Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2676. 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 02-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\PARTD_freqchair.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,18=120,38=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=1,75=-5/1,2,3; 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; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-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 1.44017 -0.0004 0.30488 H 1.80304 -0.00085 1.31783 C 1.07079 1.20773 -0.25339 H 0.89605 1.27522 -1.30982 C 1.06962 -1.20817 -0.25409 H 1.35739 -2.12964 0.2172 H 1.35841 2.12868 0.21906 H 0.89465 -1.27464 -1.31056 C -1.44038 0.00028 -0.30474 H -1.80412 -0.00003 -1.31737 C -1.07014 -1.20772 0.25403 H -0.89518 -1.2744 1.31048 C -1.07007 1.20822 0.25326 H -1.35794 2.12937 -0.21859 H -1.35845 -2.12897 -0.21736 H -0.89375 1.27559 1.30942 Add virtual bond connecting atoms C11 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms C13 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 5 11 D B 3 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3812 estimate D2E/DX2 ! ! R3 R(1,5) 1.3815 estimate D2E/DX2 ! ! R4 R(3,4) 1.0729 estimate D2E/DX2 ! ! R5 R(3,7) 1.0743 estimate D2E/DX2 ! ! R6 R(3,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(5,6) 1.0743 estimate D2E/DX2 ! ! R8 R(5,8) 1.0729 estimate D2E/DX2 ! ! R9 R(5,11) 2.1993 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3815 estimate D2E/DX2 ! ! R12 R(9,13) 1.3812 estimate D2E/DX2 ! ! R13 R(11,12) 1.0729 estimate D2E/DX2 ! ! R14 R(11,15) 1.0743 estimate D2E/DX2 ! ! R15 R(13,14) 1.0743 estimate D2E/DX2 ! ! R16 R(13,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1041 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.0995 estimate D2E/DX2 ! ! A3 A(3,1,5) 121.9681 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.7728 estimate D2E/DX2 ! ! A5 A(1,3,7) 120.0325 estimate D2E/DX2 ! ! A6 A(1,3,13) 99.6339 estimate D2E/DX2 ! ! A7 A(4,3,7) 115.0063 estimate D2E/DX2 ! ! A8 A(4,3,13) 93.9141 estimate D2E/DX2 ! ! A9 A(7,3,13) 99.1524 estimate D2E/DX2 ! ! A10 A(1,5,6) 120.0372 estimate D2E/DX2 ! ! A11 A(1,5,8) 119.7564 estimate D2E/DX2 ! ! A12 A(1,5,11) 99.631 estimate D2E/DX2 ! ! A13 A(6,5,8) 114.9945 estimate D2E/DX2 ! ! A14 A(6,5,11) 99.1749 estimate D2E/DX2 ! ! A15 A(8,5,11) 93.9475 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.0994 estimate D2E/DX2 ! ! A17 A(10,9,13) 118.1062 estimate D2E/DX2 ! ! A18 A(11,9,13) 121.9704 estimate D2E/DX2 ! ! A19 A(5,11,9) 99.641 estimate D2E/DX2 ! ! A20 A(5,11,12) 93.9461 estimate D2E/DX2 ! ! A21 A(5,11,15) 99.1811 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.756 estimate D2E/DX2 ! ! A23 A(9,11,15) 120.0302 estimate D2E/DX2 ! ! A24 A(12,11,15) 114.9951 estimate D2E/DX2 ! ! A25 A(3,13,9) 99.6521 estimate D2E/DX2 ! ! A26 A(3,13,14) 99.1956 estimate D2E/DX2 ! ! A27 A(3,13,16) 93.8297 estimate D2E/DX2 ! ! A28 A(9,13,14) 120.0419 estimate D2E/DX2 ! ! A29 A(9,13,16) 119.7811 estimate D2E/DX2 ! ! A30 A(14,13,16) 114.9975 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 167.6676 estimate D2E/DX2 ! ! D2 D(2,1,3,7) 14.3835 estimate D2E/DX2 ! ! D3 D(2,1,3,13) -92.1448 estimate D2E/DX2 ! ! D4 D(5,1,3,4) -28.0283 estimate D2E/DX2 ! ! D5 D(5,1,3,7) 178.6876 estimate D2E/DX2 ! ! D6 D(5,1,3,13) 72.1593 estimate D2E/DX2 ! ! D7 D(2,1,5,6) -14.4582 estimate D2E/DX2 ! ! D8 D(2,1,5,8) -167.6821 estimate D2E/DX2 ! ! D9 D(2,1,5,11) 92.0969 estimate D2E/DX2 ! ! D10 D(3,1,5,6) -178.763 estimate D2E/DX2 ! ! D11 D(3,1,5,8) 28.0131 estimate D2E/DX2 ! ! D12 D(3,1,5,11) -72.2079 estimate D2E/DX2 ! ! D13 D(1,3,13,9) -54.9584 estimate D2E/DX2 ! ! D14 D(1,3,13,14) -177.7759 estimate D2E/DX2 ! ! D15 D(1,3,13,16) 66.1282 estimate D2E/DX2 ! ! D16 D(4,3,13,9) 66.1365 estimate D2E/DX2 ! ! D17 D(4,3,13,14) -56.681 estimate D2E/DX2 ! ! D18 D(4,3,13,16) -172.7769 estimate D2E/DX2 ! ! D19 D(7,3,13,9) -177.7473 estimate D2E/DX2 ! ! D20 D(7,3,13,14) 59.4352 estimate D2E/DX2 ! ! D21 D(7,3,13,16) -56.6607 estimate D2E/DX2 ! ! D22 D(1,5,11,9) 55.0402 estimate D2E/DX2 ! ! D23 D(1,5,11,12) -66.0464 estimate D2E/DX2 ! ! D24 D(1,5,11,15) 177.8376 estimate D2E/DX2 ! ! D25 D(6,5,11,9) 177.84 estimate D2E/DX2 ! ! D26 D(6,5,11,12) 56.7534 estimate D2E/DX2 ! ! D27 D(6,5,11,15) -59.3626 estimate D2E/DX2 ! ! D28 D(8,5,11,9) -66.0453 estimate D2E/DX2 ! ! D29 D(8,5,11,12) 172.8682 estimate D2E/DX2 ! ! D30 D(8,5,11,15) 56.7521 estimate D2E/DX2 ! ! D31 D(10,9,11,5) 92.1478 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -167.6269 estimate D2E/DX2 ! ! D33 D(10,9,11,15) -14.419 estimate D2E/DX2 ! ! D34 D(13,9,11,5) -72.1755 estimate D2E/DX2 ! ! D35 D(13,9,11,12) 28.0499 estimate D2E/DX2 ! ! D36 D(13,9,11,15) -178.7423 estimate D2E/DX2 ! ! D37 D(10,9,13,3) -92.191 estimate D2E/DX2 ! ! D38 D(10,9,13,14) 14.4046 estimate D2E/DX2 ! ! D39 D(10,9,13,16) 167.7078 estimate D2E/DX2 ! ! D40 D(11,9,13,3) 72.1313 estimate D2E/DX2 ! ! D41 D(11,9,13,14) 178.7268 estimate D2E/DX2 ! ! D42 D(11,9,13,16) -27.9699 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440165 -0.000400 0.304878 2 1 0 1.803043 -0.000852 1.317825 3 6 0 1.070791 1.207733 -0.253394 4 1 0 0.896053 1.275219 -1.309820 5 6 0 1.069621 -1.208173 -0.254088 6 1 0 1.357391 -2.129643 0.217199 7 1 0 1.358410 2.128676 0.219064 8 1 0 0.894647 -1.274639 -1.310557 9 6 0 -1.440376 0.000281 -0.304740 10 1 0 -1.804121 -0.000025 -1.317369 11 6 0 -1.070143 -1.207716 0.254033 12 1 0 -0.895176 -1.274398 1.310480 13 6 0 -1.070074 1.208222 0.253262 14 1 0 -1.357945 2.129367 -0.218587 15 1 0 -1.358453 -2.128972 -0.217362 16 1 0 -0.893749 1.275594 1.309421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 C 1.381191 2.113196 0.000000 4 H 2.128500 3.058677 1.072905 0.000000 5 C 1.381471 2.113396 2.415906 2.704059 0.000000 6 H 2.132654 2.437567 3.382554 3.760014 1.074257 7 H 2.132372 2.437183 1.074280 1.810980 3.382578 8 H 2.128592 3.058776 2.703846 2.549858 1.072922 9 C 2.944343 3.626636 2.786851 2.845094 2.786218 10 H 3.627268 4.467201 3.294820 2.986176 3.293718 11 C 2.786009 3.292928 3.267335 3.532214 2.199267 12 H 2.843963 2.983683 3.531530 4.071244 2.512505 13 C 2.786527 3.293928 2.200001 2.512643 3.267210 14 H 3.555186 4.109774 2.597957 2.645915 4.127168 15 H 3.554689 4.108620 4.127484 4.226675 2.597068 16 H 2.843312 2.983634 2.511258 3.172352 3.531074 6 7 8 9 10 6 H 0.000000 7 H 4.258319 0.000000 8 H 1.810857 3.759969 0.000000 9 C 3.554785 3.554946 2.844191 0.000000 10 H 4.109176 4.110182 2.984633 1.075978 0.000000 11 C 2.596965 4.126815 2.512533 1.381505 2.113421 12 H 2.645896 4.225015 3.173846 2.128610 3.058725 13 C 4.127376 2.597295 3.531325 1.381163 2.113189 14 H 5.069726 2.751385 4.225379 2.132423 2.437357 15 H 2.750391 5.069455 2.646020 2.132619 2.437427 16 H 4.225662 2.643643 4.070176 2.128554 3.058760 11 12 13 14 15 11 C 0.000000 12 H 1.072911 0.000000 13 C 2.415938 2.704016 0.000000 14 H 3.382651 3.760029 1.074253 0.000000 15 H 1.074267 1.810862 3.382531 4.258340 0.000000 16 H 2.704032 2.549993 1.072894 1.810861 3.760065 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 -1.440165 -0.000400 -0.304878 2 1 0 -1.803043 -0.000852 -1.317825 3 6 0 -1.070791 1.207733 0.253394 4 1 0 -0.896053 1.275219 1.309820 5 6 0 -1.069621 -1.208173 0.254088 6 1 0 -1.357391 -2.129643 -0.217199 7 1 0 -1.358410 2.128676 -0.219064 8 1 0 -0.894647 -1.274639 1.310557 9 6 0 1.440376 0.000281 0.304740 10 1 0 1.804121 -0.000025 1.317369 11 6 0 1.070143 -1.207716 -0.254033 12 1 0 0.895176 -1.274398 -1.310480 13 6 0 1.070074 1.208222 -0.253262 14 1 0 1.357945 2.129367 0.218587 15 1 0 1.358453 -2.128972 0.217362 16 1 0 0.893749 1.275594 -1.309421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618861 3.6646738 2.3304443 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 227.7308051623 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 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) = -231.615200871 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0022 ********************************************************************** 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 -- -11.17053 -11.16987 -11.16963 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08959 -1.03944 -0.94008 -0.87942 Alpha occ. eigenvalues -- -0.75813 -0.74721 -0.65313 -0.63690 -0.60335 Alpha occ. eigenvalues -- -0.57883 -0.52961 -0.51243 -0.50424 -0.49621 Alpha occ. eigenvalues -- -0.47973 -0.30269 -0.30063 Alpha virt. eigenvalues -- 0.15814 0.16889 0.28180 0.28802 0.31314 Alpha virt. eigenvalues -- 0.31972 0.32722 0.32983 0.37699 0.38174 Alpha virt. eigenvalues -- 0.38743 0.38750 0.41747 0.53950 0.53997 Alpha virt. eigenvalues -- 0.58236 0.58629 0.87534 0.88086 0.88579 Alpha virt. eigenvalues -- 0.93208 0.98204 0.99648 1.06227 1.07157 Alpha virt. eigenvalues -- 1.07219 1.08351 1.11648 1.13240 1.18323 Alpha virt. eigenvalues -- 1.24305 1.30014 1.30328 1.31631 1.33880 Alpha virt. eigenvalues -- 1.34740 1.38113 1.40396 1.41092 1.43298 Alpha virt. eigenvalues -- 1.46201 1.51054 1.60783 1.64800 1.65629 Alpha virt. eigenvalues -- 1.75798 1.86371 1.97267 2.23393 2.26206 Alpha virt. eigenvalues -- 2.66261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272882 0.405892 0.441561 -0.051660 0.441033 -0.046082 2 H 0.405892 0.464228 -0.040907 0.002195 -0.040897 -0.002137 3 C 0.441561 -0.040907 5.304314 0.397125 -0.106044 0.003065 4 H -0.051660 0.002195 0.397125 0.469647 0.000582 -0.000016 5 C 0.441033 -0.040897 -0.106044 0.000582 5.304227 0.389689 6 H -0.046082 -0.002137 0.003065 -0.000016 0.389689 0.470935 7 H -0.046131 -0.002141 0.389719 -0.023614 0.003066 -0.000058 8 H -0.051665 0.002195 0.000590 0.001813 0.397081 -0.023619 9 C -0.038490 0.000026 -0.036267 -0.003744 -0.036351 0.000513 10 H 0.000026 0.000003 0.000130 0.000265 0.000134 -0.000007 11 C -0.036382 0.000130 -0.016859 0.000322 0.096753 -0.006608 12 H -0.003752 0.000267 0.000322 0.000002 -0.011878 -0.000246 13 C -0.036314 0.000134 0.095999 -0.011839 -0.016851 0.000124 14 H 0.000512 -0.000007 -0.006548 -0.000247 0.000123 0.000000 15 H 0.000514 -0.000007 0.000124 -0.000005 -0.006597 -0.000047 16 H -0.003762 0.000267 -0.011902 0.000525 0.000324 -0.000005 7 8 9 10 11 12 1 C -0.046131 -0.051665 -0.038490 0.000026 -0.036382 -0.003752 2 H -0.002141 0.002195 0.000026 0.000003 0.000130 0.000267 3 C 0.389719 0.000590 -0.036267 0.000130 -0.016859 0.000322 4 H -0.023614 0.001813 -0.003744 0.000265 0.000322 0.000002 5 C 0.003066 0.397081 -0.036351 0.000134 0.096753 -0.011878 6 H -0.000058 -0.023619 0.000513 -0.000007 -0.006608 -0.000246 7 H 0.470960 -0.000016 0.000513 -0.000007 0.000124 -0.000005 8 H -0.000016 0.469739 -0.003743 0.000266 -0.011875 0.000524 9 C 0.000513 -0.003743 5.272773 0.405892 0.441034 -0.051665 10 H -0.000007 0.000266 0.405892 0.464199 -0.040887 0.002195 11 C 0.000124 -0.011875 0.441034 -0.040887 5.304263 0.397091 12 H -0.000005 0.000524 -0.051665 0.002195 0.397091 0.469750 13 C -0.006571 0.000324 0.441564 -0.040904 -0.106017 0.000588 14 H -0.000047 -0.000005 -0.046109 -0.002139 0.003064 -0.000016 15 H 0.000000 -0.000245 -0.046093 -0.002139 0.389689 -0.023623 16 H -0.000248 0.000002 -0.051656 0.002195 0.000589 0.001812 13 14 15 16 1 C -0.036314 0.000512 0.000514 -0.003762 2 H 0.000134 -0.000007 -0.000007 0.000267 3 C 0.095999 -0.006548 0.000124 -0.011902 4 H -0.011839 -0.000247 -0.000005 0.000525 5 C -0.016851 0.000123 -0.006597 0.000324 6 H 0.000124 0.000000 -0.000047 -0.000005 7 H -0.006571 -0.000047 0.000000 -0.000248 8 H 0.000324 -0.000005 -0.000245 0.000002 9 C 0.441564 -0.046109 -0.046093 -0.051656 10 H -0.040904 -0.002139 -0.002139 0.002195 11 C -0.106017 0.003064 0.389689 0.000589 12 H 0.000588 -0.000016 -0.023623 0.001812 13 C 5.304239 0.389727 0.003065 0.397135 14 H 0.389727 0.470920 -0.000058 -0.023623 15 H 0.003065 -0.000058 0.470958 -0.000016 16 H 0.397135 -0.023623 -0.000016 0.469684 Mulliken charges: 1 1 C -0.248183 2 H 0.210759 3 C -0.414422 4 H 0.218650 5 C -0.414392 6 H 0.214501 7 H 0.214458 8 H 0.218634 9 C -0.248198 10 H 0.210780 11 C -0.414430 12 H 0.218634 13 C -0.414402 14 H 0.214453 15 H 0.214480 16 H 0.218680 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037424 3 C 0.018685 5 C 0.018743 9 C -0.037418 11 C 0.018684 13 C 0.018731 Electronic spatial extent (au): = 594.5865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9773 YY= -35.6214 ZZ= -36.6096 XY= -0.0017 XZ= 1.9071 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2412 YY= 3.1147 ZZ= 2.1265 XY= -0.0017 XZ= 1.9071 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0087 YYY= 0.0013 ZZZ= 0.0005 XYY= 0.0009 XXY= -0.0092 XXZ= 0.0082 XZZ= -0.0043 YZZ= 0.0021 YYZ= -0.0015 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8120 YYYY= -307.7492 ZZZZ= -87.0889 XXXY= -0.0088 XXXZ= 13.5723 YYYX= 0.0041 YYYZ= -0.0021 ZZZX= 2.5992 ZZZY= 0.0022 XXYY= -116.3952 XXZZ= -78.7400 YYZZ= -68.7619 XXYZ= 0.0048 YYXZ= 4.1309 ZZXY= -0.0062 N-N= 2.277308051623D+02 E-N=-9.937345184990D+02 KE= 2.311160436233D+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 -0.000009403 0.000015527 -0.000025697 2 1 0.000012263 -0.000003838 -0.000000579 3 6 -0.010828868 -0.000009347 0.002574158 4 1 -0.000016249 0.000003771 0.000005833 5 6 -0.011089164 0.000010993 0.002645043 6 1 0.000001065 0.000005820 0.000009342 7 1 -0.000005697 -0.000009378 -0.000021405 8 1 0.000004032 -0.000004112 0.000001544 9 6 0.000010389 -0.000016211 0.000023886 10 1 -0.000003551 0.000002544 -0.000005168 11 6 0.011070998 0.000022729 -0.002662284 12 1 0.000012462 -0.000006877 -0.000000379 13 6 0.010879644 -0.000006820 -0.002540807 14 1 0.000025707 0.000001032 -0.000015875 15 1 -0.000002898 0.000006032 0.000000793 16 1 -0.000060731 -0.000011865 0.000011596 ------------------------------------------------------------------- Cartesian Forces: Max 0.011089164 RMS 0.003254301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011375894 RMS 0.001698943 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071906 RMS(Int)= 0.00014018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439535 -0.000369 0.304966 2 1 0 1.802458 -0.000772 1.317897 3 6 0 