Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/68036/Gau-10661.inp -scrdir=/home/scan-user-1/run/68036/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 10662. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 7-Dec-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3083099.cx1b/rwf ----------------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq b3lyp/6-31g geom=connectivity ----------------------------------------------------------------- 1/5=1,10=4,14=-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=6,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=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; ------------------ chair TS opt 6-31G ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.98058 1.20319 -0.25711 C 1.41264 -0.00434 0.27725 H 1.30873 2.12167 0.1973 H 0.82604 1.27518 -1.31774 C 0.97264 -1.20938 -0.25617 H 1.80461 -0.00513 1.27917 H 1.29442 -2.12956 0.19936 H 0.81798 -1.2814 -1.31675 C -0.98083 -1.20319 0.25627 C -1.41263 0.00467 -0.27747 H -1.3078 -2.12138 -0.19955 H -0.82698 -1.27616 1.3169 C -0.97269 1.20918 0.25729 H -1.80322 0.00634 -1.27994 H -1.29382 2.13009 -0.19712 H -0.81821 1.2796 1.31802 The following ModRedundant input section has been read: B 1 13 D B 5 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0199 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4568 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3922 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(3,13) 2.4579 calculate D2E/DX2 analytically ! ! R10 R(4,13) 2.3918 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(5,9) 2.0196 calculate D2E/DX2 analytically ! ! R14 R(5,11) 2.4567 calculate D2E/DX2 analytically ! ! R15 R(5,12) 2.3912 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.4573 calculate D2E/DX2 analytically ! ! R17 R(8,9) 2.3909 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.3894 calculate D2E/DX2 analytically ! ! R22 R(10,14) 1.0759 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.9881 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8621 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 101.8501 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 127.3307 calculate D2E/DX2 analytically ! ! A5 A(2,1,16) 90.479 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 113.8052 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 87.1323 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 85.6406 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 82.2791 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 122.6698 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 43.5925 calculate D2E/DX2 analytically ! ! A12 A(1,2,5) 120.5099 calculate D2E/DX2 analytically ! ! A13 A(1,2,6) 118.1711 calculate D2E/DX2 analytically ! ! A14 A(5,2,6) 118.1829 calculate D2E/DX2 analytically ! ! A15 A(2,5,7) 118.9796 calculate D2E/DX2 analytically ! ! A16 A(2,5,8) 118.8688 calculate D2E/DX2 analytically ! ! A17 A(2,5,9) 101.9031 calculate D2E/DX2 analytically ! ! A18 A(2,5,11) 127.3813 calculate D2E/DX2 analytically ! ! A19 A(2,5,12) 90.5729 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 113.8096 calculate D2E/DX2 analytically ! ! A21 A(7,5,11) 87.1552 calculate D2E/DX2 analytically ! ! A22 A(7,5,12) 85.5653 calculate D2E/DX2 analytically ! ! A23 A(8,5,11) 82.1964 calculate D2E/DX2 analytically ! ! A24 A(8,5,12) 122.6355 calculate D2E/DX2 analytically ! ! A25 A(11,5,12) 43.6022 calculate D2E/DX2 analytically ! ! A26 A(5,9,10) 101.8772 calculate D2E/DX2 analytically ! ! A27 A(7,9,8) 43.597 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.3462 calculate D2E/DX2 analytically ! ! A29 A(7,9,11) 87.1257 calculate D2E/DX2 analytically ! ! A30 A(7,9,12) 82.2211 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 90.5454 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 85.5261 calculate D2E/DX2 analytically ! ! A33 A(8,9,12) 122.6589 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 118.9917 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 118.8737 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 113.8179 calculate D2E/DX2 analytically ! ! A37 A(9,10,13) 120.492 calculate D2E/DX2 analytically ! ! A38 A(9,10,14) 118.1733 calculate D2E/DX2 analytically ! ! A39 A(13,10,14) 118.1804 calculate D2E/DX2 analytically ! ! A40 A(1,13,10) 101.8659 calculate D2E/DX2 analytically ! ! A41 A(3,13,4) 43.5825 calculate D2E/DX2 analytically ! ! A42 A(3,13,10) 127.3283 calculate D2E/DX2 analytically ! ! A43 A(3,13,15) 87.075 calculate D2E/DX2 analytically ! ! A44 A(3,13,16) 82.3157 calculate D2E/DX2 analytically ! ! A45 A(4,13,10) 90.4928 calculate D2E/DX2 analytically ! ! A46 A(4,13,15) 85.5683 calculate D2E/DX2 analytically ! ! A47 A(4,13,16) 122.7036 calculate D2E/DX2 analytically ! ! A48 A(10,13,15) 119.0094 calculate D2E/DX2 analytically ! ! A49 A(10,13,16) 118.8442 calculate D2E/DX2 analytically ! ! A50 A(15,13,16) 113.8175 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 177.8169 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 18.1912 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -35.8524 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 164.5219 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,5) 68.4167 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,6) -91.209 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,5) 67.2928 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,6) -92.3329 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,5) 92.5359 calculate D2E/DX2 analytically ! ! D10 D(16,1,2,6) -67.0898 calculate D2E/DX2 analytically ! ! D11 D(2,1,13,10) -55.0114 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -177.7863 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) 35.8768 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,9) -68.3813 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,11) -67.1913 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,12) -92.5391 calculate D2E/DX2 analytically ! ! D17 D(6,2,5,7) -18.163 calculate D2E/DX2 analytically ! ! D18 D(6,2,5,8) -164.4999 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,9) 91.2421 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,11) 92.4321 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,12) 67.0843 calculate D2E/DX2 analytically ! ! D22 D(2,5,9,10) 54.9012 calculate D2E/DX2 analytically ! ! D23 D(5,9,10,13) -68.4015 calculate D2E/DX2 analytically ! ! D24 D(5,9,10,14) 91.167 calculate D2E/DX2 analytically ! ! D25 D(7,9,10,13) -67.2179 calculate D2E/DX2 analytically ! ! D26 D(7,9,10,14) 92.3506 calculate D2E/DX2 analytically ! ! D27 D(8,9,10,13) -92.5626 calculate D2E/DX2 analytically ! ! D28 D(8,9,10,14) 67.0059 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) -177.7492 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) -18.1807 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,13) 35.8647 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,14) -164.5668 calculate D2E/DX2 analytically ! ! D33 D(9,10,13,1) 68.4591 calculate D2E/DX2 analytically ! ! D34 D(9,10,13,3) 67.3349 calculate D2E/DX2 analytically ! ! D35 D(9,10,13,4) 92.5858 calculate D2E/DX2 analytically ! ! D36 D(9,10,13,15) 177.7909 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,16) -35.8458 calculate D2E/DX2 analytically ! ! D38 D(14,10,13,1) -91.108 calculate D2E/DX2 analytically ! ! D39 D(14,10,13,3) -92.2322 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,4) -66.9813 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) 18.2238 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) 164.5872 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 0.980575 1.203194 -0.257108 2 6 0 1.412640 -0.004341 0.277245 3 1 0 1.308725 2.121670 0.197297 4 1 0 0.826044 1.275182 -1.317739 5 6 0 0.972637 -1.209384 -0.256166 6 1 0 1.804611 -0.005134 1.279171 7 1 0 1.294415 -2.129562 0.199360 8 1 0 0.817981 -1.281403 -1.316745 9 6 0 -0.980825 -1.203192 0.256272 10 6 0 -1.412633 0.004672 -0.277473 11 1 0 -1.307797 -2.121379 -0.199552 12 1 0 -0.826978 -1.276161 1.316899 13 6 0 -0.972685 1.209177 0.257290 14 1 0 -1.803223 0.006339 -1.279938 15 1 0 -1.293822 2.130095 -0.197119 16 1 0 -0.818211 1.279604 1.318017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389372 0.000000 3 H 1.075995 2.130050 0.000000 4 H 1.074244 2.127263 1.801349 0.000000 5 C 2.412591 1.389337 3.378536 2.705826 0.000000 6 H 2.121142 1.075871 2.437140 3.056263 2.121240 7 H 3.378479 2.129931 4.251257 3.756760 1.075998 8 H 2.706010 2.127278 3.756868 2.556598 1.074213 9 C 3.146640 2.677005 4.037354 3.447408 2.019566 10 C 2.676624 2.879229 3.480356 2.776333 2.676546 11 H 4.036427 3.479937 5.000714 4.164162 2.456689 12 H 3.448470 2.777462 4.166532 4.022829 2.391152 13 C 2.019868 2.676341 2.457860 2.391756 3.146006 14 H 3.198152 3.573053 4.042409 2.919664 3.198670 15 H 2.456751 3.479335 2.632278 2.545682 4.036390 16 H 2.392172 2.776404 2.547341 3.106574 3.446774 6 7 8 9 10 6 H 0.000000 7 H 2.437106 0.000000 8 H 3.056318 1.801371 0.000000 9 C 3.200050 2.457258 2.390858 0.000000 10 C 3.574059 3.480005 2.776637 1.389344 0.000000 11 H 4.043785 2.632623 2.544133 1.075990 2.130060 12 H 2.922703 2.545092 3.105157 1.074208 2.127333 13 C 3.198776 4.036121 3.447762 2.412383 1.389373 14 H 4.423306 4.042989 2.920675 2.121142 1.075871 15 H 4.042143 5.000084 4.165524 3.378510 2.130257 16 H 2.920831 4.163772 4.022170 2.705184 2.127058 11 12 13 14 15 11 H 0.000000 12 H 1.801445 0.000000 13 C 3.378403 2.705717 0.000000 14 H 2.437184 3.056374 2.121246 0.000000 15 H 4.251498 3.756697 1.075968 2.437689 0.000000 16 H 3.756248 2.555780 1.074227 3.056276 1.801438 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 0.980578 -1.203192 0.257108 2 6 0 1.412640 0.004344 -0.277245 3 1 0 1.308730 -2.121667 -0.197297 4 1 0 0.826047 -1.275180 1.317739 5 6 0 0.972634 1.209386 0.256166 6 1 0 1.804611 0.005138 -1.279171 7 1 0 1.294410 2.129565 -0.199360 8 1 0 0.817978 1.281405 1.316745 9 6 0 -0.980828 1.203190 -0.256272 10 6 0 -1.412633 -0.004675 0.277473 11 1 0 -1.307802 2.121376 0.199552 12 1 0 -0.826981 1.276159 -1.316899 13 6 0 -0.972682 -1.209179 -0.257290 14 1 0 -1.803223 -0.006343 1.279938 15 1 0 -1.293817 -2.130098 0.197119 16 1 0 -0.818208 -1.279606 -1.318017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906800 4.0347647 2.4718711 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7686439612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 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) 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=4913656. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.502822018 A.U. after 12 cycles Convg = 0.9012D-08 -V/T = 2.0046 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 1.30D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.20D-02 6.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.10D-04 3.15D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.19D-07 7.11D-05. 8 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.33D-11 1.52D-06. Inverted reduced A of dimension 188 with in-core refinement. 