.00927 A2 2.10036 0.00019 -0.00114 0.00156 0.00031 2.10067 A3 1.72141 0.00030 0.00435 -0.00157 0.00282 1.72423 A4 2.09096 0.00008 0.00069 0.00340 0.00407 2.09503 A5 1.63171 -0.00067 0.00112 -0.00532 -0.00423 1.62749 A6 1.73013 -0.00002 0.00378 -0.00562 -0.00185 1.72828 A7 2.01419 0.00004 -0.00285 -0.00216 -0.00566 2.00854 A8 2.09624 -0.00120 -0.00385 -0.00193 -0.00648 2.08976 A9 2.09106 0.00022 -0.00256 0.00185 -0.00101 2.09005 A10 1.66318 -0.00096 0.00460 -0.00757 -0.00305 1.66013 A11 1.74462 -0.00062 0.00121 -0.00326 -0.00205 1.74257 A12 1.29164 -0.00386 -0.01429 -0.01474 -0.02912 1.26251 A13 2.12365 0.00131 0.00252 0.00760 0.01007 2.13372 A14 2.06354 -0.00034 -0.00060 -0.00292 -0.00352 2.06001 A15 2.06142 -0.00074 -0.00206 -0.00184 -0.00391 2.05751 A16 1.72955 -0.00016 0.00806 -0.00615 0.00198 1.73153 A17 1.62975 -0.00020 0.00096 -0.00751 -0.00655 1.62320 A18 1.72723 -0.00028 0.00328 -0.00026 0.00300 1.73023 A19 2.01063 -0.00004 -0.00148 0.00056 -0.00102 2.00961 A20 2.09962 0.00020 -0.00247 0.00099 -0.00165 2.09798 A21 2.09204 0.00010 -0.00099 0.00428 0.00326 2.09531 A22 1.71841 0.00020 0.00419 0.00618 0.01036 1.72876 A23 1.62056 0.00151 0.00689 0.00849 0.01534 1.63590 A24 1.75291 0.00014 0.00801 -0.00628 0.00176 1.75467 A25 1.50067 0.00021 0.00684 0.00746 0.01448 1.51515 A26 2.18343 0.00071 0.00415 -0.00914 -0.00532 2.17812 A27 2.00194 0.00040 -0.00203 0.00158 -0.00095 2.00099 A28 2.09714 0.00008 -0.00085 -0.00133 -0.00248 2.09467 A29 2.10029 -0.00127 -0.00477 -0.00358 -0.00862 2.09167 A30 2.13014 -0.00007 0.00053 0.00288 0.00332 2.13345 A31 2.06437 -0.00020 -0.00310 -0.00188 -0.00498 2.05939 A32 2.05622 0.00039 0.00073 0.00144 0.00215 2.05837 D1 3.11256 0.00013 0.00313 -0.00289 0.00019 3.11275 D2 0.25581 -0.00064 0.00405 -0.01398 -0.00994 0.24587 D3 -0.46642 0.00051 -0.00796 0.01097 0.00298 -0.46344 D4 2.96001 -0.00027 -0.00704 -0.00012 -0.00715 2.95286 D5 1.26821 -0.00028 -0.00420 0.00215 -0.00211 1.26611 D6 -1.58854 -0.00105 -0.00328 -0.00893 -0.01223 -1.60077 D7 1.02148 -0.00009 0.00028 0.00625 0.00649 1.02797 D8 -1.00649 0.00001 0.00051 0.00813 0.00861 -0.99788 D9 -3.11748 0.00000 0.00080 0.00543 0.00622 -3.11126 D10 -1.00744 0.00012 0.00287 0.00720 0.01004 -0.99739 D11 -3.03540 0.00022 0.00309 0.00907 0.01216 -3.02324 D12 1.13679 0.00020 0.00339 0.00637 0.00977 1.14656 D13 -3.11823 0.00019 0.00131 0.00584 0.00711 -3.11112 D14 1.13699 0.00029 0.00154 0.00771 0.00923 1.14621 D15 -0.97401 0.00028 0.00183 0.00501 0.00684 -0.96717 D16 -2.09059 -0.00130 -0.01110 0.00232 -0.00888 -2.09948 D17 1.47486 0.00095 0.01533 0.00735 0.02218 1.49704 D18 -3.06760 -0.00348 -0.01391 -0.02363 -0.03743 -3.10503 D19 -0.21052 -0.00265 -0.01460 -0.01272 -0.02726 -0.23778 D20 0.51645 -0.00107 0.01374 -0.01736 -0.00371 0.51274 D21 -2.90965 -0.00023 0.01305 -0.00646 0.00646 -2.90319 D22 -1.26443 0.00040 0.00825 -0.00687 0.00150 -1.26294 D23 1.59265 0.00123 0.00756 0.00403 0.01167 1.60432 D24 0.97452 -0.00042 -0.00271 -0.00161 -0.00421 0.97031 D25 2.99029 0.00029 -0.00310 0.00238 -0.00071 2.98958 D26 -1.17127 -0.00062 -0.00526 -0.00030 -0.00543 -1.17670 D27 3.09585 -0.00059 -0.00393 -0.00239 -0.00648 3.08936 D28 -1.17157 0.00013 -0.00433 0.00161 -0.00299 -1.17456 D29 0.95006 -0.00078 -0.00648 -0.00107 -0.00771 0.94235 D30 -2.15530 -0.00062 -0.00632 -0.00036 -0.00666 -2.16197 D31 1.25425 0.00042 -0.01051 0.00646 -0.00410 1.25015 D32 -1.61032 -0.00013 -0.00246 -0.00394 -0.00643 -1.61675 D33 3.10626 0.00012 0.00055 -0.00078 -0.00030 3.10596 D34 0.24169 -0.00043 0.00860 -0.01119 -0.00263 0.23906 D35 -0.47658 0.00080 -0.01340 0.01440 0.00100 -0.47559 D36 2.94203 0.00025 -0.00535 0.00400 -0.00133 2.94070 D37 -1.25632 -0.00085 0.01067 -0.00676 0.00406 -1.25226 D38 1.60949 -0.00039 0.00213 0.00310 0.00531 1.61479 D39 -1.22559 -0.00023 0.01334 -0.00746 0.00594 -1.21965 D40 1.64021 0.00023 0.00481 0.00239 0.00719 1.64740 D41 -3.11086 -0.00121 0.00070 -0.00963 -0.00875 -3.11962 D42 -0.24506 -0.00076 -0.00784 0.00023 -0.00750 -0.25256 D43 0.48164 0.00068 0.02267 -0.00157 0.02092 0.50256 D44 -2.93574 0.00114 0.01414 0.00828 0.02217 -2.91357 Item Value Threshold Converged? Maximum Force 0.001839 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.065996 0.001800 NO RMS Displacement 0.009300 0.001200 NO Predicted change in Energy=-2.091836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785281 -0.271560 -2.346519 2 1 0 2.721510 -0.784530 -2.464440 3 1 0 1.834115 0.795201 -2.450398 4 6 0 -0.632515 -0.317283 -2.393849 5 1 0 -1.534344 -0.880248 -2.544766 6 1 0 -0.725962 0.740967 -2.546157 7 6 0 0.598462 -0.931229 -2.566955 8 1 0 0.620893 -2.005304 -2.629286 9 6 0 1.725261 -0.178597 -0.109203 10 1 0 2.635482 0.364445 0.064762 11 1 0 1.803200 -1.243641 -0.006598 12 6 0 -0.691287 -0.205633 -0.201785 13 1 0 -1.621141 0.319429 -0.084176 14 1 0 -0.759546 -1.269832 -0.079464 15 6 0 0.507218 0.442029 0.051117 16 1 0 0.493563 1.515276 0.129604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074042 0.000000 3 H 1.072919 1.811965 0.000000 4 C 2.418692 3.387150 2.706489 0.000000 5 H 3.380786 4.257688 3.763316 1.073779 0.000000 6 H 2.715033 3.770792 2.562441 1.073230 1.811580 7 C 1.375607 2.130578 2.126261 1.386434 2.133530 8 H 2.107516 2.435170 3.057243 2.115627 2.432682 9 C 2.240050 2.628081 2.537977 3.286023 4.129080 10 H 2.634695 2.779282 2.674653 4.146001 5.074086 11 H 2.533869 2.663656 3.182765 3.534094 4.208748 12 C 3.276831 4.135446 3.526413 2.195692 2.579808 13 H 4.131728 5.073756 4.214755 2.591789 2.738843 14 H 3.551370 4.247514 4.075876 2.505966 2.613389 15 C 2.809148 3.568691 2.853588 2.802392 3.557387 16 H 3.315494 4.120912 2.995329 3.315741 4.123493 6 7 8 9 10 6 H 0.000000 7 C 2.133253 0.000000 8 H 3.059890 1.076115 0.000000 9 C 3.576707 2.806542 3.302621 0.000000 10 H 4.272934 3.571297 4.114872 1.074086 0.000000 11 H 4.096912 2.846828 2.975983 1.072810 1.812105 12 C 2.528504 2.789977 3.294448 2.418472 3.385769 13 H 2.653373 3.557383 4.112017 3.383350 4.259466 14 H 3.182611 2.854199 2.991341 2.714027 3.770660 15 C 2.890662 2.957780 3.631379 1.376410 2.129721 16 H 3.040804 3.642502 4.474614 2.107916 2.432372 11 12 13 14 15 11 H 0.000000 12 C 2.708879 0.000000 13 H 3.765013 1.074314 0.000000 14 H 2.563915 1.073378 1.807794 0.000000 15 C 2.127059 1.385583 2.136176 2.133590 0.000000 16 H 3.057012 2.115471 2.438796 3.061179 1.076200 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 -1.072482 1.220931 0.260649 2 1 0 -1.341315 2.149609 -0.207168 3 1 0 -0.882818 1.280143 1.315010 4 6 0 -1.089850 -1.197655 0.246021 5 1 0 -1.373162 -2.107760 -0.248391 6 1 0 -0.946705 -1.281486 1.306353 7 6 0 -1.444217 0.023810 -0.305929 8 1 0 -1.796977 0.033391 -1.322538 9 6 0 1.106312 1.193967 -0.258921 10 1 0 1.406232 2.112572 0.209986 11 1 0 0.913760 1.261508 -1.312146 12 6 0 1.050475 -1.223809 -0.243253 13 1 0 1.322192 -2.145984 0.236242 14 1 0 0.879578 -1.302151 -1.300039 15 6 0 1.449979 -0.014674 0.302849 16 1 0 1.817910 -0.015258 1.314202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5546469 3.6228373 2.3107844 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1999285320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Optredundant_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 -0.000135 0.000195 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724506. 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. SCF Done: E(RHF) = -231.614523499 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0022 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 -0.000962515 0.000480128 0.006895763 2 1 -0.000108788 -0.000191275 0.000336014 3 1 -0.000076684 -0.000104186 0.000496575 4 6 -0.000633588 0.001229677 0.017326366 5 1 -0.000311998 0.000202555 -0.001369718 6 1 0.000127453 -0.000012258 0.000504538 7 6 0.001673306 -0.000318382 0.000961231 8 1 -0.000043148 -0.000016281 -0.000033127 9 6 -0.001295038 -0.000226969 -0.006695699 10 1 0.000041616 0.000052128 -0.000468955 11 1 -0.000029195 0.000104964 -0.000602478 12 6 -0.001530184 -0.002415366 -0.016955609 13 1 0.000243995 0.000324435 0.000635683 14 1 0.000596993 0.000188751 0.000592400 15 6 0.002460355 0.000775985 -0.001649517 16 1 -0.000152579 -0.000073907 0.000026535 ------------------------------------------------------------------- Cartesian Forces: Max 0.017326366 RMS 0.003848457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011271547 RMS 0.001754354 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -2.76D-04 DEPred=-2.09D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.4497D+00 4.2620D-01 Trust test= 1.32D+00 RLast= 1.42D-01 DXMaxT set to 8.62D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00939 0.01192 0.02087 