Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/CopeRNX/chair and boat/new/Gau-3144.inp" -scrdir="/Users/yf1411/Documents/Physical/CopeRNX/chair and boat/new/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 3169. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 9-Feb-2014 ****************************************** %chk=IRC_YF_CHAIR_631gd.chk ------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=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=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.978 -1.20536 0.25661 H 0.82407 -1.2774 1.31728 H 1.30289 -2.1245 -0.19881 C 1.41248 0.0012 -0.2776 H 1.8045 0.00161 -1.27949 C 0.97599 1.20695 0.25687 H 1.29892 2.12689 -0.19834 H 0.82154 1.2785 1.31752 C -0.97594 -1.20702 -0.25661 H -0.82194 -1.27871 -1.31725 H -1.29893 -2.12682 0.19877 C -1.41244 -0.00114 0.27758 H -1.80449 -0.00136 1.27945 C -0.97809 1.20535 -0.25686 H -1.30277 2.12467 0.19838 H -0.82379 1.27726 -1.3175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0202 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3921 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.457 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.3921 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.4573 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(6,14) 2.0205 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.4573 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.3922 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.4571 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.3922 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8221 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8659 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 122.6682 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 82.2586 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.9934 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 85.5565 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 87.1044 calculate D2E/DX2 analytically ! ! A8 A(4,1,9) 101.86 calculate D2E/DX2 analytically ! ! A9 A(4,1,10) 90.5133 calculate D2E/DX2 analytically ! ! A10 A(4,1,11) 127.3372 calculate D2E/DX2 analytically ! ! A11 A(10,1,11) 43.5903 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 118.1902 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 120.5035 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 118.1911 calculate D2E/DX2 analytically ! ! A15 A(4,6,7) 119.0112 calculate D2E/DX2 analytically ! ! A16 A(4,6,8) 118.8708 calculate D2E/DX2 analytically ! ! A17 A(4,6,14) 101.8509 calculate D2E/DX2 analytically ! ! A18 A(4,6,15) 127.3255 calculate D2E/DX2 analytically ! ! A19 A(4,6,16) 90.4986 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.8231 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 87.0735 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 85.5405 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 82.2585 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 122.6615 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 43.5879 calculate D2E/DX2 analytically ! ! A26 A(1,9,12) 101.8583 calculate D2E/DX2 analytically ! ! A27 A(2,9,3) 43.5893 calculate D2E/DX2 analytically ! ! A28 A(2,9,10) 122.672 calculate D2E/DX2 analytically ! ! A29 A(2,9,11) 85.542 calculate D2E/DX2 analytically ! ! A30 A(2,9,12) 90.5141 calculate D2E/DX2 analytically ! ! A31 A(3,9,10) 82.2616 calculate D2E/DX2 analytically ! ! A32 A(3,9,11) 87.0912 calculate D2E/DX2 analytically ! ! A33 A(3,9,12) 127.3315 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 113.8212 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 118.8587 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 119.0099 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 118.1898 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 120.5091 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 118.188 calculate D2E/DX2 analytically ! ! A40 A(6,14,12) 101.8444 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 43.5907 calculate D2E/DX2 analytically ! ! A42 A(7,14,12) 127.3223 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 87.0837 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 82.2588 calculate D2E/DX2 analytically ! ! A45 A(8,14,12) 90.4915 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 85.5515 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 122.6637 calculate D2E/DX2 analytically ! ! A48 A(12,14,15) 119.0055 calculate D2E/DX2 analytically ! ! A49 A(12,14,16) 118.8741 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.8215 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.4736 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8332 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0897 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7829 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -91.246 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 68.4472 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) -67.114 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,6) 92.5792 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -92.4028 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) 67.2904 calculate D2E/DX2 analytically ! ! D11 D(4,1,9,12) -54.9545 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,7) -177.7629 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,8) 35.8095 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,14) -68.4572 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,15) -67.3098 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,16) -92.5865 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) -18.0699 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,8) -164.4975 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,14) 91.2358 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,15) 92.3833 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,16) 67.1066 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 54.9798 calculate D2E/DX2 analytically ! ! D23 D(1,9,12,13) -91.2494 calculate D2E/DX2 analytically ! ! D24 D(1,9,12,14) 68.4497 calculate D2E/DX2 analytically ! ! D25 D(2,9,12,13) -67.1148 calculate D2E/DX2 analytically ! ! D26 D(2,9,12,14) 92.5843 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,13) -92.4121 calculate D2E/DX2 analytically ! ! D28 D(3,9,12,14) 67.2871 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 164.4708 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -35.8301 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) 18.072 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) 177.7712 calculate D2E/DX2 analytically ! ! D33 D(9,12,14,6) -68.4572 calculate D2E/DX2 analytically ! ! D34 D(9,12,14,7) -67.3116 calculate D2E/DX2 analytically ! ! D35 D(9,12,14,8) -92.5865 calculate D2E/DX2 analytically ! ! D36 D(9,12,14,15) -177.7718 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,16) 35.8085 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,6) 91.2424 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,7) 92.3879 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,8) 67.113 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -18.0723 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -164.4919 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 0.977999 -1.205356 0.256610 2 1 0 0.824071 -1.277400 1.317279 3 1 0 1.302886 -2.124496 -0.198811 4 6 0 1.412483 0.001196 -0.277599 5 1 0 1.804495 0.001614 -1.279487 6 6 0 0.975989 1.206948 0.256867 7 1 0 1.298917 2.126888 -0.198343 8 1 0 0.821542 1.278498 1.317521 9 6 0 -0.975939 -1.207020 -0.256607 10 1 0 -0.821938 -1.278707 -1.317254 11 1 0 -1.298932 -2.126821 0.198771 12 6 0 -1.412439 -0.001143 0.277583 13 1 0 -1.804488 -0.001363 1.279454 14 6 0 -0.978090 1.205352 -0.256856 15 1 0 -1.302773 2.124665 0.198383 16 1 0 -0.823793 1.277255 -1.317497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074199 0.000000 3 H 1.076001 1.801489 0.000000 4 C 1.389217 2.127128 2.129973 0.000000 5 H 2.121195 3.056191 2.437174 1.075850 0.000000 6 C 2.412305 2.705464 3.378317 1.389251 2.121235 7 H 3.378435 3.756563 4.251386 2.130198 2.437472 8 H 2.705465 2.555899 3.756504 2.127233 3.056318 9 C 2.020215 2.392092 2.457264 2.676712 3.199671 10 H 2.392112 3.106463 2.545810 2.776990 2.922122 11 H 2.457002 2.545529 2.632021 3.479534 4.043110 12 C 2.676707 2.777009 3.479737 2.878961 3.573953 13 H 3.199694 2.922161 4.043357 3.573979 4.424132 14 C 3.146656 3.448151 4.036596 2.676801 3.199615 15 H 4.036626 4.165266 5.000259 3.479697 4.043088 16 H 3.447843 4.022905 4.164869 2.776805 2.921746 6 7 8 9 10 6 C 0.000000 7 H 1.076006 0.000000 8 H 1.074225 1.801526 0.000000 9 C 3.146573 4.036497 3.447697 0.000000 10 H 3.448025 4.165101 4.022731 1.074164 0.000000 11 H 4.036416 5.000056 4.164638 1.075977 1.801431 12 C 2.676659 3.479436 2.776621 1.389255 2.127056 13 H 3.199492 4.042828 2.921562 2.121223 3.056126 14 C 2.020480 2.457115 2.392214 2.412373 2.705435 15 H 2.457312 2.631765 2.545817 3.378455 3.756501 16 H 2.392233 2.545639 3.106517 2.705598 2.555963 11 12 13 14 15 11 H 0.000000 12 C 2.130165 0.000000 13 H 2.437424 1.075848 0.000000 14 C 3.378448 1.389214 2.121166 0.000000 15 H 4.251488 2.130108 2.437299 1.076010 0.000000 16 H 3.756669 2.127225 3.056269 1.074215 1.801504 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 -0.977998 1.205356 0.256610 2 1 0 -0.824070 1.277400 1.317279 3 1 0 -1.302885 2.124497 -0.198811 4 6 0 -1.412483 -0.001195 -0.277599 5 1 0 -1.804495 -0.001613 -1.279487 6 6 0 -0.975989 -1.206948 0.256867 7 1 0 -1.298918 -2.126887 -0.198343 8 1 0 -0.821543 -1.278498 1.317521 9 6 0 0.975940 1.207019 -0.256607 10 1 0 0.821939 1.278706 -1.317254 11 1 0 1.298933 2.126820 0.198771 12 6 0 1.412439 0.001142 0.277583 13 1 0 1.804488 0.001362 1.279454 14 6 0 0.978090 -1.205353 -0.256856 15 1 0 1.302772 -2.124666 0.198383 16 1 0 0.823792 -1.277256 -1.317497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908997 4.0339298 2.4717204 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7645915993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554463989 A.U. after 13 cycles Convg = 0.3865D-08 -V/T = 2.0088 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 1.67D-02 5.02D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 9.35D-05 1.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.59D-07 8.06D-05. 14 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.02D-10 1.67D-06. Inverted reduced A of dimension 194 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18064 -10.18062 -10.18062 -10.18061 -10.16427 Alpha occ. eigenvalues -- -10.16426 -0.80948 -0.75413 -0.69868 -0.63359 Alpha occ. eigenvalues -- -0.55680 -0.54559 -0.47460 -0.45426 -0.43562 Alpha occ. eigenvalues -- -0.40537 -0.37429 -0.36278 -0.35923 -0.35146 Alpha occ. eigenvalues -- -0.33793 -0.25146 -0.19862 Alpha virt. eigenvalues -- 0.00314 0.05043 0.11105 0.11488 0.13351 Alpha virt. eigenvalues -- 0.14418 0.15287 0.15850 0.19328 0.19531 Alpha virt. eigenvalues -- 0.20366 0.20559 0.22948 0.31506 0.32011 Alpha virt. eigenvalues -- 0.36213 0.36528 0.50414 0.50718 0.51345 Alpha virt. eigenvalues -- 0.52544 0.57459 0.57529 0.60768 0.63211 Alpha virt. eigenvalues -- 0.63414 0.65710 0.67292 0.73334 0.75333 Alpha virt. eigenvalues -- 0.80036 0.81750 0.82568 0.85337 0.87112 Alpha virt. eigenvalues -- 0.87621 0.88491 0.91303 0.95032 0.95387 Alpha virt. eigenvalues -- 0.96033 0.97171 0.99105 1.07665 1.17188 Alpha virt. eigenvalues -- 1.18938 1.22732 1.23593 1.37997 1.39786 Alpha virt. eigenvalues -- 1.41915 1.54307 1.56236 1.56329 1.73336 Alpha virt. eigenvalues -- 1.74434 1.74771 1.79723 1.81805 1.90173 Alpha virt. eigenvalues -- 1.99388 2.02597 2.04836 2.07422 2.08764 Alpha virt. eigenvalues -- 2.10253 2.24500 2.27068 2.27317 2.27768 Alpha virt. eigenvalues -- 2.30199 2.31004 2.33059 2.50897 2.54262 Alpha virt. eigenvalues -- 2.60303 2.60524 2.77898 2.81350 2.86802 Alpha virt. eigenvalues -- 2.89758 4.17404 4.27041 4.28240 4.41853 Alpha virt. eigenvalues -- 4.42271 4.51022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088230 0.377047 0.362204 0.566648 -0.054922 -0.046243 2 H 0.377047 0.571804 -0.042434 -0.033461 0.006001 -0.009279 3 H 0.362204 -0.042434 0.574640 -0.028278 -0.007562 0.005827 4 C 0.566648 -0.033461 -0.028278 4.786353 0.379950 0.566736 5 H -0.054922 0.006001 -0.007562 0.379950 0.617840 -0.054912 6 C -0.046243 -0.009279 0.005827 0.566736 -0.054912 5.088283 7 H 0.005826 -0.000096 -0.000231 -0.028270 -0.007558 0.362198 8 H -0.009277 0.005324 -0.000096 -0.033458 0.005999 0.377044 9 C 0.137440 -0.020645 -0.008704 -0.038336 -0.001121 -0.023398 10 H -0.020636 0.002260 -0.002028 -0.006983 0.001550 -0.000205 11 H -0.008710 -0.002029 -0.000771 0.001939 -0.000045 0.000595 12 C -0.038329 -0.006985 0.001939 -0.052453 -0.000374 -0.038330 13 H -0.001120 0.001550 -0.000045 -0.000374 0.000027 -0.001125 14 C -0.023388 -0.000205 0.000595 -0.038318 -0.001124 0.137298 15 H 0.000595 -0.000044 -0.000002 0.001937 -0.000045 -0.008693 16 H -0.000205 0.000080 -0.000044 -0.006984 0.001551 -0.020633 7 8 9 10 11 12 1 C 0.005826 -0.009277 0.137440 -0.020636 -0.008710 -0.038329 2 H -0.000096 0.005324 -0.020645 0.002260 -0.002029 -0.006985 3 H -0.000231 -0.000096 -0.008704 -0.002028 -0.000771 0.001939 4 C -0.028270 -0.033458 -0.038336 -0.006983 0.001939 -0.052453 5 H -0.007558 0.005999 -0.001121 0.001550 -0.000045 -0.000374 6 C 0.362198 0.377044 -0.023398 -0.000205 0.000595 -0.038330 7 H 0.574621 -0.042440 0.000595 -0.000044 -0.000002 0.001938 8 H -0.042440 0.571799 -0.000205 0.000080 -0.000045 -0.006985 9 C 0.000595 -0.000205 5.088233 0.377046 0.362211 0.566658 10 H -0.000044 0.000080 0.377046 0.571802 -0.042439 -0.033465 11 H -0.000002 -0.000045 0.362211 -0.042439 0.574613 -0.028268 12 C 0.001938 -0.006985 0.566658 -0.033465 -0.028268 4.786339 13 H -0.000045 0.001552 -0.054925 0.006002 -0.007560 0.379951 14 C -0.008699 -0.020632 -0.046234 -0.009279 0.005825 0.566735 15 H -0.000773 -0.002026 0.005825 -0.000096 -0.000231 -0.028269 16 H -0.002027 0.002259 -0.009276 0.005324 -0.000096 -0.033457 13 14 15 16 1 C -0.001120 -0.023388 0.000595 -0.000205 2 H 0.001550 -0.000205 -0.000044 0.000080 3 H -0.000045 0.000595 -0.000002 -0.000044 4 C -0.000374 -0.038318 0.001937 -0.006984 5 H 0.000027 -0.001124 -0.000045 0.001551 6 C -0.001125 0.137298 -0.008693 -0.020633 7 H -0.000045 -0.008699 -0.000773 -0.002027 8 H 0.001552 -0.020632 -0.002026 0.002259 9 C -0.054925 -0.046234 0.005825 -0.009276 10 H 0.006002 -0.009279 -0.000096 0.005324 11 H -0.007560 0.005825 -0.000231 -0.000096 12 C 0.379951 0.566735 -0.028269 -0.033457 13 H 0.617849 -0.054918 -0.007561 0.006000 14 C -0.054918 5.088266 0.362202 0.377043 15 H -0.007561 0.362202 0.574619 -0.042442 16 H 0.006000 0.377043 -0.042442 0.571797 Mulliken atomic charges: 1 1 C -0.335159 2 H 0.151113 3 H 0.144993 4 C -0.036651 5 H 0.114745 6 C -0.335162 7 H 0.145007 8 H 0.151106 9 C -0.335164 10 H 0.151111 11 H 0.145013 12 C -0.036642 13 H 0.114742 14 C -0.335166 15 H 0.145005 16 H 0.151110 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039054 4 C 0.078094 6 C -0.039049 9 C -0.039040 12 C 0.078101 14 C -0.039051 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.870205 2 H 0.367190 3 H 0.496904 4 C -0.409503 5 H 0.421665 6 C -0.870076 7 H 0.496875 8 H 0.367128 9 C -0.870118 10 H 0.367165 11 H 0.496894 12 C -0.409605 13 H 0.421666 14 C -0.870056 15 H 0.496918 16 H 0.367158 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006111 2 H 0.000000 3 H 0.000000 4 C 0.012163 5 H 0.000000 6 C -0.006073 7 H 0.000000 8 H 0.000000 9 C -0.006060 10 H 0.000000 11 H 0.000000 12 C 0.012061 13 H 0.000000 14 C -0.005980 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.5716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1985 YY= -35.4646 ZZ= -36.1381 XY= -0.0064 XZ= 1.7059 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2647 YY= 2.4691 ZZ= 1.7956 XY= -0.0064 XZ= 1.7059 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0027 ZZZ= -0.0001 XYY= 0.0007 XXY= 0.0016 XXZ= -0.0004 XZZ= 0.0000 YZZ= 0.0004 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6935 YYYY= -312.4223 ZZZZ= -90.7459 XXXY= -0.0429 XXXZ= 10.3648 