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17718 -10.17717 -10.17715 -10.17713 -10.16165 Alpha occ. eigenvalues -- -10.16164 -0.81454 -0.75883 -0.70223 -0.63729 Alpha occ. eigenvalues -- -0.55893 -0.54809 -0.47808 -0.45754 -0.43876 Alpha occ. eigenvalues -- -0.40976 -0.37581 -0.36449 -0.36002 -0.35377 Alpha occ. eigenvalues -- -0.33855 -0.25266 -0.19971 Alpha virt. eigenvalues -- 0.00378 0.05172 0.11156 0.11429 0.13296 Alpha virt. eigenvalues -- 0.14437 0.15182 0.15882 0.19249 0.19364 Alpha virt. eigenvalues -- 0.20280 0.20484 0.22883 0.31697 0.31988 Alpha virt. eigenvalues -- 0.36319 0.36648 0.52284 0.52920 0.53388 Alpha virt. eigenvalues -- 0.55882 0.58015 0.59212 0.62061 0.66467 Alpha virt. eigenvalues -- 0.67062 0.68069 0.68372 0.76785 0.77417 Alpha virt. eigenvalues -- 0.80861 0.83051 0.84452 0.87016 0.87918 Alpha virt. eigenvalues -- 0.89307 0.92619 0.96318 0.98049 0.99491 Alpha virt. eigenvalues -- 1.00048 1.01050 1.07339 1.15451 1.23608 Alpha virt. eigenvalues -- 1.25175 1.26929 1.30996 1.43078 1.53361 Alpha virt. eigenvalues -- 1.88369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101092 0.533266 0.360831 0.381588 -0.056630 -0.052212 2 C 0.533266 4.872037 -0.029076 -0.038611 0.533303 0.383558 3 H 0.360831 -0.029076 0.593623 -0.042745 0.006028 -0.007523 4 H 0.381588 -0.038611 -0.042745 0.589159 -0.008581 0.005685 5 C -0.056630 0.533303 0.006028 -0.008581 5.101247 -0.052203 6 H -0.052212 0.383558 -0.007523 0.005685 -0.052203 0.618560 7 H 0.006029 -0.029093 -0.000247 -0.000055 0.360848 -0.007525 8 H -0.008579 -0.038588 -0.000055 0.005065 0.381604 0.005683 9 C -0.025217 -0.042251 0.000635 -0.000448 0.137172 -0.001187 10 C -0.042236 -0.058614 0.002190 -0.007830 -0.042306 -0.000476 11 H 0.000635 0.002192 -0.000002 -0.000038 -0.009783 -0.000042 12 H -0.000446 -0.007812 -0.000038 0.000072 -0.021717 0.001606 13 C 0.137146 -0.042252 -0.009724 -0.021722 -0.025249 -0.001201 14 H -0.001203 -0.000477 -0.000042 0.001617 -0.001194 0.000032 15 H -0.009780 0.002188 -0.000668 -0.002210 0.000637 -0.000042 16 H -0.021681 -0.007811 -0.002202 0.002309 -0.000450 0.001613 7 8 9 10 11 12 1 C 0.006029 -0.008579 -0.025217 -0.042236 0.000635 -0.000446 2 C -0.029093 -0.038588 -0.042251 -0.058614 0.002192 -0.007812 3 H -0.000247 -0.000055 0.000635 0.002190 -0.000002 -0.000038 4 H -0.000055 0.005065 -0.000448 -0.007830 -0.000038 0.000072 5 C 0.360848 0.381604 0.137172 -0.042306 -0.009783 -0.021717 6 H -0.007525 0.005683 -0.001187 -0.000476 -0.000042 0.001606 7 H 0.593650 -0.042735 -0.009749 0.002194 -0.000662 -0.002220 8 H -0.042735 0.589123 -0.021751 -0.007833 -0.002224 0.002313 9 C -0.009749 -0.021751 5.101194 0.533262 0.360861 0.381574 10 C 0.002194 -0.007833 0.533262 4.872047 -0.029090 -0.038572 11 H -0.000662 -0.002224 0.360861 -0.029090 0.593606 -0.042717 12 H -0.002220 0.002313 0.381574 -0.038572 -0.042717 0.589052 13 C 0.000636 -0.000449 -0.056634 0.533306 0.006029 -0.008586 14 H -0.000042 0.001614 -0.052219 0.383563 -0.007522 0.005684 15 H -0.000002 -0.000038 0.006028 -0.029069 -0.000247 -0.000055 16 H -0.000038 0.000072 -0.008588 -0.038622 -0.000054 0.005073 13 14 15 16 1 C 0.137146 -0.001203 -0.009780 -0.021681 2 C -0.042252 -0.000477 0.002188 -0.007811 3 H -0.009724 -0.000042 -0.000668 -0.002202 4 H -0.021722 0.001617 -0.002210 0.002309 5 C -0.025249 -0.001194 0.000637 -0.000450 6 H -0.001201 0.000032 -0.000042 0.001613 7 H 0.000636 -0.000042 -0.000002 -0.000038 8 H -0.000449 0.001614 -0.000038 0.000072 9 C -0.056634 -0.052219 0.006028 -0.008588 10 C 0.533306 0.383563 -0.029069 -0.038622 11 H 0.006029 -0.007522 -0.000247 -0.000054 12 H -0.008586 0.005684 -0.000055 0.005073 13 C 5.101109 -0.052215 0.360841 0.381570 14 H -0.052215 0.618605 -0.007513 0.005686 15 H 0.360841 -0.007513 0.593576 -0.042719 16 H 0.381570 0.005686 -0.042719 0.589118 Mulliken atomic charges: 1 1 C -0.302603 2 C -0.031960 3 H 0.129016 4 H 0.136742 5 C -0.302725 6 H 0.105673 7 H 0.129011 8 H 0.136777 9 C -0.302683 10 C -0.031913 11 H 0.129058 12 H 0.136788 13 C -0.302606 14 H 0.105627 15 H 0.129074 16 H 0.136724 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036845 2 C 0.073713 5 C -0.036937 9 C -0.036836 10 C 0.073713 13 C -0.036808 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.854536 2 C -0.358847 3 H 0.479046 4 H 0.351623 5 C -0.854680 6 H 0.406924 7 H 0.478833 8 H 0.351680 9 C -0.854489 10 C -0.358436 11 H 0.478758 12 H 0.351702 13 C -0.854565 14 H 0.406578 15 H 0.478863 16 H 0.351546 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.023867 2 C 0.048077 3 H 0.000000 4 H 0.000000 5 C -0.024167 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.024029 10 C 0.048143 11 H 0.000000 12 H 0.000000 13 C -0.024157 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 568.0018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0012 Y= -0.0004 Z= 0.0000 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5321 YY= -35.5804 ZZ= -36.3162 XY= -0.0240 XZ= -1.6704 YZ= -0.0059 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3892 YY= 2.5625 ZZ= 1.8267 XY= -0.0240 XZ= -1.6704 YZ= -0.0059 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0174 YYY= -0.0050 ZZZ= 0.0004 XYY= 0.0025 XXY= -0.0061 XXZ= -0.0064 XZZ= -0.0025 YZZ= 0.0032 YYZ= 0.0027 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.6599 YYYY= -313.0208 ZZZZ= -91.2091 XXXY= -0.1572 XXXZ= -10.2862 YYYX= -0.0453 YYYZ= -0.0346 ZZZX= -1.6258 ZZZY= -0.0068 XXYY= -111.1808 XXZZ= -73.1749 YYZZ= -69.2587 XXYZ= -0.0105 YYXZ= -3.3203 ZZXY= -0.0055 N-N= 2.317686439612D+02 E-N=-1.006689858423D+03 KE= 2.334406553092D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 118.044 -0.016 118.098 -13.026 -0.045 74.593 Calling FoFJK, ICntrl= 100147 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 -0.003464670 0.006176349 0.002475639 2 6 0.009063120 0.000002061 -0.000500606 3 1 0.003169990 0.007965356 0.002665889 4 1 -0.001150077 0.001292553 -0.009224496 5 6 -0.003490059 -0.006207013 0.002442143 6 1 0.003291105 -0.000017744 0.009325421 7 1 0.003135055 -0.007986488 0.002651458 8 1 -0.001117843 -0.001287803 -0.009248618 9 6 0.003520644 -0.006240659 -0.002470014 10 6 -0.009019540 0.000065865 0.000494320 11 1 -0.003213583 -0.007963513 -0.002640248 12 1 0.001097188 -0.001296722 0.009252833 13 6 0.003497998 0.006182992 -0.002488921 14 1 -0.003310791 0.000021778 -0.009317374 15 1 -0.003174861 0.007986557 -0.002651740 16 1 0.001166325 0.001306431 0.009234315 ------------------------------------------------------------------- Cartesian Forces: Max 0.009325421 RMS 0.005129251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017089293 RMS 0.004045479 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01796 0.00499 0.00634 0.00637 0.00716 Eigenvalues --- 0.01488 0.01509 0.01769 0.01833 0.01966 Eigenvalues --- 0.02105 0.02280 0.02328 0.02378 0.02505 Eigenvalues --- 0.04293 0.05937 0.07062 0.07683 0.08039 Eigenvalues --- 0.09084 0.09095 0.09379 0.09533 0.11881 Eigenvalues --- 0.11942 0.12370 0.14393 0.28206 0.28381 Eigenvalues --- 0.30256 0.31180 0.31562 0.32117 0.32959 Eigenvalues --- 0.35789 0.37873 0.38181 0.39083 0.43019 Eigenvalues --- 0.51126 0.53502 Eigenvectors required to have negative eigenvalues: R4 R13 R9 R16 R14 1 0.35977 -0.35973 0.22868 -0.22864 -0.22834 R5 R6 R10 R15 R17 1 0.22822 0.13960 0.13945 -0.13916 -0.13904 RFO step: Lambda0=3.832181751D-09 Lambda=-4.92394393D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01791724 RMS(Int)= 0.00011023 Iteration 2 RMS(Cart)= 0.00005296 RMS(Int)= 0.00005331 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62553 0.01707 0.00000 0.03149 0.03149 2.65702 R2 2.03334 0.00633 0.00000 0.02236 0.02238 2.05571 R3 2.03003 0.00793 0.00000 0.02410 0.02412 2.05415 R4 3.81700 -0.00116 0.00000 0.01853 0.01848 3.83547 R5 4.64259 0.00291 0.00000 0.05004 0.05007 4.69266 R6 4.52055 0.00120 0.00000 0.02289 0.02286 4.54341 R7 2.62547 0.01708 0.00000 0.03152 0.03152 2.65699 R8 2.03310 0.00989 0.00000 0.02552 0.02552 2.05862 R9 4.64468 0.00288 0.00000 0.04856 0.04859 4.69327 R10 4.51976 0.00120 0.00000 0.02344 0.02341 4.54318 R11 2.03334 0.00632 0.00000 0.02235 0.02237 2.05571 R12 2.02997 0.00793 0.00000 0.02413 0.02416 2.05413 R13 3.81643 -0.00116 0.00000 0.01905 0.01900 3.83543 R14 4.64247 0.00290 0.00000 0.05022 0.05026 4.69273 R15 4.51862 0.00123 0.00000 0.02446 0.02443 4.54305 R16 4.64354 0.00289 0.00000 0.04938 0.04941 4.69296 R17 4.51807 0.00122 0.00000 0.02459 0.02456 4.54263 R18 2.62548 0.01709 0.00000 0.03152 0.03152 2.65700 R19 2.03333 0.00632 0.00000 0.02236 0.02237 2.05569 R20 2.02996 0.00793 0.00000 0.02415 0.02417 2.05413 R21 2.62553 0.01703 0.00000 0.03146 0.03146 2.65699 R22 2.03310 0.00989 0.00000 0.02552 0.02552 2.05862 R23 2.03328 0.00632 0.00000 0.02239 0.02241 2.05569 R24 2.03000 0.00794 0.00000 0.02412 0.02415 2.05414 A1 2.07673 0.00151 0.00000 0.00045 0.00035 2.07709 A2 2.07454 -0.00003 0.00000 -0.00240 -0.00242 2.07211 A3 1.77762 0.00050 0.00000 0.01099 0.01090 1.78852 A4 2.22234 0.00168 0.00000 0.00990 0.00976 2.23210 A5 1.57916 -0.00013 0.00000 0.01406 0.01402 1.59318 A6 1.98628 -0.00123 0.00000 -0.00896 -0.00901 1.97726 A7 1.52075 -0.00154 0.00000 0.01017 0.01010 1.53085 A8 1.49471 -0.00051 0.00000 0.00648 0.00647 1.50118 A9 1.43604 -0.00133 0.00000 -0.00482 -0.00473 1.43131 A10 2.14099 0.00062 0.00000 -0.00100 -0.00103 2.13996 A11 0.76083 0.00212 0.00000 0.00023 0.00016 0.76100 A12 2.10329 0.00044 0.00000 0.00498 0.00482 2.10812 A13 2.06247 -0.00025 0.00000 -0.00552 -0.00554 2.05694 A14 2.06268 -0.00027 0.00000 -0.00574 -0.00576 2.05692 A15 2.07659 0.00151 0.00000 0.00057 0.00048 2.07707 A16 2.07465 -0.00003 0.00000 -0.00245 -0.00247 2.07218 A17 1.77854 0.00048 0.00000 0.01034 0.01025 1.78879 A18 2.22322 0.00166 0.00000 0.00924 0.00911 2.23234 A19 1.58079 -0.00016 0.00000 0.01300 0.01297 1.59377 A20 1.98635 -0.00123 0.00000 -0.00899 -0.00905 1.97730 A21 1.52115 -0.00153 0.00000 0.00993 0.00987 1.53101 A22 1.49340 -0.00049 0.00000 0.00730 0.00729 1.50068 A23 1.43460 -0.00131 0.00000 -0.00396 -0.00388 1.43072 A24 2.14039 0.00064 0.00000 -0.00072 -0.00075 2.13965 A25 0.76100 0.00211 0.00000 0.00008 0.00002 0.76102 A26 1.77809 0.00049 0.00000 0.01066 0.01058 1.78867 A27 0.76091 0.00212 0.00000 0.00017 0.00011 0.76102 A28 2.22261 0.00168 0.00000 0.00970 0.00957 2.23218 A29 1.52063 -0.00152 0.00000 0.01034 0.01028 1.53091 A30 1.43503 -0.00131 0.00000 -0.00411 -0.00403 1.43100 A31 1.58031 -0.00015 0.00000 0.01335 0.01331 1.59363 A32 1.49271 -0.00048 0.00000 0.00779 0.00778 1.50049 A33 2.14080 0.00064 0.00000 -0.00083 -0.00085 2.13995 A34 2.07680 0.00150 0.00000 0.00039 0.00029 2.07708 A35 2.07474 -0.00004 0.00000 -0.00258 -0.00260 2.07214 A36 1.98650 -0.00123 0.00000 -0.00909 -0.00915 1.97735 A37 2.10298 0.00047 0.00000 0.00520 0.00505 2.10803 A38 2.06251 -0.00027 0.00000 -0.00559 -0.00560 2.05691 A39 2.06264 -0.00028 0.00000 -0.00573 -0.00574 2.05689 A40 1.77789 0.00048 0.00000 0.01072 0.01063 1.78852 A41 0.76066 0.00212 0.00000 0.00035 0.00029 0.76094 A42 2.22230 0.00168 0.00000 0.00985 0.00971 2.23201 A43 1.51975 -0.00151 0.00000 0.01089 0.01082 1.53056 A44 1.43668 -0.00134 0.00000 -0.00526 -0.00518 1.43150 A45 1.57940 -0.00015 0.00000 0.01378 0.01375 1.59315 A46 1.49345 -0.00048 0.00000 0.00738 0.00737 1.50081 A47 2.14158 0.00062 0.00000 -0.00143 -0.00145 2.14013 A48 2.07711 0.00149 0.00000 0.00015 0.00005 2.07715 A49 2.07422 -0.00001 0.00000 -0.00209 -0.00211 2.07211 A50 1.98649 -0.00123 0.00000 -0.00911 -0.00916 1.97733 D1 3.10349 -0.00005 0.00000 -0.00203 -0.00207 3.10142 D2 0.31750 0.00026 0.00000 0.01888 0.01885 0.33635 D3 -0.62574 0.00000 0.00000 -0.02490 -0.02490 -0.65064 D4 2.87145 0.00031 0.00000 -0.00400 -0.00397 2.86748 D5 1.19410 -0.00116 0.00000 -0.02330 -0.02334 1.17076 D6 -1.59190 -0.00084 0.00000 -0.00240 -0.00242 -1.59431 D7 1.17448 -0.00072 0.00000 -0.02677 -0.02680 1.14768 D8 -1.61151 -0.00041 0.00000 -0.00586 -0.00587 -1.61738 D9 1.61506 0.00066 0.00000 -0.01723 -0.01724 1.59781 D10 -1.17094 0.00097 0.00000 0.00367 0.00368 -1.16725 D11 -0.96013 0.00090 0.00000 0.01475 0.01484 -0.94529 D12 -3.10296 0.00006 0.00000 0.00188 0.00192 -3.10103 D13 0.62617 0.00001 0.00000 0.02469 0.02468 0.65085 D14 -1.19348 0.00116 0.00000 0.02304 0.02308 -1.17040 D15 -1.17271 0.00072 0.00000 0.02584 0.02586 -1.14685 D16 -1.61511 -0.00065 0.00000 0.01742 0.01744 -1.59768 D17 -0.31700 -0.00025 0.00000 -0.01898 -0.01896 -0.33596 D18 -2.87106 -0.00030 0.00000 0.00383 0.00380 -2.86727 D19 1.59248 0.00085 0.00000 0.00218 0.00220 1.59467 D20 1.61324 0.00041 0.00000 0.00498 0.00498 1.61822 D21 1.17084 -0.00096 0.00000 -0.00344 -0.00345 1.16740 D22 0.95821 -0.00089 0.00000 -0.01371 -0.01380 0.94441 D23 -1.19383 0.00116 0.00000 0.02318 0.02322 -1.17062 D24 1.59116 0.00085 0.00000 0.00284 0.00285 1.59402 D25 -1.17317 0.00071 0.00000 0.02603 0.02606 -1.14711 D26 1.61182 0.00040 0.00000 0.00569 0.00570 1.61752 D27 -1.61552 -0.00065 0.00000 0.01756 0.01758 -1.59795 D28 1.16947 -0.00096 0.00000 -0.00277 -0.00279 1.16669 D29 -3.10231 0.00004 0.00000 0.00125 0.00130 -3.10101 D30 -0.31731 -0.00027 0.00000 -0.01908 -0.01906 -0.33637 D31 0.62596 0.00001 0.00000 0.02488 0.02487 0.65083 D32 -2.87223 -0.00030 0.00000 0.00454 0.00451 -2.86772 D33 1.19484 -0.00117 0.00000 -0.02376 -0.02380 1.17104 D34 1.17522 -0.00072 0.00000 -0.02717 -0.02720 1.14801 D35 1.61593 0.00064 0.00000 -0.01779 -0.01781 1.59812 D36 3.10304 -0.00005 0.00000 -0.00170 -0.00175 3.10129 D37 -0.62563 0.00000 0.00000 -0.02489 -0.02489 -0.65052 D38 -1.59013 -0.00087 0.00000 -0.00345 -0.00346 -1.59360 D39 -1.60976 -0.00042 0.00000 -0.00686 -0.00687 -1.61662 D40 -1.16904 0.00095 0.00000 0.00252 0.00253 -1.16651 D41 0.31807 0.00025 0.00000 0.01861 0.01858 0.33665 D42 2.87259 0.00030 0.00000 -0.00458 -0.00456 2.86803 Item Value Threshold Converged? Maximum Force 0.017089 0.000450 NO RMS Force 0.004045 0.000300 NO Maximum Displacement 0.049463 0.001800 NO RMS Displacement 0.017901 0.001200 NO Predicted change in Energy=-2.550646D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986791 1.219247 -0.252877 2 6 0 1.432781 -0.004583 0.276527 3 1 0 1.327157 2.146509 0.202888 4 1 0 0.832663 1.299063 -1.325940 5 6 0 0.978952 -1.225640 -0.252568 6 1 0 1.830207 -0.005740 1.290820 7 1 0 1.313085 -2.154934 0.203666 8 1 0 0.824483 -1.304859 -1.325613 9 6 0 -0.986816 -1.219317 0.252488 10 6 0 -1.432611 0.004690 -0.276638 11 1 0 -1.326806 -2.146404 -0.203892 12 1 0 -0.833123 -1.299555 1.325571 13 6 0 -0.978781 1.225498 0.253038 14 1 0 -1.829397 0.006231 -1.291183 15 1 0 -1.312837 2.155048 -0.202710 16 1 0 -0.824294 1.304123 1.326133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406036 0.000000 3 H 1.087835 2.154943 0.000000 4 H 1.087010 2.151171 1.816592 0.000000 