0.02279 0.02326 Eigenvalues --- 0.03512 0.04706 0.04727 0.05096 0.05758 Eigenvalues --- 0.06217 0.06507 0.06763 0.07209 0.07571 Eigenvalues --- 0.07900 0.08024 0.08300 0.09083 0.10211 Eigenvalues --- 0.10930 0.12948 0.13946 0.15487 0.15544 Eigenvalues --- 0.20828 0.33723 0.34714 0.36538 0.36550 Eigenvalues --- 0.36740 0.36745 0.36885 0.36947 0.36951 Eigenvalues --- 0.36984 0.42824 0.44780 0.47751 0.53038 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.76585408D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71563 -0.86386 0.14823 Iteration 1 RMS(Cart)= 0.00703786 RMS(Int)= 0.00008276 Iteration 2 RMS(Cart)= 0.00005606 RMS(Int)= 0.00005519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005519 Iteration 1 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02965 -0.00004 0.00041 -0.00055 -0.00013 2.02951 R2 2.02752 -0.00016 -0.00054 0.00016 -0.00038 2.02715 R3 2.59952 -0.00103 -0.00227 -0.00238 -0.00465 2.59487 R4 4.23308 -0.00973 0.00000 0.00000 0.00000 4.23308 R5 2.02915 0.00173 0.00286 -0.00120 0.00167 2.03082 R6 2.02811 -0.00009 0.00000 0.00005 0.00005 2.02816 R7 2.61998 0.00087 0.00328 -0.00054 0.00276 2.62275 R8 4.14926 -0.01127 0.00000 0.00000 0.00001 4.14926 R9 4.87513 -0.00335 0.02812 0.00787 0.03601 4.91114 R10 4.93859 -0.00102 0.04408 0.02309 0.06712 5.00571 R11 2.03356 0.00002 0.00031 0.00000 0.00032 2.03388 R12 2.02973 -0.00001 0.00024 -0.00028 -0.00003 2.02969 R13 2.02732 -0.00016 -0.00046 0.00001 -0.00045 2.02687 R14 2.60104 -0.00158 -0.00070 -0.00424 -0.00496 2.59608 R15 2.03016 0.00002 0.00017 -0.00017 0.00000 2.03016 R16 2.02839 0.00051 0.00008 -0.00005 0.00005 2.02844 R17 2.61837 0.00105 0.00256 0.00144 0.00400 2.62237 R18 2.03372 -0.00007 0.00028 -0.00032 -0.00004 2.03368 A1 2.00927 0.00015 -0.00047 0.00202 0.00154 2.01082 A2 2.10067 -0.00018 0.00081 -0.00168 -0.00085 2.09983 A3 1.72423 0.00008 -0.00021 -0.00167 -0.00190 1.72233 A4 2.09503 0.00016 0.00256 0.00097 0.00351 2.09854 A5 1.62749 -0.00081 -0.00360 -0.00330 -0.00687 1.62061 A6 1.72828 0.00039 -0.00326 0.00179 -0.00143 1.72685 A7 2.00854 0.00009 -0.00259 0.00013 -0.00218 2.00636 A8 2.08976 -0.00131 -0.00267 0.00025 -0.00229 2.08747 A9 2.09005 0.00024 0.00059 -0.00303 -0.00235 2.08770 A10 1.66013 -0.00101 -0.00454 -0.00078 -0.00536 1.65477 A11 1.74257 -0.00027 -0.00208 0.00157 -0.00050 1.74207 A12 1.26251 -0.00336 -0.01354 -0.00666 -0.02018 1.24233 A13 2.13372 0.00027 0.00592 -0.00558 0.00036 2.13408 A14 2.06001 0.00023 -0.00222 0.00422 0.00196 2.06197 A15 2.05751 -0.00036 -0.00175 0.00146 -0.00033 2.05717 A16 1.73153 -0.00013 -0.00270 -0.00233 -0.00506 1.72648 A17 1.62320 -0.00002 -0.00518 -0.00248 -0.00765 1.61555 A18 1.73023 -0.00060 0.00046 0.00016 0.00062 1.73085 A19 2.00961 0.00001 0.00003 0.00137 0.00139 2.01100 A20 2.09798 0.00010 0.00008 0.00067 0.00082 2.09880 A21 2.09531 0.00021 0.00284 -0.00011 0.00273 2.09804 A22 1.72876 -0.00012 0.00527 0.00418 0.00941 1.73818 A23 1.63590 0.00137 0.00746 0.00426 0.01171 1.64761 A24 1.75467 0.00018 -0.00284 -0.00256 -0.00536 1.74930 A25 1.51515 -0.00006 0.00686 0.00230 0.00918 1.52433 A26 2.17812 0.00062 -0.00592 -0.00359 -0.00949 2.16863 A27 2.00099 0.00038 0.00036 0.00182 0.00213 2.00312 A28 2.09467 -0.00019 -0.00134 -0.00306 -0.00429 2.09038 A29 2.09167 -0.00083 -0.00373 -0.00124 -0.00482 2.08685 A30 2.13345 -0.00012 0.00210 -0.00359 -0.00146 2.13199 A31 2.05939 0.00031 -0.00198 0.00403 0.00204 2.06143 A32 2.05837 -0.00009 0.00117 0.00002 0.00119 2.05956 D1 3.11275 -0.00009 -0.00147 -0.00337 -0.00481 3.10794 D2 0.24587 -0.00060 -0.00918 -0.00410 -0.01328 0.23259 D3 -0.46344 0.00030 0.00620 0.00060 0.00682 -0.45662 D4 2.95286 -0.00021 -0.00151 -0.00014 -0.00165 2.95121 D5 1.26611 -0.00038 0.00064 -0.00197 -0.00131 1.26480 D6 -1.60077 -0.00089 -0.00708 -0.00270 -0.00978 -1.61055 D7 1.02797 0.00000 0.00450 -0.00100 0.00354 1.03152 D8 -0.99788 0.00001 0.00590 -0.00157 0.00433 -0.99354 D9 -3.11126 -0.00011 0.00404 -0.00094 0.00310 -3.10816 D10 -0.99739 0.00000 0.00572 -0.00217 0.00358 -0.99381 D11 -3.02324 0.00001 0.00712 -0.00274 0.00437 -3.01887 D12 1.14656 -0.00011 0.00526 -0.00211 0.00314 1.14970 D13 -3.11112 -0.00005 0.00442 -0.00274 0.00170 -3.10942 D14 1.14621 -0.00004 0.00582 -0.00331 0.00249 1.14870 D15 -0.96717 -0.00016 0.00396 -0.00267 0.00126 -0.96591 D16 -2.09948 -0.00114 -0.00068 -0.00313 -0.00386 -2.10334 D17 1.49704 0.00099 0.00804 0.00365 0.01177 1.50881 D18 -3.10503 -0.00310 -0.01967 -0.00813 -0.02787 -3.13290 D19 -0.23778 -0.00250 -0.01204 -0.00698 -0.01908 -0.25686 D20 0.51274 -0.00081 -0.00968 -0.00190 -0.01155 0.50119 D21 -2.90319 -0.00021 -0.00205 -0.00075 -0.00276 -2.90595 D22 -1.26294 0.00049 -0.00315 -0.00105 -0.00419 -1.26713 D23 1.60432 0.00108 0.00448 0.00010 0.00460 1.60892 D24 0.97031 -0.00032 -0.00163 0.00720 0.00544 0.97575 D25 2.98958 0.00034 0.00108 0.01056 0.01166 3.00124 D26 -1.17670 -0.00014 -0.00120 0.00989 0.00863 -1.16806 D27 3.08936 -0.00039 -0.00263 0.00418 0.00153 3.09089 D28 -1.17456 0.00026 0.00008 0.00755 0.00775 -1.16681 D29 0.94235 -0.00021 -0.00220 0.00687 0.00473 0.94708 D30 -2.16197 -0.00055 -0.00154 0.00760 0.00622 -2.15575 D31 1.25015 0.00036 0.00244 0.00221 0.00466 1.25481 D32 -1.61675 -0.00004 -0.00334 0.00022 -0.00310 -1.61985 D33 3.10596 -0.00016 -0.00050 -0.00027 -0.00075 3.10521 D34 0.23906 -0.00056 -0.00628 -0.00226 -0.00851 0.23055 D35 -0.47559 0.00070 0.00757 0.00507 0.01264 -0.46295 D36 2.94070 0.00030 0.00178 0.00308 0.00488 2.94558 D37 -1.25226 -0.00101 -0.00255 -0.00395 -0.00656 -1.25882 D38 1.61479 -0.00055 0.00271 -0.00136 0.00132 1.61611 D39 -1.21965 -0.00065 -0.00257 -0.00866 -0.01125 -1.23090 D40 1.64740 -0.00019 0.00269 -0.00607 -0.00337 1.64403 D41 -3.11962 -0.00091 -0.00662 -0.00619 -0.01284 -3.13246 D42 -0.25256 -0.00045 -0.00136 -0.00360 -0.00497 -0.25753 D43 0.50256 0.00048 0.00338 -0.00083 0.00263 0.50519 D44 -2.91357 0.00094 0.00864 0.00176 0.01050 -2.90307 Item Value Threshold Converged? Maximum Force 0.001329 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.042268 0.001800 NO RMS Displacement 0.007046 0.001200 NO Predicted change in Energy=-7.142344D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785018 -0.274569 -2.347068 2 1 0 2.720074 -0.790575 -2.460305 3 1 0 1.836900 0.792276 -2.446450 4 6 0 -0.632256 -0.316824 -2.392307 5 1 0 -1.533822 -0.874957 -2.567133 6 1 0 -0.720456 0.742939 -2.537226 7 6 0 0.599588 -0.932506 -2.564806 8 1 0 0.620113 -2.006437 -2.632892 9 6 0 1.722328 -0.175291 -0.110097 10 1 0 2.632859 0.369033 0.058027 11 1 0 1.801939 -1.240446 -0.012542 12 6 0 -0.692819 -0.208594 -0.200117 13 1 0 -1.621842 0.315578 -0.072395 14 1 0 -0.754360 -1.271910 -0.066820 15 6 0 0.506381 0.444303 0.047574 16 1 0 0.490545 1.517472 0.126443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073971 0.000000 3 H 1.072719 1.812624 0.000000 4 C 2.418066 3.386322 2.707353 0.000000 5 H 3.379881 4.256074 3.762445 1.074662 0.000000 6 H 2.710883 3.767603 2.559442 1.073256 1.811090 7 C 1.373148 2.127799 2.125987 1.387897 2.134187 8 H 2.106672 2.432683 3.057470 2.116861 2.433928 9 C 2.240049 2.626319 2.531374 3.282160 4.138728 10 H 2.630121 2.773859 2.661783 4.139506 5.079391 11 H 2.526503 2.652716 3.171291 3.527274 4.217442 12 C 3.279241 4.134609 3.528062 2.195695 2.598864 13 H 4.138732 5.077197 4.222117 2.600232 2.765654 14 H 3.555652 4.246428 4.078986 2.516940 2.648905 15 C 2.808202 3.565785 2.848073 2.798004 3.569253 16 H 3.317428 4.121789 2.993052 3.312012 4.132448 6 7 8 9 10 6 H 0.000000 7 C 2.133165 0.000000 8 H 3.060286 1.076283 0.000000 9 C 3.563888 2.803482 3.306428 0.000000 10 H 4.256744 3.564751 4.115222 1.074068 0.000000 11 H 4.082931 2.838049 2.974843 1.072572 1.812687 12 C 2.523541 2.790361 3.297639 2.417053 3.385325 13 H 2.659046 3.564348 4.119983 3.380214 4.257035 14 H 3.188051 2.861521 3.002238 2.708953 3.765838 15 C 2.876717 2.954457 3.633725 1.373785 2.127836 16 H 3.026807 3.641030 4.477572 2.106819 2.431688 11 12 13 14 15 11 H 0.000000 12 C 2.706237 0.000000 13 H 3.761259 1.074315 0.000000 14 H 2.557068 1.073404 1.809053 0.000000 15 C 2.126139 1.387697 2.135484 2.132590 0.000000 16 H 3.056989 2.118087 2.438496 3.060684 1.076179 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 -1.084787 1.211259 0.258528 2 1 0 -1.359084 2.135972 -0.213787 3 1 0 -0.890115 1.276114 1.311440 4 6 0 -1.076815 -1.206772 0.248342 5 1 0 -1.373966 -2.120028 -0.233906 6 1 0 -0.924214 -1.283098 1.307949 7 6 0 -1.443077 0.011826 -0.305850 8 1 0 -1.802606 0.015392 -1.320301 9 6 0 1.094987 1.201535 -0.257529 10 1 0 1.381685 2.123401 0.213204 11 1 0 0.895592 1.268106 -1.309300 12 6 0 1.062290 -1.215273 -0.246870 13 1 0 1.352590 -2.133505 0.229292 14 1 0 0.901446 -1.288953 -1.305594 15 6 0 1.447646 -0.001458 0.304363 16 1 0 1.817213 -0.000099 1.315096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5580216 3.6245866 2.3126941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2579324946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Optredundant_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000202 -0.000257 -0.004569 Ang= 0.