YYYX= -0.0117 YYYZ= 0.0105 ZZZX= 1.5144 ZZZY= 0.0019 XXYY= -110.9231 XXZZ= -72.9708 YYZZ= -69.1429 XXYZ= 0.0021 YYXZ= 3.5269 ZZXY= -0.0016 N-N= 2.317645915993D+02 E-N=-1.005925040429D+03 KE= 2.325134074163D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.978 -0.001 120.958 11.613 0.010 77.532 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 -0.005838545 -0.002207495 -0.004183464 2 1 -0.000710744 -0.001061486 0.009274227 3 1 0.003726084 -0.008023904 -0.002737945 4 6 0.009046440 0.000087547 0.004096563 5 1 0.002580025 0.000006651 -0.009834873 6 6 -0.005811656 0.002150700 -0.004194458 7 1 0.003735348 0.008013116 -0.002737043 8 1 -0.000706157 0.001052003 0.009251798 9 6 0.005858063 -0.002145318 0.004192412 10 1 0.000721032 -0.001066696 -0.009300351 11 1 -0.003739760 -0.008028467 0.002751412 12 6 -0.009069833 -0.000007370 -0.004082326 13 1 -0.002577881 -0.000000150 0.009839771 14 6 0.005815479 0.002172243 0.004186049 15 1 -0.003735845 0.008007297 0.002739210 16 1 0.000707949 0.001051329 -0.009260981 ------------------------------------------------------------------- Cartesian Forces: Max 0.009839771 RMS 0.005249592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012741957 RMS 0.003473600 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 --- -0.01879 0.00441 0.00597 0.00601 0.00682 Eigenvalues --- 0.01413 0.01467 0.01659 0.01741 0.01866 Eigenvalues --- 0.02005 0.02194 0.02230 0.02262 0.02427 Eigenvalues --- 0.04113 0.05685 0.06679 0.07347 0.07744 Eigenvalues --- 0.08722 0.08823 0.09133 0.09298 0.11269 Eigenvalues --- 0.11506 0.11999 0.13909 0.28121 0.28277 Eigenvalues --- 0.30286 0.31164 0.31412 0.32051 0.32925 Eigenvalues --- 0.35689 0.37430 0.37709 0.38086 0.42282 Eigenvalues --- 0.49335 0.52031 Eigenvectors required to have negative eigenvalues: R4 R13 R8 R14 R6 1 -0.35928 0.35927 -0.22692 0.22690 -0.22685 R16 R7 R5 R15 R17 1 0.22683 -0.13747 -0.13747 0.13747 0.13746 RFO step: Lambda0=9.333109162D-09 Lambda=-4.43160206D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01404993 RMS(Int)= 0.00039071 Iteration 2 RMS(Cart)= 0.00022253 RMS(Int)= 0.00021573 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02994 0.00795 0.00000 0.02482 0.02483 2.05477 R2 2.03335 0.00667 0.00000 0.02388 0.02395 2.05730 R3 2.62524 0.01274 0.00000 0.02809 0.02809 2.65333 R4 3.81765 -0.00206 0.00000 -0.04073 -0.04090 3.77676 R5 4.52044 0.00097 0.00000 -0.00378 -0.00372 4.51672 R6 4.64306 0.00272 0.00000 0.01616 0.01613 4.65919 R7 4.52040 0.00097 0.00000 -0.00372 -0.00365 4.51675 R8 4.64356 0.00271 0.00000 0.01576 0.01573 4.65929 R9 2.03306 0.01011 0.00000 0.02602 0.02602 2.05908 R10 2.62530 0.01265 0.00000 0.02802 0.02801 2.65332 R11 2.03336 0.00666 0.00000 0.02387 0.02394 2.05729 R12 2.02999 0.00793 0.00000 0.02477 0.02478 2.05477 R13 3.81815 -0.00204 0.00000 -0.04121 -0.04139 3.77677 R14 4.64365 0.00272 0.00000 0.01566 0.01562 4.65927 R15 4.52067 0.00097 0.00000 -0.00395 -0.00388 4.51678 R16 4.64327 0.00273 0.00000 0.01594 0.01591 4.65919 R17 4.52063 0.00097 0.00000 -0.00394 -0.00388 4.51675 R18 2.02987 0.00797 0.00000 0.02487 0.02488 2.05476 R19 2.03330 0.00668 0.00000 0.02392 0.02399 2.05729 R20 2.62531 0.01270 0.00000 0.02801 0.02801 2.65333 R21 2.03306 0.01011 0.00000 0.02602 0.02602 2.05908 R22 2.62523 0.01269 0.00000 0.02809 0.02809 2.65332 R23 2.03336 0.00666 0.00000 0.02386 0.02393 2.05730 R24 2.02997 0.00794 0.00000 0.02479 0.02480 2.05477 A1 1.98657 -0.00100 0.00000 -0.01530 -0.01583 1.97074 A2 2.07460 -0.00017 0.00000 -0.00949 -0.00992 2.06468 A3 2.14096 0.00100 0.00000 0.01650 0.01642 2.15738 A4 1.43568 -0.00103 0.00000 0.00938 0.00949 1.44518 A5 2.07683 0.00104 0.00000 -0.00577 -0.00633 2.07050 A6 1.49324 -0.00023 0.00000 0.01824 0.01825 1.51150 A7 1.52026 -0.00123 0.00000 0.01802 0.01793 1.53819 A8 1.77779 0.00062 0.00000 0.01927 0.01931 1.79710 A9 1.57976 -0.00021 0.00000 0.01885 0.01894 1.59870 A10 2.22245 0.00189 0.00000 0.02108 0.02097 2.24342 A11 0.76079 0.00229 0.00000 0.00441 0.00419 0.76499 A12 2.06281 -0.00005 0.00000 -0.00564 -0.00593 2.05688 A13 2.10318 -0.00007 0.00000 -0.00408 -0.00464 2.09855 A14 2.06282 -0.00005 0.00000 -0.00566 -0.00595 2.05687 A15 2.07714 0.00102 0.00000 -0.00604 -0.00660 2.07053 A16 2.07469 -0.00017 0.00000 -0.00954 -0.00999 2.06470 A17 1.77763 0.00063 0.00000 0.01939 0.01943 1.79706 A18 2.22225 0.00190 0.00000 0.02123 0.02113 2.24338 A19 1.57950 -0.00022 0.00000 0.01900 0.01909 1.59859 A20 1.98659 -0.00099 0.00000 -0.01529 -0.01583 1.97076 A21 1.51972 -0.00122 0.00000 0.01844 0.01836 1.53808 A22 1.49296 -0.00021 0.00000 0.01852 0.01854 1.51150 A23 1.43568 -0.00102 0.00000 0.00944 0.00955 1.44524 A24 2.14085 0.00100 0.00000 0.01662 0.01654 2.15739 A25 0.76075 0.00228 0.00000 0.00444 0.00422 0.76497 A26 1.77776 0.00063 0.00000 0.01930 0.01933 1.79710 A27 0.76078 0.00229 0.00000 0.00441 0.00420 0.76497 A28 2.14103 0.00099 0.00000 0.01642 0.01634 2.15737 A29 1.49299 -0.00022 0.00000 0.01844 0.01846 1.51145 A30 1.57977 -0.00021 0.00000 0.01882 0.01892 1.59869 A31 1.43574 -0.00103 0.00000 0.00932 0.00943 1.44517 A32 1.52003 -0.00122 0.00000 0.01820 0.01812 1.53815 A33 2.22235 0.00190 0.00000 0.02115 0.02105 2.24341 A34 1.98655 -0.00099 0.00000 -0.01526 -0.01580 1.97076 A35 2.07448 -0.00016 0.00000 -0.00935 -0.00979 2.06469 A36 2.07711 0.00101 0.00000 -0.00604 -0.00659 2.07052 A37 2.06280 -0.00005 0.00000 -0.00564 -0.00593 2.05687 A38 2.10328 -0.00008 0.00000 -0.00417 -0.00473 2.09856 A39 2.06277 -0.00005 0.00000 -0.00559 -0.00589 2.05688 A40 1.77752 0.00064 0.00000 0.01950 0.01954 1.79706 A41 0.76080 0.00228 0.00000 0.00440 0.00419 0.76499 A42 2.22219 0.00190 0.00000 0.02130 0.02119 2.24338 A43 1.51990 -0.00123 0.00000 0.01830 0.01822 1.53811 A44 1.43569 -0.00103 0.00000 0.00944 0.00956 1.44525 A45 1.57938 -0.00021 0.00000 0.01912 0.01921 1.59859 A46 1.49315 -0.00022 0.00000 0.01837 0.01839 1.51155 A47 2.14088 0.00099 0.00000 0.01661 0.01652 2.15741 A48 2.07704 0.00102 0.00000 -0.00596 -0.00652 2.07052 A49 2.07474 -0.00018 0.00000 -0.00961 -0.01006 2.06469 A50 1.98656 -0.00099 0.00000 -0.01527 -0.01582 1.97074 D1 2.87061 0.00010 0.00000 -0.00875 -0.00854 2.86207 D2 -0.62541 -0.00046 0.00000 -0.05820 -0.05796 -0.68337 D3 0.31572 0.00068 0.00000 0.05217 0.05202 0.36775 D4 3.10290 0.00012 0.00000 0.00272 0.00260 3.10550 D5 -1.59254 -0.00064 0.00000 0.01336 0.01329 -1.57925 D6 1.19463 -0.00120 0.00000 -0.03609 -0.03613 1.15850 D7 -1.17136 0.00110 0.00000 0.02063 0.02064 -1.15072 D8 1.61581 0.00053 0.00000 -0.02882 -0.02878 1.58703 D9 -1.61273 -0.00015 0.00000 0.01197 0.01192 -1.60082 D10 1.17444 -0.00072 0.00000 -0.03748 -0.03750 1.13693 D11 -0.95914 0.00043 0.00000 0.01096 0.01120 -0.94794 D12 -3.10255 -0.00012 0.00000 -0.00306 -0.00293 -3.10548 D13 0.62499 0.00047 0.00000 0.05853 0.05828 0.68327 D14 -1.19480 0.00121 0.00000 0.03619 0.03623 -1.15857 D15 -1.17478 0.00071 0.00000 0.03764 0.03767 -1.13711 D16 -1.61594 -0.00052 0.00000 0.02892 0.02887 -1.58707 D17 -0.31538 -0.00068 0.00000 -0.05251 -0.05235 -0.36773 D18 -2.87102 -0.00009 0.00000 0.00908 0.00886 -2.86216 D19 1.59237 0.00064 0.00000 -0.01326 -0.01319 1.57918 D20 1.61239 0.00015 0.00000 -0.01180 -0.01175 1.60065 D21 1.17123 -0.00108 0.00000 -0.02053 -0.02055 1.15068 D22 0.95958 -0.00042 0.00000 -0.01123 -0.01147 0.94811 D23 -1.59260 -0.00064 0.00000 0.01338 0.01331 -1.57929 D24 1.19467 -0.00120 0.00000 -0.03613 -0.03618 1.15850 D25 -1.17137 0.00109 0.00000 0.02060 0.02062 -1.15076 D26 1.61590 0.00053 0.00000 -0.02892 -0.02887 1.58703 D27 -1.61290 -0.00014 0.00000 0.01210 0.01204 -1.60085 D28 1.17438 -0.00071 0.00000 -0.03742 -0.03745 1.13693 D29 2.87056 0.00010 0.00000 -0.00872 -0.00851 2.86205 D30 -0.62535 -0.00047 0.00000 -0.05824 -0.05800 -0.68335 D31 0.31542 0.00068 0.00000 0.05239 0.05223 0.36765 D32 3.10269 0.00012 0.00000 0.00287 0.00274 3.10544 D33 -1.19480 0.00120 0.00000 0.03619 0.03623 -1.15857 D34 -1.17481 0.00072 0.00000 0.03768 0.03771 -1.13710 D35 -1.61594 -0.00052 0.00000 0.02891 0.02887 -1.58707 D36 -3.10270 -0.00012 0.00000 -0.00296 -0.00283 -3.10553 D37 0.62498 0.00047 0.00000 0.05856 0.05831 0.68329 D38 1.59248 0.00064 0.00000 -0.01334 -0.01327 1.57921 D39 1.61247 0.00015 0.00000 -0.01185 -0.01179 1.60068 D40 1.17134 -0.00108 0.00000 -0.02061 -0.02063 1.15071 D41 -0.31542 -0.00068 0.00000 -0.05248 -0.05233 -0.36775 D42 -2.87093 -0.00009 0.00000 0.00903 0.00881 -2.86211 Item Value Threshold Converged? Maximum Force 0.012742 0.000450 NO RMS Force 0.003474 0.000300 NO Maximum Displacement 0.037461 0.001800 NO RMS Displacement 0.013947 0.001200 NO Predicted change in Energy=-2.363327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968463 -1.216588 0.250363 2 1 0 0.828750 -1.293813 1.325917 3 1 0 1.318136 -2.144320 -0.199368 4 6 0 1.428880 0.001261 -0.275281 5 1 0 1.818424 0.001650 -1.292886 6 6 0 0.966344 1.218255 0.250473 7 1 0 1.314368 2.146653 -0.199155 8 1 0 0.826402 1.295128 1.326023 9 6 0 -0.966361 -1.218254 -0.250389 10 1 0 -0.826500 -1.295221 -1.325937 11 1 0 -1.314375 -2.146604 0.199342 12 6 0 -1.428875 -0.001211 0.275280 13 1 0 -1.818449 -0.001527 1.292873 14 6 0 -0.968444 1.216595 -0.250442 15 1 0 -1.318117 2.144372 0.199194 16 1 0 -0.828654 1.293733 -1.325993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087336 0.000000 3 H 1.088675 1.813658 0.000000 4 C 1.404081 2.145042 2.149778 0.000000 5 H 2.141999 3.084771 2.459931 1.089618 0.000000 6 C 2.434844 2.736054 3.410721 1.404076 2.141991 7 H 3.410734 3.794532 4.290974 2.149794 2.459951 8 H 2.736045 2.588941 3.794524 2.145050 3.084781 9 C 1.998574 2.390161 2.465589 2.687939 3.214032 10 H 2.390145 3.126049 2.567019 2.805616 2.945945 11 H 2.465539 2.566984 2.662535 3.516254 4.081198 12 C 2.687934 2.805624 3.516287 2.910307 3.606121 13 H 3.214045 2.945973 4.081239 3.606142 4.462400 14 C 3.150047 3.466549 4.065317 2.687901 3.213941 15 H 4.065356 4.207096 5.049907 3.516254 4.081109 16 H 3.466445 4.058942 4.206923 2.805519 2.945776 6 7 8 9 10 6 C 0.000000 7 H 1.088673 0.000000 8 H 1.087336 1.813663 0.000000 9 C 3.150046 4.065335 3.466434 0.000000 10 H 3.466542 4.207071 4.058926 1.087331 0.000000 11 H 4.065288 5.049866 4.206882 1.088671 1.813657 12 C 2.687896 3.516218 2.805500 1.404080 2.145043 13 H 3.213960 4.081099 2.945785 2.141994 3.084765 14 C 1.998580 2.465536 2.390163 2.434851 2.736066 15 H 2.465580 2.662455 2.567084 3.410735 3.794537 16 H 2.390179 2.567056 3.126084 2.736050 2.588955 11 12 13 14 15 11 H 0.000000 12 C 2.149788 0.000000 13 H 2.459930 1.089617 0.000000 14 C 3.410731 1.404077 2.141998 0.000000 15 H 4.290978 2.149786 2.459949 1.088675 0.000000 16 H 3.794535 2.145045 3.084778 1.087337 1.813658 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 -0.966179 1.217340 0.255521 2 1 0 -0.820681 1.294447 1.330317 3 1 0 -1.317527 2.145344 -0.192336 4 6 0 -1.430325 -0.000150 -0.267669 5 1 0 -1.825283 -0.000230 -1.283186 6 6 0 -0.965933 -1.217504 0.255608 7 1 0 -1.317061 -2.145630 -0.192165 8 1 0 -0.820326 -1.294495 1.330397 9 6 0 0.965952 1.217521 -0.255525 10 1 0 0.820425 1.294605 -1.330313 11 1 0 1.317071 2.145598 0.192351 12 6 0 1.430322 0.000117 0.267666 13 1 0 1.825309 0.000124 1.283172 14 6 0 0.966160 -1.217329 -0.255602 15 1 0 1.317509 -2.145379 0.192161 16 1 0 0.820586 -1.294350 -1.330394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166591 4.0180063 2.4438861 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1916519855 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556885614 A.U. after 11 cycles Convg = 0.7303D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001441886 -0.000242121 -0.000842906 2 1 0.000146300 -0.000070310 0.000498341 3 1 0.000334347 -0.000417517 -0.000116123 4 6 0.001924734 0.000002150 0.001126516 5 1 -0.000229297 -0.000000195 -0.000636239 6 6 -0.001446636 0.000241964 -0.000845706 7 1 0.000337887 0.000417709 -0.000116040 8 1 0.000148252 0.000070313 0.000497692 9 6 0.001448882 -0.000238045 0.000845439 10 1 -0.000146741 -0.000070902 -0.000501246 11 1 -0.000338500 -0.000419149 0.000116048 12 6 -0.001927702 -0.000004119 -0.001126676 13 1 0.000230552 0.000001101 0.000637019 14 6 0.001441699 0.000242362 0.000844632 15 1 -0.000335387 0.000416738 0.000116810 16 1 -0.000146505 0.000070020 -0.000497560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927702 RMS 0.000716149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000820745 RMS 0.000227513 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 --- -0.01879 0.00469 0.00597 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01658 0.01741 0.01964 Eigenvalues --- 0.02003 0.02194 0.02230 0.02261 0.02435 Eigenvalues --- 0.04112 0.05687 0.06674 0.07341 0.07738 Eigenvalues --- 0.08715 0.08819 0.09131 0.09294 0.11263 Eigenvalues --- 0.11486 0.11978 0.13899 0.28119 0.28275 Eigenvalues --- 0.30283 0.30959 0.31407 0.32046 0.32920 Eigenvalues --- 0.35667 0.37423 0.37709 0.38027 0.42277 Eigenvalues --- 0.49334 0.51689 Eigenvectors required to have negative eigenvalues: R4 R13 R8 R14 R6 1 0.36176 -0.36170 0.22713 -0.22711 0.22706 R16 R7 R5 R15 R17 1 -0.22704 0.13777 0.13776 -0.13773 -0.13773 RFO step: Lambda0=3.024384562D-12 Lambda=-1.63671598D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00518830 RMS(Int)= 0.00008302 Iteration 2 RMS(Cart)= 0.00005313 RMS(Int)= 0.00005501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05477 0.00042 0.00000 0.00226 0.00225 2.05701 R2 2.05730 0.00040 0.00000 0.00221 0.00221 2.05951 R3 2.65333 0.00082 0.00000 0.00529 0.00529 2.65862 R4 3.77676 -0.00031 0.00000 -0.04727 -0.04728 3.72948 R5 4.51672 0.00002 0.00000 -0.02452 -0.02451 4.49221 R6 4.65919 0.00012 0.00000 -0.02992 -0.02992 4.62927 R7 4.51675 0.00002 0.00000 -0.02456 -0.02455 4.49220 R8 4.65929 0.00011 0.00000 -0.03003 -0.03002 4.62926 R9 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R10 2.65332 0.00082 0.00000 0.00530 0.00530 2.65862 R11 2.05729 0.00040 0.00000 0.00222 0.00221 2.05951 R12 2.05477 0.00042 0.00000 0.00225 0.00225 2.05701 R13 3.77677 -0.00031 0.00000 -0.04729 -0.04731 3.72946 R14 4.65927 0.00011 0.00000 -0.03003 -0.03002 4.62925 R15 4.51678 0.00002 0.00000 -0.02460 -0.02459 4.49219 R16 4.65919 0.00012 0.00000 -0.02993 -0.02993 4.62926 R17 4.51675 0.00002 0.00000 -0.02456 -0.02455 4.49220 R18 2.05476 0.00042 0.00000 0.00226 0.00226 2.05701 R19 2.05729 0.00040 0.00000 0.00222 0.00222 2.05951 R20 2.65333 0.00082 0.00000 0.00529 0.00529 2.65862 R21 2.05908 0.00052 0.00000 0.00187 0.00187 2.06095 R22 2.65332 0.00082 0.00000 0.00530 0.00530 2.65862 R23 2.05730 0.00040 0.00000 0.00221 0.00221 2.05951 R24 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 A1 1.97074 -0.00008 0.00000 -0.00598 -0.00612 1.96462 A2 2.06468 -0.00007 0.00000 -0.00478 -0.00492 2.05976 A3 2.15738 0.00013 0.00000 0.01175 0.01175 2.16913 A4 1.44518 0.00000 0.00000 0.00579 0.00580 1.45097 A5 2.07050 0.00002 0.00000 -0.00542 -0.00551 2.06498 A6 1.51150 0.00004 0.00000 0.00325 0.00325 1.51475 A7 1.53819 0.00001 0.00000 0.00572 0.00572 1.54391 A8 1.79710 0.00009 0.00000 0.00974 0.00976 1.80686 A9 1.59870 0.00006 0.00000 0.00975 0.00979 1.60848 A10 2.24342 0.00016 0.00000 0.01256 0.01258 2.25600 A11 0.76499 0.00013 0.00000 0.00410 0.00408 0.76906 A12 2.05688 -0.00005 0.00000 -0.00301 -0.00312 2.05376 A13 2.09855 0.00002 0.00000 -0.00406 -0.00423 2.09432 A14 2.05687 -0.00005 0.00000 -0.00301 -0.00311 2.05377 A15 2.07053 0.00002 0.00000 -0.00545 -0.00555 2.06498 A16 2.06470 -0.00007 0.00000 -0.00480 -0.00494 2.05976 A17 1.79706 0.00009 0.00000 0.00977 0.00979 1.80685 A18 2.24338 0.00016 0.00000 0.01260 0.01262 2.25600 A19 1.59859 0.00006 0.00000 0.00983 0.00987 1.60846 A20 1.97076 -0.00008 0.00000 -0.00599 -0.00613 1.96462 A21 1.53808 0.00002 0.00000 0.00583 0.00582 1.54390 A22 1.51150 0.00004 0.00000 0.00326 0.00326 1.51476 A23 1.44524 0.00000 0.00000 0.00576 0.00576 1.45099 A24 2.15739 0.00013 0.00000 0.01177 0.01176 2.16915 A25 0.76497 0.00013 0.00000 0.00411 0.00409 0.76907 A26 1.79710 0.00009 0.00000 0.00974 0.00976 1.80686 A27 0.76497 0.00013 0.00000 0.00411 0.00409 0.76907 A28 2.15737 0.00013 0.00000 0.01178 0.01177 2.16914 A29 1.51145 0.00004 0.00000 0.00330 0.00330 1.51475 A30 1.59869 0.00006 0.00000 0.00974 0.00978 1.60848 