Entering Link 1 = C:\G09W\l1.exe PID= 2764. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Cope_Rearrangement\Chair_TS\CHAIR_TS_DFT_6_31G_FREQ.chk ---------------------------------- # freq=modredundant b3lyp/6-31g(d) ---------------------------------- 1/10=4,18=120,30=1,38=1/1,3; 2/12=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=5,98=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; 1/10=4,30=1/3; 99//99; ---------------------------- Chair TS DFT 6-31G frequency ---------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.43141 0. -0.26019 C -0.9504 -1.21866 0.2542 H -1.82322 0.00001 -1.2779 H -0.81429 -1.29994 1.33118 H -1.31168 -2.14526 -0.19158 C -0.9504 1.21866 0.25421 H -1.31169 2.14526 -0.19154 H -0.81427 1.29992 1.33119 C 1.43141 0. 0.26019 C 0.9504 -1.21866 -0.2542 H 1.82322 0.00001 1.2779 H 0.81429 -1.29994 -1.33118 H 1.31168 -2.14526 0.19158 C 0.9504 1.21866 -0.25421 H 1.31169 2.14526 0.19154 H 0.81427 1.29992 -1.33119 The following ModRedundant input section has been read: B 6 14 D B 2 10 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0886 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.9676 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.3736 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.4453 calculate D2E/DX2 analytically ! ! R9 R(4,10) 2.3736 calculate D2E/DX2 analytically ! ! R10 R(5,10) 2.4453 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) 1.9676 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.4453 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.3736 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.4453 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.3736 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.4075 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0905 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.4075 calculate D2E/DX2 analytically ! ! R21 R(10,12) 1.0886 calculate D2E/DX2 analytically ! ! R22 R(10,13) 1.0899 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) 117.6356 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.9532 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 117.6356 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 117.9656 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 118.252 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 103.6336 calculate D2E/DX2 analytically ! ! A7 A(1,2,12) 92.271 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 129.41 calculate D2E/DX2 analytically ! ! A9 A(4,2,5) 112.496 calculate D2E/DX2 analytically ! ! A10 A(4,2,12) 124.4216 calculate D2E/DX2 analytically ! ! A11 A(4,2,13) 83.1875 calculate D2E/DX2 analytically ! ! A12 A(5,2,12) 86.7983 calculate D2E/DX2 analytically ! ! A13 A(5,2,13) 88.5109 calculate D2E/DX2 analytically ! ! A14 A(12,2,13) 44.1245 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 118.2521 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 117.9655 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 103.633 calculate D2E/DX2 analytically ! ! A18 A(1,6,15) 129.4093 calculate D2E/DX2 analytically ! ! A19 A(1,6,16) 92.2697 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 112.4963 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 88.5107 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 86.7994 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 83.1881 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 124.4214 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 44.1244 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 117.6356 calculate D2E/DX2 analytically ! ! A27 A(10,9,14) 119.9532 calculate D2E/DX2 analytically ! ! A28 A(11,9,14) 117.6356 calculate D2E/DX2 analytically ! ! A29 A(2,10,9) 103.6335 calculate D2E/DX2 analytically ! ! A30 A(4,10,5) 44.1245 calculate D2E/DX2 analytically ! ! A31 A(4,10,9) 92.2709 calculate D2E/DX2 analytically ! ! A32 A(4,10,12) 124.4216 calculate D2E/DX2 analytically ! ! A33 A(4,10,13) 86.7981 calculate D2E/DX2 analytically ! ! A34 A(5,10,9) 129.4099 calculate D2E/DX2 analytically ! ! A35 A(5,10,12) 83.1876 calculate D2E/DX2 analytically ! ! A36 A(5,10,13) 88.5109 calculate D2E/DX2 analytically ! ! A37 A(9,10,12) 117.9656 calculate D2E/DX2 analytically ! ! A38 A(9,10,13) 118.252 calculate D2E/DX2 analytically ! ! A39 A(12,10,13) 112.4961 calculate D2E/DX2 analytically ! ! A40 A(6,14,9) 103.6329 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 