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724506. 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. SCF Done: E(RHF) = -231.614626692 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0022 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 -0.000155501 0.000510452 0.006523791 2 1 0.000056717 -0.000023056 0.000220755 3 1 -0.000163303 -0.000149751 0.000218432 4 6 -0.001128715 0.001162023 0.017846888 5 1 0.000059004 0.000405908 -0.000051488 6 1 0.000113556 -0.000049107 0.000075689 7 6 0.000705570 -0.000506966 -0.000055608 8 1 0.000006085 0.000145149 0.000023366 9 6 -0.000079581 -0.000224911 -0.006068848 10 1 0.000091125 -0.000068947 -0.000296124 11 1 -0.000079905 0.000089099 -0.000185161 12 6 -0.000754780 -0.001854340 -0.017482371 13 1 -0.000005790 0.000045555 0.000090892 14 1 0.000219411 0.000138960 0.000065770 15 6 0.001282531 0.000482608 -0.000749048 16 1 -0.000166426 -0.000102673 -0.000176934 ------------------------------------------------------------------- Cartesian Forces: Max 0.017846888 RMS 0.003857812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011364015 RMS 0.001673028 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.03D-04 DEPred=-7.14D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 1.4497D+00 3.0045D-01 Trust test= 1.44D+00 RLast= 1.00D-01 DXMaxT set to 8.62D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00841 0.01188 0.02097 0.02288 0.02320 Eigenvalues --- 0.03499 0.03982 0.04727 0.05100 0.05741 Eigenvalues --- 0.06095 0.06511 0.06883 0.07207 0.07529 Eigenvalues --- 0.07908 0.08030 0.08320 0.09061 0.10220 Eigenvalues --- 0.10890 0.12760 0.13722 0.15515 0.15567 Eigenvalues --- 0.21118 0.33620 0.34665 0.36543 0.36580 Eigenvalues --- 0.36737 0.36747 0.36860 0.36948 0.36950 Eigenvalues --- 0.36986 0.42277 0.42902 0.47718 0.53444 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.57338681D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37861 -0.37121 -0.08189 0.07450 Iteration 1 RMS(Cart)= 0.00441711 RMS(Int)= 0.00005609 Iteration 2 RMS(Cart)= 0.00001521 RMS(Int)= 0.00005394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005394 Iteration 1 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02951 0.00004 -0.00005 0.00012 0.00007 2.02958 R2 2.02715 -0.00018 -0.00043 -0.00022 -0.00065 2.02650 R3 2.59487 0.00001 -0.00174 0.00054 -0.00121 2.59366 R4 4.23308 -0.00829 0.00000 0.00000 0.00000 4.23308 R5 2.03082 0.00161 0.00036 -0.00069 -0.00036 2.03046 R6 2.02816 -0.00007 -0.00030 0.00013 -0.00017 2.02799 R7 2.62275 0.00098 0.00103 0.00136 0.00240 2.62515 R8 4.14926 -0.01136 0.00000 0.00000 0.00000 4.14926 R9 4.91114 -0.00385 0.00544 -0.00056 0.00497 4.91611 R10 5.00571 -0.00160 0.01446 0.00715 0.02153 5.02724 R11 2.03388 -0.00015 0.00002 -0.00047 -0.00045 2.03343 R12 2.02969 0.00000 -0.00003 -0.00004 -0.00006 2.02963 R13 2.02687 -0.00011 -0.00045 0.00000 -0.00044 2.02642 R14 2.59608 -0.00057 -0.00215 0.00002 -0.00214 2.59393 R15 2.03016 0.00004 0.00004 0.00004 0.00008 2.03024 R16 2.02844 0.00062 -0.00031 -0.00009 -0.00035 2.02809 R17 2.62237 0.00085 0.00161 0.00144 0.00306 2.62543 R18 2.03368 -0.00011 -0.00015 -0.00024 -0.00038 2.03330 A1 2.01082 0.00009 0.00142 -0.00012 0.00127 2.01209 A2 2.09983 0.00000 -0.00003 0.00153 0.00151 2.10134 A3 1.72233 0.00008 -0.00182 -0.00065 -0.00248 1.71985 A4 2.09854 -0.00004 0.00118 -0.00145 -0.00029 2.09824 A5 1.62061 -0.00059 -0.00292 -0.00137 -0.00428 1.61633 A6 1.72685 0.00036 -0.00153 0.00190 0.00039 1.72724 A7 2.00636 0.00006 -0.00013 -0.00070 -0.00060 2.00575 A8 2.08747 -0.00127 0.00007 0.00144 0.00175 2.08922 A9 2.08770 0.00015 -0.00024 -0.00183 -0.00198 2.08571 A10 1.65477 -0.00086 -0.00323 0.00194 -0.00127 1.65350 A11 1.74207 -0.00017 -0.00052 0.00040 -0.00013 1.74194 A12 1.24233 -0.00315 -0.00418 -0.00134 -0.00550 1.23684 A13 2.13408 0.00027 -0.00043 -0.00070 -0.00114 2.13294 A14 2.06197 0.00011 0.00087 0.00025 0.00111 2.06309 A15 2.05717 -0.00029 0.00037 0.00007 0.00044 2.05761 A16 1.72648 0.00015 -0.00397 -0.00112 -0.00510 1.72138 A17 1.61555 0.00031 -0.00319 0.00033 -0.00285 1.61270 A18 1.73085 -0.00099 -0.00059 -0.00019 -0.00079 1.73006 A19 2.01100 -0.00006 0.00090 -0.00006 0.00079 2.01179 A20 2.09880 0.00023 0.00093 0.00152 0.00248 2.10128 A21 2.09804 0.00007 0.00131 -0.00109 0.00020 2.09823 A22 1.73818 -0.00055 0.00256 0.00077 0.00331 1.74149 A23 1.64761 0.00130 0.00278 0.00217 0.00495 1.65256 A24 1.74930 0.00053 -0.00408 -0.00147 -0.00555 1.74375 A25 1.52433 -0.00053 0.00182 -0.00084 0.00093 1.52526 A26 2.16863 0.00097 -0.00470 -0.00144 -0.00608 2.16255 A27 2.00312 0.00022 0.00132 0.00013 0.00157 2.00469 A28 2.09038 0.00002 -0.00142 0.00043 -0.00089 2.08949 A29 2.08685 -0.00085 -0.00067 -0.00121 -0.00176 2.08508 A30 2.13199 0.00014 -0.00067 0.00068 0.00000 2.13199 A31 2.06143 0.00021 0.00153 0.00039 0.00193 2.06336 A32 2.05956 -0.00028 0.00028 -0.00132 -0.00103 2.05853 D1 3.10794 -0.00006 -0.00262 -0.00189 -0.00450 3.10344 D2 0.23259 -0.00042 -0.00614 -0.00023 -0.00638 0.22621 D3 -0.45662 0.00010 0.00465 -0.00202 0.00264 -0.45398 D4 2.95121 -0.00026 0.00113 -0.00037 0.00076 2.95197 D5 1.26480 -0.00039 0.00057 -0.00284 -0.00226 1.26254 D6 -1.61055 -0.00075 -0.00295 -0.00119 -0.00414 -1.61469 D7 1.03152 -0.00008 0.00132 -0.00032 0.00103 1.03254 D8 -0.99354 -0.00009 0.00157 -0.00018 0.00140 -0.99214 D9 -3.10816 -0.00008 0.00102 0.00090 0.00193 -3.10623 D10 -0.99381 -0.00007 0.00069 0.00016 0.00087 -0.99295 D11 -3.01887 -0.00008 0.00095 0.00030 0.00124 -3.01764 D12 1.14970 -0.00007 0.00039 0.00138 0.00177 1.15146 D13 -3.10942 0.00004 0.00036 0.00164 0.00202 -3.10740 D14 1.14870 0.00003 0.00062 0.00178 0.00239 1.15110 D15 -0.96591 0.00005 0.00006 0.00286 0.00292 -0.96299 D16 -2.10334 -0.00126 0.00132 -0.00290 -0.00154 -2.10488 D17 1.50881 0.00096 0.00068 -0.00001 0.00084 1.50965 D18 -3.13290 -0.00284 -0.00726 -0.00027 -0.00757 -3.14047 D19 -0.25686 -0.00242 -0.00367 -0.00189 -0.00559 -0.26245 D20 0.50119 -0.00047 -0.00793 0.00240 -0.00550 0.49568 D21 -2.90595 -0.00005 -0.00435 0.00078 -0.00353 -2.90948 D22 -1.26713 0.00062 -0.00370 0.00038 -0.00335 -1.27047 D23 1.60892 0.00103 -0.00011 -0.00124 -0.00137 1.60755 D24 0.97575 -0.00018 0.00272 0.00431 0.00695 0.98271 D25 3.00124 0.00025 0.00521 0.00506 0.01027 3.01151 D26 -1.16806 -0.00020 0.00458 0.00407 0.00860 -1.15946 D27 3.09089 -0.00028 0.00154 0.00299 0.00456 3.09545 D28 -1.16681 0.00015 0.00402 0.00374 0.00787 -1.15893 D29 0.94708 -0.00029 0.00340 0.00275 0.00620 0.95328 D30 -2.15575 -0.00058 0.00393 0.00432 0.00828 -2.14746 D31 1.25481 0.00019 0.00443 -0.00025 0.00419 1.25900 D32 -1.61985 -0.00006 -0.00059 0.00102 0.00043 -1.61942 D33 3.10521 -0.00020 -0.00043 -0.00122 -0.00164 3.10356 D34 0.23055 -0.00044 -0.00545 0.00005 -0.00540 0.22515 D35 -0.46295 0.00042 0.00824 -0.00025 0.00799 -0.45495 D36 2.94558 0.00017 0.00321 0.00102 0.00424 2.94981 D37 -1.25882 -0.00105 -0.00519 -0.00232 -0.00758 -1.26640 D38 1.61611 -0.00073 -0.00001 -0.00334 -0.00340 1.61271 D39 -1.23090 -0.00068 -0.00764 -0.00451 -0.01214 -1.24304 D40 1.64403 -0.00036 -0.00246 -0.00553 -0.00796 1.63607 D41 -3.13246 -0.00074 -0.00511 -0.00245 -0.00762 -3.14008 D42 -0.25753 -0.00042 0.00008 -0.00347 -0.00344 -0.26097 D43 0.50519 0.00057 -0.00468 -0.00101 -0.00562 0.49957 D44 -2.90307 0.00089 0.00051 -0.00203 -0.00144 -2.90451 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.015390 0.001800 NO RMS Displacement 0.004419 0.001200 NO Predicted change in Energy=-1.586193D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785586 -0.277264 -2.346916 2 1 0 2.720715 -0.794172 -2.455686 3 1 0 1.837862 0.789417 -2.444120 4 6 0 -0.631583 -0.314389 -2.391427 5 1 0 -1.535271 -0.866813 -2.572152 6 1 0 -0.714239 0.746327 -2.531932 7 6 0 0.599909 -0.933490 -2.564441 8 1 0 0.618201 -2.007111 -2.634303 9 6 0 1.721436 -0.172805 -0.110223 10 1 0 2.632476 0.372454 0.051802 11 1 0 1.801918 -1.237705 -0.013189 12 6 0 -0.694092 -0.212365 -0.198994 13 1 0 -1.623786 0.309643 -0.067028 14 1 0 -0.750370 -1.275491 -0.063346 15 6 0 0.505456 0.445060 0.044068 16 1 0 0.485972 1.518194 0.119772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074008 0.000000 3 H 1.072376 1.813096 0.000000 4 C 2.417863 3.387067 2.705425 0.000000 5 H 3.380295 4.258199 