Entering Link 1 = C:\G09W\l1.exe PID= 5572. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\CHAIR_6- 31G_OPTFREQ.chk ------------------------------------------------------------- # opt=(ts,modredundant) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------------- 1/5=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.41236 0.00078 -0.27772 H -1.80396 0.00088 -1.27978 C -0.97626 1.20675 0.25659 H -1.29915 2.12654 -0.19893 H -0.82237 1.27855 1.31737 C -0.97767 -1.20557 0.25689 H -1.30172 -2.12513 -0.19828 H -0.82371 -1.2772 1.31766 C 1.41234 -0.0009 0.27773 H 1.80394 -0.00137 1.27979 C 0.97778 1.20562 -0.25658 H 1.30185 2.125 0.19892 H 0.82391 1.27763 -1.31733 C 0.97616 -1.20671 -0.25691 H 1.29917 -2.12663 0.19824 H 0.82214 -1.27809 -1.31771 The following ModRedundant input section has been read: B 3 11 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3893 estimate D2E/DX2 ! ! R3 R(1,6) 1.3893 estimate D2E/DX2 ! ! R4 R(3,4) 1.076 estimate D2E/DX2 ! ! R5 R(3,5) 1.0743 estimate D2E/DX2 ! ! R6 R(3,11) 2.0203 calc D2E/DXDY, step= 0.0026 ! ! R7 R(3,12) 2.4569 estimate D2E/DX2 ! ! R8 R(3,13) 2.3923 estimate D2E/DX2 ! ! R9 R(4,11) 2.4568 estimate D2E/DX2 ! ! R10 R(5,11) 2.3923 estimate D2E/DX2 ! ! R11 R(6,7) 1.076 estimate D2E/DX2 ! ! R12 R(6,8) 1.0743 estimate D2E/DX2 ! ! R13 R(6,14) 2.0203 calc D2E/DXDY, step= 0.0026 ! ! R14 R(6,15) 2.4568 estimate D2E/DX2 ! ! R15 R(6,16) 2.3925 estimate D2E/DX2 ! ! R16 R(7,14) 2.4568 estimate D2E/DX2 ! ! R17 R(8,14) 2.3924 estimate D2E/DX2 ! ! R18 R(9,10) 1.0759 estimate D2E/DX2 ! ! R19 R(9,11) 1.3892 estimate D2E/DX2 ! ! R20 R(9,14) 1.3893 estimate D2E/DX2 ! ! R21 R(11,12) 1.076 estimate D2E/DX2 ! ! R22 R(11,13) 1.0743 estimate D2E/DX2 ! ! R23 R(14,15) 1.076 estimate D2E/DX2 ! ! R24 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1893 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1899 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.5014 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.0146 estimate D2E/DX2 ! ! A5 A(1,3,5) 118.8647 estimate D2E/DX2 ! ! A6 A(1,3,11) 101.8549 estimate D2E/DX2 ! ! A7 A(1,3,12) 127.335 estimate D2E/DX2 ! ! A8 A(1,3,13) 90.5099 estimate D2E/DX2 ! ! A9 A(4,3,5) 113.8215 estimate D2E/DX2 ! ! A10 A(4,3,12) 87.0665 estimate D2E/DX2 ! ! A11 A(4,3,13) 85.5236 estimate D2E/DX2 ! ! A12 A(5,3,12) 82.2626 estimate D2E/DX2 ! ! A13 A(5,3,13) 122.6749 estimate D2E/DX2 ! ! A14 A(12,3,13) 43.5926 estimate D2E/DX2 ! ! A15 A(1,6,7) 119.0169 estimate D2E/DX2 ! ! A16 A(1,6,8) 118.8629 estimate D2E/DX2 ! ! A17 A(1,6,14) 101.843 estimate D2E/DX2 ! ! A18 A(1,6,15) 127.3251 estimate D2E/DX2 ! ! A19 A(1,6,16) 90.4836 estimate D2E/DX2 ! ! A20 A(7,6,8) 113.8213 estimate D2E/DX2 ! ! A21 A(7,6,15) 87.0544 estimate D2E/DX2 ! ! A22 A(7,6,16) 85.5405 estimate D2E/DX2 ! ! A23 A(8,6,15) 82.2855 estimate D2E/DX2 ! ! A24 A(8,6,16) 122.6865 estimate D2E/DX2 ! ! A25 A(15,6,16) 43.5931 estimate D2E/DX2 ! ! A26 A(10,9,11) 118.1935 estimate D2E/DX2 ! ! A27 A(10,9,14) 118.1865 estimate D2E/DX2 ! ! A28 A(11,9,14) 120.5016 estimate D2E/DX2 ! ! A29 A(3,11,9) 101.8495 estimate D2E/DX2 ! ! A30 A(4,11,5) 43.5937 estimate D2E/DX2 ! ! A31 A(4,11,9) 127.3311 estimate D2E/DX2 ! ! A32 A(4,11,12) 87.0713 estimate D2E/DX2 ! ! A33 A(4,11,13) 82.2581 estimate D2E/DX2 ! ! A34 A(5,11,9) 90.505 estimate D2E/DX2 ! ! A35 A(5,11,12) 85.5301 estimate D2E/DX2 ! ! A36 A(5,11,13) 122.6709 estimate D2E/DX2 ! ! A37 A(9,11,12) 119.0151 estimate D2E/DX2 ! ! A38 A(9,11,13) 118.8676 estimate D2E/DX2 ! ! A39 A(12,11,13) 113.8197 estimate D2E/DX2 ! ! A40 A(6,14,9) 101.8459 estimate D2E/DX2 ! ! A41 A(7,14,8) 43.5927 estimate D2E/DX2 ! ! A42 A(7,14,9) 127.3289 estimate D2E/DX2 ! ! A43 A(7,14,15) 87.0561 estimate D2E/DX2 ! ! A44 A(7,14,16) 82.2878 estimate D2E/DX2 ! ! A45 A(8,14,9) 90.4868 estimate D2E/DX2 ! ! A46 A(8,14,15) 85.5414 estimate D2E/DX2 ! ! A47 A(8,14,16) 122.688 estimate D2E/DX2 ! ! A48 A(9,14,15) 119.013 estimate D2E/DX2 ! ! A49 A(9,14,16) 118.8606 estimate D2E/DX2 ! ! A50 A(15,14,16) 113.8238 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 18.0736 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 164.4927 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -91.2237 estimate D2E/DX2 ! ! D4 D(2,1,3,12) -92.3807 estimate D2E/DX2 ! ! D5 D(2,1,3,13) -67.0897 estimate D2E/DX2 ! ! D6 D(6,1,3,4) 177.7532 estimate D2E/DX2 ! ! D7 D(6,1,3,5) -35.8277 estimate D2E/DX2 ! ! D8 D(6,1,3,11) 68.4559 estimate D2E/DX2 ! ! D9 D(6,1,3,12) 67.299 estimate D2E/DX2 ! ! D10 D(6,1,3,13) 92.59 estimate D2E/DX2 ! ! D11 D(2,1,6,7) -18.0828 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -164.5025 estimate D2E/DX2 ! ! D13 D(2,1,6,14) 91.208 estimate D2E/DX2 ! ! D14 D(2,1,6,15) 92.3464 estimate D2E/DX2 ! ! D15 D(2,1,6,16) 67.085 estimate D2E/DX2 ! ! D16 D(3,1,6,7) -177.7624 estimate D2E/DX2 ! ! D17 D(3,1,6,8) 35.818 estimate D2E/DX2 ! ! D18 D(3,1,6,14) -68.4715 estimate D2E/DX2 ! ! D19 D(3,1,6,15) -67.3331 estimate D2E/DX2 ! ! D20 D(3,1,6,16) -92.5945 estimate D2E/DX2 ! ! D21 D(1,3,11,9) -54.9571 estimate D2E/DX2 ! ! D22 D(1,6,14,9) 54.9959 estimate D2E/DX2 ! ! D23 D(10,9,11,3) -91.2258 estimate D2E/DX2 ! ! D24 D(10,9,11,4) -92.3832 estimate D2E/DX2 ! ! D25 D(10,9,11,5) -67.0925 estimate D2E/DX2 ! ! D26 D(10,9,11,12) 18.0754 estimate D2E/DX2 ! ! D27 D(10,9,11,13) 164.497 estimate D2E/DX2 ! ! D28 D(14,9,11,3) 68.4562 estimate D2E/DX2 ! ! D29 D(14,9,11,4) 67.2988 estimate D2E/DX2 ! ! D30 D(14,9,11,5) 92.5895 estimate D2E/DX2 ! ! D31 D(14,9,11,12) 177.7574 estimate D2E/DX2 ! ! D32 D(14,9,11,13) -35.821 estimate D2E/DX2 ! ! D33 D(10,9,14,6) 91.2072 estimate D2E/DX2 ! ! D34 D(10,9,14,7) 92.3444 estimate D2E/DX2 ! ! D35 D(10,9,14,8) 67.0841 estimate D2E/DX2 ! ! D36 D(10,9,14,15) -18.0868 estimate D2E/DX2 ! ! D37 D(10,9,14,16) -164.5004 estimate D2E/DX2 ! ! D38 D(11,9,14,6) -68.4762 estimate D2E/DX2 ! ! D39 D(11,9,14,7) -67.339 estimate D2E/DX2 ! ! D40 D(11,9,14,8) -92.5993 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -177.7702 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 35.8162 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 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 -1.412364 0.000776 -0.277716 2 1 0 -1.803960 0.000883 -1.279777 3 6 0 -0.976264 1.206754 0.256589 4 1 0 -1.299149 2.126541 -0.198933 5 1 0 -0.822365 1.278548 1.317367 6 6 0 -0.977667 -1.205570 0.256892 7 1 0 -1.301719 -2.125125 -0.198280 8 1 0 -0.823712 -1.277196 1.317657 9 6 0 1.412340 -0.000901 0.277731 10 1 0 1.803937 -0.001365 1.279793 11 6 0 0.977782 1.205615 -0.256577 12 1 0 1.301849 2.124999 0.198922 13 1 0 0.823906 1.277632 -1.317333 14 6 0 0.976156 -1.206707 -0.256910 15 1 0 1.299174 -2.126627 0.198239 16 1 0 0.822142 -1.278085 -1.317709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389262 2.121232 0.000000 4 H 2.130235 2.437515 1.075994 0.000000 5 H 2.127226 3.056324 1.074285 1.801550 0.000000 6 C 1.389258 2.121236 2.412324 3.378475 2.705470 7 H 2.130260 2.437579 3.378497 4.251667 3.756588 8 H 2.127190 3.056311 2.705392 3.756529 2.555744 9 C 2.878798 3.573572 2.676622 3.479280 2.777002 10 H 3.573574 4.423610 3.199377 4.042741 2.921823 11 C 2.676730 3.199438 2.020306 2.456795 2.392310 12 H 3.479434 4.042829 2.456888 2.631251 2.545522 13 H 2.777061 2.921845 2.392251 2.545354 3.106743 14 C 2.676467 3.198996 3.146493 4.036201 3.448118 15 H 3.479197 4.042310 4.036391 4.999847 4.165164 16 H 2.776705 2.921234 3.447768 4.164494 4.022984 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074269 1.801538 0.000000 9 C 2.676527 3.479228 2.776743 0.000000 10 H 3.199024 4.042296 2.921253 1.075861 0.000000 11 C 3.146624 4.036502 3.447890 1.389247 2.121265 12 H 4.036365 4.999989 4.164674 2.130228 2.437580 13 H 3.448208 4.165251 4.023054 2.127235 3.056363 14 C 2.020252 2.456755 2.392437 1.389268 2.121209 15 H 2.456785 2.630945 2.545835 2.130220 2.437475 16 H 2.392476 2.545856 3.107087 2.127196 3.056297 11 12 13 14 15 11 C 0.000000 12 H 1.075995 0.000000 13 H 1.074275 1.801524 0.000000 14 C 2.412323 3.378479 2.705479 0.000000 15 H 3.378459 4.251627 3.756570 1.075990 0.000000 16 H 2.705363 3.756497 2.555718 1.074295 1.801577 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 1.412364 0.000773 0.277716 2 1 0 1.803960 0.000880 1.279777 3 6 0 0.976266 1.206752 -0.256589 4 1 0 1.299153 2.126539 0.198933 5 1 0 0.822367 1.278546 -1.317367 6 6 0 0.977665 -1.205572 -0.256892 7 1 0 1.301715 -2.125127 0.198280 8 1 0 0.823710 -1.277198 -1.317657 9 6 0 -1.412340 -0.000899 -0.277731 10 1 0 -1.803937 -0.001362 -1.279793 11 6 0 -0.977780 1.205617 0.256577 12 1 0 -1.301845 2.125001 -0.198922 13 1 0 -0.823904 1.277633 1.317333 14 6 0 -0.976158 -1.206705 0.256910 15 1 0 -1.299178 -2.126625 -0.198239 16 1 0 -0.822144 -1.278084 1.317709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906961 4.0343431 2.4719376 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7664695558 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554468305 A.U. after 13 cycles Convg = 0.3821D-08 -V/T = 2.0088 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18065 -10.18064 -10.18063 -10.18063 -10.16427 Alpha occ. eigenvalues -- -10.16426 -0.80948 -0.75411 -0.69868 -0.63357 Alpha occ. eigenvalues -- -0.55681 -0.54559 -0.47460 -0.45426 -0.43561 Alpha occ. eigenvalues -- -0.40535 -0.37430 -0.36280 -0.35921 -0.35147 Alpha occ. eigenvalues -- -0.33792 -0.25147 -0.19860 Alpha virt. eigenvalues -- 0.00315 0.05045 0.11104 0.11486 0.13349 Alpha virt. eigenvalues -- 0.14414 0.15284 0.15850 0.19324 0.19533 Alpha virt. eigenvalues -- 0.20365 0.20556 0.22948 0.31510 0.32009 Alpha virt. eigenvalues -- 0.36209 0.36531 0.50415 0.50715 0.51347 Alpha virt. eigenvalues -- 0.52546 0.57457 0.57527 0.60770 0.63204 Alpha virt. eigenvalues -- 0.63414 0.65710 0.67289 0.73334 0.75333 Alpha virt. eigenvalues -- 0.80035 0.81748 0.82562 0.85339 0.87106 Alpha virt. eigenvalues -- 0.87621 0.88490 0.91302 0.95032 0.95381 Alpha virt. eigenvalues -- 0.96034 0.97167 0.99105 1.07666 1.17186 Alpha virt. eigenvalues -- 1.18930 1.22751 1.23594 1.38012 1.39783 Alpha virt. eigenvalues -- 1.41921 1.54303 1.56254 1.56326 1.73328 Alpha virt. eigenvalues -- 1.74441 1.74771 1.79721 1.81814 1.90158 Alpha virt. eigenvalues -- 1.99378 2.02591 2.04836 2.07417 2.08755 Alpha virt. eigenvalues -- 2.10251 2.24506 2.27069 2.27310 2.27767 Alpha virt. eigenvalues -- 2.30190 2.31005 2.33052 2.50888 2.54259 Alpha virt. eigenvalues -- 2.60306 2.60513 2.77896 2.81350 2.86797 Alpha virt. eigenvalues -- 2.89756 4.17404 4.27037 4.28244 4.41862 Alpha virt. eigenvalues -- 4.42270 4.51023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786378 0.379949 0.566710 -0.028267 -0.033459 0.566677 2 H 0.379949 0.617845 -0.054918 -0.007557 0.005999 -0.054918 3 C 0.566710 -0.054918 5.088317 0.362207 0.377029 -0.046235 4 H -0.028267 -0.007557 0.362207 0.574610 -0.042435 0.005824 5 H -0.033459 0.005999 0.377029 -0.042435 0.571825 -0.009276 6 C 0.566677 -0.054918 -0.046235 0.005824 -0.009276 5.088291 7 H -0.028263 -0.007556 0.005824 -0.000231 -0.000096 0.362204 8 H -0.033464 0.006000 -0.009277 -0.000096 0.005327 0.377027 9 C -0.052483 -0.000375 -0.038347 0.001939 -0.006982 -0.038339 10 H -0.000375 0.000027 -0.001122 -0.000045 0.001551 -0.001125 11 C -0.038337 -0.001122 0.137351 -0.008716 -0.020632 -0.023400 12 H 0.001938 -0.000045 -0.008711 -0.000774 -0.002028 0.000595 13 H -0.006981 0.001551 -0.020633 -0.002029 0.002259 -0.000205 14 C -0.038348 -0.001126 -0.023407 0.000595 -0.000205 0.137377 15 H 0.001938 -0.000045 0.000596 -0.000002 -0.000044 -0.008717 16 H -0.006982 0.001553 -0.000205 -0.000045 0.000080 -0.020630 7 8 9 10 11 12 1 C -0.028263 -0.033464 -0.052483 -0.000375 -0.038337 0.001938 2 H -0.007556 0.006000 -0.000375 0.000027 -0.001122 -0.000045 3 C 0.005824 -0.009277 -0.038347 -0.001122 0.137351 -0.008711 4 H -0.000231 -0.000096 0.001939 -0.000045 -0.008716 -0.000774 5 H -0.000096 0.005327 -0.006982 0.001551 -0.020632 -0.002028 6 C 0.362204 0.377027 -0.038339 -0.001125 -0.023400 0.000595 7 H 0.574599 -0.042434 0.001938 -0.000045 0.000595 -0.000002 8 H -0.042434 0.571827 -0.006982 0.001553 -0.000205 -0.000044 9 C 0.001938 -0.006982 4.786372 0.379949 0.566711 -0.028266 10 H -0.000045 0.001553 0.379949 0.617841 -0.054914 -0.007556 11 C 0.000595 -0.000205 0.566711 -0.054914 5.088290 0.362208 12 H -0.000002 -0.000044 -0.028266 -0.007556 0.362208 0.574607 13 H -0.000044 0.000080 -0.033456 0.005999 0.377031 -0.042438 14 C -0.008718 -0.020631 0.566678 -0.054921 -0.046235 0.005824 15 H -0.000776 -0.002025 -0.028265 -0.007556 0.005824 -0.000231 16 H -0.002025 0.002259 -0.033467 0.006000 -0.009277 -0.000096 13 14 15 16 1 C -0.006981 -0.038348 0.001938 -0.006982 2 H 0.001551 -0.001126 -0.000045 0.001553 3 C -0.020633 -0.023407 0.000596 -0.000205 4 H -0.002029 0.000595 -0.000002 -0.000045 5 H 0.002259 -0.000205 -0.000044 0.000080 6 C -0.000205 0.137377 -0.008717 -0.020630 7 H -0.000044 -0.008718 -0.000776 -0.002025 8 H 0.000080 -0.020631 -0.002025 0.002259 9 C -0.033456 0.566678 -0.028265 -0.033467 10 H 0.005999 -0.054921 -0.007556 0.006000 11 C 0.377031 -0.046235 0.005824 -0.009277 12 H -0.042438 0.005824 -0.000231 -0.000096 13 H 0.571821 -0.009278 -0.000096 0.005327 14 C -0.009278 5.088321 0.362202 0.377027 15 H -0.000096 0.362202 0.574602 -0.042430 16 H 0.005327 0.377027 -0.042430 0.571831 Mulliken atomic charges: 1 1 C -0.036633 2 H 0.114736 3 C -0.335179 4 H 0.145020 5 H 0.151087 6 C -0.335149 7 H 0.145030 8 H 0.151086 9 C -0.036625 10 H 0.114739 11 C -0.335174 12 H 0.145020 13 H 0.151093 14 C -0.335156 15 H 0.145027 16 H 0.151079 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078103 3 C -0.039071 6 C -0.039033 9 C 0.078113 11 C -0.039060 14 C -0.039051 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 567.5447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2032 YY= -35.4630 ZZ= -36.1373 XY= -0.0043 XZ= 1.7041 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2687 YY= 2.4715 ZZ= 1.7972 XY= -0.0043 XZ= 1.7041 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -0.0012 ZZZ= -0.0001 XYY= -0.0004 XXY= -0.0016 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0008 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6658 YYYY= -312.4058 ZZZZ= -90.7629 XXXY= -0.0273 XXXZ= 10.3526 YYYX= -0.0091 YYYZ= 0.0076 ZZZX= 1.5130 ZZZY= 0.0016 XXYY= -110.9243 XXZZ= -72.9641 YYZZ= -69.1472 XXYZ= 0.0024 YYXZ= 3.5257 ZZXY= -0.0006 N-N= 2.317664695558D+02 E-N=-1.005928284534D+03 KE= 2.325128019165D+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 -0.009067447 0.000023224 0.004090590 2 1 -0.002577028 -0.000000718 -0.009829286 3 6 0.005830436 0.002141019 -0.004149036 4 1 -0.003750437 0.008013950 -0.002742485 5 1 0.000707816 0.001054881 0.009212124 6 6 0.005846284 -0.002160037 -0.004179985 7 1 -0.003760052 -0.008006410 -0.002740417 8 1 0.000714836 -0.001056477 0.009223933 9 6 0.009072132 -0.000013101 -0.004095905 10 1 0.002577399 0.000003534 0.009827705 11 6 -0.005840011 0.002155326 0.004159480 12 1 0.003754997 0.008008980 0.002746184 13 1 -0.000702861 0.001051595 -0.009220022 14 6 -0.005838462 -0.002138222 0.004162164 15 1 0.003747520 -0.008019472 0.002739547 16 1 -0.000715122 -0.001058072 -0.009204592 ------------------------------------------------------------------- Cartesian Forces: Max 0.009829286 RMS 0.005240103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012677095 RMS 0.003465704 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00016469 RMS(Int)= 0.00038055 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00038055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412073 0.000760 -0.277695 2 1 0 -1.803688 0.000920 -1.279749 3 6 0 -0.975830 1.206769 0.256534 4 1 0 -1.299117 2.126629 -0.199087 5 1 0 -0.822246 1.278593 1.317472 6 6 0 -0.977594 -1.205609 0.256927 7 1 0 -1.301757 -2.125176 -0.198220 8 1 0 -0.823654 -1.277275 1.317706 9 6 0 1.412049 -0.000917 0.277710 10 1 0 1.803665 -0.001327 1.279765 11 6 0 0.977348 1.205630 -0.256522 12 1 0 1.301817 2.125087 0.199076 13 1 0 0.823787 1.277677 -1.317438 14 6 0 0.976082 -1.206746 -0.256945 15 1 0 1.299212 -2.126679 0.198179 16 1 0 0.822084 -1.278164 -1.317758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389304 2.121222 0.000000 4 H 2.130319 2.437429 1.076219 0.000000 5 H 2.127278 3.056343 1.074400 1.801810 0.000000 6 C 1.389215 2.121207 2.412378 3.378629 2.705577 7 H 2.130280 2.437607 3.378593 4.251806 3.756714 8 H 2.127185 3.056308 2.705498 3.756766 2.555868 9 C 2.878219 3.573045 2.675989 3.479110 2.776747 10 H 3.573046 4.423134 3.198764 4.042580 2.921477 11 C 2.676097 3.198825 2.019438 2.456385 2.391927 12 H 3.479264 4.042668 2.456478 2.631234 2.545389 13 H 2.776806 2.921498 2.391868 2.545221 3.106795 14 C 2.676152 3.198704 3.146216 4.036244 3.448142 15 H 3.479011 4.042145 4.036223 4.999976 4.165246 16 H 2.776479 2.920990 3.447576 4.164557 4.023091 6 7 8 9 10 6 C 0.000000 7 H 1.076032 0.000000 8 H 1.074283 1.801541 0.000000 9 C 2.676211 3.479042 2.776518 0.000000 10 H 3.198733 4.042131 2.921008 1.075861 0.000000 11 C 3.146347 4.036334 3.447698 1.389289 2.121255 12 H 4.036409 5.000118 4.164737 2.130311 2.437494 13 H 3.448232 4.165333 4.023161 2.127287 3.056383 14 C 2.020128 2.456729 2.392395 1.389225 2.121180 15 H 2.456759 2.631003 2.545857 2.130240 2.437502 16 H 2.392433 2.545879 3.107108 2.127190 3.056295 11 12 13 14 15 11 C 0.000000 12 H 1.076220 0.000000 13 H 1.074390 1.801785 0.000000 14 C 2.412377 3.378634 2.705586 0.000000 15 H 3.378555 4.251766 3.756695 1.076024 0.000000 16 H 2.705469 3.756733 2.555842 1.074309 1.801580 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 1.412073 0.000773 0.277695 2 1 0 1.803688 0.000935 1.279749 3 6 0 0.975826 1.206780 -0.256534 4 1 0 1.299110 2.126642 0.199087 5 1 0 0.822242 1.278604 -1.317472 6 6 0 0.977597 -1.205597 -0.256927 7 1 0 1.301764 -2.125164 0.198220 8 1 0 0.823658 -1.277264 -1.317706 9 6 0 -1.412049 -0.000913 -0.277710 10 1 0 -1.803665 -0.001325 -1.279765 11 6 0 -0.977352 1.205636 0.256522 12 1 0 -1.301824 2.125091 -0.199076 13 1 0 -0.823791 1.277683 1.317438 14 6 0 -0.976079 -1.206741 0.256945 15 1 0 -1.299205 -2.126674 -0.198179 16 1 0 -0.822080 -1.278158 1.317758 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904796 4.0358195 2.4724346 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7780211448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554478417 A.U. after 8 cycles Convg = 0.4539D-08 -V/T = 2.0088 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 -0.009142415 -0.000020927 0.004076453 2 1 -0.002575255 -0.000005431 -0.009830347 3 6 0.005839236 0.002291612 -0.004137867 4 1 -0.003698621 0.007883174 -0.002666621 5 1 0.000687689 0.001061116 0.009135127 6 6 0.005787203 -0.002163716 -0.004176772 7 1 -0.003752182 -0.007982543 -0.002737387 8 1 0.000720640 -0.001053827 0.009213659 9 6 0.009147087 -0.000057355 -0.004081777 10 1 0.002575619 -0.000001177 0.009828768 11 6 -0.005848686 0.002305990 0.004148335 12 1 0.003703002 0.007878251 0.002670316 13 1 -0.000682710 0.001057803 -0.009143038 14 6 -0.005779357 -0.002141966 0.004158949 15 1 0.003739676 -0.007995592 0.002736518 16 1 -0.000720926 -0.001055413 -0.009194316 ------------------------------------------------------------------- Cartesian Forces: Max 0.009830347 RMS 0.005225360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012714638 RMS 0.003458285 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00016467 RMS(Int)= 0.00038055 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00038055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412073 0.000792 -0.277695 2 1 0 -1.803688 0.000845 -1.279749 3 6 0 -0.976190 1.206793 0.256624 4 1 0 -1.299187 2.126593 -0.198873 5 1 0 -0.822307 1.278627 1.317416 6 6 0 -0.977233 -1.205585 0.256837 7 1 0 -1.301687 -2.125213 -0.198434 8 1 0 -0.823593 -1.277241 1.317762 9 6 0 1.412049 -0.000885 0.277710 10 1 0 1.803665 -0.001402 1.279765 11 6 0 0.977709 1.205654 -0.256612 12 1 0 1.301887 2.125050 0.198862 13 1 0 0.823848 1.277711 -1.317382 14 6 0 0.975722 -1.206722 -0.256855 15 1 0 1.299142 -2.126715 0.198393 16 1 0 0.822023 -1.278130 -1.317814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389219 2.121204 0.000000 4 H 2.130255 2.437543 1.076028 0.000000 5 H 2.127220 3.056321 1.074299 1.801553 0.000000 6 C 1.389301 2.121226 2.412378 3.378570 2.705576 7 H 2.130344 2.437493 3.378652 4.251806 3.756825 8 H 2.127242 3.056330 2.705498 3.756654 2.555868 9 C 2.878219 3.573045 2.676307 3.479094 2.776776 10 H 3.573046 4.423134 3.199086 4.042577 2.921579 11 C 2.676414 3.199147 2.020182 2.456770 2.392268 12 H 3.479248 4.042665 2.456862 2.631309 2.545545 13 H 2.776836 2.921601 2.392209 2.545376 3.106765 14 C 2.675834 3.198383 3.146216 4.036032 3.447926 15 H 3.479028 4.042149 4.036434 4.999976 4.165227 16 H 2.776449 2.920888 3.447791 4.164576 4.023091 6 7 8 9 10 6 C 0.000000 7 H 1.076223 0.000000 8 H 1.074384 1.801799 0.000000 9 C 2.675894 3.479058 2.776488 0.000000 10 H 3.198411 4.042135 2.920906 1.075861 0.000000 11 C 3.146347 4.036546 3.447913 1.389204 2.121236 12 H 4.036197 5.000118 4.164756 2.130247 2.437608 13 H 3.448017 4.165314 4.023161 2.127230 3.056361 14 C 2.019384 2.456345 2.392054 1.389311 2.121199 15 H 2.456375 2.630928 2.545702 2.130303 2.437389 16 H 2.392093 2.545723 3.107139 2.127248 3.056316 11 12 13 14 15 11 C 0.000000 12 H 1.076029 0.000000 13 H 1.074289 1.801527 0.000000 14 C 2.412377 