1.069594 1.207694 -0.253106 4 1 0 0.894808 1.275199 -1.309523 5 6 0 1.069508 -1.208212 -0.254167 6 1 0 1.357600 -2.129639 0.217006 7 1 0 1.356933 2.128679 0.219441 8 1 0 0.894488 -1.274658 -1.310630 9 6 0 -1.439746 0.000312 -0.304828 10 1 0 -1.803536 0.000054 -1.317441 11 6 0 -1.070030 -1.207755 0.254113 12 1 0 -0.895017 -1.274418 1.310553 13 6 0 -1.068877 1.208183 0.252973 14 1 0 -1.356469 2.129370 -0.218964 15 1 0 -1.358661 -2.128969 -0.217169 16 1 0 -0.892504 1.275574 1.309123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 C 1.381201 2.113180 0.000000 4 H 2.128468 3.058638 1.072905 0.000000 5 C 1.381461 2.113413 2.415906 2.704002 0.000000 6 H 2.132661 2.437609 3.382565 3.759972 1.074257 7 H 2.132365 2.437142 1.074280 1.810999 3.382567 8 H 2.128624 3.058815 2.703903 2.549858 1.072922 9 C 2.943146 3.625621 2.785182 2.843395 2.785579 10 H 3.626253 4.466341 3.293339 2.984480 3.293150 11 C 2.785370 3.292361 3.266444 3.531375 2.199084 12 H 2.843332 2.983052 3.530666 4.070481 2.512387 13 C 2.784857 3.292446 2.197539 2.510368 3.266320 14 H 3.553579 4.108317 2.595464 2.643326 4.126264 15 H 3.554359 4.108324 4.126867 4.226077 2.597146 16 H 2.841613 2.981939 2.508983 3.170456 3.530235 6 7 8 9 10 6 H 0.000000 7 H 4.258319 0.000000 8 H 1.810839 3.760010 0.000000 9 C 3.554454 3.553340 2.843560 0.000000 10 H 4.108881 4.108724 2.984002 1.075978 0.000000 11 C 2.597043 4.125912 2.512414 1.381496 2.113437 12 H 2.646040 4.224083 3.173787 2.128643 3.058764 13 C 4.126759 2.594802 3.530461 1.381172 2.113172 14 H 5.069063 2.748590 4.224446 2.132416 2.437315 15 H 2.750742 5.068792 2.646164 2.132626 2.437469 16 H 4.225064 2.641054 4.069414 2.128522 3.058720 11 12 13 14 15 11 C 0.000000 12 H 1.072911 0.000000 13 C 2.415938 2.704073 0.000000 14 H 3.382640 3.760071 1.074253 0.000000 15 H 1.074267 1.810844 3.382542 4.258340 0.000000 16 H 2.703976 2.549994 1.072894 1.810879 3.760024 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 -1.439535 -0.000361 -0.304966 2 1 0 -1.802458 -0.000765 -1.317897 3 6 0 -1.069596 1.207702 0.253106 4 1 0 -0.894811 1.275208 1.309523 5 6 0 -1.069506 -1.208204 0.254167 6 1 0 -1.357596 -2.129631 -0.217006 7 1 0 -1.356937 2.128687 -0.219441 8 1 0 -0.894485 -1.274650 1.310630 9 6 0 1.439746 0.000324 0.304828 10 1 0 1.803536 0.000068 1.317441 11 6 0 1.070032 -1.207743 -0.254113 12 1 0 0.895019 -1.274407 -1.310553 13 6 0 1.068875 1.208195 -0.252973 14 1 0 1.356465 2.129383 0.218964 15 1 0 1.358665 -2.128957 0.217169 16 1 0 0.892502 1.275585 -1.309123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619509 3.6681044 2.3318144 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 227.7702027956 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\PARTD_freqchair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.615256483 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 0.000123377 -0.000262020 -0.000031688 2 1 0.000009552 -0.000011913 0.000001007 3 6 -0.011018027 0.000118805 0.002511674 4 1 0.000067112 0.000015818 -0.000012576 5 6 -0.010889079 0.000151108 0.002686354 6 1 -0.000014992 0.000005834 0.000021795 7 1 0.000037188 -0.000008197 -0.000041108 8 1 -0.000010620 -0.000000035 0.000007672 9 6 -0.000122445 -0.000293648 0.000029940 10 1 -0.000000799 -0.000005517 -0.000006774 11 6 0.010870936 0.000162882 -0.002703539 12 1 0.000027142 -0.000002812 -0.000006511 13 6 0.011068904 0.000121217 -0.002478610 14 1 -0.000017051 0.000002227 0.000003843 15 1 0.000013125 0.000006042 -0.000011661 16 1 -0.000144324 0.000000207 0.000030181 ------------------------------------------------------------------- Cartesian Forces: Max 0.011068904 RMS 0.003253018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011213817 RMS 0.001681277 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071898 RMS(Int)= 0.00014020 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439535 -0.000431 0.304966 2 1 0 1.802459 -0.000931 1.317897 3 6 0 1.070679 1.207771 -0.253473 4 1 0 0.895894 1.275239 -1.309893 5 6 0 1.068424 -1.208134 -0.253798 6 1 0 1.355915 -2.129645 0.217577 7 1 0 1.358618 2.128673 0.218871 8 1 0 0.893402 -1.274618 -1.310259 9 6 0 -1.439747 0.000249 -0.304828 10 1 0 -1.803536 -0.000105 -1.317442 11 6 0 -1.068946 -1.207678 0.253744 12 1 0 -0.893931 -1.274379 1.310181 13 6 0 -1.069962 1.208261 0.253341 14 1 0 -1.358153 2.129364 -0.218394 15 1 0 -1.356977 -2.128976 -0.217740 16 1 0 -0.893590 1.275614 1.309494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 C 1.381182 2.113213 0.000000 4 H 2.128532 3.058717 1.072905 0.000000 5 C 1.381480 2.113380 2.415906 2.704116 0.000000 6 H 2.132647 2.437526 3.382543 3.760056 1.074257 7 H 2.132380 2.437225 1.074280 1.810962 3.382589 8 H 2.128559 3.058736 2.703790 2.549858 1.072922 9 C 2.943147 3.625622 2.786213 2.844463 2.784549 10 H 3.626254 4.466342 3.294253 2.985545 3.292237 11 C 2.784339 3.291447 3.266444 3.531350 2.196805 12 H 2.842264 2.981987 3.530691 4.070481 2.510231 13 C 2.785889 3.293360 2.199818 2.512524 3.266320 14 H 3.554855 4.109479 2.598036 2.646060 4.126551 15 H 3.553083 4.107163 4.126581 4.225743 2.594575 16 H 2.842682 2.983004 2.511139 3.172293 3.530210 6 7 8 9 10 6 H 0.000000 7 H 4.258319 0.000000 8 H 1.810875 3.759927 0.000000 9 C 3.553179 3.554616 2.842492 0.000000 10 H 4.107719 4.109887 2.982937 1.075978 0.000000 11 C 2.594472 4.126199 2.510258 1.381514 2.113404 12 H 2.643308 4.224417 3.171950 2.128578 3.058685 13 C 4.126472 2.597373 3.530486 1.381154 2.113205 14 H 5.069063 2.751736 4.224780 2.132430 2.437398 15 H 2.747596 5.068792 2.643431 2.132612 2.437385 16 H 4.224731 2.643787 4.069414 2.128586 3.058799 11 12 13 14 15 11 C 0.000000 12 H 1.072911 0.000000 13 C 2.415939 2.703959 0.000000 14 H 3.382662 3.759988 1.074253 0.000000 15 H 1.074267 1.810881 3.382520 4.258340 0.000000 16 H 2.704089 2.549993 1.072894 1.810842 3.760107 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 -1.439535 -0.000444 -0.304966 2 1 0 -1.802459 -0.000944 -1.317897 3 6 0 -1.070681 1.207760 0.253473 4 1 0 -0.895896 1.275227 1.309893 5 6 0 -1.068422 -1.208146 0.253798 6 1 0 -1.355912 -2.129658 -0.217577 7 1 0 -1.358622 2.128660 -0.218871 8 1 0 -0.893400 -1.274630 1.310259 9 6 0 1.439747 0.000241 0.304828 10 1 0 1.803536 -0.000113 1.317442 11 6 0 1.068948 -1.207686 -0.253744 12 1 0 0.893933 -1.274388 -1.310181 13 6 0 1.069960 1.208252 -0.253341 14 1 0 1.358150 2.129356 0.218394 15 1 0 1.356980 -2.128984 0.217740 16 1 0 0.893588 1.275606 -1.309494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619522 3.6681032 2.3318136 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 227.7702033167 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\PARTD_freqchair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.615257557 A.U. after 8 cycles NFock= 8 Conv=0.94D-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 0.000123531 0.000293375 -0.000031492 2 1 0.000009517 0.000004250 0.000001031 3 6 -0.010628734 -0.000149737 0.002615565 4 1 -0.000030945 -0.000000308 0.000011954 5 6 -0.011279082 -0.000117240 0.002582853 6 1 0.000044105 0.000004624 -0.000010439 7 1 -0.000021726 -0.000009374 -0.000008995 8 1 0.000087339 -0.000016217 -0.000016936 9 6 -0.000122308 0.000261595 0.000029612 10 1 -0.000000867 0.000010624 -0.000006757 11 6 0.011260852 -0.000105570 -0.002600143 12 1 -0.000070901 -0.000018953 0.000018105 13 6 0.010679482 -0.000147044 -0.002582062 14 1 0.000041697 0.000001036 -0.000028304 15 1 -0.000045899 0.000004850 0.000020564 16 1 -0.000046060 -0.000015910 0.000005443 ------------------------------------------------------------------- Cartesian Forces: Max 0.011279082 RMS 0.003254058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011297987 RMS 0.001681380 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04996 0.00790 0.01524 0.01792 0.02377 Eigenvalues --- 0.02414 0.03566 0.04671 0.06018 0.06104 Eigenvalues --- 0.06213 0.06346 0.06740 0.07183 0.07291 Eigenvalues --- 0.07920 0.07993 0.07995 0.08311 0.08370 Eigenvalues --- 0.08962 0.09376 0.11170 0.13943 0.15171 Eigenvalues --- 0.15473 0.16911 0.22055 0.36484 0.36485 Eigenvalues --- 0.36695 0.36696 0.36697 0.36698 0.36864 Eigenvalues --- 0.36865 0.36866 0.36867 0.44547 0.48152 Eigenvalues --- 0.48859 0.48879 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 0.62258 -0.60910 0.11278 0.11275 -0.11109 A12 R2 R12 R11 R3 1 -0.11104 0.09009 0.09007 -0.08983 -0.08982 RFO step: Lambda0=1.786498596D-06 Lambda=-6.90424523D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.03283927 RMS(Int)= 0.00127070 Iteration 2 RMS(Cart)= 0.00169725 RMS(Int)= 0.00018878 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00018878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00014 0.00014 2.03346 R2 2.61007 -0.00002 0.00000 0.00219 0.00219 2.61226 R3 2.61060 -0.00002 0.00000 0.00309 0.00309 2.61369 R4 2.02750 0.00000 0.00000 0.00014 0.00014 2.02763 R5 2.03010 -0.00002 0.00000 0.00053 0.00053 2.03063 R6 4.15740 -0.01116 0.00000 -0.21137 -0.21137 3.94603 R7 2.03005 0.00000 0.00000 0.00058 0.00058 2.03063 R8 2.02753 0.00000 0.00000 0.00018 0.00018 2.02771 R9 4.15601 -0.01138 0.00000 -0.20300 -0.20301 3.95301 R10 2.03330 0.00001 0.00000 0.00015 0.00015 2.03345 R11 2.61067 -0.00003 0.00000 0.00307 0.00307 2.61373 R12 2.61002 -0.00001 0.00000 0.00221 0.00221 2.61223 R13 2.02751 0.00000 0.00000 0.00019 0.00019 2.02770 R14 2.03007 0.00000 0.00000 0.00057 0.00057 2.03064 R15 2.03004 0.00000 0.00000 0.00057 0.00057 2.03061 R16 2.02748 0.00000 0.00000 0.00014 0.00014 2.02762 A1 2.06131 0.00000 0.00000 0.00276 0.00269 2.06400 A2 2.06122 0.00000 0.00000 0.00289 0.00283 2.06405 A3 2.12875 0.00000 0.00000 -0.01485 -0.01542 2.11332 A4 2.09043 0.00001 0.00000 -0.00570 -0.00628 2.08415 A5 2.09496 0.00000 0.00000 -0.00755 -0.00780 2.08717 A6 1.73894 -0.00002 0.00000 0.01985 0.02007 1.75901 A7 2.00724 -0.00001 0.00000 -0.00637 -0.00665 2.00058 A8 1.63911 -0.00001 0.00000 0.01593 0.01595 1.65506 A9 1.73054 0.00002 0.00000 0.00779 0.00773 1.73827 A10 2.09504 0.00000 0.00000 -0.00726 -0.00751 2.08753 A11 2.09014 -0.00001 0.00000 -0.00618 -0.00675 2.08340 A12 1.73889 0.00003 0.00000 0.01847 0.01868 1.75757 A13 2.00703 0.00000 0.00000 -0.00646 -0.00677 2.00026 A14 1.73093 -0.00001 0.00000 0.00879 0.00873 1.73966 A15 1.63969 -0.00001 0.00000 0.01690 0.01692 1.65661 A16 2.06122 0.00000 0.00000 0.00292 0.00285 2.06407 A17 2.06134 0.00000 0.00000 0.00275 0.00269 2.06403 A18 2.12879 0.00000 0.00000 -0.01486 -0.01544 2.11335 A19 1.73906 0.00001 0.00000 0.01840 0.01861 1.75767 A20 1.63967 0.00000 0.00000 0.01690 0.01692 1.65659 A21 1.73104 -0.00001 0.00000 0.00876 0.00871 1.73975 A22 2.09014 0.00000 0.00000 -0.00615 -0.00671 2.08342 A23 2.09492 0.00000 0.00000 -0.00724 -0.00749 2.08744 A24 2.00704 0.00000 0.00000 -0.00648 -0.00679 2.00025 A25 1.73926 -0.00003 0.00000 0.01973 0.01995 1.75921 A26 1.73129 -0.00001 0.00000 0.00755 0.00749 1.73878 A27 1.63764 0.00005 0.00000 0.01655 0.01656 1.65420 A28 2.09513 0.00000 0.00000 -0.00762 -0.00787 2.08726 A29 2.09058 -0.00001 0.00000 -0.00578 -0.00637 2.08421 A30 2.00708 0.00000 0.00000 -0.00630 -0.00659 2.00049 D1 2.92635 0.00001 0.00000 -0.02230 -0.02224 2.90411 D2 0.25104 -0.00001 0.00000 0.02689 0.02681 0.27785 D3 -1.60823 -0.00002 0.00000 0.00715 0.00716 -1.60107 D4 -0.48919 0.00001 0.00000 -0.06038 -0.06023 -0.54941 D5 3.11869 -0.00001 0.00000 -0.01119 -0.01118 3.10751 D6 1.25942 -0.00002 0.00000 -0.03093 -0.03083 1.22859 D7 -0.25234 0.00000 0.00000 -0.02576 -0.02569 -0.27803 D8 -2.92660 0.00001 0.00000 0.02399 0.02393 -2.90267 D9 1.60739 0.00000 0.00000 -0.00562 -0.00562 1.60177 D10 -3.12000 0.00000 0.00000 0.01233 0.01232 -3.10768 D11 0.48892 0.00001 0.00000 0.06209 0.06194 0.55086 D12 -1.26027 0.00000 0.00000 0.03248 0.03239 -1.22788 D13 -0.95920 -0.00001 0.00000 -0.00446 -0.00434 -0.96354 D14 -3.10278 0.00000 0.00000 -0.00467 -0.00463 -3.10741 D15 1.15415 -0.00001 0.00000 -0.00291 -0.00276 1.15139 D16 1.15430 0.00000 0.00000 -0.00291 -0.00278 1.15152 D17 -0.98927 0.00000 0.00000 -0.00312 -0.00307 -0.99234 D18 -3.01553 -0.00001 0.00000 -0.00136 -0.00120 -3.01673 D19 -3.10228 -0.00001 0.00000 -0.00483 -0.00480 -3.10708 D20 1.03734 0.00000 0.00000 -0.00504 -0.00510 1.03224 D21 -0.98892 -0.00001 0.00000 -0.00328 -0.00323 -0.99214 D22 0.96063 -0.00001 0.00000 0.00226 0.00213 0.96276 D23 -1.15273 -0.00001 0.00000 0.00117 0.00104 -1.15169 D24 3.10385 -0.00001 0.00000 0.00284 0.00279 3.10664 D25 3.10389 -0.00001 0.00000 0.00284 0.00279 3.10668 D26 0.99053 -0.00001 0.00000 0.00175 0.00170 0.99224 D27 -1.03607 0.00000 0.00000 0.00341 0.00345 -1.03262 D28 -1.15271 -0.00001 0.00000 0.00119 0.00106 -1.15165 D29 3.01712 -0.00001 0.00000 0.00010 -0.00002 3.01709 D30 0.99051 0.00000 0.00000 0.00177 0.00173 0.99224 D31 1.60828 -0.00002 0.00000 -0.00587 -0.00587 1.60241 D32 -2.92564 -0.00001 0.00000 0.02370 0.02364 -2.90200 D33 -0.25166 -0.00001 0.00000 -0.02594 -0.02586 -0.27752 D34 -1.25970 -0.00002 0.00000 0.03227 0.03217 -1.22753 D35 0.48956 -0.00001 0.00000 0.06184 0.06169 0.55125 D36 -3.11964 -0.00001 0.00000 0.01219 0.01218 -3.10746 D37 -1.60904 0.00001 0.00000 0.00737 0.00738 -1.60165 D38 0.25141 -0.00002 0.00000 0.02672 0.02664 0.27805 D39 2.92705 -0.00003 0.00000 -0.02270 -0.02265 2.90441 D40 1.25893 0.00001 0.00000 -0.03074 -0.03064 1.22829 D41 3.11937 -0.00002 0.00000 -0.01139 -0.01138 3.10799 D42 -0.48817 -0.00003 0.00000 -0.06082 -0.06067 -0.54883 Item Value Threshold Converged? Maximum Force 0.011376 0.000450 NO RMS Force 0.001699 0.000300 NO Maximum Displacement 0.103662 0.001800 NO RMS Displacement 0.034309 0.001200 NO Predicted change in Energy=-3.473935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413232 0.000048 0.309767 2 1 0 1.781388 0.000221 1.320887 3 6 0 1.015936 1.203495 -0.242288 4 1 0 0.856198 1.270276 -1.301206 5 6 0 1.017097 -1.204438 -0.242748 6 1 0 1.313897 -2.125739 0.223944 7 1 0 1.311742 2.124867 0.224888 8 1 0 0.858923 -1.270838 -1.301964 9 6 0 -1.413334 0.000746 -0.309669 10 1 0 -1.782100 0.001101 -1.320563 11 6 0 -1.017635 -1.203974 0.242706 12 1 0 -0.859464 -1.270585 1.301902 13 6 0 -1.015228 1.203983 0.242218 14 1 0 -1.311050 2.125549 -0.224547 15 1 0 -1.314969 -2.125062 -0.224079 16 1 0 -0.854548 1.270622 1.300995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076059 0.000000 3 C 1.382350 2.115964 0.000000 4 H 2.125794 3.056859 1.072978 0.000000 5 C 1.383106 2.116672 2.407933 2.696374 0.000000 6 H 2.129837 2.437528 3.374900 3.750799 1.074564 7 H 2.128934 2.436371 1.074562 1.807432 3.374874 8 H 2.126049 3.057103 2.696272 2.541115 1.073017 9 C 2.893644 3.586776 2.711548 2.783096 2.713658 10 H 3.587217 4.435731 3.230701 2.927763 3.232725 11 C 2.713537 3.232196 3.188500 3.466529 2.091841 12 H 2.786394 2.930769 3.467379 4.021895 2.431419 13 C 2.711354 3.230113 2.088151 2.426682 3.188421 14 H 3.496422 4.058148 2.503071 2.566642 4.063178 15 H 3.499167 4.060933 4.063587 4.171629 2.507275 16 H 2.782035 2.926170 2.425889 3.114177 3.465850 6 7 8 9 10 6 H 0.000000 7 H 4.250607 0.000000 8 H 1.807277 3.750618 0.000000 9 C 3.499210 3.496238 2.786526 0.000000 10 H 4.061299 4.058406 2.931412 1.076055 0.000000 11 C 2.507198 4.062942 2.431449 1.383129 2.116700 12 H 2.572310 4.171713 3.119771 2.126080 3.057085 13 C 4.063521 2.502622 3.467229 1.382333 2.115963 14 H 5.016467 2.661021 4.171937 2.128966 2.436476 15 H 2.666770 5.016282 2.572420 2.129803 2.437429 16 H 4.171026 2.565259 4.021243 2.125808 3.056893 11 12 13 14 15 11 C 0.000000 12 H 1.073011 0.000000 13 C 2.407958 2.696420 0.000000 14 H 3.374928 3.750695 1.074554 0.000000 15 H 1.074569 1.807272 3.374880 4.250613 0.000000 16 H 2.696330 2.541212 1.072971 1.807366 3.750801 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 -1.417597 0.000072 -0.289089 2 1 0 -1.800481 0.000250 -1.294725 3 6 0 -1.012267 1.203514 0.257105 4 1 0 -0.837079 1.270294 1.313576 5 6 0 -1.013446 -1.204418 0.257580 6 1 0 -1.317040 -2.125716 -0.204727 7 1 0 -1.314855 2.124890 -0.205701 8 1 0 -0.839819 -1.270820 1.314373 9 6 0 1.417715 0.000741 0.288997 10 1 0 1.801207 0.001091 1.294397 11 6 0 1.013978 -1.203975 -0.257540 12 1 0 0.840353 -1.270584 -1.314313 13 6 0 1.011604 1.203982 -0.257016 14 1 0 1.314221 2.125545 0.205379 15 1 0 1.318089 -2.125066 0.204852 16 1 0 0.835478 1.270623 -1.313333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5957051 3.9021078 2.4281004 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 230.6053414052 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\PARTD_freqchair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000001 -0.006566 0.000004 Ang= 0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.618538982 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002928603 -0.000811145 0.000765886 2 1 -0.000118454 -0.000023255 -0.000093479 3 6 -0.006521378 0.002010963 0.000784179 4 1 0.001081827 0.000286473 -0.000476272 5 6 -0.006174974 -0.001208564 0.001191427 6 1 0.000446766 -0.000404298 -0.000190396 7 1 0.000536532 0.000441800 -0.000286631 8 1 0.000820710 -0.000286263 -0.000412055 9 6 -0.002930058 -0.000828881 -0.000764898 10 1 0.000128026 -0.000020952 0.000088948 11 6 0.006161809 -0.001202766 -0.001206732 12 1 -0.000811727 -0.000284544 0.000413193 13 6 0.006546006 0.002011789 -0.000763434 14 1 -0.000516742 0.000443842 0.000265284 15 1 -0.000447313 -0.000405143 0.000196354 16 1 -0.001129633 0.000280943 0.000488626 ------------------------------------------------------------------- Cartesian Forces: Max 0.006546006 RMS 0.002056929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003711643 RMS 0.000825990 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04980 0.00816 0.01448 0.01859 0.02388 Eigenvalues --- 0.02438 0.03562 0.04607 0.06028 0.06150 Eigenvalues --- 0.06265 0.06328 0.06900 0.07165 0.07304 Eigenvalues --- 0.07842 0.07998 0.08010 0.08429 0.08454 Eigenvalues --- 0.09093 0.09409 0.11327 0.14188 0.14967 Eigenvalues --- 0.15308 0.16924 0.22067 0.36484 0.36485 Eigenvalues --- 0.36695 0.36696 0.36697 0.36701 0.36864 Eigenvalues --- 0.36866 0.36866 0.36868 0.44414 0.48005 Eigenvalues --- 0.48860 0.49003 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 0.62105 -0.61209 0.11269 0.11266 -0.11037 A12 R2 R12 R11 R3 1 -0.11031 0.09046 0.09044 -0.08971 -0.08970 RFO step: Lambda0=1.612662024D-08 Lambda=-1.59880502D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01978710 RMS(Int)= 0.00036686 Iteration 2 RMS(Cart)= 0.00026605 RMS(Int)= 0.00026249 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03346 -0.00013 0.00000 -0.00054 -0.00054 2.03292 R2 2.61226 0.00301 0.00000 0.01198 0.01197 2.62423 R3 2.61369 0.00210 0.00000 0.01066 0.01067 2.62436 R4 2.02763 0.00033 0.00000 0.00168 0.00168 2.02931 R5 2.03063 0.00040 0.00000 0.00238 0.00238 2.03301 R6 3.94603 -0.00340 0.00000 -0.14340 -0.14340 3.80264 R7 2.03063 0.00039 0.00000 0.00232 0.00232 2.03295 R8 2.02771 0.00030 0.00000 0.00164 0.00164 2.02935 R9 3.95301 -0.00371 0.00000 -0.14717 -0.14717 3.80584 R10 2.03345 -0.00013 0.00000 -0.00054 -0.00054 2.03291 R11 2.61373 0.00209 0.00000 0.01063 0.01063 2.62437 R12 2.61223 0.00302 0.00000 0.01201 0.01200 2.62423 R13 2.02770 0.00031 0.00000 0.00165 0.00165 2.02935 R14 2.03064 0.00039 0.00000 0.00231 0.00231 2.03296 R15 2.03061 0.00041 0.00000 0.00239 0.00239 2.03300 R16 2.02762 0.00033 0.00000 0.00169 0.00169 2.02931 A1 2.06400 -0.00009 0.00000 -0.00137 -0.00146 2.06254 A2 2.06405 -0.00013 0.00000 -0.00180 -0.00188 2.06218 A3 2.11332 0.00017 0.00000 -0.00832 -0.00898 2.10434 A4 2.08415 -0.00027 0.00000 -0.00926 -0.01008 2.07407 A5 2.08717 0.00010 0.00000 -0.00633 -0.00674 2.08043 A6 1.75901 -0.00007 0.00000 0.01907 0.01918 1.77819 A7 2.00058 -0.00028 0.00000 -0.01292 -0.01350 1.98708 A8 1.65506 0.00069 0.00000 0.02523 0.02531 1.68036 A9 1.73827 0.00028 0.00000 0.01317 0.01314 1.75141 A10 2.08753 0.00002 0.00000 -0.00688 -0.00728 2.08025 A11 2.08340 -0.00018 0.00000 -0.00848 -0.00927 2.07413 A12 1.75757 0.00013 0.00000 0.01996 0.02008 1.77766 A13 2.00026 -0.00022 0.00000 -0.01230 -0.01282 1.98744 A14 1.73966 0.00019 0.00000 0.01205 0.01203 1.75169 A15 1.65661 0.00042 0.00000 0.02355 0.02360 1.68022 A16 2.06407 -0.00014 0.00000 -0.00181 -0.00189 2.06218 A17 2.06403 -0.00009 0.00000 -0.00138 -0.00147 2.06256 A18 2.11335 0.00017 0.00000 -0.00833 -0.00900 2.10436 A19 1.75767 0.00012 0.00000 0.01986 0.01999 1.77766 A20 1.65659 0.00043 0.00000 0.02356 0.02361 1.68020 A21 1.73975 0.00019 0.00000 0.01200 0.01198 1.75172 A22 2.08342 -0.00018 0.00000 -0.00848 -0.00926 2.07416 A23 2.08744 0.00003 0.00000 -0.00682 -0.00721 2.08022 A24 2.00025 -0.00022 0.00000 -0.01230 -0.01282 1.98743 A25 1.75921 -0.00008 0.00000 0.01890 0.01901 1.77822 A26 1.73878 0.00026 0.00000 0.01277 0.01274 1.75152 A27 1.65420 0.00074 0.00000 0.02601 0.02608 1.68028 A28 2.08726 0.00010 0.00000 -0.00643 -0.00683 2.08043 A29 2.08421 -0.00028 0.00000 -0.00931 -0.01014 2.07406 A30 2.00049 -0.00027 0.00000 -0.01285 -0.01344 1.98706 D1 2.90411 -0.00055 0.00000 -0.03158 -0.03140 2.87271 D2 0.27785 0.00048 0.00000 0.03335 0.03321 0.31107 D3 -1.60107 0.00015 0.00000 0.00729 0.00727 -1.59380 D4 -0.54941 -0.00079 0.00000 -0.07352 -0.07327 -0.62268 D5 3.10751 0.00024 0.00000 -0.00859 -0.00866 3.09885 D6 1.22859 -0.00009 0.00000 -0.03465 -0.03460 1.19399 D7 -0.27803 -0.00041 0.00000 -0.03253 -0.03238 -0.31041 D8 -2.90267 0.00045 0.00000 0.03020 0.03005 -2.87263 D9 1.60177 -0.00008 0.00000 -0.00744 -0.00740 1.59437 D10 -3.10768 -0.00017 0.00000 0.00934 0.00941 -3.09827 D11 0.55086 0.00068 0.00000 0.07207 0.07184 0.62270 D12 -1.22788 0.00016 0.00000 0.03443 0.03439 -1.19349 D13 -0.96354 0.00024 0.00000 0.00524 0.00533 -0.95821 D14 -3.10741 0.00007 0.00000 0.00167 0.00172 -3.10569 D15 1.15139 0.00014 0.00000 0.00669 0.00682 1.15821 D16 1.15152 0.00014 0.00000 0.00659 0.00672 1.15824 D17 -0.99234 -0.00003 0.00000 0.00303 0.00310 -0.98924 D18 -3.01673 0.00003 0.00000 0.00805 0.00821 -3.00852 D19 -3.10708 0.00006 0.00000 0.00140 0.00143 -3.10564 D20 1.03224 -0.00011 0.00000 -0.00217 -0.00218 1.03006 D21 -0.99214 -0.00004 0.00000 0.00285 0.00292 -0.98922 D22 0.96276 -0.00016 0.00000 -0.00502 -0.00512 0.95764 D23 -1.15169 -0.00012 0.00000 -0.00690 -0.00703 -1.15872 D24 3.10664 -0.00002 0.00000 -0.00183 -0.00186 3.10478 D25 3.10668 -0.00002 0.00000 -0.00186 -0.00188 3.10480 D26 0.99224 0.00002 0.00000 -0.00373 -0.00380 0.98844 D27 -1.03262 0.00011 0.00000 0.00133 0.00137 -1.03125 D28 -1.15165 -0.00011 0.00000 -0.00691 -0.00704 -1.15869 D29 3.01709 -0.00007 0.00000 -0.00879 -0.00896 3.00814 D30 0.99224 0.00002 0.00000 -0.00372 -0.00379 0.98845 D31 1.60241 -0.00009 0.00000 -0.00788 -0.00785 1.59456 D32 -2.90200 0.00043 0.00000 0.02971 0.02956 -2.87244 D33 -0.27752 -0.00041 0.00000 -0.03287 -0.03273 -0.31025 D34 -1.22753 0.00014 0.00000 0.03414 0.03410 -1.19343 D35 0.55125 0.00067 0.00000 0.07174 0.07151 0.62276 D36 -3.10746 -0.00017 0.00000 0.00916 0.00922 -3.09824 D37 -1.60165 0.00017 0.00000 0.00770 0.00768 -1.59398 D38 0.27805 0.00047 0.00000 0.03313 0.03299 0.31104 D39 2.90441 -0.00057 0.00000 -0.03197 -0.03179 2.87261 D40 1.22829 -0.00008 0.00000 -0.03440 -0.03435 1.19394 D41 3.10799 0.00022 0.00000 -0.00897 -0.00904 3.09895 D42 -0.54883 -0.00082 0.00000 -0.07407 -0.07382 -0.62266 Item Value Threshold Converged? Maximum Force 0.003712 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.071916 0.001800 NO RMS Displacement 0.019759 0.001200 NO Predicted change in Energy=-8.624443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402483 -0.000218 0.308286 2 1 0 1.773796 -0.000391 1.317946 3 6 0 0.978795 1.205817 -0.234313 4 1 0 0.844938 1.276849 -1.297432 5 6 0 0.979040 -1.206388 -0.234378 6 1 0 1.288479 -2.127136 0.228002 7 1 0 1.288386 2.126753 0.227659 8 1 0 0.845191 -1.277482 -1.297516 9 6 0 -1.402466 0.000509 -0.308241 10 1 0 -1.773951 0.000556 -1.317835 11 6 0 -0.979620 -1.205911 0.234341 12 1 0 -0.845789 -1.277171 1.297468 13 6 0 -0.978131 1.206309 0.234374 14 1 0 -1.287355 2.127419 -0.227496 15 1 0 -1.289558 -2.126460 -0.228109 16 1 0 -0.844154 1.277219 1.297486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075772 0.000000 3 C 1.388685 2.120489 0.000000 4 H 2.126050 3.055213 1.073865 0.000000 5 C 1.388752 2.120324 2.412204 2.704539 0.000000 6 H 2.131484 2.438556 3.379085 3.756434 1.075791 7 H 2.131555 2.439076 1.075820 1.801357 3.379201 8 H 2.126165 3.055144 2.704629 2.554330 1.073886 9 C 2.871906 3.568350 2.669950 2.767375 2.670885 10 H 3.568473 4.419711 3.194414 2.913403 3.195239 11 C 2.670876 3.195118 3.141888 3.440849 2.013964 12 H 2.768360 2.914243 3.441031 4.014360 2.383603 13 C 2.669923 3.194269 2.012269 2.382223 3.141871 14 H 3.471185 4.035667 2.446391 2.532766 4.031236 15 H 3.472133 4.036656 4.031071 4.157167 2.448083 16 H 2.767262 2.913137 2.382153 3.096229 3.440777 6 7 8 9 10 6 H 0.000000 7 H 4.253890 0.000000 8 H 1.801561 3.756514 0.000000 9 C 3.472120 3.471136 2.768373 0.000000 10 H 4.036727 4.035737 2.914395 1.075770 0.000000 11 C 2.448055 4.031197 2.383620 1.388756 2.120325 12 H 2.534028 4.157631 3.097314 2.126184 3.055141 13 C 4.031057 2.446295 3.440989 1.388685 2.120500 14 H 4.994361 2.615646 4.157649 2.131553 2.439090 15 H 2.618075 4.994331 2.534078 2.131471 2.438512 16 H 4.157109 2.532580 4.014277 2.126044 3.055208 11 12 13 14 15 11 C 0.000000 12 H 1.073884 0.000000 13 C 2.412220 2.704692 0.000000 14 H 3.379213 3.756559 1.075819 0.000000 15 H 1.075794 1.801557 3.379087 4.253880 0.000000 16 H 2.704545 2.554391 1.073865 1.801344 3.756443 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 -1.409225 0.000021 -0.275750 2 1 0 -1.803794 -0.000065 -1.276550 3 6 0 -0.972883 1.205968 0.256924 4 1 0 -0.814457 1.276955 1.316663 5 6 0 -0.973560 -1.206236 0.256955 6 1 0 -1.293777 -2.126920 -0.198159 7 1 0 -1.292912 2.126970 -0.197749 8 1 0 -0.815168 -1.277376 1.316711 9 6 0 1.409234 0.000233 0.275730 10 1 0 1.803973 0.000193 1.276461 11 6 0 0.973734 -1.206100 -0.256946 12 1 0 0.815334 -1.277315 -1.316694 13 6 0 0.972677 1.206120 -0.256905 14 1 0 1.292667 2.127165 0.197704 15 1 0 1.294121 -2.126715 0.198196 16 1 0 0.814157 1.277076 -1.316632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925175 4.0583353 2.4802544 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 232.0609148090 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\PARTD_freqchair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000003 -0.004289 0.000083 Ang= -0.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724635. 