44.1244 calculate D2E/DX2 analytically ! ! A42 A(7,14,9) 129.4092 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 88.5107 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 83.1882 calculate D2E/DX2 analytically ! ! A45 A(8,14,9) 92.2696 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 86.7993 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 124.4215 calculate D2E/DX2 analytically ! ! A48 A(9,14,15) 118.2522 calculate D2E/DX2 analytically ! ! A49 A(9,14,16) 117.9655 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 112.4963 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -163.6134 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -22.6178 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,10) 89.7755 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,12) 64.9668 calculate D2E/DX2 analytically ! ! D5 D(3,1,2,13) 91.1714 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,4) 41.4269 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,5) -177.5775 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,10) -65.1842 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,12) -89.9929 calculate D2E/DX2 analytically ! ! D10 D(6,1,2,13) -63.7884 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 177.5783 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -41.4255 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,14) 65.1849 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,15) 63.7901 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,16) 89.9931 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) 22.6186 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 163.6148 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,14) -89.7748 calculate D2E/DX2 analytically ! ! D19 D(3,1,6,15) -91.1696 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,16) -64.9666 calculate D2E/DX2 analytically ! ! D21 D(1,2,10,9) 54.0201 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -54.0218 calculate D2E/DX2 analytically ! ! D23 D(11,9,10,2) 89.7753 calculate D2E/DX2 analytically ! ! D24 D(11,9,10,4) 64.9666 calculate D2E/DX2 analytically ! ! D25 D(11,9,10,5) 91.1711 calculate D2E/DX2 analytically ! ! D26 D(11,9,10,12) -163.6135 calculate D2E/DX2 analytically ! ! D27 D(11,9,10,13) -22.6178 calculate D2E/DX2 analytically ! ! D28 D(14,9,10,2) -65.1844 calculate D2E/DX2 analytically ! ! D29 D(14,9,10,4) -89.9931 calculate D2E/DX2 analytically ! ! D30 D(14,9,10,5) -63.7886 calculate D2E/DX2 analytically ! ! D31 D(14,9,10,12) 41.4267 calculate D2E/DX2 analytically ! ! D32 D(14,9,10,13) -177.5775 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,6) 65.1851 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,7) 63.7903 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,8) 89.9933 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,15) 177.5784 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,16) -41.4254 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,6) -89.7746 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,7) -91.1695 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,8) -64.9664 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 22.6187 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 163.6149 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431409 0.000003 -0.260193 2 6 0 -0.950397 -1.218660 0.254198 3 1 0 -1.823223 0.000009 -1.277895 4 1 0 -0.814291 -1.299942 1.331175 5 1 0 -1.311678 -2.145258 -0.191577 6 6 0 -0.950397 1.218659 0.254213 7 1 0 -1.311687 2.145263 -0.191540 8 1 0 -0.814269 1.299919 1.331188 9 6 0 1.431408 0.000003 0.260194 10 6 0 0.950398 -1.218660 -0.254199 11 1 0 1.823218 0.000009 1.277897 12 1 0 0.814293 -1.299942 -1.331176 13 1 0 1.311677 -2.145258 0.191577 14 6 0 0.950398 1.218659 -0.254213 15 1 0 1.311686 2.145263 0.191540 16 1 0 0.814272 1.299919 -1.331188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407519 0.000000 3 H 1.090521 2.143429 0.000000 4 H 2.145494 1.088582 3.084650 0.000000 5 H 2.149695 1.089873 2.458442 1.811278 0.000000 6 C 1.407519 2.437319 2.143429 2.742576 3.412505 7 H 2.149695 3.412505 2.458445 3.799408 4.290521 8 H 2.145492 2.742568 3.084650 2.599861 3.799404 9 C 2.909729 2.675476 3.599770 2.807138 3.511519 10 C 2.675478 1.967610 3.197824 2.373635 2.445300 11 H 3.599766 3.197820 4.452932 2.940946 4.072972 12 H 2.807141 2.373636 2.940953 3.120961 2.555973 13 H 