5 C 2.444900 1.406016 3.420537 2.747299 0.000000 6 H 2.143582 1.089375 2.463500 3.089504 2.143557 7 H 3.420526 2.154912 4.301467 3.807965 1.087834 8 H 2.747403 2.151185 3.808010 2.603935 1.086996 9 C 3.177595 2.707509 4.084816 3.484850 2.029622 10 C 2.707253 2.918313 3.526139 2.812100 2.707384 11 H 4.084450 3.526120 5.063407 4.218239 2.483284 12 H 3.485391 2.812787 4.219311 4.069174 2.404081 13 C 2.029645 2.707265 2.483571 2.404145 3.177489 14 H 3.237345 3.619343 4.095958 2.959593 3.237754 15 H 2.483250 3.525918 2.670984 2.568566 4.084585 16 H 2.404268 2.812254 2.569053 3.127143 3.484781 6 7 8 9 10 6 H 0.000000 7 H 2.463403 0.000000 8 H 3.089484 1.816605 0.000000 9 C 3.238289 2.483406 2.403856 0.000000 10 C 3.619809 3.526119 2.812427 1.406024 0.000000 11 H 4.096747 2.671180 2.567976 1.087826 2.154922 12 H 2.961164 2.568376 3.126734 1.086999 2.151166 13 C 3.237800 4.084411 3.485199 2.444829 1.406020 14 H 4.478793 4.096389 2.960275 2.143557 1.089377 15 H 4.096140 5.063255 4.219005 3.420502 2.154959 16 H 2.960298 4.218222 4.069031 2.747158 2.151151 11 12 13 14 15 11 H 0.000000 12 H 1.816627 0.000000 13 C 3.420472 2.747260 0.000000 14 H 2.463460 3.089505 2.143544 0.000000 15 H 4.301474 3.807893 1.087825 2.463538 0.000000 16 H 3.807838 2.603694 1.087005 3.089514 1.816620 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 0.982577 -1.221819 0.256692 2 6 0 1.433774 0.000827 -0.271033 3 1 0 1.322283 -2.149981 -0.197734 4 1 0 0.824124 -1.301191 1.329158 5 6 0 0.981088 1.223080 0.256279 6 1 0 1.835093 0.000911 -1.283792 7 1 0 1.319382 2.151485 -0.198698 8 1 0 0.822706 1.302743 1.328720 9 6 0 -0.982736 1.221840 -0.256323 10 6 0 -1.433736 -0.000984 0.271125 11 1 0 -1.322068 2.149825 0.198720 12 1 0 -0.824716 1.301635 -1.328810 13 6 0 -0.981046 -1.222988 -0.256768 14 1 0 -1.834418 -0.001454 1.284138 15 1 0 -1.319263 -2.151649 0.197723 16 1 0 -0.822644 -1.302058 -1.329259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4837805 3.9580043 2.4135782 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2056102945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4913670. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.505438544 A.U. after 11 cycles Convg = 0.8713D-08 -V/T = 2.0061 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 -0.000288890 0.000363531 0.000459908 2 6 0.001209467 -0.000001055 -0.000643267 3 1 0.000424652 0.000417697 0.000148635 4 1 0.000126070 0.000073652 -0.000497635 5 6 -0.000299922 -0.000375629 0.000447875 6 1 0.000112113 0.000001662 0.000474434 7 1 0.000432109 -0.000421098 0.000140231 8 1 0.000136846 -0.000072635 -0.000507123 9 6 0.000298310 -0.000370146 -0.000454444 10 6 -0.001191077 0.000000049 0.000642621 11 1 -0.000437068 -0.000423148 -0.000139205 12 1 -0.000132861 -0.000074879 0.000505320 13 6 0.000303124 0.000380350 -0.000466320 14 1 -0.000128593 0.000000594 -0.000467656 15 1 -0.000437097 0.000423925 -0.000143414 16 1 -0.000127180 0.000077128 0.000500041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209467 RMS 0.000422510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000939436 RMS 0.000228384 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 --- -0.01796 0.00503 0.00634 0.00637 0.00720 Eigenvalues --- 0.01488 0.01509 0.01769 0.01833 0.02033 Eigenvalues --- 0.02170 0.02280 0.02328 0.02378 0.02525 Eigenvalues --- 0.04293 0.05939 0.07060 0.07682 0.08037 Eigenvalues --- 0.09083 0.09094 0.09380 0.09532 0.11879 Eigenvalues --- 0.11939 0.12367 0.14386 0.28206 0.28380 Eigenvalues --- 0.30255 0.30968 0.31562 0.32116 0.32958 Eigenvalues --- 0.35767 0.37873 0.38092 0.39081 0.43017 Eigenvalues --- 0.51125 0.52762 Eigenvectors required to have negative eigenvalues: R4 R13 R9 R16 R14 1 0.36197 -0.36187 0.22894 -0.22882 -0.22852 R5 R6 R10 R15 R17 1 0.22848 0.13961 0.13948 -0.13914 -0.13903 RFO step: Lambda0=1.749532810D-12 Lambda=-5.23298756D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00339091 RMS(Int)= 0.00000705 Iteration 2 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65702 0.00093 0.00000 0.00196 0.00196 2.65899 R2 2.05571 0.00032 0.00000 0.00154 0.00154 2.05725 R3 2.05415 0.00038 0.00000 0.00144 0.00144 2.05559 R4 3.83547 0.00005 0.00000 0.00624 0.00624 3.84171 R5 4.69266 0.00033 0.00000 0.01268 0.01269 4.70535 R6 4.54341 0.00016 0.00000 0.00579 0.00579 4.54919 R7 2.65699 0.00094 0.00000 0.00199 0.00199 2.65898 R8 2.05862 0.00049 0.00000 0.00158 0.00158 2.06020 R9 4.69327 0.00032 0.00000 0.01214 0.01214 4.70541 R10 4.54318 0.00016 0.00000 0.00598 0.00598 4.54916 R11 2.05571 0.00032 0.00000 0.00154 0.00154 2.05725 R12 2.05413 0.00038 0.00000 0.00146 0.00146 2.05559 R13 3.83543 0.00005 0.00000 0.00630 0.00630 3.84173 R14 4.69273 0.00033 0.00000 0.01264 0.01264 4.70536 R15 4.54305 0.00017 0.00000 0.00609 0.00609 4.54914 R16 4.69296 0.00033 0.00000 0.01244 0.01244 4.70540 R17 4.54263 0.00017 0.00000 0.00646 0.00646 4.54909 R18 2.65700 0.00094 0.00000 0.00198 0.00198 2.65898 R19 2.05569 0.00033 0.00000 0.00155 0.00155 2.05725 R20 2.05413 0.00038 0.00000 0.00146 0.00146 2.05559 R21 2.65699 0.00094 0.00000 0.00199 0.00199 2.65898 R22 2.05862 0.00049 0.00000 0.00157 0.00157 2.06020 R23 2.05569 0.00032 0.00000 0.00156 0.00156 2.05725 R24 2.05414 0.00038 0.00000 0.00145 0.00145 2.05559 A1 2.07709 0.00004 0.00000 -0.00194 -0.00195 2.07514 A2 2.07211 -0.00003 0.00000 -0.00040 -0.00040 2.07171 A3 1.78852 0.00007 0.00000 0.00218 0.00218 1.79070 A4 2.23210 0.00011 0.00000 0.00080 0.00079 2.23289 A5 1.59318 0.00006 0.00000 0.00409 0.00408 1.59726 A6 1.97726 -0.00006 0.00000 -0.00078 -0.00079 1.97647 A7 1.53085 0.00000 0.00000 0.00553 0.00553 1.53638 A8 1.50118 0.00001 0.00000 0.00152 0.00153 1.50271 A9 1.43131 -0.00006 0.00000 -0.00123 -0.00122 1.43009 A10 2.13996 0.00002 0.00000 -0.00087 -0.00087 2.13909 A11 0.76100 0.00008 0.00000 -0.00130 -0.00130 0.75970 A12 2.10812 0.00004 0.00000 0.00237 0.00236 2.11048 A13 2.05694 -0.00004 0.00000 -0.00179 -0.00179 2.05515 A14 2.05692 -0.00004 0.00000 -0.00177 -0.00177 2.05515 A15 2.07707 0.00004 0.00000 -0.00192 -0.00192 2.07514 A16 2.07218 -0.00003 0.00000 -0.00046 -0.00046 2.07172 A17 1.78879 0.00007 0.00000 0.00195 0.00194 1.79074 A18 2.23234 0.00010 0.00000 0.00059 0.00058 2.23292 A19 1.59377 0.00005 0.00000 0.00359 0.00358 1.59735 A20 1.97730 -0.00006 0.00000 -0.00082 -0.00082 1.97648 A21 1.53101 0.00000 0.00000 0.00539 0.00539 1.53641 A22 1.50068 0.00002 0.00000 0.00195 0.00196 1.50264 A23 1.43072 -0.00005 0.00000 -0.00072 -0.00071 1.43000 A24 2.13965 0.00003 0.00000 -0.00061 -0.00061 2.13904 A25 0.76102 0.00008 0.00000 -0.00132 -0.00132 0.75970 A26 1.78867 0.00007 0.00000 0.00206 0.00205 1.79072 A27 0.76102 0.00008 0.00000 -0.00132 -0.00132 0.75970 A28 2.23218 0.00010 0.00000 0.00073 0.00072 2.23290 A29 1.53091 0.00000 0.00000 0.00548 0.00548 1.53639 A30 1.43100 -0.00006 0.00000 -0.00096 -0.00096 1.43004 A31 1.59363 0.00006 0.00000 0.00371 0.00371 1.59733 A32 1.50049 0.00002 0.00000 0.00212 0.00212 1.50261 A33 2.13995 0.00003 0.00000 -0.00087 -0.00087 2.13907 A34 2.07708 0.00004 0.00000 -0.00193 -0.00194 2.07515 A35 2.07214 -0.00003 0.00000 -0.00042 -0.00042 2.07171 A36 1.97735 -0.00006 0.00000 -0.00086 -0.00086 1.97649 A37 2.10803 0.00004 0.00000 0.00244 0.00244 2.11046 A38 2.05691 -0.00004 0.00000 -0.00176 -0.00176 2.05515 A39 2.05689 -0.00004 0.00000 -0.00174 -0.00174 2.05515 A40 1.78852 0.00007 0.00000 0.00218 0.00217 1.79070 A41 0.76094 0.00008 0.00000 -0.00125 -0.00125 0.75969 A42 2.23201 0.00011 0.00000 0.00088 0.00086 2.23287 A43 1.53056 0.00000 0.00000 0.00578 0.00579 1.53635 A44 1.43150 -0.00006 0.00000 -0.00139 -0.00138 1.43012 A45 1.59315 0.00006 0.00000 0.00411 0.00411 1.59725 A46 1.50081 0.00002 0.00000 0.00185 0.00185 1.50267 A47 2.14013 0.00002 0.00000 -0.00101 -0.00102 2.13911 A48 2.07715 0.00004 0.00000 -0.00200 -0.00201 2.07514 A49 2.07211 -0.00003 0.00000 -0.00040 -0.00039 2.07171 A50 1.97733 -0.00006 0.00000 -0.00084 -0.00085 1.97648 D1 3.10142 -0.00003 0.00000 -0.00065 -0.00066 3.10076 D2 0.33635 0.00010 0.00000 0.00328 0.00327 0.33962 D3 -0.65064 -0.00013 0.00000 -0.00637 -0.00637 -0.65701 D4 2.86748 -0.00001 0.00000 -0.00244 -0.00244 2.86504 D5 1.17076 -0.00016 0.00000 -0.00542 -0.00543 1.16533 D6 -1.59431 -0.00003 0.00000 -0.00149 -0.00149 -1.59581 D7 1.14768 -0.00017 0.00000 -0.00795 -0.00795 1.13974 D8 -1.61738 -0.00004 0.00000 -0.00402 -0.00401 -1.62140 D9 1.59781 -0.00007 0.00000 -0.00468 -0.00469 1.59313 D10 -1.16725 0.00005 0.00000 -0.00075 -0.00075 -1.16801 D11 -0.94529 0.00010 0.00000 0.00485 0.00486 -0.94043 D12 -3.10103 0.00002 0.00000 0.00033 0.00034 -3.10069 D13 0.65085 0.00013 0.00000 0.00620 0.00620 0.65705 D14 -1.17040 0.00016 0.00000 0.00513 0.00513 -1.16526 D15 -1.14685 0.00016 0.00000 0.00725 0.00725 -1.13960 D16 -1.59768 0.00007 0.00000 0.00458 0.00458 -1.59310 D17 -0.33596 -0.00010 0.00000 -0.00360 -0.00360 -0.33956 D18 -2.86727 0.00001 0.00000 0.00227 0.00227 -2.86500 D19 1.59467 0.00003 0.00000 0.00120 0.00120 1.59587 D20 1.61822 0.00004 0.00000 0.00332 0.00331 1.62154 D21 1.16740 -0.00005 0.00000 0.00064 0.00064 1.16804 D22 0.94441 -0.00010 0.00000 -0.00412 -0.00412 0.94028 D23 -1.17062 0.00016 0.00000 0.00531 0.00531 -1.16530 D24 1.59402 0.00004 0.00000 0.00178 0.00178 1.59579 D25 -1.14711 0.00016 0.00000 0.00747 0.00747 -1.13965 D26 1.61752 0.00004 0.00000 0.00394 0.00393 1.62145 D27 -1.59795 0.00007 0.00000 0.00480 0.00480 -1.59314 D28 1.16669 -0.00005 0.00000 0.00127 0.00127 1.16796 D29 -3.10101 0.00002 0.00000 0.00029 0.00031 -3.10070 D30 -0.33637 -0.00010 0.00000 -0.00324 -0.00323 -0.33960 D31 0.65083 0.00013 0.00000 0.00620 0.00620 0.65703 D32 -2.86772 0.00001 0.00000 0.00267 0.00267 -2.86506 D33 1.17104 -0.00016 0.00000 -0.00566 -0.00566 1.16538 D34 1.14801 -0.00017 0.00000 -0.00822 -0.00822 1.13979 D35 1.59812 -0.00007 0.00000 -0.00494 -0.00494 1.59318 D36 3.10129 -0.00002 0.00000 -0.00052 -0.00053 3.10075 D37 -0.65052 -0.00013 0.00000 -0.00647 -0.00647 -0.65699 D38 -1.59360 -0.00004 0.00000 -0.00213 -0.00213 -1.59572 D39 -1.61662 -0.00005 0.00000 -0.00469 -0.00468 -1.62131 D40 -1.16651 0.00005 0.00000 -0.00141 -0.00141 -1.16792 D41 0.33665 0.00010 0.00000 0.00301 0.00301 0.33966 D42 2.86803 -0.00001 0.00000 -0.00294 -0.00293 2.86510 Item Value Threshold Converged? Maximum Force 0.000939 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.010927 0.001800 NO RMS Displacement 0.003391 0.001200 NO Predicted change in Energy=-2.621661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988775 1.220952 -0.252009 2 6 0 1.436433 -0.004695 0.274536 3 1 0 1.332774 2.147033 0.205375 4 1 0 0.835797 1.303476 -1.325805 5 6 0 0.980857 -1.227393 -0.252062 6 1 0 1.834802 -0.006007 1.289355 7 1 0 1.318807 -2.155701 0.205313 8 1 0 0.827380 -1.308891 -1.325862 9 6 0 -0.988629 -1.221028 0.251912 10 6 0 -1.436248 0.004647 -0.274588 11 1 0 -1.332574 -2.147083 -0.205559 12 1 0 -0.835715 -1.303613 1.325710 13 6 0 -0.980664 1.227301 0.252107 14 1 0 -1.834542 0.006025 -1.289437 15 1 0 -1.318620 2.155646 -0.205190 16 1 0 -0.827179 1.308708 1.325916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407075 0.000000 3 H 1.088652 2.155334 0.000000 4 H 1.087773 2.152480 1.817440 0.000000 5 C 2.448357 1.407069 3.423426 2.753046 0.000000 6 H 2.144060 1.090210 2.462241 3.090602 2.144055 7 H 3.423427 2.155331 4.302757 3.813597 1.088650 8 H 2.753055 2.152474 3.813597 2.612380 1.087769 9 C 3.182347 2.713099 4.090833 3.491539 2.032955 10 C 2.713050 2.924709 3.533789 2.820319 2.713084 11 H 4.090780 3.533797 5.070738 4.226481 2.489971 12 H 3.491617 2.820427 4.226636 4.076935 2.407303 13 C 2.032945 2.713057 2.489997 2.407310 3.182338 14 H 3.243982 3.625659 4.104908 2.969076 3.244061 15 H 2.489963 3.533770 2.683007 2.573613 4.090812 16 H 2.407330 2.820349 2.573674 3.130039 3.491535 6 7 8 9 10 6 H 0.000000 7 H 2.462231 0.000000 8 H 3.090593 1.817439 0.000000 9 C 3.244123 2.489989 2.407276 0.000000 10 C 3.625714 3.533799 2.820384 1.407069 0.000000 11 H 4.105028 2.683041 2.573528 1.088648 2.155332 12 H 2.969304 2.573579 3.129975 1.087771 2.152472 13 C 3.244038 4.090777 3.491601 2.448343 1.407071 14 H 4.484908 4.104990 2.969201 2.144058 1.090210 15 H 4.104934 5.070724 4.226610 3.423414 2.155330 16 H 2.969168 4.226481 4.076924 2.753020 2.152476 11 12 13 14 15 11 H 0.000000 12 H 1.817442 0.000000 13 C 3.423415 2.753027 0.000000 14 H 2.462242 3.090598 2.144057 0.000000 15 H 4.302752 3.813570 1.088650 2.462243 0.000000 16 H 3.813573 2.612335 1.087773 3.090604 1.817443 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 0.983860 -1.224131 0.255612 2 6 0 1.437336 0.000052 -0.269358 3 1 0 1.326548 -2.151330 -0.200489 4 1 0 0.826736 -1.306112 1.328851 5 6 0 0.983770 1.224226 0.255543 6 1 0 1.839374 0.000040 -1.282730 7 1 0 1.326338 2.151427 -0.200643 8 1 0 0.826672 1.306268 1.328777 9 6 0 -0.983891 1.224134 -0.255550 10 6 0 -1.437327 -0.000078 0.269374 11 1 0 -1.326526 2.151306 0.200639 12 1 0 -0.826832 1.306175 -1.328792 13 6 0 -0.983754 -1.224209 -0.255623 14 1 0 -1.839291 -0.000132 1.282776 15 1 0 -1.326327 -2.151446 0.200484 16 1 0 -0.826647 -1.306160 -1.328866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4753949 3.9426492 2.4043056 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9056507792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913670. SCF Done: E(RB3LYP) = -234.505467055 A.U. after 8 cycles Convg = 0.7236D-08 -V/T = 2.0062 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 0.000032139 -0.000011296 0.000057952 2 6 0.000103440 -0.000000390 -0.000123469 3 1 0.000031859 0.000010405 -0.000004830 4 1 0.000017838 0.000000676 0.000000069 5 6 0.000032319 0.000010978 0.000055173 6 1 0.000000494 0.000000398 -0.000011446 7 1 0.000033376 -0.000011321 -0.000005059 8 1 0.000018515 -0.000000992 -0.000002583 9 6 -0.000031792 0.000010899 -0.000055819 10 6 -0.000102503 -0.000001835 0.000124424 11 1 -0.000033786 -0.000011901 0.000005189 12 1 -0.000018224 -0.000001106 0.000001562 13 6 -0.000030617 -0.000007479 -0.000059133 14 1 -0.000002138 0.000000168 0.000012428 15 1 -0.000033118 0.000011787 0.000005379 16 1 -0.000017802 0.000001007 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124424 RMS 0.000039792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034002 RMS 0.000012079 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 --- -0.01795 0.00488 0.00634 0.00637 0.00713 Eigenvalues --- 0.01488 0.01509 0.01769 0.01832 0.01948 Eigenvalues --- 0.02052 0.02280 0.02328 0.02378 0.02497 Eigenvalues --- 0.04293 0.05880 0.07060 0.07681 0.08036 Eigenvalues --- 0.09082 0.09093 0.09380 0.09532 0.11878 Eigenvalues --- 0.11939 0.12366 0.14384 0.28206 0.28380 Eigenvalues --- 0.30255 0.30970 0.31561 0.32115 0.32957 Eigenvalues --- 0.35764 0.37873 0.38092 0.39080 0.43016 Eigenvalues --- 0.51125 0.52764 Eigenvectors required to have negative eigenvalues: R13 R4 R16 R9 R14 1 -0.36222 0.36210 -0.22904 0.22890 -0.22874 R5 R6 R10 R15 R17 1 0.22844 0.13968 0.13956 -0.13936 -0.13926 RFO step: Lambda0=2.754212310D-11 Lambda=-9.13836094D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059822 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65899 -0.00001 0.00000 -0.00012 -0.00012 2.65886 R2 2.05725 0.00000 0.00000 0.00004 0.00004 2.05730 R3 2.05559 -0.00001 0.00000 -0.00001 -0.00001 2.05558 R4 3.84171 0.00003 0.00000 0.00294 0.00294 3.84465 R5 4.70535 0.00003 0.00000 0.00294 0.00294 4.70829 R6 4.54919 0.00002 0.00000 0.00173 0.00173 4.55092 R7 2.65898 0.00000 0.00000 -0.00011 -0.00011 2.65886 R8 2.06020 0.00000 0.00000 0.00003 0.00003 2.06023 R9 4.70541 0.00003 0.00000 0.00288 0.00288 4.70829 R10 4.54916 0.00002 0.00000 0.00176 0.00176 4.55092 R11 2.05725 0.00000 0.00000 0.00005 0.00005 2.05729 R12 2.05559 -0.00001 0.00000 -0.00001 -0.00001 2.05558 R13 3.84173 0.00003 0.00000 0.00292 0.00292 3.84465 R14 4.70536 0.00003 0.00000 0.00293 0.00293 4.70829 R15 4.54914 0.00002 0.00000 0.00177 0.00177 4.55091 R16 4.70540 0.00003 0.00000 0.00290 0.00290 4.70829 R17 4.54909 0.00002 0.00000 0.00182 0.00182 4.55092 R18 2.65898 -0.00001 0.00000 -0.00011 -0.00011 2.65886 R19 2.05725 0.00000 0.00000 0.00005 0.00005 2.05729 R20 2.05559 -0.00001 0.00000 -0.00001 -0.00001 2.05558 R21 2.65898 0.00000 0.00000 -0.00012 -0.00012 2.65886 R22 2.06020 -0.00001 0.00000 0.00003 0.00003 2.06023 R23 2.05725 0.00000 0.00000 0.00005 0.00005 2.05730 R24 2.05559 -0.00001 0.00000 -0.00001 -0.00001 2.05558 A1 2.07514 0.00000 0.00000 -0.00003 -0.00003 2.07511 A2 2.07171 -0.00001 0.00000 0.00010 0.00010 2.07181 A3 1.79070 0.00001 0.00000 0.00007 0.00007 1.79077 A4 2.23289 0.00001 0.00000 -0.00025 -0.00025 2.23264 A5 1.59726 0.00001 0.00000 0.00042 0.00042 1.59769 A6 1.97647 0.00000 0.00000 0.00011 0.00011 1.97658 A7 1.53638 0.00000 0.00000 0.00051 0.00051 1.53689 A8 1.50271 0.00000 0.00000 -0.00004 -0.00004 1.50267 A9 1.43009 0.00000 0.00000 -0.00053 -0.00053 1.42956 A10 2.13909 -0.00001 0.00000 -0.00071 -0.00071 2.13838 A11 0.75970 -0.00001 0.00000 -0.00038 -0.00038 0.75932 A12 2.11048 0.00000 0.00000 0.00056 0.00056 2.11104 A13 2.05515 0.00000 0.00000 -0.00025 -0.00025 2.05490 A14 2.05515 0.00000 0.00000 -0.00025 -0.00025 2.05490 A15 2.07514 0.00000 0.00000 -0.00004 -0.00004 2.07511 A16 2.07172 -0.00001 0.00000 0.00009 0.00009 2.07181 A17 1.79074 0.00001 0.00000 0.00004 0.00004 1.79077 A18 2.23292 0.00001 0.00000 -0.00028 -0.00028 2.23264 A19 1.59735 0.00001 0.00000 0.00034 0.00034 1.59769 A20 1.97648 0.00000 0.00000 0.00010 0.00010 1.97658 A21 1.53641 0.00000 0.00000 0.00049 0.00049 1.53690 A22 1.50264 0.00000 0.00000 0.00003 0.00003 1.50267 A23 1.43000 0.00000 0.00000 -0.00045 -0.00045 1.42956 A24 2.13904 -0.00001 0.00000 -0.00066 -0.00066 2.13837 A25 0.75970 -0.00001 0.00000 -0.00038 -0.00038 0.75932 A26 1.79072 0.00001 0.00000 0.00005 0.00005 1.79077 A27 0.75970 -0.00001 0.00000 -0.00038 -0.00038 0.75932 A28 2.23290 0.00001 0.00000 -0.00026 -0.00026 2.23264 A29 1.53639 0.00000 0.00000 0.00050 0.00050 1.53689 A30 1.43004 0.00000 0.00000 -0.00048 -0.00048 1.42956 A31 1.59733 0.00001 0.00000 0.00036 0.00036 1.59769 A32 1.50261 0.00000 0.00000 0.00005 0.00005 1.50267 A33 2.13907 -0.00001 0.00000 -0.00070 -0.00070 2.13837 A34 2.07515 0.00000 0.00000 -0.00004 -0.00004 2.07511 A35 2.07171 -0.00001 0.00000 0.00010 0.00010 2.07181 A36 1.97649 0.00000 0.00000 0.00009 0.00009 1.97658 A37 2.11046 0.00000 0.00000 0.00058 0.00058 2.11104 A38 2.05515 0.00000 0.00000 -0.00025 -0.00025 2.05490 A39 2.05515 0.00000 0.00000 -0.00025 -0.00025 2.05490 A40 1.79070 0.00001 0.00000 0.00007 0.00007 1.79077 A41 0.75969 -0.00001 0.00000 -0.00038 -0.00038 0.75932 A42 2.23287 0.00001 0.00000 -0.00024 -0.00024 2.23264 A43 1.53635 0.00000 0.00000 0.00054 0.00054 1.53689 A44 1.43012 0.00000 0.00000 -0.00056 -0.00056 1.42956 A45 1.59725 0.00001 0.00000 0.00043 0.00043 1.59769 A46 1.50267 0.00001 0.00000 0.00000 0.00000 1.50267 A47 2.13911 -0.00001 0.00000 -0.00074 -0.00074 2.13838 A48 2.07514 0.00000 0.00000 -0.00003 -0.00003 2.07511 A49 2.07171 -0.00001 0.00000 0.00010 0.00010 2.07181 A50 1.97648 0.00000 0.00000 0.00010 0.00010 1.97658 D1 3.10076 -0.00001 0.00000 -0.00023 -0.00023 3.10052 D2 0.33962 0.00001 0.00000 -0.00036 -0.00036 0.33926 D3 -0.65701 -0.00002 0.00000 0.00010 0.00010 -0.65691 D4 2.86504 0.00000 0.00000 -0.00002 -0.00002 2.86501 D5 1.16533 -0.00002 0.00000 -0.00041 -0.00041 1.16492 D6 -1.59581 0.00000 0.00000 -0.00054 -0.00054 -1.59635 D7 1.13974 -0.00002 0.00000 -0.00078 -0.00077 1.13896 D8 -1.62140 0.00000 0.00000 -0.00090 -0.00090 -1.62230 D9 1.59313 -0.00002 0.00000 -0.00042 -0.00042 1.59270 D10 -1.16801 0.00000 0.00000 -0.00055 -0.00055 -1.16856 D11 -0.94043 0.00001 0.00000 0.00076 0.00076 -0.93967 D12 -3.10069 0.00001 0.00000 0.00017 0.00017 -3.10053 D13 0.65705 0.00002 0.00000 -0.00013 -0.00013 0.65691 D14 -1.16526 0.00002 0.00000 0.00035 0.00035 -1.16491 D15 -1.13960 0.00002 0.00000 0.00064 0.00064 -1.13896 D16 -1.59310 0.00002 0.00000 0.00039 0.00039 -1.59270 D17 -0.33956 -0.00001 0.00000 0.00029 0.00029 -0.33926 D18 -2.86500 0.00000 0.00000 -0.00001 -0.00001 -2.86501 D19 1.59587 0.00000 0.00000 0.00048 0.00048 1.59635 D20 1.62154 0.00000 0.00000 0.00077 0.00077 1.62230 D21 1.16804 0.00000 0.00000 0.00052 0.00052 1.16856 D22 0.94028 -0.00001 0.00000 -0.00062 -0.00062 0.93967 D23 -1.16530 0.00002 0.00000 0.00039 0.00039 -1.16492 D24 1.59579 0.00000 0.00000 0.00055 0.00055 1.59635 D25 -1.13965 0.00002 0.00000 0.00069 0.00069 -1.13896 D26 1.62145 0.00000 0.00000 0.00085 0.00085 1.62230 D27 -1.59314 0.00002 0.00000 0.00044 0.00044 -1.59271 D28 1.16796 0.00000 0.00000 0.00060 0.00060 1.16856 D29 -3.10070 0.00001 0.00000 0.00018 0.00018 -3.10052 D30 -0.33960 -0.00001 0.00000 0.00034 0.00034 -0.33926 D31 0.65703 0.00002 0.00000 -0.00012 -0.00012 0.65691 D32 -2.86506 0.00000 0.00000 0.00004 0.00004 -2.86501 D33 1.16538 -0.00002 0.00000 -0.00046 -0.00046 1.16492 D34 1.13979 -0.00002 0.00000 -0.00083 -0.00083 1.13897 D35 1.59318 -0.00002 0.00000 -0.00047 -0.00047 1.59271 D36 3.10075 -0.00001 0.00000 -0.00023 -0.00023 3.10053 D37 -0.65699 -0.00002 0.00000 0.00008 0.00008 -0.65691 D38 -1.59572 0.00000 0.00000 -0.00062 -0.00062 -1.59634 D39 -1.62131 0.00000 0.00000 -0.00099 -0.00099 -1.62230 D40 -1.16792 0.00000 0.00000 -0.00064 -0.00064 -1.16856 D41 0.33966 0.00001 0.00000 -0.00039 -0.00039 0.33926 D42 2.86510 0.00000 0.00000 -0.00008 -0.00008 2.86501 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001764 0.001800 YES RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-4.569043D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4071 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0329 -DE/DX = 0.0 ! ! R5 R(1,15) 2.49 -DE/DX = 0.0 ! ! R6 R(1,16) 2.4073 -DE/DX = 0.0 ! ! R7 R(2,5) 1.4071 -DE/DX = 0.0 ! ! R8 R(2,6) 1.0902 -DE/DX = 0.0 ! ! R9 R(3,13) 2.49 -DE/DX = 0.0 ! ! R10 R(4,13) 2.4073 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0886 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0878 -DE/DX = 0.0 ! ! R13 R(5,9) 2.033 -DE/DX = 0.0 ! ! R14 R(5,11) 2.49 -DE/DX = 0.0 ! ! R15 R(5,12) 2.4073 -DE/DX = 0.0 ! ! R16 R(7,9) 2.49 -DE/DX = 0.0 ! ! R17 R(8,9) 2.4073 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4071 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0878 -DE/DX = 0.0 ! ! R21 R(10,13) 1.4071 -DE/DX = 0.0 ! ! R22 R(10,14) 1.0902 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0886 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8967 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.7004 -DE/DX = 0.0 ! ! A3 A(2,1,13) 102.5995 -DE/DX = 0.0 ! ! A4 A(2,1,15) 127.935 -DE/DX = 0.0 ! ! A5 A(2,1,16) 91.5164 -DE/DX = 0.0 ! ! A6 A(3,1,4) 113.2437 -DE/DX = 0.0 ! ! A7 A(3,1,15) 88.0281 -DE/DX = 0.0 ! ! A8 A(3,1,16) 86.0989 -DE/DX = 0.0 ! ! A9 A(4,1,15) 81.9383 -DE/DX = 0.0 ! ! A10 A(4,1,16) 122.5607 -DE/DX = 0.0 ! ! A11 A(15,1,16) 43.5276 -DE/DX = 0.0 ! ! A12 A(1,2,5) 120.9216 -DE/DX = 0.0 ! ! A13 A(1,2,6) 117.7514 -DE/DX = 0.0 ! ! A14 A(5,2,6) 117.7514 -DE/DX = 0.0 ! ! A15 A(2,5,7) 118.897 -DE/DX = 0.0 ! ! A16 A(2,5,8) 118.7006 -DE/DX = 0.0 ! ! A17 A(2,5,9) 102.6016 -DE/DX = 0.0 ! ! A18 A(2,5,11) 127.9367 -DE/DX = 0.0 ! ! A19 A(2,5,12) 91.5213 -DE/DX = 0.0 ! ! A20 A(7,5,8) 113.244 -DE/DX = 0.0 ! ! A21 A(7,5,11) 88.0296 -DE/DX = 0.0 ! ! A22 A(7,5,12) 86.0949 -DE/DX = 0.0 ! ! A23 A(8,5,11) 81.9332 -DE/DX = 0.0 ! ! A24 A(8,5,12) 122.5578 -DE/DX = 0.0 ! ! A25 A(11,5,12) 43.5277 -DE/DX = 0.0 ! ! A26 A(5,9,10) 102.6007 -DE/DX = 0.0 ! ! A27 A(7,9,8) 43.5276 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.9357 -DE/DX = 0.0 ! ! A29 A(7,9,11) 88.0287 -DE/DX = 0.0 ! ! A30 A(7,9,12) 81.9352 -DE/DX = 0.0 ! ! A31 A(8,9,10) 91.5204 -DE/DX = 0.0 ! ! A32 A(8,9,11) 86.0935 -DE/DX = 0.0 ! ! A33 A(8,9,12) 122.5599 -DE/DX = 0.0 ! ! A34 A(10,9,11) 118.8972 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.7003 -DE/DX = 0.0 ! ! A36 A(11,9,12) 113.2443 -DE/DX = 0.0 ! ! A37 A(9,10,13) 120.9206 -DE/DX = 0.0 ! ! A38 A(9,10,14) 117.7515 -DE/DX = 0.0 ! ! A39 A(13,10,14) 117.7514 -DE/DX = 0.0 ! ! A40 A(1,13,10) 102.5993 -DE/DX = 0.0 ! ! A41 A(3,13,4) 43.5273 -DE/DX = 0.0 ! ! A42 A(3,13,10) 127.9343 -DE/DX = 0.0 ! ! A43 A(3,13,15) 88.0263 -DE/DX = 0.0 ! ! A44 A(3,13,16) 81.9399 -DE/DX = 0.0 ! ! A45 A(4,13,10) 91.5159 -DE/DX = 0.0 ! ! A46 A(4,13,15) 86.0965 -DE/DX = 0.0 ! ! A47 A(4,13,16) 122.5623 -DE/DX = 0.0 ! ! A48 A(10,13,15) 118.8968 -DE/DX = 0.0 ! ! A49 A(10,13,16) 118.7005 -DE/DX = 0.0 ! ! A50 A(15,13,16) 113.2442 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.6603 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 19.4588 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -37.644 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 164.1545 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) 66.7685 -DE/DX = 0.0 ! ! D6 D(13,1,2,6) -91.433 -DE/DX = 0.0 ! ! D7 D(15,1,2,5) 65.3022 -DE/DX = 0.0 ! ! D8 D(15,1,2,6) -92.8993 -DE/DX = 0.0 ! ! D9 D(16,1,2,5) 91.2795 -DE/DX = 0.0 ! ! D10 D(16,1,2,6) -66.9219 -DE/DX = 0.0 ! ! D11 D(2,1,13,10) -53.8828 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -177.6567 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 37.646 -DE/DX = 0.0 ! ! D14 D(1,2,5,9) -66.7647 -DE/DX = 0.0 ! ! D15 D(1,2,5,11) -65.2942 -DE/DX = 0.0 ! ! D16 D(1,2,5,12) -91.2777 -DE/DX = 0.0 ! ! D17 D(6,2,5,7) -19.4552 -DE/DX = 0.0 ! ! D18 D(6,2,5,8) -164.1525 -DE/DX = 0.0 ! ! D19 D(6,2,5,9) 91.4368 -DE/DX = 0.0 ! ! D20 D(6,2,5,11) 92.9073 -DE/DX = 0.0 ! ! D21 D(6,2,5,12) 66.9238 -DE/DX = 0.0 ! ! D22 D(2,5,9,10) 53.8742 -DE/DX = 0.0 ! ! D23 D(5,9,10,13) -66.767 -DE/DX = 0.0 ! ! D24 D(5,9,10,14) 91.4323 -DE/DX = 0.0 ! ! D25 D(7,9,10,13) -65.2969 -DE/DX = 0.0 ! ! D26 D(7,9,10,14) 92.9024 -DE/DX = 0.0 ! ! D27 D(8,9,10,13) -91.2803 -DE/DX = 0.0 ! ! D28 D(8,9,10,14) 66.919 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) -177.6571 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) -19.4578 -DE/DX = 0.0 ! ! D31 D(12,9,10,13) 37.6451 -DE/DX = 0.0 ! ! D32 D(12,9,10,14) -164.1556 -DE/DX = 0.0 ! ! D33 D(9,10,13,1) 66.7711 -DE/DX = 0.0 ! ! D34 D(9,10,13,3) 65.3053 -DE/DX = 0.0 ! ! D35 D(9,10,13,4) 91.2824 -DE/DX = 0.0 ! ! D36 D(9,10,13,15) 177.6601 -DE/DX = 0.0 ! ! D37 D(9,10,13,16) -37.6428 -DE/DX = 0.0 ! ! D38 D(14,10,13,1) -91.4282 -DE/DX = 0.0 ! ! D39 D(14,10,13,3) -92.894 -DE/DX = 0.0 ! ! D40 D(14,10,13,4) -66.9169 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) 19.4608 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) 164.1579 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988775 1.220952 -0.252009 2 6 0 1.436433 -0.004695 0.274536 3 1 0 1.332774 2.147033 0.205375 4 1 0 0.835797 1.303476 -1.325805 5 6 0 0.980857 -1.227393 -0.252062 6 1 0 1.834802 -0.006007 1.289355 7 1 0 1.318807 -2.155701 0.205313 8 1 0 0.827380 -1.308891 -1.325862 9 6 0 -0.988629 -1.221028 0.251912 10 6 0 -1.436248 0.004647 -0.274588 11 1 0 -1.332574 -2.147083 -0.205559 12 1 0 -0.835715 -1.303613 1.325710 13 6 0 -0.980664 1.227301 0.252107 14 1 0 -1.834542 0.006025 -1.289437 15 1 0 -1.318620 2.155646 -0.205190 16 1 0 -0.827179 1.308708 1.325916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407075 0.000000 3 H 1.088652 2.155334 0.000000 4 H 1.087773 2.152480 1.817440 0.000000 5 C 2.448357 1.407069 3.423426 2.753046 0.000000 6 H 2.144060 1.090210 2.462241 3.090602 2.144055 7 H 3.423427 2.155331 4.302757 3.813597 1.088650 8 H 2.753055 2.152474 3.813597 2.612380 1.087769 9 C 3.182347 2.713099 4.090833 3.491539 2.032955 10 C 2.713050 2.924709 3.533789 2.820319 2.713084 11 H 4.090780 3.533797 5.070738 4.226481 2.489971 12 H 3.491617 2.820427 4.226636 4.076935 2.407303 13 C 2.032945 2.713057 2.489997 2.407310 3.182338 14 H 3.243982 3.625659 4.104908 2.969076 3.244061 15 H 2.489963 3.533770 2.683007 2.573613 4.090812 16 H 2.407330 2.820349 2.573674 3.130039 3.491535 6 7 8 9 10 6 H 0.000000 7 H 2.462231 0.000000 8 H 3.090593 1.817439 0.000000 9 C 3.244123 2.489989 2.407276 0.000000 10 C 3.625714 3.533799 2.820384 1.407069 0.000000 11 H 4.105028 2.683041 2.573528 1.088648 2.155332 12 H 2.969304 2.573579 3.129975 1.087771 2.152472 13 C 3.244038 4.090777 3.491601 2.448343 1.407071 14 H 4.484908 4.104990 2.969201 2.144058 1.090210 15 H 4.104934 5.070724 4.226610 3.423414 2.155330 16 H 2.969168 4.226481 4.076924 2.753020 2.152476 11 12 13 14 15 11 H 0.000000 12 H 1.817442 0.000000 13 C 3.423415 2.753027 0.000000 14 H 2.462242 3.090598 2.144057 0.000000 15 H 4.302752 3.813570 1.088650 2.462243 0.000000 16 H 3.813573 2.612335 1.087773 3.090604 1.817443 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 0.983860 -1.224131 0.255612 2 6 0 1.437336 0.000052 -0.269358 3 1 0 1.326548 -2.151330 -0.200489 4 1 0 0.826736 -1.306112 1.328851 5 6 0 0.983770 1.224226 0.255543 6 1 0 1.839374 0.000040 -1.282730 7 1 0 1.326338 2.151427 -0.200643 8 1 0 0.826672 1.306268 1.328777 9 6 0 -0.983891 1.224134 -0.255550 10 6 0 -1.437327 -0.000078 0.269374 11 1 0 -1.326526 2.151306 0.200639 12 1 0 -0.826832 1.306175 -1.328792 13 6 0 -0.983754 -1.224209 -0.255623 14 1 0 -1.839291 -0.000132 1.282776 15 1 0 -1.326327 -2.151446 0.200484 16 1 0 -0.826647 -1.306160 -1.328866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4753949 3.9426492 2.4043056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18283 -10.18282 -10.18280 -10.18279 -10.16811 Alpha occ. eigenvalues -- -10.16811 -0.80652 -0.75356 -0.69804 -0.63522 Alpha occ. eigenvalues -- -0.55685 -0.54376 -0.47224 -0.45387 -0.43436 Alpha occ. eigenvalues -- -0.40678 -0.37416 -0.35989 -0.35799 -0.35352 Alpha occ. eigenvalues -- -0.33599 -0.25316 -0.19950 Alpha virt. eigenvalues -- -0.00265 0.04761 0.10967 0.11105 0.12954 Alpha virt. eigenvalues -- 0.14064 0.14948 0.15433 0.18819 0.18930 Alpha virt. eigenvalues -- 0.19791 0.19835 0.22206 0.31017 0.31527 Alpha virt. eigenvalues -- 0.35600 0.35808 0.52186 0.53342 0.54044 Alpha virt. eigenvalues -- 0.55086 0.57936 0.58708 0.61923 0.66406 Alpha virt. eigenvalues -- 0.66825 0.67384 0.68262 0.75741 0.75835 Alpha virt. eigenvalues -- 0.80365 0.82190 0.83384 0.85799 0.86428 Alpha virt. eigenvalues -- 0.88572 0.91687 0.95311 0.96662 0.98288 Alpha virt. eigenvalues -- 0.98901 0.99558 1.05783 1.13967 1.22432 Alpha virt. eigenvalues -- 1.23834 1.25238 1.29023 1.41604 1.51181 Alpha virt. eigenvalues -- 1.84638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103441 0.522632 0.359099 0.378873 -0.054973 -0.051072 2 C 0.522632 4.890132 -0.028872 -0.037780 0.522641 0.380893 3 H 0.359099 -0.028872 0.594002 -0.042273 0.005436 -0.007033 4 H 0.378873 -0.037780 -0.042273 0.588976 -0.007507 0.005258 5 C -0.054973 0.522641 0.005436 -0.007507 5.103437 -0.051072 6 H -0.051072 0.380893 -0.007033 0.005258 -0.051072 0.618057 7 H 0.005437 -0.028873 -0.000210 -0.000067 0.359101 -0.007034 8 H -0.007507 -0.037780 -0.000067 0.004516 0.378874 0.005258 9 C -0.022192 -0.039352 0.000543 -0.000283 0.136645 -0.000985 10 C -0.039355 -0.054102 0.002018 -0.007271 -0.039354 -0.000459 11 H 0.000543 0.002018 -0.000002 -0.000034 -0.009144 -0.000039 12 H -0.000283 -0.007270 -0.000034 0.000056 -0.021250 0.001401 13 C 0.136653 -0.039354 -0.009143 -0.021252 -0.022192 -0.000986 14 H -0.000986 -0.000459 -0.000039 0.001402 -0.000985 0.000027 15 H -0.009145 0.002018 -0.000464 -0.001998 0.000543 -0.000039 16 H -0.021250 -0.007270 -0.001998 0.002103 -0.000283 0.001402 7 8 9 10 11 12 1 C 0.005437 -0.007507 -0.022192 -0.039355 0.000543 -0.000283 2 C -0.028873 -0.037780 -0.039352 -0.054102 0.002018 -0.007270 3 H -0.000210 -0.000067 0.000543 0.002018 -0.000002 -0.000034 4 H -0.000067 0.004516 -0.000283 -0.007271 -0.000034 0.000056 5 C 0.359101 0.378874 0.136645 -0.039354 -0.009144 -0.021250 6 H -0.007034 0.005258 -0.000985 -0.000459 -0.000039 0.001401 7 H 0.594003 -0.042273 -0.009143 0.002018 -0.000463 -0.001998 8 H -0.042273 0.588973 -0.021252 -0.007271 -0.001999 0.002103 9 C -0.009143 -0.021252 5.103438 0.522641 0.359101 0.378873 10 C 0.002018 -0.007271 0.522641 4.890134 -0.028873 -0.037779 11 H -0.000463 -0.001999 0.359101 -0.028873 0.594002 -0.042273 12 H -0.001998 0.002103 0.378873 -0.037779 -0.042273 0.588970 13 C 0.000543 -0.000283 -0.054974 0.522633 0.005437 -0.007508 14 H -0.000039 0.001402 -0.051073 0.380893 -0.007033 0.005258 15 H -0.000002 -0.000034 0.005437 -0.028872 -0.000210 -0.000067 16 H -0.000034 0.000056 -0.007507 -0.037780 -0.000067 0.004516 13 14 15 16 1 C 0.136653 -0.000986 -0.009145 -0.021250 2 C -0.039354 -0.000459 0.002018 -0.007270 3 H -0.009143 -0.000039 -0.000464 -0.001998 4 H -0.021252 0.001402 -0.001998 0.002103 5 C -0.022192 -0.000985 0.000543 -0.000283 6 H -0.000986 0.000027 -0.000039 0.001402 7 H 0.000543 -0.000039 -0.000002 -0.000034 8 H -0.000283 0.001402 -0.000034 0.000056 9 C -0.054974 -0.051073 0.005437 -0.007507 10 C 0.522633 0.380893 -0.028872 -0.037780 11 H 0.005437 -0.007033 -0.000210 -0.000067 12 H -0.007508 0.005258 -0.000067 0.004516 13 C 5.103440 -0.051073 0.359100 0.378872 14 H -0.051073 0.618058 -0.007033 0.005258 15 H 0.359100 -0.007033 0.594001 -0.042272 16 H 0.378872 0.005258 -0.042272 0.588972 Mulliken atomic charges: 1 1 C -0.299916 2 C -0.039223 3 H 0.129035 4 H 0.137281 5 C -0.299918 6 H 0.106422 7 H 0.129034 8 H 0.137283 9 C -0.299917 10 C -0.039221 11 H 0.129035 12 H 0.137282 13 C -0.299914 14 H 0.106421 15 H 0.129037 16 H 0.137281 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033600 2 C 0.067199 5 C -0.033602 9 C -0.033600 10 C 0.067200 13 C -0.033597 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 580.9770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6122 YY= -35.5597 ZZ= -36.4982 XY= -0.0003 XZ= -1.7256 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3888 YY= 2.6637 ZZ= 1.7252 XY= -0.0003 XZ= -1.7256 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0004 XXZ= -0.0004 XZZ= -0.0002 YZZ= 0.0002 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -399.8172 YYYY= -322.0546 ZZZZ= -91.9923 XXXY= -0.0024 XXXZ= -10.9666 YYYX= -0.0007 YYYZ= -0.0005 ZZZX= -1.6438 ZZZY= -0.0001 XXYY= -113.8400 XXZZ= -75.0264 YYZZ= -71.0194 XXYZ= -0.0002 YYXZ= -3.2980 ZZXY= -0.0001 N-N= 2.289056507792D+02 E-N=-1.000681538836D+03 KE= 2.330647080608D+02 1\1\GINC-CX1-15-33-1\FTS\RB3LYP\6-31G\C6H10\SCAN-USER-1\07-Dec-2012\0\ \# opt=(calcfc,ts,modredundant) freq b3lyp/6-31g geom=connectivity\\ch air TS opt 6-31G\\0,1\C,0.9887749404,1.2209519358,-0.2520090488\C,1.43 64332298,-0.0046953206,0.274536183\H,1.3327738676,2.1470333943,0.20537 49817\H,0.8357969582,1.3034757059,-1.3258054235\C,0.9808569477,-1.2273 927429,-0.2520621466\H,1.8348024098,-0.0060070417,1.2893553866\H,1.318 8067755,-2.1557009674,0.2053128464\H,0.8273798311,-1.30889053,-1.32586 16478\C,-0.9886292482,-1.2210284142,0.2519116161\C,-1.43624768,0.00464 68569,-0.274588104\H,-1.3325740648,-2.1470832743,-0.2055594957\H,-0.83 57152533,-1.3036126983,1.3257098927\C,-0.980664241,1.22730121,0.252107 1344\H,-1.8345415887,0.0060245439,-1.2894372345\H,-1.3186198768,2.1556 458431,-0.2051896395\H,-0.8271790074,1.3087084996,1.3259156995\\Versio n=EM64L-G09RevC.01\State=1-A\HF=-234.5054671\RMSD=7.236e-09\RMSF=3.979 e-05\Dipole=0.0000081,0.0000122,0.0000008\Quadrupole=-3.2721606,1.9803 198,1.2918408,0.016989,1.2664283,-0.0040806\PG=C01 [X(C6H10)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 3 minutes 47.5 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 7 16:31:09 2012. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G 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=6,11=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: chk.chk ------------------ chair TS opt 6-31G ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9887749404,1.2209519358,-0.2520090488 C,0,1.4364332298,-0.0046953206,0.274536183 H,0,1.3327738676,2.1470333943,0.2053749817 H,0,0.8357969582,1.3034757059,-1.3258054235 C,0,0.9808569477,-1.2273927429,-0.2520621466 H,0,1.8348024098,-0.0060070417,1.2893553866 H,0,1.3188067755,-2.1557009674,0.2053128464 H,0,0.8273798311,-1.30889053,-1.3258616478 C,0,-0.9886292482,-1.2210284142,0.2519116161 C,0,-1.43624768,0.0046468569,-0.274588104 H,0,-1.3325740648,-2.1470832743,-0.2055594957 H,0,-0.8357152533,-1.3036126983,1.3257098927 C,0,-0.980664241,1.22730121,0.2521071344 H,0,-1.8345415887,0.0060245439,-1.2894372345 H,0,-1.3186198768,2.1556458431,-0.2051896395 H,0,-0.8271790074,1.3087084996,1.3259156995 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4071 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0887 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0329 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.49 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.4073 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.4071 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.0902 calculate D2E/DX2 analytically ! ! R9 R(3,13) 2.49 calculate D2E/DX2 analytically ! ! R10 R(4,13) 2.4073 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(5,9) 2.033 calculate D2E/DX2 analytically ! ! R14 R(5,11) 2.49 calculate D2E/DX2 analytically ! ! R15 R(5,12) 2.4073 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.49 calculate D2E/DX2 analytically ! ! R17 R(8,9) 2.4073 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.4071 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0878 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.4071 calculate D2E/DX2 analytically ! ! R22 R(10,14) 1.0902 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.0886 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.8967 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.7004 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 102.5995 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 127.935 calculate D2E/DX2 analytically ! ! A5 A(2,1,16) 91.5164 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 113.2437 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 88.0281 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 86.0989 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 81.9383 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 122.5607 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 43.5276 calculate D2E/DX2 analytically ! ! A12 A(1,2,5) 120.9216 calculate D2E/DX2 analytically ! ! A13 A(1,2,6) 117.7514 calculate D2E/DX2 analytically ! ! A14 A(5,2,6) 117.7514 calculate D2E/DX2 analytically ! ! A15 A(2,5,7) 118.897 calculate D2E/DX2 analytically ! ! A16 A(2,5,8) 118.7006 calculate D2E/DX2 analytically ! ! A17 A(2,5,9) 102.6016 calculate D2E/DX2 analytically ! ! A18 A(2,5,11) 127.9367 calculate D2E/DX2 analytically ! ! A19 A(2,5,12) 91.5213 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 113.244 calculate D2E/DX2 analytically ! ! A21 A(7,5,11) 88.0296 calculate D2E/DX2 analytically ! ! A22 A(7,5,12) 86.0949 calculate D2E/DX2 analytically ! ! A23 A(8,5,11) 81.9332 calculate D2E/DX2 analytically ! ! A24 A(8,5,12) 122.5578 calculate D2E/DX2 analytically ! ! A25 A(11,5,12) 43.5277 calculate D2E/DX2 analytically ! ! A26 A(5,9,10) 102.6007 calculate D2E/DX2 analytically ! ! A27 A(7,9,8) 43.5276 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.9357 calculate D2E/DX2 analytically ! ! A29 A(7,9,11) 88.0287 calculate D2E/DX2 analytically ! ! A30 A(7,9,12) 81.9352 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 91.5204 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 86.0935 calculate D2E/DX2 analytically ! ! A33 A(8,9,12) 122.5599 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 118.8972 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 118.7003 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 113.2443 calculate D2E/DX2 analytically ! ! A37 A(9,10,13) 120.9206 calculate D2E/DX2 analytically ! ! A38 A(9,10,14) 117.7515 calculate D2E/DX2 analytically ! ! A39 A(13,10,14) 117.7514 calculate D2E/DX2 analytically ! ! A40 A(1,13,10) 102.5993 calculate D2E/DX2 analytically ! ! A41 A(3,13,4) 43.5273 calculate D2E/DX2 analytically ! ! A42 A(3,13,10) 127.9343 calculate D2E/DX2 analytically ! ! A43 A(3,13,15) 88.0263 calculate D2E/DX2 analytically ! ! A44 A(3,13,16) 81.9399 calculate D2E/DX2 analytically ! ! A45 A(4,13,10) 91.5159 calculate D2E/DX2 analytically ! ! A46 A(4,13,15) 86.0965 calculate D2E/DX2 analytically ! ! A47 A(4,13,16) 122.5623 calculate D2E/DX2 analytically ! ! A48 A(10,13,15) 118.8968 calculate D2E/DX2 analytically ! ! A49 A(10,13,16) 118.7005 calculate D2E/DX2 analytically ! ! A50 A(15,13,16) 113.2442 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 177.6603 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 19.4588 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -37.644 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 164.1545 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,5) 66.7685 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,6) -91.433 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,5) 65.3022 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,6) -92.8993 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,5) 91.2795 calculate D2E/DX2 analytically ! ! D10 D(16,1,2,6) -66.9219 calculate D2E/DX2 analytically ! ! D11 D(2,1,13,10) -53.8828 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -177.6567 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) 37.646 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,9) -66.7647 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,11) -65.2942 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,12) -91.2777 calculate D2E/DX2 analytically ! ! D17 D(6,2,5,7) -19.4552 calculate D2E/DX2 analytically ! ! D18 D(6,2,5,8) -164.1525 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,9) 91.4368 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,11) 92.9073 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,12) 66.9238 calculate D2E/DX2 analytically ! ! D22 D(2,5,9,10) 53.8742 calculate D2E/DX2 analytically ! ! D23 D(5,9,10,13) -66.767 calculate D2E/DX2 analytically ! ! D24 D(5,9,10,14) 91.4323 calculate D2E/DX2 analytically ! ! D25 D(7,9,10,13) -65.2969 calculate D2E/DX2 analytically ! ! D26 D(7,9,10,14) 92.9024 calculate D2E/DX2 analytically ! ! D27 D(8,9,10,13) -91.2803 calculate D2E/DX2 analytically ! ! D28 D(8,9,10,14) 66.919 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) -177.6571 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) -19.4578 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,13) 37.6451 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,14) -164.1556 calculate D2E/DX2 analytically ! ! D33 D(9,10,13,1) 66.7711 calculate D2E/DX2 analytically ! ! D34 D(9,10,13,3) 65.3053 calculate D2E/DX2 analytically ! ! D35 D(9,10,13,4) 91.2824 calculate D2E/DX2 analytically ! ! D36 D(9,10,13,15) 177.6601 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,16) -37.6428 calculate D2E/DX2 analytically ! ! D38 D(14,10,13,1) -91.4282 calculate D2E/DX2 analytically ! ! D39 D(14,10,13,3) -92.894 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,4) -66.9169 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) 19.4608 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) 164.1579 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 0.988775 1.220952 -0.252009 2 6 0 1.436433 -0.004695 0.274536 3 1 0 1.332774 2.147033 0.205375 4 1 0 0.835797 1.303476 -1.325805 5 6 0 0.980857 -1.227393 -0.252062 6 1 0 1.834802 -0.006007 1.289355 7 1 0 1.318807 -2.155701 0.205313 8 1 0 0.827380 -1.308891 -1.325862 9 6 0 -0.988629 -1.221028 0.251912 10 6 0 -1.436248 0.004647 -0.274588 11 1 0 -1.332574 -2.147083 -0.205559 12 1 0 -0.835715 -1.303613 1.325710 13 6 0 -0.980664 1.227301 0.252107 14 1 0 -1.834542 0.006025 -1.289437 15 1 0 -1.318620 2.155646 -0.205190 16 1 0 -0.827179 1.308708 1.325916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407075 0.000000 3 H 1.088652 2.155334 0.000000 4 H 1.087773 2.152480 1.817440 0.000000 5 C 2.448357 1.407069 3.423426 2.753046 0.000000 6 H 2.144060 1.090210 2.462241 3.090602 2.144055 7 H 3.423427 2.155331 4.302757 3.813597 1.088650 8 H 2.753055 2.152474 3.813597 2.612380 1.087769 9 C 3.182347 2.713099 4.090833 3.491539 2.032955 10 C 2.713050 2.924709 3.533789 2.820319 2.713084 11 H 4.090780 3.533797 5.070738 4.226481 2.489971 12 H 3.491617 2.820427 4.226636 4.076935 2.407303 13 C 2.032945 2.713057 2.489997 2.407310 3.182338 14 H 3.243982 3.625659 4.104908 2.969076 3.244061 15 H 2.489963 3.533770 2.683007 2.573613 4.090812 16 H 2.407330 2.820349 2.573674 3.130039 3.491535 6 7 8 9 10 6 H 0.000000 7 H 2.462231 0.000000 8 H 3.090593 1.817439 0.000000 9 C 3.244123 2.489989 2.407276 0.000000 10 C 3.625714 3.533799 2.820384 1.407069 0.000000 11 H 4.105028 2.683041 2.573528 1.088648 2.155332 12 H 2.969304 2.573579 3.129975 1.087771 2.152472 13 C 3.244038 4.090777 3.491601 2.448343 1.407071 14 H 4.484908 4.104990 2.969201 2.144058 1.090210 15 H 4.104934 5.070724 4.226610 3.423414 2.155330 16 H 2.969168 4.226481 4.076924 2.753020 2.152476 11 12 13 14 15 11 H 0.000000 12 H 1.817442 0.000000 13 C 3.423415 2.753027 0.000000 14 H 2.462242 3.090598 2.144057 0.000000 15 H 4.302752 3.813570 1.088650 2.462243 0.000000 16 H 3.813573 2.612335 1.087773 3.090604 1.817443 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 0.983860 -1.224131 0.255612 2 6 0 1.437336 0.000052 -0.269358 3 1 0 1.326548 -2.151330 -0.200489 4 1 0 0.826736 -1.306112 1.328851 5 6 0 0.983770 1.224226 0.255543 6 1 0 1.839374 0.000040 -1.282730 7 1 0 1.326338 2.151427 -0.200643 8 1 0 0.826672 1.306268 1.328777 9 6 0 -0.983891 1.224134 -0.255550 10 6 0 -1.437327 -0.000078 0.269374 11 1 0 -1.326526 2.151306 0.200639 12 1 0 -0.826832 1.306175 -1.328792 13 6 0 -0.983754 -1.224209 -0.255623 14 1 0 -1.839291 -0.000132 1.282776 15 1 0 -1.326327 -2.151446 0.200484 16 1 0 -0.826647 -1.306160 -1.328866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4753949 3.9426492 2.4043056 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9056507792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: chk.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) 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=4913670. SCF Done: E(RB3LYP) = -234.505467055 A.U. after 1 cycles Convg = 0.6614D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D+02 7.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D+01 8.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-02 7.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-05 2.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-08 4.55D-05. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-11 6.77D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-15 1.43D-08. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 66.95 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18283 -10.18282 -10.18280 -10.18279 -10.16811 Alpha occ. eigenvalues -- -10.16811 -0.80652 -0.75356 -0.69804 -0.63522 Alpha occ. eigenvalues -- -0.55685 -0.54376 -0.47224 -0.45387 -0.43436 Alpha occ. eigenvalues -- -0.40678 -0.37416 -0.35989 -0.35799 -0.35352 Alpha occ. eigenvalues -- -0.33599 -0.25316 -0.19950 Alpha virt. eigenvalues -- -0.00265 0.04761 0.10967 0.11105 0.12954 Alpha virt. eigenvalues -- 0.14064 0.14948 0.15433 0.18819 0.18930 Alpha virt. eigenvalues -- 0.19791 0.19835 0.22206 0.31017 0.31527 Alpha virt. eigenvalues -- 0.35600 0.35808 0.52186 0.53342 0.54044 Alpha virt. eigenvalues -- 0.55086 0.57936 0.58708 0.61923 0.66406 Alpha virt. eigenvalues -- 0.66825 0.67384 0.68262 0.75741 0.75835 Alpha virt. eigenvalues -- 0.80365 0.82190 0.83384 0.85799 0.86428 Alpha virt. eigenvalues -- 0.88572 0.91687 0.95311 0.96662 0.98288 Alpha virt. eigenvalues -- 0.98901 0.99558 1.05783 1.13967 1.22432 Alpha virt. eigenvalues -- 1.23834 1.25238 1.29023 1.41604 1.51181 Alpha virt. eigenvalues -- 1.84638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103441 0.522632 0.359099 0.378873 -0.054973 -0.051072 2 C 0.522632 4.890133 -0.028872 -0.037780 0.522641 0.380893 3 H 0.359099 -0.028872 0.594002 -0.042273 0.005436 -0.007033 4 H 0.378873 -0.037780 -0.042273 0.588976 -0.007507 0.005258 5 C -0.054973 0.522641 0.005436 -0.007507 5.103438 -0.051072 6 H -0.051072 0.380893 -0.007033 0.005258 -0.051072 0.618057 7 H 0.005437 -0.028873 -0.000210 -0.000067 0.359101 -0.007034 8 H -0.007507 -0.037780 -0.000067 0.004516 0.378874 0.005258 9 C -0.022192 -0.039352 0.000543 -0.000283 0.136645 -0.000985 10 C -0.039354 -0.054102 0.002018 -0.007271 -0.039354 -0.000459 11 H 0.000543 0.002018 -0.000002 -0.000034 -0.009144 -0.000039 12 H -0.000283 -0.007270 -0.000034 0.000056 -0.021250 0.001401 13 C 0.136653 -0.039354 -0.009143 -0.021252 -0.022192 -0.000986 14 H -0.000986 -0.000459 -0.000039 0.001402 -0.000985 0.000027 15 H -0.009145 0.002018 -0.000464 -0.001998 0.000543 -0.000039 16 H -0.021250 -0.007270 -0.001998 0.002103 -0.000283 0.001402 7 8 9 10 11 12 1 C 0.005437 -0.007507 -0.022192 -0.039354 0.000543 -0.000283 2 C -0.028873 -0.037780 -0.039352 -0.054102 0.002018 -0.007270 3 H -0.000210 -0.000067 0.000543 0.002018 -0.000002 -0.000034 4 H -0.000067 0.004516 -0.000283 -0.007271 -0.000034 0.000056 5 C 0.359101 0.378874 0.136645 -0.039354 -0.009144 -0.021250 6 H -0.007034 0.005258 -0.000985 -0.000459 -0.000039 0.001401 7 H 0.594003 -0.042273 -0.009143 0.002018 -0.000463 -0.001998 8 H -0.042273 0.588973 -0.021252 -0.007271 -0.001999 0.002103 9 C -0.009143 -0.021252 5.103439 0.522641 0.359101 0.378873 10 C 0.002018 -0.007271 0.522641 4.890133 -0.028873 -0.037779 11 H -0.000463 -0.001999 0.359101 -0.028873 0.594002 -0.042273 12 H -0.001998 0.002103 0.378873 -0.037779 -0.042273 0.588970 13 C 0.000543 -0.000283 -0.054974 0.522633 0.005437 -0.007508 14 H -0.000039 0.001402 -0.051073 0.380893 -0.007033 0.005258 15 H -0.000002 -0.000034 0.005437 -0.028872 -0.000210 -0.000067 16 H -0.000034 0.000056 -0.007507 -0.037780 -0.000067 0.004516 13 14 15 16 1 C 0.136653 -0.000986 -0.009145 -0.021250 2 C -0.039354 -0.000459 0.002018 -0.007270 3 H -0.009143 -0.000039 -0.000464 -0.001998 4 H -0.021252 0.001402 -0.001998 0.002103 5 C -0.022192 -0.000985 0.000543 -0.000283 6 H -0.000986 0.000027 -0.000039 0.001402 7 H 0.000543 -0.000039 -0.000002 -0.000034 8 H -0.000283 0.001402 -0.000034 0.000056 9 C -0.054974 -0.051073 0.005437 -0.007507 10 C 0.522633 0.380893 -0.028872 -0.037780 11 H 0.005437 -0.007033 -0.000210 -0.000067 12 H -0.007508 0.005258 -0.000067 0.004516 13 C 5.103439 -0.051073 0.359100 0.378872 14 H -0.051073 0.618058 -0.007033 0.005258 15 H 0.359100 -0.007033 0.594001 -0.042272 16 H 0.378872 0.005258 -0.042272 0.588973 Mulliken atomic charges: 1 1 C -0.299915 2 C -0.039224 3 H 0.129035 4 H 0.137281 5 C -0.299919 6 H 0.106423 7 H 0.129034 8 H 0.137283 9 C -0.299918 10 C -0.039221 11 H 0.129035 12 H 0.137282 13 C -0.299914 14 H 0.106421 15 H 0.129036 16 H 0.137281 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033600 2 C 0.067199 5 C -0.033602 9 C -0.033600 10 C 0.067201 13 C -0.033597 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103544 2 C -0.179263 3 H 0.001760 4 H -0.020981 5 C 0.103535 6 H 0.010618 7 H 0.001761 8 H -0.020977 9 C 0.103543 10 C -0.179273 11 H 0.001760 12 H -0.020976 13 C 0.103546 14 H 0.010621 15 H 0.001761 16 H -0.020978 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084323 2 C -0.168644 3 H 0.000000 4 H 0.000000 5 C 0.084318 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.084327 10 C -0.168653 11 H 0.000000 12 H 0.000000 13 C 0.084329 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 580.9770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6122 YY= -35.5597 ZZ= -36.4982 XY= -0.0003 XZ= -1.7256 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3888 YY= 2.6637 ZZ= 1.7252 XY= -0.0003 XZ= -1.7256 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0004 XXZ= -0.0004 XZZ= -0.0002 YZZ= 0.0002 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -399.8172 