3.759989 1.074471 0.000000 6 H 2.707599 3.765350 2.553975 1.073169 1.810506 7 C 1.372508 2.128158 2.124950 1.389170 2.136235 8 H 2.106597 2.433864 3.056847 2.118078 2.437536 9 C 2.240049 2.624091 2.527152 3.280340 4.141121 10 H 2.625491 2.767002 2.652337 4.134634 5.078488 11 H 2.523687 2.647017 3.165429 3.525685 4.221692 12 C 3.281247 4.134256 3.529157 2.195696 2.601493 13 H 4.143207 5.079251 4.226554 2.603212 2.769031 14 H 3.555590 4.243041 4.078097 2.521466 2.660300 15 C 2.806651 3.562561 2.843407 2.793072 3.567939 16 H 3.316205 4.119963 2.988689 3.303545 4.125548 6 7 8 9 10 6 H 0.000000 7 C 2.133032 0.000000 8 H 3.060603 1.076047 0.000000 9 C 3.555557 2.803506 3.309499 0.000000 10 H 4.244521 3.561116 4.115191 1.074036 0.000000 11 H 4.075720 2.836593 2.977148 1.072337 1.812916 12 C 2.522320 2.791022 3.297568 2.417482 3.386881 13 H 2.663404 3.567530 4.121256 3.380108 4.258384 14 H 3.191076 2.862813 3.003011 2.707017 3.764655 15 C 2.866041 2.951888 3.633115 1.372651 2.128273 16 H 3.011282 3.637133 4.475510 2.106833 2.434095 11 12 13 14 15 11 H 0.000000 12 C 2.704794 0.000000 13 H 3.759340 1.074355 0.000000 14 H 2.553061 1.073221 1.809839 0.000000 15 C 2.125040 1.389317 2.136435 2.132823 0.000000 16 H 3.056857 2.118726 2.438560 3.060515 1.075977 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 -1.093155 1.204860 0.255846 2 1 0 -1.369566 2.127793 -0.218794 3 1 0 -0.896720 1.271766 1.307952 4 6 0 -1.067147 -1.212859 0.251111 5 1 0 -1.362384 -2.130398 -0.223700 6 1 0 -0.909564 -1.282175 1.310381 7 6 0 -1.442935 0.002710 -0.306532 8 1 0 -1.804181 0.001325 -1.320128 9 6 0 1.087755 1.207968 -0.255469 10 1 0 1.362817 2.132189 0.217512 11 1 0 0.887309 1.273770 -1.306848 12 6 0 1.070495 -1.209447 -0.250444 13 1 0 1.370422 -2.126185 0.222709 14 1 0 0.912121 -1.279169 -1.309623 15 6 0 1.444700 0.007333 0.305990 16 1 0 1.811468 0.007690 1.317528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5569038 3.6276987 2.3142958 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2871972826 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Optredundant_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000097 0.000044 -0.003226 Ang= 0.37 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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. SCF Done: E(RHF) = -231.614648070 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0022 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 -0.000319876 0.000300408 0.006279389 2 1 -0.000024022 0.000016317 0.000027143 3 1 -0.000021936 0.000030943 0.000042746 4 6 -0.000629897 0.000992650 0.018387533 5 1 0.000051807 0.000168358 0.000043736 6 1 0.000027049 0.000009472 -0.000129838 7 6 0.000168528 -0.000196505 -0.000284931 8 1 -0.000009486 0.000003722 0.000022469 9 6 0.000120595 -0.000232087 -0.006117300 10 1 -0.000024094 -0.000014882 -0.000052825 11 1 -0.000023690 -0.000031086 0.000046290 12 6 0.000462343 -0.001098742 -0.018079613 13 1 -0.000008987 -0.000042500 -0.000097274 14 1 0.000041893 0.000000968 0.000033344 15 6 0.000229420 0.000062959 0.000041287 16 1 -0.000039647 0.000030005 -0.000162156 ------------------------------------------------------------------- Cartesian Forces: Max 0.018387533 RMS 0.003940185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011550649 RMS 0.001652990 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -2.14D-05 DEPred=-1.59D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 1.4497D+00 1.3210D-01 Trust test= 1.35D+00 RLast= 4.40D-02 DXMaxT set to 8.62D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00738 0.01177 0.01798 0.02268 0.02329 Eigenvalues --- 0.03356 0.04193 0.04728 0.05116 0.05711 Eigenvalues --- 0.06028 0.06515 0.06632 0.07190 0.07588 Eigenvalues --- 0.07973 0.08056 0.08350 0.09049 0.10297 Eigenvalues --- 0.10810 0.12929 0.13763 0.15426 0.15556 Eigenvalues --- 0.20599 0.33600 0.34638 0.36544 0.36567 Eigenvalues --- 0.36737 0.36745 0.36871 0.36946 0.36950 Eigenvalues --- 0.37052 0.41160 0.42839 0.47612 0.54019 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.04198363D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47586 -0.48301 -0.13740 0.19618 -0.05163 Iteration 1 RMS(Cart)= 0.00223050 RMS(Int)= 0.00002687 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00002659 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002659 Iteration 1 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02958 -0.00003 -0.00005 -0.00005 -0.00010 2.02948 R2 2.02650 0.00003 -0.00011 0.00014 0.00002 2.02652 R3 2.59366 0.00000 -0.00010 -0.00025 -0.00033 2.59333 R4 4.23308 -0.00750 0.00000 0.00000 0.00000 4.23308 R5 2.03046 0.00170 -0.00067 0.00026 -0.00041 2.03005 R6 2.02799 0.00002 0.00001 0.00009 0.00010 2.02810 R7 2.62515 0.00037 0.00048 0.00026 0.00073 2.62588 R8 4.14926 -0.01155 0.00000 0.00000 -0.00001 4.14926 R9 4.91611 -0.00382 -0.00105 0.00026 -0.00082 4.91529 R10 5.02724 -0.00178 0.00425 0.00208 0.00637 5.03361 R11 2.03343 -0.00001 -0.00025 0.00017 -0.00007 2.03336 R12 2.02963 -0.00004 -0.00007 -0.00007 -0.00014 2.02949 R13 2.02642 0.00003 -0.00003 0.00012 0.00009 2.02651 R14 2.59393 -0.00041 -0.00077 0.00010 -0.00066 2.59327 R15 2.03024 -0.00002 -0.00001 -0.00007 -0.00008 2.03015 R16 2.02809 0.00081 -0.00008 0.00007 -0.00002 2.02807 R17 2.62543 0.00003 0.00089 -0.00020 0.00068 2.62611 R18 2.03330 0.00002 -0.00020 0.00024 0.00004 2.03334 A1 2.01209 0.00003 0.00044 -0.00024 0.00020 2.01229 A2 2.10134 -0.00006 0.00048 -0.00003 0.00045 2.10179 A3 1.71985 0.00021 -0.00080 0.00013 -0.00066 1.71919 A4 2.09824 0.00001 -0.00063 0.00029 -0.00033 2.09792 A5 1.61633 -0.00045 -0.00118 -0.00048 -0.00167 1.61467 A6 1.72724 0.00026 0.00113 0.00028 0.00141 1.72865 A7 2.00575 0.00011 0.00004 -0.00029 -0.00039 2.00537 A8 2.08922 -0.00146 0.00110 -0.00033 0.00068 2.08990 A9 2.08571 0.00022 -0.00124 0.00038 -0.00090 2.08481 A10 1.65350 -0.00085 0.00070 0.00091 0.00162 1.65512 A11 1.74194 -0.00013 0.00045 -0.00043 0.00000 1.74194 A12 1.23684 -0.00318 -0.00081 -0.00032 -0.00115 1.23569 A13 2.13294 0.00029 -0.00155 -0.00021 -0.00177 2.13117 A14 2.06309 0.00010 0.00092 -0.00005 0.00088 2.06397 A15 2.05761 -0.00030 0.00041 0.00019 0.00062 2.05823 A16 1.72138 0.00042 -0.00124 -0.00027 -0.00150 1.71988 A17 1.61270 0.00041 -0.00018 0.00056 0.00038 1.61308 A18 1.73006 -0.00111 -0.00023 -0.00015 -0.00039 1.72968 A19 2.01179 -0.00007 0.00025 0.00003 0.00029 2.01208 A20 2.10128 0.00012 0.00097 -0.00041 0.00054 2.10182 A21 2.09823 0.00008 -0.00057 0.00034 -0.00023 2.09800 A22 1.74149 -0.00075 0.00076 -0.00076 0.00000 1.74149 A23 1.65256 0.00121 0.00128 0.00071 0.00199 1.65455 A24 1.74375 0.00090 -0.00143 -0.00039 -0.00183 1.74192 A25 1.52526 -0.00070 -0.00050 -0.00101 -0.00148 1.52377 A26 2.16255 0.00135 -0.00132 -0.00034 -0.00171 2.16083 A27 2.00469 0.00020 0.00051 -0.00002 0.00045 2.00514 A28 2.08949 0.00001 -0.00019 0.00021 -0.00003 2.08945 A29 2.08508 -0.00086 -0.00041 0.00003 -0.00043 2.08465 A30 2.13199 -0.00004 -0.00037 -0.00021 -0.00060 2.13139 A31 2.06336 0.00016 0.00107 -0.00023 0.00085 2.06421 A32 2.05853 -0.00008 -0.00068 0.00019 -0.00049 2.05804 D1 3.10344 0.00004 -0.00158 0.00013 -0.00145 3.10199 D2 0.22621 -0.00028 -0.00078 0.00040 -0.00038 0.22583 D3 -0.45398 0.00000 -0.00064 0.00012 -0.00053 -0.45451 D4 2.95197 -0.00032 0.00015 0.00039 0.00055 2.95252 D5 1.26254 -0.00037 -0.00151 -0.00020 -0.00172 1.26082 D6 -1.61469 -0.00069 -0.00072 0.00007 -0.00064 -1.61534 D7 1.03254 -0.00002 -0.00042 0.00119 0.00075 1.03329 D8 -0.99214 -0.00007 -0.00052 0.00108 0.00057 -0.99158 D9 -3.10623 -0.00008 0.00014 0.00064 0.00078 -3.10546 D10 -0.99295 0.00001 -0.00055 0.00151 0.00094 -0.99200 D11 -3.01764 -0.00005 -0.00065 0.00141 0.00076 -3.01688 D12 1.15146 -0.00006 0.00001 0.00096 0.00097 1.15243 D13 -3.10740 0.00005 0.00015 0.00128 0.00142 -3.10598 D14 1.15110 -0.00001 0.00006 0.00117 0.00124 1.15234 D15 -0.96299 -0.00001 0.00072 0.00072 0.00145 -0.96154 D16 -2.10488 -0.00136 -0.00140 -0.00108 -0.00247 -2.10735 D17 1.50965 0.00098 -0.00016 -0.00067 -0.00089 1.50877 D18 -3.14047 -0.00282 -0.00047 -0.00029 -0.00072 -3.14119 D19 -0.26245 -0.00245 -0.00118 -0.00060 -0.00176 -0.26420 D20 0.49568 -0.00031 0.00045 0.00033 0.00076 0.49644 D21 -2.90948 0.00006 -0.00027 0.00002 -0.00027 -2.90975 D22 -1.27047 0.00070 -0.00031 -0.00060 -0.00090 -1.27137 D23 1.60755 0.00108 -0.00103 -0.00091 -0.00193 1.60562 D24 0.98271 -0.00018 0.00340 0.00074 0.00418 0.98689 D25 3.01151 0.00017 0.00435 0.00075 0.00511 3.01661 D26 -1.15946 -0.00024 0.00388 0.00088 0.00479 -1.15467 D27 3.09545 -0.00019 0.00239 0.00127 0.00365 3.09910 D28 -1.15893 0.00016 0.00335 0.00128 0.00458 -1.15435 D29 0.95328 -0.00024 0.00288 0.00141 