3.378575 2.705585 0.000000 15 H 3.378614 4.251766 3.756806 1.076215 0.000000 16 H 2.705470 3.756622 2.555841 1.074410 1.801838 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 1.412073 0.000787 0.277695 2 1 0 1.803688 0.000842 1.279749 3 6 0 0.976187 1.206787 -0.256624 4 1 0 1.299181 2.126588 0.198873 5 1 0 0.822303 1.278621 -1.317416 6 6 0 0.977237 -1.205591 -0.256837 7 1 0 1.301694 -2.125218 0.198434 8 1 0 0.823597 -1.277247 -1.317762 9 6 0 -1.412049 -0.000898 -0.277710 10 1 0 -1.803665 -0.001417 -1.279765 11 6 0 -0.977712 1.205642 0.256612 12 1 0 -1.301894 2.125037 -0.198862 13 1 0 -0.823852 1.277700 1.317382 14 6 0 -0.975718 -1.206734 0.256855 15 1 0 -1.299135 -2.126728 -0.198393 16 1 0 -0.822019 -1.278141 1.317814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904799 4.0358193 2.4724345 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7780204175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554478435 A.U. after 8 cycles Convg = 0.3887D-08 -V/T = 2.0088 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 -0.009142389 0.000067506 0.004076457 2 1 -0.002575245 0.000003999 -0.009830354 3 6 0.005771347 0.002144750 -0.004145808 4 1 -0.003742601 0.007990086 -0.002739454 5 1 0.000713616 0.001052207 0.009201817 6 6 0.005854983 -0.002310694 -0.004168739 7 1 -0.003708074 -0.007875681 -0.002664598 8 1 0.000694684 -0.001062724 0.009146875 9 6 0.009147097 0.000031094 -0.004081766 10 1 0.002575623 0.000008253 0.009828774 11 6 -0.005780944 0.002158999 0.004156257 12 1 0.003747134 0.007985128 0.002743153 13 1 -0.000708660 0.001048929 -0.009209718 14 6 -0.005847263 -0.002288836 0.004150913 15 1 0.003695687 -0.007888671 0.002663728 16 1 -0.000694996 -0.001064344 -0.009127536 ------------------------------------------------------------------- Cartesian Forces: Max 0.009830354 RMS 0.005225360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012720565 RMS 0.003458286 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.01636 0.00920 0.02271 0.02291 0.03266 Eigenvalues --- 0.03803 0.04350 0.05248 0.05333 0.05424 Eigenvalues --- 0.05673 0.06342 0.06392 0.06545 0.06664 Eigenvalues --- 0.10178 0.11205 0.11239 0.12689 0.14136 Eigenvalues --- 0.14496 0.14585 0.14716 0.14980 0.15128 Eigenvalues --- 0.15263 0.15293 0.18101 0.28667 0.28681 Eigenvalues --- 0.30571 0.31122 0.31584 0.32031 0.32552 Eigenvalues --- 0.33488 0.36499 0.36499 0.41450 0.44793 Eigenvalues --- 0.47448 0.47509 Eigenvectors required to have negative eigenvalues: R13 R6 R14 R16 R7 1 0.36950 -0.35562 0.24677 0.24677 -0.23461 R9 R15 R17 R10 R8 1 -0.23459 0.17865 0.17865 -0.16342 -0.16341 RFO step: Lambda0=3.208595054D-07 Lambda=-3.96643508D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01340386 RMS(Int)= 0.00008315 Iteration 2 RMS(Cart)= 0.00003816 RMS(Int)= 0.00002929 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.01010 0.00000 0.02739 0.02739 2.06047 R2 2.62532 0.01266 0.00000 0.02633 0.02633 2.65165 R3 2.62532 0.01268 0.00000 0.02730 0.02730 2.65262 R4 2.03333 0.00666 0.00000 0.02281 0.02281 2.05615 R5 2.03011 0.00790 0.00000 0.02472 0.02473 2.05483 R6 3.81783 -0.00204 0.00000 -0.00713 -0.00718 3.81065 R7 4.64285 0.00273 0.00000 0.02234 0.02236 4.66521 R8 4.52070 0.00096 0.00000 0.00539 0.00539 4.52609 R9 4.64267 0.00273 0.00000 0.02239 0.02241 4.66508 R10 4.52081 0.00096 0.00000 0.00535 0.00535 4.52616 R11 2.03334 0.00666 0.00000 0.02284 0.02284 2.05619 R12 2.03008 0.00791 0.00000 0.02479 0.02481 2.05488 R13 3.81772 -0.00204 0.00000 -0.01111 -0.01117 3.80655 R14 4.64265 0.00273 0.00000 0.01973 0.01975 4.66240 R15 4.52112 0.00095 0.00000 0.00373 0.00373 4.52485 R16 4.64259 0.00273 0.00000 0.01977 0.01979 4.66238 R17 4.52105 0.00096 0.00000 0.00378 0.00378 4.52483 R18 2.03308 0.01010 0.00000 0.02739 0.02739 2.06047 R19 2.62530 0.01267 0.00000 0.02635 0.02635 2.65165 R20 2.62534 0.01267 0.00000 0.02728 0.02728 2.65262 R21 2.03334 0.00666 0.00000 0.02281 0.02282 2.05615 R22 2.03009 0.00791 0.00000 0.02474 0.02475 2.05483 R23 2.03333 0.00667 0.00000 0.02286 0.02286 2.05619 R24 2.03012 0.00790 0.00000 0.02475 0.02476 2.05488 A1 2.06279 -0.00005 0.00000 -0.00355 -0.00358 2.05921 A2 2.06280 -0.00005 0.00000 -0.00362 -0.00366 2.05915 A3 2.10315 -0.00008 0.00000 0.00195 0.00189 2.10503 A4 2.07720 0.00101 0.00000 0.00268 0.00261 2.07981 A5 2.07458 -0.00017 0.00000 -0.00267 -0.00269 2.07189 A6 1.77770 0.00063 0.00000 0.00610 0.00609 1.78379 A7 2.22242 0.00190 0.00000 0.00835 0.00830 2.23072 A8 1.57970 -0.00021 0.00000 0.00537 0.00537 1.58507 A9 1.98656 -0.00099 0.00000 -0.00843 -0.00845 1.97811 A10 1.51960 -0.00121 0.00000 0.00389 0.00384 1.52344 A11 1.49267 -0.00021 0.00000 0.00662 0.00659 1.49926 A12 1.43575 -0.00103 0.00000 -0.00110 -0.00106 1.43469 A13 2.14108 0.00099 0.00000 0.00418 0.00417 2.14525 A14 0.76083 0.00228 0.00000 0.00463 0.00457 0.76541 A15 2.07724 0.00101 0.00000 0.00208 0.00200 2.07924 A16 2.07455 -0.00017 0.00000 -0.00314 -0.00317 2.07138 A17 1.77750 0.00063 0.00000 0.00686 0.00685 1.78434 A18 2.22224 0.00190 0.00000 0.00933 0.00927 2.23152 A19 1.57924 -0.00020 0.00000 0.00619 0.00619 1.58543 A20 1.98656 -0.00099 0.00000 -0.00874 -0.00877 1.97779 A21 1.51939 -0.00121 0.00000 0.00456 0.00450 1.52389 A22 1.49296 -0.00021 0.00000 0.00685 0.00683 1.49979 A23 1.43615 -0.00103 0.00000 -0.00038 -0.00034 1.43581 A24 2.14128 0.00098 0.00000 0.00539 0.00538 2.14666 A25 0.76084 0.00228 0.00000 0.00493 0.00487 0.76572 A26 2.06287 -0.00005 0.00000 -0.00360 -0.00364 2.05923 A27 2.06274 -0.00004 0.00000 -0.00358 -0.00361 2.05913 A28 2.10315 -0.00008 0.00000 0.00195 0.00189 2.10504 A29 1.77761 0.00063 0.00000 0.00614 0.00612 1.78373 A30 0.76085 0.00228 0.00000 0.00462 0.00457 0.76542 A31 2.22235 0.00190 0.00000 0.00838 0.00833 2.23068 A32 1.51968 -0.00122 0.00000 0.00387 0.00382 1.52350 A33 1.43567 -0.00102 0.00000 -0.00108 -0.00104 1.43463 A34 1.57961 -0.00021 0.00000 0.00541 0.00541 1.58502 A35 1.49278 -0.00021 0.00000 0.00659 0.00656 1.49934 A36 2.14101 0.00099 0.00000 0.00420 0.00419 2.14520 A37 2.07721 0.00101 0.00000 0.00269 0.00262 2.07982 A38 2.07463 -0.00017 0.00000 -0.00270 -0.00272 2.07192 A39 1.98653 -0.00099 0.00000 -0.00842 -0.00844 1.97809 A40 1.77755 0.00063 0.00000 0.00684 0.00683 1.78438 A41 0.76084 0.00228 0.00000 0.00494 0.00488 0.76572 A42 2.22231 0.00190 0.00000 0.00930 0.00924 2.23155 A43 1.51942 -0.00121 0.00000 0.00454 0.00448 1.52390 A44 1.43619 -0.00103 0.00000 -0.00040 -0.00037 1.43583 A45 1.57929 -0.00021 0.00000 0.00617 0.00617 1.58546 A46 1.49298 -0.00021 0.00000 0.00684 0.00681 1.49979 A47 2.14131 0.00099 0.00000 0.00538 0.00537 2.14668 A48 2.07717 0.00102 0.00000 0.00212 0.00205 2.07921 A49 2.07451 -0.00016 0.00000 -0.00313 -0.00315 2.07136 A50 1.98660 -0.00100 0.00000 -0.00877 -0.00880 1.97780 D1 0.31544 0.00068 0.00000 0.01995 0.01994 0.33539 D2 2.87094 0.00009 0.00000 0.00175 0.00177 2.87271 D3 -1.59215 -0.00064 0.00000 0.00339 0.00338 -1.58878 D4 -1.61235 -0.00015 0.00000 0.00392 0.00392 -1.60842 D5 -1.17094 0.00108 0.00000 0.00949 0.00949 -1.16144 D6 3.10238 0.00012 0.00000 0.00278 0.00277 3.10515 D7 -0.62531 -0.00047 0.00000 -0.01542 -0.01540 -0.64071 D8 1.19478 -0.00120 0.00000 -0.01377 -0.01380 1.18099 D9 1.17459 -0.00071 0.00000 -0.01325 -0.01325 1.16134 D10 1.61600 0.00052 0.00000 -0.00768 -0.00768 1.60832 D11 -0.31560 -0.00069 0.00000 -0.02119 -0.02119 -0.33679 D12 -2.87111 -0.00009 0.00000 -0.00039 -0.00041 -2.87152 D13 1.59188 0.00064 0.00000 -0.00369 -0.00366 1.58822 D14 1.61175 0.00015 0.00000 -0.00391 -0.00390 1.60784 D15 1.17085 -0.00108 0.00000 -0.00999 -0.00999 1.16086 D16 -3.10254 -0.00012 0.00000 -0.00404 -0.00403 -3.10657 D17 0.62514 0.00047 0.00000 0.01677 0.01675 0.64189 D18 -1.19505 0.00120 0.00000 0.01346 0.01349 -1.18156 D19 -1.17519 0.00072 0.00000 0.01325 0.01325 -1.16193 D20 -1.61608 -0.00052 0.00000 0.00716 0.00717 -1.60891 D21 -0.95918 0.00041 0.00000 0.00718 0.00721 -0.95197 D22 0.95986 -0.00042 0.00000 -0.00757 -0.00760 0.95226 D23 -1.59219 -0.00064 0.00000 0.00340 0.00338 -1.58881 D24 -1.61239 -0.00015 0.00000 0.00392 0.00392 -1.60847 D25 -1.17098 0.00108 0.00000 0.00950 0.00950 -1.16148 D26 0.31548 0.00068 0.00000 0.01994 0.01994 0.33541 D27 2.87101 0.00009 0.00000 0.00172 0.00174 2.87275 D28 1.19479 -0.00120 0.00000 -0.01379 -0.01381 1.18098 D29 1.17459 -0.00071 0.00000 -0.01326 -0.01327 1.16132 D30 1.61599 0.00052 0.00000 -0.00769 -0.00769 1.60830 D31 3.10245 0.00012 0.00000 0.00275 0.00275 3.10520 D32 -0.62520 -0.00047 0.00000 -0.01547 -0.01545 -0.64065 D33 1.59187 0.00064 0.00000 -0.00368 -0.00366 1.58821 D34 1.61171 0.00015 0.00000 -0.00388 -0.00388 1.60783 D35 1.17084 -0.00108 0.00000 -0.00999 -0.00999 1.16085 D36 -0.31567 -0.00069 0.00000 -0.02116 -0.02115 -0.33683 D37 -2.87107 -0.00009 0.00000 -0.00040 -0.00043 -2.87150 D38 -1.19514 0.00120 0.00000 0.01351 0.01354 -1.18160 D39 -1.17529 0.00072 0.00000 0.01330 0.01331 -1.16198 D40 -1.61616 -0.00052 0.00000 0.00720 0.00721 -1.60896 D41 -3.10268 -0.00012 0.00000 -0.00397 -0.00396 -3.10663 D42 0.62511 0.00047 0.00000 0.01679 0.01677 0.64188 Item Value Threshold Converged? Maximum Force 0.012677 0.000450 NO RMS Force 0.003466 0.000300 NO Maximum Displacement 0.045787 0.001800 NO RMS Displacement 0.013391 0.001200 NO Predicted change in Energy=-2.017858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421011 0.000922 -0.279739 2 1 0 -1.814716 0.001082 -1.296531 3 6 0 -0.975029 1.219680 0.253815 4 1 0 -1.308682 2.150770 -0.199657 5 1 0 -0.820733 1.294550 1.327576 6 6 0 -0.975426 -1.218594 0.253759 7 1 0 -1.310904 -2.149159 -0.199494 8 1 0 -0.822381 -1.293559 1.327717 9 6 0 1.421005 -0.000788 0.279740 10 1 0 1.814714 -0.001155 1.296530 11 6 0 0.976543 1.218534 -0.253792 12 1 0 1.311372 2.149208 0.199672 13 1 0 0.822292 1.293626 -1.327543 14 6 0 0.973925 -1.219746 -0.253786 15 1 0 1.308310 -2.150718 0.199440 16 1 0 0.820806 -1.294480 -1.327751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090353 0.000000 3 C 1.403193 2.143275 0.000000 4 H 2.154270 2.465839 1.088067 0.000000 5 H 2.148783 3.089822 1.087371 1.817594 0.000000 6 C 1.403704 2.143692 2.438274 3.416030 2.737317 7 H 2.154393 2.465938 3.415754 4.299929 3.798860 8 H 2.148943 3.089904 2.737324 3.799048 2.588110 9 C 2.896563 3.599239 2.689088 3.508591 2.793072 10 H 3.599242 4.460575 3.218751 4.077371 2.936902 11 C 2.689149 3.218792 2.016507 2.468653 2.395142 12 H 3.508688 4.077438 2.468721 2.650311 2.559000 13 H 2.793096 2.936910 2.395104 2.558881 3.122369 14 C 2.688201 3.217803 3.163365 4.071069 3.470330 15 H 3.508327 4.076943 4.071385 5.050814 4.204211 16 H 2.793231 2.936908 3.470933 4.204410 4.055673 6 7 8 9 10 6 C 0.000000 7 H 1.088087 0.000000 8 H 1.087396 1.817438 0.000000 9 C 2.688235 3.508345 2.793259 0.000000 10 H 3.217827 4.076947 2.936929 1.090353 0.000000 11 C 3.163445 4.071451 3.471010 1.403192 2.143285 12 H 4.071175 5.050903 4.204526 2.154278 2.465869 13 H 3.470383 4.204258 4.055723 2.148796 3.089842 14 C 2.014342 2.467225 2.394435 1.403706 2.143682 15 H 2.467236 2.649421 2.558823 2.154379 2.465903 16 H 2.394448 2.558832 3.122751 2.148932 3.089886 11 12 13 14 15 11 C 0.000000 12 H 1.088069 0.000000 13 H 1.087370 1.817583 0.000000 14 C 2.438281 3.416043 2.737332 0.000000 15 H 3.415750 4.299928 3.798868 1.088088 0.000000 16 H 2.737313 3.799035 2.588107 1.087397 1.817448 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 1.422219 0.000788 0.273546 2 1 0 1.820348 0.000909 1.288614 3 6 0 0.974027 1.219588 -0.258056 4 1 0 1.309736 2.150647 0.193961 5 1 0 0.815063 1.294476 -1.331135 6 6 0 0.974204 -1.218686 -0.258010 7 1 0 1.311569 -2.149282 0.193774 8 1 0 0.816476 -1.293633 -1.331292 9 6 0 -1.422207 -0.000663 -0.273550 10 1 0 -1.820341 -0.000991 -1.288616 11 6 0 -0.975316 1.218617 0.258045 12 1 0 -1.312033 2.149323 -0.193953 13 1 0 -0.816383 1.293691 1.331115 14 6 0 -0.972918 -1.219664 0.258020 15 1 0 -1.309358 -2.150604 -0.193748 16 1 0 -0.815129 -1.294415 1.331308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4985709 4.0105203 2.4399650 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9771392618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556542387 A.U. after 10 cycles Convg = 0.9836D-08 -V/T = 2.0102 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 -0.005213642 0.000026255 0.002762191 2 1 0.000862636 -0.000005140 -0.000216748 3 6 0.002779746 -0.001254594 -0.001789629 4 1 -0.001190448 0.000253161 0.000030526 5 1 -0.000992402 0.000021817 0.000233677 6 6 0.003087553 0.001240852 -0.001883775 7 1 -0.001189246 -0.000254968 0.000039350 8 1 -0.001006220 -0.000022558 0.000241582 9 6 0.005216346 0.000015089 -0.002764651 10 1 -0.000861991 -0.000001607 0.000216780 11 6 -0.002788970 -0.001252420 0.001792114 12 1 0.001186975 0.000250094 -0.000028005 13 1 0.000995740 0.000018227 -0.000235008 14 6 -0.003077545 0.001248092 0.001882475 15 1 0.001186817 -0.000256787 -0.000040489 16 1 0.001004652 -0.000025511 -0.000240390 ------------------------------------------------------------------- Cartesian Forces: Max 0.005216346 RMS 0.001681030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000927645 RMS 0.000381347 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01640 0.00477 0.01952 0.02275 0.03043 Eigenvalues --- 0.03249 0.03803 0.05130 0.05186 0.05320 Eigenvalues --- 0.05663 0.06250 0.06339 0.06416 0.06639 Eigenvalues --- 0.10158 0.11075 0.11113 0.12709 0.14080 Eigenvalues --- 0.14379 0.14506 0.14668 0.14953 0.15081 Eigenvalues --- 0.15261 0.15364 0.18070 0.28639 0.28659 Eigenvalues --- 0.30569 0.31057 0.31761 0.32017 0.32530 Eigenvalues --- 0.33487 0.36499 0.36708 0.41552 0.44836 Eigenvalues --- 0.47448 0.48571 Eigenvectors required to have negative eigenvalues: R13 R6 R14 R16 R7 1 0.37609 -0.35234 0.24662 0.24661 -0.23539 R9 R15 R17 R8 R10 1 -0.23538 0.17906 0.17905 -0.16290 -0.16289 RFO step: Lambda0=1.550629941D-06 Lambda=-1.07869919D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01131426 RMS(Int)= 0.00073231 Iteration 2 RMS(Cart)= 0.00045806 RMS(Int)= 0.00056178 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00056178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06047 -0.00010 0.00000 0.00210 0.00210 2.06257 R2 2.65165 -0.00065 0.00000 0.00264 0.00265 2.65430 R3 2.65262 -0.00062 0.00000 0.00205 0.00205 2.65466 R4 2.05615 0.00021 0.00000 0.00623 0.00639 2.06254 R5 2.05483 0.00010 0.00000 0.00580 0.00594 2.06077 R6 3.81065 -0.00006 0.00000 -0.10429 -0.10420 3.70645 R7 4.66521 0.00056 0.00000 -0.03419 -0.03429 4.63092 R8 4.52609 0.00021 0.00000 -0.03702 -0.03709 4.48900 R9 4.66508 0.00056 0.00000 -0.03408 -0.03419 4.63089 R10 4.52616 0.00021 0.00000 -0.03711 -0.03718 4.48898 R11 2.05619 0.00023 0.00000 0.00600 0.00616 2.06235 R12 2.05488 0.00011 0.00000 0.00568 0.00578 2.06066 R13 3.80655 -0.00015 0.00000 -0.08927 -0.08916 3.71739 R14 4.66240 0.00052 0.00000 -0.02337 -0.02350 4.63890 R15 4.52485 0.00017 0.00000 -0.02608 -0.02611 4.49874 R16 4.66238 0.00052 0.00000 -0.02327 -0.02340 4.63898 R17 4.52483 0.00017 0.00000 -0.02601 -0.02604 4.49878 R18 2.06047 -0.00010 0.00000 0.00210 0.00210 2.06257 R19 2.65165 -0.00065 0.00000 0.00266 0.00267 2.65432 R20 2.65262 -0.00062 0.00000 0.00204 0.00203 2.65465 R21 2.05615 0.00021 0.00000 0.00623 0.00638 2.06253 R22 2.05483 0.00010 0.00000 0.00581 0.00595 2.06078 R23 2.05619 0.00023 0.00000 0.00600 0.00616 2.06235 R24 2.05488 0.00011 0.00000 0.00567 0.00577 2.06065 A1 2.05921 0.00023 0.00000 -0.00393 -0.00476 2.05445 A2 2.05915 0.00021 0.00000 -0.00368 -0.00453 2.05462 A3 2.10503 -0.00068 0.00000 -0.01694 -0.01797 2.08706 A4 2.07981 -0.00040 0.00000 -0.02365 -0.02494 2.05487 A5 2.07189 -0.00010 0.00000 -0.01279 -0.01426 2.05763 A6 1.78379 0.00042 0.00000 0.02681 0.02710 1.81089 A7 2.23072 0.00039 0.00000 0.02849 0.02852 2.25924 A8 1.58507 0.00024 0.00000 0.02475 0.02514 1.61021 A9 1.97811 0.00002 0.00000 -0.01597 -0.01766 1.96045 A10 1.52344 0.00027 0.00000 0.03310 0.03331 1.55675 A11 1.49926 0.00035 0.00000 0.02664 0.02687 1.52613 A12 1.43469 0.00020 0.00000 0.02492 0.02514 1.45982 A13 2.14525 0.00014 0.00000 0.03377 0.03362 2.17887 A14 0.76541 0.00000 0.00000 0.00434 0.00395 0.76936 A15 2.07924 -0.00041 0.00000 -0.02156 -0.02271 2.05653 A16 2.07138 -0.00012 0.00000 -0.01270 -0.01401 2.05737 A17 1.78434 0.00044 0.00000 0.02445 0.02472 1.80906 A18 2.23152 0.00042 0.00000 0.02508 0.02511 2.25663 A19 1.58543 0.00026 0.00000 0.02374 0.02413 1.60956 A20 1.97779 0.00002 0.00000 -0.01538 -0.01688 1.96091 A21 1.52389 0.00028 0.00000 0.03243 0.03262 1.55651 A22 1.49979 0.00036 0.00000 0.02563 0.02581 1.52560 A23 1.43581 0.00021 0.00000 0.02406 0.02427 1.46008 A24 2.14666 0.00016 0.00000 0.03126 0.03112 2.17778 A25 0.76572 0.00001 0.00000 0.00251 0.00216 0.76787 A26 2.05923 0.00022 0.00000 -0.00398 -0.00481 2.05442 A27 2.05913 0.00021 0.00000 -0.00365 -0.00450 2.05463 A28 2.10504 -0.00068 0.00000 -0.01693 -0.01796 2.08708 A29 1.78373 0.00043 0.00000 0.02690 0.02718 1.81092 A30 0.76542 0.00000 0.00000 0.00434 0.00395 0.76937 A31 2.23068 0.00039 0.00000 0.02856 0.02859 2.25927 A32 1.52350 0.00027 0.00000 0.03305 0.03326 1.55676 A33 1.43463 0.00020 0.00000 0.02498 0.02519 1.45983 A34 1.58502 0.00025 0.00000 0.02482 0.02521 1.61023 A35 1.49934 0.00035 0.00000 0.02658 0.02680 1.52614 A36 2.14520 0.00014 0.00000 0.03383 0.03368 2.17888 A37 2.07982 -0.00040 0.00000 -0.02367 -0.02496 2.05486 A38 2.07192 -0.00010 0.00000 -0.01282 -0.01429 2.05762 A39 1.97809 0.00002 0.00000 -0.01596 -0.01765 1.96044 A40 1.78438 0.00044 0.00000 0.02442 0.02469 1.80906 A41 0.76572 0.00001 0.00000 0.00251 0.00215 0.76786 A42 2.23155 0.00041 0.00000 0.02503 0.02506 2.25662 A43 1.52390 0.00028 0.00000 0.03238 0.03257 1.55647 A44 1.43583 0.00021 0.00000 0.02402 0.02423 1.46006 A45 1.58546 0.00026 0.00000 0.02371 0.02410 1.60956 A46 1.49979 0.00036 0.00000 0.02560 0.02578 1.52557 A47 2.14668 0.00016 0.00000 0.03122 0.03107 2.17775 A48 2.07921 -0.00041 0.00000 -0.02151 -0.02265 2.05656 A49 2.07136 -0.00011 0.00000 -0.01265 -0.01396 2.05740 A50 1.97780 0.00001 0.00000 -0.01541 -0.01690 1.96090 D1 0.33539 0.00061 0.00000 0.08196 0.08125 0.41664 D2 2.87271 -0.00023 0.00000 -0.01636 -0.01591 2.85679 D3 -1.58878 0.00014 0.00000 0.03238 0.03242 -1.55636 D4 -1.60842 0.00026 0.00000 0.02964 0.02959 -1.57884 D5 -1.16144 0.00007 0.00000 0.03697 0.03705 -1.12440 D6 3.10515 -0.00006 0.00000 0.00797 0.00740 3.11255 D7 -0.64071 -0.00090 0.00000 -0.09035 -0.08976 -0.73047 D8 1.18099 -0.00054 0.00000 -0.04161 -0.04143 1.13956 D9 1.16134 -0.00041 0.00000 -0.04435 -0.04426 1.11708 D10 1.60832 -0.00061 0.00000 -0.03702 -0.03680 1.57152 D11 -0.33679 -0.00064 0.00000 -0.07704 -0.07644 -0.41323 D12 -2.87152 0.00026 0.00000 0.01568 0.01526 -2.85626 D13 1.58822 -0.00014 0.00000 -0.03009 -0.03014 1.55807 D14 1.60784 -0.00026 0.00000 -0.02664 -0.02656 1.58129 D15 1.16086 -0.00008 0.00000 -0.03389 -0.03396 1.12691 D16 -3.10657 0.00003 0.00000 -0.00300 -0.00254 -3.10911 D17 0.64189 0.00093 0.00000 0.08972 0.08916 0.73105 D18 -1.18156 0.00053 0.00000 0.04395 0.04376 -1.13780 D19 -1.16193 0.00041 0.00000 0.04740 0.04735 -1.11459 D20 -1.60891 0.00059 0.00000 0.04015 0.03994 -1.56897 D21 -0.95197 -0.00039 0.00000 0.00165 0.00189 -0.95008 D22 0.95226 0.00039 0.00000 -0.00397 -0.00425 0.94801 D23 -1.58881 0.00014 0.00000 0.03239 0.03243 -1.55638 D24 -1.60847 0.00026 0.00000 0.02966 0.02960 -1.57887 D25 -1.16148 0.00007 0.00000 0.03699 0.03707 -1.12442 D26 0.33541 0.00061 0.00000 0.08194 0.08123 0.41665 D27 2.87275 -0.00023 0.00000 -0.01645 -0.01600 2.85675 D28 1.18098 -0.00054 0.00000 -0.04164 -0.04146 1.13951 D29 1.16132 -0.00041 0.00000 -0.04438 -0.04429 1.11703 D30 1.60830 -0.00061 0.00000 -0.03704 -0.03683 1.57148 D31 3.10520 -0.00006 0.00000 0.00791 0.00734 3.11254 D32 -0.64065 -0.00091 0.00000 -0.09048 -0.08989 -0.73054 D33 1.58821 -0.00014 0.00000 -0.03005 -0.03011 1.55810 D34 1.60783 -0.00026 0.00000 -0.02659 -0.02652 1.58131 D35 1.16085 -0.00008 0.00000 -0.03384 -0.03391 1.12694 D36 -0.33683 -0.00064 0.00000 -0.07694 -0.07634 -0.41316 D37 -2.87150 0.00026 0.00000 0.01566 0.01524 -2.85626 D38 -1.18160 0.00053 0.00000 0.04405 0.04385 -1.13775 D39 -1.16198 0.00041 0.00000 0.04751 0.04745 -1.11453 D40 -1.60896 0.00059 0.00000 0.04026 0.04005 -1.56890 D41 -3.10663 0.00003 0.00000 -0.00284 -0.00237 -3.10901 D42 0.64188 0.00093 0.00000 0.08976 0.08921 0.73109 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.050868 0.001800 NO RMS Displacement 0.011492 0.001200 NO Predicted change in Energy=-5.894866D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429663 0.001335 -0.271757 2 1 0 -1.807650 0.002141 -1.295681 3 6 0 -0.948163 1.214272 0.247690 4 1 0 -1.318404 2.139805 -0.196795 5 1 0 -0.825872 1.293694 1.328409 6 6 0 -0.952586 -1.213553 0.247734 7 1 0 -1.322685 -2.138536 -0.197771 8 1 0 -0.831208 -1.293362 1.328470 9 6 0 1.429695 -0.000407 0.271725 10 1 0 1.807706 -0.000069 1.295642 11 6 0 0.949625 1.213137 -0.247652 12 1 0 1.320998 2.138200 0.196864 13 1 0 0.827439 1.292758 -1.328373 14 6 0 0.951143 -1.214705 -0.247776 15 1 0 1.320068 -2.140159 0.197729 16 1 0 0.829644 -1.294377 -1.328503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091465 0.000000 3 C 1.404594 2.142423 0.000000 4 H 2.142674 2.452860 1.091447 0.000000 5 H 2.143662 3.085101 1.090512 1.812385 0.000000 6 C 1.404787 2.142704 2.427829 3.402417 2.733167 7 H 2.143821 2.454200 3.402944 4.278344 3.788965 8 H 