YYYY= -322.0546 ZZZZ= -91.9923 XXXY= -0.0024 XXXZ= -10.9666 YYYX= -0.0007 YYYZ= -0.0005 ZZZX= -1.6438 ZZZY= -0.0001 XXYY= -113.8400 XXZZ= -75.0264 YYZZ= -71.0194 XXYZ= -0.0002 YYXZ= -3.2980 ZZXY= -0.0001 N-N= 2.289056507792D+02 E-N=-1.000681538831D+03 KE= 2.330647080323D+02 Exact polarizability: 71.104 0.000 76.816 -6.033 0.000 52.932 Approx polarizability: 124.284 0.000 122.170 -14.164 -0.001 76.189 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 --- -562.0608 -0.0005 -0.0004 0.0003 20.8973 22.1870 Low frequencies --- 39.9586 192.4354 260.5785 ****** 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 -- -562.0608 192.4354 260.5498 Red. masses -- 10.3072 2.1897 8.0123 Frc consts -- 1.9185 0.0478 0.3205 IR Inten -- 0.0351 0.7412 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.03 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 2 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.15 0.00 0.00 3 1 0.15 -0.02 0.00 -0.01 -0.05 0.33 0.24 -0.02 0.03 4 1 -0.12 0.03 -0.02 -0.17 0.20 0.15 0.14 0.04 0.03 5 6 -0.45 0.03 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 6 1 0.00 -0.01 0.00 0.00 -0.21 0.00 0.15 0.00 0.00 7 1 -0.15 -0.02 0.00 0.01 -0.05 -0.33 0.24 0.02 0.03 8 1 0.12 0.03 0.02 0.17 0.20 -0.15 0.14 -0.04 0.03 9 6 0.45 0.03 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 10 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.15 0.00 0.00 11 1 0.15 -0.02 0.00 -0.01 -0.05 0.33 -0.24 0.02 -0.03 12 1 -0.12 0.03 -0.02 -0.17 0.20 0.15 -0.14 -0.04 -0.03 13 6 -0.45 0.03 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 14 1 0.00 -0.01 0.00 0.00 -0.21 0.00 -0.15 0.00 0.00 15 1 -0.15 -0.02 0.00 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 16 1 0.12 0.03 0.02 0.17 0.20 -0.15 -0.14 0.04 -0.03 4 5 6 A A A Frequencies -- 381.4273 382.8083 449.2828 Red. masses -- 4.3008 1.9521 1.7947 Frc consts -- 0.3687 0.1685 0.2134 IR Inten -- 0.0000 3.3850 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.17 -0.04 -0.04 -0.05 -0.06 0.01 -0.08 -0.07 2 6 0.00 0.12 0.00 0.08 0.00 0.14 0.03 0.00 0.11 3 1 -0.16 0.14 0.05 0.03 0.02 -0.16 0.06 0.04 -0.27 4 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.10 0.03 -0.34 -0.08 5 6 0.19 0.17 0.04 -0.04 0.05 -0.06 0.01 0.08 -0.07 6 1 0.00 0.10 0.00 0.37 0.00 0.26 0.17 0.00 0.16 7 1 0.16 0.14 -0.05 0.03 -0.02 -0.16 0.06 -0.04 -0.27 8 1 0.26 0.23 0.04 -0.18 0.24 -0.10 0.03 0.34 -0.08 9 6 0.19 -0.17 0.04 -0.04 -0.05 -0.06 -0.01 0.08 0.07 10 6 0.00 -0.12 0.00 0.08 0.00 0.14 -0.03 0.00 -0.11 11 1 0.16 -0.14 -0.05 0.03 0.02 -0.16 -0.06 -0.04 0.27 12 1 0.26 -0.23 0.04 -0.18 -0.24 -0.10 -0.03 0.34 0.08 13 6 -0.19 -0.17 -0.04 -0.04 0.05 -0.06 -0.01 -0.08 0.07 14 1 0.00 -0.10 0.00 0.37 0.00 0.26 -0.17 0.00 -0.16 15 1 -0.16 -0.14 0.05 0.03 -0.02 -0.16 -0.06 0.04 0.27 16 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.10 -0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 487.8372 512.1942 791.2369 Red. masses -- 1.5425 2.6670 1.3791 Frc consts -- 0.2163 0.4122 0.5087 IR Inten -- 0.7482 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.04 0.06 -0.07 0.01 -0.03 -0.02 2 6 0.10 0.00 -0.04 0.23 0.00 -0.03 -0.11 0.00 -0.05 3 1 0.00 -0.03 0.24 -0.05 -0.01 0.06 0.30 -0.01 0.16 4 1 -0.20 0.27 -0.01 -0.09 0.16 -0.07 -0.14 0.06 -0.04 5 6 -0.05 -0.07 0.00 -0.04 -0.06 -0.07 0.01 0.03 -0.02 6 1 0.36 0.00 0.07 0.57 0.00 0.11 0.42 0.00 0.16 7 1 0.00 0.03 0.24 -0.05 0.01 0.06 0.30 0.01 0.16 8 1 -0.20 -0.27 -0.01 -0.09 -0.16 -0.07 -0.14 -0.06 -0.04 9 6 -0.05 0.07 0.00 0.04 -0.06 0.07 -0.01 0.03 0.02 10 6 0.10 0.00 -0.04 -0.23 0.00 0.03 0.11 0.00 0.05 11 1 0.00 -0.03 0.24 0.05 0.01 -0.06 -0.30 0.01 -0.16 12 1 -0.20 0.27 -0.01 0.09 -0.16 0.07 0.14 -0.06 0.04 13 6 -0.05 -0.07 0.00 0.04 0.06 0.07 -0.01 -0.03 0.02 14 1 0.36 0.00 0.07 -0.57 0.00 -0.11 -0.42 0.00 -0.16 15 1 0.00 0.03 0.24 0.05 -0.01 -0.06 -0.30 -0.01 -0.16 16 1 -0.20 -0.27 -0.01 0.09 0.16 0.07 0.14 0.06 0.04 10 11 12 A A A Frequencies -- 808.8455 831.2847 886.3094 Red. masses -- 1.6633 1.1422 1.1057 Frc consts -- 0.6412 0.4650 0.5117 IR Inten -- 132.1389 0.0000 27.3744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.02 -0.03 -0.04 0.00 0.03 0.01 2 6 0.15 0.00 0.02 0.00 -0.02 0.00 0.00 -0.04 0.00 3 1 -0.36 -0.03 -0.12 0.22 -0.10 0.25 -0.43 -0.01 -0.20 4 1 0.13 -0.03 0.03 -0.29 0.18 -0.07 -0.10 -0.08 -0.02 5 6 -0.04 -0.03 0.00 -0.02 -0.03 0.04 0.00 0.03 -0.01 6 1 -0.33 0.00 -0.18 0.00 0.06 0.00 0.00 -0.13 0.00 7 1 -0.36 0.03 -0.12 -0.22 -0.10 -0.25 0.43 -0.01 0.20 8 1 0.13 0.03 0.03 0.29 0.18 0.07 0.10 -0.08 0.02 9 6 -0.04 0.03 0.00 -0.02 0.03 0.04 0.00 0.03 0.01 10 6 0.15 0.00 0.02 0.00 0.02 0.00 0.00 -0.04 0.00 11 1 -0.36 -0.03 -0.12 -0.22 0.10 -0.25 -0.43 -0.01 -0.20 12 1 0.13 -0.03 0.03 0.29 -0.18 0.07 -0.10 -0.08 -0.02 13 6 -0.04 -0.03 0.00 0.02 0.03 -0.04 0.00 0.03 -0.01 14 1 -0.33 0.00 -0.18 0.00 -0.06 0.00 0.00 -0.13 0.00 15 1 -0.36 0.03 -0.12 0.22 0.10 0.25 0.43 -0.01 0.20 16 1 0.13 0.03 0.03 -0.29 -0.18 -0.07 0.10 -0.08 0.02 13 14 15 A A A Frequencies -- 944.5100 1000.6282 1002.3536 Red. masses -- 1.2835 1.6173 1.1734 Frc consts -- 0.6746 0.9541 0.6946 IR Inten -- 0.0270 0.0000 32.5450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.08 0.03 0.09 0.02 0.01 -0.04 -0.03 2 6 0.00 0.02 0.00 -0.10 0.00 -0.01 0.04 0.00 0.04 3 1 0.10 0.16 -0.18 -0.27 0.12 -0.25 0.17 -0.07 0.17 4 1 0.27 -0.28 0.10 -0.09 -0.08 -0.02 -0.24 0.06 -0.05 5 6 0.01 0.00 -0.08 0.03 -0.09 0.02 0.01 0.04 -0.03 6 1 0.00 -0.17 0.00 0.34 0.00 0.17 -0.46 0.00 -0.16 7 1 -0.10 0.16 0.18 -0.27 -0.12 -0.25 0.17 0.07 0.17 8 1 -0.27 -0.28 -0.10 -0.09 0.08 -0.02 -0.24 -0.06 -0.05 9 6 -0.01 0.00 0.08 -0.03 -0.09 -0.02 0.01 -0.04 -0.03 10 6 0.00 0.02 0.00 0.10 0.00 0.01 0.04 0.00 0.04 11 1 0.10 0.16 -0.18 0.27 -0.12 0.25 0.17 -0.07 0.17 12 1 0.27 -0.28 0.10 0.09 0.08 0.02 -0.24 0.06 -0.05 13 6 0.01 0.00 -0.08 -0.03 0.09 -0.02 0.01 0.04 -0.03 14 1 0.00 -0.17 0.00 -0.34 0.00 -0.17 -0.46 0.00 -0.16 15 1 -0.10 0.16 0.18 0.27 0.12 0.25 0.17 0.07 0.17 16 1 -0.27 -0.28 -0.10 0.09 -0.08 0.02 -0.24 -0.06 -0.05 16 17 18 A A A Frequencies -- 1009.6221 1036.9343 1050.5012 Red. masses -- 1.0583 1.0270 1.7011 Frc consts -- 0.6356 0.6506 1.1061 IR Inten -- 0.0000 0.8617 0.1493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.01 -0.01 0.01 -0.03 0.12 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 3 1 0.26 0.17 -0.10 -0.19 -0.12 0.07 0.32 0.30 -0.13 4 1 -0.21 -0.26 -0.02 0.37 0.18 0.08 0.08 -0.05 -0.01 5 6 0.01 0.01 -0.03 -0.01 -0.01 -0.01 -0.03 -0.12 -0.01 6 1 0.00 -0.26 0.00 0.00 0.17 0.00 -0.18 0.00 -0.02 7 1 -0.26 0.17 0.10 0.19 -0.12 -0.07 0.32 -0.30 -0.13 8 1 0.21 -0.26 0.02 -0.37 0.18 -0.08 0.08 0.05 -0.01 9 6 0.01 -0.01 -0.03 0.01 -0.01 0.01 -0.03 0.12 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 11 1 -0.26 -0.17 0.10 -0.19 -0.12 0.07 0.32 0.30 -0.13 12 1 0.21 0.26 0.02 0.37 0.18 0.08 0.08 -0.05 -0.01 13 6 -0.01 -0.01 0.03 -0.01 -0.01 -0.01 -0.03 -0.12 -0.01 14 1 0.00 0.26 0.00 0.00 0.17 0.00 -0.18 0.00 -0.02 15 1 0.26 -0.17 -0.10 0.19 -0.12 -0.07 0.32 -0.30 -0.13 16 1 -0.21 0.26 -0.02 -0.37 0.18 -0.08 0.08 0.05 -0.01 19 20 21 A A A Frequencies -- 1059.1388 1113.2018 1127.1612 Red. masses -- 1.3261 1.1840 1.2350 Frc consts -- 0.8765 0.8644 0.9245 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.00 -0.02 -0.04 0.04 0.07 0.02 0.02 2 6 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.02 0.00 3 1 0.35 0.25 -0.07 -0.10 -0.06 0.02 -0.33 -0.07 -0.09 4 1 0.23 -0.03 0.03 0.41 0.00 0.12 -0.34 -0.06 -0.05 5 6 -0.02 -0.08 0.00 -0.02 0.04 0.04 -0.07 0.02 -0.02 6 1 -0.06 0.00 0.01 0.30 0.00 0.09 0.00 -0.03 0.00 7 1 0.35 -0.25 -0.07 -0.10 0.06 0.02 0.33 -0.07 0.09 8 1 0.23 0.03 0.03 0.41 0.00 0.12 0.34 -0.06 0.05 9 6 0.02 -0.08 0.00 0.02 0.04 -0.04 -0.07 -0.02 -0.02 10 6 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 -0.02 0.00 11 1 -0.35 -0.25 0.07 0.10 0.07 -0.02 0.33 0.07 0.09 12 1 -0.23 0.03 -0.03 -0.41 0.00 -0.12 0.34 0.06 0.05 13 6 0.02 0.08 0.00 0.02 -0.04 -0.04 0.07 -0.02 0.02 14 1 0.06 0.00 -0.01 -0.30 0.00 -0.09 0.00 0.03 0.00 15 1 -0.35 0.25 0.07 0.10 -0.06 -0.02 -0.33 0.07 -0.09 16 1 -0.23 -0.03 -0.03 -0.41 0.00 -0.12 -0.34 0.06 -0.05 22 23 24 A A A Frequencies -- 1153.4004 1286.9677 1287.2732 Red. masses -- 1.4019 1.4206 1.9889 Frc consts -- 1.0988 1.3863 1.9418 IR Inten -- 2.5079 0.8985 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.03 0.00 -0.05 0.06 0.03 0.02 -0.08 2 6 -0.03 0.00 -0.01 0.00 0.09 0.00 -0.07 0.00 0.15 3 1 -0.20 0.06 -0.16 -0.10 -0.08 0.03 -0.11 -0.08 0.05 4 1 -0.40 -0.09 -0.07 -0.16 -0.20 0.03 0.17 0.40 -0.03 5 6 0.07 -0.06 0.03 0.00 -0.05 -0.05 0.03 -0.02 -0.08 6 1 -0.04 0.00 -0.01 0.00 0.56 0.00 -0.05 0.00 0.17 7 1 -0.20 -0.06 -0.16 0.10 -0.08 -0.03 -0.11 0.08 0.05 8 1 -0.40 0.09 -0.07 0.16 -0.20 -0.03 0.18 -0.40 -0.03 9 6 0.07 0.06 0.03 0.00 -0.05 0.05 -0.03 -0.02 0.08 10 6 -0.03 0.00 -0.01 0.00 0.09 0.00 0.07 0.00 -0.15 11 1 -0.20 0.06 -0.16 -0.10 -0.08 0.03 0.11 0.08 -0.05 12 1 -0.40 -0.09 -0.07 -0.16 -0.20 0.03 -0.18 -0.40 0.03 13 6 0.07 -0.06 0.03 0.00 -0.05 -0.06 -0.03 0.02 0.08 14 1 -0.04 0.00 -0.01 0.00 0.56 0.00 0.05 0.00 -0.17 15 1 -0.20 -0.06 -0.16 0.10 -0.08 -0.03 0.11 -0.08 -0.05 16 1 -0.40 0.09 -0.07 0.16 -0.20 -0.03 -0.17 0.40 0.03 25 26 27 A A A Frequencies -- 1310.1646 1323.7769 1467.1391 Red. masses -- 2.0758 1.2792 1.4128 Frc consts -- 2.0993 1.3207 1.7917 IR Inten -- 1.0335 0.0000 2.2899 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.08 -0.03 -0.04 0.05 0.02 -0.01 -0.02 2 6 -0.08 0.00 0.15 0.00 0.06 0.00 0.00 0.13 0.00 3 1 -0.20 -0.07 -0.01 0.04 -0.02 0.05 -0.11 -0.20 0.24 4 1 0.11 0.39 -0.05 -0.07 -0.19 0.04 0.02 -0.18 -0.02 5 6 0.05 -0.03 -0.08 0.03 -0.04 -0.05 -0.02 -0.01 0.02 6 1 -0.05 0.00 0.17 0.00 0.63 0.00 0.00 -0.45 0.00 7 1 -0.20 0.07 -0.01 -0.04 -0.02 -0.05 0.11 -0.20 -0.24 8 1 0.11 -0.39 -0.05 0.07 -0.19 -0.04 -0.02 -0.18 0.02 9 6 0.05 0.03 -0.08 0.03 0.04 -0.05 0.02 -0.01 -0.02 10 6 -0.08 0.00 0.15 0.00 -0.06 0.00 0.00 0.13 0.00 11 1 -0.20 -0.07 -0.01 -0.04 0.02 -0.05 -0.11 -0.20 0.24 12 1 0.11 0.39 -0.05 0.07 0.19 -0.04 0.02 -0.18 -0.02 13 6 0.05 -0.03 -0.08 -0.03 0.04 0.05 -0.02 -0.01 0.02 14 1 -0.05 0.00 0.17 0.00 -0.63 0.00 0.00 -0.45 0.00 15 1 -0.20 0.07 -0.01 0.04 0.02 0.05 0.11 -0.20 -0.24 16 1 0.11 -0.39 -0.05 -0.07 0.19 0.04 -0.02 -0.18 0.02 28 29 30 A A A Frequencies -- 1493.3141 1560.3960 1560.6218 Red. masses -- 1.2201 1.2425 1.2284 Frc consts -- 1.6030 1.7824 1.7628 IR Inten -- 0.0000 7.9010 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.01 -0.06 0.03 0.01 0.06 -0.03 2 6 0.00 -0.09 0.00 0.02 0.00 -0.02 -0.02 0.00 0.02 3 1 0.07 0.19 -0.30 0.07 0.15 -0.32 -0.06 -0.15 0.33 4 1 -0.08 0.27 0.01 -0.08 0.32 0.05 0.08 -0.32 -0.05 5 6 -0.01 0.00 -0.02 -0.01 0.06 0.03 0.01 -0.06 -0.03 6 1 0.00 0.26 0.00 0.01 0.00 -0.03 -0.02 0.00 0.03 7 1 -0.07 0.19 0.30 0.07 -0.15 -0.32 -0.06 0.15 0.33 8 1 0.08 0.27 -0.01 -0.08 -0.32 0.05 0.08 0.32 -0.05 9 6 -0.01 0.00 -0.02 -0.01 -0.06 0.03 -0.01 -0.06 0.03 10 6 0.00 0.09 0.00 0.02 0.00 -0.02 0.02 0.00 -0.02 11 1 -0.07 -0.19 0.30 0.07 0.15 -0.32 0.06 0.15 -0.33 12 1 0.08 -0.27 -0.01 -0.08 0.32 0.05 -0.08 0.32 0.05 13 6 0.01 0.00 0.02 -0.01 0.06 0.03 -0.01 0.06 0.03 14 1 0.00 -0.26 0.00 0.01 0.00 -0.03 0.02 0.00 -0.03 15 1 0.07 -0.19 -0.30 0.07 -0.15 -0.32 0.06 -0.15 -0.33 16 1 -0.08 -0.27 0.01 -0.08 -0.32 0.05 -0.08 -0.32 0.05 31 32 33 A A A Frequencies -- 1563.7765 1617.6296 3136.8728 Red. masses -- 1.6193 3.0144 1.0595 Frc consts -- 2.3331 4.6474 6.1424 IR Inten -- 0.3854 0.0000 27.8458 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 0.03 -0.01 2 6 0.00 0.11 0.00 0.00 -0.23 0.00 0.01 0.00 -0.02 3 1 -0.01 0.07 -0.28 -0.03 0.00 0.21 0.12 -0.33 -0.17 4 1 -0.11 0.34 0.04 0.04 -0.31 -0.07 -0.05 -0.01 0.31 5 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 -0.02 -0.01 6 1 0.00 -0.22 0.00 0.00 0.33 0.00 -0.11 0.00 0.27 7 1 0.01 0.07 0.28 0.03 0.00 -0.21 0.10 0.27 -0.14 8 1 0.11 0.34 -0.04 -0.04 -0.31 0.07 -0.04 0.01 0.24 9 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 0.02 -0.01 10 6 0.00 0.11 0.00 0.00 0.23 0.00 0.01 0.00 -0.02 11 1 -0.01 0.07 -0.28 0.03 0.00 -0.21 0.10 -0.27 -0.14 12 1 -0.11 0.34 0.04 -0.04 0.31 0.07 -0.04 -0.01 0.24 13 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.01 14 1 0.00 -0.22 0.00 0.00 -0.33 0.00 -0.11 0.00 0.27 15 1 0.01 0.07 0.28 -0.03 0.00 0.21 0.12 0.33 -0.17 16 1 0.11 0.34 -0.04 0.04 0.31 -0.07 -0.05 0.01 0.31 34 35 36 A A A Frequencies -- 3136.9576 3139.8660 3140.8515 Red. masses -- 1.0584 1.0624 1.0571 Frc consts -- 6.1366 6.1712 6.1441 IR Inten -- 0.2615 0.0031 49.6005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.00 -0.03 0.01 0.00 -0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 3 1 0.10 -0.27 -0.14 -0.10 0.28 0.14 -0.11 0.29 0.15 4 1 -0.05 -0.02 0.32 0.05 0.01 -0.26 0.06 0.02 -0.35 5 6 0.00 0.03 0.02 0.00 0.02 0.01 0.00 -0.03 -0.02 6 1 0.01 0.00 -0.03 0.15 0.00 -0.36 0.00 