0.00427 0.95755 D30 -2.14746 -0.00069 0.00373 0.00053 0.00423 -2.14324 D31 1.25900 0.00004 0.00068 0.00012 0.00080 1.25980 D32 -1.61942 -0.00012 0.00072 0.00120 0.00191 -1.61751 D33 3.10356 -0.00014 -0.00064 -0.00044 -0.00108 3.10248 D34 0.22515 -0.00030 -0.00060 0.00064 0.00003 0.22518 D35 -0.45495 0.00022 0.00118 -0.00054 0.00064 -0.45431 D36 2.94981 0.00006 0.00122 0.00054 0.00176 2.95157 D37 -1.26640 -0.00098 -0.00225 -0.00117 -0.00339 -1.26979 D38 1.61271 -0.00078 -0.00201 -0.00230 -0.00430 1.60841 D39 -1.24304 -0.00056 -0.00418 -0.00164 -0.00580 -1.24884 D40 1.63607 -0.00037 -0.00395 -0.00277 -0.00672 1.62935 D41 -3.14008 -0.00067 -0.00215 -0.00007 -0.00218 3.14092 D42 -0.26097 -0.00047 -0.00191 -0.00120 -0.00310 -0.26407 D43 0.49957 0.00076 -0.00168 -0.00056 -0.00227 0.49729 D44 -2.90451 0.00095 -0.00145 -0.00169 -0.00319 -2.90770 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.008968 0.001800 NO RMS Displacement 0.002232 0.001200 NO Predicted change in Energy=-2.227255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785191 -0.278646 -2.346486 2 1 0 2.720326 -0.795683 -2.454067 3 1 0 1.837634 0.788092 -2.443104 4 6 0 -0.631026 -0.312570 -2.391113 5 1 0 -1.536069 -0.862067 -2.572701 6 1 0 -0.710761 0.748457 -2.531363 7 6 0 0.599518 -0.934156 -2.565073 8 1 0 0.616384 -2.007744 -2.635190 9 6 0 1.721286 -0.171687 -0.109903 10 1 0 2.632138 0.374432 0.049772 11 1 0 1.802356 -1.236441 -0.011265 12 6 0 -0.693803 -0.214517 -0.198510 13 1 0 -1.624251 0.305836 -0.065676 14 1 0 -0.747550 -1.277727 -0.062599 15 6 0 0.505111 0.445289 0.043294 16 1 0 0.483707 1.518623 0.115870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073955 0.000000 3 H 1.072388 1.813176 0.000000 4 C 2.416867 3.386580 2.703414 0.000000 5 H 3.379692 4.258566 3.757884 1.074255 0.000000 6 H 2.705346 3.763337 2.550231 1.073223 1.810147 7 C 1.372331 2.128221 2.124605 1.389558 2.136817 8 H 2.106951 2.434846 3.056967 2.118778 2.439167 9 C 2.240050 2.623463 2.525576 3.279808 4.141541 10 H 2.624097 2.765169 2.648921 4.132570 5.077426 11 H 2.524069 2.646548 3.164462 3.526835 4.224476 12 C 3.280750 4.132986 3.528682 2.195692 2.601061 13 H 4.143429 5.078692 4.227220 2.603187 2.767120 14 H 3.553741 4.240006 4.076467 2.523308 2.663672 15 C 2.806017 3.561461 2.841708 2.791325 3.566374 16 H 3.314699 4.118623 2.985823 3.298616 4.120145 6 7 8 9 10 6 H 0.000000 7 C 2.132875 0.000000 8 H 3.060840 1.076008 0.000000 9 C 3.553166 2.804921 3.311947 0.000000 10 H 4.239944 3.561090 4.116680 1.073962 0.000000 11 H 4.075104 2.839038 2.981011 1.072382 1.813057 12 C 2.523848 2.791269 3.296918 2.417094 3.386796 13 H 2.666457 3.567873 4.120134 3.379734 4.258507 14 H 3.193990 2.862693 3.001910 2.705682 3.763582 15 C 2.863409 2.952179 3.633735 1.372301 2.128217 16 H 3.004622 3.635518 4.474506 2.107065 2.435015 11 12 13 14 15 11 H 0.000000 12 C 2.703739 0.000000 13 H 3.758087 1.074311 0.000000 14 H 2.550757 1.073209 1.810051 0.000000 15 C 2.124626 1.389679 2.136704 2.132875 0.000000 16 H 3.057021 2.118759 2.438709 3.060624 1.075998 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 -1.093231 1.204413 0.254342 2 1 0 -1.368528 2.127368 -0.220784 3 1 0 -0.896408 1.271509 1.306375 4 6 0 -1.066298 -1.212304 0.252687 5 1 0 -1.361367 -2.131191 -0.219122 6 1 0 -0.908654 -1.278687 1.312191 7 6 0 -1.443646 0.002227 -0.307130 8 1 0 -1.804909 -0.000608 -1.320675 9 6 0 1.088335 1.207985 -0.254169 10 1 0 1.361224 2.131980 0.220340 11 1 0 0.889624 1.274420 -1.305884 12 6 0 1.070516 -1.209042 -0.252367 13 1 0 1.370844 -2.126516 0.219002 14 1 0 0.912475 -1.276228 -1.311748 15 6 0 1.443991 0.007130 0.306782 16 1 0 1.807698 0.005498 1.319445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5581709 3.6276595 2.3150959 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3013924012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Optredundant_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000076 -0.000041 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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. SCF Done: E(RHF) = -231.614651608 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0022 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 -0.000200797 0.000274976 0.006100085 2 1 0.000010161 0.000008148 -0.000018778 3 1 0.000014001 0.000003878 0.000002247 4 6 -0.000529659 0.000845400 0.018442720 5 1 -0.000052471 0.000031424 -0.000008718 6 1 0.000001079 -0.000006730 -0.000047006 7 6 -0.000017106 0.000027837 -0.000053082 8 1 -0.000007634 0.000008904 0.000006332 9 6 0.000211606 -0.000304469 -0.006086235 10 1 0.000004524 0.000007398 0.000004874 11 1 0.000000045 0.000003529 0.000045341 12 6 0.000682424 -0.000817156 -0.018299758 13 1 -0.000041899 -0.000044125 -0.000118468 14 1 -0.000000131 -0.000012300 0.000024201 15 6 -0.000098720 -0.000028341 0.000071102 16 1 0.000024575 0.000001627 -0.000064857 ------------------------------------------------------------------- Cartesian Forces: Max 0.018442720 RMS 0.003957331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011697866 RMS 0.001663935 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -3.54D-06 DEPred=-2.23D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 1.4497D+00 5.9329D-02 Trust test= 1.59D+00 RLast= 1.98D-02 DXMaxT set to 8.62D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00619 0.01172 0.01598 0.02229 0.02315 Eigenvalues --- 0.03389 0.04359 0.04691 0.05014 0.05606 Eigenvalues --- 0.05923 0.06214 0.06515 0.07194 0.07554 Eigenvalues --- 0.07970 0.08062 0.08269 0.09056 0.10070 Eigenvalues --- 0.10768 0.13071 0.14242 0.15540 0.15572 Eigenvalues --- 0.20470 0.33638 0.34622 0.36538 0.36576 Eigenvalues --- 0.36738 0.36746 0.36893 0.36949 0.36950 Eigenvalues --- 0.37087 0.42304 0.42841 0.47706 0.54301 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.38914841D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44000 -0.46864 -0.03245 0.09369 -0.03261 Iteration 1 RMS(Cart)= 0.00089952 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000351 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02948 0.00001 -0.00002 0.00003 0.00001 2.02950 R2 2.02652 0.00000 0.00005 -0.00003 0.00002 2.02654 R3 2.59333 0.00009 0.00006 -0.00004 0.00002 2.59335 R4 4.23308 -0.00736 0.00000 0.00000 0.00000 4.23308 R5 2.03005 0.00183 -0.00011 0.00011 -0.00001 2.03004 R6 2.02810 0.00000 0.00008 -0.00006 0.00002 2.02811 R7 2.62588 0.00026 0.00024 -0.00017 0.00006 2.62595 R8 4.14926 -0.01170 0.00000 0.00000 0.00000 4.14926 R9 4.91529 -0.00378 -0.00064 0.00018 -0.00046 4.91483 R10 5.03361 -0.00184 0.00115 0.00065 0.00181 5.03542 R11 2.03336 -0.00001 -0.00002 -0.00003 -0.00005 2.03331 R12 2.02949 0.00001 -0.00005 0.00006 0.00001 2.02950 R13 2.02651 0.00000 0.00008 -0.00006 0.00002 2.02653 R14 2.59327 -0.00025 0.00007 -0.00005 0.00001 2.59329 R15 2.03015 0.00000 -0.00003 0.00002 -0.00001 2.03014 R16 2.02807 0.00085 0.00003 0.00002 0.00005 2.02812 R17 2.62611 -0.00010 0.00008 -0.00012 -0.00004 2.62607 R18 2.03334 0.00000 0.00006 -0.00006 -0.00001 2.03334 A1 2.01229 0.00001 -0.00014 -0.00003 -0.00017 2.01212 A2 2.10179 -0.00003 0.00021 -0.00010 0.00011 2.10190 A3 1.71919 0.00028 -0.00001 0.00011 0.00009 1.71928 A4 2.09792 0.00000 -0.00022 0.00014 -0.00007 2.09784 A5 1.61467 -0.00038 -0.00033 -0.00012 -0.00045 1.61422 A6 1.72865 0.00015 0.00063 0.00000 0.00063 1.72928 A7 2.00537 0.00012 -0.00020 0.00002 -0.00019 2.00517 A8 2.08990 -0.00148 0.00018 0.00012 0.00028 2.09018 A9 2.08481 0.00022 -0.00023 -0.00002 -0.00026 2.08455 A10 1.65512 -0.00089 0.00098 -0.00008 0.00090 1.65602 A11 1.74194 -0.00015 -0.00003 -0.00023 -0.00026 1.74168 A12 1.23569 -0.00324 -0.00006 -0.00014 -0.00021 1.23549 A13 2.13117 0.00046 -0.00044 0.00023 -0.00021 2.13096 A14 2.06397 0.00002 0.00012 0.00000 0.00012 2.06409 A15 2.05823 -0.00038 0.00015 -0.00019 -0.00004 2.05819 A16 1.71988 0.00046 -0.00014 -0.00014 -0.00028 1.71960 A17 1.61308 0.00040 0.00050 0.00024 0.00074 1.61382 A18 1.72968 -0.00111 -0.00009 -0.00013 -0.00021 1.72947 A19 2.01208 -0.00008 -0.00001 0.00003 0.00002 2.01210 A20 2.10182 0.00013 0.00006 -0.00006 0.00000 2.10182 A21 2.09800 0.00007 -0.00017 0.00005 -0.00011 2.09789 A22 1.74149 -0.00079 -0.00033 -0.00067 -0.00099 1.74050 A23 1.65455 0.00119 0.00052 0.00017 0.00069 1.65524 A24 1.74192 0.00100 -0.00026 -0.00012 -0.00038 1.74154 A25 1.52377 -0.00073 -0.00077 -0.00075 -0.00151 1.52226 A26 2.16083 0.00147 -0.00017 -0.00011 -0.00029 2.16055 A27 2.00514 0.00019 -0.00001 -0.00004 -0.00006 2.00508 A28 2.08945 0.00004 0.00019 0.00025 0.00043 2.08989 A29 2.08465 -0.00092 -0.00013 0.00008 -0.00004 2.08461 A30 2.13139 -0.00009 -0.00007 -0.00003 -0.00010 2.13129 A31 2.06421 0.00011 