2.143621 3.085115 2.733128 3.788196 2.587061 9 C 2.910551 3.596828 2.670249 3.514551 2.806931 10 H 3.596846 4.448119 3.188674 4.071731 2.934387 11 C 2.670218 3.188643 1.961368 2.450563 2.375468 12 H 3.514533 4.071717 2.450575 2.668598 2.569560 13 H 2.806907 2.934358 2.375479 2.569552 3.129206 14 C 2.673494 3.192140 3.122944 4.050455 3.454593 15 H 3.516736 4.074597 4.049638 5.043339 4.204145 16 H 2.810703 2.938938 3.455185 4.205767 4.061776 6 7 8 9 10 6 C 0.000000 7 H 1.091349 0.000000 8 H 1.090455 1.812534 0.000000 9 C 2.673492 3.516762 2.810716 0.000000 10 H 3.192157 4.074638 2.938971 1.091466 0.000000 11 C 3.122922 4.049642 3.455151 1.404603 2.142412 12 H 4.050435 5.043339 4.205727 2.142676 2.452833 13 H 3.454591 4.204174 4.061766 2.143666 3.085090 14 C 1.967159 2.454844 2.380654 1.404782 2.142704 15 H 2.454801 2.672183 2.573641 2.143835 2.454219 16 H 2.380629 2.573650 3.133358 2.143630 3.085121 11 12 13 14 15 11 C 0.000000 12 H 1.091446 0.000000 13 H 1.090517 1.812381 0.000000 14 C 2.427843 3.402422 2.733197 0.000000 15 H 3.402967 4.278359 3.789009 1.091350 0.000000 16 H 2.733178 3.788240 2.587136 1.090449 1.812524 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 1.431480 0.000301 0.262058 2 1 0 1.816397 0.000822 1.283398 3 6 0 0.947334 1.213589 -0.254099 4 1 0 1.321236 2.138852 0.187878 5 1 0 0.817779 1.293116 -1.333964 6 6 0 0.950029 -1.214238 -0.254203 7 1 0 1.322481 -2.139492 0.188773 8 1 0 0.821275 -1.293943 -1.334092 9 6 0 -1.431496 0.000602 -0.262036 10 1 0 -1.816436 0.001226 -1.283368 11 6 0 -0.947055 1.213796 0.254091 12 1 0 -1.320774 2.139130 -0.187888 13 1 0 -0.817492 1.293312 1.333960 14 6 0 -0.950298 -1.214045 0.254196 15 1 0 -1.322891 -2.139228 -0.188810 16 1 0 -0.821536 -1.293822 1.334073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5409527 4.0701667 2.4685860 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8953108789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556848670 A.U. after 12 cycles Convg = 0.3383D-08 -V/T = 2.0101 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 -0.000177704 -0.000775181 -0.001632724 2 1 -0.000098571 -0.000008827 0.000695794 3 6 -0.000507620 0.004389703 0.001235378 4 1 0.001292679 -0.000220556 0.000397412 5 1 0.000165290 -0.000124373 -0.001202246 6 6 -0.001103002 -0.003609124 0.000926125 7 1 0.001235755 0.000246476 0.000327978 8 1 0.000423006 0.000101693 -0.001231990 9 6 0.000174412 -0.000765428 0.001637131 10 1 0.000098123 -0.000011144 -0.000695639 11 6 0.000519514 0.004382486 -0.001242060 12 1 -0.001292954 -0.000218287 -0.000396240 13 1 -0.000167046 -0.000124140 0.001205188 14 6 0.001091299 -0.003617477 -0.000923634 15 1 -0.001231237 0.000250455 -0.000328439 16 1 -0.000421943 0.000103723 0.001227965 ------------------------------------------------------------------- Cartesian Forces: Max 0.004389703 RMS 0.001394994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003788891 RMS 0.000741559 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01629 0.00612 0.02023 0.02290 0.03076 Eigenvalues --- 0.03247 0.03823 0.05077 0.05091 0.05397 Eigenvalues --- 0.05804 0.06425 0.06506 0.06660 0.06726 Eigenvalues --- 0.09949 0.10761 0.10808 0.12824 0.13733 Eigenvalues --- 0.13928 0.14160 0.14457 0.14794 0.14866 Eigenvalues --- 0.15075 0.15421 0.18124 0.28260 0.28282 Eigenvalues --- 0.30399 0.30692 0.31720 0.31826 0.32284 Eigenvalues --- 0.33273 0.36499 0.36760 0.41824 0.44767 Eigenvalues --- 0.47448 0.48327 Eigenvectors required to have negative eigenvalues: R13 R6 R14 R16 R7 1 0.36989 -0.36082 0.24622 0.24621 -0.24089 R9 R15 R17 R8 R10 1 -0.24087 0.17945 0.17945 -0.16951 -0.16951 RFO step: Lambda0=3.251853776D-06 Lambda=-2.51732828D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00435697 RMS(Int)= 0.00004205 Iteration 2 RMS(Cart)= 0.00002476 RMS(Int)= 0.00003146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06257 -0.00062 0.00000 -0.00197 -0.00197 2.06060 R2 2.65430 0.00379 0.00000 0.00479 0.00479 2.65909 R3 2.65466 0.00296 0.00000 0.00483 0.00483 2.65949 R4 2.06254 -0.00041 0.00000 -0.00289 -0.00289 2.05965 R5 2.06077 -0.00101 0.00000 -0.00376 -0.00375 2.05702 R6 3.70645 0.00034 0.00000 0.02530 0.02531 3.73176 R7 4.63092 -0.00052 0.00000 0.00566 0.00566 4.63658 R8 4.48900 -0.00016 0.00000 0.00759 0.00758 4.49658 R9 4.63089 -0.00052 0.00000 0.00565 0.00565 4.63654 R10 4.48898 -0.00016 0.00000 0.00761 0.00760 4.49658 R11 2.06235 -0.00046 0.00000 -0.00278 -0.00277 2.05958 R12 2.06066 -0.00092 0.00000 -0.00354 -0.00354 2.05713 R13 3.71739 0.00047 0.00000 0.01479 0.01479 3.73219 R14 4.63890 -0.00043 0.00000 -0.00126 -0.00126 4.63764 R15 4.49874 -0.00026 0.00000 0.00001 0.00001 4.49875 R16 4.63898 -0.00043 0.00000 -0.00131 -0.00131 4.63767 R17 4.49878 -0.00026 0.00000 -0.00001 -0.00002 4.49877 R18 2.06257 -0.00062 0.00000 -0.00197 -0.00197 2.06060 R19 2.65432 0.00378 0.00000 0.00478 0.00478 2.65910 R20 2.65465 0.00297 0.00000 0.00484 0.00483 2.65949 R21 2.06253 -0.00041 0.00000 -0.00289 -0.00288 2.05965 R22 2.06078 -0.00101 0.00000 -0.00377 -0.00376 2.05702 R23 2.06235 -0.00046 0.00000 -0.00278 -0.00278 2.05957 R24 2.06065 -0.00092 0.00000 -0.00353 -0.00353 2.05712 A1 2.05445 -0.00044 0.00000 -0.00122 -0.00126 2.05319 A2 2.05462 -0.00046 0.00000 -0.00161 -0.00165 2.05297 A3 2.08706 0.00099 0.00000 0.00846 0.00843 2.09549 A4 2.05487 0.00086 0.00000 0.01015 0.01007 2.06494 A5 2.05763 -0.00024 0.00000 0.00129 0.00119 2.05882 A6 1.81089 -0.00033 0.00000 -0.00608 -0.00606 1.80483 A7 2.25924 -0.00034 0.00000 -0.00630 -0.00630 2.25294 A8 1.61021 0.00005 0.00000 -0.00418 -0.00415 1.60606 A9 1.96045 -0.00023 0.00000 0.00372 0.00362 1.96407 A10 1.55675 -0.00047 0.00000 -0.01003 -0.01000 1.54674 A11 1.52613 -0.00017 0.00000 -0.00718 -0.00716 1.51896 A12 1.45982 0.00009 0.00000 -0.00605 -0.00604 1.45378 A13 2.17887 -0.00018 0.00000 -0.00866 -0.00867 2.17019 A14 0.76936 -0.00028 0.00000 -0.00146 -0.00148 0.76788 A15 2.05653 0.00076 0.00000 0.00809 0.00804 2.06458 A16 2.05737 -0.00015 0.00000 0.00096 0.00089 2.05826 A17 1.80906 -0.00025 0.00000 -0.00423 -0.00421 1.80485 A18 2.25663 -0.00028 0.00000 -0.00387 -0.00387 2.25276 A19 1.60956 0.00005 0.00000 -0.00316 -0.00314 1.60643 A20 1.96091 -0.00018 0.00000 0.00320 0.00314 1.96404 A21 1.55651 -0.00047 0.00000 -0.00882 -0.00880 1.54771 A22 1.52560 -0.00017 0.00000 -0.00631 -0.00630 1.51931 A23 1.46008 -0.00003 0.00000 -0.00552 -0.00552 1.45457 A24 2.17778 -0.00029 0.00000 -0.00686 -0.00687 2.17091 A25 0.76787 -0.00026 0.00000 -0.00025 -0.00026 0.76761 A26 2.05442 -0.00044 0.00000 -0.00120 -0.00123 2.05318 A27 2.05463 -0.00046 0.00000 -0.00162 -0.00165 2.05297 A28 2.08708 0.00099 0.00000 0.00845 0.00842 2.09550 A29 1.81092 -0.00033 0.00000 -0.00610 -0.00608 1.80484 A30 0.76937 -0.00028 0.00000 -0.00146 -0.00148 0.76789 A31 2.25927 -0.00034 0.00000 -0.00632 -0.00632 2.25295 A32 1.55676 -0.00047 0.00000 -0.01003 -0.01000 1.54676 A33 1.45983 0.00009 0.00000 -0.00606 -0.00605 1.45377 A34 1.61023 0.00005 0.00000 -0.00420 -0.00417 1.60606 A35 1.52614 -0.00017 0.00000 -0.00718 -0.00716 1.51899 A36 2.17888 -0.00018 0.00000 -0.00867 -0.00869 2.17019 A37 2.05486 0.00086 0.00000 0.01015 0.01008 2.06494 A38 2.05762 -0.00024 0.00000 0.00130 0.00120 2.05882 A39 1.96044 -0.00023 0.00000 0.00373 0.00362 1.96406 A40 1.80906 -0.00025 0.00000 -0.00423 -0.00421 1.80485 A41 0.76786 -0.00026 0.00000 -0.00025 -0.00026 0.76760 A42 2.25662 -0.00028 0.00000 -0.00386 -0.00385 2.25276 A43 1.55647 -0.00047 0.00000 -0.00880 -0.00878 1.54770 A44 1.46006 -0.00003 0.00000 -0.00551 -0.00550 1.45456 A45 1.60956 0.00005 0.00000 -0.00315 -0.00313 1.60643 A46 1.52557 -0.00017 0.00000 -0.00629 -0.00628 1.51929 A47 2.17775 -0.00029 0.00000 -0.00685 -0.00686 2.17089 A48 2.05656 0.00076 0.00000 0.00807 0.00802 2.06458 A49 2.05740 -0.00015 0.00000 0.00094 0.00087 2.05827 A50 1.96090 -0.00018 0.00000 0.00321 0.00315 1.96405 D1 0.41664 -0.00027 0.00000 -0.01886 -0.01892 0.39772 D2 2.85679 0.00020 0.00000 0.00445 0.00447 2.86127 D3 -1.55636 -0.00003 0.00000 -0.00798 -0.00797 -1.56433 D4 -1.57884 -0.00018 0.00000 -0.00835 -0.00834 -1.58718 D5 -1.12440 -0.00012 0.00000 -0.00879 -0.00879 -1.13319 D6 3.11255 -0.00017 0.00000 -0.00576 -0.00580 3.10675 D7 -0.73047 0.00030 0.00000 0.01756 0.01759 -0.71289 D8 1.13956 0.00008 0.00000 0.00513 0.00515 1.14470 D9 1.11708 -0.00008 0.00000 0.00476 0.00477 1.12185 D10 1.57152 -0.00002 0.00000 0.00431 0.00433 1.57584 D11 -0.41323 0.00030 0.00000 0.01543 0.01547 -0.39777 D12 -2.85626 -0.00026 0.00000 -0.00359 -0.00360 -2.85986 D13 1.55807 0.00007 0.00000 0.00665 0.00664 1.56471 D14 1.58129 0.00015 0.00000 0.00682 0.00681 1.58810 D15 1.12691 0.00015 0.00000 0.00682 0.00681 1.13372 D16 -3.10911 0.00019 0.00000 0.00223 0.00226 -3.10685 D17 0.73105 -0.00037 0.00000 -0.01679 -0.01681 0.71423 D18 -1.13780 -0.00004 0.00000 -0.00656 -0.00657 -1.14437 D19 -1.11459 0.00004 0.00000 -0.00639 -0.00640 -1.12099 D20 -1.56897 0.00004 0.00000 -0.00639 -0.00640 -1.57537 D21 -0.95008 0.00094 0.00000 0.00533 0.00534 -0.94474 D22 0.94801 -0.00075 0.00000 -0.00404 -0.00405 0.94396 D23 -1.55638 -0.00003 0.00000 -0.00798 -0.00797 -1.56435 D24 -1.57887 -0.00018 0.00000 -0.00835 -0.00834 -1.58720 D25 -1.12442 -0.00012 0.00000 -0.00880 -0.00879 -1.13321 D26 0.41665 -0.00027 0.00000 -0.01887 -0.01892 0.39772 D27 2.85675 0.00020 0.00000 0.00448 0.00450 2.86125 D28 1.13951 0.00008 0.00000 0.00515 0.00517 1.14469 D29 1.11703 -0.00008 0.00000 0.00478 0.00480 1.12183 D30 1.57148 -0.00002 0.00000 0.00434 0.00435 1.57582 D31 3.11254 -0.00017 0.00000 -0.00574 -0.00579 3.10676 D32 -0.73054 0.00030 0.00000 0.01761 0.01763 -0.71290 D33 1.55810 0.00007 0.00000 0.00664 0.00663 1.56473 D34 1.58131 0.00015 0.00000 0.00680 0.00680 1.58811 D35 1.12694 0.00015 0.00000 0.00681 0.00680 1.13374 D36 -0.41316 0.00030 0.00000 0.01540 0.01543 -0.39773 D37 -2.85626 -0.00026 0.00000 -0.00358 -0.00360 -2.85985 D38 -1.13775 -0.00004 0.00000 -0.00659 -0.00661 -1.14435 D39 -1.11453 0.00004 0.00000 -0.00643 -0.00644 -1.12097 D40 -1.56890 0.00004 0.00000 -0.00643 -0.00644 -1.57534 D41 -3.10901 0.00019 0.00000 0.00216 0.00219 -3.10682 D42 0.73109 -0.00037 0.00000 -0.01682 -0.01684 0.71425 Item Value Threshold Converged? Maximum Force 0.003789 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.013112 0.001800 NO RMS Displacement 0.004347 0.001200 NO Predicted change in Energy=-1.251938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428173 0.000997 -0.272016 2 1 0 -1.808902 0.001297 -1.293813 3 6 0 -0.954839 1.219580 0.248585 4 1 0 -1.314270 2.146737 -0.197637 5 1 0 -0.825452 1.298166 1.326535 6 6 0 -0.956495 -1.218595 0.248299 7 1 0 -1.317523 -2.144867 -0.198375 8 1 0 -0.828627 -1.297540 1.326461 9 6 0 1.428190 -0.000739 0.272001 10 1 0 1.808937 -0.000925 1.293792 11 6 0 0.956320 1.218434 -0.248554 12 1 0 1.316891 2.145139 0.197689 13 1 0 0.827024 1.297216 -1.326502 14 6 0 0.955031 -1.219745 -0.248337 15 1 0 1.314920 -2.146465 0.198324 16 1 0 0.827054 -1.298519 -1.326498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090423 0.000000 3 C 1.407131 2.143042 0.000000 4 H 2.150049 2.459508 1.089919 0.000000 5 H 2.145061 3.084683 1.088528 1.811661 0.000000 6 C 1.407343 2.143092 2.438176 3.413550 2.741141 7 H 2.149976 2.459158 3.413330 4.291606 3.797626 8 H 2.144943 3.084437 2.741102 3.797600 2.595708 9 C 2.907709 3.595906 2.677416 3.514726 2.806795 10 H 3.595920 4.447972 3.196959 4.073234 2.937467 11 C 2.677408 3.196942 1.974760 2.453552 2.379490 12 H 3.514733 4.073231 2.453570 2.660694 2.565403 13 H 2.806785 2.937444 2.379487 2.565377 3.125585 14 C 2.677766 3.197387 3.137649 4.060234 3.462689 15 H 3.515306 4.074017 4.060123 5.049853 4.209458 16 H 2.808331 2.939192 3.463647 4.210628 4.063512 6 7 8 9 10 6 C 0.000000 7 H 1.089881 0.000000 8 H 1.088584 1.811659 0.000000 9 C 2.677771 3.515321 2.808345 0.000000 10 H 3.197403 4.074040 2.939221 1.090424 0.000000 11 C 3.137648 4.060133 3.463644 1.407133 2.143041 12 H 4.060240 5.049867 4.210630 2.150046 2.459500 13 H 3.462693 4.209476 4.063514 2.145064 3.084682 14 C 1.974988 2.454149 2.380646 1.407341 2.143091 15 H 2.454133 2.662167 2.566742 2.149977 2.459155 16 H 2.380635 2.566745 3.127215 2.144947 3.084439 11 12 13 14 15 11 C 0.000000 12 H 1.089920 0.000000 13 H 1.088529 1.811657 0.000000 14 C 2.438179 3.413550 2.741153 0.000000 15 H 3.413333 4.291604 3.797641 1.089880 0.000000 16 H 2.741117 3.797612 2.595735 1.088583 1.811659 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 1.429785 0.000182 0.263440 2 1 0 1.816637 0.000251 1.282934 3 6 0 0.954032 1.219042 -0.254301 4 1 0 1.316662 2.145988 0.189766 5 1 0 0.818225 1.297716 -1.331454 6 6 0 0.954298 -1.219134 -0.254048 7 1 0 1.317471 -2.145618 0.190443 8 1 0 0.819919 -1.297991 -1.331424 9 6 0 -1.429791 0.000084 -0.263431 10 1 0 -1.816661 0.000128 -1.282919 11 6 0 -0.954110 1.218980 0.254295 12 1 0 -1.316823 2.145896 -0.189767 13 1 0 -0.818305 1.297674 1.331449 14 6 0 -0.954214 -1.219199 0.254047 15 1 0 -1.317306 -2.145708 -0.190456 16 1 0 -0.819817 -1.298060 1.331420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5104021 4.0596185 2.4554431 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4761081087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556969616 A.U. after 9 cycles Convg = 0.7274D-08 -V/T = 2.0102 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 -0.000326702 -0.000085651 0.000194824 2 1 -0.000140130 0.000015493 -0.000030582 3 6 0.000062774 -0.000216906 -0.000155040 4 1 0.000246926 -0.000068260 -0.000123694 5 1 0.000066679 0.000028204 -0.000015755 6 6 0.000070572 0.000346091 -0.000188124 7 1 0.000264295 0.000032570 -0.000133008 8 1 0.000153611 -0.000050958 -0.000055804 9 6 0.000326230 -0.000084485 -0.000193399 10 1 0.000139752 0.000015066 0.000030481 11 6 -0.000061026 -0.000217645 0.000153131 12 1 -0.000248012 -0.000067765 0.000124398 13 1 -0.000066887 0.000027819 0.000016355 14 6 -0.000072460 0.000344221 0.000188026 15 1 -0.000262555 0.000032688 0.000132673 16 1 -0.000153066 -0.000050482 0.000055517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346091 RMS 0.000159517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000237327 RMS 0.000086605 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01648 0.00591 0.01959 0.02287 0.03090 Eigenvalues --- 0.03239 0.03806 0.05093 0.05103 0.05377 Eigenvalues --- 0.05767 0.06040 0.06469 0.06597 0.06705 Eigenvalues --- 0.10025 0.10824 0.10863 0.12817 0.13863 Eigenvalues --- 0.13971 0.14234 0.14601 0.14835 0.14917 Eigenvalues --- 0.15121 0.15682 0.18108 0.28350 0.28361 Eigenvalues --- 0.30440 0.30782 0.31725 0.31881 0.32351 Eigenvalues --- 0.33346 0.36499 0.36755 0.41763 0.44808 Eigenvalues --- 0.47448 0.48697 Eigenvectors required to have negative eigenvalues: R6 R13 R16 R14 R7 1 -0.36617 0.36422 0.24676 0.24673 -0.23914 R9 R17 R15 R10 R8 1 -0.23913 0.18078 0.18077 -0.16910 -0.16909 RFO step: Lambda0=3.415811253D-08 Lambda=-7.72446385D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103977 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06060 0.00008 0.00000 0.00025 0.00025 2.06086 R2 2.65909 -0.00017 0.00000 -0.00035 -0.00035 2.65874 R3 2.65949 -0.00024 0.00000 -0.00077 -0.00076 2.65873 R4 2.05965 -0.00007 0.00000 -0.00037 -0.00037 2.05928 R5 2.05702 0.00005 0.00000 0.00003 0.00003 2.05705 R6 3.73176 0.00007 0.00000 0.00105 0.00105 3.73280 R7 4.63658 -0.00009 0.00000 -0.00159 -0.00159 4.63498 R8 4.49658 -0.00006 0.00000 -0.00055 -0.00055 4.49602 R9 4.63654 -0.00009 0.00000 -0.00158 -0.00158 4.63496 R10 4.49658 -0.00006 0.00000 -0.00055 -0.00055 4.49603 R11 2.05958 -0.00005 0.00000 -0.00034 -0.00034 2.05923 R12 2.05713 0.00005 0.00000 -0.00003 -0.00002 2.05710 R13 3.73219 0.00007 0.00000 0.00232 0.00232 3.73450 R14 4.63764 -0.00009 0.00000 -0.00076 -0.00076 4.63688 R15 4.49875 -0.00011 0.00000 -0.00098 -0.00098 4.49777 R16 4.63767 -0.00009 0.00000 -0.00078 -0.00078 4.63689 R17 4.49877 -0.00011 0.00000 -0.00098 -0.00098 4.49778 R18 2.06060 0.00008 0.00000 0.00025 0.00025 2.06086 R19 2.65910 -0.00017 0.00000 -0.00035 -0.00035 2.65874 R20 2.65949 -0.00024 0.00000 -0.00076 -0.00076 2.65873 R21 2.05965 -0.00007 0.00000 -0.00037 -0.00037 2.05928 R22 2.05702 0.00005 0.00000 0.00003 0.00003 2.05705 R23 2.05957 -0.00005 0.00000 -0.00034 -0.00034 2.05923 R24 2.05712 0.00005 0.00000 -0.00002 -0.00002 2.05710 A1 2.05319 0.00009 0.00000 0.00062 0.00062 2.05381 A2 2.05297 0.00011 0.00000 0.00081 0.00081 2.05378 A3 2.09549 -0.00023 0.00000 -0.00114 -0.00114 2.09435 A4 2.06494 -0.00005 0.00000 -0.00002 -0.00002 2.06492 A5 2.05882 0.00004 0.00000 0.00018 0.00018 2.05900 A6 1.80483 0.00010 0.00000 0.00075 0.00075 1.80559 A7 2.25294 0.00010 0.00000 0.00099 0.00099 2.25393 A8 1.60606 0.00003 0.00000 0.00045 0.00045 1.60650 A9 1.96407 0.00005 0.00000 0.00081 0.00081 1.96488 A10 1.54674 -0.00008 0.00000 -0.00140 -0.00140 1.54534 A11 1.51896 -0.00005 0.00000 -0.00135 -0.00135 1.51762 A12 1.45378 -0.00006 0.00000 -0.00091 -0.00091 1.45287 A13 2.17019 -0.00006 0.00000 -0.00073 -0.00073 2.16947 A14 0.76788 0.00002 0.00000 0.00035 0.00035 0.76823 A15 2.06458 -0.00005 0.00000 0.00032 0.00032 2.06489 A16 2.05826 0.00007 0.00000 0.00061 0.00061 2.05887 A17 1.80485 0.00011 0.00000 0.00048 0.00049 1.80533 A18 2.25276 0.00012 0.00000 0.00068 0.00067 2.25343 A19 1.60643 0.00004 0.00000 0.00004 0.00004 1.60646 A20 1.96404 0.00003 0.00000 0.00092 0.00092 1.96496 A21 1.54771 -0.00010 0.00000 -0.00184 -0.00184 1.54588 A22 1.51931 -0.00007 0.00000 -0.00143 -0.00143 1.51787 A23 1.45457 -0.00009 0.00000 -0.00155 -0.00155 1.45301 A24 2.17091 -0.00008 0.00000 -0.00152 -0.00152 2.16939 A25 0.76761 0.00003 0.00000 0.00033 0.00033 0.76793 A26 2.05318 0.00009 0.00000 0.00062 0.00062 2.05381 A27 2.05297 0.00011 0.00000 0.00081 0.00081 2.05378 A28 2.09550 -0.00023 0.00000 -0.00115 -0.00115 2.09435 A29 1.80484 0.00010 0.00000 0.00075 0.00075 1.80559 A30 0.76789 0.00002 0.00000 0.00035 0.00035 0.76824 A31 2.25295 0.00010 0.00000 0.00098 0.00098 2.25394 A32 1.54676 -0.00009 0.00000 -0.00141 -0.00141 1.54535 A33 1.45377 -0.00006 0.00000 -0.00091 -0.00091 1.45286 A34 1.60606 0.00003 0.00000 0.00045 0.00045 1.60651 A35 1.51899 -0.00005 0.00000 -0.00135 -0.00135 1.51764 A36 2.17019 -0.00006 0.00000 -0.00073 -0.00073 2.16946 A37 2.06494 -0.00005 0.00000 -0.00002 -0.00002 2.06491 A38 2.05882 0.00004 0.00000 0.00018 0.00018 2.05900 A39 1.96406 0.00005 0.00000 0.00082 0.00082 1.96488 A40 1.80485 0.00011 0.00000 0.00048 0.00048 1.80534 A41 0.76760 0.00003 0.00000 0.00033 0.00033 0.76793 A42 2.25276 0.00012 0.00000 0.00068 0.00068 2.25344 A43 1.54770 -0.00010 0.00000 -0.00183 -0.00183 1.54587 A44 1.45456 -0.00009 0.00000 -0.00155 -0.00155 1.45301 A45 1.60643 0.00004 0.00000 0.00003 0.00003 1.60646 A46 1.51929 -0.00007 0.00000 -0.00142 -0.00142 1.51787 A47 2.17089 -0.00008 0.00000 -0.00151 -0.00151 2.16938 A48 2.06458 -0.00005 0.00000 0.00032 0.00031 2.06490 A49 2.05827 0.00007 0.00000 0.00061 0.00061 2.05888 A50 1.96405 0.00003 0.00000 0.00092 0.00092 1.96497 D1 0.39772 -0.00008 0.00000 -0.00283 -0.00283 0.39489 D2 2.86127 0.00000 0.00000 -0.00105 -0.00105 2.86021 D3 -1.56433 -0.00003 0.00000 -0.00158 -0.00158 -1.56591 D4 -1.58718 0.00002 0.00000 -0.00149 -0.00149 -1.58867 D5 -1.13319 -0.00003 0.00000 -0.00154 -0.00154 -1.13473 D6 3.10675 -0.00013 0.00000 -0.00190 -0.00190 3.10485 D7 -0.71289 -0.00006 0.00000 -0.00013 -0.00013 -0.71301 D8 1.14470 -0.00009 0.00000 -0.00065 -0.00065 1.14405 D9 1.12185 -0.00003 0.00000 -0.00056 -0.00056 1.12129 D10 1.57584 -0.00009 0.00000 -0.00061 -0.00061 1.57523 D11 -0.39777 0.00007 0.00000 0.00306 0.00306 -0.39470 D12 -2.85986 -0.00002 0.00000 -0.00008 -0.00008 -2.85995 D13 1.56471 0.00003 0.00000 0.00152 0.00152 1.56624 D14 1.58810 -0.00004 0.00000 0.00113 0.00113 1.58922 D15 1.13372 0.00002 0.00000 0.00146 0.00146 1.13518 D16 -3.10685 0.00013 0.00000 0.00218 0.00218 -3.10467 D17 0.71423 0.00004 0.00000 -0.00096 -0.00096 0.71327 D18 -1.14437 0.00009 0.00000 0.00064 0.00064 -1.14373 D19 -1.12099 0.00002 0.00000 0.00025 0.00025 -1.12074 D20 -1.57537 0.00008 0.00000 0.00058 0.00058 -1.57479 D21 -0.94474 -0.00015 0.00000 -0.00053 -0.00053 -0.94527 D22 0.94396 0.00017 0.00000 0.00090 0.00090 0.94486 D23 -1.56435 -0.00003 0.00000 -0.00157 -0.00157 -1.56592 D24 -1.58720 0.00002 0.00000 -0.00149 -0.00149 -1.58869 D25 -1.13321 -0.00003 0.00000 -0.00153 -0.00153 -1.13474 D26 0.39772 -0.00008 0.00000 -0.00283 -0.00283 0.39490 D27 2.86125 0.00000 0.00000 -0.00105 -0.00105 2.86020 D28 1.14469 -0.00009 0.00000 -0.00064 -0.00064 1.14404 D29 1.12183 -0.00003 0.00000 -0.00056 -0.00056 1.12127 D30 1.57582 -0.00009 0.00000 -0.00060 -0.00060 1.57522 D31 3.10676 -0.00013 0.00000 -0.00190 -0.00190 3.10486 D32 -0.71290 -0.00006 0.00000 -0.00012 -0.00011 -0.71302 D33 1.56473 0.00003 0.00000 0.00152 0.00152 1.56625 D34 1.58811 -0.00004 0.00000 0.00112 0.00112 1.58924 D35 1.13374 0.00002 0.00000 0.00146 0.00146 1.13520 D36 -0.39773 0.00007 0.00000 0.00305 0.00305 -0.39468 D37 -2.85985 -0.00002 0.00000 -0.00009 -0.00009 -2.85994 D38 -1.14435 0.00009 0.00000 0.00063 0.00063 -1.14372 D39 -1.12097 0.00002 0.00000 0.00024 0.00024 -1.12073 D40 -1.57534 0.00008 0.00000 0.00057 0.00057 -1.57477 D41 -3.10682 0.00013 0.00000 0.00216 0.00216 -3.10465 D42 0.71425 0.00004 0.00000 -0.00097 -0.00097 0.71327 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.004860 0.001800 NO RMS Displacement 