0.00 0.00 7 1 -0.12 -0.33 0.17 -0.10 -0.27 0.14 0.11 0.29 -0.16 8 1 0.06 -0.02 -0.37 0.05 -0.01 -0.25 -0.06 0.02 0.36 9 6 0.00 -0.03 0.02 0.00 0.02 -0.01 0.00 -0.03 0.02 10 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 11 1 -0.12 0.33 0.17 0.10 -0.27 -0.14 -0.11 0.29 0.16 12 1 0.06 0.02 -0.37 -0.05 -0.01 0.25 0.06 0.02 -0.36 13 6 0.00 -0.03 -0.02 0.00 -0.03 -0.01 0.00 -0.03 -0.02 14 1 0.01 0.00 -0.03 -0.15 0.00 0.36 0.00 0.00 0.00 15 1 0.10 0.27 -0.14 0.10 0.28 -0.14 0.11 0.29 -0.15 16 1 -0.05 0.02 0.31 -0.05 0.01 0.26 -0.06 0.02 0.35 37 38 39 A A A Frequencies -- 3149.9950 3151.8089 3214.4872 Red. masses -- 1.0871 1.0835 1.1139 Frc consts -- 6.3552 6.3416 6.7813 IR Inten -- 23.6728 0.0000 12.8179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 3 1 -0.02 0.07 0.04 -0.04 0.11 0.06 -0.11 0.31 0.15 4 1 0.04 0.01 -0.22 0.04 0.02 -0.26 -0.05 -0.03 0.34 5 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 6 1 -0.23 0.00 0.57 -0.21 0.00 0.52 0.00 0.00 0.00 7 1 -0.02 -0.07 0.04 -0.04 -0.11 0.06 0.11 0.31 -0.15 8 1 0.04 -0.01 -0.22 0.04 -0.02 -0.26 0.05 -0.03 -0.34 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 11 1 -0.02 0.07 0.04 0.04 -0.11 -0.06 -0.11 0.31 0.15 12 1 0.04 0.01 -0.22 -0.04 -0.02 0.26 -0.05 -0.03 0.34 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 14 1 -0.23 0.00 0.57 0.21 0.00 -0.52 0.00 0.00 0.00 15 1 -0.02 -0.07 0.04 0.04 0.11 -0.06 0.11 0.31 -0.15 16 1 0.04 -0.01 -0.22 -0.04 0.02 0.26 0.05 -0.03 -0.34 40 41 42 A A A Frequencies -- 3218.8935 3219.0204 3222.4257 Red. masses -- 1.1139 1.1132 1.1120 Frc consts -- 6.7999 6.7964 6.8036 IR Inten -- 0.0002 0.0006 64.0961 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 -0.11 0.31 0.15 0.10 -0.29 -0.14 0.10 -0.29 -0.14 4 1 -0.06 -0.03 0.34 0.05 0.03 -0.34 0.05 0.03 -0.34 5 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 6 1 -0.05 0.00 0.14 0.00 0.00 0.00 0.06 0.00 -0.15 7 1 -0.10 -0.30 0.14 -0.11 -0.30 0.15 0.10 0.29 -0.14 8 1 -0.05 0.03 0.32 -0.05 0.03 0.36 0.05 -0.03 -0.34 9 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 0.11 -0.31 -0.15 -0.10 0.29 0.14 0.10 -0.29 -0.14 12 1 0.06 0.03 -0.34 -0.05 -0.03 0.34 0.05 0.03 -0.34 13 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 14 1 0.05 0.00 -0.14 0.00 0.00 0.00 0.06 0.00 -0.15 15 1 0.10 0.30 -0.14 0.11 0.31 -0.15 0.10 0.29 -0.14 16 1 0.05 -0.03 -0.32 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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.25854 457.74836 750.62887 X 0.99990 -0.00003 -0.01417 Y 0.00003 1.00000 0.00000 Z 0.01417 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21478 0.18922 0.11539 Rotational constants (GHZ): 4.47539 3.94265 2.40431 1 imaginary frequencies ignored. Zero-point vibrational energy 374933.0 (Joules/Mol) 89.61113 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 276.87 374.87 548.79 550.78 646.42 (Kelvin) 701.89 736.93 1138.41 1163.75 1196.03 1275.20 1358.94 1439.68 1442.16 1452.62 1491.92 1511.44 1523.86 1601.65 1621.73 1659.48 1851.66 1852.10 1885.03 1904.62 2110.88 2148.54 2245.06 2245.38 2249.92 2327.41 4513.25 4513.38 4517.56 4518.98 4532.13 4534.74 4624.92 4631.26 4631.45 4636.35 Zero-point correction= 0.142804 (Hartree/Particle) Thermal correction to Energy= 0.148714 Thermal correction to Enthalpy= 0.149658 Thermal correction to Gibbs Free Energy= 0.113880 Sum of electronic and zero-point Energies= -234.362663 Sum of electronic and thermal Energies= -234.356753 Sum of electronic and thermal Enthalpies= -234.355809 Sum of electronic and thermal Free Energies= -234.391587 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.319 23.142 75.301 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.430 Vibrational 91.542 17.181 9.742 Vibration 1 0.634 1.850 2.204 Vibration 2 0.669 1.745 1.658 Vibration 3 0.751 1.510 1.034 Vibration 4 0.752 1.507 1.028 Vibration 5 0.808 1.362 0.798 Vibration 6 0.844 1.277 0.689 Vibration 7 0.867 1.223 0.628 Q Log10(Q) Ln(Q) Total Bot 0.415725D-52 -52.381194 -120.612156 Total V=0 0.201440D+14 13.304146 30.633927 Vib (Bot) 0.106744D-64 -64.971655 -149.602765 Vib (Bot) 1 0.103911D+01 0.016663 0.038367 Vib (Bot) 2 0.745267D+00 -0.127688 -0.294013 Vib (Bot) 3 0.473550D+00 -0.324634 -0.747497 Vib (Bot) 4 0.471384D+00 -0.326625 -0.752082 Vib (Bot) 5 0.381913D+00 -0.418035 -0.962562 Vib (Bot) 6 0.340521D+00 -0.467857 -1.077280 Vib (Bot) 7 0.317392D+00 -0.498405 -1.147619 Vib (V=0) 0.517230D+01 0.713684 1.643318 Vib (V=0) 1 0.165315D+01 0.218312 0.502683 Vib (V=0) 2 0.139745D+01 0.145337 0.334652 Vib (V=0) 3 0.118866D+01 0.075057 0.172825 Vib (V=0) 4 0.118717D+01 0.074513 0.171573 Vib (V=0) 5 0.112917D+01 0.052760 0.121485 Vib (V=0) 6 0.110494D+01 0.043339 0.099792 Vib (V=0) 7 0.109223D+01 0.038314 0.088222 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.133249D+06 5.124664 11.799975 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032088 -0.000011245 0.000057926 2 6 0.000103507 -0.000000339 -0.000123467 3 1 0.000031857 0.000010389 -0.000004831 4 1 0.000017848 0.000000668 0.000000081 5 6 0.000032276 0.000010926 0.000055162 6 1 0.000000503 0.000000390 -0.000011423 7 1 0.000033386 -0.000011340 -0.000005047 8 1 0.000018517 -0.000000991 -0.000002596 9 6 -0.000031836 0.000010943 -0.000055845 10 6 -0.000102439 -0.000001767 0.000124419 11 1 -0.000033788 -0.000011917 0.000005189 12 1 -0.000018215 -0.000001115 0.000001576 13 6 -0.000030669 -0.000007529 -0.000059143 14 1 -0.000002130 0.000000158 0.000012454 15 1 -0.000033106 0.000011763 0.000005394 16 1 -0.000017799 0.000001007 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124419 RMS 0.000039791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033999 RMS 0.000012079 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 --- -0.01925 0.00395 0.00615 0.00618 0.00690 Eigenvalues --- 0.01443 0.01492 0.01739 0.01776 0.01902 Eigenvalues --- 0.02051 0.02238 0.02297 0.02339 0.02453 Eigenvalues --- 0.04128 0.05854 0.06709 0.07532 0.07894 Eigenvalues --- 0.08986 0.09008 0.09307 0.09472 0.11503 Eigenvalues --- 0.11657 0.12080 0.13896 0.26180 0.26344 Eigenvalues --- 0.28123 0.28979 0.29252 0.29960 0.30696 Eigenvalues --- 0.33228 0.34818 0.35163 0.35188 0.39528 Eigenvalues --- 0.46353 0.48508 Eigenvectors required to have negative eigenvalues: R4 R13 R16 R9 R14 1 0.36178 -0.36177 -0.23289 0.23289 -0.23288 R5 R6 R10 R15 R17 1 0.23288 0.13544 0.13543 -0.13542 -0.13541 Angle between quadratic step and forces= 42.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066185 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65899 -0.00001 0.00000 -0.00019 -0.00019 2.65879 R2 2.05725 0.00000 0.00000 0.00003 0.00003 2.05728 R3 2.05559 -0.00001 0.00000 -0.00004 -0.00004 2.05556 R4 3.84171 0.00003 0.00000 0.00355 0.00355 3.84525 R5 4.70535 0.00003 0.00000 0.00344 0.00344 4.70879 R6 4.54919 0.00002 0.00000 0.00206 0.00206 4.55125 R7 2.65898 0.00000 0.00000 -0.00018 -0.00018 2.65879 R8 2.06020 0.00000 0.00000 0.00002 0.00002 2.06022 R9 4.70541 0.00003 0.00000 0.00338 0.00338 4.70879 R10 4.54916 0.00002 0.00000 0.00209 0.00209 4.55125 R11 2.05725 0.00000 0.00000 0.00003 0.00003 2.05728 R12 2.05559 -0.00001 0.00000 -0.00003 -0.00003 2.05556 R13 3.84173 0.00003 0.00000 0.00353 0.00353 3.84525 R14 4.70536 0.00003 0.00000 0.00343 0.00343 4.70879 R15 4.54914 0.00002 0.00000 0.00211 0.00211 4.55125 R16 4.70540 0.00003 0.00000 0.00340 0.00340 4.70879 R17 4.54909 0.00002 0.00000 0.00216 0.00216 4.55125 R18 2.65898 -0.00001 0.00000 -0.00018 -0.00018 2.65879 R19 2.05725 0.00000 0.00000 0.00003 0.00003 2.05728 R20 2.05559 -0.00001 0.00000 -0.00003 -0.00003 2.05556 R21 2.65898 0.00000 0.00000 -0.00019 -0.00019 2.65879 R22 2.06020 -0.00001 0.00000 0.00002 0.00002 2.06022 R23 2.05725 0.00000 0.00000 0.00003 0.00003 2.05728 R24 2.05559 -0.00001 0.00000 -0.00003 -0.00003 2.05556 A1 2.07514 0.00000 0.00000 0.00001 0.00001 2.07515 A2 2.07171 -0.00001 0.00000 0.00014 0.00014 2.07185 A3 1.79070 0.00001 0.00000 0.00000 0.00000 1.79070 A4 2.23289 0.00001 0.00000 -0.00037 -0.00037 2.23252 A5 1.59726 0.00001 0.00000 0.00038 0.00038 1.59764 A6 1.97647 0.00000 0.00000 0.00014 0.00014 1.97662 A7 1.53638 0.00000 0.00000 0.00052 0.00052 1.53690 A8 1.50271 0.00000 0.00000 -0.00003 -0.00003 1.50267 A9 1.43009 0.00000 0.00000 -0.00061 -0.00061 1.42949 A10 2.13909 -0.00001 0.00000 -0.00086 -0.00086 2.13823 A11 0.75970 -0.00001 0.00000 -0.00045 -0.00045 0.75925 A12 2.11048 0.00000 0.00000 0.00062 0.00062 2.11110 A13 2.05515 0.00000 0.00000 -0.00025 -0.00025 2.05490 A14 2.05515 0.00000 0.00000 -0.00025 -0.00025 2.05490 A15 2.07514 0.00000 0.00000 0.00000 0.00000 2.07515 A16 2.07172 -0.00001 0.00000 0.00014 0.00014 2.07186 A17 1.79074 0.00001 0.00000 -0.00003 -0.00003 1.79070 A18 2.23292 0.00001 0.00000 -0.00040 -0.00040 2.23252 A19 1.59735 0.00001 0.00000 0.00029 0.00029 1.59764 A20 1.97648 0.00000 0.00000 0.00014 0.00014 1.97662 A21 1.53641 0.00000 0.00000 0.00049 0.00049 1.53690 A22 1.50264 0.00000 0.00000 0.00003 0.00003 1.50267 A23 1.43000 0.00000 0.00000 -0.00052 -0.00052 1.42948 A24 2.13904 -0.00001 0.00000 -0.00081 -0.00081 2.13823 A25 0.75970 -0.00001 0.00000 -0.00046 -0.00046 0.75925 A26 1.79072 0.00001 0.00000 -0.00002 -0.00002 1.79070 A27 0.75970 -0.00001 0.00000 -0.00045 -0.00045 0.75925 A28 2.23290 0.00001 0.00000 -0.00038 -0.00038 2.23252 A29 1.53639 0.00000 0.00000 0.00051 0.00051 1.53690 A30 1.43004 0.00000 0.00000 -0.00055 -0.00055 1.42949 A31 1.59733 0.00001 0.00000 0.00031 0.00031 1.59764 A32 1.50261 0.00000 0.00000 0.00006 0.00006 1.50267 A33 2.13907 -0.00001 0.00000 -0.00085 -0.00085 2.13823 A34 2.07515 0.00000 0.00000 0.00000 0.00000 2.07515 A35 2.07171 -0.00001 0.00000 0.00014 0.00014 2.07185 A36 1.97649 0.00000 0.00000 0.00013 0.00013 1.97662 A37 2.11046 0.00000 0.00000 0.00064 0.00064 2.11110 A38 2.05515 0.00000 0.00000 -0.00025 -0.00025 2.05490 A39 2.05515 0.00000 0.00000 -0.00025 -0.00025 2.05490 A40 1.79070 0.00001 0.00000 0.00001 0.00001 1.79070 A41 0.75969 -0.00001 0.00000 -0.00045 -0.00045 0.75925 A42 2.23287 0.00001 0.00000 -0.00035 -0.00035 2.23252 A43 1.53635 0.00000 0.00000 0.00055 0.00055 1.53690 A44 1.43012 0.00000 0.00000 -0.00064 -0.00064 1.42948 A45 1.59725 0.00001 0.00000 0.00039 0.00039 1.59764 A46 1.50267 0.00001 0.00000 0.00001 0.00001 1.50267 A47 2.13911 -0.00001 0.00000 -0.00089 -0.00089 2.13823 A48 2.07514 0.00000 0.00000 0.00000 0.00000 2.07515 A49 2.07171 -0.00001 0.00000 0.00014 0.00014 2.07186 A50 1.97648 0.00000 0.00000 0.00013 0.00013 1.97662 D1 3.10076 -0.00001 0.00000 -0.00018 -0.00018 3.10058 D2 0.33962 0.00001 0.00000 -0.00048 -0.00048 0.33914 D3 -0.65701 -0.00002 0.00000 0.00037 0.00037 -0.65664 D4 2.86504 0.00000 0.00000 0.00007 0.00007 2.86511 D5 1.16533 -0.00002 0.00000 -0.00031 -0.00031 1.16502 D6 -1.59581 0.00000 0.00000 -0.00060 -0.00060 -1.59641 D7 1.13974 -0.00002 0.00000 -0.00066 -0.00066 1.13908 D8 -1.62140 0.00000 0.00000 -0.00096 -0.00096 -1.62236 D9 1.59313 -0.00002 0.00000 -0.00035 -0.00035 1.59278 D10 -1.16801 0.00000 0.00000 -0.00065 -0.00065 -1.16865 D11 -0.94043 0.00001 0.00000 0.00077 0.00077 -0.93967 D12 -3.10069 0.00001 0.00000 0.00012 0.00012 -3.10057 D13 0.65705 0.00002 0.00000 -0.00041 -0.00041 0.65664 D14 -1.16526 0.00002 0.00000 0.00024 0.00024 -1.16502 D15 -1.13960 0.00002 0.00000 0.00052 0.00052 -1.13908 D16 -1.59310 0.00002 0.00000 0.00032 0.00032 -1.59278 D17 -0.33956 -0.00001 0.00000 0.00042 0.00042 -0.33914 D18 -2.86500 0.00000 0.00000 -0.00011 -0.00011 -2.86511 D19 1.59587 0.00000 0.00000 0.00054 0.00054 1.59641 D20 1.62154 0.00000 0.00000 0.00082 0.00082 1.62236 D21 1.16804 0.00000 0.00000 0.00061 0.00061 1.16865 D22 0.94028 -0.00001 0.00000 -0.00062 -0.00062 0.93967 D23 -1.16530 0.00002 0.00000 0.00028 0.00028 -1.16502 D24 1.59579 0.00000 0.00000 0.00062 0.00062 1.59641 D25 -1.13965 0.00002 0.00000 0.00057 0.00057 -1.13908 D26 1.62145 0.00000 0.00000 0.00090 0.00090 1.62236 D27 -1.59314 0.00002 0.00000 0.00036 0.00036 -1.59278 D28 1.16796 0.00000 0.00000 0.00070 0.00070 1.16865 D29 -3.10070 0.00001 0.00000 0.00013 0.00013 -3.10058 D30 -0.33960 -0.00001 0.00000 0.00046 0.00046 -0.33914 D31 0.65703 0.00002 0.00000 -0.00039 -0.00039 0.65664 D32 -2.86506 0.00000 0.00000 -0.00006 -0.00006 -2.86511 D33 1.16538 -0.00002 0.00000 -0.00035 -0.00035 1.16502 D34 1.13979 -0.00002 0.00000 -0.00072 -0.00072 1.13908 D35 1.59318 -0.00002 0.00000 -0.00040 -0.00040 1.59278 D36 3.10075 -0.00001 0.00000 -0.00018 -0.00018 3.10058 D37 -0.65699 -0.00002 0.00000 0.00035 0.00035 -0.65664 D38 -1.59572 0.00000 0.00000 -0.00069 -0.00069 -1.59641 D39 -1.62131 0.00000 0.00000 -0.00105 -0.00105 -1.62236 D40 -1.16792 0.00000 0.00000 -0.00073 -0.00073 -1.16865 D41 0.33966 0.00001 0.00000 -0.00051 -0.00051 0.33914 D42 2.86510 0.00000 0.00000 0.00002 0.00002 2.86511 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 2 minutes 45.1 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 7 16:31:31 2012.