3.511518 2.445298 4.072974 2.555970 2.651188 14 C 2.675474 3.132416 3.197813 3.459904 4.054238 15 H 3.511520 4.054248 4.072961 4.205708 5.043549 16 H 2.807115 3.459877 2.940916 4.061979 4.205665 6 7 8 9 10 6 C 0.000000 7 H 1.089872 0.000000 8 H 1.088581 1.811279 0.000000 9 C 2.675473 3.511520 2.807111 0.000000 10 C 3.132416 4.054249 3.459876 1.407519 0.000000 11 H 3.197808 4.072958 2.940909 1.090520 2.143429 12 H 3.459905 4.205710 4.061979 2.145494 1.088582 13 H 4.054237 5.043549 4.205663 2.149695 1.089873 14 C 1.967618 2.445312 2.373636 1.407518 2.437319 15 H 2.445310 2.651195 2.555991 2.149695 3.412505 16 H 2.373638 2.555994 3.120960 2.145492 2.742567 11 12 13 14 15 11 H 0.000000 12 H 3.084650 0.000000 13 H 2.458442 1.811278 0.000000 14 C 2.143428 2.742576 3.412505 0.000000 15 H 2.458445 3.799408 4.290521 1.089871 0.000000 16 H 3.084650 2.599861 3.799404 1.088581 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431409 -0.000004 -0.260193 2 6 0 0.950398 1.218659 0.254198 3 1 0 1.823223 -0.000010 -1.277895 4 1 0 0.814292 1.299941 1.331175 5 1 0 1.311680 2.145257 -0.191577 6 6 0 0.950396 -1.218660 0.254213 7 1 0 1.311685 -2.145264 -0.191540 8 1 0 0.814268 -1.299920 1.331188 9 6 0 -1.431408 -0.000002 0.260194 10 6 0 -0.950397 1.218661 -0.254199 11 1 0 -1.823218 -0.000007 1.277897 12 1 0 -0.814292 1.299943 -1.331176 13 1 0 -1.311675 2.145259 0.191577 14 6 0 -0.950399 -1.218658 -0.254213 15 1 0 -1.311688 -2.145262 0.191540 16 1 0 -0.814273 -1.299918 -1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146402 4.0707292 2.4591528 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 230.6242679452 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=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) = -234.556983034 A.U. after 12 cycles Convg = 0.6577D-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 8.80D-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. 22 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= 1.54D-14 2.04D-08. Inverted reduced A of dimension 265 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 -0.80655 -0.74815 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36422 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26414 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06352 0.10946 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18921 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30419 0.31674 Alpha virt. eigenvalues -- 0.35232 0.35280 0.50256 0.51132 0.51634 Alpha virt. eigenvalues -- 0.52405 0.57505 0.57622 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64906 0.66889 0.74334 0.74747 Alpha virt. eigenvalues -- 0.79550 0.80637 0.81028 0.83902 0.85957 Alpha virt. eigenvalues -- 0.86125 0.87830 0.90602 0.93796 0.94168 Alpha virt. eigenvalues -- 0.94237 0.96055 0.97655 1.04810 1.16476 Alpha virt. eigenvalues -- 1.17992 1.22312 1.24478 1.37530 1.39591 Alpha virt. eigenvalues -- 1.40545 1.52919 1.56363 1.58510 1.71494 Alpha virt. eigenvalues -- 1.73396 1.74577 1.80034 1.80927 1.89201 Alpha virt. eigenvalues -- 1.95332 2.01547 2.04005 2.08510 2.08579 Alpha virt. eigenvalues -- 2.09167 2.24237 2.24529 2.26414 2.27463 Alpha virt. eigenvalues -- 2.28706 2.29590 2.30997 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58632 2.59395 2.76193 2.79157 2.81317 Alpha virt. eigenvalues -- 2.84711 4.14462 4.25297 4.26649 4.42180 Alpha virt. eigenvalues -- 4.42274 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831593 0.552859 0.377856 -0.033088 -0.028096 0.552862 2 C 0.552859 5.092106 -0.053271 0.375396 0.359564 -0.047607 3 H 0.377856 -0.053271 0.616925 0.005619 -0.007269 -0.053271 4 H -0.033088 0.375396 0.005619 0.575614 -0.041723 -0.008051 5 H -0.028096 0.359564 -0.007269 -0.041723 0.577362 0.005477 6 C 0.552862 -0.047607 -0.053271 -0.008051 0.005477 5.092106 7 H -0.028096 0.005477 -0.007269 -0.000122 -0.000204 0.359564 8 H -0.033088 -0.008051 0.005619 0.004808 -0.000122 0.375397 9 C -0.055266 -0.040058 -0.000546 -0.007661 0.002172 -0.040057 10 C -0.040058 0.148774 -0.001121 -0.023412 -0.009390 -0.021654 11 H -0.000546 -0.001121 0.000027 0.001524 -0.000048 -0.001121 12 H -0.007661 -0.023412 0.001524 0.002411 -0.002091 -0.000150 13 H 0.002172 -0.009390 -0.000048 -0.002091 -0.000788 0.000565 14 C -0.040057 -0.021654 -0.001121 -0.000150 0.000565 0.148770 15 H 0.002172 0.000565 -0.000048 -0.000044 -0.000002 -0.009389 16 H -0.007661 -0.000150 0.001524 