A31 1.44517 0.00000 0.00000 0.00581 0.00581 1.45098 A32 1.53815 0.00002 0.00000 0.00577 0.00576 1.54391 A33 2.24341 0.00016 0.00000 0.01257 0.01259 2.25600 A34 1.97076 -0.00008 0.00000 -0.00600 -0.00613 1.96462 A35 2.06469 -0.00007 0.00000 -0.00479 -0.00493 2.05975 A36 2.07052 0.00002 0.00000 -0.00544 -0.00554 2.06498 A37 2.05687 -0.00005 0.00000 -0.00301 -0.00311 2.05376 A38 2.09856 0.00002 0.00000 -0.00407 -0.00424 2.09432 A39 2.05688 -0.00005 0.00000 -0.00302 -0.00312 2.05376 A40 1.79706 0.00009 0.00000 0.00978 0.00980 1.80686 A41 0.76499 0.00013 0.00000 0.00410 0.00408 0.76906 A42 2.24338 0.00016 0.00000 0.01260 0.01262 2.25600 A43 1.53811 0.00001 0.00000 0.00578 0.00578 1.54389 A44 1.44525 0.00000 0.00000 0.00574 0.00574 1.45099 A45 1.59859 0.00006 0.00000 0.00984 0.00988 1.60847 A46 1.51155 0.00004 0.00000 0.00321 0.00321 1.51476 A47 2.15741 0.00013 0.00000 0.01174 0.01173 2.16914 A48 2.07052 0.00002 0.00000 -0.00544 -0.00553 2.06499 A49 2.06469 -0.00007 0.00000 -0.00479 -0.00493 2.05976 A50 1.97074 -0.00008 0.00000 -0.00598 -0.00612 1.96462 D1 2.86207 -0.00002 0.00000 -0.00511 -0.00508 2.85699 D2 -0.68337 -0.00025 0.00000 -0.03316 -0.03311 -0.71647 D3 0.36775 0.00022 0.00000 0.02320 0.02316 0.39090 D4 3.10550 -0.00001 0.00000 -0.00485 -0.00487 3.10062 D5 -1.57925 0.00004 0.00000 0.01062 0.01062 -1.56863 D6 1.15850 -0.00018 0.00000 -0.01743 -0.01741 1.14109 D7 -1.15072 0.00014 0.00000 0.01418 0.01420 -1.13652 D8 1.58703 -0.00008 0.00000 -0.01387 -0.01383 1.57321 D9 -1.60082 0.00003 0.00000 0.00845 0.00841 -1.59240 D10 1.13693 -0.00019 0.00000 -0.01960 -0.01961 1.11732 D11 -0.94794 0.00010 0.00000 0.00414 0.00416 -0.94378 D12 -3.10548 0.00001 0.00000 0.00483 0.00485 -3.10063 D13 0.68327 0.00025 0.00000 0.03325 0.03320 0.71647 D14 -1.15857 0.00018 0.00000 0.01750 0.01747 -1.14110 D15 -1.13711 0.00019 0.00000 0.01974 0.01975 -1.11735 D16 -1.58707 0.00008 0.00000 0.01390 0.01386 -1.57321 D17 -0.36773 -0.00022 0.00000 -0.02322 -0.02318 -0.39091 D18 -2.86216 0.00003 0.00000 0.00520 0.00517 -2.85699 D19 1.57918 -0.00004 0.00000 -0.01055 -0.01056 1.56862 D20 1.60065 -0.00003 0.00000 -0.00831 -0.00828 1.59237 D21 1.15068 -0.00014 0.00000 -0.01415 -0.01417 1.13651 D22 0.94811 -0.00010 0.00000 -0.00428 -0.00430 0.94381 D23 -1.57929 0.00004 0.00000 0.01064 0.01065 -1.56864 D24 1.15850 -0.00018 0.00000 -0.01744 -0.01741 1.14108 D25 -1.15076 0.00014 0.00000 0.01421 0.01423 -1.13653 D26 1.58703 -0.00008 0.00000 -0.01387 -0.01383 1.57320 D27 -1.60085 0.00003 0.00000 0.00848 0.00844 -1.59241 D28 1.13693 -0.00019 0.00000 -0.01961 -0.01962 1.11732 D29 2.86205 -0.00002 0.00000 -0.00510 -0.00507 2.85698 D30 -0.68335 -0.00025 0.00000 -0.03318 -0.03313 -0.71648 D31 0.36765 0.00022 0.00000 0.02329 0.02325 0.39089 D32 3.10544 0.00000 0.00000 -0.00480 -0.00482 3.10062 D33 -1.15857 0.00018 0.00000 0.01749 0.01747 -1.14110 D34 -1.13710 0.00019 0.00000 0.01974 0.01975 -1.11735 D35 -1.58707 0.00008 0.00000 0.01391 0.01386 -1.57321 D36 -3.10553 0.00001 0.00000 0.00488 0.00490 -3.10063 D37 0.68329 0.00025 0.00000 0.03323 0.03318 0.71647 D38 1.57921 -0.00004 0.00000 -0.01059 -0.01059 1.56862 D39 1.60068 -0.00003 0.00000 -0.00834 -0.00831 1.59237 D40 1.15071 -0.00014 0.00000 -0.01418 -0.01420 1.13651 D41 -0.36775 -0.00022 0.00000 -0.02320 -0.02316 -0.39091 D42 -2.86211 0.00002 0.00000 0.00515 0.00512 -2.85699 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.023048 0.001800 NO RMS Displacement 0.005186 0.001200 NO Predicted change in Energy=-8.391511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.956278 -1.217529 0.247538 2 1 0 0.826518 -1.298065 1.325296 3 1 0 1.313691 -2.144232 -0.201059 4 6 0 1.429721 0.001258 -0.271810 5 1 0 1.814456 0.001607 -1.292302 6 6 0 0.954157 1.219201 0.247575 7 1 0 1.309962 2.146539 -0.200987 8 1 0 0.824253 1.299475 1.325336 9 6 0 -0.954165 -1.219189 -0.247559 10 1 0 -0.824272 -1.299480 -1.325320 11 1 0 -1.309969 -2.146519 0.201022 12 6 0 -1.429722 -0.001237 0.271811 13 1 0 -1.814463 -0.001573 1.292300 14 6 0 -0.956271 1.217541 -0.247549 15 1 0 -1.313684 2.144252 0.201031 16 1 0 -0.826500 1.298062 -1.325307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088525 0.000000 3 H 1.089845 1.811931 0.000000 4 C 1.406880 2.145424 2.149789 0.000000 5 H 2.143331 3.084961 2.458902 1.090607 0.000000 6 C 2.436730 2.741241 3.412216 1.406879 2.143332 7 H 3.412216 3.798494 4.290772 2.149788 2.458905 8 H 2.741238 2.597541 3.798492 2.145421 3.084961 9 C 1.973555 2.377168 2.449701 2.678244 3.201108 10 H 2.377174 3.122639 2.558994 2.807541 2.942244 11 H 2.449707 2.558992 2.654291 3.513177 4.075106 12 C 2.678237 2.807528 3.513168 2.910660 3.601548 13 H 3.201107 2.942237 4.075102 3.601552 4.455247 14 C 3.135685 3.461279 4.056649 2.678225 3.201082 15 H 4.056657 4.206422 5.045381 3.513157 4.075074 16 H 3.461262 4.061778 4.206393 2.807506 2.942199 6 7 8 9 10 6 C 0.000000 7 H 1.089845 0.000000 8 H 1.088524 1.811930 0.000000 9 C 3.135697 4.056669 3.461277 0.000000 10 H 3.461295 4.206439 4.061795 1.088525 0.000000 11 H 4.056661 5.045393 4.206407 1.089845 1.811931 12 C 2.678233 3.513167 2.807520 1.406879 2.145422 13 H 3.201093 4.075086 2.942217 2.143331 3.084960 14 C 1.973546 2.449697 2.377172 2.436731 2.741243 15 H 2.449692 2.654269 2.559001 3.412217 3.798495 16 H 2.377166 2.558999 3.122642 2.741240 2.597544 11 12 13 14 15 11 H 0.000000 12 C 2.149788 0.000000 13 H 2.458902 1.090607 0.000000 14 C 3.412216 1.406880 2.143332 0.000000 15 H 4.290773 2.149790 2.458906 1.089845 0.000000 16 H 3.798495 2.145423 3.084962 1.088525 1.811931 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 -0.953270 1.218481 0.254399 2 1 0 -0.815697 1.298877 1.331198 3 1 0 -1.312974 2.145543 -0.191617 4 6 0 -1.431636 0.000170 -0.261542 5 1 0 -1.823686 0.000213 -1.279246 6 6 0 -0.953564 -1.218250 0.254412 7 1 0 -1.313499 -2.145230 -0.191589 8 1 0 -0.816008 -1.298664 1.331211 9 6 0 0.953571 1.218253 -0.254398 10 1 0 0.816026 1.298685 -1.331198 11 1 0 1.313505 2.145225 0.191622 12 6 0 1.431636 -0.000176 0.261541 13 1 0 1.823692 -0.000233 1.279243 14 6 0 0.953261 -1.218479 -0.254412 15 1 0 1.312966 -2.145549 0.191587 16 1 0 0.815679 -1.298859 -1.331211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152558 4.0592605 2.4558391 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5229819420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556980268 A.U. after 9 cycles Convg = 0.8933D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211896 -0.000178214 -0.000076524 2 1 0.000016391 -0.000007904 -0.000023606 3 1 -0.000012322 0.000022839 0.000017822 4 6 0.000264696 -0.000001851 0.000011279 5 1 -0.000080526 0.000000079 0.000040945 6 6 -0.000213857 0.000178739 -0.000077267 7 1 -0.000012442 -0.000022655 0.000017678 8 1 0.000016160 0.000008082 -0.000023155 9 6 0.000212772 -0.000177512 0.000076407 10 1 -0.000015896 -0.000008087 0.000023621 11 1 0.000012581 0.000022731 -0.000017786 12 6 -0.000264665 -0.000000365 -0.000011280 13 1 0.000080755 0.000000164 -0.000040887 14 6 0.000212561 0.000178972 0.000077244 15 1 0.000012132 -0.000022975 -0.000017838 16 1 -0.000016444 0.000007957 0.000023344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264696 RMS 0.000101669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163830 RMS 0.000035853 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 --- -0.01878 0.00403 0.00597 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01658 0.01741 0.01951 Eigenvalues --- 0.02003 0.02192 0.02229 0.02261 0.02434 Eigenvalues --- 0.04111 0.05684 0.06669 0.07335 0.07730 Eigenvalues --- 0.08705 0.08813 0.09125 0.09289 0.11254 Eigenvalues --- 0.11456 0.11949 0.13885 0.28114 0.28271 Eigenvalues --- 0.30281 0.30960 0.31401 0.32041 0.32915 Eigenvalues --- 0.35659 0.37414 0.37709 0.38024 0.42273 Eigenvalues --- 0.49333 0.51603 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R8 R16 1 -0.36237 0.36236 -0.22702 0.22699 -0.22695 R6 R7 R17 R15 R5 1 0.22692 0.13809 -0.13809 -0.13809 0.13808 RFO step: Lambda0=1.058577705D-11 Lambda=-5.69502792D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139831 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R2 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R3 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R4 3.72948 -0.00004 0.00000 -0.01142 -0.01142 3.71805 R5 4.49221 -0.00002 0.00000 -0.00682 -0.00682 4.48539 R6 4.62927 -0.00003 0.00000 -0.00851 -0.00851 4.62077 R7 4.49220 -0.00002 0.00000 -0.00681 -0.00681 4.48538 R8 4.62926 -0.00003 0.00000 -0.00850 -0.00850 4.62076 R9 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R10 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R11 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R12 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R13 3.72946 -0.00004 0.00000 -0.01141 -0.01141 3.71805 R14 4.62925 -0.00003 0.00000 -0.00848 -0.00848 4.62076 R15 4.49219 -0.00002 0.00000 -0.00681 -0.00681 4.48538 R16 4.62926 -0.00003 0.00000 -0.00849 -0.00849 4.62077 R17 4.49220 -0.00002 0.00000 -0.00682 -0.00682 4.48539 R18 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R19 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R20 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R21 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R22 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R23 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R24 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 A1 1.96462 -0.00002 0.00000 -0.00122 -0.00123 1.96340 A2 2.05976 -0.00001 0.00000 -0.00088 -0.00089 2.05887 A3 2.16913 0.00001 0.00000 0.00247 0.00247 2.17160 A4 1.45097 0.00001 0.00000 0.00095 0.00095 1.45192 A5 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A6 1.51475 0.00000 0.00000 0.00017 0.00017 1.51492 A7 1.54391 0.00001 0.00000 0.00084 0.00084 1.54475 A8 1.80686 0.00000 0.00000 0.00191 0.00191 1.80878 A9 1.60848 0.00001 0.00000 0.00196 0.00196 1.61044 A10 2.25600 0.00000 0.00000 0.00268 0.00268 2.25869 A11 0.76906 0.00000 0.00000 0.00108 0.00108 0.77014 A12 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05312 A13 2.09432 0.00004 0.00000 -0.00077 -0.00078 2.09354 A14 2.05377 -0.00002 0.00000 -0.00064 -0.00064 2.05313 A15 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A16 2.05976 -0.00001 0.00000 -0.00088 -0.00089 2.05887 A17 1.80685 0.00000 0.00000 0.00193 0.00193 1.80878 A18 2.25600 0.00000 0.00000 0.00269 0.00269 2.25869 A19 1.60846 0.00001 0.00000 0.00198 0.00198 1.61044 A20 1.96462 -0.00002 0.00000 -0.00122 -0.00123 1.96340 A21 1.54390 0.00001 0.00000 0.00085 0.00085 1.54475 A22 1.51476 0.00000 0.00000 0.00016 0.00016 1.51492 A23 1.45099 0.00001 0.00000 0.00093 0.00093 1.45192 A24 2.16915 0.00001 0.00000 0.00246 0.00246 2.17160 A25 0.76907 0.00000 0.00000 0.00108 0.00108 0.77015 A26 1.80686 0.00000 0.00000 0.00192 0.00192 1.80878 A27 0.76907 0.00000 0.00000 0.00108 0.00108 0.77015 A28 2.16914 0.00001 0.00000 0.00247 0.00247 2.17160 A29 1.51475 0.00000 0.00000 0.00017 0.00017 1.51492 A30 1.60848 0.00001 0.00000 0.00196 0.00196 1.61044 A31 1.45098 0.00001 0.00000 0.00094 0.00094 1.45192 A32 1.54391 0.00001 0.00000 0.00084 0.00084 1.54475 A33 2.25600 0.00000 0.00000 0.00269 0.00269 2.25869 A34 1.96462 -0.00002 0.00000 -0.00122 -0.00123 1.96340 A35 2.05975 -0.00001 0.00000 -0.00088 -0.00089 2.05887 A36 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A37 2.05376 -0.00002 0.00000 -0.00064 -0.00064 2.05313 A38 2.09432 0.00004 0.00000 -0.00077 -0.00078 2.09354 A39 2.05376 -0.00002 0.00000 -0.00064 -0.00064 2.05312 A40 1.80686 0.00000 0.00000 0.00192 0.00192 1.80878 A41 0.76906 0.00000 0.00000 0.00108 0.00108 0.77014 A42 2.25600 0.00000 0.00000 0.00268 0.00268 2.25869 A43 1.54389 0.00001 0.00000 0.00085 0.00085 1.54475 A44 1.45099 0.00001 0.00000 0.00093 0.00093 1.45192 A45 1.60847 0.00001 0.00000 0.00197 0.00197 1.61044 A46 1.51476 0.00000 0.00000 0.00016 0.00016 1.51492 A47 2.16914 0.00001 0.00000 0.00246 0.00246 2.17160 A48 2.06499 0.00001 0.00000 -0.00107 -0.00107 2.06391 A49 2.05976 -0.00001 0.00000 -0.00088 -0.00089 2.05887 A50 1.96462 -0.00002 0.00000 -0.00122 -0.00122 1.96340 D1 2.85699 0.00000 0.00000 -0.00136 -0.00136 2.85563 D2 -0.71647 -0.00003 0.00000 -0.00664 -0.00664 -0.72311 D3 0.39090 0.00003 0.00000 0.00394 0.00394 0.39484 D4 3.10062 0.00000 0.00000 -0.00134 -0.00134 3.09928 D5 -1.56863 0.00001 0.00000 0.00182 0.00182 -1.56681 D6 1.14109 -0.00001 0.00000 -0.00346 -0.00345 1.13764 D7 -1.13652 0.00002 0.00000 0.00271 0.00271 -1.13381 D8 1.57321 -0.00001 0.00000 -0.00257 -0.00257 1.57064 D9 -1.59240 0.00000 0.00000 0.00126 0.00126 -1.59114 D10 1.11732 -0.00003 0.00000 -0.00402 -0.00402 1.11330 D11 -0.94378 0.00004 0.00000 0.00092 0.00092 -0.94285 D12 -3.10063 0.00000 0.00000 0.00135 0.00135 -3.09929 D13 0.71647 0.00003 0.00000 0.00664 0.00664 0.72311 D14 -1.14110 0.00001 0.00000 0.00347 0.00347 -1.13764 D15 -1.11735 0.00003 0.00000 0.00405 0.00405 -1.11330 D16 -1.57321 0.00001 0.00000 0.00258 0.00257 -1.57064 D17 -0.39091 -0.00003 0.00000 -0.00393 -0.00393 -0.39484 D18 -2.85699 0.00000 0.00000 0.00137 0.00136 -2.85563 D19 1.56862 -0.00001 0.00000 -0.00181 -0.00181 1.56681 D20 1.59237 0.00000 0.00000 -0.00123 -0.00123 1.59114 D21 1.13651 -0.00002 0.00000 -0.00270 -0.00270 1.13380 D22 0.94381 -0.00004 0.00000 -0.00095 -0.00096 0.94285 D23 -1.56864 0.00001 0.00000 0.00183 0.00184 -1.56681 D24 1.14108 -0.00001 0.00000 -0.00345 -0.00345 1.13764 D25 -1.13653 0.00002 0.00000 0.00272 0.00272 -1.13380 D26 1.57320 -0.00001 0.00000 -0.00256 -0.00256 1.57064 D27 -1.59241 0.00000 0.00000 0.00127 0.00127 -1.59114 D28 1.11732 -0.00003 0.00000 -0.00401 -0.00401 1.11331 D29 2.85698 0.00000 0.00000 -0.00135 -0.00135 2.85563 D30 -0.71648 -0.00003 0.00000 -0.00663 -0.00663 -0.72311 D31 0.39089 0.00003 0.00000 0.00395 0.00395 0.39484 D32 3.10062 0.00000 0.00000 -0.00133 -0.00133 3.09929 D33 -1.14110 0.00001 0.00000 0.00347 0.00347 -1.13764 D34 -1.11735 0.00003 0.00000 0.00405 0.00405 -1.11330 D35 -1.57321 0.00001 0.00000 0.00258 0.00257 -1.57064 D36 -3.10063 0.00000 0.00000 0.00135 0.00135 -3.09928 D37 0.71647 0.00003 0.00000 0.00664 0.00664 0.72311 D38 1.56862 -0.00001 0.00000 -0.00181 -0.00181 1.56681 D39 1.59237 0.00000 0.00000 -0.00124 -0.00123 1.59114 D40 1.13651 -0.00002 0.00000 -0.00271 -0.00271 1.13381 D41 -0.39091 -0.00003 0.00000 -0.00393 -0.00393 -0.39484 D42 -2.85699 0.00000 0.00000 0.00136 0.00136 -2.85563 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005586 0.001800 NO RMS Displacement 0.001398 0.001200 NO Predicted change in Energy=-2.847454D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953327 -1.217793 0.246888 2 1 0 0.825561 -1.299177 1.324883 3 1 0 1.311964 -2.144110 -0.201619 4 6 0 1.429359 0.001251 -0.271153 5 1 0 1.813323 0.001593 -1.291862 6 6 0 0.951208 1.219456 0.246909 7 1 0 1.308238 2.146403 -0.201579 8 1 0 0.823304 1.300597 1.324907 9 6 0 -0.951209 -1.219442 -0.246908 10 1 0 -0.823305 -1.300583 -1.324906 11 1 0 -1.308239 -2.146390 0.201580 12 6 0 -1.429360 -0.001237 0.271155 13 1 0 -1.813324 -0.001579 1.291864 14 6 0 -0.953328 1.217806 -0.246886 15 1 0 -1.311965 2.144124 0.201621 16 1 0 -0.825562 1.299191 -1.324881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088587 0.000000 3 H 1.089882 1.811273 0.000000 4 C 1.407494 2.145464 2.149695 0.000000 5 H 2.143419 3.084645 2.458462 1.090539 0.000000 6 C 2.437250 2.742503 3.412463 1.407495 2.143421 7 H 3.412462 3.799353 4.290515 2.149696 2.458463 8 H 2.742502 2.599775 3.799352 2.145463 3.084644 9 C 1.967510 2.373562 2.445202 2.675403 3.197732 10 H 2.373565 3.120920 2.555912 2.807073 2.940843 11 H 2.445205 2.555911 2.651045 3.511449 4.072879 12 C 2.675405 2.807073 3.511449 2.909704 3.599725 13 H 3.197735 2.940844 4.072880 3.599725 4.452889 14 C 3.132298 3.459784 4.054144 2.675405 3.197735 15 H 4.054144 4.205598 5.043467 3.511450 4.072881 16 H 3.459785 4.061893 4.205599 2.807073 2.940844 6 7 8 9 10 6 C 0.000000 7 H 1.089882 0.000000 8 H 1.088587 1.811272 0.000000 9 C 3.132295 4.054143 3.459783 0.000000 10 H 3.459782 4.205598 4.061892 1.088587 0.000000 11 H 4.054143 5.043467 4.205599 1.089882 1.811273 12 C 2.675403 3.511449 2.807073 1.407494 2.145463 13 H 3.197732 4.072879 2.940844 