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) = -231.619284896 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001546550 -0.000304859 0.000791033 2 1 -0.000035278 0.000023402 0.000135890 3 6 -0.000464252 0.000187592 -0.000610057 4 1 0.000471124 0.000177476 -0.000368230 5 6 -0.000186166 0.000139209 -0.000517510 6 1 0.000500954 0.000086766 0.000008855 7 1 0.000550145 -0.000118595 0.000010462 8 1 0.000400032 -0.000190684 -0.000324197 9 6 -0.001551966 -0.000307002 -0.000786562 10 1 0.000040632 0.000024824 -0.000139120 11 6 0.000184675 0.000139739 0.000511742 12 1 -0.000398807 -0.000188183 0.000325216 13 6 0.000460167 0.000182719 0.000615601 14 1 -0.000544899 -0.000117369 -0.000014676 15 1 -0.000499917 0.000087665 -0.000007110 16 1 -0.000472993 0.000177301 0.000368665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551966 RMS 0.000471788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001470984 RMS 0.000326338 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04948 0.00832 0.01441 0.01972 0.02401 Eigenvalues --- 0.02482 0.03553 0.04527 0.06023 0.06160 Eigenvalues --- 0.06218 0.06403 0.07044 0.07096 0.07285 Eigenvalues --- 0.07744 0.08007 0.08016 0.08449 0.08553 Eigenvalues --- 0.09243 0.09592 0.11507 0.14510 0.14758 Eigenvalues --- 0.15118 0.16981 0.22075 0.36484 0.36485 Eigenvalues --- 0.36695 0.36696 0.36697 0.36700 0.36864 Eigenvalues --- 0.36866 0.36866 0.36871 0.44352 0.47932 Eigenvalues --- 0.48860 0.48995 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 0.61917 -0.61663 0.11256 0.11252 -0.10917 A12 R2 R12 R11 R3 1 -0.10911 0.09074 0.09071 -0.08967 -0.08965 RFO step: Lambda0=3.319666982D-07 Lambda=-8.18856795D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00491080 RMS(Int)= 0.00000453 Iteration 2 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03292 0.00012 0.00000 0.00031 0.00031 2.03322 R2 2.62423 0.00065 0.00000 0.00065 0.00065 2.62488 R3 2.62436 0.00035 0.00000 0.00055 0.00055 2.62492 R4 2.02931 0.00032 0.00000 0.00078 0.00078 2.03009 R5 2.03301 0.00006 0.00000 0.00008 0.00008 2.03308 R6 3.80264 0.00144 0.00000 0.01773 0.01773 3.82037 R7 2.03295 0.00007 0.00000 0.00012 0.00012 2.03307 R8 2.02935 0.00028 0.00000 0.00071 0.00071 2.03006 R9 3.80584 0.00147 0.00000 0.01381 0.01381 3.81965 R10 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R11 2.62437 0.00035 0.00000 0.00055 0.00055 2.62492 R12 2.62423 0.00065 0.00000 0.00065 0.00065 2.62488 R13 2.02935 0.00028 0.00000 0.00071 0.00071 2.03006 R14 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R15 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R16 2.02931 0.00032 0.00000 0.00078 0.00078 2.03009 A1 2.06254 0.00014 0.00000 0.00034 0.00033 2.06288 A2 2.06218 0.00019 0.00000 0.00064 0.00064 2.06282 A3 2.10434 -0.00037 0.00000 -0.00162 -0.00162 2.10272 A4 2.07407 0.00006 0.00000 0.00079 0.00078 2.07485 A5 2.08043 -0.00037 0.00000 -0.00341 -0.00341 2.07702 A6 1.77819 0.00009 0.00000 0.00015 0.00015 1.77835 A7 1.98708 -0.00003 0.00000 -0.00067 -0.00068 1.98640 A8 1.68036 0.00026 0.00000 0.00287 0.00287 1.68323 A9 1.75141 0.00030 0.00000 0.00315 0.00315 1.75456 A10 2.08025 -0.00037 0.00000 -0.00330 -0.00331 2.07695 A11 2.07413 0.00009 0.00000 0.00082 0.00082 2.07495 A12 1.77766 0.00013 0.00000 0.00087 0.00087 1.77853 A13 1.98744 -0.00004 0.00000 -0.00092 -0.00093 1.98651 A14 1.75169 0.00028 0.00000 0.00263 0.00263 1.75433 A15 1.68022 0.00018 0.00000 0.00282 0.00282 1.68304 A16 2.06218 0.00019 0.00000 0.00064 0.00064 2.06282 A17 2.06256 0.00014 0.00000 0.00032 0.00032 2.06288 A18 2.10436 -0.00037 0.00000 -0.00163 -0.00163 2.10273 A19 1.77766 0.00013 0.00000 0.00088 0.00088 1.77854 A20 1.68020 0.00018 0.00000 0.00282 0.00282 1.68302 A21 1.75172 0.00027 0.00000 0.00262 0.00262 1.75434 A22 2.07416 0.00009 0.00000 0.00080 0.00080 2.07496 A23 2.08022 -0.00037 0.00000 -0.00329 -0.00329 2.07693 A24 1.98743 -0.00004 0.00000 -0.00091 -0.00092 1.98651 A25 1.77822 0.00009 0.00000 0.00014 0.00014 1.77836 A26 1.75152 0.00030 0.00000 0.00308 0.00308 1.75460 A27 1.68028 0.00027 0.00000 0.00291 0.00290 1.68319 A28 2.08043 -0.00037 0.00000 -0.00342 -0.00342 2.07700 A29 2.07406 0.00006 0.00000 0.00080 0.00080 2.07486 A30 1.98706 -0.00003 0.00000 -0.00065 -0.00066 1.98640 D1 2.87271 -0.00031 0.00000 -0.00244 -0.00244 2.87027 D2 0.31107 0.00035 0.00000 0.00388 0.00388 0.31495 D3 -1.59380 0.00008 0.00000 0.00137 0.00137 -1.59243 D4 -0.62268 -0.00041 0.00000 -0.00432 -0.00432 -0.62701 D5 3.09885 0.00025 0.00000 0.00200 0.00200 3.10085 D6 1.19399 -0.00002 0.00000 -0.00052 -0.00051 1.19348 D7 -0.31041 -0.00032 0.00000 -0.00432 -0.00432 -0.31473 D8 -2.87263 0.00028 0.00000 0.00229 0.00229 -2.87034 D9 1.59437 -0.00005 0.00000 -0.00191 -0.00192 1.59245 D10 -3.09827 -0.00021 0.00000 -0.00238 -0.00238 -3.10065 D11 0.62270 0.00039 0.00000 0.00423 0.00423 0.62693 D12 -1.19349 0.00006 0.00000 0.00003 0.00003 -1.19347 D13 -0.95821 -0.00031 0.00000 -0.00117 -0.00117 -0.95938 D14 -3.10569 -0.00005 0.00000 0.00134 0.00134 -3.10435 D15 1.15821 -0.00015 0.00000 0.00062 0.00062 1.15884 D16 1.15824 -0.00015 0.00000 0.00060 0.00060 1.15884 D17 -0.98924 0.00012 0.00000 0.00311 0.00311 -0.98613 D18 -3.00852 0.00002 0.00000 0.00239 0.00239 -3.00613 D19 -3.10564 -0.00005 0.00000 0.00130 0.00130 -3.10434 D20 1.03006 0.00021 0.00000 0.00381 0.00381 1.03388 D21 -0.98922 0.00012 0.00000 0.00309 0.00309 -0.98612 D22 0.95764 0.00033 0.00000 0.00156 0.00156 0.95921 D23 -1.15872 0.00014 0.00000 -0.00039 -0.00039 -1.15910 D24 3.10478 0.00008 0.00000 -0.00071 -0.00071 3.10407 D25 3.10480 0.00008 0.00000 -0.00073 -0.00073 3.10407 D26 0.98844 -0.00011 0.00000 -0.00268 -0.00268 0.98576 D27 -1.03125 -0.00017 0.00000 -0.00301 -0.00301 -1.03426 D28 -1.15869 0.00014 0.00000 -0.00041 -0.00041 -1.15910 D29 3.00814 -0.00004 0.00000 -0.00236 -0.00236 3.00578 D30 0.98845 -0.00011 0.00000 -0.00269 -0.00269 0.98576 D31 1.59456 -0.00005 0.00000 -0.00202 -0.00202 1.59254 D32 -2.87244 0.00028 0.00000 0.00218 0.00218 -2.87026 D33 -0.31025 -0.00032 0.00000 -0.00443 -0.00443 -0.31467 D34 -1.19343 0.00006 0.00000 0.00000 0.00000 -1.19343 D35 0.62276 0.00038 0.00000 0.00420 0.00420 0.62696 D36 -3.09824 -0.00021 0.00000 -0.00241 -0.00240 -3.10064 D37 -1.59398 0.00008 0.00000 0.00146 0.00146 -1.59251 D38 0.31104 0.00034 0.00000 0.00389 0.00388 0.31492 D39 2.87261 -0.00031 0.00000 -0.00239 -0.00238 2.87023 D40 1.19394 -0.00002 0.00000 -0.00050 -0.00050 1.19344 D41 3.09895 0.00025 0.00000 0.00193 0.00192 3.10088 D42 -0.62266 -0.00041 0.00000 -0.00435 -0.00434 -0.62700 Item Value Threshold Converged? Maximum Force 0.001471 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.015468 0.001800 NO RMS Displacement 0.004911 0.001200 NO Predicted change in Energy=-4.080063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407568 -0.000324 0.307634 2 1 0 1.778095 -0.000441 1.317757 3 6 0 0.983292 1.205609 -0.235615 4 1 0 0.852225 1.277914 -1.299414 5 6 0 0.982516 -1.206036 -0.235540 6 1 0 1.295091 -2.125602 0.227228 7 1 0 1.296571 2.125056 0.226933 8 1 0 0.851308 -1.278400 -1.299302 9 6 0 -1.407562 0.000406 -0.307591 10 1 0 -1.778168 0.000526 -1.317684 11 6 0 -0.983104 -1.205554 0.235500 12 1 0 -0.851913 -1.278062 1.299253 13 6 0 -0.982655 1.206098 0.235699 14 1 0 -1.295511 2.125721 -0.226787 15 1 0 -1.296164 -2.124927 -0.227324 16 1 0 -0.851504 1.278289 1.299496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075936 0.000000 3 C 1.389029 2.121139 0.000000 4 H 2.127181 3.056306 1.074279 0.000000 5 C 1.389046 2.121116 2.411645 2.705330 0.000000 6 H 2.129771 2.436976 3.377633 3.756418 1.075852 7 H 2.129806 2.437109 1.075861 1.801341 3.377675 8 H 2.127239 3.056322 2.705393 2.556314 1.074263 9 C 2.881573 3.576334 2.678409 2.778916 2.678276 10 H 3.576391 4.426347 3.201368 2.924213 3.201281 11 C 2.678264 3.201217 3.146803 3.448479 2.021272 12 H 2.778701 2.923969 3.448538 4.023701 2.392886 13 C 2.678394 3.201300 2.021654 2.393432 3.146800 14 H 3.480275 4.043913 2.457566 2.545993 4.036098 15 H 3.479984 4.043734 4.035896 4.164646 2.456992 16 H 2.778858 2.924085 2.393392 3.107576 3.448454 6 7 8 9 10 6 H 0.000000 7 H 4.250658 0.000000 8 H 1.801384 3.756484 0.000000 9 C 3.479981 3.480257 2.778728 0.000000 10 H 4.043771 4.043945 2.924062 1.075935 0.000000 11 C 2.456975 4.036082 2.392904 1.389047 2.121116 12 H 2.545031 4.164981 3.107000 2.127246 3.056320 13 C 4.035891 2.457526 3.448533 1.389029 2.121142 14 H 4.999109 2.631493 4.164993 2.129800 2.437102 15 H 2.630821 4.999099 2.545070 2.129764 2.436958 16 H 4.164625 2.545905 4.023678 2.127184 3.056307 11 12 13 14 15 11 C 0.000000 12 H 1.074262 0.000000 13 C 2.411652 2.705419 0.000000 14 H 3.377676 3.756503 1.075862 0.000000 15 H 1.075853 1.801383 3.377633 4.250648 0.000000 16 H 2.705343 2.556351 1.074279 1.801339 3.756432 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 -1.413843 0.000000 -0.277317 2 1 0 -1.805978 -0.000001 -1.279249 3 6 0 -0.977702 1.205815 0.256719 4 1 0 -0.823801 1.278060 1.317459 5 6 0 -0.977516 -1.205830 0.256577 6 1 0 -1.300183 -2.125308 -0.199390 7 1 0 -1.300619 2.125351 -0.198975 8 1 0 -0.823510 -1.278255 1.317274 9 6 0 1.413852 0.000028 0.277304 10 1 0 1.806066 0.000031 1.279204 11 6 0 0.977533 -1.205815 -0.256571 12 1 0 0.823508 -1.278263 -1.317262 13 6 0 0.977669 1.205837 -0.256710 14 1 0 1.300610 2.125372 0.198969 15 1 0 1.300237 -2.125276 0.199404 16 1 0 0.823718 1.278088 -1.317443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930364 4.0289345 2.4703035 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 231.7348755427 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\PARTD_freqchair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000627 0.000033 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619320436 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320205 0.000027570 0.000259256 2 1 -0.000035879 0.000003361 -0.000047962 3 6 -0.000031408 0.000220285 -0.000137546 4 1 -0.000083895 -0.000021186 0.000032941 5 6 -0.000097101 -0.000241372 -0.000133225 6 1 0.000075909 -0.000104681 0.000000745 7 1 0.000053349 0.000095888 0.000017702 8 1 -0.000047210 0.000020718 0.000018094 9 6 0.000319384 0.000025846 -0.000257997 10 1 0.000038017 0.000003861 0.000046858 11 6 0.000095945 -0.000241513 0.000131758 12 1 0.000047093 0.000021387 -0.000017757 13 6 0.000030221 0.000220015 0.000138523 14 1 -0.000050932 0.000096244 -0.000018096 15 1 -0.000075309 -0.000104732 -0.000000109 16 1 0.000082022 -0.000021690 -0.000033185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320205 RMS 0.000123745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274216 RMS 0.000087791 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04962 0.00827 0.01452 0.01951 0.02399 Eigenvalues --- 0.02404 0.03557 0.04526 0.06034 0.06148 Eigenvalues --- 0.06177 0.06228 0.07042 0.07113 0.07293 Eigenvalues --- 0.07734 0.07998 0.08006 0.08354 0.08556 Eigenvalues --- 0.09252 0.10468 0.11522 0.14744 0.15105 Eigenvalues --- 0.15460 0.16974 0.22075 0.36484 0.36495 Eigenvalues --- 0.36695 0.36696 0.36697 0.36706 0.36864 Eigenvalues --- 0.36866 0.36866 0.36895 0.44383 0.47946 Eigenvalues --- 0.48859 0.48893 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 0.61882 -0.61674 0.11377 0.11376 -0.10773 A12 R11 R3 R2 R12 1 -0.10768 -0.09114 -0.09113 0.08935 0.08932 RFO step: Lambda0=6.522861137D-09 Lambda=-4.04218739D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083338 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R2 2.62488 0.00024 0.00000 0.00051 0.00051 2.62540 R3 2.62492 0.00027 0.00000 0.00046 0.00046 2.62538 R4 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R5 2.03308 0.00011 0.00000 0.00026 0.00026 2.03335 R6 3.82037 -0.00025 0.00000 -0.00179 -0.00179 3.81858 R7 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R8 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R9 3.81965 -0.00023 0.00000 -0.00097 -0.00097 3.81868 R10 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R11 2.62492 0.00027 0.00000 0.00046 0.00046 2.62538 R12 2.62488 0.00024 0.00000 0.00051 0.00051 2.62540 R13 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R14 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R15 2.03308 0.00010 0.00000 0.00026 0.00026 2.03335 R16 2.03009 -0.00002 0.00000 -0.00006 -0.00006 2.03004 A1 2.06288 -0.00005 0.00000 -0.00026 -0.00026 2.06262 A2 2.06282 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A3 2.10272 0.00013 0.00000 0.00090 0.00090 2.10362 A4 2.07485 -0.00002 0.00000 0.00017 0.00017 2.07502 A5 2.07702 0.00006 0.00000 0.00005 0.00005 2.07707 A6 1.77835 -0.00007 0.00000 -0.00079 -0.00079 1.77755 A7 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 A8 1.68323 0.00001 0.00000 -0.00008 -0.00008 1.68316 A9 1.75456 0.00001 0.00000 0.00044 0.00044 1.75500 A10 2.07695 0.00006 0.00000 0.00013 0.00013 2.07708 A11 2.07495 -0.00003 0.00000 0.00007 0.00007 2.07502 A12 1.77853 -0.00008 0.00000 -0.00101 -0.00100 1.77753 A13 1.98651 -0.00001 0.00000 -0.00005 -0.00005 1.98646 A14 1.75433 0.00003 0.00000 0.00065 0.00065 1.75498 A15 1.68304 0.00003 0.00000 0.00012 0.00012 1.68315 A16 2.06282 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A17 2.06288 -0.00005 0.00000 -0.00027 -0.00027 2.06262 A18 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A19 1.77854 -0.00008 0.00000 -0.00101 -0.00101 1.77753 A20 1.68302 0.00003 0.00000 0.00012 0.00012 1.68314 A21 1.75434 0.00003 0.00000 0.00064 0.00064 1.75499 A22 2.07496 -0.00003 0.00000 0.00007 0.00007 2.07502 A23 2.07693 0.00006 0.00000 0.00014 0.00014 2.07707 A24 1.98651 -0.00001 0.00000 -0.00005 -0.00005 1.98646 A25 1.77836 -0.00007 0.00000 -0.00080 -0.00080 1.77756 A26 1.75460 0.00001 0.00000 0.00042 0.00042 1.75502 A27 1.68319 0.00001 0.00000 -0.00005 -0.00005 1.68314 A28 2.07700 0.00006 0.00000 0.00006 0.00006 2.07706 A29 2.07486 -0.00002 0.00000 0.00017 0.00017 2.07503 A30 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 D1 2.87027 0.00004 0.00000 0.00061 0.00061 2.87088 D2 0.31495 -0.00002 0.00000 0.00012 0.00012 0.31506 D3 -1.59243 -0.00001 0.00000 0.00008 0.00008 -1.59235 D4 -0.62701 0.00014 0.00000 0.00187 0.00187 -0.62514 D5 3.10085 0.00008 0.00000 0.00138 0.00138 3.10223 D6 1.19348 0.00009 0.00000 0.00134 0.00134 1.19482 D7 -0.31473 0.00000 0.00000 -0.00029 -0.00029 -0.31503 D8 -2.87034 -0.00002 0.00000 -0.00057 -0.00057 -2.87091 D9 1.59245 0.00001 0.00000 -0.00011 -0.00011 1.59234 D10 -3.10065 -0.00010 0.00000 -0.00155 -0.00155 -3.10220 D11 0.62693 -0.00012 0.00000 -0.00182 -0.00182 0.62511 D12 -1.19347 -0.00009 0.00000 -0.00136 -0.00136 -1.19483 D13 -0.95938 0.00008 0.00000 0.00037 0.00037 -0.95901 D14 -3.10435 0.00004 0.00000 0.00044 0.00044 -3.10391 D15 1.15884 0.00004 0.00000 0.00032 0.00032 1.15915 D16 1.15884 0.00004 0.00000 0.00031 0.00031 1.15915 D17 -0.98613 0.00000 0.00000 0.00038 0.00038 -0.98575 D18 -3.00613 0.00000 0.00000 0.00026 0.00026 -3.00587 D19 -3.10434 0.00004 0.00000 0.00043 0.00043 -3.10391 D20 1.03388 0.00000 0.00000 0.00050 0.00050 1.03438 D21 -0.98612 0.00000 0.00000 0.00038 0.00038 -0.98574 D22 0.95921 -0.00008 0.00000 -0.00015 -0.00015 0.95906 D23 -1.15910 -0.00004 0.00000 0.00001 0.00001 -1.15910 D24 3.10407 -0.00004 0.00000 -0.00011 -0.00011 3.10395 D25 3.10407 -0.00004 0.00000 -0.00012 -0.00012 3.10395 D26 0.98576 0.00001 0.00000 0.00004 0.00004 0.98579 D27 -1.03426 0.00000 0.00000 -0.00009 -0.00009 -1.03434 D28 -1.15910 -0.00004 0.00000 0.00000 0.00000 -1.15909 D29 3.00578 0.00001 0.00000 0.00016 0.00016 3.00593 D30 0.98576 0.00001 0.00000 0.00004 0.00003 0.98580 D31 1.59254 0.00000 0.00000 -0.00016 -0.00016 1.59238 D32 -2.87026 -0.00002 0.00000 -0.00062 -0.00062 -2.87088 D33 -0.31467 0.00000 0.00000 -0.00034 -0.00034 -0.31501 D34 -1.19343 -0.00009 0.00000 -0.00138 -0.00138 -1.19481 D35 0.62696 -0.00012 0.00000 -0.00184 -0.00184 0.62512 D36 -3.10064 -0.00010 0.00000 -0.00156 -0.00156 -3.10220 D37 -1.59251 -0.00001 0.00000 0.00013 0.00013 -1.59238 D38 0.31492 -0.00002 0.00000 0.00013 0.00013 0.31506 D39 