0.000066 -0.000044 -0.023412 7 8 9 10 11 12 1 C -0.028096 -0.033088 -0.055266 -0.040058 -0.000546 -0.007661 2 C 0.005477 -0.008051 -0.040058 0.148774 -0.001121 -0.023412 3 H -0.007269 0.005619 -0.000546 -0.001121 0.000027 0.001524 4 H -0.000122 0.004808 -0.007661 -0.023412 0.001524 0.002411 5 H -0.000204 -0.000122 0.002172 -0.009390 -0.000048 -0.002091 6 C 0.359564 0.375397 -0.040057 -0.021654 -0.001121 -0.000150 7 H 0.577360 -0.041723 0.002172 0.000565 -0.000048 -0.000044 8 H -0.041723 0.575614 -0.007661 -0.000150 0.001524 0.000066 9 C 0.002172 -0.007661 4.831594 0.552859 0.377856 -0.033088 10 C 0.000565 -0.000150 0.552859 5.092105 -0.053271 0.375396 11 H -0.000048 0.001524 0.377856 -0.053271 0.616925 0.005619 12 H -0.000044 0.000066 -0.033088 0.375396 0.005619 0.575613 13 H -0.000002 -0.000044 -0.028096 0.359564 -0.007269 -0.041723 14 C -0.009389 -0.023412 0.552862 -0.047607 -0.053271 -0.008051 15 H -0.000788 -0.002090 -0.028096 0.005477 -0.007269 -0.000122 16 H -0.002090 0.002411 -0.033088 -0.008051 0.005619 0.004808 13 14 15 16 1 C 0.002172 -0.040057 0.002172 -0.007661 2 C -0.009390 -0.021654 0.000565 -0.000150 3 H -0.000048 -0.001121 -0.000048 0.001524 4 H -0.002091 -0.000150 -0.000044 0.000066 5 H -0.000788 0.000565 -0.000002 -0.000044 6 C 0.000565 0.148770 -0.009389 -0.023412 7 H -0.000002 -0.009389 -0.000788 -0.002090 8 H -0.000044 -0.023412 -0.002090 0.002411 9 C -0.028096 0.552862 -0.028096 -0.033088 10 C 0.359564 -0.047607 0.005477 -0.008051 11 H -0.007269 -0.053271 -0.007269 0.005619 12 H -0.041723 -0.008051 -0.000122 0.004808 13 H 0.577361 0.005477 -0.000204 -0.000122 14 C 0.005477 5.092106 0.359564 0.375397 15 H -0.000204 0.359564 0.577360 -0.041723 16 H -0.000122 0.375397 -0.041723 0.575613 Mulliken atomic charges: 1 1 C -0.045896 2 C -0.330028 3 H 0.114872 4 H 0.150903 5 H 0.144637 6 C -0.330028 7 H 0.144637 8 H 0.150903 9 C -0.045897 10 C -0.330028 11 H 0.114872 12 H 0.150903 13 H 0.144637 14 C -0.330028 15 H 0.144637 16 H 0.150903 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068976 2 C -0.034488 6 C -0.034488 9 C 0.068976 10 C -0.034488 14 C -0.034487 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.199706 2 C 0.126296 3 H 0.009252 4 H -0.029311 5 H -0.001758 6 C 0.126295 7 H -0.001756 8 H -0.029311 9 C -0.199707 10 C 0.126296 11 H 0.009253 12 H -0.029311 13 H -0.001758 14 C 0.126294 15 H -0.001756 16 H -0.029311 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.190454 2 C 0.095227 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.095227 7 H 0.000000 8 H 0.000000 9 C -0.190454 10 C 0.095227 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.095228 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0795 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= -42.3971 YY= -35.5128 ZZ= -36.3845 XY= 0.0000 XZ= -1.6707 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2989 YY= 2.5853 ZZ= 1.7136 XY= 0.0000 XZ= -1.6707 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0295 YYYY= -319.8283 ZZZZ= -91.2946 XXXY= 0.0000 XXXZ= -10.2070 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4102 XXZZ= -73.1143 YYZZ= -70.6288 XXYZ= 0.0000 YYXZ= -3.3163 ZZXY= 0.0000 N-N= 2.306242679452D+02 E-N=-1.003383619179D+03 KE= 2.321955526074D+02 Exact polarizability: 72.864 0.000 75.901 -6.017 0.000 53.231 Approx polarizability: 136.609 0.000 119.573 -14.514 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 --- -565.5700 -0.0011 -0.0009 -0.0003 22.0724 27.2860 Low frequencies --- 39.8199 194.5083 267.9012 ****** 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 -- -565.5700 194.5083 267.8677 Red. masses -- 10.4774 2.1448 7.9639 Frc consts -- 1.9746 0.0478 0.3367 IR Inten -- 0.0825 0.8668 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 2 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 0.38 0.00 0.08 3 1 0.00 0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 4 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 0.14 -0.04 0.04 5 1 0.14 0.03 -0.01 -0.01 0.05 0.33 0.24 0.02 0.03 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 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 10 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 11 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 12 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 -0.14 -0.04 -0.04 13 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -0.03 