0.001040 0.001200 YES Predicted change in Energy=-3.845151D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429300 0.000925 -0.272493 2 1 0 -1.811473 0.001248 -1.293894 3 6 0 -0.955222 1.218963 0.248204 4 1 0 -1.312971 2.146211 -0.198697 5 1 0 -0.825381 1.297380 1.326126 6 6 0 -0.957174 -1.217896 0.248127 7 1 0 -1.316278 -2.144508 -0.198953 8 1 0 -0.827731 -1.296543 1.326109 9 6 0 1.429314 -0.000813 0.272483 10 1 0 1.811502 -0.000980 1.293879 11 6 0 0.956706 1.217814 -0.248175 12 1 0 1.315591 2.144614 0.198745 13 1 0 0.826953 1.296422 -1.326094 14 6 0 0.955708 -1.219047 -0.248164 15 1 0 1.313684 -2.146104 0.198896 16 1 0 0.826161 -1.297514 -1.326146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090558 0.000000 3 C 1.406944 2.143376 0.000000 4 H 2.149704 2.459436 1.089722 0.000000 5 H 2.145017 3.084938 1.088542 1.812000 0.000000 6 C 1.406938 2.143355 2.436860 3.412251 2.739720 7 H 2.149666 2.459346 3.412220 4.290720 3.796504 8 H 2.144956 3.084871 2.739691 3.796452 2.593925 9 C 2.910099 3.599478 2.678518 3.514520 2.806977 10 H 3.599489 4.452249 3.199447 4.074376 2.939376 11 C 2.678513 3.199433 1.975313 2.452713 2.379199 12 H 3.514526 4.074373 2.452727 2.658440 2.563699 13 H 2.806967 2.939354 2.379194 2.563677 3.124817 14 C 2.679028 3.199994 3.137185 4.058856 3.461658 15 H 3.515097 4.075065 4.058823 5.047907 4.207592 16 H 2.807710 2.940227 3.461872 4.207881 4.061479 6 7 8 9 10 6 C 0.000000 7 H 1.089700 0.000000 8 H 1.088571 1.812053 0.000000 9 C 2.679031 3.515104 2.807721 0.000000 10 H 3.200007 4.075078 2.940251 1.090558 0.000000 11 C 3.137186 4.058828 3.461875 1.406945 2.143377 12 H 4.058863 5.047917 4.207890 2.149703 2.459434 13 H 3.461658 4.207598 4.061481 2.145019 3.084938 14 C 1.976214 2.453736 2.380125 1.406937 2.143354 15 H 2.453729 2.659885 2.564765 2.149666 2.459343 16 H 2.380117 2.564763 3.125671 2.144958 3.084871 11 12 13 14 15 11 C 0.000000 12 H 1.089722 0.000000 13 H 1.088543 1.811997 0.000000 14 C 2.436862 3.412252 2.739726 0.000000 15 H 3.412221 4.290719 3.796510 1.089699 0.000000 16 H 2.739697 3.796456 2.593936 1.088571 1.812054 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 1.431067 0.000091 0.263084 2 1 0 1.819949 0.000179 1.281950 3 6 0 0.954285 1.218412 -0.254473 4 1 0 1.315505 2.145445 0.190075 5 1 0 0.817403 1.296919 -1.331517 6 6 0 0.954817 -1.218448 -0.254430 7 1 0 1.316314 -2.145274 0.190270 8 1 0 0.818242 -1.297006 -1.331539 9 6 0 -1.431070 0.000025 -0.263080 10 1 0 -1.819967 0.000094 -1.281940 11 6 0 -0.954338 1.218370 0.254469 12 1 0 -1.315615 2.145384 -0.190073 13 1 0 -0.817453 1.296888 1.331513 14 6 0 -0.954760 -1.218492 0.254430 15 1 0 -1.316208 -2.145334 -0.190275 16 1 0 -0.818172 -1.297047 1.331536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5142718 4.0555350 2.4550464 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4777336800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. DSYEVD returned Info= 221 IAlg= 4 N= 110 NDim= 110 NE2= 134029 trying DSYEV. SCF Done: E(RB3LYP) = -234.556974785 A.U. after 8 cycles Convg = 0.5447D-08 -V/T = 2.0102 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 -0.000209024 -0.000077694 0.000162338 2 1 -0.000034143 0.000003351 0.000045019 3 6 0.000222883 -0.000044749 -0.000123797 4 1 0.000138640 0.000063985 -0.000075598 5 1 0.000012914 0.000053987 -0.000045422 6 6 0.000122819 0.000143565 -0.000125163 7 1 0.000158271 -0.000079666 -0.000087368 8 1 0.000061026 -0.000062561 -0.000074456 9 6 0.000208807 -0.000077414 -0.000161952 10 1 0.000033878 0.000003357 -0.000044971 11 6 -0.000221826 -0.000044704 0.000123075 12 1 -0.000139361 0.000064052 0.000076077 13 1 -0.000012817 0.000053635 0.000045579 14 6 -0.000123786 0.000142999 0.000125179 15 1 -0.000157607 -0.000079631 0.000087095 16 1 -0.000060673 -0.000062512 0.000074363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222883 RMS 0.000108700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077163 RMS 0.000039440 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01734 0.00903 0.01663 0.02287 0.02888 Eigenvalues --- 0.03239 0.03702 0.04410 0.05101 0.05124 Eigenvalues --- 0.05374 0.05763 0.06462 0.06589 0.06699 Eigenvalues --- 0.10018 0.10820 0.10860 0.12513 0.13864 Eigenvalues --- 0.13971 0.14234 0.14399 0.14832 0.14916 Eigenvalues --- 0.15120 0.15979 0.18103 0.28364 0.28374 Eigenvalues --- 0.30445 0.30792 0.31775 0.31893 0.32360 Eigenvalues --- 0.33373 0.36499 0.36733 0.41772 0.44780 Eigenvalues --- 0.47448 0.49104 Eigenvectors required to have negative eigenvalues: R6 R13 R7 R9 R14 1 -0.37016 0.35889 -0.25723 -0.25715 0.22621 R16 R8 R10 R15 R17 1 0.22613 -0.17637 -0.17636 0.16588 0.16584 RFO step: Lambda0=1.749566096D-07 Lambda=-8.23800195D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00156358 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06086 -0.00003 0.00000 -0.00017 -0.00017 2.06068 R2 2.65874 0.00007 0.00000 0.00031 0.00031 2.65905 R3 2.65873 -0.00001 0.00000 0.00060 0.00060 2.65933 R4 2.05928 0.00006 0.00000 -0.00005 -0.00005 2.05922 R5 2.05705 -0.00001 0.00000 -0.00022 -0.00022 2.05682 R6 3.73280 -0.00004 0.00000 -0.00307 -0.00307 3.72973 R7 4.63498 -0.00007 0.00000 -0.00538 -0.00538 4.62960 R8 4.49602 -0.00005 0.00000 -0.00300 -0.00300 4.49303 R9 4.63496 -0.00007 0.00000 -0.00536 -0.00536 4.62959 R10 4.49603 -0.00005 0.00000 -0.00300 -0.00300 4.49304 R11 2.05923 0.00007 0.00000 0.00002 0.00002 2.05925 R12 2.05710 -0.00002 0.00000 -0.00029 -0.00029 2.05681 R13 3.73450 -0.00002 0.00000 -0.00667 -0.00667 3.72783 R14 4.63688 -0.00006 0.00000 -0.00797 -0.00797 4.62891 R15 4.49777 -0.00007 0.00000 -0.00638 -0.00638 4.49139 R16 4.63689 -0.00006 0.00000 -0.00800 -0.00800 4.62889 R17 4.49778 -0.00007 0.00000 -0.00639 -0.00639 4.49139 R18 2.06086 -0.00003 0.00000 -0.00017 -0.00017 2.06068 R19 2.65874 0.00007 0.00000 0.00030 0.00030 2.65904 R20 2.65873 -0.00001 0.00000 0.00060 0.00060 2.65933 R21 2.05928 0.00006 0.00000 -0.00005 -0.00005 2.05922 R22 2.05705 -0.00001 0.00000 -0.00023 -0.00023 2.05682 R23 2.05923 0.00007 0.00000 0.00002 0.00002 2.05925 R24 2.05710 -0.00002 0.00000 -0.00029 -0.00029 2.05681 A1 2.05381 -0.00001 0.00000 0.00004 0.00004 2.05385 A2 2.05378 0.00000 0.00000 0.00010 0.00010 2.05388 A3 2.09435 0.00000 0.00000 0.00004 0.00003 2.09438 A4 2.06492 0.00003 0.00000 0.00050 0.00050 2.06542 A5 2.05900 0.00002 0.00000 -0.00017 -0.00017 2.05883 A6 1.80559 0.00002 0.00000 0.00091 0.00091 1.80650 A7 2.25393 0.00004 0.00000 0.00160 0.00160 2.25553 A8 1.60650 0.00004 0.00000 0.00131 0.00131 1.60782 A9 1.96488 -0.00003 0.00000 0.00009 0.00009 1.96497 A10 1.54534 -0.00006 0.00000 -0.00153 -0.00153 1.54381 A11 1.51762 -0.00005 0.00000 -0.00209 -0.00209 1.51553 A12 1.45287 -0.00003 0.00000 -0.00092 -0.00092 1.45195 A13 2.16947 -0.00001 0.00000 0.00008 0.00008 2.16955 A14 0.76823 0.00001 0.00000 0.00073 0.00073 0.76897 A15 2.06489 0.00003 0.00000 0.00008 0.00008 2.06498 A16 2.05887 0.00004 0.00000 -0.00013 -0.00013 2.05874 A17 1.80533 0.00002 0.00000 0.00147 0.00147 1.80680 A18 2.25343 0.00005 0.00000 0.00241 0.00241 2.25585 A19 1.60646 0.00004 0.00000 0.00149 0.00149 1.60795 A20 1.96496 -0.00003 0.00000 -0.00006 -0.00006 1.96490 A21 1.54588 -0.00008 0.00000 -0.00149 -0.00149 1.54439 A22 1.51787 -0.00006 0.00000 -0.00187 -0.00187 1.51601 A23 1.45301 -0.00005 0.00000 -0.00103 -0.00103 1.45199 A24 2.16939 -0.00003 0.00000 0.00038 0.00038 2.16977 A25 0.76793 0.00001 0.00000 0.00121 0.00121 0.76915 A26 2.05381 -0.00001 0.00000 0.00005 0.00005 2.05385 A27 2.05378 0.00000 0.00000 0.00010 0.00010 2.05388 A28 2.09435 0.00000 0.00000 0.00003 0.00003 2.09438 A29 1.80559 0.00002 0.00000 0.00091 0.00091 1.80650 A30 0.76824 0.00001 0.00000 0.00073 0.00073 0.76897 A31 2.25394 0.00004 0.00000 0.00159 0.00159 2.25553 A32 1.54535 -0.00006 0.00000 -0.00154 -0.00154 1.54381 A33 1.45286 -0.00003 0.00000 -0.00092 -0.00092 1.45195 A34 1.60651 0.00004 0.00000 0.00131 0.00131 1.60782 A35 1.51764 -0.00005 0.00000 -0.00210 -0.00210 1.51554 A36 2.16946 -0.00001 0.00000 0.00008 0.00008 2.16954 A37 2.06491 0.00003 0.00000 0.00051 0.00051 2.06542 A38 2.05900 0.00002 0.00000 -0.00017 -0.00017 2.05883 A39 1.96488 -0.00003 0.00000 0.00010 0.00010 1.96497 A40 1.80534 0.00002 0.00000 0.00146 0.00146 1.80680 A41 0.76793 0.00001 0.00000 0.00122 0.00122 0.76915 A42 2.25344 0.00005 0.00000 0.00241 0.00241 2.25585 A43 1.54587 -0.00008 0.00000 -0.00147 -0.00147 1.54440 A44 1.45301 -0.00005 0.00000 -0.00102 -0.00102 1.45198 A45 1.60646 0.00004 0.00000 0.00149 0.00149 1.60795 A46 1.51787 -0.00006 0.00000 -0.00185 -0.00186 1.51601 A47 2.16938 -0.00003 0.00000 0.00039 0.00039 2.16977 A48 2.06490 0.00003 0.00000 0.00008 0.00008 2.06497 A49 2.05888 0.00004 0.00000 -0.00014 -0.00014 2.05874 A50 1.96497 -0.00003 0.00000 -0.00006 -0.00006 1.96490 D1 0.39489 -0.00003 0.00000 -0.00426 -0.00426 0.39063 D2 2.86021 -0.00002 0.00000 -0.00359 -0.00359 2.85663 D3 -1.56591 0.00000 0.00000 -0.00318 -0.00318 -1.56908 D4 -1.58867 -0.00001 0.00000 -0.00390 -0.00390 -1.59257 D5 -1.13473 0.00001 0.00000 -0.00260 -0.00260 -1.13733 D6 3.10485 -0.00006 0.00000 -0.00379 -0.00379 3.10106 D7 -0.71301 -0.00005 0.00000 -0.00312 -0.00312 -0.71613 D8 1.14405 -0.00004 0.00000 -0.00271 -0.00271 1.14135 D9 1.12129 -0.00004 0.00000 -0.00343 -0.00343 1.11786 D10 1.57523 -0.00002 0.00000 -0.00213 -0.00213 1.57310 D11 -0.39470 0.00004 0.00000 0.00306 0.00306 -0.39164 D12 -2.85995 0.00000 0.00000 0.00325 0.00325 -2.85670 D13 1.56624 0.00001 0.00000 0.00258 0.00258 1.56882 D14 1.58922 0.00000 0.00000 0.00306 0.00306 1.59228 D15 1.13518 -0.00001 0.00000 0.00175 0.00174 1.13693 D16 -3.10467 0.00008 0.00000 0.00261 0.00261 -3.10206 D17 0.71327 0.00004 0.00000 0.00279 0.00279 0.71606 D18 -1.14373 0.00004 0.00000 0.00213 0.00213 -1.14160 D19 -1.12074 0.00004 0.00000 0.00260 0.00261 -1.11814 D20 -1.57479 0.00003 0.00000 0.00129 0.00129 -1.57350 D21 -0.94527 0.00003 0.00000 0.00143 0.00143 -0.94384 D22 0.94486 -0.00001 0.00000 -0.00087 -0.00087 0.94399 D23 -1.56592 0.00000 0.00000 -0.00317 -0.00316 -1.56909 D24 -1.58869 -0.00001 0.00000 -0.00388 -0.00389 -1.59257 D25 -1.13474 0.00001 0.00000 -0.00259 -0.00259 -1.13733 D26 0.39490 -0.00003 0.00000 -0.00427 -0.00427 0.39063 D27 2.86020 -0.00002 0.00000 -0.00357 -0.00357 2.85663 D28 1.14404 -0.00004 0.00000 -0.00269 -0.00269 1.14135 D29 1.12127 -0.00004 0.00000 -0.00341 -0.00341 1.11786 D30 1.57522 -0.00002 0.00000 -0.00212 -0.00212 1.57311 D31 3.10486 -0.00006 0.00000 -0.00379 -0.00379 3.10107 D32 -0.71302 -0.00005 0.00000 -0.00310 -0.00310 -0.71611 D33 1.56625 0.00001 0.00000 0.00257 0.00257 1.56882 D34 1.58924 0.00000 0.00000 0.00305 0.00305 1.59229 D35 1.13520 -0.00001 0.00000 0.00173 0.00173 1.13693 D36 -0.39468 0.00004 0.00000 0.00304 0.00304 -0.39164 D37 -2.85994 0.00000 0.00000 0.00324 0.00324 -2.85670 D38 -1.14372 0.00004 0.00000 0.00211 0.00211 -1.14161 D39 -1.12073 0.00004 0.00000 0.00259 0.00259 -1.11814 D40 -1.57477 0.00003 0.00000 0.00127 0.00127 -1.57350 D41 -3.10465 0.00008 0.00000 0.00258 0.00258 -3.10208 D42 0.71327 0.00004 0.00000 0.00278 0.00278 0.71605 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.005561 0.001800 NO RMS Displacement 0.001563 0.001200 NO Predicted change in Energy=-4.032154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429366 0.000856 -0.272287 2 1 0 -1.814160 0.001089 -1.292607 3 6 0 -0.954575 1.219215 0.247447 4 1 0 -1.310579 2.146520 -0.200659 5 1 0 -0.825302 1.298471 1.325256 6 6 0 -0.955547 -1.218085 0.247373 7 1 0 -1.313335 -2.144821 -0.200526 8 1 0 -0.826311 -1.297457 1.325170 9 6 0 1.429375 -0.000884 0.272287 10 1 0 1.814173 -0.001146 1.292605 11 6 0 0.956064 1.218061 -0.247421 12 1 0 1.313195 2.144925 0.200702 13 1 0 0.826879 1.297497 -1.325227 14 6 0 0.954079 -1.219236 -0.247408 15 1 0 1.310753 -2.146416 0.200459 16 1 0 0.824743 -1.298416 -1.325208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090467 0.000000 3 C 1.407107 2.143475 0.000000 4 H 2.150143 2.459435 1.089694 0.000000 5 H 2.144958 3.084518 1.088423 1.811932 0.000000 6 C 1.407256 2.143628 2.437300 3.412822 2.740776 7 H 2.150010 2.459348 3.412642 4.291342 3.797690 8 H 2.145032 3.084611 2.740726 3.797848 2.595929 9 C 2.910149 3.601308 2.678148 3.513171 2.807247 10 H 3.601311 4.455123 3.201187 4.075092 2.942260 11 C 2.678150 3.201184 1.973687 2.449876 2.377613 12 H 3.513174 4.075090 2.449879 2.654295 2.560132 13 H 2.807241 2.942249 2.377606 2.560121 3.123262 14 C 2.677696 3.200747 3.135902 4.056991 3.460971 15 H 3.513192 4.075059 4.057264 5.045947 4.206560 16 H 2.806734 2.941698 3.460879 4.206161 4.060964 6 7 8 9 10 6 C 0.000000 7 H 1.089709 0.000000 8 H 1.088416 1.811896 0.000000 9 C 2.677695 3.513186 2.806739 0.000000 10 H 3.200750 4.075057 2.941707 1.090467 0.000000 11 C 3.135903 4.057259 3.460886 1.407106 2.143477 12 H 4.056995 5.045945 4.206175 2.150144 2.459441 13 H 3.460963 4.206545 4.060964 2.144958 3.084520 14 C 1.972684 2.449505 2.376743 1.407256 2.143629 15 H 2.449513 2.654549 2.559833 2.150009 2.459350 16 H 2.376741 2.559823 3.122577 2.145031 3.084611 11 12 13 14 15 11 C 0.000000 12 H 1.089694 0.000000 13 H 1.088423 1.811932 0.000000 14 C 2.437298 3.412820 2.740769 0.000000 15 H 3.412640 4.291342 3.797682 1.089709 0.000000 16 H 2.740716 3.797839 2.595913 1.088416 1.811897 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 1.431329 -0.000015 0.261801 2 1 0 1.823592 -0.000029 1.279272 3 6 0 0.953484 1.218640 -0.254430 4 1 0 1.313327 2.145723 0.191063 5 1 0 0.816362 1.297989 -1.331262 6 6 0 0.952970 -1.218660 -0.254382 7 1 0 1.313467 -2.145619 0.190874 8 1 0 0.815789 -1.297940 -1.331204 9 6 0 -1.431328 -0.000005 -0.261804 10 1 0 -1.823594 -0.000019 -1.279274 11 6 0 -0.953477 1.218645 0.254430 12 1 0 -1.313318 2.145731 -0.191055 13 1 0 -0.816347 1.297988 1.331261 14 6 0 -0.952978 -1.218653 0.254383 15 1 0 -1.313490 -2.145610 -0.190866 16 1 0 -0.815793 -1.297925 1.331205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5139432 4.0603431 2.4559157 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5195356369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556979863 A.U. after 8 cycles Convg = 0.7371D-08 -V/T = 2.0102 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 -0.000254255 0.000055588 0.000167509 2 1 0.000067018 -0.000006656 -0.000052453 3 6 0.000131858 -0.000240001 -0.000150133 4 1 -0.000025440 0.000037603 -0.000036057 5 1 0.000044142 0.000083840 0.000034682 6 6 0.000237967 0.000202983 -0.000148831 7 1 0.000004378 -0.000049254 -0.000028562 8 1 -0.000004403 -0.000084326 0.000052641 9 6 0.000254799 0.000054830 -0.000168376 10 1 -0.000067029 -0.000006387 0.000052469 11 6 -0.000132742 -0.000239407 0.000150562 12 1 0.000025271 0.000037584 0.000036249 13 1 -0.000043562 0.000083806 -0.000034795 14 6 -0.000237390 0.000203619 0.000148958 15 1 -0.000005119 -0.000049283 0.000028630 16 1 0.000004508 -0.000084539 -0.000052493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254799 RMS 0.000120344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096278 RMS 0.000033250 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01826 0.00402 0.01224 0.02287 0.02767 Eigenvalues --- 0.03234 0.03739 0.04410 0.05098 0.05124 Eigenvalues --- 0.05371 0.05760 0.06462 0.06584 0.06697 Eigenvalues --- 0.10022 0.10805 0.10845 0.12464 0.13866 Eigenvalues --- 0.13968 0.14232 0.14324 0.14829 0.14910 Eigenvalues --- 0.15119 0.16111 0.18098 0.28356 0.28366 Eigenvalues --- 0.30438 0.30791 0.31570 0.31900 0.32364 Eigenvalues --- 0.33430 0.36499 0.36767 0.41777 0.44778 Eigenvalues --- 0.47448 0.49374 Eigenvectors required to have negative eigenvalues: R6 R13 R7 R9 R14 1 0.37928 -0.35054 0.25167 0.25162 -0.23279 R16 R10 R8 R15 R17 1 -0.23277 0.17463 0.17462 -0.17074 -0.17073 RFO step: Lambda0=8.038383430D-08 Lambda=-5.59449397D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132472 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06068 0.00002 0.00000 0.00002 0.00002 2.06070 R2 2.65905 -0.00010 0.00000 0.00081 0.00081 2.65985 R3 2.65933 -0.00005 0.00000 0.00081 0.00081 2.66013 R4 2.05922 0.00004 0.00000 0.00025 0.00025 2.05948 R5 2.05682 0.00006 0.00000 0.00027 0.00027 2.05709 R6 3.72973 -0.00003 0.00000 -0.01098 -0.01098 3.71875 R7 4.62960 0.00001 0.00000 -0.00754 -0.00754 4.62206 R8 4.49303 -0.00003 0.00000 -0.00640 -0.00640 4.48663 R9 4.62959 0.00001 0.00000 -0.00753 -0.00753 4.62207 R10 4.49304 -0.00003 0.00000 -0.00641 -0.00641 4.48663 R11 2.05925 0.00005 0.00000 0.00028 0.00028 2.05953 R12 2.05681 0.00006 0.00000 0.00024 0.00024 2.05705 R13 3.72783 -0.00006 0.00000 -0.01055 -0.01055 3.71728 R14 4.62891 -0.00002 0.00000 -0.00753 -0.00753 4.62138 R15 4.49139 -0.00002 0.00000 -0.00611 -0.00611 4.48528 R16 4.62889 -0.00002 0.00000 -0.00753 -0.00753 4.62136 R17 4.49139 -0.00002 0.00000 -0.00612 -0.00612 4.48528 R18 2.06068 0.00002 0.00000 0.00002 0.00002 2.06070 R19 2.65904 -0.00010 0.00000 0.00081 0.00081 2.65985 R20 2.65933 -0.00005 0.00000 0.00081 0.00081 2.66013 R21 2.05922 0.00004 0.00000 0.00025 0.00025 2.05948 R22 2.05682 0.00006 0.00000 0.00027 0.00027 2.05709 R23 2.05925 0.00005 0.00000 0.00028 0.00028 2.05953 R24 2.05681 0.00006 0.00000 0.00024 0.00024 2.05705 A1 2.05385 0.00001 0.00000 -0.00041 -0.00042 2.05343 A2 2.05388 0.00000 0.00000 -0.00046 -0.00046 2.05342 A3 2.09438 -0.00003 0.00000 -0.00078 -0.00079 2.09360 A4 2.06542 -0.00003 0.00000 -0.00141 -0.00141 2.06401 A5 2.05883 0.00007 0.00000 -0.00056 -0.00057 2.05826 A6 1.80650 0.00002 0.00000 0.00213 0.00213 1.80863 A7 2.25553 0.00003 0.00000 0.00280 0.00280 2.25834 A8 1.60782 0.00003 0.00000 0.00238 0.00239 1.61020 A9 1.96497 -0.00004 0.00000 -0.00150 -0.00150 1.96347 A10 1.54381 0.00001 0.00000 0.00133 0.00133 1.54514 A11 1.51553 -0.00003 0.00000 0.00017 0.00017 1.51570 A12 1.45195 -0.00005 0.00000 0.00069 0.00069 1.45265 A13 2.16955 -0.00001 0.00000 0.00234 0.00234 2.17189 A14 0.76897 0.00001 0.00000 0.00095 0.00095 0.76991 A15 2.06498 -0.00002 0.00000 -0.00120 -0.00121 2.06377 A16 2.05874 0.00005 0.00000 -0.00054 -0.00055 2.05819 A17 1.80680 0.00002 0.00000 0.00204 0.00204 1.80884 A18 2.25585 0.00003 0.00000 0.00275 0.00275 2.25860 A19 1.60795 0.00003 0.00000 0.00230 0.00230 1.61026 A20 1.96490 -0.00005 0.00000 -0.00148 -0.00149 1.96342 A21 1.54439 0.00000 0.00000 0.00101 0.00101 1.54540 A22 1.51601 -0.00003 0.00000 0.00000 0.00000 1.51601 A23 1.45199 -0.00003 0.00000 0.00068 0.00068 1.45267 A24 2.16977 0.00001 0.00000 0.00227 0.00227 2.17204 A25 0.76915 0.00001 0.00000 0.00092 0.00092 0.77007 A26 2.05385 0.00001 0.00000 -0.00042 -0.00042 2.05344 A27 2.05388 0.00000 0.00000 -0.00046 -0.00046 2.05342 A28 2.09438 -0.00003 0.00000 -0.00078 -0.00079 2.09359 A29 1.80650 0.00002 0.00000 0.00213 0.00213 1.80863 A30 0.76897 0.00001 0.00000 0.00094 0.00094 0.76991 A31 2.25553 0.00003 0.00000 0.00280 0.00280 2.25833 A32 1.54381 0.00001 0.00000 0.00132 0.00132 1.54514 A33 1.45195 -0.00005 0.00000 0.00070 0.00070 1.45264 A34 1.60782 0.00003 0.00000 0.00239 0.00239 1.61020 A35 1.51554 -0.00003 0.00000 0.00016 0.00016 1.51569 A36 2.16954 -0.00001 0.00000 0.00235 0.00235 2.17189 A37 2.06542 -0.00003 0.00000 -0.00141 -0.00141 2.06401 A38 2.05883 0.00007 0.00000 -0.00056 -0.00057 2.05826 A39 1.96497 -0.00004 0.00000 -0.00149 -0.00150 1.96347 A40 1.80680 0.00002 0.00000 0.00204 0.00204 1.80884 A41 0.76915 0.00001 0.00000 0.00093 0.00092 0.77007 A42 2.25585 0.00003 0.00000 0.00275 0.00275 2.25860 A43 1.54440 0.00000 0.00000 0.00101 0.00101 1.54541 A44 1.45198 -0.00003 0.00000 0.00068 0.00068 1.45267 A45 1.60795 0.00003 0.00000 0.00230 0.00230 1.61026 A46 1.51601 -0.00003 0.00000 0.00001 0.00000 1.51602 A47 2.16977 0.00001 0.00000 0.00227 0.00227 2.17204 A48 2.06497 -0.00002 0.00000 -0.00120 -0.00120 2.06377 A49 2.05874 0.00005 0.00000 -0.00054 -0.00055 2.05819 A50 1.96490 -0.00005 0.00000 -0.00149 -0.00149 1.96341 D1 0.39063 0.00002 0.00000 0.00295 0.00295 0.39357 D2 2.85663 0.00000 0.00000 -0.00289 -0.00289 2.85373 D3 -1.56908 0.00001 0.00000 0.00050 0.00050 -1.56858 D4 -1.59257 0.00001 0.00000 -0.00025 -0.00025 -1.59282 D5 -1.13733 0.00004 0.00000 0.00149 0.00149 -1.13583 D6 3.10106 -0.00002 0.00000 -0.00133 -0.00133 3.09973 D7 -0.71613 -0.00004 0.00000 -0.00717 -0.00717 -0.72330 D8 1.14135 -0.00003 0.00000 -0.00378 -0.00377 1.13757 D9 1.11786 -0.00003 0.00000 -0.00452 -0.00452 1.11334 D10 1.57310 0.00000 0.00000 -0.00278 -0.00278 1.57032 D11 -0.39164 -0.00002 0.00000 -0.00264 -0.00264 -0.39427 D12 -2.85670 0.00002 0.00000 0.00283 0.00283 -2.85387 D13 1.56882 -0.00001 0.00000 -0.00046 -0.00046 1.56836 D14 1.59228 -0.00001 0.00000 0.00023 0.00023 1.59251 D15 1.13693 -0.00004 0.00000 -0.00141 -0.00141 1.13551 D16 -3.10206 0.00001 0.00000 0.00163 0.00163 -3.10043 D17 0.71606 0.00006 0.00000 0.00709 0.00709 0.72315 D18 -1.14160 0.00002 0.00000 0.00380 0.00380 -1.13780 D19 -1.11814 0.00002 0.00000 0.00449 0.00449 -1.11365 D20 -1.57350 0.00000 0.00000 0.00285 0.00285 -1.57065 D21 -0.94384 -0.00002 0.00000 0.00109 0.00109 -0.94275 D22 0.94399 0.00001 0.00000 -0.00107 -0.00108 0.94291 D23 -1.56909 0.00001 0.00000 0.00051 0.00051 -1.56858 D24 -1.59257 0.00001 0.00000 -0.00024 -0.00024 -1.59282 D25 -1.13733 0.00004 0.00000 0.00150 0.00150 -1.13583 D26 0.39063 0.00002 0.00000 0.00294 0.00294 0.39357 D27 2.85663 0.00000 0.00000 -0.00289 -0.00289 2.85374 D28 1.14135 -0.00003 0.00000 -0.00377 -0.00377 1.13758 D29 1.11786 -0.00003 0.00000 -0.00452 -0.00452 1.11334 