2.87023 0.00004 0.00000 0.00064 0.00064 2.87087 D40 1.19344 0.00009 0.00000 0.00136 0.00136 1.19480 D41 3.10088 0.00008 0.00000 0.00136 0.00136 3.10224 D42 -0.62700 0.00014 0.00000 0.00186 0.00186 -0.62514 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003347 0.001800 NO RMS Displacement 0.000833 0.001200 YES Predicted change in Energy=-2.018810D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406167 -0.000354 0.307717 2 1 0 1.776373 -0.000498 1.317879 3 6 0 0.982782 1.206133 -0.235688 4 1 0 0.851436 1.278578 -1.299414 5 6 0 0.982192 -1.206579 -0.235780 6 1 0 1.295617 -2.126136 0.226776 7 1 0 1.296688 2.125493 0.226933 8 1 0 0.850785 -1.278863 -1.299505 9 6 0 -1.406160 0.000375 -0.307680 10 1 0 -1.776397 0.000472 -1.317830 11 6 0 -0.982787 -1.206097 0.235742 12 1 0 -0.851403 -1.278513 1.299460 13 6 0 -0.982155 1.206619 0.235781 14 1 0 -1.295613 2.126160 -0.226788 15 1 0 -1.296688 -2.125465 -0.226866 16 1 0 -0.850752 1.278948 1.299507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389300 2.121159 0.000000 4 H 2.127502 3.056430 1.074250 0.000000 5 C 1.389289 2.121134 2.412712 2.706367 0.000000 6 H 2.130193 2.437205 3.378721 3.757477 1.076001 7 H 2.130197 2.437232 1.076001 1.801457 3.378715 8 H 2.127486 3.056407 2.706350 2.557441 1.074246 9 C 2.878871 3.573648 2.676953 2.777424 2.676963 10 H 3.573670 4.423702 3.199643 2.922226 3.199628 11 C 2.676957 3.199602 3.147151 3.448868 2.020761 12 H 2.777385 2.922134 3.448823 4.023994 2.392532 13 C 2.676947 3.199617 2.020708 2.392500 3.147151 14 H 3.479566 4.042990 2.457156 2.545338 4.036784 15 H 3.479555 4.042948 4.036782 4.165611 2.457178 16 H 2.777399 2.922175 2.392482 3.106741 3.448860 6 7 8 9 10 6 H 0.000000 7 H 4.251629 0.000000 8 H 1.801466 3.757457 0.000000 9 C 3.479553 3.479559 2.777402 0.000000 10 H 4.042961 4.043001 2.922177 1.075861 0.000000 11 C 2.457168 4.036778 2.392543 1.389290 2.121134 12 H 2.545351 4.165558 3.106777 2.127489 3.056407 13 C 4.036779 2.457140 3.448825 1.389301 2.121159 14 H 5.000221 2.631709 4.165564 2.130194 2.437226 15 H 2.631698 5.000218 2.545374 2.130190 2.437198 16 H 4.165603 2.545301 4.023989 2.127506 3.056431 11 12 13 14 15 11 C 0.000000 12 H 1.074245 0.000000 13 C 2.412716 2.706362 0.000000 14 H 3.378716 3.757466 1.076002 0.000000 15 H 1.076001 1.801465 3.378722 4.251625 0.000000 16 H 2.706377 2.557461 1.074250 1.801456 3.757486 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 -1.412416 -0.000005 -0.277582 2 1 0 -1.804125 -0.000027 -1.279601 3 6 0 -0.977207 1.206360 0.256678 4 1 0 -0.823141 1.278743 1.317356 5 6 0 -0.977230 -1.206352 0.256705 6 1 0 -1.300702 -2.125817 -0.199067 7 1 0 -1.300694 2.125813 -0.199109 8 1 0 -0.823139 -1.278698 1.317377 9 6 0 1.412421 -0.000008 0.277575 10 1 0 1.804160 -0.000032 1.279582 11 6 0 0.977224 -1.206356 -0.256702 12 1 0 0.823120 -1.278711 -1.317371 13 6 0 0.977206 1.206360 -0.256674 14 1 0 1.300712 2.125808 0.199110 15 1 0 1.300705 -2.125817 0.199072 16 1 0 0.823119 1.278751 -1.317348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896041 4.0334652 2.4711676 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 231.7452015117 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\PARTD_freqchair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000057 0.000005 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322329 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021441 -0.000005224 0.000018222 2 1 -0.000004505 0.000002086 0.000000215 3 6 -0.000040888 -0.000045896 0.000008029 4 1 -0.000005712 -0.000025312 0.000006601 5 6 -0.000028503 0.000051747 0.000010980 6 1 0.000019484 0.000014938 -0.000004478 7 1 0.000019549 -0.000015066 -0.000003805 8 1 -0.000008996 0.000022899 0.000004504 9 6 -0.000021275 -0.000005711 -0.000017691 10 1 0.000005133 0.000002190 -0.000000631 11 6 0.000027926 0.000051870 -0.000011448 12 1 0.000008676 0.000023195 -0.000004291 13 6 0.000040460 -0.000046097 -0.000008177 14 1 -0.000018613 -0.000014929 0.000003772 15 1 -0.000018962 0.000014956 0.000004636 16 1 0.000004783 -0.000025647 -0.000006438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051870 RMS 0.000021256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072191 RMS 0.000020295 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04974 0.00788 0.01156 0.02121 0.02401 Eigenvalues --- 0.02503 0.03557 0.04528 0.05155 0.06037 Eigenvalues --- 0.06166 0.06230 0.07046 0.07107 0.07318 Eigenvalues --- 0.07737 0.07992 0.08000 0.08343 0.08553 Eigenvalues --- 0.09248 0.10263 0.11517 0.14752 0.15111 Eigenvalues --- 0.16411 0.16975 0.22075 0.36484 0.36493 Eigenvalues --- 0.36695 0.36697 0.36698 0.36755 0.36864 Eigenvalues --- 0.36866 0.36866 0.36889 0.44374 0.47944 Eigenvalues --- 0.48860 0.49771 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 -0.61958 0.61646 -0.11229 -0.11225 0.10949 A12 R11 R3 R2 R12 1 0.10942 0.09210 0.09208 -0.08850 -0.08847 RFO step: Lambda0=1.366332672D-09 Lambda=-3.34046238D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040380 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62522 R3 2.62538 -0.00007 0.00000 -0.00015 -0.00015 2.62523 R4 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R5 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R6 3.81858 -0.00002 0.00000 -0.00026 -0.00026 3.81832 R7 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81868 -0.00001 0.00000 -0.00051 -0.00051 3.81817 R10 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62538 -0.00007 0.00000 -0.00015 -0.00015 2.62523 R12 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62522 R13 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R14 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R15 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A2 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A3 2.10362 -0.00003 0.00000 -0.00050 -0.00050 2.10312 A4 2.07502 0.00001 0.00000 -0.00013 -0.00013 2.07489 A5 2.07707 -0.00003 0.00000 -0.00012 -0.00012 2.07695 A6 1.77755 0.00001 0.00000 -0.00001 -0.00001 1.77755 A7 1.98644 0.00001 0.00000 0.00014 0.00014 1.98659 A8 1.68316 -0.00001 0.00000 -0.00010 -0.00010 1.68305 A9 1.75500 0.00002 0.00000 0.00030 0.00030 1.75530 A10 2.07708 -0.00003 0.00000 -0.00008 -0.00008 2.07700 A11 2.07502 0.00001 0.00000 -0.00016 -0.00016 2.07485 A12 1.77753 0.00001 0.00000 -0.00002 -0.00002 1.77750 A13 1.98646 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.75498 0.00002 0.00000 0.00030 0.00030 1.75528 A15 1.68315 -0.00002 0.00000 -0.00005 -0.00005 1.68310 A16 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A17 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A18 2.10363 -0.00003 0.00000 -0.00051 -0.00051 2.10312 A19 1.77753 0.00001 0.00000 -0.00002 -0.00002 1.77751 A20 1.68314 -0.00001 0.00000 -0.00004 -0.00004 1.68310 A21 1.75499 0.00002 0.00000 0.00030 0.00030 1.75529 A22 2.07502 0.00001 0.00000 -0.00017 -0.00017 2.07486 A23 2.07707 -0.00002 0.00000 -0.00007 -0.00007 2.07700 A24 1.98646 0.00001 0.00000 0.00012 0.00012 1.98658 A25 1.77756 0.00001 0.00000 -0.00001 -0.00001 1.77755 A26 1.75502 0.00002 0.00000 0.00028 0.00028 1.75530 A27 1.68314 -0.00001 0.00000 -0.00009 -0.00009 1.68305 A28 2.07706 -0.00003 0.00000 -0.00011 -0.00011 2.07695 A29 2.07503 0.00001 0.00000 -0.00013 -0.00013 2.07489 A30 1.98644 0.00001 0.00000 0.00014 0.00014 1.98659 D1 2.87088 0.00000 0.00000 0.00022 0.00022 2.87110 D2 0.31506 0.00001 0.00000 0.00036 0.00036 0.31542 D3 -1.59235 -0.00001 0.00000 0.00005 0.00005 -1.59230 D4 -0.62514 0.00000 0.00000 0.00035 0.00035 -0.62479 D5 3.10223 0.00001 0.00000 0.00049 0.00049 3.10272 D6 1.19482 -0.00001 0.00000 0.00018 0.00018 1.19500 D7 -0.31503 -0.00001 0.00000 -0.00052 -0.00052 -0.31555 D8 -2.87091 0.00000 0.00000 -0.00033 -0.00033 -2.87124 D9 1.59234 0.00001 0.00000 -0.00020 -0.00020 1.59215 D10 -3.10220 -0.00001 0.00000 -0.00065 -0.00065 -3.10285 D11 0.62511 0.00000 0.00000 -0.00046 -0.00046 0.62465 D12 -1.19483 0.00001 0.00000 -0.00033 -0.00033 -1.19515 D13 -0.95901 -0.00003 0.00000 -0.00043 -0.00043 -0.95944 D14 -3.10391 -0.00001 0.00000 -0.00041 -0.00041 -3.10432 D15 1.15915 -0.00002 0.00000 -0.00060 -0.00060 1.15855 D16 1.15915 -0.00002 0.00000 -0.00060 -0.00060 1.15855 D17 -0.98575 -0.00001 0.00000 -0.00058 -0.00058 -0.98633 D18 -3.00587 -0.00002 0.00000 -0.00077 -0.00077 -3.00664 D19 -3.10391 -0.00001 0.00000 -0.00041 -0.00041 -3.10432 D20 1.03438 0.00001 0.00000 -0.00039 -0.00039 1.03398 D21 -0.98574 -0.00001 0.00000 -0.00058 -0.00058 -0.98633 D22 0.95906 0.00003 0.00000 0.00070 0.00070 0.95976 D23 -1.15910 0.00002 0.00000 0.00090 0.00090 -1.15820 D24 3.10395 0.00001 0.00000 0.00073 0.00073 3.10468 D25 3.10395 0.00001 0.00000 0.00072 0.00072 3.10467 D26 0.98579 0.00001 0.00000 0.00092 0.00092 0.98671 D27 -1.03434 -0.00001 0.00000 0.00075 0.00075 -1.03360 D28 -1.15909 0.00002 0.00000 0.00089 0.00089 -1.15820 D29 3.00593 0.00002 0.00000 0.00109 0.00109 3.00703 D30 0.98580 0.00001 0.00000 0.00092 0.00092 0.98672 D31 1.59238 0.00001 0.00000 -0.00023 -0.00023 1.59215 D32 -2.87088 0.00000 0.00000 -0.00036 -0.00036 -2.87124 D33 -0.31501 -0.00001 0.00000 -0.00055 -0.00055 -0.31556 D34 -1.19481 0.00001 0.00000 -0.00034 -0.00034 -1.19515 D35 0.62512 0.00000 0.00000 -0.00047 -0.00047 0.62465 D36 -3.10220 -0.00001 0.00000 -0.00066 -0.00066 -3.10285 D37 -1.59238 0.00000 0.00000 0.00008 0.00008 -1.59230 D38 0.31506 0.00001 0.00000 0.00037 0.00037 0.31543 D39 2.87087 0.00000 0.00000 0.00024 0.00024 2.87110 D40 1.19480 -0.00001 0.00000 0.00020 0.00020 1.19500 D41 3.10224 0.00001 0.00000 0.00049 0.00049 3.10272 D42 -0.62514 0.00000 0.00000 0.00035 0.00035 -0.62479 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001583 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-1.663446D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R5 R(3,7) 1.076 -DE/DX = 0.0 ! ! R6 R(3,13) 2.0207 -DE/DX = 0.0 ! ! R7 R(5,6) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,11) 2.0208 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,13) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R14 R(11,15) 1.076 -DE/DX = 0.0 ! ! R15 R(13,14) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1792 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1779 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.5286 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.89 -DE/DX = 0.0 ! ! A5 A(1,3,7) 119.0073 -DE/DX = 0.0 ! ! A6 A(1,3,13) 101.8463 -DE/DX = 0.0 ! ! A7 A(4,3,7) 113.8148 -DE/DX = 0.0 ! ! A8 A(4,3,13) 96.4378 -DE/DX = 0.0 ! ! A9 A(7,3,13) 100.554 -DE/DX = 0.0 ! ! A10 A(1,5,6) 119.0079 -DE/DX = 0.0 ! ! A11 A(1,5,8) 118.8898 -DE/DX = 0.0 ! ! A12 A(1,5,11) 101.8447 -DE/DX = 0.0 ! ! A13 A(6,5,8) 113.816 -DE/DX = 0.0 ! ! A14 A(6,5,11) 100.5528 -DE/DX = 0.0 ! ! A15 A(8,5,11) 96.4376 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1778 -DE/DX = 0.0 ! ! A17 A(10,9,13) 118.1792 -DE/DX = 0.0 ! ! A18 A(11,9,13) 120.5289 -DE/DX = 0.0 ! ! A19 A(5,11,9) 101.845 -DE/DX = 0.0 ! ! A20 A(5,11,12) 96.4369 -DE/DX = 0.0 ! ! A21 A(5,11,15) 100.5534 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.89 -DE/DX = 0.0 ! ! A23 A(9,11,15) 119.0076 -DE/DX = 0.0 ! ! A24 A(12,11,15) 113.816 -DE/DX = 0.0 ! ! A25 A(3,13,9) 101.8466 -DE/DX = 0.0 ! ! A26 A(3,13,14) 100.5551 -DE/DX = 0.0 ! ! A27 A(3,13,16) 96.4366 -DE/DX = 0.0 ! ! A28 A(9,13,14) 119.0069 -DE/DX = 0.0 ! ! A29 A(9,13,16) 118.8903 -DE/DX = 0.0 ! ! A30 A(14,13,16) 113.8147 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.4893 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 18.0518 -DE/DX = 0.0 ! ! D3 D(2,1,3,13) -91.2349 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) -35.8178 -DE/DX = 0.0 ! ! D5 D(5,1,3,7) 177.7447 -DE/DX = 0.0 ! ! D6 D(5,1,3,13) 68.458 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -18.0498 -DE/DX = 0.0 ! ! D8 D(2,1,5,8) -164.4908 -DE/DX = 0.0 ! ! D9 D(2,1,5,11) 91.2346 -DE/DX = 0.0 ! ! D10 D(3,1,5,6) -177.743 -DE/DX = 0.0 ! ! D11 D(3,1,5,8) 35.816 -DE/DX = 0.0 ! ! D12 D(3,1,5,11) -68.4586 -DE/DX = 0.0 ! ! D13 D(1,3,13,9) -54.9474 -DE/DX = 0.0 ! ! D14 D(1,3,13,14) -177.8411 -DE/DX = 0.0 ! ! D15 D(1,3,13,16) 66.4146 -DE/DX = 0.0 ! ! D16 D(4,3,13,9) 66.4146 -DE/DX = 0.0 ! ! D17 D(4,3,13,14) -56.4791 -DE/DX = 0.0 ! ! D18 D(4,3,13,16) -172.2234 -DE/DX = 0.0 ! ! D19 D(7,3,13,9) -177.8409 -DE/DX = 0.0 ! ! D20 D(7,3,13,14) 59.2654 -DE/DX = 0.0 ! ! D21 D(7,3,13,16) -56.4789 -DE/DX = 0.0 ! ! D22 D(1,5,11,9) 54.9501 -DE/DX = 0.0 ! ! D23 D(1,5,11,12) -66.4113 -DE/DX = 0.0 ! ! D24 D(1,5,11,15) 177.8433 -DE/DX = 0.0 ! ! D25 D(6,5,11,9) 177.8433 -DE/DX = 0.0 ! ! D26 D(6,5,11,12) 56.4819 -DE/DX = 0.0 ! ! D27 D(6,5,11,15) -59.2635 -DE/DX = 0.0 ! ! D28 D(8,5,11,9) -66.4112 -DE/DX = 0.0 ! ! D29 D(8,5,11,12) 172.2274 -DE/DX = 0.0 ! ! D30 D(8,5,11,15) 56.482 -DE/DX = 0.0 ! ! D31 D(10,9,11,5) 91.2365 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -164.4895 -DE/DX = 0.0 ! ! D33 D(10,9,11,15) -18.0488 -DE/DX = 0.0 ! ! D34 D(13,9,11,5) -68.4575 -DE/DX = 0.0 ! ! D35 D(13,9,11,12) 35.8165 -DE/DX = 0.0 ! ! D36 D(13,9,11,15) -177.7428 -DE/DX = 0.0 ! ! D37 D(10,9,13,3) -91.2367 -DE/DX = 0.0 ! ! D38 D(10,9,13,14) 18.0513 -DE/DX = 0.0 ! ! D39 D(10,9,13,16) 164.4885 -DE/DX = 0.0 ! ! D40 D(11,9,13,3) 68.457 -DE/DX = 0.0 ! ! D41 D(11,9,13,14) 177.745 -DE/DX = 0.0 ! ! D42 D(11,9,13,16) -35.8178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406167 -0.000354 0.307717 2 1 0 1.776373 -0.000498 1.317879 3 6 0 0.982782 1.206133 -0.235688 4 1 0 0.851436 1.278578 -1.299414 5 6 0 0.982192 -1.206579 -0.235780 6 1 0 1.295617 -2.126136 0.226776 7 1 0 1.296688 2.125493 0.226933 8 1 0 0.850785 -1.278863 -1.299505 9 6 0 -1.406160 0.000375 -0.307680 10 1 0 -1.776397 0.000472 -1.317830 11 6 0 -0.982787 -1.206097 0.235742 12 1 0 -0.851403 -1.278513 1.299460 13 6 0 -0.982155 1.206619 0.235781 14 1 0 -1.295613 2.126160 -0.226788 15 1 0 -1.296688 -2.125465 -0.226866 16 1 0 -0.850752 1.278948 1.299507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389300 2.121159 0.000000 4 H 2.127502 3.056430 1.074250 0.000000 5 C 1.389289 2.121134 2.412712 2.706367 0.000000 6 H 2.130193 2.437205 3.378721 3.757477 1.076001 7 H 2.130197 2.437232 1.076001 1.801457 3.378715 8 