0.00003 -0.00017 -0.00014 2.06407 A32 2.05804 0.00002 -0.00019 0.00016 -0.00003 2.05801 D1 3.10199 0.00007 -0.00021 0.00007 -0.00014 3.10185 D2 0.22583 -0.00029 0.00050 -0.00008 0.00043 0.22626 D3 -0.45451 0.00001 -0.00063 0.00009 -0.00054 -0.45504 D4 2.95252 -0.00035 0.00009 -0.00006 0.00003 2.95255 D5 1.26082 -0.00035 -0.00068 -0.00002 -0.00070 1.26012 D6 -1.61534 -0.00071 0.00003 -0.00017 -0.00014 -1.61547 D7 1.03329 -0.00001 0.00030 0.00054 0.00083 1.03413 D8 -0.99158 -0.00006 0.00022 0.00048 0.00071 -0.99087 D9 -3.10546 -0.00006 0.00030 0.00040 0.00070 -3.10476 D10 -0.99200 0.00002 0.00050 0.00058 0.00108 -0.99093 D11 -3.01688 -0.00003 0.00043 0.00052 0.00095 -3.01592 D12 1.15243 -0.00003 0.00050 0.00044 0.00094 1.15337 D13 -3.10598 0.00008 0.00070 0.00046 0.00116 -3.10482 D14 1.15234 0.00002 0.00063 0.00041 0.00103 1.15337 D15 -0.96154 0.00003 0.00070 0.00032 0.00102 -0.96052 D16 -2.10735 -0.00136 -0.00110 0.00001 -0.00108 -2.10844 D17 1.50877 0.00098 -0.00041 -0.00022 -0.00064 1.50812 D18 -3.14119 -0.00288 0.00038 -0.00014 0.00025 -3.14094 D19 -0.26420 -0.00247 -0.00034 0.00005 -0.00029 -0.26449 D20 0.49644 -0.00038 0.00108 -0.00039 0.00069 0.49713 D21 -2.90975 0.00003 0.00036 -0.00021 0.00015 -2.90961 D22 -1.27137 0.00070 0.00001 -0.00015 -0.00014 -1.27151 D23 1.60562 0.00112 -0.00071 0.00003 -0.00068 1.60494 D24 0.98689 -0.00018 0.00117 0.00037 0.00155 0.98843 D25 3.01661 0.00015 0.00122 0.00025 0.00147 3.01808 D26 -1.15467 -0.00030 0.00116 0.00036 0.00152 -1.15315 D27 3.09910 -0.00021 0.00117 0.00028 0.00145 3.10056 D28 -1.15435 0.00013 0.00122 0.00016 0.00137 -1.15298 D29 0.95755 -0.00032 0.00116 0.00027 0.00143 0.95897 D30 -2.14324 -0.00073 0.00103 0.00016 0.00119 -2.14204 D31 1.25980 0.00004 -0.00019 0.00018 -0.00001 1.25979 D32 -1.61751 -0.00016 0.00081 0.00036 0.00117 -1.61634 D33 3.10248 -0.00010 -0.00039 -0.00009 -0.00048 3.10200 D34 0.22518 -0.00029 0.00060 0.00009 0.00069 0.22587 D35 -0.45431 0.00023 -0.00069 -0.00004 -0.00073 -0.45504 D36 2.95157 0.00004 0.00031 0.00014 0.00045 2.95202 D37 -1.26979 -0.00096 -0.00074 -0.00048 -0.00122 -1.27100 D38 1.60841 -0.00076 -0.00170 -0.00071 -0.00241 1.60600 D39 -1.24884 -0.00050 -0.00132 -0.00065 -0.00198 -1.25082 D40 1.62935 -0.00030 -0.00229 -0.00088 -0.00317 1.62618 D41 3.14092 -0.00068 -0.00024 0.00031 0.00007 3.14099 D42 -0.26407 -0.00048 -0.00121 0.00008 -0.00112 -0.26519 D43 0.49729 0.00079 -0.00032 -0.00032 -0.00064 0.49665 D44 -2.90770 0.00100 -0.00128 -0.00055 -0.00183 -2.90953 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003265 0.001800 NO RMS Displacement 0.000900 0.001200 YES Predicted change in Energy=-4.043643D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785069 -0.279140 -2.346196 2 1 0 2.720062 -0.796447 -2.453798 3 1 0 1.838011 0.787591 -2.442737 4 6 0 -0.631061 -0.311771 -2.391032 5 1 0 -1.536599 -0.860432 -2.572664 6 1 0 -0.709997 0.749310 -2.531394 7 6 0 0.599136 -0.934040 -2.565269 8 1 0 0.615349 -2.007608 -2.635449 9 6 0 1.721466 -0.171320 -0.109646 10 1 0 2.632076 0.375409 0.049365 11 1 0 1.803021 -1.235935 -0.009806 12 6 0 -0.693519 -0.215391 -0.198346 13 1 0 -1.624486 0.304150 -0.066015 14 1 0 -0.746487 -1.278672 -0.062478 15 6 0 0.504998 0.445178 0.043210 16 1 0 0.483150 1.518610 0.114142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073963 0.000000 3 H 1.072398 1.813095 0.000000 4 C 2.416767 3.386573 2.703255 0.000000 5 H 3.379744 4.258800 3.757772 1.074252 0.000000 6 H 2.705063 3.763070 2.549838 1.073231 1.810040 7 C 1.372343 2.128306 2.124580 1.389591 2.137015 8 H 2.107016 2.435103 3.056989 2.118760 2.439433 9 C 2.240051 2.623552 2.525155 3.280066 4.142019 10 H 2.623846 2.765288 2.647830 4.132289 5.077419 11 H 2.524777 2.647114 3.164654 3.528324 4.226382 12 C 3.280354 4.132460 3.528726 2.195691 2.600817 13 H 4.143008 5.078180 4.227459 2.602297 2.765369 14 H 3.552916 4.238858 4.076114 2.523962 2.664627 15 C 2.805794 3.561347 2.841496 2.790902 3.565884 16 H 3.313633 4.117959 2.984572 3.296613 4.118028 6 7 8 9 10 6 H 0.000000 7 C 2.132756 0.000000 8 H 3.060714 1.075982 0.000000 9 C 3.553089 2.805611 3.312874 0.000000 10 H 4.239053 3.561435 4.117546 1.073968 0.000000 11 H 4.076134 2.840928 2.983294 1.072392 1.813081 12 C 2.524685 2.791010 3.296157 2.417015 3.386736 13 H 2.666936 3.567054 4.118625 3.379848 4.258721 14 H 3.195245 2.862418 3.001021 2.705411 3.763400 15 C 2.863092 2.952163 3.633669 1.372308 2.128230 16 H 3.002380 3.634308 4.473472 2.106982 2.434951 11 12 13 14 15 11 H 0.000000 12 C 2.703658 0.000000 13 H 3.758034 1.074306 0.000000 14 H 2.550410 1.073234 1.810033 0.000000 15 C 2.124574 1.389656 2.136942 2.132849 0.000000 16 H 3.056950 2.118716 2.439159 3.060717 1.075995 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 -1.091717 1.205637 0.253623 2 1 0 -1.365871 2.128795 -0.221785 3 1 0 -0.894987 1.272957 1.305671 4 6 0 -1.067584 -1.211010 0.253194 5 1 0 -1.363469 -2.130003 -0.217891 6 1 0 -0.910374 -1.276825 1.312806 7 6 0 -1.443767 0.003633 -0.307245 8 1 0 -1.804845 0.000620 -1.320828 9 6 0 1.090158 1.206876 -0.253572 10 1 0 1.363606 2.130269 0.221799 11 1 0 0.892939 1.274108 -1.305527 12 6 0 1.068956 -1.210046 -0.253024 13 1 0 1.367370 -2.128448 0.217742 14 1 0 0.910983 -1.276228 -1.312504 15 6 0 1.443775 0.005259 0.307054 16 1 0 1.805716 0.002660 1.320344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5581591 3.6277939 2.3152669 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3034822872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Optredundant_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000073 0.000597 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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. SCF Done: E(RHF) = -231.614652231 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0022 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 -0.000164003 0.000293463 0.006062709 2 1 -0.000001037 -0.000004117 -0.000015295 3 1 0.000008298 0.000000879 -0.000003806 4 6 -0.000503103 0.000795648 0.018405692 5 1 -0.000036227 0.000003157 -0.000023637 6 1 -0.000007967 0.000005678 0.000015354 7 6 -0.000038924 0.000029213 0.000023386 8 1 0.000005183 -0.000008593 -0.000003957 9 6 0.000194730 -0.000317358 -0.006076378 10 1 -0.000001651 0.000003243 0.000006779 11 1 0.000006187 -0.000001456 0.000012933 12 6 0.000643687 -0.000776868 -0.018351150 13 1 -0.000018929 -0.000019217 -0.000074710 14 1 0.000002282 -0.000000613 0.000014094 15 6 -0.000098892 -0.000006475 0.000014319 16 1 0.000010366 0.000003414 -0.000006334 ------------------------------------------------------------------- Cartesian Forces: Max 0.018405692 RMS 0.003956512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011715411 RMS 0.001666408 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -6.23D-07 DEPred=-4.04D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 8.08D-03 DXMaxT set to 8.62D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00549 0.01170 0.01680 0.02128 0.02303 Eigenvalues --- 0.03415 0.03938 0.04664 0.04857 0.05387 Eigenvalues --- 0.05783 0.06163 0.06518 0.07200 0.07538 Eigenvalues --- 0.07918 0.08038 0.08230 0.09064 0.09400 Eigenvalues --- 0.10787 0.12617 0.14114 0.15491 0.15554 Eigenvalues --- 0.21239 0.33671 0.34615 0.36545 0.36619 Eigenvalues --- 0.36738 0.36747 0.36864 0.36948 0.36950 Eigenvalues --- 0.37109 0.42067 0.42862 0.47763 0.54618 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.30393859D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59476 -0.71359 0.10607 0.02529 -0.01254 Iteration 1 RMS(Cart)= 0.00038311 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02950 0.00000 0.00002 -0.00001 0.00001 2.02951 R2 2.02654 0.00000 0.00001 0.00000 0.00001 2.02655 R3 2.59335 0.00009 0.00001 0.00003 0.00004 2.59339 R4 4.23308 -0.00737 0.00000 0.00000 0.00000 4.23308 R5 2.03004 0.00183 0.00007 -0.00002 0.00005 2.03009 R6 2.02811 0.00000 0.00000 0.00002 0.00002 2.02814 R7 2.62595 0.00026 -0.00005 -0.00002 -0.00007 2.62588 R8 4.14926 -0.01172 0.00000 0.00000 0.00000 4.14926 R9 4.91483 -0.00376 0.00021 -0.00003 0.00019 4.91502 R10 5.03542 -0.00185 0.00088 0.00020 0.00109 5.03650 R11 2.03331 0.00001 -0.00001 0.00004 0.00003 2.03334 R12 2.02950 0.00000 0.00002 -0.00002 0.00000 2.02951 R13 2.02653 0.00000 0.00000 0.00002 0.00002 2.02655 R14 2.59329 -0.00023 0.00005 0.00007 0.00012 2.59341 R15 2.03014 0.00000 0.00000 -0.00002 -0.00001 2.03013 R16 2.02812 0.00085 0.00004 -0.00002 0.00002 2.02814 R17 2.62607 -0.00012 -0.00010 -0.00011 -0.00020 2.62587 R18 2.03334 0.00000 0.00000 0.00002 0.00001 2.03335 A1 2.01212 0.00001 -0.00012 0.00004 -0.00008 2.01204 A2 2.10190 -0.00004 -0.00002 -0.00008 -0.00009 2.10181 A3 