2.143421 3.084644 14 C 1.967510 2.445205 2.373565 2.437249 2.742502 15 H 2.445202 2.651045 2.555912 3.412463 3.799352 16 H 2.373562 2.555911 3.120920 2.742504 2.599775 11 12 13 14 15 11 H 0.000000 12 C 2.149695 0.000000 13 H 2.458464 1.090539 0.000000 14 C 3.412462 1.407494 2.143419 0.000000 15 H 4.290516 2.149696 2.458461 1.089882 0.000000 16 H 3.799354 2.145464 3.084645 1.088587 1.811273 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 -0.950371 1.218605 0.254202 2 1 0 -0.814263 1.299871 1.331185 3 1 0 -1.311655 2.145231 -0.191535 4 6 0 -1.431400 -0.000029 -0.260171 5 1 0 -1.823190 -0.000037 -1.277903 6 6 0 -0.950318 -1.218644 0.254202 7 1 0 -1.311567 -2.145285 -0.191534 8 1 0 -0.814210 -1.299903 1.331185 9 6 0 0.950318 1.218644 -0.254202 10 1 0 0.814210 1.299903 -1.331186 11 1 0 1.311567 2.145285 0.191533 12 6 0 1.431399 0.000030 0.260172 13 1 0 1.823189 0.000037 1.277903 14 6 0 0.950371 -1.218605 -0.254202 15 1 0 1.311655 -2.145231 0.191536 16 1 0 0.814263 -1.299872 -1.331185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148379 4.0709603 2.4592878 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6289363754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 8 cycles Convg = 0.7268D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001023 -0.000029361 0.000011639 2 1 0.000004431 0.000000071 -0.000003768 3 1 -0.000001041 0.000004974 -0.000000364 4 6 0.000012280 0.000000331 -0.000037478 5 1 -0.000004350 0.000000082 0.000008128 6 6 -0.000000129 0.000028929 0.000011793 7 1 -0.000001259 -0.000005053 -0.000000416 8 1 0.000004188 0.000000000 -0.000003896 9 6 0.000000234 -0.000029006 -0.000011936 10 1 -0.000004182 -0.000000012 0.000003967 11 1 0.000001240 0.000005011 0.000000451 12 6 -0.000012389 -0.000000088 0.000037486 13 1 0.000004342 -0.000000109 -0.000008097 14 6 0.000001087 0.000029407 -0.000011614 15 1 0.000001054 -0.000005070 0.000000330 16 1 -0.000004485 -0.000000105 0.000003775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037486 RMS 0.000012487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027151 RMS 0.000005390 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01878 0.00414 0.00597 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01658 0.01741 0.01951 Eigenvalues --- 0.02003 0.02192 0.02229 0.02260 0.02432 Eigenvalues --- 0.04111 0.05682 0.06668 0.07333 0.07729 Eigenvalues --- 0.08702 0.08811 0.09123 0.09288 0.11252 Eigenvalues --- 0.11449 0.11942 0.13883 0.28113 0.28270 Eigenvalues --- 0.30280 0.30956 0.31399 0.32039 0.32914 Eigenvalues --- 0.35656 0.37412 0.37709 0.38019 0.42272 Eigenvalues --- 0.49332 0.51618 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R8 R16 1 -0.36248 0.36247 -0.22699 0.22695 -0.22691 R6 R7 R15 R17 R5 1 0.22688 0.13817 -0.13817 -0.13817 0.13816 RFO step: Lambda0=1.073793832D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R2 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R3 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R4 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R5 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R6 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R7 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R8 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R9 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R10 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R11 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R12 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R13 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R14 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R15 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R16 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R17 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R18 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R19 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R20 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R21 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R22 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R23 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R24 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A4 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A5 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A6 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A7 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A8 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A9 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A10 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A11 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A12 2.05312 0.00000 0.00000 0.00002 0.00001 2.05314 A13 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A14 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A15 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A16 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A22 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A23 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A24 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A25 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A29 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A30 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A31 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A32 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A33 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A34 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A35 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A36 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A37 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A38 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A39 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A43 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A44 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A45 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A46 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A47 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A48 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A49 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85560 D2 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D3 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D4 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D5 -1.56681 0.00000 0.00000 -0.00006 -0.00006 -1.56687 D6 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D7 -1.13381 0.00000 0.00000 -0.00008 -0.00008 -1.13389 D8 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D9 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D10 1.11330 0.00000 0.00000 0.00006 0.00006 1.11337 D11 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94286 D12 -3.09929 0.00000 0.00000 -0.00004 -0.00004 -3.09933 D13 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72302 D14 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D15 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D16 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D17 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D18 -2.85563 0.00000 0.00000 0.00003 0.00003 -2.85560 D19 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D20 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D21 1.13380 0.00000 0.00000 0.00009 0.00009 1.13389 D22 0.94285 0.00000 0.00000 0.00001 0.00001 0.94286 D23 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D24 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D25 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13389 D26 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D27 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D28 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D29 2.85563 0.00000 0.00000 -0.00003 -0.00003 2.85560 D30 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D31 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D32 3.09929 0.00000 0.00000 0.00004 0.00004 3.09933 D33 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D34 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D35 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D36 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D37 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D38 1.56681 0.00000 0.00000 0.00006 0.00006 1.56687 D39 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D40 1.13381 0.00000 0.00000 0.00008 0.00008 1.13389 D41 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D42 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85560 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-4.856055D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3736 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4452 -DE/DX = 0.0 ! ! R7 R(2,9) 2.3736 -DE/DX = 0.0 ! ! R8 R(3,9) 2.4452 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4075 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(6,14) 1.9675 -DE/DX = 0.0 ! ! R14 R(6,15) 2.4452 -DE/DX = 0.0 ! ! R15 R(6,16) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,14) 2.4452 -DE/DX = 0.0 ! ! R17 R(8,14) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0886 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R22 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4945 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9645 -DE/DX = 0.0 ! ! A3 A(2,1,10) 124.4235 -DE/DX = 0.0 ! ! A4 A(2,1,11) 83.1889 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.2534 -DE/DX = 0.0 ! ! A6 A(3,1,10) 86.7983 -DE/DX = 0.0 ! ! A7 A(3,1,11) 88.5074 -DE/DX = 0.0 ! ! A8 A(4,1,9) 103.6352 -DE/DX = 0.0 ! ! A9 A(4,1,10) 92.2714 -DE/DX = 0.0 ! ! A10 A(4,1,11) 129.4132 -DE/DX = 0.0 ! ! A11 A(10,1,11) 44.126 -DE/DX = 0.0 ! ! A12 A(1,4,5) 117.6354 -DE/DX = 0.0 ! ! A13 A(1,4,6) 119.951 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.6354 -DE/DX = 0.0 ! ! A15 A(4,6,7) 118.2534 -DE/DX = 0.0 ! ! A16 A(4,6,8) 117.9644 -DE/DX = 0.0 ! ! A17 A(4,6,14) 103.6353 -DE/DX = 0.0 ! ! A18 A(4,6,15) 129.4133 -DE/DX = 0.0 ! ! A19 A(4,6,16) 92.2715 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4944 -DE/DX = 0.0 ! ! A21 A(7,6,15) 88.5076 -DE/DX = 0.0 ! ! A22 A(7,6,16) 86.7983 -DE/DX = 0.0 ! ! A23 A(8,6,15) 83.189 -DE/DX = 0.0 ! ! A24 A(8,6,16) 124.4237 -DE/DX = 0.0 ! ! A25 A(15,6,16) 44.1261 -DE/DX = 0.0 ! ! A26 A(1,9,12) 103.6353 -DE/DX = 0.0 ! ! A27 A(2,9,3) 44.1261 -DE/DX = 0.0 ! ! A28 A(2,9,10) 124.4237 -DE/DX = 0.0 ! ! A29 A(2,9,11) 86.7984 -DE/DX = 0.0 ! ! A30 A(2,9,12) 92.2715 -DE/DX = 0.0 ! ! A31 A(3,9,10) 83.189 -DE/DX = 0.0 ! ! A32 A(3,9,11) 88.5075 -DE/DX = 0.0 ! ! A33 A(3,9,12) 129.4133 -DE/DX = 0.0 ! ! A34 A(10,9,11) 112.4944 -DE/DX = 0.0 ! ! A35 A(10,9,12) 117.9644 -DE/DX = 0.0 ! ! A36 A(11,9,12) 118.2534 -DE/DX = 0.0 ! ! A37 A(9,12,13) 117.6355 -DE/DX = 0.0 ! ! A38 A(9,12,14) 119.951 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6353 -DE/DX = 0.0 ! ! A40 A(6,14,12) 103.6352 -DE/DX = 0.0 ! ! A41 A(7,14,8) 44.126 -DE/DX = 0.0 ! ! A42 A(7,14,12) 129.4132 -DE/DX = 0.0 ! ! A43 A(7,14,15) 88.5074 -DE/DX = 0.0 ! ! A44 A(7,14,16) 83.1888 -DE/DX = 0.0 ! ! A45 A(8,14,12) 92.2714 -DE/DX = 0.0 ! ! A46 A(8,14,15) 86.7982 -DE/DX = 0.0 ! ! A47 A(8,14,16) 124.4235 -DE/DX = 0.0 ! ! A48 A(12,14,15) 118.2534 -DE/DX = 0.0 ! ! A49 A(12,14,16) 117.9646 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 163.6157 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -41.4311 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 22.6225 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.5757 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -89.7715 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 65.1817 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) -64.9623 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) 89.9909 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -91.1656 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 63.7876 -DE/DX = 0.0 ! ! D11 D(4,1,9,12) -54.0215 -DE/DX = 0.0 ! ! D12 D(1,4,6,7) -177.576 -DE/DX = 0.0 ! ! D13 D(1,4,6,8) 41.4312 -DE/DX = 0.0 ! ! D14 D(1,4,6,14) -65.1817 -DE/DX = 0.0 ! ! D15 D(1,4,6,15) -63.7876 -DE/DX = 0.0 ! ! D16 D(1,4,6,16) -89.991 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) -22.6228 -DE/DX = 0.0 ! ! D18 D(5,4,6,8) -163.6156 -DE/DX = 0.0 ! ! D19 D(5,4,6,14) 89.7715 -DE/DX = 0.0 ! ! D20 D(5,4,6,15) 91.1656 -DE/DX = 0.0 ! ! D21 D(5,4,6,16) 64.9622 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.0215 -DE/DX = 0.0 ! ! D23 D(1,9,12,13) -89.7715 -DE/DX = 0.0 ! ! D24 D(1,9,12,14) 65.1818 -DE/DX = 0.0 ! ! D25 D(2,9,12,13) -64.9622 -DE/DX = 0.0 ! ! D26 D(2,9,12,14) 89.991 -DE/DX = 0.0 ! ! D27 D(3,9,12,13) -91.1656 -DE/DX = 0.0 ! ! D28 D(3,9,12,14) 63.7877 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 163.6156 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -41.4312 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) 22.6228 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) 177.576 -DE/DX = 0.0 ! ! D33 D(9,12,14,6) -65.1817 -DE/DX = 0.0 ! ! D34 D(9,12,14,7) -63.7876 -DE/DX = 0.0 ! ! D35 D(9,12,14,8) -89.9909 -DE/DX = 0.0 ! ! D36 D(9,12,14,15) -177.5757 -DE/DX = 0.0 ! ! D37 D(9,12,14,16) 41.431 -DE/DX = 0.0 ! ! D38 D(13,12,14,6) 89.7716 -DE/DX = 0.0 ! ! D39 D(13,12,14,7) 91.1656 -DE/DX = 0.0 ! ! D40 D(13,12,14,8) 64.9624 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -22.6224 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -163.6157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953327 -1.217793 0.246888 2 1 0 0.825561 -1.299177 1.324883 3 1 0 1.311964 -2.144110 -0.201619 4 6 0 1.429359 0.001251 -0.271153 5 1 0 1.813323 0.001593 -1.291862 6 6 0 0.951208 1.219456 0.246909 7 1 0 1.308238 2.146403 -0.201579 8 1 0 0.823304 1.300597 1.324907 9 6 0 -0.951209 -1.219442 -0.246908 10 1 0 -0.823305 -1.300583 -1.324906 11 1 0 -1.308239 -2.146390 0.201580 12 6 0 -1.429360 -0.001237 0.271155 13 1 0 -1.813324 -0.001579 1.291864 14 6 0 -0.953328 1.217806 -0.246886 15 1 0 -1.311965 2.144124 0.201621 16 1 0 -0.825562 1.299191 -1.324881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088587 0.000000 3 H 1.089882 1.811273 0.000000 4 C 1.407494 2.145464 2.149695 0.000000 5 H 2.143419 3.084645 2.458462 1.090539 0.000000 6 C 2.437250 2.742503 3.412463 1.407495 2.143421 7 H 3.412462 3.799353 4.290515 2.149696 2.458463 8 H 2.742502 2.599775 3.799352 2.145463 3.084644 9 C 1.967510 2.373562 2.445202 2.675403 3.197732 10 H 2.373565 3.120920 2.555912 2.807073 2.940843 11 H 2.445205 2.555911 2.651045 3.511449 4.072879 12 C 2.675405 2.807073 3.511449 2.909704 3.599725 13 H 3.197735 2.940844 4.072880 3.599725 4.452889 14 C 3.132298 3.459784 4.054144 2.675405 3.197735 15 H 4.054144 4.205598 5.043467 3.511450 4.072881 16 H 3.459785 4.061893 4.205599 2.807073 2.940844 6 7 8 9 10 6 C 0.000000 7 H 1.089882 0.000000 8 H 1.088587 1.811272 0.000000 9 C 3.132295 4.054143 3.459783 0.000000 10 H 3.459782 4.205598 4.061892 1.088587 0.000000 11 H 4.054143 5.043467 4.205599 1.089882 1.811273 12 C 2.675403 3.511449 2.807073 1.407494 2.145463 13 H 3.197732 4.072879 2.940844 2.143421 3.084644 14 C 1.967510 2.445205 2.373565 2.437249 2.742502 15 H 2.445202 2.651045 2.555912 3.412463 3.799352 16 H 2.373562 2.555911 3.120920 2.742504 2.599775 11 12 13 14 15 11 H 0.000000 12 C 2.149695 0.000000 13 H 2.458464 1.090539 0.000000 14 C 3.412462 1.407494 2.143419 0.000000 15 H 4.290516 2.149696 2.458461 1.089882 0.000000 16 H 3.799354 2.145464 3.084645 1.088587 1.811273 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 -0.950371 1.218605 0.254202 2 1 0 -0.814263 1.299871 1.331185 3 1 0 -1.311655 2.145231 -0.191535 4 6 0 -1.431400 -0.000029 -0.260171 5 1 0 -1.823190 -0.000037 -1.277903 6 6 0 -0.950318 -1.218644 0.254202 7 1 0 -1.311567 -2.145285 -0.191534 8 1 0 -0.814210 -1.299903 1.331185 9 6 0 0.950318 1.218644 -0.254202 10 1 0 0.814210 1.299903 -1.331186 11 1 0 1.311567 2.145285 0.191533 12 6 0 1.431399 0.000030 0.260172 13 1 0 1.823189 0.000037 1.277903 14 6 0 0.950371 -1.218605 -0.254202 15 1 0 1.311655 -2.145231 0.191536 16 1 0 0.814263 -1.299872 -1.331185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148379 4.0709603 2.4592878 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94236 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092114 