H 2.127486 3.056407 2.706350 2.557441 1.074246 9 C 2.878871 3.573648 2.676953 2.777424 2.676963 10 H 3.573670 4.423702 3.199643 2.922226 3.199628 11 C 2.676957 3.199602 3.147151 3.448868 2.020761 12 H 2.777385 2.922134 3.448823 4.023994 2.392532 13 C 2.676947 3.199617 2.020708 2.392500 3.147151 14 H 3.479566 4.042990 2.457156 2.545338 4.036784 15 H 3.479555 4.042948 4.036782 4.165611 2.457178 16 H 2.777399 2.922175 2.392482 3.106741 3.448860 6 7 8 9 10 6 H 0.000000 7 H 4.251629 0.000000 8 H 1.801466 3.757457 0.000000 9 C 3.479553 3.479559 2.777402 0.000000 10 H 4.042961 4.043001 2.922177 1.075861 0.000000 11 C 2.457168 4.036778 2.392543 1.389290 2.121134 12 H 2.545351 4.165558 3.106777 2.127489 3.056407 13 C 4.036779 2.457140 3.448825 1.389301 2.121159 14 H 5.000221 2.631709 4.165564 2.130194 2.437226 15 H 2.631698 5.000218 2.545374 2.130190 2.437198 16 H 4.165603 2.545301 4.023989 2.127506 3.056431 11 12 13 14 15 11 C 0.000000 12 H 1.074245 0.000000 13 C 2.412716 2.706362 0.000000 14 H 3.378716 3.757466 1.076002 0.000000 15 H 1.076001 1.801465 3.378722 4.251625 0.000000 16 H 2.706377 2.557461 1.074250 1.801456 3.757486 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 -1.412416 -0.000005 -0.277582 2 1 0 -1.804125 -0.000027 -1.279601 3 6 0 -0.977207 1.206360 0.256678 4 1 0 -0.823141 1.278743 1.317356 5 6 0 -0.977230 -1.206352 0.256705 6 1 0 -1.300702 -2.125817 -0.199067 7 1 0 -1.300694 2.125813 -0.199109 8 1 0 -0.823139 -1.278698 1.317377 9 6 0 1.412421 -0.000008 0.277575 10 1 0 1.804160 -0.000032 1.279582 11 6 0 0.977224 -1.206356 -0.256702 12 1 0 0.823120 -1.278711 -1.317371 13 6 0 0.977206 1.206360 -0.256674 14 1 0 1.300712 2.125808 0.199110 15 1 0 1.300705 -2.125817 0.199072 16 1 0 0.823119 1.278751 -1.317348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896041 4.0334652 2.4711676 ********************************************************************** 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31540 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303584 0.407692 0.438470 -0.049698 0.438494 -0.044486 2 H 0.407692 0.468774 -0.042396 0.002274 -0.042399 -0.002379 3 C 0.438470 -0.042396 5.372932 0.397061 -0.112724 0.003382 4 H -0.049698 0.002274 0.397061 0.474374 0.000558 -0.000042 5 C 0.438494 -0.042399 -0.112724 0.000558 5.372929 0.387631 6 H -0.044486 -0.002379 0.003382 -0.000042 0.387631 0.471780 7 H -0.044485 -0.002379 0.387630 -0.024086 0.003382 -0.000062 8 H -0.049700 0.002274 0.000558 0.001851 0.397063 -0.024085 9 C -0.052701 0.000010 -0.055774 -0.006375 -0.055770 0.001084 10 H 0.000010 0.000004 0.000219 0.000397 0.000218 -0.000016 11 C -0.055771 0.000218 -0.018448 0.000460 0.093320 -0.010547 12 H -0.006377 0.000397 0.000460 -0.000005 -0.020977 -0.000563 13 C -0.055775 0.000219 0.093358 -0.020980 -0.018448 0.000187 14 H 0.001084 -0.000016 -0.010549 -0.000563 0.000187 0.000000 15 H 0.001084 -0.000016 0.000187 -0.000011 -0.010547 -0.000291 16 H -0.006376 0.000397 -0.020981 0.000958 0.000460 -0.000011 7 8 9 10 11 12 1 C -0.044485 -0.049700 -0.052701 0.000010 -0.055771 -0.006377 2 H -0.002379 0.002274 0.000010 0.000004 0.000218 0.000397 3 C 0.387630 0.000558 -0.055774 0.000219 -0.018448 0.000460 4 H -0.024086 0.001851 -0.006375 0.000397 0.000460 -0.000005 5 C 0.003382 0.397063 -0.055770 0.000218 0.093320 -0.020977 6 H -0.000062 -0.024085 0.001084 -0.000016 -0.010547 -0.000563 7 H 0.471784 -0.000042 0.001084 -0.000016 0.000187 -0.000011 8 H -0.000042 0.474371 -0.006376 0.000397 -0.020976 0.000957 9 C 0.001084 -0.006376 5.303581 0.407693 0.438494 -0.049700 10 H -0.000016 0.000397 0.407693 0.468772 -0.042399 0.002274 11 C 0.000187 -0.020976 0.438494 -0.042399 5.372930 0.397064 12 H -0.000011 0.000957 -0.049700 0.002274 0.397064 0.474371 13 C -0.010550 0.000460 0.438470 -0.042396 -0.112722 0.000558 14 H -0.000291 -0.000011 -0.044486 -0.002379 0.003382 -0.000042 15 H 0.000000 -0.000563 -0.044486 -0.002379 0.387631 -0.024085 16 H -0.000563 -0.000005 -0.049697 0.002274 0.000558 0.001850 13 14 15 16 1 C -0.055775 0.001084 0.001084 -0.006376 2 H 0.000219 -0.000016 -0.000016 0.000397 3 C 0.093358 -0.010549 0.000187 -0.020981 4 H -0.020980 -0.000563 -0.000011 0.000958 5 C -0.018448 0.000187 -0.010547 0.000460 6 H 0.000187 0.000000 -0.000291 -0.000011 7 H -0.010550 -0.000291 0.000000 -0.000563 8 H 0.000460 -0.000011 -0.000563 -0.000005 9 C 0.438470 -0.044486 -0.044486 -0.049697 10 H -0.042396 -0.002379 -0.002379 0.002274 11 C -0.112722 0.003382 0.387631 0.000558 12 H 0.000558 -0.000042 -0.024085 0.001850 13 C 5.372932 0.387630 0.003382 0.397062 14 H 0.387630 0.471785 -0.000062 -0.024086 15 H 0.003382 -0.000062 0.471781 -0.000042 16 H 0.397062 -0.024086 -0.000042 0.474375 Mulliken charges: 1 1 C -0.225050 2 H 0.207327 3 C -0.433385 4 H 0.223826 5 C -0.433380 6 H 0.218419 7 H 0.218418 8 H 0.223826 9 C -0.225050 10 H 0.207328 11 C -0.433381 12 H 0.223827 13 C -0.433386 14 H 0.218417 15 H 0.218418 16 H 0.223827 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017723 3 C 0.008859 5 C 0.008865 9 C -0.017722 11 C 0.008864 13 C 0.008857 Electronic spatial extent (au): = 569.9656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3773 YY= -35.6387 ZZ= -36.8761 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3253 ZZ= 2.0879 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0005 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0002 XZZ= -0.0001 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6978 YYYY= -308.3040 ZZZZ= -86.4891 XXXY= 0.0001 XXXZ= 13.2319 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 2.6496 ZZZY= 0.0000 XXYY= -111.5105 XXZZ= -73.4667 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317452015117D+02 E-N=-1.001830403770D+03 KE= 2.312257345643D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RHF|3-21G|C6H10|AO2013|02-Dec-2015| 0||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity integral=gr id=ultrafine||Title Card Required||0,1|C,1.4061674196,-0.0003541658,0. 307717478|H,1.7763731423,-0.0004983249,1.3178786495|C,0.9827818619,1.2 061328398,-0.2356878349|H,0.8514363598,1.278578482,-1.2994139559|C,0.9 821919885,-1.2065792561,-0.2357800905|H,1.2956166013,-2.1261360082,0.2 267756455|H,1.2966882932,2.1254932639,0.2269327547|H,0.8507845974,-1.2 788626858,-1.2995049761|C,-1.4061599896,0.0003747274,-0.3076804704|H,- 1.7763968938,0.0004723065,-1.3178298499|C,-0.982786846,-1.2060965472,0 .2357418553|H,-0.8514031984,-1.2785132248,1.2994602673|C,-0.9821552679 ,1.2066193905,0.2357805034|H,-1.2956134128,2.12615961,-0.2267876209|H, -1.2966881093,-2.1254652238,-0.2268657018|H,-0.8507519862,1.2789478667 ,1.2995072667||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD =2.053e-009|RMSF=2.126e-005|Dipole=-0.000003,-0.0000196,-0.0000015|Qua drupole=-4.0863967,2.4723129,1.6140838,0.0016169,1.3844908,-0.0003232| PG=C01 [X(C6H10)]||@ IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 16:46:44 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\PARTD_freqchair.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4061674196,-0.0003541658,0.307717478 H,0,1.7763731423,-0.0004983249,1.3178786495 C,0,0.9827818619,1.2061328398,-0.2356878349 H,0,0.8514363598,1.278578482,-1.2994139559 C,0,0.9821919885,-1.2065792561,-0.2357800905 H,0,1.2956166013,-2.1261360082,0.2267756455 H,0,1.2966882932,2.1254932639,0.2269327547 H,0,0.8507845974,-1.2788626858,-1.2995049761 C,0,-1.4061599896,0.0003747274,-0.3076804704 H,0,-1.7763968938,0.0004723065,-1.3178298499 C,0,-0.982786846,-1.2060965472,0.2357418553 H,0,-0.8514031984,-1.2785132248,1.2994602673 C,0,-0.9821552679,1.2066193905,0.2357805034 H,0,-1.2956134128,2.12615961,-0.2267876209 H,0,-1.2966881093,-2.1254652238,-0.2268657018 H,0,-0.8507519862,1.2789478667,1.2995072667 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.0208 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.076 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1792 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.1779 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.5286 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.89 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 119.0073 calculate D2E/DX2 analytically ! ! A6 A(1,3,13) 101.8463 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 113.8148 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 96.4378 calculate D2E/DX2 analytically ! ! A9 A(7,3,13) 100.554 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 119.0079 calculate D2E/DX2 analytically ! ! A11 A(1,5,8) 118.8898 calculate D2E/DX2 analytically ! ! A12 A(1,5,11) 101.8447 calculate D2E/DX2 analytically ! ! A13 A(6,5,8) 113.816 calculate D2E/DX2 analytically ! ! A14 A(6,5,11) 100.5528 calculate D2E/DX2 analytically ! ! A15 A(8,5,11) 96.4376 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1778 calculate D2E/DX2 analytically ! ! A17 A(10,9,13) 118.1792 calculate D2E/DX2 analytically ! ! A18 A(11,9,13) 120.5289 calculate D2E/DX2 analytically ! ! A19 A(5,11,9) 101.845 calculate D2E/DX2 analytically ! ! A20 A(5,11,12) 96.4369 calculate D2E/DX2 analytically ! ! A21 A(5,11,15) 100.5534 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.89 calculate D2E/DX2 analytically ! ! A23 A(9,11,15) 119.0076 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 113.816 calculate D2E/DX2 analytically ! ! A25 A(3,13,9) 101.8466 calculate D2E/DX2 analytically ! ! A26 A(3,13,14) 100.5551 calculate D2E/DX2 analytically ! ! A27 A(3,13,16) 96.4366 calculate D2E/DX2 analytically ! ! A28 A(9,13,14) 119.0069 calculate D2E/DX2 analytically ! ! A29 A(9,13,16) 118.8903 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 113.8147 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 164.4893 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 18.0518 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,13) -91.2349 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) -35.8178 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,7) 177.7447 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,13) 68.458 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) -18.0498 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,8) -164.4908 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,11) 91.2346 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,6) -177.743 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,8) 35.816 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,11) -68.4586 calculate D2E/DX2 analytically ! ! D13 D(1,3,13,9) -54.9474 calculate D2E/DX2 analytically ! ! D14 D(1,3,13,14) -177.8411 calculate D2E/DX2 analytically ! ! D15 D(1,3,13,16) 66.4146 calculate D2E/DX2 analytically ! ! D16 D(4,3,13,9) 66.4146 calculate D2E/DX2 analytically ! ! D17 D(4,3,13,14) -56.4791 calculate D2E/DX2 analytically ! ! D18 D(4,3,13,16) -172.2234 calculate D2E/DX2 analytically ! ! D19 D(7,3,13,9) -177.8409 calculate D2E/DX2 analytically ! ! D20 D(7,3,13,14) 59.2654 calculate D2E/DX2 analytically ! ! D21 D(7,3,13,16) -56.4789 calculate D2E/DX2 analytically ! ! D22 D(1,5,11,9) 54.9501 calculate D2E/DX2 analytically ! ! D23 D(1,5,11,12) -66.4113 calculate D2E/DX2 analytically ! ! D24 D(1,5,11,15) 177.8433 calculate D2E/DX2 analytically ! ! D25 D(6,5,11,9) 177.8433 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,12) 56.4819 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,15) -59.2635 calculate D2E/DX2 analytically ! ! D28 D(8,5,11,9) -66.4112 calculate D2E/DX2 analytically ! ! D29 D(8,5,11,12) 172.2274 calculate D2E/DX2 analytically ! ! D30 D(8,5,11,15) 56.482 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,5) 91.2365 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -164.4895 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,15) -18.0488 calculate D2E/DX2 analytically ! ! D34 D(13,9,11,5) -68.4575 calculate D2E/DX2 analytically ! ! D35 D(13,9,11,12) 35.8165 calculate D2E/DX2 analytically ! ! D36 D(13,9,11,15) -177.7428 calculate D2E/DX2 analytically ! ! D37 D(10,9,13,3) -91.2367 calculate D2E/DX2 analytically ! ! D38 D(10,9,13,14) 18.0513 calculate D2E/DX2 analytically ! ! D39 D(10,9,13,16) 164.4885 calculate D2E/DX2 analytically ! ! D40 D(11,9,13,3) 68.457 calculate D2E/DX2 analytically ! ! D41 D(11,9,13,14) 177.745 calculate D2E/DX2 analytically ! ! D42 D(11,9,13,16) -35.8178 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406167 -0.000354 0.307717 2 1 0 1.776373 -0.000498 1.317879 3 6 0 0.982782 1.206133 -0.235688 4 1 0 0.851436 1.278578 -1.299414 5 6 0 0.982192 -1.206579 -0.235780 6 1 0 1.295617 -2.126136 0.226776 7 1 0 1.296688 2.125493 0.226933 8 1 0 0.850785 -1.278863 -1.299505 9 6 0 -1.406160 0.000375 -0.307680 10 1 0 -1.776397 0.000472 -1.317830 11 6 0 -0.982787 -1.206097 0.235742 12 1 0 -0.851403 -1.278513 1.299460 13 6 0 -0.982155 1.206619 0.235781 14 1 0 -1.295613 2.126160 -0.226788 15 1 0 -1.296688 -2.125465 -0.226866 16 1 0 -0.850752 1.278948 1.299507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389300 2.121159 0.000000 4 H 2.127502 3.056430 1.074250 0.000000 5 C 1.389289 2.121134 2.412712 2.706367 0.000000 6 H 2.130193 2.437205 3.378721 3.757477 1.076001 7 H 2.130197 2.437232 1.076001 1.801457 3.378715 8 H 2.127486 3.056407 2.706350 2.557441 1.074246 9 C 2.878871 3.573648 2.676953 2.777424 2.676963 10 H 3.573670 4.423702 3.199643 2.922226 3.199628 11 C 2.676957 3.199602 3.147151 3.448868 2.020761 12 H 2.777385 2.922134 3.448823 4.023994 2.392532 13 C 2.676947 3.199617 2.020708 2.392500 3.147151 14 H 3.479566 4.042990 2.457156 2.545338 4.036784 15 H 3.479555 4.042948 4.036782 4.165611 2.457178 16 H 2.777399 2.922175 2.392482 3.106741 3.448860 6 7 8 9 10 6 H 0.000000 7 H 4.251629 0.000000 8 H 1.801466 3.757457 0.000000 9 C 3.479553 3.479559 2.777402 0.000000 10 H 4.042961 4.043001 2.922177 1.075861 0.000000 11 C 2.457168 4.036778 2.392543 1.389290 2.121134 12 H 2.545351 4.165558 3.106777 2.127489 3.056407 13 C 4.036779 2.457140 3.448825 1.389301 2.121159 14 H 5.000221 2.631709 4.165564 2.130194 2.437226 15 H 2.631698 5.000218 2.545374 2.130190 2.437198 16 H 4.165603 2.545301 4.023989 2.127506 3.056431 11 12 13 14 15 11 C 0.000000 12 H 1.074245 0.000000 13 C 2.412716 2.706362 0.000000 14 H 3.378716 3.757466 1.076002 0.000000 15 H 1.076001 1.801465 3.378722 4.251625 0.000000 16 H 2.706377 2.557461 1.074250 1.801456 3.757486 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 -1.412416 -0.000005 -0.277582 2 1 0 -1.804125 -0.000027 -1.279601 3 6 0 -0.977207 1.206360 0.256678 4 1 0 -0.823141 1.278743 1.317356 5 6 0 -0.977230 -1.206352 0.256705 6 1 0 -1.300702 -2.125817 -0.199067 7 1 0 -1.300694 2.125813 -0.199109 8 1 0 -0.823139 -1.278698 1.317377 9 6 0 1.412421 -0.000008 0.277575 10 1 0 1.804160 -0.000032 1.279582 11 6 0 0.977224 -1.206356 -0.256702 12 1 0 0.823120 -1.278711 -1.317371 13 6 0 0.977206 1.206360 -0.256674 14 1 0 1.300712 2.125808 0.199110 15 1 0 1.300705 -2.125817 0.199072 16 1 0 0.823119 1.278751 -1.317348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896041 4.0334652 2.4711676 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 231.7452015117 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\PARTD_freqchair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322329 A.U. after 1 cycles NFock= 1 Conv=0.13D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.12D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.46D-12 8.59D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.37D-12 3.31D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.81D-14 7.