1.71928 0.00029 0.00014 0.00009 0.00023 1.71951 A4 2.09784 0.00001 0.00004 0.00000 0.00004 2.09789 A5 1.61422 -0.00037 -0.00010 0.00000 -0.00010 1.61412 A6 1.72928 0.00012 0.00018 -0.00001 0.00018 1.72946 A7 2.00517 0.00013 -0.00009 0.00000 -0.00009 2.00508 A8 2.09018 -0.00149 0.00004 0.00004 0.00008 2.09026 A9 2.08455 0.00024 -0.00005 0.00011 0.00006 2.08461 A10 1.65602 -0.00092 0.00029 -0.00029 0.00000 1.65602 A11 1.74168 -0.00015 -0.00016 -0.00002 -0.00018 1.74150 A12 1.23549 -0.00325 -0.00017 -0.00006 -0.00023 1.23526 A13 2.13096 0.00048 0.00010 -0.00003 0.00007 2.13103 A14 2.06409 0.00000 -0.00002 -0.00004 -0.00006 2.06403 A15 2.05819 -0.00038 -0.00011 0.00010 -0.00001 2.05818 A16 1.71960 0.00046 0.00001 -0.00003 -0.00002 1.71958 A17 1.61382 0.00036 0.00034 0.00002 0.00035 1.61417 A18 1.72947 -0.00109 -0.00006 0.00001 -0.00005 1.72942 A19 2.01210 -0.00007 -0.00002 -0.00002 -0.00003 2.01206 A20 2.10182 0.00012 -0.00008 -0.00001 -0.00009 2.10173 A21 2.09789 0.00008 -0.00001 0.00003 0.00002 2.09791 A22 1.74050 -0.00076 -0.00051 -0.00034 -0.00086 1.73964 A23 1.65524 0.00117 0.00026 0.00004 0.00030 1.65553 A24 1.74154 0.00101 0.00000 -0.00004 -0.00004 1.74150 A25 1.52226 -0.00070 -0.00062 -0.00040 -0.00102 1.52124 A26 2.16055 0.00147 -0.00001 -0.00003 -0.00004 2.16050 A27 2.00508 0.00020 -0.00008 0.00004 -0.00005 2.00503 A28 2.08989 0.00002 0.00022 0.00010 0.00032 2.09021 A29 2.08461 -0.00092 -0.00001 0.00002 0.00001 2.08461 A30 2.13129 -0.00011 0.00000 -0.00013 -0.00013 2.13116 A31 2.06407 0.00013 -0.00018 0.00012 -0.00007 2.06400 A32 2.05801 0.00003 0.00007 0.00003 0.00009 2.05810 D1 3.10185 0.00007 0.00009 0.00003 0.00012 3.10197 D2 0.22626 -0.00031 0.00021 -0.00011 0.00010 0.22636 D3 -0.45504 0.00002 -0.00020 -0.00005 -0.00025 -0.45529 D4 2.95255 -0.00036 -0.00008 -0.00018 -0.00026 2.95229 D5 1.26012 -0.00035 -0.00020 -0.00005 -0.00025 1.25987 D6 -1.61547 -0.00072 -0.00007 -0.00018 -0.00026 -1.61573 D7 1.03413 -0.00001 0.00044 0.00010 0.00054 1.03466 D8 -0.99087 -0.00006 0.00039 0.00012 0.00051 -0.99036 D9 -3.10476 -0.00006 0.00034 0.00008 0.00042 -3.10434 D10 -0.99093 0.00001 0.00056 0.00004 0.00061 -0.99032 D11 -3.01592 -0.00003 0.00052 0.00006 0.00058 -3.01535 D12 1.15337 -0.00004 0.00046 0.00003 0.00049 1.15386 D13 -3.10482 0.00007 0.00051 0.00004 0.00055 -3.10427 D14 1.15337 0.00002 0.00047 0.00006 0.00053 1.15389 D15 -0.96052 0.00002 0.00041 0.00002 0.00044 -0.96008 D16 -2.10844 -0.00133 -0.00038 0.00028 -0.00010 -2.10853 D17 1.50812 0.00099 -0.00014 -0.00006 -0.00020 1.50792 D18 -3.14094 -0.00290 -0.00002 -0.00004 -0.00006 -3.14100 D19 -0.26449 -0.00247 -0.00013 0.00007 -0.00005 -0.26455 D20 0.49713 -0.00042 0.00024 -0.00037 -0.00013 0.49700 D21 -2.90961 0.00001 0.00013 -0.00026 -0.00013 -2.90973 D22 -1.27151 0.00070 0.00001 -0.00005 -0.00004 -1.27155 D23 1.60494 0.00112 -0.00010 0.00007 -0.00003 1.60490 D24 0.98843 -0.00020 0.00040 0.00017 0.00057 0.98901 D25 3.01808 0.00015 0.00028 0.00016 0.00044 3.01852 D26 -1.15315 -0.00031 0.00033 0.00018 0.00052 -1.15263 D27 3.10056 -0.00022 0.00039 0.00020 0.00059 3.10115 D28 -1.15298 0.00013 0.00027 0.00019 0.00046 -1.15252 D29 0.95897 -0.00032 0.00032 0.00021 0.00054 0.95951 D30 -2.14204 -0.00073 0.00018 0.00020 0.00039 -2.14166 D31 1.25979 0.00003 -0.00010 0.00007 -0.00002 1.25976 D32 -1.61634 -0.00017 0.00042 0.00000 0.00043 -1.61591 D33 3.10200 -0.00009 -0.00015 0.00004 -0.00011 3.10189 D34 0.22587 -0.00029 0.00037 -0.00003 0.00034 0.22621 D35 -0.45504 0.00025 -0.00045 0.00004 -0.00041 -0.45545 D36 2.95202 0.00004 0.00007 -0.00003 0.00004 2.95206 D37 -1.27100 -0.00094 -0.00031 -0.00015 -0.00046 -1.27146 D38 1.60600 -0.00072 -0.00086 -0.00007 -0.00093 1.60507 D39 -1.25082 -0.00048 -0.00047 -0.00028 -0.00075 -1.25157 D40 1.62618 -0.00026 -0.00103 -0.00019 -0.00122 1.62496 D41 3.14099 -0.00070 0.00024 0.00025 0.00049 3.14148 D42 -0.26519 -0.00048 -0.00031 0.00033 0.00002 -0.26517 D43 0.49665 0.00079 -0.00001 -0.00012 -0.00013 0.49652 D44 -2.90953 0.00101 -0.00056 -0.00004 -0.00060 -2.91013 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001306 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-7.406912D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0724 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3723 -DE/DX = 0.0001 ! ! R4 R(1,9) 2.2401 -DE/DX = -0.0074 ! ! R5 R(4,5) 1.0743 -DE/DX = 0.0018 ! ! R6 R(4,6) 1.0732 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3896 -DE/DX = 0.0003 ! ! R8 R(4,12) 2.1957 -DE/DX = -0.0117 ! ! R9 R(5,12) 2.6008 -DE/DX = -0.0038 ! ! R10 R(5,14) 2.6646 -DE/DX = -0.0019 ! ! R11 R(7,8) 1.076 -DE/DX = 0.0 ! ! R12 R(9,10) 1.074 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0724 -DE/DX = 0.0 ! ! R14 R(9,15) 1.3723 -DE/DX = -0.0002 ! ! R15 R(12,13) 1.0743 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0732 -DE/DX = 0.0008 ! ! R17 R(12,15) 1.3897 -DE/DX = -0.0001 ! ! R18 R(15,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2859 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.43 -DE/DX = 0.0 ! ! A3 A(2,1,9) 98.5075 -DE/DX = 0.0003 ! ! A4 A(3,1,7) 120.1975 -DE/DX = 0.0 ! ! A5 A(3,1,9) 92.4878 -DE/DX = -0.0004 ! ! A6 A(7,1,9) 99.0803 -DE/DX = 0.0001 ! ! A7 A(5,4,6) 114.8879 -DE/DX = 0.0001 ! ! A8 A(5,4,7) 119.7583 -DE/DX = -0.0015 ! ! A9 A(6,4,7) 119.4361 -DE/DX = 0.0002 ! ! A10 A(6,4,12) 94.8827 -DE/DX = -0.0009 ! ! A11 A(7,4,12) 99.791 -DE/DX = -0.0001 ! ! A12 A(4,5,14) 70.7881 -DE/DX = -0.0032 ! ! A13 A(1,7,4) 122.0951 -DE/DX = 0.0005 ! ! A14 A(1,7,8) 118.2639 -DE/DX = 0.0 ! ! A15 A(4,7,8) 117.9254 -DE/DX = -0.0004 ! ! A16 A(1,9,10) 98.5259 -DE/DX = 0.0005 ! ! A17 A(1,9,11) 92.4651 -DE/DX = 0.0004 ! ! A18 A(1,9,15) 99.0911 -DE/DX = -0.0011 ! ! A19 A(10,9,11) 115.2847 -DE/DX = -0.0001 ! ! A20 A(10,9,15) 120.4254 -DE/DX = 0.0001 ! ! A21 A(11,9,15) 120.2005 -DE/DX = 0.0001 ! ! A22 A(4,12,13) 99.7231 -DE/DX = -0.0008 ! ! A23 A(4,12,14) 94.8381 -DE/DX = 0.0012 ! ! A24 A(4,12,15) 99.7831 -DE/DX = 0.001 ! ! A25 A(5,12,13) 87.2191 -DE/DX = -0.0007 ! ! A26 A(5,12,15) 123.7901 -DE/DX = 0.0015 ! ! A27 A(13,12,14) 114.8825 -DE/DX = 0.0002 ! ! A28 A(13,12,15) 119.7417 -DE/DX = 0.0 ! ! A29 A(14,12,15) 119.4391 -DE/DX = -0.0009 ! ! A30 A(9,15,12) 122.1141 -DE/DX = -0.0001 ! ! A31 A(9,15,16) 118.2626 -DE/DX = 0.0001 ! ! A32 A(12,15,16) 117.915 -DE/DX = 0.0 ! ! D1 D(2,1,7,4) 177.7229 -DE/DX = 0.0001 ! ! D2 D(2,1,7,8) 12.9636 -DE/DX = -0.0003 ! ! D3 D(3,1,7,4) -26.0721 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) 169.1686 -DE/DX = -0.0004 ! ! D5 D(9,1,7,4) 72.1996 -DE/DX = -0.0003 ! ! D6 D(9,1,7,8) -92.5597 -DE/DX = -0.0007 ! ! D7 D(2,1,9,10) 59.2511 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.7727 -DE/DX = -0.0001 ! ! D9 D(2,1,9,15) -177.8896 -DE/DX = -0.0001 ! ! D10 D(3,1,9,10) -56.7759 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -172.7997 -DE/DX = 0.0 ! ! D12 D(3,1,9,15) 66.0834 -DE/DX = 0.0 ! ! D13 D(7,1,9,10) -177.8931 -DE/DX = 0.0001 ! ! D14 D(7,1,9,11) 66.0831 -DE/DX = 0.0 ! ! D15 D(7,1,9,15) -55.0338 -DE/DX = 0.0 ! ! D16 D(6,4,5,14) -120.8045 -DE/DX = -0.0013 ! ! D17 D(7,4,5,14) 86.409 -DE/DX = 0.001 ! ! D18 D(5,4,7,1) -179.9627 -DE/DX = -0.0029 ! ! D19 D(5,4,7,8) -15.1542 -DE/DX = -0.0025 ! ! D20 D(6,4,7,1) 28.4834 -DE/DX = -0.0004 ! ! D21 D(6,4,7,8) -166.7082 -DE/DX = 0.0 ! ! D22 D(12,4,7,1) -72.8524 -DE/DX = 0.0007 ! ! D23 D(12,4,7,8) 91.9561 -DE/DX = 0.0011 ! ! D24 D(6,4,12,13) 56.6329 -DE/DX = -0.0002 ! ! D25 D(6,4,12,14) 172.9233 -DE/DX = 0.0001 ! ! D26 D(6,4,12,15) -66.0706 -DE/DX = -0.0003 ! ! D27 D(7,4,12,13) 177.6488 -DE/DX = -0.0002 ! ! D28 D(7,4,12,14) -66.0609 -DE/DX = 0.0001 ! ! D29 D(7,4,12,15) 54.9452 -DE/DX = -0.0003 ! ! D30 D(4,5,12,14) -122.7301 -DE/DX = -0.0007 ! ! D31 D(1,9,15,12) 72.1805 -DE/DX = 0.0 ! ! D32 D(1,9,15,16) -92.6095 -DE/DX = -0.0002 ! ! D33 D(10,9,15,12) 177.7315 -DE/DX = -0.0001 ! ! D34 D(10,9,15,16) 12.9415 -DE/DX = -0.0003 ! ! D35 D(11,9,15,12) -26.0718 -DE/DX = 0.0003 ! ! D36 D(11,9,15,16) 169.1382 -DE/DX = 0.0 ! ! D37 D(4,12,15,9) -72.8231 -DE/DX = -0.0009 ! ! D38 D(4,12,15,16) 92.0172 -DE/DX = -0.0007 ! ! D39 D(5,12,15,9) -71.6669 -DE/DX = -0.0005 ! ! D40 D(5,12,15,16) 93.1734 -DE/DX = -0.0003 ! ! D41 D(13,12,15,9) 179.9656 -DE/DX = -0.0007 ! ! D42 D(13,12,15,16) -15.1941 -DE/DX = -0.0005 ! ! D43 D(14,12,15,9) 28.4558 -DE/DX = 0.0008 ! ! D44 D(14,12,15,16) -166.7039 -DE/DX = 0.001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785069 -0.279140 -2.346196 2 1 0 2.720062 -0.796447 -2.453798 3 1 0 1.838011 0.787591 -2.442737 4 6 0 -0.631061 -0.311771 -2.391032 5 1 0 -1.536599 -0.860432 -2.572664 6 1 0 -0.709997 0.749310 -2.531394 7 6 0 0.599136 -0.934040 -2.565269 8 1 0 