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 -- 375.6076 387.7153 439.3494 Red. masses -- 1.9545 4.2985 1.7816 Frc consts -- 0.1625 0.3807 0.2026 IR Inten -- 3.2964 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 2 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 3 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 4 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 5 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 6 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 7 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 8 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 9 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 10 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 11 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 12 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 13 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 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 -- 486.9475 518.3442 780.2284 Red. masses -- 1.5358 2.7513 1.3930 Frc consts -- 0.2146 0.4355 0.4996 IR Inten -- 1.2424 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 2 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 3 1 0.39 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 4 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 5 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.01 0.16 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 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 10 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 11 1 0.39 0.00 0.08 -0.58 0.00 -0.12 -0.46 0.00 -0.17 12 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 13 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.01 -0.16 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 -- 791.4316 828.4758 882.6459 Red. masses -- 1.7480 1.1727 1.1205 Frc consts -- 0.6451 0.4743 0.5143 IR Inten -- 168.3731 0.0000 30.2719 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 2 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 -0.04 0.02 3 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 0.16 0.00 4 1 0.11 0.04 0.02 0.27 0.21 0.07 -0.10 0.12 -0.01 5 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 -0.40 -0.01 -0.22 6 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 7 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 0.40 -0.01 0.22 8 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 9 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 10 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 11 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 0.16 0.00 12 1 0.11 -0.04 0.02 0.27 -0.21 0.07 0.10 0.12 0.01 13 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 0.40 -0.01 0.22 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 -- 940.5107 988.7248 989.9525 Red. masses -- 1.2569 1.6866 1.1776 Frc consts -- 0.6551 0.9714 0.6800 IR Inten -- 1.1047 0.0000 18.8991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 2 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 3 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 4 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 5 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 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 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 10 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 11 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 12 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 13 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 -0.20 0.07 -0.18 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 -- 1002.0938 1036.6969 1053.3412 Red. masses -- 1.0373 1.6532 1.2823 Frc consts -- 0.6137 1.0469 0.8382 IR Inten -- 0.0000 0.2441 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 2 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 3 1 0.00 -0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 4 1 0.24 -0.23 0.03 0.08 0.04 -0.01 -0.19 -0.01 -0.02 5 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 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 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 10 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 11 1 0.00 0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 12 1 0.24 0.23 0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 13 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 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 -- 