D30 1.57311 0.00000 0.00000 -0.00278 -0.00278 1.57033 D31 3.10107 -0.00002 0.00000 -0.00134 -0.00134 3.09973 D32 -0.71611 -0.00004 0.00000 -0.00717 -0.00717 -0.72328 D33 1.56882 -0.00001 0.00000 -0.00047 -0.00047 1.56835 D34 1.59229 -0.00001 0.00000 0.00022 0.00022 1.59251 D35 1.13693 -0.00004 0.00000 -0.00142 -0.00142 1.13551 D36 -0.39164 -0.00002 0.00000 -0.00264 -0.00264 -0.39429 D37 -2.85670 0.00002 0.00000 0.00282 0.00282 -2.85388 D38 -1.14161 0.00002 0.00000 0.00380 0.00380 -1.13781 D39 -1.11814 0.00002 0.00000 0.00449 0.00449 -1.11365 D40 -1.57350 0.00000 0.00000 0.00285 0.00285 -1.57065 D41 -3.10208 0.00001 0.00000 0.00162 0.00163 -3.10045 D42 0.71605 0.00006 0.00000 0.00709 0.00709 0.72314 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.005263 0.001800 NO RMS Displacement 0.001325 0.001200 NO Predicted change in Energy=-2.760813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429243 0.000877 -0.271643 2 1 0 -1.814387 0.001080 -1.291842 3 6 0 -0.951790 1.219317 0.246616 4 1 0 -1.309294 2.146136 -0.201632 5 1 0 -0.824700 1.299945 1.324727 6 6 0 -0.952866 -1.218169 0.246586 7 1 0 -1.311897 -2.144525 -0.201464 8 1 0 -0.825750 -1.298872 1.324665 9 6 0 1.429253 -0.000865 0.271642 10 1 0 1.814394 -0.001153 1.291841 11 6 0 0.953280 1.218165 -0.246590 12 1 0 1.311903 2.144540 0.201678 13 1 0 0.826284 1.298969 -1.324699 14 6 0 0.951400 -1.219318 -0.246622 15 1 0 1.309315 -2.146122 0.201396 16 1 0 0.824184 -1.299833 -1.324704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090477 0.000000 3 C 1.407534 2.143601 0.000000 4 H 2.149750 2.458646 1.089829 0.000000 5 H 2.145099 3.084309 1.088566 1.811253 0.000000 6 C 1.407682 2.143723 2.437486 3.412694 2.742209 7 H 2.149755 2.458667 3.412608 4.290662 3.798815 8 H 2.145169 3.084378 2.742144 3.798878 2.598818 9 C 2.909667 3.600790 2.675600 3.511871 2.807382 10 H 3.600788 4.454602 3.199034 4.074155 2.942576 11 C 2.675600 3.199036 1.967878 2.445892 2.374223 12 H 3.511867 4.074152 2.445887 2.652043 2.557274 13 H 2.807378 2.942574 2.374220 2.557277 3.121731 14 C 2.675250 3.198661 3.132468 4.054508 3.459820 15 H 3.511847 4.074034 4.054729 5.044107 4.206099 16 H 2.806905 2.942026 3.459660 4.205677 4.061668 6 7 8 9 10 6 C 0.000000 7 H 1.089857 0.000000 8 H 1.088543 1.811226 0.000000 9 C 2.675247 3.511839 2.806905 0.000000 10 H 3.198659 4.074028 2.942025 1.090477 0.000000 11 C 3.132466 4.054720 3.459663 1.407533 2.143601 12 H 4.054505 5.044099 4.205681 2.149751 2.458649 13 H 3.459811 4.206082 4.061665 2.145098 3.084309 14 C 1.967101 2.445519 2.373506 1.407682 2.143724 15 H 2.445528 2.651991 2.556965 2.149755 2.458672 16 H 2.373506 2.556954 3.121127 2.145168 3.084379 11 12 13 14 15 11 C 0.000000 12 H 1.089828 0.000000 13 H 1.088566 1.811255 0.000000 14 C 2.437484 3.412694 2.742202 0.000000 15 H 3.412606 4.290663 3.798807 1.089858 0.000000 16 H 2.742136 3.798871 2.598803 1.088543 1.811225 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 1.431363 -0.000055 0.260272 2 1 0 1.824604 -0.000114 1.277377 3 6 0 0.950593 1.218701 -0.254165 4 1 0 1.312247 2.145282 0.191234 5 1 0 0.814990 1.299425 -1.331231 6 6 0 0.950094 -1.218786 -0.254164 7 1 0 1.312076 -2.145380 0.191011 8 1 0 0.814360 -1.299392 -1.331199 9 6 0 -1.431362 0.000058 -0.260276 10 1 0 -1.824600 0.000032 -1.277381 11 6 0 -0.950497 1.218773 0.254167 12 1 0 -1.312073 2.145386 -0.191229 13 1 0 -0.814884 1.299480 1.331233 14 6 0 -0.950192 -1.218711 0.254164 15 1 0 -1.312256 -2.145277 -0.191003 16 1 0 -0.814463 -1.299323 1.331200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5145370 4.0705055 2.4589716 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6185356083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556982568 A.U. after 8 cycles Convg = 0.3574D-08 -V/T = 2.0102 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 -0.000064743 0.000014458 0.000031503 2 1 0.000057536 -0.000003458 -0.000049424 3 6 -0.000074525 -0.000130359 0.000004927 4 1 0.000004558 0.000020211 -0.000029123 5 1 0.000072734 0.000040922 -0.000000122 6 6 0.000009983 0.000113611 -0.000014789 7 1 0.000022240 -0.000013558 -0.000020056 8 1 0.000031673 -0.000042302 0.000025524 9 6 0.000065035 0.000014040 -0.000032101 10 1 -0.000057398 -0.000003425 0.000049436 11 6 0.000073655 -0.000130046 -0.000004617 12 1 -0.000004206 0.000020287 0.000029030 13 1 -0.000072354 0.000041190 0.000000038 14 6 -0.000009602 0.000114082 0.000014855 15 1 -0.000022996 -0.000013402 0.000020382 16 1 -0.000031591 -0.000042250 -0.000025464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130359 RMS 0.000049870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056953 RMS 0.000019292 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01839 0.00425 0.01325 0.02288 0.02747 Eigenvalues --- 0.03231 0.03724 0.04358 0.05088 0.05110 Eigenvalues --- 0.05375 0.05766 0.06472 0.06598 0.06702 Eigenvalues --- 0.10012 0.10778 0.10819 0.12462 0.13834 Eigenvalues --- 0.13952 0.14211 0.14282 0.14818 0.14893 Eigenvalues --- 0.15108 0.16180 0.18098 0.28323 0.28333 Eigenvalues --- 0.30420 0.30767 0.31534 0.31889 0.32349 Eigenvalues --- 0.33394 0.36499 0.36745 0.41791 0.44772 Eigenvalues --- 0.47448 0.49533 Eigenvectors required to have negative eigenvalues: R6 R13 R7 R9 R14 1 0.36693 -0.36392 0.24366 0.24363 -0.24147 R16 R15 R17 R8 R10 1 -0.24145 -0.17921 -0.17920 0.16748 0.16747 RFO step: Lambda0=7.161237343D-08 Lambda=-3.59372841D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016444 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06070 0.00002 0.00000 0.00006 0.00006 2.06076 R2 2.65985 -0.00006 0.00000 0.00004 0.00004 2.65989 R3 2.66013 -0.00005 0.00000 -0.00023 -0.00023 2.65990 R4 2.05948 0.00001 0.00000 0.00005 0.00005 2.05952 R5 2.05709 0.00002 0.00000 0.00004 0.00004 2.05713 R6 3.71875 0.00002 0.00000 -0.00060 -0.00060 3.71815 R7 4.62206 0.00001 0.00000 -0.00067 -0.00067 4.62139 R8 4.48663 -0.00002 0.00000 -0.00079 -0.00079 4.48583 R9 4.62207 0.00001 0.00000 -0.00067 -0.00067 4.62139 R10 4.48663 -0.00002 0.00000 -0.00080 -0.00080 4.48584 R11 2.05953 0.00001 0.00000 0.00001 0.00001 2.05954 R12 2.05705 0.00003 0.00000 0.00005 0.00005 2.05710 R13 3.71728 -0.00001 0.00000 0.00087 0.00087 3.71815 R14 4.62138 -0.00001 0.00000 0.00018 0.00018 4.62155 R15 4.48528 -0.00001 0.00000 0.00024 0.00024 4.48551 R16 4.62136 -0.00001 0.00000 0.00018 0.00018 4.62154 R17 4.48528 -0.00001 0.00000 0.00024 0.00024 4.48551 R18 2.06070 0.00002 0.00000 0.00006 0.00006 2.06076 R19 2.65985 -0.00006 0.00000 0.00004 0.00004 2.65989 R20 2.66013 -0.00005 0.00000 -0.00023 -0.00023 2.65990 R21 2.05948 0.00001 0.00000 0.00005 0.00005 2.05952 R22 2.05709 0.00002 0.00000 0.00004 0.00004 2.05713 R23 2.05953 0.00001 0.00000 0.00001 0.00001 2.05954 R24 2.05705 0.00003 0.00000 0.00005 0.00005 2.05710 A1 2.05343 0.00001 0.00000 -0.00004 -0.00004 2.05340 A2 2.05342 0.00000 0.00000 -0.00003 -0.00003 2.05339 A3 2.09360 -0.00002 0.00000 -0.00009 -0.00009 2.09351 A4 2.06401 -0.00001 0.00000 -0.00014 -0.00014 2.06387 A5 2.05826 0.00005 0.00000 0.00023 0.00023 2.05849 A6 1.80863 0.00000 0.00000 0.00019 0.00019 1.80882 A7 2.25834 0.00001 0.00000 0.00028 0.00028 2.25862 A8 1.61020 0.00001 0.00000 0.00021 0.00021 1.61041 A9 1.96347 -0.00001 0.00000 -0.00005 -0.00005 1.96342 A10 1.54514 0.00000 0.00000 -0.00007 -0.00007 1.54507 A11 1.51570 -0.00003 0.00000 -0.00027 -0.00027 1.51543 A12 1.45265 -0.00004 0.00000 -0.00032 -0.00032 1.45233 A13 2.17189 -0.00002 0.00000 -0.00009 -0.00009 2.17180 A14 0.76991 0.00000 0.00000 0.00013 0.00013 0.77004 A15 2.06377 -0.00001 0.00000 0.00011 0.00011 2.06388 A16 2.05819 0.00004 0.00000 0.00034 0.00034 2.05853 A17 1.80884 0.00001 0.00000 -0.00006 -0.00006 1.80878 A18 2.25860 0.00001 0.00000 -0.00004 -0.00004 2.25856 A19 1.61026 0.00001 0.00000 0.00002 0.00002 1.61027 A20 1.96342 -0.00002 0.00000 0.00004 0.00004 1.96345 A21 1.54540 -0.00001 0.00000 -0.00033 -0.00033 1.54508 A22 1.51601 -0.00003 0.00000 -0.00044 -0.00044 1.51557 A23 1.45267 -0.00003 0.00000 -0.00041 -0.00041 1.45225 A24 2.17204 -0.00001 0.00000 -0.00036 -0.00036 2.17168 A25 0.77007 0.00001 0.00000 -0.00001 -0.00001 0.77006 A26 2.05344 0.00001 0.00000 -0.00004 -0.00004 2.05340 A27 2.05342 0.00000 0.00000 -0.00003 -0.00003 2.05339 A28 2.09359 -0.00002 0.00000 -0.00009 -0.00009 2.09351 A29 1.80863 0.00000 0.00000 0.00019 0.00019 1.80882 A30 0.76991 0.00000 0.00000 0.00013 0.00013 0.77004 A31 2.25833 0.00001 0.00000 0.00028 0.00028 2.25862 A32 1.54514 0.00000 0.00000 -0.00007 -0.00007 1.54507 A33 1.45264 -0.00004 0.00000 -0.00032 -0.00032 1.45232 A34 1.61020 0.00001 0.00000 0.00021 0.00021 1.61041 A35 1.51569 -0.00003 0.00000 -0.00027 -0.00027 1.51542 A36 2.17189 -0.00002 0.00000 -0.00009 -0.00009 2.17180 A37 2.06401 -0.00001 0.00000 -0.00014 -0.00014 2.06387 A38 2.05826 0.00005 0.00000 0.00023 0.00023 2.05849 A39 1.96347 -0.00001 0.00000 -0.00005 -0.00005 1.96342 A40 1.80884 0.00001 0.00000 -0.00006 -0.00006 1.80878 A41 0.77007 0.00001 0.00000 -0.00002 -0.00002 0.77006 A42 2.25860 0.00001 0.00000 -0.00004 -0.00004 2.25856 A43 1.54541 -0.00001 0.00000 -0.00033 -0.00033 1.54508 A44 1.45267 -0.00003 0.00000 -0.00041 -0.00041 1.45225 A45 1.61026 0.00001 0.00000 0.00002 0.00002 1.61027 A46 1.51602 -0.00003 0.00000 -0.00045 -0.00045 1.51557 A47 2.17204 -0.00001 0.00000 -0.00036 -0.00036 2.17168 A48 2.06377 -0.00001 0.00000 0.00011 0.00011 2.06388 A49 2.05819 0.00004 0.00000 0.00034 0.00034 2.05853 A50 1.96341 -0.00002 0.00000 0.00004 0.00004 1.96345 D1 0.39357 0.00000 0.00000 0.00034 0.00034 0.39392 D2 2.85373 0.00002 0.00000 0.00039 0.00039 2.85412 D3 -1.56858 0.00001 0.00000 0.00040 0.00040 -1.56818 D4 -1.59282 0.00001 0.00000 0.00035 0.00035 -1.59247 D5 -1.13583 0.00002 0.00000 0.00054 0.00054 -1.13529 D6 3.09973 -0.00002 0.00000 -0.00006 -0.00006 3.09966 D7 -0.72330 0.00001 0.00000 -0.00002 -0.00002 -0.72332 D8 1.13757 0.00000 0.00000 -0.00001 -0.00001 1.13756 D9 1.11334 0.00000 0.00000 -0.00006 -0.00006 1.11327 D10 1.57032 0.00001 0.00000 0.00014 0.00014 1.57046 D11 -0.39427 0.00000 0.00000 0.00020 0.00020 -0.39407 D12 -2.85387 -0.00001 0.00000 -0.00055 -0.00055 -2.85442 D13 1.56836 -0.00001 0.00000 -0.00025 -0.00025 1.56811 D14 1.59251 -0.00001 0.00000 -0.00023 -0.00023 1.59228 D15 1.13551 -0.00003 0.00000 -0.00029 -0.00029 1.13522 D16 -3.10043 0.00001 0.00000 0.00061 0.00061 -3.09982 D17 0.72315 0.00001 0.00000 -0.00014 -0.00014 0.72301 D18 -1.13780 0.00000 0.00000 0.00016 0.00016 -1.13764 D19 -1.11365 0.00000 0.00000 0.00018 0.00018 -1.11347 D20 -1.57065 -0.00001 0.00000 0.00012 0.00012 -1.57053 D21 -0.94275 -0.00002 0.00000 -0.00004 -0.00004 -0.94278 D22 0.94291 0.00001 0.00000 0.00004 0.00004 0.94295 D23 -1.56858 0.00001 0.00000 0.00040 0.00040 -1.56818 D24 -1.59282 0.00001 0.00000 0.00035 0.00035 -1.59247 D25 -1.13583 0.00002 0.00000 0.00054 0.00054 -1.13529 D26 0.39357 0.00000 0.00000 0.00034 0.00034 0.39392 D27 2.85374 0.00002 0.00000 0.00038 0.00038 2.85413 D28 1.13758 0.00000 0.00000 -0.00001 -0.00001 1.13757 D29 1.11334 0.00000 0.00000 -0.00006 -0.00006 1.11328 D30 1.57033 0.00001 0.00000 0.00013 0.00013 1.57046 D31 3.09973 -0.00002 0.00000 -0.00007 -0.00007 3.09966 D32 -0.72328 0.00001 0.00000 -0.00003 -0.00003 -0.72331 D33 1.56835 -0.00001 0.00000 -0.00025 -0.00025 1.56811 D34 1.59251 -0.00001 0.00000 -0.00023 -0.00023 1.59228 D35 1.13551 -0.00003 0.00000 -0.00029 -0.00029 1.13522 D36 -0.39429 0.00000 0.00000 0.00020 0.00020 -0.39408 D37 -2.85388 -0.00001 0.00000 -0.00055 -0.00055 -2.85443 D38 -1.13781 0.00000 0.00000 0.00016 0.00016 -1.13764 D39 -1.11365 0.00000 0.00000 0.00018 0.00018 -1.11347 D40 -1.57065 -0.00001 0.00000 0.00012 0.00012 -1.57053 D41 -3.10045 0.00001 0.00000 0.00061 0.00061 -3.09984 D42 0.72314 0.00001 0.00000 -0.00014 -0.00014 0.72301 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000671 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-1.438813D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.4077 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0898 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9679 -DE/DX = 0.0 ! ! R7 R(3,12) 2.4459 -DE/DX = 0.0 ! ! R8 R(3,13) 2.3742 -DE/DX = 0.0 ! ! R9 R(4,11) 2.4459 -DE/DX = 0.0 ! ! R10 R(5,11) 2.3742 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0885 -DE/DX = 0.0 ! ! R13 R(6,14) 1.9671 -DE/DX = 0.0 ! ! R14 R(6,15) 2.4455 -DE/DX = 0.0 ! ! R15 R(6,16) 2.3735 -DE/DX = 0.0 ! ! R16 R(7,14) 2.4455 -DE/DX = 0.0 ! ! R17 R(8,14) 2.3735 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R19 R(9,11) 1.4075 -DE/DX = -0.0001 ! ! R20 R(9,14) 1.4077 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0898 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6531 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6522 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9543 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2591 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9297 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6268 -DE/DX = 0.0 ! ! A7 A(1,3,12) 129.3931 -DE/DX = 0.0 ! ! A8 A(1,3,13) 92.2577 -DE/DX = 0.0 ! ! A9 A(4,3,5) 112.4985 -DE/DX = 0.0 ! ! A10 A(4,3,12) 88.5301 -DE/DX = 0.0 ! ! A11 A(4,3,13) 86.8432 -DE/DX = 0.0 ! ! A12 A(5,3,12) 83.2305 -DE/DX = 0.0 ! ! A13 A(5,3,13) 124.4403 -DE/DX = 0.0 ! ! A14 A(12,3,13) 44.1126 -DE/DX = 0.0 ! ! A15 A(1,6,7) 118.2453 -DE/DX = 0.0 ! ! A16 A(1,6,8) 117.9258 -DE/DX = 0.0 ! ! A17 A(1,6,14) 103.639 -DE/DX = 0.0 ! ! A18 A(1,6,15) 129.408 -DE/DX = 0.0 ! ! A19 A(1,6,16) 92.2609 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4955 -DE/DX = 0.0 ! ! A21 A(7,6,15) 88.5451 -DE/DX = 0.0 ! ! A22 A(7,6,16) 86.8609 -DE/DX = 0.0 ! ! A23 A(8,6,15) 83.2318 -DE/DX = 0.0 ! ! A24 A(8,6,16) 124.4486 -DE/DX = 0.0 ! ! A25 A(15,6,16) 44.1219 -DE/DX = 0.0 ! ! A26 A(10,9,11) 117.6532 -DE/DX = 0.0 ! ! A27 A(10,9,14) 117.6523 -DE/DX = 0.0 ! ! A28 A(11,9,14) 119.9541 -DE/DX = 0.0 ! ! A29 A(3,11,9) 103.6269 -DE/DX = 0.0 ! ! A30 A(4,11,5) 44.1125 -DE/DX = 0.0 ! ! A31 A(4,11,9) 129.3931 -DE/DX = 0.0 ! ! A32 A(4,11,12) 88.5298 -DE/DX = 0.0 ! ! A33 A(4,11,13) 83.2304 -DE/DX = 0.0 ! ! A34 A(5,11,9) 92.2578 -DE/DX = 0.0 ! ! A35 A(5,11,12) 86.8429 -DE/DX = 0.0 ! ! A36 A(5,11,13) 124.44 -DE/DX = 0.0 ! ! A37 A(9,11,12) 118.2593 -DE/DX = 0.0 ! ! A38 A(9,11,13) 117.9297 -DE/DX = 0.0 ! ! A39 A(12,11,13) 112.4987 -DE/DX = 0.0 ! ! A40 A(6,14,9) 103.6389 -DE/DX = 0.0 ! ! A41 A(7,14,8) 44.122 -DE/DX = 0.0 ! ! A42 A(7,14,9) 129.408 -DE/DX = 0.0 ! ! A43 A(7,14,15) 88.5456 -DE/DX = 0.0 ! ! A44 A(7,14,16) 83.2317 -DE/DX = 0.0 ! ! A45 A(8,14,9) 92.2609 -DE/DX = 0.0 ! ! A46 A(8,14,15) 86.8615 -DE/DX = 0.0 ! ! A47 A(8,14,16) 124.4485 -DE/DX = 0.0 ! ! A48 A(9,14,15) 118.2453 -DE/DX = 0.0 ! ! A49 A(9,14,16) 117.9257 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4954 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.5501 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.507 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.8733 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) -91.2618 -DE/DX = 0.0 ! ! D5 D(2,1,3,13) -65.0785 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) 177.6014 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) -41.4418 -DE/DX = 0.0 ! ! D8 D(6,1,3,11) 65.178 -DE/DX = 0.0 ! ! D9 D(6,1,3,12) 63.7895 -DE/DX = 0.0 ! ! D10 D(6,1,3,13) 89.9728 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -22.5902 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -163.5148 -DE/DX = 0.0 ! ! D13 D(2,1,6,14) 89.8602 -DE/DX = 0.0 ! ! D14 D(2,1,6,15) 91.2443 -DE/DX = 0.0 ! ! D15 D(2,1,6,16) 65.06 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) -177.6418 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 41.4337 -DE/DX = 0.0 ! ! D18 D(3,1,6,14) -65.1913 -DE/DX = 0.0 ! ! D19 D(3,1,6,15) -63.8072 -DE/DX = 0.0 ! ! D20 D(3,1,6,16) -89.9916 -DE/DX = 0.0 ! ! D21 D(1,3,11,9) -54.0154 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.025 -DE/DX = 0.0 ! ! D23 D(10,9,11,3) -89.873 -DE/DX = 0.0 ! ! D24 D(10,9,11,4) -91.2616 -DE/DX = 0.0 ! ! D25 D(10,9,11,5) -65.0783 -DE/DX = 0.0 ! ! D26 D(10,9,11,12) 22.55 -DE/DX = 0.0 ! ! D27 D(10,9,11,13) 163.5074 -DE/DX = 0.0 ! ! D28 D(14,9,11,3) 65.1784 -DE/DX = 0.0 ! ! D29 D(14,9,11,4) 63.7899 -DE/DX = 0.0 ! ! D30 D(14,9,11,5) 89.9732 -DE/DX = 0.0 ! ! D31 D(14,9,11,12) 177.6015 -DE/DX = 0.0 ! ! D32 D(14,9,11,13) -41.4411 -DE/DX = 0.0 ! ! D33 D(10,9,14,6) 89.8601 -DE/DX = 0.0 ! ! D34 D(10,9,14,7) 91.2443 -DE/DX = 0.0 ! ! D35 D(10,9,14,8) 65.0598 -DE/DX = 0.0 ! ! D36 D(10,9,14,15) -22.591 -DE/DX = 0.0 ! ! D37 D(10,9,14,16) -163.5152 -DE/DX = 0.0 ! ! D38 D(11,9,14,6) -65.1916 -DE/DX = 0.0 ! ! D39 D(11,9,14,7) -63.8074 -DE/DX = 0.0 ! ! D40 D(11,9,14,8) -89.9919 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.6427 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 41.4331 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429243 0.000877 -0.271643 2 1 0 -1.814387 0.001080 -1.291842 3 6 0 -0.951790 1.219317 0.246616 4 1 0 -1.309294 2.146136 -0.201632 5 1 0 -0.824700 1.299945 1.324727 6 6 0 -0.952866 -1.218169 0.246586 7 1 0 -1.311897 -2.144525 -0.201464 8 1 0 -0.825750 -1.298872 1.324665 9 6 0 1.429253 -0.000865 0.271642 10 1 0 1.814394 -0.001153 1.291841 11 6 0 0.953280 1.218165 -0.246590 12 1 0 1.311903 2.144540 0.201678 13 1 0 0.826284 1.298969 -1.324699 14 6 0 0.951400 -1.219318 -0.246622 15 1 0 1.309315 -2.146122 0.201396 16 1 0 0.824184 -1.299833 -1.324704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090477 0.000000 3 C 1.407534 2.143601 0.000000 4 H 2.149750 2.458646 1.089829 0.000000 5 H 2.145099 3.084309 1.088566 1.811253 0.000000 6 C 1.407682 2.143723 2.437486 3.412694 2.742209 7 H 2.149755 2.458667 3.412608 4.290662 3.798815 8 H 2.145169 3.084378 2.742144 3.798878 2.598818 9 C 2.909667 3.600790 2.675600 3.511871 2.807382 10 H 3.600788 4.454602 3.199034 4.074155 2.942576 11 C 2.675600 3.199036 1.967878 2.445892 2.374223 12 H 3.511867 4.074152 2.445887 2.652043 2.557274 13 H 2.807378 2.942574 2.374220 2.557277 3.121731 14 C 2.675250 3.198661 3.132468 4.054508 3.459820 15 H 3.511847 4.074034 4.054729 5.044107 4.206099 16 H 2.806905 2.942026 3.459660 4.205677 4.061668 6 7 8 9 10 6 C 0.000000 7 H 1.089857 0.000000 8 H 1.088543 1.811226 0.000000 9 C 2.675247 3.511839 2.806905 0.000000 10 H 3.198659 4.074028 2.942025 1.090477 0.000000 11 C 3.132466 4.054720 3.459663 1.407533 2.143601 12 H 4.054505 5.044099 4.205681 2.149751 2.458649 13 H 3.459811 4.206082 4.061665 2.145098 3.084309 14 C 1.967101 2.445519 2.373506 1.407682 2.143724 15 H 2.445528 2.651991 2.556965 2.149755 2.458672 16 H 2.373506 2.556954 3.121127 2.145168 3.084379 11 12 13 14 15 11 C 0.000000 12 H 1.089828 0.000000 13 H 1.088566 1.811255 0.000000 14 C 2.437484 3.412694 2.742202 0.000000 15 H 3.412606 4.290663 3.798807 1.089858 0.000000 16 H 2.742136 3.798871 2.598803 1.088543 1.811225 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 1.431363 -0.000055 0.260272 2 1 0 1.824604 -0.000114 1.277377 3 6 0 0.950593 1.218701 -0.254165 4 1 0 1.312247 2.145282 0.191234 5 1 0 0.814990 1.299425 -1.331231 6 6 0 0.950094 -1.218786 -0.254164 7 1 0 1.312076 -2.145380 0.191011 8 1 0 0.814360 -1.299392 -1.331199 9 6 0 -1.431362 0.000058 -0.260276 10 1 0 -1.824600 0.000032 -1.277381 11 6 0 -0.950497 1.218773 0.254167 12 1 0 -1.312073 2.145386 -0.191229 13 1 0 -0.814884 1.299480 1.331233 14 6 0 -0.950192 -1.218711 0.254164 15 1 0 -1.312256 -2.145277 -0.191003 16 1 0 -0.814463 -1.299323 1.331200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5145370 4.0705055 2.4589716 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18656 -10.18655 -10.18654 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80652 -0.74813 -0.69940 -0.62958 Alpha occ. eigenvalues -- -0.55614 -0.54151 -0.46977 -0.44893 -0.43216 Alpha occ. eigenvalues -- -0.40016 -0.37182 -0.36425 -0.35739 -0.34740 Alpha occ. eigenvalues -- -0.33441 -0.26422 -0.19340 Alpha virt. eigenvalues -- -0.01127 0.06357 0.10950 0.11183 0.13045 Alpha virt. eigenvalues -- 0.14648 0.15207 0.15425 0.18923 0.19154 Alpha virt. eigenvalues -- 0.19792 0.19923 0.22323 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35225 0.35273 0.50251 0.51124 0.51637 Alpha virt. eigenvalues -- 0.52405 0.57510 0.57631 0.60943 0.62542 Alpha virt. eigenvalues -- 0.63438 0.64917 0.66899 0.74324 0.74737 Alpha virt. eigenvalues -- 0.79547 0.80637 0.81038 0.83894 0.85958 Alpha virt. eigenvalues -- 0.86126 0.87837 0.90600 0.93789 0.94178 Alpha virt. eigenvalues -- 0.94254 0.96059 0.97651 1.04803 1.16498 Alpha virt. eigenvalues -- 1.17977 1.22244 1.24492 1.37500 1.39586 Alpha virt. eigenvalues -- 1.40559 1.52941 1.56340 1.58482 1.71483 Alpha virt. eigenvalues -- 1.73393 1.74585 1.80053 1.80966 1.89229 Alpha virt. eigenvalues -- 1.95327 2.01570 2.04034 2.08513 2.08571 Alpha virt. eigenvalues -- 2.09163 2.24240 2.24541 2.26419 2.27438 Alpha virt. eigenvalues -- 2.28720 2.29575 2.30972 2.47273 2.51666 Alpha virt. eigenvalues -- 2.58643 2.59382 2.76183 2.79145 2.81299 Alpha virt. eigenvalues -- 2.84702 4.14460 4.25300 4.26637 4.42190 Alpha virt. eigenvalues -- 4.42276 4.50729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831892 0.377859 0.552955 -0.028095 -0.033117 0.552663 2 H 0.377859 0.616878 -0.053266 -0.007269 0.005622 -0.053268 3 C 0.552955 -0.053266 5.091973 0.359564 0.375418 -0.047566 4 H -0.028095 -0.007269 0.359564 0.577335 -0.041736 0.005476 5 H -0.033117 