0.375396 0.359563 0.552864 -0.053272 -0.047611 2 H 0.375396 0.575623 -0.041723 -0.033089 0.005619 -0.008052 3 H 0.359563 -0.041723 0.577365 -0.028095 -0.007270 0.005478 4 C 0.552864 -0.033089 -0.028095 4.831600 0.377857 0.552864 5 H -0.053272 0.005619 -0.007270 0.377857 0.616933 -0.053272 6 C -0.047611 -0.008052 0.005478 0.552864 -0.053272 5.092116 7 H 0.005478 -0.000122 -0.000204 -0.028095 -0.007270 0.359563 8 H -0.008052 0.004809 -0.000122 -0.033089 0.005619 0.375396 9 C 0.148789 -0.023418 -0.009393 -0.040064 -0.001121 -0.021659 10 H -0.023418 0.002412 -0.002091 -0.007663 0.001524 -0.000150 11 H -0.009393 -0.002091 -0.000789 0.002173 -0.000048 0.000565 12 C -0.040064 -0.007663 0.002173 -0.055275 -0.000547 -0.040064 13 H -0.001121 0.001524 -0.000048 -0.000547 0.000027 -0.001121 14 C -0.021659 -0.000150 0.000565 -0.040064 -0.001121 0.148789 15 H 0.000565 -0.000044 -0.000002 0.002173 -0.000048 -0.009393 16 H -0.000150 0.000066 -0.000044 -0.007663 0.001524 -0.023418 7 8 9 10 11 12 1 C 0.005478 -0.008052 0.148789 -0.023418 -0.009393 -0.040064 2 H -0.000122 0.004809 -0.023418 0.002412 -0.002091 -0.007663 3 H -0.000204 -0.000122 -0.009393 -0.002091 -0.000789 0.002173 4 C -0.028095 -0.033089 -0.040064 -0.007663 0.002173 -0.055275 5 H -0.007270 0.005619 -0.001121 0.001524 -0.000048 -0.000547 6 C 0.359563 0.375396 -0.021659 -0.000150 0.000565 -0.040064 7 H 0.577365 -0.041723 0.000565 -0.000044 -0.000002 0.002173 8 H -0.041723 0.575623 -0.000150 0.000066 -0.000044 -0.007663 9 C 0.000565 -0.000150 5.092116 0.375396 0.359563 0.552864 10 H -0.000044 0.000066 0.375396 0.575623 -0.041723 -0.033089 11 H -0.000002 -0.000044 0.359563 -0.041723 0.577365 -0.028095 12 C 0.002173 -0.007663 0.552864 -0.033089 -0.028095 4.831600 13 H -0.000048 0.001524 -0.053272 0.005619 -0.007270 0.377857 14 C -0.009393 -0.023418 -0.047611 -0.008052 0.005478 0.552864 15 H -0.000789 -0.002091 0.005478 -0.000122 -0.000204 -0.028095 16 H -0.002091 0.002412 -0.008052 0.004809 -0.000122 -0.033089 13 14 15 16 1 C -0.001121 -0.021659 0.000565 -0.000150 2 H 0.001524 -0.000150 -0.000044 0.000066 3 H -0.000048 0.000565 -0.000002 -0.000044 4 C -0.000547 -0.040064 0.002173 -0.007663 5 H 0.000027 -0.001121 -0.000048 0.001524 6 C -0.001121 0.148789 -0.009393 -0.023418 7 H -0.000048 -0.009393 -0.000789 -0.002091 8 H 0.001524 -0.023418 -0.002091 0.002412 9 C -0.053272 -0.047611 0.005478 -0.008052 10 H 0.005619 -0.008052 -0.000122 0.004809 11 H -0.007270 0.005478 -0.000204 -0.000122 12 C 0.377857 0.552864 -0.028095 -0.033089 13 H 0.616933 -0.053272 -0.007270 0.005619 14 C -0.053272 5.092114 0.359563 0.375396 15 H -0.007270 0.359563 0.577365 -0.041723 16 H 0.005619 0.375396 -0.041723 0.575623 Mulliken atomic charges: 1 1 C -0.330028 2 H 0.150902 3 H 0.144637 4 C -0.045887 5 H 0.114867 6 C -0.330029 7 H 0.144637 8 H 0.150901 9 C -0.330029 10 H 0.150901 11 H 0.144637 12 C -0.045886 13 H 0.114867 14 C -0.330028 15 H 0.144637 16 H 0.150902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 4 C 0.068980 6 C -0.034491 9 C -0.034491 12 C 0.068981 14 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0563 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= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= -0.0001 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= -0.0001 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0109 YYYY= -319.8150 ZZZZ= -91.2951 XXXY= -0.0010 XXXZ= 10.2052 YYYX= -0.0002 YYYZ= 0.0002 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4066 XXZZ= -73.1117 YYZZ= -70.6275 XXYZ= 0.0001 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306289363754D+02 E-N=-1.003393066294D+03 KE= 2.321957718089D+02 1|1|UNPC-CHWS-272|FTS|RB3LYP|6-31G(d)|C6H10|KM1710|30-Nov-2012|0||# op t=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity||Title Card Requir ed||0,1|C,0.9533267995,-1.2177926597,0.2468875759|H,0.8255609998,-1.29 91768167,1.3248831066|H,1.3119639547,-2.1441103553,-0.2016188832|C,1.4 293586227,0.0012507296,-0.2711531753|H,1.8133227126,0.001592768,-1.291 8624332|C,0.9512078112,1.2194559449,0.2469094776|H,1.3082376625,2.1464 034682,-0.2015785651|H,0.8233040866,1.3005968616,1.324907162|C,-0.9512 09146,-1.2194422411,-0.2469079459|H,-0.8233053113,-1.3005825808,-1.324 9057782|H,-1.3082390097,-2.1463899394,0.2015795218|C,-1.4293596596,-0. 0012373268,0.2711550164|H,-1.8133237974,-0.0015793253,1.2918641949|C,- 0.9533283261,1.2178063243,-0.2468855775|H,-1.3119652793,2.1441240313,0 .2016213235|H,-0.8255621202,1.2991911171,-1.3248810203||Version=EM64W- G09RevC.01|State=1-A|HF=-234.556983|RMSD=7.268e-009|RMSF=1.249e-005|Di pole=-0.0000008,0.0000003,0.0000001|Quadrupole=-3.2151754,1.9223093,1. 2928661,-0.0044527,-1.207534,-0.001043|PG=C01 [X(C6H10)]||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 6 minutes 38.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 13:48:22 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\km1710\Desktop\M3\Chair\KM_CH_REOP_B.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9533267995,-1.2177926597,0.2468875759 H,0,0.8255609998,-1.2991768167,1.3248831066 H,0,1.3119639547,-2.1441103553,-0.2016188832 C,0,1.4293586227,0.0012507296,-0.2711531753 H,0,1.8133227126,0.001592768,-1.2918624332 C,0,0.9512078112,1.2194559449,0.2469094776 H,0,1.3082376625,2.1464034682,-0.2015785651 H,0,0.8233040866,1.3005968616,1.324907162 C,0,-0.951209146,-1.2194422411,-0.2469079459 H,0,-0.8233053113,-1.3005825808,-1.3249057782 H,0,-1.3082390097,-2.1463899394,0.2015795218 C,0,-1.4293596596,-0.0012373268,0.2711550164 H,0,-1.8133237974,-0.0015793253,1.2918641949 C,0,-0.9533283261,1.2178063243,-0.2468855775 H,0,-1.3119652793,2.1441240313,0.2016213235 H,0,-0.8255621202,1.2991911171,-1.3248810203 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3736 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4452 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.3736 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.4452 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.4075 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(6,14) 1.9675 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.4452 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.3736 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.4452 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.3736 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0886 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0899 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.4075 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0905 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.4075 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4945 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.9645 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 124.4235 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 83.1889 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.2534 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 86.7983 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 88.5074 calculate D2E/DX2 analytically ! ! A8 A(4,1,9) 103.6352 calculate D2E/DX2 analytically ! ! A9 A(4,1,10) 92.2714 calculate D2E/DX2 analytically ! ! A10 A(4,1,11) 129.4132 calculate D2E/DX2 analytically ! ! A11 A(10,1,11) 44.126 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 117.6354 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 119.951 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 117.6354 calculate D2E/DX2 analytically ! ! A15 A(4,6,7) 118.2534 calculate D2E/DX2 analytically ! ! A16 A(4,6,8) 117.9644 calculate D2E/DX2 analytically ! ! A17 A(4,6,14) 103.6353 calculate D2E/DX2 analytically ! ! A18 A(4,6,15) 129.4133 calculate D2E/DX2 analytically ! ! A19 A(4,6,16) 92.2715 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 112.4944 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 88.5076 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 86.7983 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 83.189 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 124.4237 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 44.1261 calculate D2E/DX2 analytically ! ! A26 A(1,9,12) 103.6353 calculate D2E/DX2 analytically ! ! A27 A(2,9,3) 44.1261 calculate D2E/DX2 analytically ! ! A28 A(2,9,10) 124.4237 calculate D2E/DX2 analytically ! ! A29 A(2,9,11) 86.7984 calculate D2E/DX2 analytically ! ! A30 A(2,9,12) 92.2715 calculate D2E/DX2 analytically ! ! A31 A(3,9,10) 83.189 calculate D2E/DX2 analytically ! ! A32 A(3,9,11) 88.5075 calculate D2E/DX2 analytically ! ! A33 A(3,9,12) 129.4133 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 112.4944 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 117.9644 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 118.2534 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 117.6355 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 119.951 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 117.6353 calculate D2E/DX2 analytically ! ! A40 A(6,14,12) 103.6352 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 44.126 calculate D2E/DX2 analytically ! ! A42 A(7,14,12) 129.4132 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 88.5074 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 83.1888 calculate D2E/DX2 analytically ! ! A45 A(8,14,12) 92.2714 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 86.7982 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 124.4235 calculate D2E/DX2 analytically ! ! A48 A(12,14,15) 118.2534 calculate D2E/DX2 analytically ! ! A49 A(12,14,16) 117.9646 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 163.6157 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -41.4311 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 22.6225 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.5757 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -89.7715 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 65.1817 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) -64.9623 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,6) 89.9909 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -91.1656 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) 63.7876 calculate D2E/DX2 analytically ! ! D11 D(4,1,9,12) -54.0215 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,7) -177.576 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,8) 41.4312 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,14) -65.1817 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,15) -63.7876 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,16) -89.991 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) -22.6228 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,8) -163.6156 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,14) 89.7715 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,15) 91.1656 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,16) 64.9622 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 54.0215 calculate D2E/DX2 analytically ! ! D23 D(1,9,12,13) -89.7715 calculate D2E/DX2 analytically ! ! D24 D(1,9,12,14) 65.1818 calculate D2E/DX2 analytically ! ! D25 D(2,9,12,13) -64.9622 calculate D2E/DX2 analytically ! ! D26 D(2,9,12,14) 89.991 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,13) -91.1656 calculate D2E/DX2 analytically ! ! D28 D(3,9,12,14) 63.7877 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 163.6156 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -41.4312 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) 22.6228 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) 177.576 calculate D2E/DX2 analytically ! ! D33 D(9,12,14,6) -65.1817 calculate D2E/DX2 analytically ! ! D34 D(9,12,14,7) -63.7876 calculate D2E/DX2 analytically ! ! D35 D(9,12,14,8) -89.9909 calculate D2E/DX2 analytically ! ! D36 D(9,12,14,15) -177.5757 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,16) 41.431 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,6) 89.7716 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,7) 91.1656 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,8) 64.9624 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -22.6224 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -163.6157 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 0.953327 -1.217793 0.246888 2 1 0 0.825561 -1.299177 1.324883 3 1 0 1.311964 -2.144110 -0.201619 4 6 0 1.429359 0.001251 -0.271153 5 1 0 1.813323 0.001593 -1.291862 6 6 0 0.951208 1.219456 0.246909 7 1 0 1.308238 2.146403 -0.201579 8 1 0 0.823304 1.300597 1.324907 9 6 0 -0.951209 -1.219442 -0.246908 10 1 0 -0.823305 -1.300583 -1.324906 11 1 0 -1.308239 -2.146390 0.201580 12 6 0 -1.429360 -0.001237 0.271155 13 1 0 -1.813324 -0.001579 1.291864 14 6 0 -0.953328 1.217806 -0.246886 15 1 0 -1.311965 2.144124 0.201621 16 1 0 -0.825562 1.299191 -1.324881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088587 0.000000 3 H 1.089882 1.811273 0.000000 4 C 1.407494 2.145464 2.149695 0.000000 5 H 2.143419 3.084645 2.458462 1.090539 0.000000 6 C 2.437250 2.742503 3.412463 1.407495 2.143421 7 H 3.412462 3.799353 4.290515 2.149696 2.458463 8 H 2.742502 2.599775 3.799352 2.145463 3.084644 9 C 1.967510 2.373562 2.445202 2.675403 3.197732 10 H 2.373565 3.120920 2.555912 2.807073 2.940843 11 H 2.445205 2.555911 2.651045 3.511449 4.072879 12 C 2.675405 2.807073 3.511449 2.909704 3.599725 13 H 3.197735 2.940844 4.072880 3.599725 4.452889 14 C 3.132298 3.459784 4.054144 2.675405 3.197735 15 H 4.054144 4.205598 5.043467 3.511450 4.072881 16 H 3.459785 4.061893 4.205599 2.807073 2.940844 6 7 8 9 10 6 C 0.000000 7 H 1.089882 0.000000 8 H 1.088587 1.811272 0.000000 9 C 3.132295 4.054143 3.459783 0.000000 10 H 3.459782 4.205598 4.061892 1.088587 0.000000 11 H 4.054143 5.043467 4.205599 1.089882 1.811273 12 C 2.675403 3.511449 2.807073 1.407494 2.145463 13 H 3.197732 4.072879 2.940844 2.143421 3.084644 14 C 1.967510 2.445205 2.373565 2.437249 2.742502 15 H 2.445202 2.651045 2.555912 3.412463 3.799352 16 H 2.373562 2.555911 3.120920 2.742504 2.599775 11 12 13 14 15 11 H 0.000000 12 C 2.149695 0.000000 13 H 2.458464 1.090539 0.000000 14 C 3.412462 1.407494 2.143419 0.000000 15 H 4.290516 2.149696 2.458461 1.089882 0.000000 16 H 3.799354 2.145464 3.084645 1.088587 1.811273 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 -0.950371 1.218605 0.254202 2 1 0 -0.814263 1.299871 1.331185 3 1 0 -1.311655 2.145231 -0.191535 4 6 0 -1.431400 -0.000029 -0.260171 5 1 0 -1.823190 -0.000037 -1.277903 6 6 0 -0.950318 -1.218644 0.254202 7 1 0 -1.311567 -2.145285 -0.191534 8 1 0 -0.814210 -1.299903 1.331185 9 6 0 0.950318 1.218644 -0.254202 10 1 0 0.814210 1.299903 -1.331186 11 1 0 1.311567 2.145285 0.191533 12 6 0 1.431399 0.000030 0.260172 13 1 0 1.823189 0.000037 1.277903 14 6 0 0.950371 -1.218605 -0.254202 15 1 0 1.311655 -2.145231 0.191536 16 1 0 0.814263 -1.299872 -1.331185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148379 4.0709603 2.4592878 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6289363754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\km1710\Desktop\M3\Chair\KM_CH_REOP_B.