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31540 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303584 0.407692 0.438470 -0.049698 0.438494 -0.044486 2 H 0.407692 0.468774 -0.042396 0.002274 -0.042399 -0.002379 3 C 0.438470 -0.042396 5.372932 0.397061 -0.112724 0.003382 4 H -0.049698 0.002274 0.397061 0.474374 0.000558 -0.000042 5 C 0.438494 -0.042399 -0.112724 0.000558 5.372929 0.387631 6 H -0.044486 -0.002379 0.003382 -0.000042 0.387631 0.471780 7 H -0.044485 -0.002379 0.387630 -0.024086 0.003382 -0.000062 8 H -0.049700 0.002274 0.000558 0.001851 0.397063 -0.024085 9 C -0.052701 0.000010 -0.055774 -0.006375 -0.055770 0.001084 10 H 0.000010 0.000004 0.000219 0.000397 0.000218 -0.000016 11 C -0.055771 0.000218 -0.018448 0.000460 0.093320 -0.010547 12 H -0.006377 0.000397 0.000460 -0.000005 -0.020977 -0.000563 13 C -0.055775 0.000219 0.093358 -0.020980 -0.018448 0.000187 14 H 0.001084 -0.000016 -0.010549 -0.000563 0.000187 0.000000 15 H 0.001084 -0.000016 0.000187 -0.000011 -0.010547 -0.000291 16 H -0.006376 0.000397 -0.020981 0.000958 0.000460 -0.000011 7 8 9 10 11 12 1 C -0.044485 -0.049700 -0.052701 0.000010 -0.055771 -0.006377 2 H -0.002379 0.002274 0.000010 0.000004 0.000218 0.000397 3 C 0.387630 0.000558 -0.055774 0.000219 -0.018448 0.000460 4 H -0.024086 0.001851 -0.006375 0.000397 0.000460 -0.000005 5 C 0.003382 0.397063 -0.055770 0.000218 0.093320 -0.020977 6 H -0.000062 -0.024085 0.001084 -0.000016 -0.010547 -0.000563 7 H 0.471784 -0.000042 0.001084 -0.000016 0.000187 -0.000011 8 H -0.000042 0.474371 -0.006376 0.000397 -0.020976 0.000957 9 C 0.001084 -0.006376 5.303581 0.407693 0.438494 -0.049700 10 H -0.000016 0.000397 0.407693 0.468772 -0.042399 0.002274 11 C 0.000187 -0.020976 0.438494 -0.042399 5.372930 0.397064 12 H -0.000011 0.000957 -0.049700 0.002274 0.397064 0.474371 13 C -0.010550 0.000460 0.438470 -0.042396 -0.112722 0.000558 14 H -0.000291 -0.000011 -0.044486 -0.002379 0.003382 -0.000042 15 H 0.000000 -0.000563 -0.044486 -0.002379 0.387631 -0.024085 16 H -0.000563 -0.000005 -0.049697 0.002274 0.000558 0.001850 13 14 15 16 1 C -0.055775 0.001084 0.001084 -0.006376 2 H 0.000219 -0.000016 -0.000016 0.000397 3 C 0.093358 -0.010549 0.000187 -0.020981 4 H -0.020980 -0.000563 -0.000011 0.000958 5 C -0.018448 0.000187 -0.010547 0.000460 6 H 0.000187 0.000000 -0.000291 -0.000011 7 H -0.010550 -0.000291 0.000000 -0.000563 8 H 0.000460 -0.000011 -0.000563 -0.000005 9 C 0.438470 -0.044486 -0.044486 -0.049697 10 H -0.042396 -0.002379 -0.002379 0.002274 11 C -0.112722 0.003382 0.387631 0.000558 12 H 0.000558 -0.000042 -0.024085 0.001850 13 C 5.372932 0.387630 0.003382 0.397062 14 H 0.387630 0.471785 -0.000062 -0.024086 15 H 0.003382 -0.000062 0.471781 -0.000042 16 H 0.397062 -0.024086 -0.000042 0.474375 Mulliken charges: 1 1 C -0.225050 2 H 0.207327 3 C -0.433385 4 H 0.223826 5 C -0.433380 6 H 0.218419 7 H 0.218418 8 H 0.223826 9 C -0.225050 10 H 0.207328 11 C -0.433381 12 H 0.223827 13 C -0.433386 14 H 0.218417 15 H 0.218418 16 H 0.223827 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017723 3 C 0.008859 5 C 0.008865 9 C -0.017722 11 C 0.008864 13 C 0.008857 APT charges: 1 1 C -0.212416 2 H 0.027393 3 C 0.084232 4 H -0.009714 5 C 0.084228 6 H 0.017999 7 H 0.017989 8 H -0.009710 9 C -0.212412 10 H 0.027392 11 C 0.084225 12 H -0.009711 13 C 0.084231 14 H 0.017988 15 H 0.017998 16 H -0.009714 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185023 3 C 0.092507 5 C 0.092517 9 C -0.185019 11 C 0.092513 13 C 0.092505 Electronic spatial extent (au): = 569.9656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3773 YY= -35.6387 ZZ= -36.8761 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3253 ZZ= 2.0879 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0005 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0002 XZZ= -0.0001 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6978 YYYY= -308.3040 ZZZZ= -86.4891 XXXY= 0.0001 XXXZ= 13.2319 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 2.6496 ZZZY= 0.0000 XXYY= -111.5105 XXZZ= -73.4667 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317452015117D+02 E-N=-1.001830403760D+03 KE= 2.312257345600D+02 Exact polarizability: 64.156 0.000 70.958 5.794 0.000 49.769 Approx polarizability: 63.856 0.000 69.211 7.389 0.000 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8851 -0.0009 -0.0006 -0.0004 2.2701 5.6952 Low frequencies --- 8.2291 209.6302 395.8832 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0395947 2.5533935 0.4529700 Diagonal vibrational hyperpolarizability: 0.0009247 0.0059359 0.0003050 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8851 209.6302 395.8832 Red. masses -- 9.8847 2.2192 6.7691 Frc consts -- 3.8958 0.0575 0.6251 IR Inten -- 5.8311 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9668 Depolar (P) -- 0.2758 0.6394 0.3829 Depolar (U) -- 0.4323 0.7801 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 5 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 7 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 13 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 15 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.1632 421.9372 496.9463 Red. masses -- 4.3770 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3641 0.0000 Raman Activ -- 17.2350 0.0000 3.8873 Depolar (P) -- 0.7500 0.7498 0.5427 Depolar (U) -- 0.8571 0.8570 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 5 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 12 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 13 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 14 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 7 8 9 A A A Frequencies -- 527.9383 574.7021 876.1759 Red. masses -- 1.5776 2.6357 1.6030 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2929 0.0000 171.5192 Raman Activ -- 0.0000 36.1806 0.0004 Depolar (P) -- 0.7419 0.7495 0.7232 Depolar (U) -- 0.8518 0.8568 0.8394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.01 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 5 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 6 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 7 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 8 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 13 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 14 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 15 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 16 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 10 11 12 A A A Frequencies -- 876.6053 905.2687 909.6187 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0074 30.1262 0.0000 Raman Activ -- 9.7565 0.0000 0.7362 Depolar (P) -- 0.7227 0.3478 0.7500 Depolar (U) -- 0.8390 0.5161 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 4 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 5 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 6 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 7 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 8 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 12 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 13 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 14 1 -0.30 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.25 15 1 -0.30 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.25 16 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.0820 1087.1321 1097.1579 Red. masses -- 1.2972 1.9480 1.2742 Frc consts -- 0.7938 1.3565 0.9037 IR Inten -- 3.5096 0.0000 38.4083 Raman Activ -- 0.0000 36.3207 0.0000 Depolar (P) -- 0.4017 0.1277 0.1188 Depolar (U) -- 0.5732 0.2266 0.2124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 5 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 6 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 7 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 8 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 13 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 14 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.11 -0.14 0.20 15 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 16 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.3627 1135.2429 1137.1372 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3472 2.7743 Raman Activ -- 3.5510 0.0000 0.0000 Depolar (P) -- 0.7500 0.6681 0.3057 Depolar (U) -- 0.8571 0.8011 0.4682 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 4 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 5 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 6 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 7 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 8 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 12 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 13 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 14 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 15 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.8646 1221.8307 1247.2767 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9698 12.5478 7.7201 Depolar (P) -- 0.6643 0.0862 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 -0.03 0.06 0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 1 0.16 0.01 -0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 5 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 6 1 0.40 -0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 7 1 0.40 0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 8 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 9 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 13 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 14 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 15 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 16 1 -0.16 0.01 0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.0263 1367.9128 1391.3996 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1352 IR Inten -- 6.2122 2.9451 0.0000 Raman Activ -- 0.0000 0.0000 23.8412 Depolar (P) -- 0.7462 0.5108 0.2107 Depolar (U) -- 0.8547 0.6762 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 5 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 6 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 13 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 14 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9849 1414.2535 1575.2768 Red. masses -- 1.3657 1.9617 1.4005 Frc consts -- 1.6042 2.3117 2.0476 IR Inten -- 0.0000 1.1725 4.9037 Raman Activ -- 26.1238 0.0003 0.0000 Depolar (P) -- 0.7500 0.7499 0.1119 Depolar (U) -- 0.8571 0.8571 0.2012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 5 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 6 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 7 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 13 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 14 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 15 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9833 1677.7035 1679.4363 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1989 11.4857 Raman Activ -- 18.3054 0.0000 0.0000 Depolar (P) -- 0.7500 0.2940 0.7461 Depolar (U) -- 0.8571 0.4544 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 4 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 5 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 6 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 8 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 13 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 14 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7077 1731.9570 3299.1189 Red. masses -- 1.2185 2.5156 1.0605 Frc consts -- 2.0279 4.4460 6.8005 IR Inten -- 0.0000 0.0000 18.9826 Raman Activ -- 18.7657 3.3487 0.0132 Depolar (P) -- 0.7471 0.7500 0.7497 Depolar (U) -- 0.8552 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 3 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 4 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.26 5 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 6 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.32 0.16 7 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.33 0.17 8 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 12 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 13 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 14 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.33 0.17 15 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.32 0.16 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.26 34 35 36 A A A Frequencies -- 3299.6226 3303.9092 3305.9916 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0050 0.0006 42.1605 Raman Activ -- 48.6393 148.5602 0.0017 Depolar (P) -- 0.7500 0.2705 0.4374 Depolar (U) -- 0.8571 0.4258 0.6086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 -0.05 -0.01 -0.32 0.04 0.01 0.23 0.06 0.02 0.33 5 