0.005622 0.375418 -0.041736 0.575627 -0.008064 6 C 0.552663 -0.053268 -0.047566 0.005476 -0.008064 5.092004 7 H -0.028093 -0.007263 0.005474 -0.000204 -0.000122 0.359566 8 H -0.033112 0.005620 -0.008058 -0.000122 0.004817 0.375410 9 C -0.055262 -0.000544 -0.040056 0.002171 -0.007668 -0.040085 10 H -0.000544 0.000026 -0.001116 -0.000048 0.001516 -0.001119 11 C -0.040056 -0.001116 0.148619 -0.009351 -0.023387 -0.021627 12 H 0.002171 -0.000048 -0.009351 -0.000789 -0.002083 0.000564 13 H -0.007668 0.001517 -0.023387 -0.002083 0.002405 -0.000152 14 C -0.040084 -0.001119 -0.021626 0.000564 -0.000152 0.149003 15 H 0.002174 -0.000048 0.000564 -0.000002 -0.000044 -0.009386 16 H -0.007674 0.001520 -0.000151 -0.000044 0.000066 -0.023443 7 8 9 10 11 12 1 C -0.028093 -0.033112 -0.055262 -0.000544 -0.040056 0.002171 2 H -0.007263 0.005620 -0.000544 0.000026 -0.001116 -0.000048 3 C 0.005474 -0.008058 -0.040056 -0.001116 0.148619 -0.009351 4 H -0.000204 -0.000122 0.002171 -0.000048 -0.009351 -0.000789 5 H -0.000122 0.004817 -0.007668 0.001516 -0.023387 -0.002083 6 C 0.359566 0.375410 -0.040085 -0.001119 -0.021627 0.000564 7 H 0.577344 -0.041716 0.002174 -0.000048 0.000564 -0.000002 8 H -0.041716 0.575656 -0.007674 0.001520 -0.000151 -0.000044 9 C 0.002174 -0.007674 4.831892 0.377859 0.552955 -0.028095 10 H -0.000048 0.001520 0.377859 0.616877 -0.053266 -0.007269 11 C 0.000564 -0.000151 0.552955 -0.053266 5.091972 0.359564 12 H -0.000002 -0.000044 -0.028095 -0.007269 0.359564 0.577334 13 H -0.000044 0.000066 -0.033117 0.005622 0.375418 -0.041736 14 C -0.009386 -0.023443 0.552662 -0.053268 -0.047566 0.005476 15 H -0.000788 -0.002086 -0.028093 -0.007263 0.005474 -0.000204 16 H -0.002086 0.002413 -0.033112 0.005620 -0.008058 -0.000122 13 14 15 16 1 C -0.007668 -0.040084 0.002174 -0.007674 2 H 0.001517 -0.001119 -0.000048 0.001520 3 C -0.023387 -0.021626 0.000564 -0.000151 4 H -0.002083 0.000564 -0.000002 -0.000044 5 H 0.002405 -0.000152 -0.000044 0.000066 6 C -0.000152 0.149003 -0.009386 -0.023443 7 H -0.000044 -0.009386 -0.000788 -0.002086 8 H 0.000066 -0.023443 -0.002086 0.002413 9 C -0.033117 0.552662 -0.028093 -0.033112 10 H 0.005622 -0.053268 -0.007263 0.005620 11 C 0.375418 -0.047566 0.005474 -0.008058 12 H -0.041736 0.005476 -0.000204 -0.000122 13 H 0.575627 -0.008064 -0.000122 0.004817 14 C -0.008064 5.092005 0.359566 0.375410 15 H -0.000122 0.359566 0.577343 -0.041716 16 H 0.004817 0.375410 -0.041716 0.575656 Mulliken atomic charges: 1 1 C -0.046007 2 H 0.114900 3 C -0.329989 4 H 0.144634 5 H 0.150902 6 C -0.329976 7 H 0.144630 8 H 0.150906 9 C -0.046006 10 H 0.114900 11 C -0.329989 12 H 0.144635 13 H 0.150902 14 C -0.329976 15 H 0.144630 16 H 0.150906 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068893 3 C -0.034454 6 C -0.034440 9 C 0.068894 11 C -0.034453 14 C -0.034440 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.1145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3847 YY= -35.5151 ZZ= -36.3872 XY= 0.0003 XZ= 1.6697 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2890 YY= 2.5806 ZZ= 1.7085 XY= 0.0003 XZ= 1.6697 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0034 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0021 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0013 YYZ= 0.0000 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0100 YYYY= -319.8338 ZZZZ= -91.2868 XXXY= 0.0020 XXXZ= 10.2251 YYYX= 0.0005 YYYZ= -0.0005 ZZZX= 1.4061 ZZZY= -0.0001 XXYY= -111.3952 XXZZ= -73.1097 YYZZ= -70.6389 XXYZ= -0.0002 YYXZ= 3.3120 ZZXY= 0.0000 N-N= 2.306185356083D+02 E-N=-1.003372361834D+03 KE= 2.321951990766D+02 1|1|UNPC-CHWS-269|FTS|RB3LYP|6-31G(d)|C6H10|LL4010|06-Dec-2012|0||# op t=(ts,modredundant) freq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-1.4292432033,0.0008766,-0.2716433592|H,-1.8143873973, 0.0010804519,-1.2918415554|C,-0.9517901061,1.219317389,0.2466155412|H, -1.3092936814,2.1461355539,-0.2016317079|H,-0.8246998033,1.2999452545, 1.3247265494|C,-0.9528664314,-1.2181688099,0.2465862647|H,-1.311897058 5,-2.1445253887,-0.2014642816|H,-0.8257495512,-1.2988721272,1.32466508 51|C,1.4292528349,-0.0008647928,0.2716421638|H,1.8143942222,-0.0011532 803,1.2918412301|C,0.9532798725,1.2181654069,-0.2465902389|H,1.3119031 445,2.1445403718,0.2016779848|H,0.8262840187,1.2989687906,-1.324698975 9|C,0.9513998709,-1.2193179754,-0.2466222393|H,1.3093153677,-2.1461219 71,0.2013961364|H,0.8241839009,-1.2998334731,-1.3247035972||Version=EM 64W-G09RevC.01|State=1-A|HF=-234.5569826|RMSD=3.574e-009|RMSF=4.987e-0 05|Dipole=0.0000024,0.0000214,-0.0000006|Quadrupole=-3.2082494,1.91860 73,1.2896421,0.0030811,1.2057586,-0.0007155|PG=C01 [X(C6H10)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 5 minutes 26.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 17:22:57 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\CHAIR_6-31G_OPTFREQ.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4292432033,0.0008766,-0.2716433592 H,0,-1.8143873973,0.0010804519,-1.2918415554 C,0,-0.9517901061,1.219317389,0.2466155412 H,0,-1.3092936814,2.1461355539,-0.2016317079 H,0,-0.8246998033,1.2999452545,1.3247265494 C,0,-0.9528664314,-1.2181688099,0.2465862647 H,0,-1.3118970585,-2.1445253887,-0.2014642816 H,0,-0.8257495512,-1.2988721272,1.3246650851 C,0,1.4292528349,-0.0008647928,0.2716421638 H,0,1.8143942222,-0.0011532803,1.2918412301 C,0,0.9532798725,1.2181654069,-0.2465902389 H,0,1.3119031445,2.1445403718,0.2016779848 H,0,0.8262840187,1.2989687906,-1.3246989759 C,0,0.9513998709,-1.2193179754,-0.2466222393 H,0,1.3093153677,-2.146121971,0.2013961364 H,0,0.8241839009,-1.2998334731,-1.3247035972 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4075 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4077 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0898 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.9679 calculate D2E/DX2 analytically ! ! R7 R(3,12) 2.4459 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.3742 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.4459 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.3742 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(6,14) 1.9671 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.4455 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.3735 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.4455 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.3735 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.4075 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.4077 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0898 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6531 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6522 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9543 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2591 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9297 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 103.6268 calculate D2E/DX2 analytically ! ! A7 A(1,3,12) 129.3931 calculate D2E/DX2 analytically ! ! A8 A(1,3,13) 92.2577 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 112.4985 calculate D2E/DX2 analytically ! ! A10 A(4,3,12) 88.5301 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 86.8432 calculate D2E/DX2 analytically ! ! A12 A(5,3,12) 83.2305 calculate D2E/DX2 analytically ! ! A13 A(5,3,13) 124.4403 calculate D2E/DX2 analytically ! ! A14 A(12,3,13) 44.1126 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 118.2453 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 117.9258 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 103.639 calculate D2E/DX2 analytically ! ! A18 A(1,6,15) 129.408 calculate D2E/DX2 analytically ! ! A19 A(1,6,16) 92.2609 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 112.4955 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 88.5451 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 86.8609 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 83.2318 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 124.4486 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 44.1219 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 117.6532 calculate D2E/DX2 analytically ! ! A27 A(10,9,14) 117.6523 calculate D2E/DX2 analytically ! ! A28 A(11,9,14) 119.9541 calculate D2E/DX2 analytically ! ! A29 A(3,11,9) 103.6269 calculate D2E/DX2 analytically ! ! A30 A(4,11,5) 44.1125 calculate D2E/DX2 analytically ! ! A31 A(4,11,9) 129.3931 calculate D2E/DX2 analytically ! ! A32 A(4,11,12) 88.5298 calculate D2E/DX2 analytically ! ! A33 A(4,11,13) 83.2304 calculate D2E/DX2 analytically ! ! A34 A(5,11,9) 92.2578 calculate D2E/DX2 analytically ! ! A35 A(5,11,12) 86.8429 calculate D2E/DX2 analytically ! ! A36 A(5,11,13) 124.44 calculate D2E/DX2 analytically ! ! A37 A(9,11,12) 118.2593 calculate D2E/DX2 analytically ! ! A38 A(9,11,13) 117.9297 calculate D2E/DX2 analytically ! ! A39 A(12,11,13) 112.4987 calculate D2E/DX2 analytically ! ! A40 A(6,14,9) 103.6389 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 44.122 calculate D2E/DX2 analytically ! ! A42 A(7,14,9) 129.408 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 88.5456 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 83.2317 calculate D2E/DX2 analytically ! ! A45 A(8,14,9) 92.2609 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 86.8615 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 124.4485 calculate D2E/DX2 analytically ! ! A48 A(9,14,15) 118.2453 calculate D2E/DX2 analytically ! ! A49 A(9,14,16) 117.9257 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 112.4954 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.5501 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 163.507 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -89.8733 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) -91.2618 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,13) -65.0785 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) 177.6014 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) -41.4418 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,11) 65.178 calculate D2E/DX2 analytically ! ! D9 D(6,1,3,12) 63.7895 calculate D2E/DX2 analytically ! ! D10 D(6,1,3,13) 89.9728 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -22.5902 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -163.5148 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,14) 89.8602 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,15) 91.2443 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,16) 65.06 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) -177.6418 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 41.4337 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,14) -65.1913 calculate D2E/DX2 analytically ! ! D19 D(3,1,6,15) -63.8072 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,16) -89.9916 calculate D2E/DX2 analytically ! ! D21 D(1,3,11,9) -54.0154 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.025 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,3) -89.873 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,4) -91.2616 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,5) -65.0783 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,12) 22.55 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,13) 163.5074 calculate D2E/DX2 analytically ! ! D28 D(14,9,11,3) 65.1784 calculate D2E/DX2 analytically ! ! D29 D(14,9,11,4) 63.7899 calculate D2E/DX2 analytically ! ! D30 D(14,9,11,5) 89.9732 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,12) 177.6015 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,13) -41.4411 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,6) 89.8601 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,7) 91.2443 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,8) 65.0598 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,15) -22.591 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,16) -163.5152 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,6) -65.1916 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,7) -63.8074 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,8) -89.9919 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.6427 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 41.4331 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 -1.429243 0.000877 -0.271643 2 1 0 -1.814387 0.001080 -1.291842 3 6 0 -0.951790 1.219317 0.246616 4 1 0 -1.309294 2.146136 -0.201632 5 1 0 -0.824700 1.299945 1.324727 6 6 0 -0.952866 -1.218169 0.246586 7 1 0 -1.311897 -2.144525 -0.201464 8 1 0 -0.825750 -1.298872 1.324665 9 6 0 1.429253 -0.000865 0.271642 10 1 0 1.814394 -0.001153 1.291841 11 6 0 0.953280 1.218165 -0.246590 12 1 0 1.311903 2.144540 0.201678 13 1 0 0.826284 1.298969 -1.324699 14 6 0 0.951400 -1.219318 -0.246622 15 1 0 1.309315 -2.146122 0.201396 16 1 0 0.824184 -1.299833 -1.324704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090477 0.000000 3 C 1.407534 2.143601 0.000000 4 H 2.149750 2.458646 1.089829 0.000000 5 H 2.145099 3.084309 1.088566 1.811253 0.000000 6 C 1.407682 2.143723 2.437486 3.412694 2.742209 7 H 2.149755 2.458667 3.412608 4.290662 3.798815 8 H 2.145169 3.084378 2.742144 3.798878 2.598818 9 C 2.909667 3.600790 2.675600 3.511871 2.807382 10 H 3.600788 4.454602 3.199034 4.074155 2.942576 11 C 2.675600 3.199036 1.967878 2.445892 2.374223 12 H 3.511867 4.074152 2.445887 2.652043 2.557274 13 H 2.807378 2.942574 2.374220 2.557277 3.121731 14 C 2.675250 3.198661 3.132468 4.054508 3.459820 15 H 3.511847 4.074034 4.054729 5.044107 4.206099 16 H 2.806905 2.942026 3.459660 4.205677 4.061668 6 7 8 9 10 6 C 0.000000 7 H 1.089857 0.000000 8 H 1.088543 1.811226 0.000000 9 C 2.675247 3.511839 2.806905 0.000000 10 H 3.198659 4.074028 2.942025 1.090477 0.000000 11 C 3.132466 4.054720 3.459663 1.407533 2.143601 12 H 4.054505 5.044099 4.205681 2.149751 2.458649 13 H 3.459811 4.206082 4.061665 2.145098 3.084309 14 C 1.967101 2.445519 2.373506 1.407682 2.143724 15 H 2.445528 2.651991 2.556965 2.149755 2.458672 16 H 2.373506 2.556954 3.121127 2.145168 3.084379 11 12 13 14 15 11 C 0.000000 12 H 1.089828 0.000000 13 H 1.088566 1.811255 0.000000 14 C 2.437484 3.412694 2.742202 0.000000 15 H 3.412606 4.290663 3.798807 1.089858 0.000000 16 H 2.742136 3.798871 2.598803 1.088543 1.811225 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 1.431363 -0.000055 0.260272 2 1 0 1.824604 -0.000114 1.277377 3 6 0 0.950593 1.218701 -0.254165 4 1 0 1.312247 2.145282 0.191234 5 1 0 0.814990 1.299425 -1.331231 6 6 0 0.950094 -1.218786 -0.254164 7 1 0 1.312076 -2.145380 0.191011 8 1 0 0.814360 -1.299392 -1.331199 9 6 0 -1.431362 0.000058 -0.260276 10 1 0 -1.824600 0.000032 -1.277381 11 6 0 -0.950497 1.218773 0.254167 12 1 0 -1.312073 2.145386 -0.191229 13 1 0 -0.814884 1.299480 1.331233 14 6 0 -0.950192 -1.218711 0.254164 15 1 0 -1.312256 -2.145277 -0.191003 16 1 0 -0.814463 -1.299323 1.331200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5145370 4.0705055 2.4589716 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6185356083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\CHAIR_6-31G_OPTFREQ.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556982568 A.U. after 1 cycles Convg = 0.4103D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.74D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 7.13D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.01D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-14 1.97D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18656 -10.18655 -10.18654 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80652 -0.74813 -0.69940 -0.62958 Alpha occ. eigenvalues -- -0.55614 -0.54151 -0.46977 -0.44893 -0.43216 Alpha occ. eigenvalues -- -0.40016 -0.37182 -0.36425 -0.35739 -0.34740 Alpha occ. eigenvalues -- -0.33441 -0.26422 -0.19340 Alpha virt. eigenvalues -- -0.01127 0.06357 0.10950 0.11183 0.13045 Alpha virt. eigenvalues -- 0.14648 0.15207 0.15425 0.18923 0.19154 Alpha virt. eigenvalues -- 0.19792 0.19923 0.22323 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35225 0.35273 0.50251 0.51124 0.51637 Alpha virt. eigenvalues -- 0.52405 0.57510 0.57631 0.60943 0.62542 Alpha virt. eigenvalues -- 0.63438 0.64917 0.66899 0.74324 0.74737 Alpha virt. eigenvalues -- 0.79547 0.80637 0.81038 0.83894 0.85958 Alpha virt. eigenvalues -- 0.86126 0.87837 0.90600 0.93789 0.94178 Alpha virt. eigenvalues -- 0.94254 0.96059 0.97651 1.04803 1.16498 Alpha virt. eigenvalues -- 1.17977 1.22244 1.24492 1.37500 1.39586 Alpha virt. eigenvalues -- 1.40559 1.52941 1.56340 1.58482 1.71483 Alpha virt. eigenvalues -- 1.73393 1.74585 1.80053 1.80966 1.89229 Alpha virt. eigenvalues -- 1.95327 2.01570 2.04034 2.08513 2.08571 Alpha virt. eigenvalues -- 2.09163 2.24240 2.24541 2.26419 2.27438 Alpha virt. eigenvalues -- 2.28720 2.29575 2.30972 2.47273 2.51666 Alpha virt. eigenvalues -- 2.58643 2.59382 2.76183 2.79145 2.81299 Alpha virt. eigenvalues -- 2.84702 4.14460 4.25300 4.26637 4.42190 Alpha virt. eigenvalues -- 4.42276 4.50729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831893 0.377859 0.552955 -0.028095 -0.033117 0.552663 2 H 0.377859 0.616877 -0.053266 -0.007269 0.005622 -0.053268 3 C 0.552955 -0.053266 5.091973 0.359564 0.375418 -0.047566 4 H -0.028095 -0.007269 0.359564 0.577335 -0.041736 0.005476 5 H -0.033117 0.005622 0.375418 -0.041736 0.575627 -0.008064 6 C 0.552663 -0.053268 -0.047566 0.005476 -0.008064 5.092004 7 H -0.028093 -0.007263 0.005474 -0.000204 -0.000122 0.359566 8 H -0.033112 0.005620 -0.008058 -0.000122 0.004817 0.375410 9 C -0.055262 -0.000544 -0.040056 0.002171 -0.007668 -0.040085 10 H -0.000544 0.000026 -0.001116 -0.000048 0.001516 -0.001119 11 C -0.040056 -0.001116 0.148619 -0.009351 -0.023387 -0.021627 12 H 0.002171 -0.000048 -0.009351 -0.000789 -0.002083 0.000564 13 H -0.007668 0.001517 -0.023387 -0.002083 0.002405 -0.000152 14 C -0.040084 -0.001119 -0.021626 0.000564 -0.000152 0.149003 15 H 0.002174 -0.000048 0.000564 -0.000002 -0.000044 -0.009386 16 H -0.007674 0.001520 -0.000151 -0.000044 0.000066 -0.023443 7 8 9 10 11 12 1 C -0.028093 -0.033112 -0.055262 -0.000544 -0.040056 0.002171 2 H -0.007263 0.005620 -0.000544 0.000026 -0.001116 -0.000048 3 C 0.005474 -0.008058 -0.040056 -0.001116 0.148619 -0.009351 4 H -0.000204 -0.000122 0.002171 -0.000048 -0.009351 -0.000789 5 H -0.000122 0.004817 -0.007668 0.001516 -0.023387 -0.002083 6 C 0.359566 0.375410 -0.040085 -0.001119 -0.021627 0.000564 7 H 0.577343 -0.041716 0.002174 -0.000048 0.000564 -0.000002 8 H -0.041716 0.575656 -0.007674 0.001520 -0.000151 -0.000044 9 C 0.002174 -0.007674 4.831891 0.377859 0.552955 -0.028095 10 H -0.000048 0.001520 0.377859 0.616877 -0.053266 -0.007269 11 C 0.000564 -0.000151 0.552955 -0.053266 5.091972 0.359564 12 H -0.000002 -0.000044 -0.028095 -0.007269 0.359564 0.577334 13 H -0.000044 0.000066 -0.033117 0.005622 0.375418 -0.041736 14 C -0.009386 -0.023443 0.552662 -0.053268 -0.047566 0.005476 15 H -0.000788 -0.002086 -0.028093 -0.007263 0.005474 -0.000204 16 H -0.002086 0.002413 -0.033112 0.005620 -0.008058 -0.000122 13 14 15 16 1 C -0.007668 -0.040084 0.002174 -0.007674 2 H 0.001517 -0.001119 -0.000048 0.001520 3 C -0.023387 -0.021626 0.000564 -0.000151 4 H -0.002083 0.000564 -0.000002 -0.000044 5 H 0.002405 -0.000152 -0.000044 0.000066 6 C -0.000152 0.149003 -0.009386 -0.023443 7 H -0.000044 -0.009386 -0.000788 -0.002086 8 H 0.000066 -0.023443 -0.002086 0.002413 9 C -0.033117 0.552662 -0.028093 -0.033112 10 H 0.005622 -0.053268 -0.007263 0.005620 11 C 0.375418 -0.047566 0.005474 -0.008058 12 H -0.041736 0.005476 -0.000204 -0.000122 13 H 0.575627 -0.008064 -0.000122 0.004817 14 C -0.008064 5.092005 0.359566 0.375410 15 H -0.000122 0.359566 0.577343 -0.041716 16 H 0.004817 0.375410 -0.041716 0.575656 Mulliken atomic charges: 1 1 C -0.046007 2 H 0.114900 3 C -0.329989 4 H 0.144634 5 H 0.150902 6 C -0.329976 7 H 0.144630 8 H 0.150906 9 C -0.046005 10 H 0.114900 11 C -0.329989 12 H 0.144634 13 H 0.150902 14 C -0.329976 15 H 0.144630 16 H 0.150906 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068892 3 C -0.034453 6 C -0.034440 9 C 0.068894 11 C -0.034453 14 C -0.034440 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.199653 2 H 0.009221 3 C 0.126274 4 H -0.001677 5 H -0.029349 6 C 0.126304 7 H -0.001744 8 H -0.029375 9 C -0.199651 10 H 0.009221 11 C 0.126270 12 H -0.001676 13 H -0.029349 14 C 0.126304 15 H -0.001744 16 H -0.029375 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.190432 2 H 0.000000 3 C 0.095248 4 H 0.000000 5 H 0.000000 6 C 0.095184 7 H 0.000000 8 H 0.000000 9 C -0.190430 10 H 0.000000 11 C 0.095246 12 H 0.000000 13 H 0.000000 14 C 0.095184 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.1145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3847 YY= -35.5151 ZZ= -36.3872 XY= 0.0003 XZ= 1.6697 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2890 YY= 2.5806 ZZ= 1.7084 XY= 0.0003 XZ= 1.6697 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0034 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0021 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0013 YYZ= 0.0000 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0100 YYYY= -319.8338 ZZZZ= -91.2868 XXXY= 0.0020 XXXZ= 10.2251 YYYX= 0.0005 YYYZ= -0.0005 ZZZX= 1.4061 ZZZY= -0.0001 XXYY= -111.3952 XXZZ= -73.1097 YYZZ= -70.6389 XXYZ= -0.0002 YYXZ= 