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 1 cycles Convg = 0.2434D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-14 2.09D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94236 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092114 0.375396 0.359563 0.552864 -0.053272 -0.047611 2 H 0.375396 0.575623 -0.041723 -0.033089 0.005619 -0.008052 3 H 0.359563 -0.041723 0.577365 -0.028095 -0.007270 0.005478 4 C 0.552864 -0.033089 -0.028095 4.831600 0.377857 0.552864 5 H -0.053272 0.005619 -0.007270 0.377857 0.616933 -0.053272 6 C -0.047611 -0.008052 0.005478 0.552864 -0.053272 5.092116 7 H 0.005478 -0.000122 -0.000204 -0.028095 -0.007270 0.359563 8 H -0.008052 0.004809 -0.000122 -0.033089 0.005619 0.375396 9 C 0.148789 -0.023418 -0.009393 -0.040064 -0.001121 -0.021659 10 H -0.023418 0.002412 -0.002091 -0.007663 0.001524 -0.000150 11 H -0.009393 -0.002091 -0.000789 0.002173 -0.000048 0.000565 12 C -0.040064 -0.007663 0.002173 -0.055275 -0.000547 -0.040064 13 H -0.001121 0.001524 -0.000048 -0.000547 0.000027 -0.001121 14 C -0.021659 -0.000150 0.000565 -0.040064 -0.001121 0.148789 15 H 0.000565 -0.000044 -0.000002 0.002173 -0.000048 -0.009393 16 H -0.000150 0.000066 -0.000044 -0.007663 0.001524 -0.023418 7 8 9 10 11 12 1 C 0.005478 -0.008052 0.148789 -0.023418 -0.009393 -0.040064 2 H -0.000122 0.004809 -0.023418 0.002412 -0.002091 -0.007663 3 H -0.000204 -0.000122 -0.009393 -0.002091 -0.000789 0.002173 4 C -0.028095 -0.033089 -0.040064 -0.007663 0.002173 -0.055275 5 H -0.007270 0.005619 -0.001121 0.001524 -0.000048 -0.000547 6 C 0.359563 0.375396 -0.021659 -0.000150 0.000565 -0.040064 7 H 0.577365 -0.041723 0.000565 -0.000044 -0.000002 0.002173 8 H -0.041723 0.575623 -0.000150 0.000066 -0.000044 -0.007663 9 C 0.000565 -0.000150 5.092115 0.375396 0.359563 0.552864 10 H -0.000044 0.000066 0.375396 0.575623 -0.041723 -0.033089 11 H -0.000002 -0.000044 0.359563 -0.041723 0.577365 -0.028095 12 C 0.002173 -0.007663 0.552864 -0.033089 -0.028095 4.831600 13 H -0.000048 0.001524 -0.053272 0.005619 -0.007270 0.377857 14 C -0.009393 -0.023418 -0.047611 -0.008052 0.005478 0.552864 15 H -0.000789 -0.002091 0.005478 -0.000122 -0.000204 -0.028095 16 H -0.002091 0.002412 -0.008052 0.004809 -0.000122 -0.033089 13 14 15 16 1 C -0.001121 -0.021659 0.000565 -0.000150 2 H 0.001524 -0.000150 -0.000044 0.000066 3 H -0.000048 0.000565 -0.000002 -0.000044 4 C -0.000547 -0.040064 0.002173 -0.007663 5 H 0.000027 -0.001121 -0.000048 0.001524 6 C -0.001121 0.148789 -0.009393 -0.023418 7 H -0.000048 -0.009393 -0.000789 -0.002091 8 H 0.001524 -0.023418 -0.002091 0.002412 9 C -0.053272 -0.047611 0.005478 -0.008052 10 H 0.005619 -0.008052 -0.000122 0.004809 11 H -0.007270 0.005478 -0.000204 -0.000122 12 C 0.377857 0.552864 -0.028095 -0.033089 13 H 0.616933 -0.053272 -0.007270 0.005619 14 C -0.053272 5.092114 0.359563 0.375396 15 H -0.007270 0.359563 0.577365 -0.041723 16 H 0.005619 0.375396 -0.041723 0.575623 Mulliken atomic charges: 1 1 C -0.330028 2 H 0.150902 3 H 0.144637 4 C -0.045886 5 H 0.114867 6 C -0.330029 7 H 0.144637 8 H 0.150901 9 C -0.330029 10 H 0.150901 11 H 0.144637 12 C -0.045887 13 H 0.114867 14 C -0.330028 15 H 0.144637 16 H 0.150902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 4 C 0.068981 6 C -0.034491 9 C -0.034491 12 C 0.068980 14 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126315 2 H -0.029317 3 H -0.001759 4 C -0.199728 5 H 0.009252 6 C 0.126314 7 H -0.001759 8 H -0.029317 9 C 0.126315 10 H -0.029317 11 H -0.001759 12 C -0.199729 13 H 0.009252 14 C 0.126314 15 H -0.001759 16 H -0.029317 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095239 2 H 0.000000 3 H 0.000000 4 C -0.190476 5 H 0.000000 6 C 0.095238 7 H 0.000000 8 H 0.000000 9 C 0.095238 10 H 0.000000 11 H 0.000000 12 C -0.190476 13 H 0.000000 14 C 0.095238 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0563 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= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= -0.0001 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= -0.0001 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0110 YYYY= -319.8150 ZZZZ= -91.2951 XXXY= -0.0010 XXXZ= 10.2052 YYYX= -0.0002 YYYZ= 0.0002 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4066 XXZZ= -73.1117 YYZZ= -70.6275 XXYZ= 0.0001 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306289363754D+02 E-N=-1.003393066699D+03 KE= 2.321957719879D+02 Exact polarizability: 72.864 0.000 75.898 6.017 0.000 53.231 Approx polarizability: 136.615 0.000 119.563 14.515 0.000 78.977 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.5342 -0.0004 0.0008 0.0008 21.8439 27.2488 Low frequencies --- 39.6920 194.4984 267.9713 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.5342 194.4984 267.9382 Red. masses -- 10.4777 2.1448 7.9640 Frc consts -- 1.9744 0.0478 0.3369 IR Inten -- 0.0828 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 2 1 -0.11 0.03 0.01 0.17 -0.20 0.15 0.14 0.04 -0.04 3 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.03 4 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 5 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 6 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 7 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.03 8 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 0.14 -0.04 -0.04 9 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 10 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 -0.14 0.04 0.04 11 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.03 12 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 13 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 14 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 15 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.03 16 1 -0.11 0.03 0.01 0.17 -0.20 0.15 -0.14 -0.04 0.04 4 5 6 A A A Frequencies -- 375.6134 387.7327 439.3669 Red. masses -- 1.9548 4.2985 1.7817 Frc consts -- 0.1625 0.3807 0.2026 IR Inten -- 3.3006 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 2 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 3 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 5 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 6 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 7 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 8 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 9 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 10 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 11 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 13 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 14 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 15 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 16 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9924 518.3561 780.3208 Red. masses -- 1.5360 2.7520 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2472 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 0.03 -0.02 2 1 -0.20 0.26 0.01 -0.07 0.14 0.08 0.12 -0.08 -0.03 3 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 -0.27 0.01 0.16 4 6 0.10 0.00 0.03 0.24 0.00 0.02 0.11 0.00 -0.05 5 1 0.39 0.00 -0.08 0.58 0.00 -0.12 -0.46 0.00 0.17 6 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 -0.03 -0.02 7 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 -0.27 -0.01 0.16 8 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 0.12 0.08 -0.03 9 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 0.03 0.02 10 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 -0.12 -0.08 0.03 11 1 0.00 0.03 -0.23 0.05 -0.01 0.04 0.27 0.01 -0.16 12 6 0.10 0.00 0.03 -0.24 0.00 -0.02 -0.11 0.00 0.05 13 1 0.39 0.00 -0.08 -0.58 0.00 0.12 0.46 0.00 -0.17 14 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 -0.03 0.02 15 1 0.00 -0.03 -0.23 0.05 0.01 0.04 0.27 -0.01 -0.16 16 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 -0.12 0.08 0.03 10 11 12 A A A Frequencies -- 791.4996 828.5266 882.7247 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.4220 0.0000 30.2611 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 -0.02 0.03 -0.05 0.00 0.04 -0.02 2 1 -0.11 0.04 0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01 3 1 0.33 0.03 -0.11 -0.19 0.12 0.27 -0.40 0.01 0.22 4 6 -0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 5 1 0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 6 6 0.05 0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 7 1 0.33 -0.03 -0.11 0.19 0.12 -0.27 0.40 0.01 -0.22 8 1 -0.11 -0.04 0.02 -0.27 -0.21 0.07 0.10 -0.12 -0.01 9 6 0.05 0.03 0.00 -0.02 -0.03 -0.05 0.00 0.04 0.02 10 1 -0.11 -0.04 0.02 0.27 0.21 -0.07 0.10 -0.12 -0.01 11 1 0.33 -0.03 -0.11 -0.19 -0.12 0.27 0.40 0.01 -0.22 12 6 -0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 13 1 0.40 0.00 -0.19 0.00 0.08 0.00 0.00 -0.16 0.00 14 6 0.05 -0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 15 1 0.33 0.03 -0.11 0.19 -0.12 -0.27 -0.40 0.01 0.22 16 1 -0.11 0.04 0.02 -0.27 0.21 0.07 -0.10 -0.12 0.01 13 14 15 A A A Frequencies -- 940.5653 988.7930 990.0072 Red. masses -- 1.2568 1.6867 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1094 0.0000 18.9013 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 2 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 3 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 4 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 5 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 6 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 7 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 8 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 9 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 10 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 11 1 0.20 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 12 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 13 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 14 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 15 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 16 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 16 17 18 A A A Frequencies -- 1002.1499 1036.7500 1053.4069 Red. masses -- 1.0373 1.6530 1.2821 Frc consts -- 0.6138 1.0468 0.8382 IR Inten -- 0.0000 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 2 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 3 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 5 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 6 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 7 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 8 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 9 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 10 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 11 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 13 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 14 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 15 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 16 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 19 20 21 A A A Frequencies -- 1056.0582 1127.1804 1127.5271 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.06 0.02 -0.02 -0.03 -0.03 -0.05 2 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 0.43 -0.02 -0.12 3 1 0.20 0.09 0.02 -0.34 -0.08 0.08 -0.07 -0.04 -0.01 4 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 5 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 6 6 0.01 0.01 -0.02 -0.06 0.02 0.02 -0.03 0.03 -0.05 7 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 -0.07 0.04 -0.01 8 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 0.43 0.02 -0.12 9 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 0.03 -0.03 0.05 10 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 11 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 0.07 -0.04 0.01 12 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 13 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 0.06 14 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 0.03 0.03 0.05 15 1 0.20 0.09 0.02 0.34 0.08 -0.08 0.07 0.04 0.01 16 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 -0.43 0.02 0.12 22 23 24 A A A Frequencies -- 1160.8378 1260.0167 1271.6606 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5141 1.4972 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 2 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 3 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 4 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 5 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 6 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 7 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 8 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 9 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 10 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 11 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 12 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 13 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 14 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 15 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 16 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.1189 1301.6563 1439.5474 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7090 0.5803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 2 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 3 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 4 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 5 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 6 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 7 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 8 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 9 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 10 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 11 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 12 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 13 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 14 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 15 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 16 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5585 1549.5189 1550.5104 Red. masses -- 1.2273 1.2601 1.2371 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3066 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 0.04 -0.01 -0.06 -0.04 2 1 -0.10 0.27 -0.02 0.09 -0.32 0.05 -0.09 0.32 -0.05 3 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 4 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 5 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 6 6 -0.01 0.00 0.02 0.01 -0.06 0.04 -0.01 0.06 -0.04 7 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 8 1 0.10 0.27 0.02 0.09 0.32 0.05 -0.09 -0.32 -0.05 9 6 0.01 0.00 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 10 1 -0.10 -0.27 -0.02 0.09 0.32 0.05 0.09 0.32 0.05 11 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 12 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 13 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 14 6 -0.01 0.00 0.02 0.01 0.06 0.04 0.01 0.06 0.04 15 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 16 1 0.10 -0.27 0.02 0.09 -0.32 0.05 0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.0676 1609.5407 3127.8823 Red. masses -- 1.6155 2.9395 1.0584 Frc consts -- 2.3048 4.4867 6.1007 IR Inten -- 0.0019 0.0000 0.0000 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 -0.02 2 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 3 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 6 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 7 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 8 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 9 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 10 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 11 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 14 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 15 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.16 16 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 34 35 36 A A A Frequencies -- 3128.9169 3132.0869 3132.6184 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1060 6.1111 6.1299 IR Inten -- 25.2932 52.7862 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 2 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 0.05 0.01 0.28 3 1 0.12 -0.31 0.16 0.11 -0.29 0.15 -0.11 0.29 -0.15 4 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 5 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 6 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 7 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 -0.11 -0.29 -0.15 8 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 0.05 -0.01 0.28 9 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 10 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 -0.05 0.01 -0.28 11 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 0.11 0.29 0.15 12 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 14 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 15 1 0.12 -0.31 0.16 0.11 -0.29 0.15 0.11 -0.29 0.15 16 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 -0.05 -0.01 -0.28 37 38 39 A A A Frequencies -- 3143.6705 3144.9512 3196.4087 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3382 