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 6 1 -0.11 -0.33 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 7 1 0.11 -0.32 0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 8 1 0.05 -0.01 0.32 0.04 -0.01 0.23 -0.06 0.02 -0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 0.05 0.01 0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 13 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 14 1 0.11 0.32 0.17 0.10 0.29 0.15 0.11 0.31 0.16 15 1 -0.11 0.33 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 16 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.7677 3319.3626 3372.4075 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6187 0.0000 6.2181 Raman Activ -- 0.0001 320.6477 0.0011 Depolar (P) -- 0.1752 0.1409 0.5762 Depolar (U) -- 0.2982 0.2470 0.7311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.36 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 6 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 0.06 0.03 0.36 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 14 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 16 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.0278 3378.4080 3382.9210 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0000 0.0006 43.3163 Raman Activ -- 124.7314 93.3470 0.0012 Depolar (P) -- 0.6440 0.7500 0.7495 Depolar (U) -- 0.7835 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 5 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 6 1 -0.10 -0.28 -0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 7 1 -0.09 0.28 -0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 8 1 -0.06 0.03 -0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 13 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 14 1 0.09 0.28 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 15 1 0.10 -0.28 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 16 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22372 447.44187 730.31922 X 0.99990 0.00000 0.01383 Y 0.00000 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22027 0.19358 0.11860 Rotational constants (GHZ): 4.58960 4.03347 2.47117 1 imaginary frequencies ignored. Zero-point vibrational energy 400696.0 (Joules/Mol) 95.76863 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.59 603.08 607.07 714.99 (Kelvin) 759.58 826.87 1260.62 1261.24 1302.48 1308.74 1466.23 1564.14 1578.56 1593.25 1633.36 1636.08 1675.98 1757.94 1794.55 1822.97 1968.12 2001.91 2031.53 2034.79 2266.47 2310.65 2413.84 2416.33 2418.16 2491.90 4746.69 4747.42 4753.58 4756.58 4772.08 4775.82 4852.14 4860.22 4860.77 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.851 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818699D-57 -57.086875 -131.447389 Total V=0 0.129401D+14 13.111937 30.191351 Vib (Bot) 0.218291D-69 -69.660964 -160.400297 Vib (Bot) 1 0.947601D+00 -0.023375 -0.053822 Vib (Bot) 2 0.451577D+00 -0.345268 -0.795009 Vib (Bot) 3 0.419172D+00 -0.377607 -0.869473 Vib (Bot) 4 0.415534D+00 -0.381394 -0.878192 Vib (Bot) 5 0.331621D+00 -0.479357 -1.103761 Vib (Bot) 6 0.303513D+00 -0.517823 -1.192332 Vib (Bot) 7 0.266555D+00 -0.574213 -1.322173 Vib (V=0) 0.345024D+01 0.537849 1.238443 Vib (V=0) 1 0.157142D+01 0.196293 0.451982 Vib (V=0) 2 0.117374D+01 0.069571 0.160193 Vib (V=0) 3 0.115246D+01 0.061626 0.141900 Vib (V=0) 4 0.115013D+01 0.060747 0.139874 Vib (V=0) 5 0.109998D+01 0.041384 0.095290 Vib (V=0) 6 0.108491D+01 0.035394 0.081497 Vib (V=0) 7 0.106661D+01 0.028007 0.064489 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128319D+06 5.108291 11.762275 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021441 -0.000005224 0.000018221 2 1 -0.000004505 0.000002086 0.000000214 3 6 -0.000040888 -0.000045895 0.000008029 4 1 -0.000005712 -0.000025312 0.000006601 5 6 -0.000028502 0.000051746 0.000010980 6 1 0.000019484 0.000014938 -0.000004478 7 1 0.000019550 -0.000015066 -0.000003805 8 1 -0.000008997 0.000022899 0.000004504 9 6 -0.000021275 -0.000005711 -0.000017691 10 1 0.000005133 0.000002190 -0.000000630 11 6 0.000027925 0.000051870 -0.000011448 12 1 0.000008677 0.000023195 -0.000004291 13 6 0.000040461 -0.000046096 -0.000008177 14 1 -0.000018613 -0.000014929 0.000003772 15 1 -0.000018962 0.000014956 0.000004636 16 1 0.000004783 -0.000025647 -0.000006439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051870 RMS 0.000021256 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072191 RMS 0.000020295 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06713 0.06837 0.07152 0.08318 Eigenvalues --- 0.08361 0.08699 0.10403 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18075 0.36647 0.38830 Eigenvalues --- 0.38926 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47152 Eigenvalues --- 0.51464 0.54387 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R12 R11 1 0.55169 -0.55169 0.14749 0.14749 -0.14748 R3 D5 D41 D10 D36 1 -0.14748 0.11263 0.11263 0.11263 0.11262 Angle between quadratic step and forces= 65.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036597 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62540 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R3 2.62538 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R4 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R5 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R6 3.81858 -0.00002 0.00000 -0.00052 -0.00052 3.81806 R7 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81868 -0.00001 0.00000 -0.00062 -0.00062 3.81806 R10 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R11 2.62538 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R12 2.62540 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R13 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R14 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A2 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A3 2.10362 -0.00003 0.00000 -0.00048 -0.00048 2.10314 A4 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A5 2.07707 -0.00003 0.00000 0.00001 0.00001 2.07707 A6 1.77755 0.00001 0.00000 0.00007 0.00007 1.77762 A7 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A8 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A9 1.75500 0.00002 0.00000 0.00029 0.00029 1.75528 A10 2.07708 -0.00003 0.00000 0.00000 0.00000 2.07707 A11 2.07502 0.00001 0.00000 -0.00027 -0.00027 2.07474 A12 1.77753 0.00001 0.00000 0.00010 0.00010 1.77762 A13 1.98646 0.00001 0.00000 0.00005 0.00005 1.98651 A14 1.75498 0.00002 0.00000 0.00031 0.00031 1.75528 A15 1.68315 -0.00002 0.00000 0.00001 0.00001 1.68316 A16 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A17 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A18 2.10363 -0.00003 0.00000 -0.00048 -0.00048 2.10314 A19 1.77753 0.00001 0.00000 0.00009 0.00009 1.77762 A20 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A21 1.75499 0.00002 0.00000 0.00030 0.00030 1.75528 A22 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A23 2.07707 -0.00002 0.00000 0.00000 0.00000 2.07707 A24 1.98646 0.00001 0.00000 0.00005 0.00005 1.98651 A25 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A26 1.75502 0.00002 0.00000 0.00027 0.00027 1.75528 A27 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A28 2.07706 -0.00003 0.00000 0.00001 0.00001 2.07707 A29 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A30 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 D1 2.87088 0.00000 0.00000 0.00015 0.00015 2.87103 D2 0.31506 0.00001 0.00000 0.00050 0.00050 0.31556 D3 -1.59235 -0.00001 0.00000 0.00010 0.00010 -1.59224 D4 -0.62514 0.00000 0.00000 0.00011 0.00011 -0.62503 D5 3.10223 0.00001 0.00000 0.00045 0.00045 3.10268 D6 1.19482 -0.00001 0.00000 0.00006 0.00006 1.19487 D7 -0.31503 -0.00001 0.00000 -0.00054 -0.00054 -0.31556 D8 -2.87091 0.00000 0.00000 -0.00013 -0.00013 -2.87103 D9 1.59234 0.00001 0.00000 -0.00010 -0.00010 1.59224 D10 -3.10220 -0.00001 0.00000 -0.00048 -0.00048 -3.10268 D11 0.62511 0.00000 0.00000 -0.00008 -0.00008 0.62503 D12 -1.19483 0.00001 0.00000 -0.00005 -0.00005 -1.19487 D13 -0.95901 -0.00003 0.00000 -0.00049 -0.00049 -0.95950 D14 -3.10391 -0.00001 0.00000 -0.00062 -0.00062 -3.10453 D15 1.15915 -0.00002 0.00000 -0.00076 -0.00076 1.15839 D16 1.15915 -0.00002 0.00000 -0.00076 -0.00076 1.15839 D17 -0.98575 -0.00001 0.00000 -0.00090 -0.00090 -0.98664 D18 -3.00587 -0.00002 0.00000 -0.00103 -0.00103 -3.00690 D19 -3.10391 -0.00001 0.00000 -0.00062 -0.00062 -3.10453 D20 1.03438 0.00001 0.00000 -0.00076 -0.00076 1.03362 D21 -0.98574 -0.00001 0.00000 -0.00090 -0.00090 -0.98664 D22 0.95906 0.00003 0.00000 0.00044 0.00044 0.95950 D23 -1.15910 0.00002 0.00000 0.00070 0.00070 -1.15839 D24 3.10395 0.00001 0.00000 0.00058 0.00058 3.10453 D25 3.10395 0.00001 0.00000 0.00058 0.00058 3.10453 D26 0.98579 0.00001 0.00000 0.00085 0.00085 0.98664 D27 -1.03434 -0.00001 0.00000 0.00073 0.00073 -1.03362 D28 -1.15909 0.00002 0.00000 0.00070 0.00070 -1.15839 D29 3.00593 0.00002 0.00000 0.00096 0.00096 3.00690 D30 0.98580 0.00001 0.00000 0.00084 0.00084 0.98664 D31 1.59238 0.00001 0.00000 -0.00013 -0.00013 1.59224 D32 -2.87088 0.00000 0.00000 -0.00015 -0.00015 -2.87103 D33 -0.31501 -0.00001 0.00000 -0.00055 -0.00055 -0.31556 D34 -1.19481 0.00001 0.00000 -0.00007 -0.00007 -1.19487 D35 0.62512 0.00000 0.00000 -0.00009 -0.00009 0.62503 D36 -3.10220 -0.00001 0.00000 -0.00049 -0.00049 -3.10268 D37 -1.59238 0.00000 0.00000 0.00014 0.00014 -1.59224 D38 0.31506 0.00001 0.00000 0.00051 0.00051 0.31556 D39 2.87087 0.00000 0.00000 0.00017 0.00017 2.87103 D40 1.19480 -0.00001 0.00000 0.00007 0.00007 1.19487 D41 3.10224 0.00001 0.00000 0.00045 0.00045 3.10268 D42 -0.62514 0.00000 0.00000 0.00011 0.00011 -0.62503 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001411 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-1.487069D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R5 R(3,7) 1.076 -DE/DX = 0.0 ! ! R6 R(3,13) 2.0207 -DE/DX = 0.0 ! ! R7 R(5,6) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,11) 2.0208 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,13) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R14 R(11,15) 1.076 -DE/DX = 0.0 ! ! R15 R(13,14) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1792 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1779 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.5286 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.89 -DE/DX = 0.0 ! ! A5 A(1,3,7) 119.0073 -DE/DX = 0.0 ! ! A6 A(1,3,13) 101.8463 -DE/DX = 0.0 ! ! A7 A(4,3,7) 113.8148 -DE/DX = 0.0 ! ! A8 A(4,3,13) 96.4378 -DE/DX = 0.0 ! ! A9 A(7,3,13) 100.554 -DE/DX = 0.0 ! ! A10 A(1,5,6) 119.0079 -DE/DX = 0.0 ! ! A11 A(1,5,8) 118.8898 -DE/DX = 0.0 ! ! A12 A(1,5,11) 101.8447 -DE/DX = 0.0 ! ! A13 A(6,5,8) 113.816 -DE/DX = 0.0 ! ! A14 A(6,5,11) 100.5528 -DE/DX = 0.0 ! ! A15 A(8,5,11) 96.4376 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1778 -DE/DX = 0.0 ! ! A17 A(10,9,13) 118.1792 -DE/DX = 0.0 ! ! A18 A(11,9,13) 120.5289 -DE/DX = 0.0 ! ! A19 A(5,11,9) 101.845 -DE/DX = 0.0 ! ! A20 A(5,11,12) 96.4369 -DE/DX = 0.0 ! ! A21 A(5,11,15) 100.5534 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.89 -DE/DX = 0.0 ! ! A23 A(9,11,15) 119.0076 -DE/DX = 0.0 ! ! A24 A(12,11,15) 113.816 -DE/DX = 0.0 ! ! A25 A(3,13,9) 101.8466 -DE/DX = 0.0 ! ! A26 A(3,13,14) 100.5551 -DE/DX = 0.0 ! ! A27 A(3,13,16) 96.4366 -DE/DX = 0.0 ! ! A28 A(9,13,14) 119.0069 -DE/DX = 0.0 ! ! A29 A(9,13,16) 118.8903 -DE/DX = 0.0 ! ! A30 A(14,13,16) 113.8147 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.4893 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 18.0518 -DE/DX = 0.0 ! ! D3 D(2,1,3,13) -91.2349 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) -35.8178 -DE/DX = 0.0 ! ! D5 D(5,1,3,7) 177.7447 -DE/DX = 0.0 ! ! D6 D(5,1,3,13) 68.458 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -18.0498 -DE/DX = 0.0 ! ! D8 D(2,1,5,8) -164.4908 -DE/DX = 0.0 ! ! D9 D(2,1,5,11) 91.2346 -DE/DX = 0.0 ! ! D10 D(3,1,5,6) -177.743 -DE/DX = 0.0 ! ! D11 D(3,1,5,8) 35.816 -DE/DX = 0.0 ! ! D12 D(3,1,5,11) -68.4586 -DE/DX = 0.0 ! ! D13 D(1,3,13,9) -54.9474 -DE/DX = 0.0 ! ! D14 D(1,3,13,14) -177.8411 -DE/DX = 0.0 ! ! D15 D(1,3,13,16) 66.4146 -DE/DX = 0.0 ! ! D16 D(4,3,13,9) 66.4146 -DE/DX = 0.0 ! ! D17 D(4,3,13,14) -56.4791 -DE/DX = 0.0 ! ! D18 D(4,3,13,16) -172.2234 -DE/DX = 0.0 ! ! D19 D(7,3,13,9) -177.8409 -DE/DX = 0.0 ! ! D20 D(7,3,13,14) 59.2654 -DE/DX = 0.0 ! ! D21 D(7,3,13,16) -56.4789 -DE/DX = 0.0 ! ! D22 D(1,5,11,9) 54.9501 -DE/DX = 0.0 ! ! D23 D(1,5,11,12) -66.4113 -DE/DX = 0.0 ! ! D24 D(1,5,11,15) 177.8433 -DE/DX = 0.0 ! ! D25 D(6,5,11,9) 177.8433 -DE/DX = 0.0 ! ! D26 D(6,5,11,12) 56.4819 -DE/DX = 0.0 ! ! D27 D(6,5,11,15) -59.2635 -DE/DX = 0.0 ! ! D28 D(8,5,11,9) -66.4112 -DE/DX = 0.0 ! ! D29 D(8,5,11,12) 172.2274 -DE/DX = 0.0 ! ! D30 D(8,5,11,15) 56.482 -DE/DX = 0.0 ! ! D31 D(10,9,11,5) 91.2365 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -164.4895 -DE/DX = 0.0 ! ! D33 D(10,9,11,15) -18.0488 -DE/DX = 0.0 ! ! D34 D(13,9,11,5) -68.4575 -DE/DX = 0.0 ! ! D35 D(13,9,11,12) 35.8165 -DE/DX = 0.0 ! ! D36 D(13,9,11,15) -177.7428 -DE/DX = 0.0 ! ! D37 D(10,9,13,3) -91.2367 -DE/DX = 0.0 ! ! D38 D(10,9,13,14) 18.0513 -DE/DX = 0.0 ! ! D39 D(10,9,13,16) 164.4885 -DE/DX = 0.0 ! ! D40 D(11,9,13,3) 68.457 -DE/DX = 0.0 ! ! D41 D(11,9,13,14) 177.745 -DE/DX = 0.0 ! ! D42 D(11,9,13,16) -35.8178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RHF|3-21G|C6H10|AO2013|02-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,1.4061674196,-0.0003541658,0.307717478|H,1.77 63731423,-0.0004983249,1.3178786495|C,0.9827818619,1.2061328398,-0.235 6878349|H,0.8514363598,1.278578482,-1.2994139559|C,0.9821919885,-1.206 5792561,-0.2357800905|H,1.2956166013,-2.1261360082,0.2267756455|H,1.29 66882932,2.1254932639,0.2269327547|H,0.8507845974,-1.2788626858,-1.299 5049761|C,-1.4061599896,0.0003747274,-0.3076804704|H,-1.7763968938,0.0 004723065,-1.3178298499|C,-0.982786846,-1.2060965472,0.2357418553|H,-0 .8514031984,-1.2785132248,1.2994602673|C,-0.9821552679,1.2066193905,0. 2357805034|H,-1.2956134128,2.12615961,-0.2267876209|H,-1.2966881093,-2 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 16:46:55 2015.