3.3120 ZZXY= 0.0000 N-N= 2.306185356083D+02 E-N=-1.003372361324D+03 KE= 2.321951988107D+02 Exact polarizability: 72.883 0.000 75.896 6.020 0.000 53.220 Approx polarizability: 136.642 -0.001 119.564 14.527 -0.001 78.957 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 --- -565.6932 -0.0005 -0.0005 -0.0002 22.0372 27.1885 Low frequencies --- 40.1986 194.5179 267.7184 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -565.6932 194.5179 267.6844 Red. masses -- 10.4710 2.1443 7.9644 Frc consts -- 1.9742 0.0478 0.3362 IR Inten -- 0.0798 0.8662 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 2 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 3 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 4 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 5 1 -0.11 -0.03 0.01 0.17 0.20 0.14 0.14 -0.04 -0.04 6 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 7 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 8 1 0.11 -0.03 -0.01 -0.17 0.20 -0.14 0.14 0.04 -0.04 9 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 10 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 11 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 12 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 13 1 0.11 -0.03 -0.01 -0.17 0.20 -0.14 -0.14 -0.04 0.04 14 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 15 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 16 1 -0.11 -0.03 0.01 0.17 0.20 0.14 -0.14 0.04 0.04 4 5 6 A A A Frequencies -- 375.4834 387.7221 439.2541 Red. masses -- 1.9537 4.2972 1.7813 Frc consts -- 0.1623 0.3806 0.2025 IR Inten -- 3.2736 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 2 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 3 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 4 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 5 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 6 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 7 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 8 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 9 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 10 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 11 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 12 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 13 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 14 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 15 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 16 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 7 8 9 A A A Frequencies -- 486.9124 518.3424 779.9102 Red. masses -- 1.5347 2.7497 1.3932 Frc consts -- 0.2144 0.4353 0.4993 IR Inten -- 1.2307 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.03 0.24 0.00 0.02 -0.11 0.00 0.05 2 1 0.39 0.00 -0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 3 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 4 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 5 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 6 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 7 1 0.00 -0.03 -0.23 -0.06 -0.01 -0.04 0.27 -0.01 -0.16 8 1 -0.20 0.26 0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 9 6 0.10 0.00 0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 1 0.39 0.00 -0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 11 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 12 1 0.00 -0.03 -0.23 0.05 0.01 0.04 -0.27 0.01 0.16 13 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 14 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 15 1 0.00 0.03 -0.23 0.06 -0.01 0.04 -0.27 -0.01 0.16 16 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 10 11 12 A A A Frequencies -- 791.3204 828.2620 882.5239 Red. masses -- 1.7492 1.1728 1.1206 Frc consts -- 0.6453 0.4740 0.5142 IR Inten -- 168.3119 0.0013 30.3540 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 2 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 3 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 4 1 -0.33 0.03 0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 5 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 6 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 7 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 8 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 9 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 10 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 11 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 12 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 13 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 14 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 15 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 16 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 13 14 15 A A A Frequencies -- 940.3837 988.5029 989.5827 Red. masses -- 1.2571 1.6875 1.1774 Frc consts -- 0.6550 0.9715 0.6793 IR Inten -- 1.1169 0.0000 18.7722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 2 1 0.00 -0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 3 6 0.01 0.00 0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 4 1 -0.20 0.19 -0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 5 1 -0.20 -0.29 0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 6 6 -0.01 0.00 -0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 7 1 0.20 0.19 0.16 0.25 -0.14 -0.27 -0.19 0.07 0.18 8 1 0.20 -0.29 -0.08 0.06 0.10 -0.01 0.24 -0.07 -0.05 9 6 0.00 0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 10 1 0.00 -0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 11 6 -0.01 0.00 -0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 12 1 0.20 0.19 0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 13 1 0.20 -0.29 -0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 14 6 0.01 0.00 0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 15 1 -0.20 0.19 -0.16 -0.25 -0.14 0.27 -0.19 -0.07 0.18 16 1 -0.20 -0.29 0.08 -0.06 0.10 0.01 0.24 0.07 -0.05 16 17 18 A A A Frequencies -- 1001.9715 1036.5083 1053.1706 Red. masses -- 1.0373 1.6548 1.2824 Frc consts -- 0.6136 1.0475 0.8380 IR Inten -- 0.0000 0.2446 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 2 1 0.00 -0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 3 6 0.01 0.01 0.02 -0.03 -0.11 0.01 0.02 0.07 -0.01 4 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 -0.38 0.25 -0.05 5 1 0.24 -0.23 -0.03 0.08 0.04 0.01 -0.18 -0.01 0.02 6 6 -0.01 0.01 -0.02 -0.03 0.11 0.01 0.02 -0.07 -0.01 7 1 0.26 0.16 0.07 0.33 0.30 0.12 -0.37 -0.25 -0.05 8 1 -0.24 -0.23 0.03 0.07 -0.04 0.01 -0.19 0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 10 1 0.00 0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 -0.01 0.02 -0.03 0.11 0.01 -0.02 0.07 0.01 12 1 -0.26 -0.16 -0.07 0.33 0.30 0.12 0.38 0.25 0.05 13 1 0.24 0.23 -0.03 0.08 -0.04 0.01 0.18 -0.01 -0.02 14 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 -0.02 -0.07 0.01 15 1 0.26 -0.16 0.07 0.33 -0.30 0.12 0.37 -0.25 0.05 16 1 -0.24 0.23 0.03 0.07 0.04 0.01 0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 1055.8981 1127.0177 1127.2923 Red. masses -- 1.0492 1.2298 1.2095 Frc consts -- 0.6892 0.9203 0.9056 IR Inten -- 1.4633 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 2 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 0.06 3 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 0.03 -0.03 0.05 4 1 -0.19 0.09 -0.02 -0.34 0.08 0.08 0.07 -0.04 0.01 5 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 6 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 0.03 0.03 0.05 7 1 0.20 0.09 0.02 0.34 0.08 -0.08 0.07 0.04 0.01 8 1 -0.40 -0.12 0.09 0.33 0.06 -0.04 -0.43 0.02 0.12 9 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 10 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 11 6 -0.01 0.01 0.02 0.06 0.02 -0.02 -0.03 -0.03 -0.05 12 1 0.19 0.09 0.02 -0.34 -0.08 0.08 -0.07 -0.04 -0.01 13 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 0.43 -0.02 -0.12 14 6 0.01 0.01 -0.02 -0.06 0.02 0.02 -0.03 0.03 -0.05 15 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 -0.07 0.04 -0.01 16 1 0.40 -0.12 -0.09 0.33 -0.06 -0.04 0.44 0.02 -0.12 22 23 24 A A A Frequencies -- 1160.7182 1259.7362 1271.6787 Red. masses -- 1.3813 1.4100 1.8633 Frc consts -- 1.0965 1.3183 1.7753 IR Inten -- 0.5029 1.4987 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 0.14 2 1 0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 0.16 3 6 -0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 4 1 0.18 0.06 -0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 5 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 -0.20 0.39 -0.03 6 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 7 1 0.18 -0.06 -0.15 -0.09 -0.07 -0.03 0.12 0.08 0.03 8 1 0.41 0.11 -0.06 -0.18 -0.22 -0.02 -0.20 -0.39 -0.02 9 6 0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 10 1 0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 11 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 12 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 13 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 0.20 0.39 0.03 14 6 -0.06 0.06 0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 15 1 0.18 0.06 -0.15 0.09 -0.07 0.03 -0.12 0.08 -0.03 16 1 0.41 -0.11 -0.06 0.18 -0.22 0.02 0.20 -0.39 0.02 25 26 27 A A A Frequencies -- 1296.8895 1301.6457 1439.3270 Red. masses -- 1.2893 2.0181 1.4092 Frc consts -- 1.2776 2.0146 1.7201 IR Inten -- 0.0002 1.7086 0.5851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 0.05 -0.01 0.17 0.00 -0.46 0.00 3 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 4 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 5 1 -0.09 0.20 -0.04 -0.09 0.39 -0.05 -0.03 -0.17 -0.02 6 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 7 1 -0.06 0.01 0.05 0.22 0.07 -0.04 -0.10 -0.20 -0.24 8 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 9 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 0.05 0.01 0.17 0.00 -0.46 0.00 11 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 12 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 13 1 -0.09 -0.20 -0.04 -0.09 -0.39 -0.05 0.03 -0.17 0.02 14 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 15 1 -0.06 -0.01 0.05 0.22 -0.07 -0.04 0.10 -0.20 0.24 16 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 28 29 30 A A A Frequencies -- 1472.4220 1549.3478 1550.3410 Red. masses -- 1.2277 1.2596 1.2367 Frc consts -- 1.5682 1.7815 1.7513 IR Inten -- 0.0000 7.3547 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 2 1 0.00 0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 3 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.03 4 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 5 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 0.09 0.31 0.05 6 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 0.01 0.06 0.04 7 1 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 8 1 -0.10 0.27 -0.01 -0.09 0.32 -0.05 0.09 -0.32 0.05 9 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 10 1 0.00 -0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 11 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.03 12 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 13 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 -0.09 0.31 -0.05 14 6 0.01 0.00 -0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.04 15 1 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 16 1 -0.10 -0.27 -0.01 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 31 32 33 A A A Frequencies -- 1555.8263 1609.1524 3128.1921 Red. masses -- 1.6139 2.9355 1.0583 Frc consts -- 2.3017 4.4784 6.1018 IR Inten -- 0.0024 0.0000 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 -0.01 3 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 4 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.29 -0.15 5 1 0.11 0.34 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.33 6 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 7 1 -0.01 0.07 0.28 -0.03 -0.01 -0.22 0.12 -0.31 0.16 8 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.35 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 -0.01 11 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 12 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.29 -0.15 13 1 -0.11 0.34 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.33 14 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 15 1 0.01 0.07 -0.28 -0.03 0.01 -0.22 0.12 0.31 0.16 16 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.35 34 35 36 A A A Frequencies -- 3129.2614 3132.3816 3132.9827 Red. masses -- 1.0585 1.0573 1.0600 Frc consts -- 6.1068 6.1123 6.1302 IR Inten -- 25.2685 52.5282 0.1813 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 2 1 -0.08 0.00 -0.20 0.01 0.00 0.02 0.11 0.00 0.27 3 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 4 1 0.12 0.32 0.16 0.11 0.27 0.14 -0.12 -0.31 -0.16 5 1 -0.05 0.02 -0.31 -0.05 0.02 -0.34 0.05 -0.02 0.31 6 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 7 1 0.11 -0.30 0.15 -0.12 0.31 -0.16 -0.11 0.28 -0.14 8 1 -0.04 -0.01 -0.28 0.06 0.02 0.37 0.04 0.01 0.26 9 6 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 10 1 -0.08 0.00 -0.20 -0.01 0.00 -0.02 -0.11 0.00 -0.27 11 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 12 1 0.12 -0.32 0.16 -0.11 0.27 -0.14 0.12 -0.31 0.16 13 1 -0.05 -0.02 -0.31 0.05 0.02 0.34 -0.05 -0.02 -0.31 14 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 15 1 0.11 0.30 0.15 0.12 0.31 0.16 0.11 0.28 0.14 16 1 -0.04 0.01 -0.28 -0.06 0.02 -0.37 -0.04 0.01 -0.26 37 38 39 A A A Frequencies -- 3144.2322 3145.4788 3196.7736 Red. masses -- 1.0886 1.0862 1.1149 Frc consts -- 6.3409 6.3321 6.7127 IR Inten -- 21.7815 0.0001 11.2271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 4 1 0.01 0.03 0.02 0.03 0.07 0.04 -0.11 -0.30 -0.14 5 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 -0.05 0.03 -0.34 6 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 0.01 -0.03 0.02 0.03 -0.07 0.04 0.12 -0.31 0.15 8 1 -0.03 -0.01 -0.19 -0.03 -0.01 -0.22 0.05 0.03 0.35 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.24 0.00 0.60 -0.23 0.00 -0.58 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 0.11 -0.30 0.14 13 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 0.05 0.03 0.34 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 -0.12 -0.31 -0.15 16 1 -0.03 0.01 -0.19 0.03 -0.01 0.22 -0.05 0.03 -0.35 40 41 42 A A A Frequencies -- 3200.1035 3200.8886 3203.1231 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7237 6.7244 6.7224 IR Inten -- 0.0020 0.0071 62.0173 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 0.15 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 0.11 0.30 0.14 0.11 0.29 0.14 -0.11 -0.29 -0.14 5 1 0.05 -0.03 0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.11 -0.29 0.14 -0.11 0.30 -0.14 -0.11 0.28 -0.13 8 1 0.05 0.03 0.33 -0.05 -0.03 -0.36 -0.05 -0.03 -0.34 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 -0.15 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 -0.11 0.30 -0.14 0.11 -0.29 0.14 -0.11 0.29 -0.14 13 1 -0.05 -0.03 -0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.11 -0.29 -0.14 -0.11 -0.30 -0.14 -0.11 -0.28 -0.13 16 1 -0.05 0.03 -0.33 -0.05 0.03 -0.36 -0.05 0.03 -0.34 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 399.76220 443.37029 733.94147 X 0.99990 0.00003 0.01407 Y -0.00003 1.00000 0.00000 Z -0.01407 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21666 0.19535 0.11801 Rotational constants (GHZ): 4.51454 4.07051 2.45897 1 imaginary frequencies ignored. Zero-point vibrational energy 372952.3 (Joules/Mol) 89.13775 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.14 540.24 557.84 631.99 (Kelvin) 700.56 745.78 1122.12 1138.53 1191.68 1269.75 1353.00 1422.23 1423.79 1441.61 1491.30 1515.28 1519.20 1621.53 1621.92 1670.01 1812.48 1829.66 1865.93 1872.78 2070.87 2118.48 2229.16 2230.59 2238.48 2315.21 4500.77 4502.30 4506.79 4507.66 4523.84 4525.64 4599.44 4604.23 4605.36 4608.57 Zero-point correction= 0.142050 (Hartree/Particle) Thermal correction to Energy= 0.147972 Thermal correction to Enthalpy= 0.148916 Thermal correction to Gibbs Free Energy= 0.113164 Sum of electronic and zero-point Energies= -234.414933 Sum of electronic and thermal Energies= -234.409011 Sum of electronic and thermal Enthalpies= -234.408066 Sum of electronic and thermal Free Energies= -234.443819 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.854 23.284 75.247 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.076 17.323 9.750 Vibration 1 0.635 1.848 2.184 Vibration 2 0.673 1.732 1.611 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.385 0.829 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.887720D-52 -52.051724 -119.853524 Total V=0 0.193474D+14 13.286623 30.593579 Vib (Bot) 0.235243D-64 -64.628483 -148.812581 Vib (Bot) 1 0.102720D+01 0.011653 0.026833 Vib (Bot) 2 0.722824D+00 -0.140967 -0.324589 Vib (Bot) 3 0.483042D+00 -0.316015 -0.727651 Vib (Bot) 4 0.463794D+00 -0.333675 -0.768314 Vib (Bot) 5 0.393790D+00 -0.404736 -0.931938 Vib (Bot) 6 0.341442D+00 -0.466684 -1.074579 Vib (Bot) 7 0.311877D+00 -0.506017 -1.165147 Vib (V=0) 0.512701D+01 0.709864 1.634522 Vib (V=0) 1 0.164242D+01 0.215485 0.496173 Vib (V=0) 2 0.137891D+01 0.139535 0.321290 Vib (V=0) 3 0.119522D+01 0.077448 0.178330 Vib (V=0) 4 0.118199D+01 0.072612 0.167196 Vib (V=0) 5 0.113645D+01 0.055551 0.127911 Vib (V=0) 6 0.110546D+01 0.043543 0.100262 Vib (V=0) 7 0.108929D+01 0.037145 0.085530 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129110D+06 5.110961 11.768423 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064828 0.000014461 0.000031500 2 1 0.000057525 -0.000003459 -0.000049452 3 6 -0.000074466 -0.000130288 0.000004949 4 1 0.000004554 0.000020209 -0.000029129 5 1 0.000072726 0.000040915 -0.000000121 6 6 0.000010037 0.000113542 -0.000014767 7 1 0.000022235 -0.000013558 -0.000020063 8 1 0.000031667 -0.000042296 0.000025526 9 6 0.000064941 0.000014041 -0.000032105 10 1 -0.000057407 -0.000003425 0.000049407 11 6 0.000073725 -0.000130106 -0.000004583 12 1 -0.000004214 0.000020278 0.000029017 13 1 -0.000072364 0.000041195 0.000000033 14 6 -0.000009525 0.000114143 0.000014889 15 1 -0.000023005 -0.000013395 0.000020370 16 1 -0.000031602 -0.000042255 -0.000025470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130288 RMS 0.000049869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056894 RMS 0.000019293 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01961 0.00413 0.00587 0.00591 0.00641 Eigenvalues --- 0.01442 0.01526 0.01738 0.01809 0.01867 Eigenvalues --- 0.02091 0.02362 0.02420 0.02426 0.02629 Eigenvalues --- 0.04102 0.05827 0.06360 0.07188 0.07507 Eigenvalues --- 0.08593 0.08761 0.09071 0.09328 0.10868 Eigenvalues --- 0.10886 0.11469 0.13842 0.25470 0.25611 Eigenvalues --- 0.27652 0.28559 0.28627 0.29548 0.30265 Eigenvalues --- 0.32774 0.33902 0.34589 0.34993 0.38922 Eigenvalues --- 0.45112 0.47054 Eigenvectors required to have negative eigenvalues: R6 R13 R9 R7 R14 1 0.36278 -0.36275 0.23113 0.23113 -0.23109 R16 R10 R8 R15 R17 1 -0.23109 0.13748 0.13748 -0.13740 -0.13740 Angle between quadratic step and forces= 58.