6.3288 6.7111 IR Inten -- 21.8231 0.0000 11.1860 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 2 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 -0.05 -0.03 -0.34 3 1 0.01 -0.03 0.02 0.03 -0.07 0.04 -0.12 0.30 -0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 0.01 0.03 0.02 0.03 0.07 0.04 0.12 0.30 0.14 8 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 0.05 -0.03 0.34 11 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.12 0.30 0.14 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 -0.12 0.30 -0.14 16 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 -0.05 -0.03 -0.34 40 41 42 A A A Frequencies -- 3199.7246 3200.5398 3202.7658 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7221 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0440 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 1 0.05 0.03 0.34 0.05 0.03 0.36 -0.05 -0.03 -0.35 3 1 0.11 -0.30 0.14 0.11 -0.30 0.14 -0.11 0.28 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 7 1 0.11 0.30 0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 8 1 0.05 -0.03 0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 1 -0.05 0.03 -0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 11 1 -0.11 -0.30 -0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.11 0.30 -0.14 -0.11 0.30 -0.14 -0.11 0.28 -0.13 16 1 -0.05 -0.03 -0.34 -0.05 -0.03 -0.36 -0.05 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.73555 443.32076 733.84711 X 0.99990 -0.00002 0.01409 Y 0.00002 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21668 0.19538 0.11803 Rotational constants (GHZ): 4.51484 4.07096 2.45929 1 imaginary frequencies ignored. Zero-point vibrational energy 372963.4 (Joules/Mol) 89.14038 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.84 385.50 540.42 557.86 632.15 (Kelvin) 700.67 745.80 1122.71 1138.79 1192.06 1270.04 1353.26 1422.65 1424.40 1441.87 1491.65 1515.62 1519.43 1621.76 1622.26 1670.18 1812.88 1829.63 1866.26 1872.79 2071.19 2118.68 2229.41 2230.84 2238.83 2315.77 4500.32 4501.81 4506.37 4507.13 4523.03 4524.88 4598.91 4603.68 4604.86 4608.06 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147975 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.856 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.882899D-52 -52.054089 -119.858969 Total V=0 0.193281D+14 13.286189 30.592580 Vib (Bot) 0.234002D-64 -64.630781 -148.817873 Vib (Bot) 1 0.102731D+01 0.011700 0.026940 Vib (Bot) 2 0.722047D+00 -0.141434 -0.325665 Vib (Bot) 3 0.482832D+00 -0.316204 -0.728087 Vib (Bot) 4 0.463778D+00 -0.333690 -0.768349 Vib (Bot) 5 0.393653D+00 -0.404886 -0.932285 Vib (Bot) 6 0.341362D+00 -0.466785 -1.074812 Vib (Bot) 7 0.311865D+00 -0.506034 -1.165185 Vib (V=0) 0.512268D+01 0.709497 1.633677 Vib (V=0) 1 0.164252D+01 0.215511 0.496233 Vib (V=0) 2 0.137827D+01 0.139333 0.320827 Vib (V=0) 3 0.119507D+01 0.077394 0.178207 Vib (V=0) 4 0.118198D+01 0.072608 0.167187 Vib (V=0) 5 0.113637D+01 0.055519 0.127836 Vib (V=0) 6 0.110542D+01 0.043526 0.100221 Vib (V=0) 7 0.108929D+01 0.037142 0.085524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129091D+06 5.110895 11.768270 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001002 -0.000029340 0.000011625 2 1 0.000004429 0.000000072 -0.000003772 3 1 -0.000001048 0.000004990 -0.000000353 4 6 0.000012247 0.000000289 -0.000037478 5 1 -0.000004351 0.000000088 0.000008139 6 6 -0.000000110 0.000028918 0.000011775 7 1 -0.000001259 -0.000005048 -0.000000414 8 1 0.000004183 0.000000003 -0.000003886 9 6 0.000000268 -0.000029039 -0.000011944 10 1 -0.000004188 -0.000000007 0.000003972 11 1 0.000001242 0.000005023 0.000000449 12 6 -0.000012427 -0.000000124 0.000037488 13 1 0.000004336 -0.000000104 -0.000008086 14 6 0.000001117 0.000029447 -0.000011618 15 1 0.000001049 -0.000005063 0.000000335 16 1 -0.000004486 -0.000000106 0.000003767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037488 RMS 0.000012489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027132 RMS 0.000005391 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 --- -0.01959 0.00414 0.00588 0.00592 0.00642 Eigenvalues --- 0.01443 0.01527 0.01738 0.01808 0.01868 Eigenvalues --- 0.02091 0.02361 0.02419 0.02425 0.02628 Eigenvalues --- 0.04100 0.05829 0.06359 0.07188 0.07506 Eigenvalues --- 0.08589 0.08757 0.09066 0.09326 0.10859 Eigenvalues --- 0.10880 0.11462 0.13842 0.25468 0.25610 Eigenvalues --- 0.27647 0.28553 0.28625 0.29545 0.30260 Eigenvalues --- 0.32771 0.33919 0.34579 0.34980 0.38940 Eigenvalues --- 0.45137 0.47084 Eigenvectors required to have negative eigenvalues: R4 R13 R6 R16 R8 1 0.36277 -0.36277 0.23093 -0.23093 0.23093 R14 R5 R17 R7 R15 1 -0.23093 0.13742 -0.13742 0.13742 -0.13742 Angle between quadratic step and forces= 75.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R2 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R3 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R4 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R5 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R6 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R7 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R8 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R9 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R10 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R11 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R12 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R13 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R14 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R15 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R16 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R17 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R18 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R19 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R20 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R21 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R22 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R23 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R24 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A4 1.45192 0.00000 0.00000 0.00000 0.00000 1.45193 A5 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A6 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A7 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A8 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A9 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A10 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A11 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A12 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A13 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A14 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A15 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A16 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A22 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A23 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A24 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A25 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A29 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A30 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A31 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A32 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A33 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A34 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A35 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A36 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A37 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A38 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A39 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A43 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A44 1.45192 0.00000 0.00000 0.00001 0.00001 1.45193 A45 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A46 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A47 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A48 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A49 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D2 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D3 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39475 D4 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D5 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D6 1.13764 0.00000 0.00000 0.00007 0.00007 1.13770 D7 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D8 1.57064 0.00000 0.00000 0.00005 0.00005 1.57068 D9 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D10 1.11330 0.00000 0.00000 0.00006 0.00006 1.11337 D11 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94287 D12 -3.09929 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D13 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72301 D14 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D15 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D16 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D17 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D18 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D19 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D20 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D21 1.13380 0.00000 0.00000 0.00009 0.00009 1.13390 D22 0.94285 0.00000 0.00000 0.00001 0.00001 0.94287 D23 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D24 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D25 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D26 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D27 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D28 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D29 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D30 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D31 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 D32 3.09929 0.00000 0.00000 0.00005 0.00005 3.09933 D33 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D34 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D35 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D36 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D37 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72301 D38 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D39 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D40 1.13381 0.00000 0.00000 0.00009 0.00009 1.13390 D41 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39475 D42 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-5.311302D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3736 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4452 -DE/DX = 0.0 ! ! R7 R(2,9) 2.3736 -DE/DX = 0.0 ! ! R8 R(3,9) 2.4452 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4075 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(6,14) 1.9675 -DE/DX = 0.0 ! ! R14 R(6,15) 2.4452 -DE/DX = 0.0 ! ! R15 R(6,16) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,14) 2.4452 -DE/DX = 0.0 ! ! R17 R(8,14) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0886 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R22 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4945 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9645 -DE/DX = 0.0 ! ! A3 A(2,1,10) 124.4235 -DE/DX = 0.0 ! ! A4 A(2,1,11) 83.1889 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.2534 -DE/DX = 0.0 ! ! A6 A(3,1,10) 86.7983 -DE/DX = 0.0 ! ! A7 A(3,1,11) 88.5074 -DE/DX = 0.0 ! ! A8 A(4,1,9) 103.6352 -DE/DX = 0.0 ! ! A9 A(4,1,10) 92.2714 -DE/DX = 0.0 ! ! A10 A(4,1,11) 129.4132 -DE/DX = 0.0 ! ! A11 A(10,1,11) 44.126 -DE/DX = 0.0 ! ! A12 A(1,4,5) 117.6354 -DE/DX = 0.0 ! ! A13 A(1,4,6) 119.951 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.6354 -DE/DX = 0.0 ! ! A15 A(4,6,7) 118.2534 -DE/DX = 0.0 ! ! A16 A(4,6,8) 117.9644 -DE/DX = 0.0 ! ! A17 A(4,6,14) 103.6353 -DE/DX = 0.0 ! ! A18 A(4,6,15) 129.4133 -DE/DX = 0.0 ! ! A19 A(4,6,16) 92.2715 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4944 -DE/DX = 0.0 ! ! A21 A(7,6,15) 88.5076 -DE/DX = 0.0 ! ! A22 A(7,6,16) 86.7983 -DE/DX = 0.0 ! ! A23 A(8,6,15) 83.189 -DE/DX = 0.0 ! ! A24 A(8,6,16) 124.4237 -DE/DX = 0.0 ! ! A25 A(15,6,16) 44.1261 -DE/DX = 0.0 ! ! A26 A(1,9,12) 103.6353 -DE/DX = 0.0 ! ! A27 A(2,9,3) 44.1261 -DE/DX = 0.0 ! ! A28 A(2,9,10) 124.4237 -DE/DX = 0.0 ! ! A29 A(2,9,11) 86.7984 -DE/DX = 0.0 ! ! A30 A(2,9,12) 92.2715 -DE/DX = 0.0 ! ! A31 A(3,9,10) 83.189 -DE/DX = 0.0 ! ! A32 A(3,9,11) 88.5075 -DE/DX = 0.0 ! ! A33 A(3,9,12) 129.4133 -DE/DX = 0.0 ! ! A34 A(10,9,11) 112.4944 -DE/DX = 0.0 ! ! A35 A(10,9,12) 117.9644 -DE/DX = 0.0 ! ! A36 A(11,9,12) 118.2534 -DE/DX = 0.0 ! ! A37 A(9,12,13) 117.6355 -DE/DX = 0.0 ! ! A38 A(9,12,14) 119.951 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6353 -DE/DX = 0.0 ! ! A40 A(6,14,12) 103.6352 -DE/DX = 0.0 ! ! A41 A(7,14,8) 44.126 -DE/DX = 0.0 ! ! A42 A(7,14,12) 129.4132 -DE/DX = 0.0 ! ! A43 A(7,14,15) 88.5074 -DE/DX = 0.0 ! ! A44 A(7,14,16) 83.1888 -DE/DX = 0.0 ! ! A45 A(8,14,12) 92.2714 -DE/DX = 0.0 ! ! A46 A(8,14,15) 86.7982 -DE/DX = 0.0 ! ! A47 A(8,14,16) 124.4235 -DE/DX = 0.0 ! ! A48 A(12,14,15) 118.2534 -DE/DX = 0.0 ! ! A49 A(12,14,16) 117.9646 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 163.6157 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -41.4311 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 22.6225 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.5757 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -89.7715 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 65.1817 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) -64.9623 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) 89.9909 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -91.1656 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 63.7876 -DE/DX = 0.0 ! ! D11 D(4,1,9,12) -54.0215 -DE/DX = 0.0 ! ! D12 D(1,4,6,7) -177.576 -DE/DX = 0.0 ! ! D13 D(1,4,6,8) 41.4312 -DE/DX = 0.0 ! ! D14 D(1,4,6,14) -65.1817 -DE/DX = 0.0 ! ! D15 D(1,4,6,15) -63.7876 -DE/DX = 0.0 ! ! D16 D(1,4,6,16) -89.991 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) -22.6228 -DE/DX = 0.0 ! ! D18 D(5,4,6,8) -163.6156 -DE/DX = 0.0 ! ! D19 D(5,4,6,14) 89.7715 -DE/DX = 0.0 ! ! D20 D(5,4,6,15) 91.1656 -DE/DX = 0.0 ! ! D21 D(5,4,6,16) 64.9622 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.0215 -DE/DX = 0.0 ! ! D23 D(1,9,12,13) -89.7715 -DE/DX = 0.0 ! ! D24 D(1,9,12,14) 65.1818 -DE/DX = 0.0 ! ! D25 D(2,9,12,13) -64.9622 -DE/DX = 0.0 ! ! D26 D(2,9,12,14) 89.991 -DE/DX = 0.0 ! ! D27 D(3,9,12,13) -91.1656 -DE/DX = 0.0 ! ! D28 D(3,9,12,14) 63.7877 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 163.6156 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -41.4312 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) 22.6228 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) 177.576 -DE/DX = 0.0 ! ! D33 D(9,12,14,6) -65.1817 -DE/DX = 0.0 ! ! D34 D(9,12,14,7) -63.7876 -DE/DX = 0.0 ! ! D35 D(9,12,14,8) -89.9909 -DE/DX = 0.0 ! ! D36 D(9,12,14,15) -177.5757 -DE/DX = 0.0 ! ! D37 D(9,12,14,16) 41.431 -DE/DX = 0.0 ! ! D38 D(13,12,14,6) 89.7716 -DE/DX = 0.0 ! ! D39 D(13,12,14,7) 91.1656 -DE/DX = 0.0 ! ! D40 D(13,12,14,8) 64.9624 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -22.6224 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -163.6157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-272|Freq|RB3LYP|6-31G(d)|C6H10|KM1710|30-Nov-2012|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||Tit le Card Required||0,1|C,0.9533267995,-1.2177926597,0.2468875759|H,0.82 55609998,-1.2991768167,1.3248831066|H,1.3119639547,-2.1441103553,-0.20 16188832|C,1.4293586227,0.0012507296,-0.2711531753|H,1.8133227126,0.00 1592768,-1.2918624332|C,0.9512078112,1.2194559449,0.2469094776|H,1.308 2376625,2.1464034682,-0.2015785651|H,0.8233040866,1.3005968616,1.32490 7162|C,-0.951209146,-1.2194422411,-0.2469079459|H,-0.8233053113,-1.300 5825808,-1.3249057782|H,-1.3082390097,-2.1463899394,0.2015795218|C,-1. 4293596596,-0.0012373268,0.2711550164|H,-1.8133237974,-0.0015793253,1. 2918641949|C,-0.9533283261,1.2178063243,-0.2468855775|H,-1.3119652793, 2.1441240313,0.2016213235|H,-0.8255621202,1.2991911171,-1.3248810203|| Version=EM64W-G09RevC.01|State=1-A|HF=-234.556983|RMSD=2.434e-009|RMSF =1.249e-005|ZeroPoint=0.1420542|Thermal=0.1479749|Dipole=0.0000004,-0. 