0.615349 -2.007608 -2.635449 9 6 0 1.721466 -0.171320 -0.109646 10 1 0 2.632076 0.375409 0.049365 11 1 0 1.803021 -1.235935 -0.009806 12 6 0 -0.693519 -0.215391 -0.198346 13 1 0 -1.624486 0.304150 -0.066015 14 1 0 -0.746487 -1.278672 -0.062478 15 6 0 0.504998 0.445178 0.043210 16 1 0 0.483150 1.518610 0.114142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073963 0.000000 3 H 1.072398 1.813095 0.000000 4 C 2.416767 3.386573 2.703255 0.000000 5 H 3.379744 4.258800 3.757772 1.074252 0.000000 6 H 2.705063 3.763070 2.549838 1.073231 1.810040 7 C 1.372343 2.128306 2.124580 1.389591 2.137015 8 H 2.107016 2.435103 3.056989 2.118760 2.439433 9 C 2.240051 2.623552 2.525155 3.280066 4.142019 10 H 2.623846 2.765288 2.647830 4.132289 5.077419 11 H 2.524777 2.647114 3.164654 3.528324 4.226382 12 C 3.280354 4.132460 3.528726 2.195691 2.600817 13 H 4.143008 5.078180 4.227459 2.602297 2.765369 14 H 3.552916 4.238858 4.076114 2.523962 2.664627 15 C 2.805794 3.561347 2.841496 2.790902 3.565884 16 H 3.313633 4.117959 2.984572 3.296613 4.118028 6 7 8 9 10 6 H 0.000000 7 C 2.132756 0.000000 8 H 3.060714 1.075982 0.000000 9 C 3.553089 2.805611 3.312874 0.000000 10 H 4.239053 3.561435 4.117546 1.073968 0.000000 11 H 4.076134 2.840928 2.983294 1.072392 1.813081 12 C 2.524685 2.791010 3.296157 2.417015 3.386736 13 H 2.666936 3.567054 4.118625 3.379848 4.258721 14 H 3.195245 2.862418 3.001021 2.705411 3.763400 15 C 2.863092 2.952163 3.633669 1.372308 2.128230 16 H 3.002380 3.634308 4.473472 2.106982 2.434951 11 12 13 14 15 11 H 0.000000 12 C 2.703658 0.000000 13 H 3.758034 1.074306 0.000000 14 H 2.550410 1.073234 1.810033 0.000000 15 C 2.124574 1.389656 2.136942 2.132849 0.000000 16 H 3.056950 2.118716 2.439159 3.060717 1.075995 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 -1.091717 1.205637 0.253623 2 1 0 -1.365871 2.128795 -0.221785 3 1 0 -0.894987 1.272957 1.305671 4 6 0 -1.067584 -1.211010 0.253194 5 1 0 -1.363469 -2.130003 -0.217891 6 1 0 -0.910374 -1.276825 1.312806 7 6 0 -1.443767 0.003633 -0.307245 8 1 0 -1.804845 0.000620 -1.320828 9 6 0 1.090158 1.206876 -0.253572 10 1 0 1.363606 2.130269 0.221799 11 1 0 0.892939 1.274108 -1.305527 12 6 0 1.068956 -1.210046 -0.253024 13 1 0 1.367370 -2.128448 0.217742 14 1 0 0.910983 -1.276228 -1.312504 15 6 0 1.443775 0.005259 0.307054 16 1 0 1.805716 0.002660 1.320344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5581591 3.6277939 2.3152669 ********************************************************************** 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 -- -11.17195 -11.17124 -11.16843 -11.16770 -11.15324 Alpha occ. eigenvalues -- -11.15322 -1.08861 -1.04007 -0.93886 -0.88008 Alpha occ. eigenvalues -- -0.75760 -0.74717 -0.65298 -0.63739 -0.60303 Alpha occ. eigenvalues -- -0.57940 -0.52967 -0.51345 -0.50361 -0.49554 Alpha occ. eigenvalues -- -0.47922 -0.30492 -0.29784 Alpha virt. eigenvalues -- 0.15418 0.17118 0.28196 0.28800 0.31356 Alpha virt. eigenvalues -- 0.31798 0.32707 0.32973 0.37679 0.38193 Alpha virt. eigenvalues -- 0.38737 0.38764 0.41719 0.53982 0.53985 Alpha virt. eigenvalues -- 0.58317 0.58737 0.87396 0.87941 0.88689 Alpha virt. eigenvalues -- 0.93193 0.98283 0.99860 1.05989 1.07091 Alpha virt. eigenvalues -- 1.07167 1.08206 1.11495 1.13345 1.18048 Alpha virt. eigenvalues -- 1.24066 1.30029 1.30405 1.31674 1.33954 Alpha virt. eigenvalues -- 1.34780 1.38089 1.40355 1.40982 1.43306 Alpha virt. eigenvalues -- 1.46187 1.51227 1.60714 1.64450 1.65918 Alpha virt. eigenvalues -- 1.75699 1.85694 1.96938 2.22726 2.25926 Alpha virt. eigenvalues -- 2.65034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.298932 0.390528 0.398176 -0.105348 0.003070 0.000687 2 H 0.390528 0.469676 -0.023456 0.003001 -0.000057 -0.000015 3 H 0.398176 -0.023456 0.467582 0.000473 -0.000013 0.001808 4 C -0.105348 0.003001 0.000473 5.298448 0.389153 0.395980 5 H 0.003070 -0.000057 -0.000013 0.389153 0.472241 -0.023692 6 H 0.000687 -0.000015 0.001808 0.395980 -0.023692 0.471121 7 C 0.455386 -0.046653 -0.051973 0.426876 -0.045842 -0.051604 8 H -0.041133 -0.002122 0.002200 -0.040392 -0.002115 0.002174 9 C 0.076644 -0.005264 -0.010513 -0.016490 0.000124 0.000312 10 H -0.005246 -0.000054 -0.000238 0.000109 0.000000 -0.000005 11 H -0.010528 -0.000239 0.000485 0.000301 -0.000005 0.000002 12 C -0.016472 0.000109 0.000301 0.116346 -0.007266 -0.011752 13 H 0.000123 0.000000 -0.000005 -0.007223 -0.000011 -0.000200 14 H 0.000313 -0.000005 0.000002 -0.011792 -0.000202 0.000498 15 C -0.033276 0.000450 -0.003694 -0.036088 0.000505 -0.003323 16 H 0.000073 -0.000006 0.000261 0.000186 -0.000007 0.000246 7 8 9 10 11 12 1 C 0.455386 -0.041133 0.076644 -0.005246 -0.010528 -0.016472 2 H -0.046653 -0.002122 -0.005264 -0.000054 -0.000239 0.000109 3 H -0.051973 0.002200 -0.010513 -0.000238 0.000485 0.000301 4 C 0.426876 -0.040392 -0.016490 0.000109 0.000301 0.116346 5 H -0.045842 -0.002115 0.000124 0.000000 -0.000005 -0.007266 6 H -0.051604 0.002174 0.000312 -0.000005 0.000002 -0.011752 7 C 5.270714 0.405711 -0.033322 0.000450 -0.003703 -0.036098 8 H 0.405711 0.463751 0.000071 -0.000006 0.000262 0.000188 9 C -0.033322 0.000071 5.299005 0.390537 0.398193 -0.105253 10 H 0.000450 -0.000006 0.390537 0.469697 -0.023461 0.002999 11 H -0.003703 0.000262 0.398193 -0.023461 0.467608 0.000471 12 C -0.036098 0.000188 -0.105253 0.002999 0.000471 5.298478 13 H 0.000504 -0.000007 0.003068 -0.000057 -0.000013 0.389157 14 H -0.003328 0.000247 0.000692 -0.000015 0.001806 0.395972 15 C -0.036969 0.000025 0.455390 -0.046665 -0.051975 0.426847 16 H 0.000026 0.000003 -0.041138 -0.002124 0.002200 -0.040409 13 14 15 16 1 C 0.000123 0.000313 -0.033276 0.000073 2 H 0.000000 -0.000005 0.000450 -0.000006 3 H -0.000005 0.000002 -0.003694 0.000261 4 C -0.007223 -0.011792 -0.036088 0.000186 5 H -0.000011 -0.000202 0.000505 -0.000007 6 H -0.000200 0.000498 -0.003323 0.000246 7 C 0.000504 -0.003328 -0.036969 0.000026 8 H -0.000007 0.000247 0.000025 0.000003 9 C 0.003068 0.000692 0.455390 -0.041138 10 H -0.000057 -0.000015 -0.046665 -0.002124 11 H -0.000013 0.001806 -0.051975 0.002200 12 C 0.389157 0.395972 0.426847 -0.040409 13 H 0.472296 -0.023705 -0.045855 -0.002118 14 H -0.023705 0.471176 -0.051598 0.002174 15 C -0.045855 -0.051598 5.270568 0.405708 16 H -0.002118 0.002174 0.405708 0.463776 Mulliken charges: 1 1 C -0.411930 2 H 0.214107 3 H 0.218603 4 C -0.413540 5 H 0.214119 6 H 0.217763 7 C -0.250174 8 H 0.211143 9 C -0.412056 10 H 0.214080 11 H 0.218594 12 C -0.413618 13 H 0.214046 14 H 0.217764 15 C -0.250049 16 H 0.211149 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020780 4 C 0.018342 7 C -0.039031 9 C 0.020618 12 C 0.018191 15 C -0.038901 Electronic spatial extent (au): = 597.4174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0044 Z= 0.0001 Tot= 0.0044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9253 YY= -35.6297 ZZ= -36.5904 XY= -0.0070 XZ= 1.9015 YZ= 0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2101 YY= 3.0854 ZZ= 2.1247 XY= -0.0070 XZ= 1.9015 YZ= 0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0143 YYY= 0.3917 ZZZ= 0.0002 XYY= 0.0022 XXY= -0.4071 XXZ= 0.0077 XZZ= -0.0044 YZZ= 0.0292 YYZ= -0.0022 XYZ= 0.0909 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.9524 YYYY= -307.8774 ZZZZ= -87.1391 XXXY= -0.0535 XXXZ= 13.6511 YYYX= -0.0208 YYYZ= 0.0117 ZZZX= 2.6020 ZZZY= 0.0020 XXYY= -116.9561 XXZZ= -79.3313 YYZZ= -68.7758 XXYZ= 0.0013 YYXZ= 4.1443 ZZXY= -0.0001 N-N= 2.273034822872D+02 E-N=-9.928718445523D+02 KE= 2.311060049329D+02 1|1| IMPERIAL COLLEGE-CHWS-111|FOpt|RHF|3-21G|C6H10|AAC211|21-Oct-2013 |0||# opt=modredundant hf/3-21g geom=connectivity||Title Card Required ||0,1|C,1.7850694848,-0.2791400277,-2.3461961404|H,2.7200619204,-0.796 4473566,-2.4537984548|H,1.8380114283,0.7875908405,-2.4427369153|C,-0.6 31061433,-0.3117705007,-2.3910315656|H,-1.536598526,-0.860431947,-2.57 26643507|H,-0.7099974804,0.7493104123,-2.5313938558|C,0.5991357017,-0. 9340404889,-2.5652692992|H,0.6153488204,-2.007608442,-2.6354493233|C,1 .7214664542,-0.1713202224,-0.1096461499|H,2.6320755754,0.3754089958,0. 0493651707|H,1.8030208263,-1.2359354584,-0.0098063809|C,-0.6935185905, -0.2153912814,-0.1983458088|H,-1.6244855734,0.3041497913,-0.0660153642 |H,-0.7464866981,-1.2786722569,-0.0624776381|C,0.5049982312,0.44517796 46,0.0432097723|H,0.4831500485,1.5186102174,0.1141423341||Version=EM64 W-G09RevD.01|State=1-A|HF=-231.6146522|RMSD=9.607e-009|RMSF=3.957e-003 |Dipole=0.0017124,0.0001067,0.0001622|Quadrupole=2.288755,1.9159074,-4 .2046624,0.0125362,0.1816453,-0.2292342|PG=C01 [X(C6H10)]||@ YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 17:38:32 2013.