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047164 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06070 0.00002 0.00000 0.00008 0.00008 2.06078 R2 2.65985 -0.00006 0.00000 -0.00003 -0.00003 2.65982 R3 2.66013 -0.00005 0.00000 -0.00031 -0.00031 2.65982 R4 2.05948 0.00001 0.00000 0.00008 0.00008 2.05956 R5 2.05709 0.00002 0.00000 0.00003 0.00003 2.05712 R6 3.71875 0.00002 0.00000 -0.00049 -0.00049 3.71826 R7 4.62206 0.00001 0.00000 -0.00111 -0.00111 4.62095 R8 4.48663 -0.00002 0.00000 -0.00109 -0.00109 4.48554 R9 4.62207 0.00001 0.00000 -0.00112 -0.00112 4.62095 R10 4.48663 -0.00002 0.00000 -0.00109 -0.00109 4.48554 R11 2.05953 0.00001 0.00000 0.00003 0.00003 2.05956 R12 2.05705 0.00003 0.00000 0.00007 0.00007 2.05712 R13 3.71728 -0.00001 0.00000 0.00097 0.00097 3.71826 R14 4.62138 -0.00001 0.00000 -0.00043 -0.00043 4.62095 R15 4.48528 -0.00001 0.00000 0.00026 0.00026 4.48554 R16 4.62136 -0.00001 0.00000 -0.00041 -0.00041 4.62095 R17 4.48528 -0.00001 0.00000 0.00026 0.00026 4.48554 R18 2.06070 0.00002 0.00000 0.00008 0.00008 2.06078 R19 2.65985 -0.00006 0.00000 -0.00003 -0.00003 2.65982 R20 2.66013 -0.00005 0.00000 -0.00031 -0.00031 2.65982 R21 2.05948 0.00001 0.00000 0.00008 0.00008 2.05956 R22 2.05709 0.00002 0.00000 0.00003 0.00003 2.05712 R23 2.05953 0.00001 0.00000 0.00003 0.00003 2.05956 R24 2.05705 0.00003 0.00000 0.00007 0.00007 2.05712 A1 2.05343 0.00001 0.00000 -0.00029 -0.00029 2.05314 A2 2.05342 0.00000 0.00000 -0.00028 -0.00028 2.05314 A3 2.09360 -0.00002 0.00000 -0.00003 -0.00003 2.09356 A4 2.06401 -0.00001 0.00000 -0.00010 -0.00010 2.06391 A5 2.05826 0.00005 0.00000 0.00062 0.00062 2.05888 A6 1.80863 0.00000 0.00000 0.00011 0.00011 1.80874 A7 2.25834 0.00001 0.00000 0.00029 0.00029 2.25862 A8 1.61020 0.00001 0.00000 0.00020 0.00020 1.61040 A9 1.96347 -0.00001 0.00000 -0.00005 -0.00005 1.96342 A10 1.54514 0.00000 0.00000 -0.00036 -0.00036 1.54478 A11 1.51570 -0.00003 0.00000 -0.00076 -0.00076 1.51494 A12 1.45265 -0.00004 0.00000 -0.00072 -0.00072 1.45193 A13 2.17189 -0.00002 0.00000 -0.00032 -0.00032 2.17157 A14 0.76991 0.00000 0.00000 0.00020 0.00020 0.77012 A15 2.06377 -0.00001 0.00000 0.00014 0.00014 2.06391 A16 2.05819 0.00004 0.00000 0.00068 0.00068 2.05888 A17 1.80884 0.00001 0.00000 -0.00011 -0.00011 1.80874 A18 2.25860 0.00001 0.00000 0.00003 0.00003 2.25862 A19 1.61026 0.00001 0.00000 0.00015 0.00015 1.61040 A20 1.96342 -0.00002 0.00000 0.00001 0.00001 1.96342 A21 1.54540 -0.00001 0.00000 -0.00063 -0.00063 1.54478 A22 1.51601 -0.00003 0.00000 -0.00107 -0.00107 1.51494 A23 1.45267 -0.00003 0.00000 -0.00074 -0.00074 1.45192 A24 2.17204 -0.00001 0.00000 -0.00046 -0.00046 2.17157 A25 0.77007 0.00001 0.00000 0.00004 0.00004 0.77012 A26 2.05344 0.00001 0.00000 -0.00030 -0.00030 2.05314 A27 2.05342 0.00000 0.00000 -0.00028 -0.00028 2.05314 A28 2.09359 -0.00002 0.00000 -0.00003 -0.00003 2.09356 A29 1.80863 0.00000 0.00000 0.00011 0.00011 1.80874 A30 0.76991 0.00000 0.00000 0.00021 0.00021 0.77012 A31 2.25833 0.00001 0.00000 0.00029 0.00029 2.25862 A32 1.54514 0.00000 0.00000 -0.00036 -0.00036 1.54478 A33 1.45264 -0.00004 0.00000 -0.00072 -0.00072 1.45192 A34 1.61020 0.00001 0.00000 0.00020 0.00020 1.61040 A35 1.51569 -0.00003 0.00000 -0.00076 -0.00076 1.51494 A36 2.17189 -0.00002 0.00000 -0.00032 -0.00032 2.17157 A37 2.06401 -0.00001 0.00000 -0.00011 -0.00011 2.06391 A38 2.05826 0.00005 0.00000 0.00062 0.00062 2.05888 A39 1.96347 -0.00001 0.00000 -0.00005 -0.00005 1.96342 A40 1.80884 0.00001 0.00000 -0.00010 -0.00010 1.80874 A41 0.77007 0.00001 0.00000 0.00004 0.00004 0.77012 A42 2.25860 0.00001 0.00000 0.00003 0.00003 2.25862 A43 1.54541 -0.00001 0.00000 -0.00063 -0.00063 1.54478 A44 1.45267 -0.00003 0.00000 -0.00074 -0.00074 1.45193 A45 1.61026 0.00001 0.00000 0.00015 0.00015 1.61040 A46 1.51602 -0.00003 0.00000 -0.00108 -0.00108 1.51494 A47 2.17204 -0.00001 0.00000 -0.00046 -0.00046 2.17157 A48 2.06377 -0.00001 0.00000 0.00014 0.00014 2.06391 A49 2.05819 0.00004 0.00000 0.00069 0.00069 2.05888 A50 1.96341 -0.00002 0.00000 0.00001 0.00001 1.96342 D1 0.39357 0.00000 0.00000 0.00118 0.00118 0.39475 D2 2.85373 0.00002 0.00000 0.00186 0.00186 2.85560 D3 -1.56858 0.00001 0.00000 0.00171 0.00171 -1.56688 D4 -1.59282 0.00001 0.00000 0.00161 0.00161 -1.59121 D5 -1.13583 0.00002 0.00000 0.00194 0.00194 -1.13390 D6 3.09973 -0.00002 0.00000 -0.00039 -0.00039 3.09933 D7 -0.72330 0.00001 0.00000 0.00029 0.00029 -0.72301 D8 1.13757 0.00000 0.00000 0.00013 0.00013 1.13771 D9 1.11334 0.00000 0.00000 0.00004 0.00004 1.11337 D10 1.57032 0.00001 0.00000 0.00036 0.00036 1.57069 D11 -0.39427 0.00000 0.00000 -0.00048 -0.00048 -0.39475 D12 -2.85387 -0.00001 0.00000 -0.00173 -0.00173 -2.85560 D13 1.56836 -0.00001 0.00000 -0.00148 -0.00148 1.56688 D14 1.59251 -0.00001 0.00000 -0.00130 -0.00130 1.59121 D15 1.13551 -0.00003 0.00000 -0.00161 -0.00161 1.13390 D16 -3.10043 0.00001 0.00000 0.00110 0.00110 -3.09933 D17 0.72315 0.00001 0.00000 -0.00015 -0.00015 0.72300 D18 -1.13780 0.00000 0.00000 0.00010 0.00010 -1.13770 D19 -1.11365 0.00000 0.00000 0.00027 0.00027 -1.11337 D20 -1.57065 -0.00001 0.00000 -0.00004 -0.00004 -1.57069 D21 -0.94275 -0.00002 0.00000 -0.00012 -0.00012 -0.94287 D22 0.94291 0.00001 0.00000 -0.00005 -0.00005 0.94287 D23 -1.56858 0.00001 0.00000 0.00170 0.00170 -1.56688 D24 -1.59282 0.00001 0.00000 0.00161 0.00161 -1.59121 D25 -1.13583 0.00002 0.00000 0.00193 0.00193 -1.13390 D26 0.39357 0.00000 0.00000 0.00118 0.00118 0.39475 D27 2.85374 0.00002 0.00000 0.00186 0.00186 2.85560 D28 1.13758 0.00000 0.00000 0.00013 0.00013 1.13771 D29 1.11334 0.00000 0.00000 0.00003 0.00003 1.11337 D30 1.57033 0.00001 0.00000 0.00036 0.00036 1.57069 D31 3.09973 -0.00002 0.00000 -0.00040 -0.00040 3.09933 D32 -0.72328 0.00001 0.00000 0.00028 0.00028 -0.72300 D33 1.56835 -0.00001 0.00000 -0.00148 -0.00148 1.56688 D34 1.59251 -0.00001 0.00000 -0.00130 -0.00130 1.59121 D35 1.13551 -0.00003 0.00000 -0.00161 -0.00161 1.13390 D36 -0.39429 0.00000 0.00000 -0.00047 -0.00047 -0.39475 D37 -2.85388 -0.00001 0.00000 -0.00172 -0.00172 -2.85560 D38 -1.13781 0.00000 0.00000 0.00010 0.00010 -1.13771 D39 -1.11365 0.00000 0.00000 0.00027 0.00027 -1.11337 D40 -1.57065 -0.00001 0.00000 -0.00003 -0.00003 -1.57069 D41 -3.10045 0.00001 0.00000 0.00111 0.00111 -3.09934 D42 0.72314 0.00001 0.00000 -0.00014 -0.00014 0.72300 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002208 0.001800 NO RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-4.428587D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-269|Freq|RB3LYP|6-31G(d)|C6H10|LL4010|06-Dec-2012|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||Tit le Card Required||0,1|C,-1.4292432033,0.0008766,-0.2716433592|H,-1.814 3873973,0.0010804519,-1.2918415554|C,-0.9517901061,1.219317389,0.24661 55412|H,-1.3092936814,2.1461355539,-0.2016317079|H,-0.8246998033,1.299 9452545,1.3247265494|C,-0.9528664314,-1.2181688099,0.2465862647|H,-1.3 118970585,-2.1445253887,-0.2014642816|H,-0.8257495512,-1.2988721272,1. 3246650851|C,1.4292528349,-0.0008647928,0.2716421638|H,1.8143942222,-0 .0011532803,1.2918412301|C,0.9532798725,1.2181654069,-0.2465902389|H,1 .3119031445,2.1445403718,0.2016779848|H,0.8262840187,1.2989687906,-1.3 246989759|C,0.9513998709,-1.2193179754,-0.2466222393|H,1.3093153677,-2 .146121971,0.2013961364|H,0.8241839009,-1.2998334731,-1.3247035972||Ve rsion=EM64W-G09RevC.01|State=1-A|HF=-234.5569826|RMSD=4.103e-009|RMSF= 4.987e-005|ZeroPoint=0.14205|Thermal=0.147972|Dipole=0.0000053,0.00002 15,-0.0000001|DipoleDeriv=-0.6955042,0.0001824,0.0215321,0.0002173,0.0 229647,0.0000036,0.2920228,-0.0002145,0.0735808,0.1320908,-0.0000282,- 0.0393835,-0.0000572,0.012496,0.0000125,-0.1359917,0.0000571,-0.116924 5,0.2138971,-0.0462655,0.0462897,-0.136943,0.0523232,-0.0653963,-0.078 7039,0.0781882,0.1126011,0.0583101,0.1227098,-0.0110313,0.0579856,-0.0 82037,0.0348051,-0.018757,0.0307606,0.0186958,0.0096152,0.0102377,-0.0 263378,0.0289135,0.0119524,0.0131597,0.0195176,-0.04246,-0.1096147,0.2 141443,0.0463381,0.0463952,0.1366912,0.0521692,0.0653459,-0.0789556,-0 .0782137,0.1125976,0.057886,-0.1229471,-0.0110696,-0.0581906,-0.081847 1,-0.0347811,-0.0187681,-0.030718,0.0187287,0.0095627,-0.0101738,-0.02 63952,-0.0288848,0.0119775,-0.0131376,0.0196366,0.0424786,-0.1096655,- 0.6955031,0.0006903,0.0215319,0.0006429,0.022967,-0.000031,0.2920221,- 0.0001413,0.0735827,0.1320913,-0.0001157,-0.039383,-0.0000843,0.012496 6,0.0000383,-0.1359907,0.0001111,-0.1169245,0.2141113,0.0460658,0.0463 706,0.1367506,0.0520999,0.0653387,-0.0787958,-0.0780924,0.1125993,0.05 80926,-0.1228779,-0.0110764,-0.0581548,-0.0818158,-0.0347938,-0.018795 9,-0.03074,0.0186948,0.0095686,-0.0102334,-0.0263546,-0.0289108,0.0119 99,-0.0131259,0.0195683,0.0424384,-0.1096131,0.2139241,-0.0465407,0.04 63149,-0.1368848,0.0523912,-0.0654039,-0.078866,0.0783083,0.112597,0.0 581039,0.1227802,-0.0110242,0.058022,-0.0820678,0.034792,-0.0187285,0. 0307365,0.0187313,0.0096094,0.0101781,-0.0263789,0.0288871,0.0119312,0 .0131738,0.0195857,-0.0424987,-0.1096669|Polar=72.7857493,0.0017405,75 .8964729,6.175161,-0.0034344,53.3172012|PG=C01 [X(C6H10)]|NImag=1||0.2 7711851,0.00022321,0.65328512,0.20547759,0.00000324,0.57226095,-0.0680 2717,0.00000328,-0.09106046,0.06583948,0.00000740,-0.05762887,0.000051 10,-0.00000496,0.06015659,-0.10197394,0.00005502,-0.29031083,0.1105958 7,-0.00005584,0.30647909,-0.07310508,-0.01673476,-0.04746423,-0.000716 77,-0.00830068,-0.00333951,0.11678853,-0.07430717,-0.27539518,-0.09289 472,0.00037496,0.00155224,0.00113812,-0.04014258,0.67224605,-0.0526794 9,-0.08540145,-0.14230768,-0.01028807,-0.02911112,-0.00990937,0.138293 50,0.01940179,0.60586097,0.00647456,-0.01677076,0.00655438,-0.00331665 ,0.00061893,0.00189821,-0.06217248,0.08713127,-0.04628283,0.06876092,0 .01263880,-0.01881592,0.01394776,-0.00041079,0.00127318,-0.00005421,0. 07573508,-0.25309475,0.09712933,-0.08305472,0.27026543,0.00605107,-0.0 0877067,0.00633010,0.00183283,0.00028145,0.00048269,-0.04683579,0.0968 7531,-0.10403883,0.04658359,-0.10599129,0.10395739,-0.00390378,-0.0102 3885,-0.01595518,0.00449963,-0.00322247,-0.00308219,-0.02735075,0.0062 0762,-0.03401196,-0.00098849,-0.00154815,-0.01047476,0.04673773,-0.003 66806,0.00172793,-0.02858813,-0.00086625,-0.00422427,-0.00223193,-0.00 211520,-0.05781285,-0.01448833,0.00215583,0.00388072,0.02634302,0.0031 0488,0.05520473,-0.00137122,0.00224067,-0.00905539,-0.00123737,-0.0016 9613,0.00106807,-0.04343299,-0.01807663,-0.32860616,-0.00101236,-0.001 79765,-0.00988294,0.04242895,0.01975118,0.34672835,-0.07303054,0.01648 524,-0.04733494,-0.00071802,0.00830295,-0.00333433,0.05173485,0.020735 02,0.00887660,0.00020718,-0.00342400,-0.00053808,-0.00748319,-0.000731 42,0.00168673,0.11701364,0.07404651,-0.27523902,0.09283728,-0.00036853 ,0.00154435,-0.00113904,-0.02085486,-0.05258014,0.00594082,-0.00090460 ,-0.00383991,-0.00277085,0.00412919,0.00132406,0.00005450,0.04088602,0 .67188146,-0.05255727,0.08535082,-0.14223363,-0.01025631,0.02911879,-0 .00990823,0.00886694,-0.00594995,0.01242919,-0.00337813,-0.00351546,0. 00054867,0.00061651,-0.00061025,0.00080631,0.13829129,-0.01951253,0.60 584982,0.00647989,0.01674874,0.00653936,-0.00330874,-0.00061437,0.0018 9404,0.00020017,0.00090337,-0.00337101,0.00037357,0.00057092,-0.000285 33,-0.00006859,-0.00030601,-0.00056939,-0.06244121,-0.08741968,-0.0464 0972,0.06905268,-0.01267408,-0.01882461,-0.01395070,0.00041758,0.00127 352,0.00005162,0.00341431,-0.00384890,0.00352195,-0.00057069,-0.001320 76,-0.00074167,-0.00002316,0.00018947,-0.00001441,-0.07602657,-0.25283 068,-0.09700042,0.08336164,0.27000344,0.00606374,0.00875574,0.00632242 ,0.00183073,-0.00028355,0.00048304,-0.00053027,0.00277127,0.00054878,- 0.00028523,0.00074114,0.00073603,-0.00007757,0.00058057,0.00045318,-0. 04696834,-0.09674263,-0.10398082,0.04672447,0.10585751,0.10389689,-0.0 0389042,0.01023312,-0.01592647,0.00449494,0.00321371,-0.00307466,-0.00 747558,-0.00411917,0.00061354,-0.00006965,0.00002329,-0.00007725,0.001 44167,-0.00000896,0.00068643,-0.02736234,-0.00623615,-0.03403546,-0.00 099169,0.00155470,-0.01051527,0.04676012,0.00366811,0.00171018,0.02860 753,0.00085583,-0.00422917,0.00223584,0.00074426,0.00132916,0.00060735 ,0.00030645,0.00018901,-0.00058051,0.00000681,-0.00039260,-0.00076476, 0.00207553,-0.05779652,0.01451596,-0.00214441,0.00387906,-0.02633310,- 0.00309258,0.05519975,-0.00137145,-0.00224169,-0.00904973,-0.00123472, 0.00169592,0.00106788,0.00168993,-0.00005403,0.00080598,-0.00057034,0. 00001528,0.00045350,0.00068738,0.00076478,0.00010137,-0.04344578,0.018 11721,-0.32863969,-0.00100702,0.00179648,-0.00987679,0.04241941,-0.019 78663,0.34676499,-0.01450137,-0.00002563,0.00022752,0.00072483,-0.0000 0106,0.00017713,-0.02693964,0.00121666,-0.00387752,-0.00136742,0.00040 374,0.00063779,0.00118946,0.00156751,-0.00077680,-0.02704875,-0.001183 69,-0.00388447,-0.00137018,-0.00040138,0.00063802,0.00119701,-0.001570 04,-0.00078080,0.27711774,-0.00003328,-0.06313024,-0.00000329,-0.00000 245,-0.00048666,0.00000123,0.07803535,0.02602269,0.00155388,-0.0021714 9,-0.00009168,0.00181436,-0.00770356,0.00043028,0.00238896,-0.07797735 ,0.02610803,-0.00154377,0.00217141,-0.00009217,-0.00181692,0.00770018, 0.00042023,-0.00239400,0.00022678,0.65328477,0.00022754,0.00000137,0.0 0576149,-0.00064417,0.00000018,0.00042306,-0.00495786,-0.00671534,0.00 054813,0.00198014,-0.00039330,-0.00067870,0.00276230,-0.00172899,0.001 05970,-0.00494909,0.00673241,0.00055045,0.00198469,0.00039020,-0.00067 988,0.00276634,0.00172744,0.00105962,0.20547730,-0.00025114,0.57226350 ,0.00072483,0.00000105,-0.00064421,-0.00043951,0.00000012,0.00020221,0 .00046040,-0.00002563,-0.00041902,0.00001492,-0.00001700,0.00003013,0. 00000685,-0.00021491,0.00051826,0.00046507,0.00002448,-0.00041939,0.00 001496,0.00001709,0.00003040,0.00000588,0.00021484,0.00051911,-0.06802 676,0.00001182,-0.09106001,0.06583899,-0.00000042,-0.00048666,0.000000 57,0.00000035,-0.00004802,-0.00000013,0.00020847,0.00028741,0.00000483 ,-0.00019695,0.00002882,-0.00007734,0.00022380,0.00009238,-0.00014357, -0.00020885,0.00028773,-0.00000432,0.00019697,0.00002848,0.00007762,-0 .00022402,0.00009229,0.00014320,0.00000774,-0.05762899,0.00006504,-0.0 0000470,0.06015646,0.00017712,-0.00000149,0.00042308,0.00020220,-0.000 00011,-0.00001771,0.00048257,0.00011421,-0.00029921,-0.00005502,-0.000 00535,0.00021753,-0.00040704,0.00017881,0.00015273,0.00047928,-0.00011 393,-0.00029919,-0.00005517,0.00000535,0.00021766,-0.00040745,-0.00017 838,0.00015278,-0.10197351,0.00007433,-0.29031171,0.11059541,-0.000084 35,0.30648004,-0.02703623,-0.07797083,-0.00495140,0.00046018,-0.000208 70,0.00048241,0.09774853,0.04192906,-0.00483259,-0.01118651,-0.0009288 1,0.00571873,-0.01634103,0.00177113,0.00401156,-0.04811543,0.02665132, -0.00422536,0.00197199,0.00041494,-0.00185297,0.00458130,0.00004440,-0 .00159423,-0.07299444,0.01649027,-0.04735143,-0.00070700,0.00830345,-0 .00334063,0.11688510,-0.00115141,0.02611885,0.00672200,0.00002545,0.00 028764,-0.00011477,-0.04210176,-0.04346315,0.00116699,0.01192127,0.000 71848,-0.00517001,0.00596162,-0.00066054,-0.00162631,0.02665376,-0.016 18508,0.00030960,-0.00145697,0.00061034,0.00092860,-0.00311115,0.00019 186,0.00100417,0.07406229,-0.27551019,0.09294977,-0.00037210,0.0015420 5,-0.00113385,0.04081357,0.67215102,-0.00387946,-0.00154868,0.00054823 ,-0.00041903,-0.00000431,-0.00029921,-0.00483492,-0.00116110,-0.033257 85,-0.00476338,0.00025154,0.00161952,0.01732161,-0.00015880,-0.0035470 3,-0.00423058,0.00031014,-0.00017421,-0.00022493,-0.00004904,0.0000550 5,-0.00012275,-0.00003771,0.00027269,-0.05257433,0.08546328,-0.1423043 9,-0.01025273,0.02912389,-0.00990874,0.13827185,-0.01956800,0.60586147 ,-0.00136525,0.00217307,0.00198065,0.00001518,0.00019697,-0.00005501,- 0.01120011,-0.01190685,-0.00476391,0.00059891,0.00023740,-0.00064842,0 .00128009,-0.00039694,0.00002846,0.00197323,-0.00145491,-0.00022390,-0 .00027606,0.00004185,0.00006210,-0.00030792,0.00003414,0.00011314,0.00 647949,0.01674005,0.00653787,-0.00331690,-0.00061340,0.00189822,-0.062 36923,-0.08736109,-0.04640228,0.06896197,-0.00040221,-0.00009379,0.000 39091,0.00001702,0.00002856,0.00000541,0.00094311,0.00073167,-0.000245 81,-0.00023779,0.00025832,0.00003112,-0.00020219,-0.00000606,0.0003736 9,0.00041306,0.00061036,-0.00004895,0.00004191,-0.00000767,0.00000712, -0.00002954,-0.00004571,-0.00003434,-0.01266961,-0.01882068,-0.0139562 7,0.00041630,0.00127343,0.00005193,-0.07596488,-0.25289379,-0.09707686 ,0.08329735,0.27006004,0.00063558,-0.00181513,-0.00067873,0.00003021,0 .00007729,0.00021753,0.00572510,0.00516303,0.00161962,-0.00064847,-0.0 0003033,0.00004251,-0.00045089,0.00030523,0.00030978,-0.00185195,0.000 92671,0.00005476,0.00006215,0.00000718,-0.00004426,0.00024770,0.000006 25,-0.00010772,0.00606146,0.00876274,0.00633003,0.00183250,-0.00028369 ,0.00048269,-0.04695483,-0.09682210,-0.10404336,0.04671362,0.10593883, 0.10396215,0.00119709,0.00770247,0.00276445,0.00000678,-0.00022367,-0. 00040725,-0.01635047,-0.00594288,0.01732182,0.00128080,0.00020065,-0.0 0045127,-0.00271912,-0.00018430,0.00040271,0.00458452,-0.00311432,-0.0 0012361,-0.00030896,-0.00002956,0.00024834,-0.00057977,0.00002285,0.00 011544,-0.00388691,0.01024594,-0.01592021,0.00450459,0.00321194,-0.003 07938,-0.02735577,-0.00624380,-0.03399554,-0.00098927,0.00155430,-0.01 050656,0.04673025,-0.00156836,0.00042285,0.00172553,0.00021501,0.00009 239,-0.00017831,-0.00175227,-0.00065121,0.00013796,0.00039539,-0.00000 678,-0.00030469,0.00018769,0.00008894,0.00021202,0.00004640,0.00019031 ,-0.00003751,0.00003392,-0.00004574,0.00000638,0.00002268,0.00001690,- 0.00006450,0.00367489,0.00171041,0.02860772,0.00085569,-0.00422931,0.0 0223553,0.00207929,-0.05780861,0.01453502,-0.00214991,0.00388200,-0.02 632998,-0.00309548,0.05521319,-0.00077981,-0.00238798,0.00105974,0.000 51843,0.00014294,0.00015272,0.00401355,0.00162148,-0.00354704,0.000028 00,-0.00037372,0.00030977,0.00040247,-0.00021250,0.00029008,-0.0015897 6,0.00100211,0.00027300,0.00011317,-0.00003436,-0.00010771,0.00011473, -0.00006454,-0.00004333,-0.00137383,-0.00223881,-0.00905482,-0.0012353 2,0.00169751,0.00106816,-0.04341195,0.01813488,-0.32860591,-0.00101021 ,0.00179920,-0.00988336,0.04240577,-0.01980875,0.34672781,-0.02695204, 0.07804168,-0.00495540,0.00046520,0.00020862,0.00047947,-0.04817981,-0 .02661477,-0.00423158,0.00197442,-0.00041469,-0.00185307,0.00458831,-0 .00005175,-0.00159100,0.09776746,-0.04210531,-0.00484630,-0.01120938,0 .00094424,0.00573331,-0.01636026,-0.00174904,0.00402762,-0.07314076,-0 .01672838,-0.04744773,-0.00072785,-0.00830009,-0.00333312,0.05173508,- 0.02086123,0.00886886,0.00021236,0.00341911,-0.00053462,-0.00748723,0. 00074204,0.00168670,0.11691723,0.00124889,0.02601184,-0.00672565,-0.00 002469,0.00028749,0.00011340,-0.02661223,-0.01612031,-0.00030536,0.001 45322,0.00060911,-0.00092444,0.00310903,0.00018659,-0.00100019,0.04193 245,-0.04353870,-0.00116388,-0.01192884,0.00073366,0.00517535,-0.00594 269,-0.00064751,0.00162478,-0.07429018,-0.27512366,-0.09278318,0.00037 144,0.00155479,0.00114345,0.02072866,-0.05258040,-0.00595320,0.0008997 3,-0.00384533,0.00277141,-0.00411852,0.00132819,-0.00005657,-0.0402179 8,0.67197800,-0.00388247,0.00154908,0.00055026,-0.00041939,0.00000486, -0.00029919,-0.00422643,-0.00030487,-0.00017424,-0.00022382,0.00004924 ,0.00005474,-0.00012349,0.00003767,0.00027298,-0.00484371,0.00116981,- 0.03333635,-0.00477367,-0.00024496,0.00162241,0.01735834,0.00013798,-0 .00356226,-0.05266263,-0.08529085,-0.14223841,-0.01029154,-0.02910603, -0.00990892,0.00887456,0.00593773,0.01242916,-0.00337383,0.00351944,0. 00054878,0.00061716,0.00060959,0.00080633,0.13831384,0.01934647,0.6058 4890,-0.00137234,-0.00216986,0.00198416,0.00001470,-0.00019694,-0.0000 5519,0.00197323,0.00145528,-0.00022486,-0.00027616,-0.00004158,0.00006 214,-0.00030896,-0.00003360,0.00011321,-0.01119569,0.01194331,-0.00477 304,0.00059999,-0.00023848,-0.00064950,0.00128230,0.00039514,0.0000273 8,0.00647493,-0.01677956,0.00655575,-0.00330847,0.00061990,0.00189397, 0.00019497,-0.00090823,-0.00337526,0.00037356,-0.00057298,-0.00028444, -0.00006819,0.00030632,-0.00056937,-0.06224499,0.08719146,-0.04628982, 0.06885210,0.00040289,-0.00009006,-0.00039255,-0.00001707,0.00002874,- 0.00000528,-0.00041656,0.00060910,0.00004932,-0.00004152,-0.00000757,- 0.00000725,0.00002988,-0.00004574,0.00003423,-0.00093001,0.00072052,0. 00025066,0.00023810,0.00025846,-0.00003064,0.00020088,-0.00000660,-0.0 0037386,0.01264330,-0.01881983,0.01394208,-0.00041214,0.00127328,-0.00 005388,-0.00341915,-0.00384355,-0.00351802,0.00056864,-0.00132076,0.00 074197,0.00002347,0.00018910,0.00001508,0.07579831,-0.25303338,0.09705 086,-0.08312056,0.27021076,0.00064025,0.00181617,-0.00067986,0.0000303 0,-0.00007767,0.00021766,-0.00185412,-0.00092633,0.00005503,0.00006209 ,-0.00000719,-0.00004426,0.00024834,-0.00000668,-0.00010771,0.00572696 ,-0.00518240,0.00162228,-0.00064945,0.00003144,0.00004341,-0.00045236, -0.00030502,0.00031056,0.00605352,-0.00876370,0.00632256,0.00183105,0. 00028137,0.00048303,-0.00053374,-0.00277074,0.00054860,-0.00028612,-0. 00074084,0.00073605,-0.00007827,-0.00058048,0.00045318,-0.04684900,0.0 9679367,-0.10397400,0.04659404,-0.10590789,0.10388951,0.00118934,-0.00 770117,0.00276417,0.00000595,0.00022414,-0.00040725,0.00458499,0.00310 581,-0.00012264,-0.00030792,0.00002986,0.00024769,-0.00057983,-0.00002 195,0.00011481,-0.01635076,0.00596121,0.01735824,0.00128157,-0.0002024 1,-0.00045195,-0.00272561,0.00018771,0.00040493,-0.00390722,-0.0102257 5,-0.01596144,0.00449001,-0.00322419,-0.00307743,-0.00747149,0.0041297 8,0.00061287,-0.00007004,-0.00002298,-0.00007655,0.00144167,0.00000670 ,0.00068743,-0.02735775,0.00620024,-0.03405310,-0.00099095,-0.00154845 ,-0.01048349,0.04676804,0.00156917,0.00042758,-0.00173088,-0.00021474, 0.00009228,0.00017887,-0.00004968,0.00018817,0.00003786,-0.00003383,-0 .00004570,-0.00000655,-0.00002214,0.00001696,0.00006440,0.00176777,-0. 00065676,-0.00015880,-0.00039670,-0.00000589,0.00030555,-0.00018431,0. 00008967,-0.00021277,-0.00366133,0.00172770,-0.02858799,-0.00086635,-0 .00422414,-0.00223226,-0.00073372,0.00132507,-0.00060815,-0.00030610,0 .00018940,0.00058059,-0.00000910,-0.00039262,0.00076403,-0.00211078,-0 .05780039,-0.01446604,0.00215038,0.00387752,0.02634628,0.00310146,0.05 519116,-0.00077779,0.00239498,0.00105958,0.00051894,-0.00014383,0.0001 5279,-0.00159546,-0.00100225,0.00027267,0.00011318,0.00003420,-0.00010 772,0.00011552,0.00006436,-0.00004333,0.00402570,-0.00162961,-0.003562 35,0.00002782,0.00037383,0.00031058,0.00040518,0.00021228,0.00029016,- 0.00136885,0.00224371,-0.00905063,-0.00123684,-0.00169458,0.00106777,0 .00169001,0.00005203,0.00080598,-0.00057037,-0.00001459,0.00045353,0.0 0068641,-0.00076554,0.00010139,-0.04346799,-0.01805605,-0.32864019,-0. 00100916,-0.00179480,-0.00987604,0.04244370,0.01972586,0.34676581||0.0 0006483,-0.00001446,-0.00003150,-0.00005753,0.00000346,0.00004945,0.00 007447,0.00013029,-0.00000495,-0.00000455,-0.00002021,0.00002913,-0.00 007273,-0.00004092,0.00000012,-0.00001004,-0.00011354,0.00001477,-0.00 002224,0.00001356,0.00002006,-0.00003167,0.00004230,-0.00002553,-0.000 06494,-0.00001404,0.00003210,0.00005741,0.00000343,-0.00004941,-0.0000 7373,0.00013011,0.00000458,0.00000421,-0.00002028,-0.00002902,0.000072 36,-0.00004120,-0.00000003,0.00000953,-0.00011414,-0.00001489,0.000023 00,0.00001340,-0.00002037,0.00003160,0.00004226,0.00002547|||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 4 minutes 47.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 17:27:44 2012.