0000006,-0.0000001|DipoleDeriv=0.2141573,-0.0462587,-0.046626,-0.13645 61,0.0520843,0.0652547,0.0788573,-0.0782052,0.112703,0.0096543,0.01010 85,0.0265729,0.0288513,0.0120182,-0.0130123,-0.0195646,0.0424808,-0.10 96239,0.057986,0.122766,0.0111047,0.0581787,-0.0818993,-0.0347702,0.01 8863,-0.0307953,0.0186355,-0.6960766,-0.0006241,-0.0211864,-0.0006224, 0.0232328,-0.0000185,-0.2921236,-0.0002539,0.073659,0.1324179,0.000103 9,0.0390544,0.0001032,0.0124269,0.0000349,0.1359274,0.0001192,-0.11708 86,0.2138403,0.0465418,-0.0465108,0.1367358,0.0524,-0.0653373,0.078723 7,0.0783411,0.112703,0.0582994,-0.1225238,0.0110418,-0.0579357,-0.0822 142,0.0347877,0.018808,0.0308259,0.0186368,0.0097216,-0.0101134,0.0265 494,-0.0288549,0.0119511,0.0130609,-0.0194913,-0.0425125,-0.1096247,0. 2138407,0.0465417,-0.0465109,0.1367358,0.0524002,-0.0653371,0.0787237, 0.0783414,0.1127032,0.0097215,-0.0101134,0.0265494,-0.0288549,0.011951 1,0.0130609,-0.0194913,-0.0425125,-0.1096248,0.0582994,-0.1225238,0.01 10418,-0.0579357,-0.0822142,0.0347877,0.018808,0.0308258,0.0186368,-0. 6960769,-0.0006243,-0.0211862,-0.0006223,0.0232326,-0.0000186,-0.29212 31,-0.0002542,0.0736585,0.1324178,0.0001039,0.0390544,0.0001032,0.0124 27,0.0000349,0.1359271,0.0001192,-0.1170883,0.2141567,-0.0462585,-0.04 66263,-0.1364561,0.052084,0.0652547,0.0788571,-0.0782049,0.1127026,0.0 579862,0.1227657,0.0111047,0.0581787,-0.0818991,-0.0347703,0.0188631,- 0.0307954,0.0186355,0.0096544,0.0101085,0.0265731,0.0288514,0.0120183, -0.0130122,-0.0195645,0.0424807,-0.1096236|Polar=72.7702818,-0.0026737 ,75.8979652,-6.1670962,-0.0051496,53.3247116|PG=C01 [X(C6H10)]|NImag=1 ||0.11698815,-0.04065777,0.67219943,-0.13848409,-0.01975457,0.60579950 ,-0.02741822,0.00619382,0.03420023,0.04679826,-0.00212355,-0.05784483, 0.01468054,0.00313382,0.05522786,0.04359828,0.01827691,-0.32849527,-0. 04257068,-0.01994440,0.34661729,-0.06236241,0.08730138,0.04640311,-0.0 0099266,0.00215607,0.00101296,0.06898834,0.07591138,-0.25276582,-0.097 06012,-0.00155718,0.00389079,0.00180207,-0.08324625,0.26993571,0.04697 450,-0.09680600,-0.10407153,0.01050599,-0.02632505,-0.00989018,-0.0467 1870,0.10592300,0.10399823,-0.07298076,-0.07410874,0.05256378,-0.00388 737,-0.00366471,0.00136213,0.00648034,0.01267145,-0.00605422,0.2769102 0,-0.01658254,-0.27558947,0.08548567,-0.01022171,0.00171818,-0.0022482 7,-0.01675708,-0.01882597,0.00874586,-0.00032530,0.65367318,0.04737855 ,0.09297631,-0.14227985,0.01591328,0.02859927,-0.00902737,-0.00653969, -0.01395930,0.00632414,-0.20519313,-0.00017785,0.57233937,-0.00072640, 0.00035127,0.01025831,0.00450450,-0.00085761,0.00124205,-0.00331565,-0 .00041521,-0.00183336,-0.06780081,-0.00000956,0.09071951,0.06562294,-0 .00829158,0.00153413,0.02913811,-0.00321237,-0.00423026,0.00169415,0.0 0061339,0.00127315,-0.00028220,-0.00000963,-0.05763878,0.00008073,0.00 000565,0.06017824,0.00332687,-0.00113793,-0.00992392,0.00306990,0.0022 3378,0.00107188,-0.00189167,0.00005237,0.00048543,0.10168659,0.0000903 3,-0.29041339,-0.11029208,-0.00009794,0.30659662,0.05173554,0.02089890 ,-0.00885313,-0.00747593,-0.00074306,-0.00169044,0.00019988,-0.0034161 7,0.00052832,-0.07313889,0.01693320,0.04754024,-0.00074014,0.00828750, 0.00332497,0.11684913,-0.02071711,-0.05260963,-0.00596866,0.00411263,0 .00132964,-0.00005427,-0.00089176,-0.00384930,0.00277329,0.07445898,-0 .27542680,-0.09289567,-0.00035545,0.00154846,0.00114393,0.03969654,0.6 7233661,-0.00886391,0.00595198,0.01243136,-0.00061811,0.00060700,0.000 80432,0.00337067,0.00352110,0.00055037,0.05271340,-0.08539614,-0.14228 299,0.01030892,-0.02911997,-0.00992436,-0.13851636,0.01951486,0.605799 54,0.00019234,0.00089875,0.00337680,-0.00006849,-0.00030613,0.00056834 ,0.00037584,0.00057194,0.00028508,0.00647317,0.01680120,-0.00656362,-0 .00331528,-0.00062132,-0.00189157,-0.06207977,-0.08697148,0.04623287,0 .06869997,0.00342317,-0.00384171,-0.00351533,-0.00002396,0.00018823,0. 00001628,-0.00056899,-0.00132128,0.00074174,-0.01262743,-0.01881889,0. 01394743,0.00040728,0.00127279,-0.00005564,-0.07558134,-0.25305199,0.0 9713742,0.08289791,0.27022788,0.00053318,-0.00277245,0.00055027,0.0000 7778,-0.00058015,0.00045298,0.00028636,-0.00074128,0.00073515,-0.00603 926,-0.00875678,0.00632422,-0.00183385,0.00027904,0.00048544,0.0468048 5,0.09688418,-0.10406757,-0.04653311,-0.10600048,0.10399396,-0.0074700 3,-0.00412792,-0.00061715,0.00143914,-0.00000485,-0.00068548,-0.000069 07,0.00002351,0.00007677,-0.00391148,0.01021166,0.01596315,0.00449739, 0.00322749,0.00307383,-0.02741108,-0.00614174,0.03422459,-0.00099159,0 .00154849,0.01046031,0.04680889,0.00072780,0.00132378,-0.00060806,0.00 000802,-0.00039164,0.00076312,0.00030568,0.00018879,0.00058028,0.00365 487,0.00174272,-0.02857142,0.00087275,-0.00422309,-0.00222854,0.002175 52,-0.05785112,-0.01461581,-0.00216454,0.00388925,0.02634352,-0.003147 51,0.05521621,-0.00169050,0.00005136,0.00080431,-0.00068418,-0.0007643 7,0.00010005,0.00056838,-0.00001530,0.00045299,0.00135828,0.00225079,- 0.00902791,0.00124500,-0.00169209,0.00107180,0.04362918,-0.01819584,-0 .32849577,0.00101603,-0.00180004,-0.00988973,-0.04260453,0.01986482,0. 34661788,0.09775396,0.04212992,0.00487249,-0.01635323,0.00174734,-0.00 403073,-0.01123081,-0.00093826,-0.00574052,-0.02692694,-0.07805956,0.0 0494427,0.00047081,-0.00020932,-0.00047677,-0.04821617,0.02660754,0.00 421331,0.00197977,0.00041700,0.00185585,0.00458391,0.00005425,0.001594 52,0.11684913,-0.04188515,-0.04346859,-0.00117684,0.00593605,-0.000646 15,0.00162589,0.01191870,0.00072649,0.00516952,-0.00122802,0.02598947, -0.00670615,0.00001996,0.00028900,0.00010930,0.02660754,-0.01610796,-0 .00029510,-0.00145618,0.00060760,-0.00092637,-0.00310352,0.00018427,-0 .00100208,0.03969650,0.67233726,0.00486966,0.00118507,-0.03328476,-0.0 1734161,0.00013802,-0.00356818,0.00476463,-0.00024904,0.00162040,0.003 87388,0.00152842,0.00055964,0.00041900,0.00000443,-0.00030058,0.004213 30,-0.00029510,-0.00017017,0.00022439,0.00004955,0.00005589,0.00012469 ,0.00003820,0.00027283,-0.13851648,0.01951500,0.60579931,-0.01633979,- 0.00596295,-0.01734144,-0.00272009,-0.00018807,-0.00040558,0.00127942, 0.00020056,0.00044879,0.00118607,0.00769721,-0.00276165,0.00000646,-0. 00022383,0.00040685,0.00458390,-0.00310352,0.00012469,-0.00030829,-0.0 0003001,-0.00024799,-0.00057985,0.00002147,-0.00011518,-0.02741114,-0. 00614175,0.03422460,0.04680893,-0.00177459,-0.00065953,-0.00016814,0.0 0018320,0.00008997,-0.00021284,0.00039908,-0.00000554,0.00030716,-0.00 156462,0.00043227,-0.00172913,0.00021527,0.00009221,0.00017914,0.00005 425,0.00018427,0.00003820,0.00003336,-0.00004569,-0.00000672,0.0000214 7,0.00001714,0.00006442,0.00217550,-0.05785114,-0.01461564,-0.00314748 ,0.05521623,-0.00402786,-0.00163280,-0.00356815,-0.00040595,0.00021213 ,0.00029025,-0.00002705,0.00037449,0.00031191,0.00077562,0.00239457,0. 00105611,-0.00051822,-0.00014423,0.00015461,0.00159452,-0.00100208,0.0 0027283,-0.00011353,0.00003418,-0.00010785,-0.00011518,0.00006442,-0.0 0004335,0.04362917,-0.01819568,-0.32849553,-0.04260453,0.01986464,0.34 661766,-0.01121162,-0.01193951,0.00476397,0.00128046,-0.00039684,-0.00 002641,0.00060062,0.00023663,0.00064943,-0.00136594,0.00217701,-0.0019 8093,0.00001490,0.00019786,0.00005447,0.00197978,-0.00145618,0.0002243 9,-0.00027610,0.00004133,-0.00006221,-0.00030829,0.00003336,-0.0001135 3,-0.06207977,-0.08697156,0.04623285,-0.00099160,-0.00216454,0.0010160 3,0.06869999,0.00091766,0.00070750,0.00025729,-0.00019834,-0.00000656, -0.00037455,-0.00023604,0.00025929,-0.00002980,-0.00040418,-0.00008795 ,-0.00039557,0.00001747,0.00002899,-0.00000518,0.00041699,0.00060760,0 .00004955,0.00004133,-0.00000743,-0.00000730,-0.00003001,-0.00004569,0 .00003418,-0.07558142,-0.25305223,0.09713740,0.00154849,0.00388924,-0. 00180003,0.08289800,0.27022811,-0.00573150,-0.00517950,0.00162030,0.00 044931,-0.00030638,0.00031190,0.00064937,0.00003093,0.00004216,-0.0006 3928,0.00181717,-0.00068085,-0.00002984,-0.00007742,0.00021810,0.00185 586,-0.00092637,0.00005589,-0.00006221,-0.00000730,-0.00004436,-0.0002 4799,-0.00000672,-0.00010785,0.04680485,0.09688416,-0.10406747,0.01046 032,0.02634353,-0.00988972,-0.04653310,-0.10600046,0.10399385,-0.02706 423,0.00113609,0.00387650,0.00119659,0.00156596,0.00077978,-0.00136285 ,0.00040198,-0.00063611,-0.01453589,0.00004227,-0.00025307,0.00072876, 0.00000106,-0.00017489,-0.02692692,-0.00122802,0.00387387,-0.00136594, -0.00040418,-0.00063927,0.00118607,-0.00156462,0.00077562,-0.07313886, 0.07445912,0.05271352,-0.00391148,0.00365488,0.00135828,0.00647316,-0. 01262743,-0.00603927,0.27691020,0.07796724,0.02612700,-0.00152119,-0.0 0769586,0.00042162,-0.00239329,-0.00217919,-0.00009101,-0.00181826,0.0 0004226,-0.06313875,-0.00000083,0.00000105,-0.00048682,-0.00000016,-0. 07805954,0.02598946,0.00152843,0.00217700,-0.00008795,0.00181717,0.007 69722,0.00043227,0.00239457,0.01693331,-0.27542721,-0.08539643,0.01021 164,0.00174272,0.00225079,0.01680122,-0.01881888,-0.00875679,-0.000325 50,0.65367363,0.00493405,0.00671515,0.00055973,-0.00276487,0.00172436, 0.00105608,-0.00198165,0.00039214,-0.00068087,-0.00025307,-0.00000086, 0.00575071,0.00064558,0.00000055,0.00042322,0.00494425,-0.00670615,0.0 0055964,-0.00198093,-0.00039557,-0.00068084,-0.00276164,-0.00172913,0. 00105611,0.04754031,-0.09289591,-0.14228308,0.01596315,-0.02857142,-0. 00902793,-0.00656362,0.01394742,0.00632422,-0.20519322,-0.00017758,0.5 7233948,0.00047049,-0.00001964,0.00041900,0.00000647,-0.00021540,-0.00 051849,0.00001528,-0.00001749,-0.00002997,0.00072875,0.00000105,0.0006 4558,-0.00043972,-0.00000034,-0.00020155,0.00047081,0.00001996,0.00041 900,0.00001490,0.00001747,-0.00002984,0.00000646,0.00021527,-0.0005182 2,-0.00074014,-0.00035545,0.01030891,0.00449739,0.00087275,0.00124500, -0.00331528,0.00040728,-0.00183385,-0.06780082,-0.00000956,0.09071959, 0.06562294,0.00020964,0.00028933,-0.00000370,0.00022368,0.00009223,0.0 0014333,-0.00019788,0.00002861,0.00007737,0.00000106,-0.00048682,0.000 00055,-0.00000034,-0.00004820,-0.00000018,-0.00020932,0.00028901,0.000 00443,0.00019786,0.00002899,-0.00007742,-0.00022383,0.00009221,-0.0001 4423,0.00828750,0.00154847,-0.02911996,0.00322749,-0.00422309,-0.00169 209,-0.00062132,0.00127279,0.00027905,-0.00000963,-0.05763876,0.000080 73,0.00000565,0.06017821,-0.00047658,-0.00011012,-0.00030058,0.0004071 7,-0.00017844,0.00015461,0.00005446,0.00000527,0.00021810,-0.00017489, -0.00000016,0.00042322,-0.00020155,-0.00000018,-0.00001699,-0.00047677 ,0.00010930,-0.00030058,0.00005447,-0.00000518,0.00021810,0.00040685,0 .00017914,0.00015461,0.00332498,0.00114392,-0.00992436,0.00307383,-0.0 0222854,0.00107180,-0.00189157,-0.00005564,0.00048544,0.10168663,0.000 09032,-0.29041347,-0.11029213,-0.00009793,0.30659670,-0.04812361,-0.02 666329,0.00421231,0.00457862,-0.00004666,0.00159280,0.00197796,-0.0004 1465,0.00185423,-0.02706418,0.07796720,0.00493402,0.00047049,0.0002096 4,-0.00047658,0.09775391,-0.04188513,0.00486962,-0.01121160,0.00091766 ,-0.00573149,-0.01633980,-0.00177459,-0.00402786,0.05173553,-0.0207171 2,-0.00886390,-0.00747002,0.00072780,-0.00169050,0.00019234,0.00342316 ,0.00053318,-0.07298074,-0.01658253,0.04737851,-0.00072640,-0.00829158 ,0.00332688,0.11698807,-0.02666330,-0.01620053,0.00030214,0.00311116,0 .00018955,0.00100487,0.00145854,0.00060938,0.00092959,0.00113609,0.026 12699,0.00671514,-0.00001964,0.00028933,-0.00011012,0.04212989,-0.0434 6858,0.00118506,-0.01193949,0.00070750,-0.00517950,-0.00596296,-0.0006 5953,-0.00163280,0.02089893,-0.05260963,0.00595198,-0.00412791,0.00132 378,0.00005136,0.00089874,-0.00384170,-0.00277245,-0.07410871,-0.27558 956,0.09297632,0.00035126,0.00153412,-0.00113792,-0.04065760,0.6721993 1,0.00421232,0.00030215,-0.00017017,0.00012481,-0.00003799,0.00027285, 0.00022449,-0.00004915,0.00005591,0.00387650,-0.00152120,0.00055973,0. 00041900,-0.00000369,-0.00030058,0.00487246,-0.00117683,-0.03328474,0. 00476397,0.00025729,0.00162030,-0.01734143,-0.00016814,-0.00356815,-0. 00885314,-0.00596866,0.01243136,-0.00061715,-0.00060806,0.00080432,0.0 0337680,-0.00351533,0.00055026,0.05256373,0.08548567,-0.14227980,0.010 25830,0.02913810,-0.00992391,-0.13848410,-0.01975472,0.60579942,0.0019 7796,0.00145853,0.00022449,-0.00030828,-0.00003381,-0.00011347,-0.0002 7595,-0.00004179,-0.00006222,-0.00136286,-0.00217919,-0.00198164,0.000 01528,-0.00019788,0.00005446,-0.01123080,0.01191868,0.00476464,0.00060 062,-0.00023604,0.00064937,0.00127942,0.00039908,-0.00002705,0.0001998 8,-0.00089176,0.00337067,-0.00006907,0.00030567,0.00056838,0.00037584, -0.00056899,0.00028636,0.00648032,-0.01675706,-0.00653969,-0.00331564, 0.00061338,-0.00189167,-0.06236236,0.08730122,0.04640308,0.06898829,-0 .00041465,0.00060938,-0.00004915,0.00002956,-0.00004570,-0.00003437,-0 .00004179,-0.00000758,0.00000720,0.00040198,-0.00009100,0.00039214,-0. 00001749,0.00002861,0.00000527,-0.00093826,0.00072648,-0.00024904,0.00 023663,0.00025929,0.00003093,0.00020056,-0.00000554,0.00037449,-0.0034 1617,-0.00384930,0.00352110,0.00002351,0.00018879,-0.00001530,0.000571 94,-0.00132128,-0.00074128,0.01267143,-0.01882595,-0.01395929,-0.00041 521,0.00127315,0.00005237,0.07591126,-0.25276560,-0.09706012,-0.083246 12,0.26993546,0.00185423,0.00092959,0.00005591,-0.00024800,0.00000629, -0.00010785,-0.00006222,0.00000720,-0.00004436,-0.00063611,-0.00181826 ,-0.00068087,-0.00002997,0.00007737,0.00021810,-0.00574051,0.00516952, 0.00162040,0.00064943,-0.00002980,0.00004216,0.00044879,0.00030716,0.0 0031191,0.00052832,0.00277329,0.00055037,0.00007677,0.00058028,0.00045 299,0.00028508,0.00074174,0.00073515,-0.00605422,0.00874585,0.00632413 ,-0.00183336,-0.00028220,0.00048543,0.04697449,-0.09680598,-0.10407157 ,-0.04671868,0.10592298,0.10399829,0.00457862,0.00311116,0.00012481,-0 .00057977,-0.00002250,-0.00011507,-0.00030828,0.00002956,-0.00024800,0 .00119659,-0.00769586,-0.00276487,0.00000647,0.00022368,0.00040717,-0. 01635324,0.00593606,-0.01734160,0.00128046,-0.00019834,0.00044931,-0.0 0272008,0.00018320,-0.00040594,-0.00747593,0.00411263,-0.00061811,0.00 143914,0.00000802,-0.00068418,-0.00006849,-0.00002396,0.00007778,-0.00 388737,-0.01022171,0.01591325,0.00450450,-0.00321237,0.00306989,-0.027 41822,0.00619378,0.03420035,-0.00099266,-0.00155718,0.01050598,0.04679 827,-0.00004666,0.00018955,-0.00003799,-0.00002250,0.00001707,-0.00006 461,-0.00003381,-0.00004570,0.00000629,0.00156596,0.00042162,0.0017243 6,-0.00021540,0.00009223,-0.00017844,0.00174734,-0.00064614,0.00013803 ,-0.00039684,-0.00000656,-0.00030638,-0.00018807,0.00008997,0.00021213 ,-0.00074307,0.00132964,0.00060700,-0.00000485,-0.00039164,-0.00076437 ,-0.00030613,0.00018823,-0.00058015,-0.00366470,0.00171817,0.02859924, -0.00085760,-0.00423026,0.00223378,-0.00212358,-0.05784483,0.01468070, 0.00215607,0.00389079,-0.02632503,0.00313384,0.05522786,0.00159280,0.0 0100487,0.00027285,-0.00011507,-0.00006461,-0.00004335,-0.00011347,-0. 00003437,-0.00010785,0.00077978,-0.00239329,0.00105608,-0.00051848,0.0 0014333,0.00015461,-0.00403075,0.00162589,-0.00356818,-0.00002641,-0.0 0037455,0.00031190,-0.00040558,-0.00021284,0.00029025,-0.00169044,-0.0 0005427,0.00080432,-0.00068548,0.00076312,0.00010005,0.00056834,0.0000 1628,0.00045298,0.00136213,-0.00224826,-0.00902734,0.00124205,0.001694 14,0.00107188,0.04359837,0.01827705,-0.32849522,0.00101297,0.00180207, -0.00989019,-0.04257076,-0.01994456,0.34661722||0.00000100,0.00002934, -0.00001162,-0.00000443,-0.00000007,0.00000377,0.00000105,-0.00000499, 0.00000035,-0.00001225,-0.00000029,0.00003748,0.00000435,-0.00000009,- 0.00000814,0.00000011,-0.00002892,-0.00001177,0.00000126,0.00000505,0. 00000041,-0.00000418,0.,0.00000389,-0.00000027,0.00002904,0.00001194,0 .00000419,0.,-0.00000397,-0.00000124,-0.00000502,-0.00000045,0.0000124 3,0.00000012,-0.00003749,-0.00000434,0.00000010,0.00000809,-0.00000112 ,-0.00002945,0.00001162,-0.00000105,0.00000506,-0.00000033,0.00000449, 0.00000011,-0.00000377|||@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 5 minutes 11.6 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 9 18:24:14 2014.