1055.9815 1127.1039 1127.4569 Red. masses -- 1.0490 1.2298 1.2090 Frc consts -- 0.6892 0.9205 0.9055 IR Inten -- 1.4578 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 2 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 0.03 -0.03 -0.05 3 1 0.00 0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 4 1 -0.41 0.12 -0.09 -0.33 0.06 -0.04 -0.43 -0.02 -0.12 5 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 0.07 -0.04 -0.01 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 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 10 6 0.01 -0.01 0.02 0.06 0.02 0.02 -0.03 -0.03 0.05 11 1 0.00 0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 12 1 0.41 0.12 0.09 -0.33 -0.06 -0.04 0.43 -0.02 0.12 13 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 -0.07 -0.04 0.01 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 -- 1160.7622 1259.9620 1271.6247 Red. masses -- 1.3811 1.4098 1.8640 Frc consts -- 1.0964 1.3187 1.7759 IR Inten -- 0.5137 1.4984 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 2 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 3 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 0.16 4 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 5 1 0.18 0.06 0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 6 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 7 1 0.18 -0.06 0.15 -0.09 -0.08 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 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 10 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 11 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 -0.16 12 1 0.41 0.11 0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 13 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 14 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 15 1 0.18 0.06 0.15 0.09 -0.08 -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 -- 1297.0698 1301.6058 1439.5028 Red. masses -- 1.2889 2.0180 1.4089 Frc consts -- 1.2776 2.0144 1.7201 IR Inten -- 0.0000 1.7079 0.5809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 2 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 3 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 4 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 5 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 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 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 10 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 11 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 12 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 13 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 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 -- 1472.5237 1549.4857 1550.4794 Red. masses -- 1.2274 1.2600 1.2370 Frc consts -- 1.5680 1.7824 1.7521 IR Inten -- 0.0000 7.3066 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 2 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 3 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 4 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 5 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 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 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 10 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 11 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 12 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 13 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 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 -- 1556.0121 1609.4575 3127.9559 Red. masses -- 1.6151 2.9383 1.0583 Frc consts -- 2.3040 4.4844 6.1010 IR Inten -- 0.0019 0.0000 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 0.03 0.02 3 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 4 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 0.05 -0.02 -0.34 5 1 0.01 0.07 0.29 0.03 -0.01 -0.22 -0.11 -0.30 0.16 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 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 -0.03 0.02 11 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 12 1 -0.11 0.33 0.04 -0.04 0.31 0.07 0.05 0.02 -0.34 13 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 -0.11 0.30 0.16 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 -- 3129.0034 3132.1580 3132.7130 Red. masses -- 1.0585 1.0573 1.0601 Frc consts -- 6.1061 6.1114 6.1299 IR Inten -- 25.2813 52.7574 0.0030 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 2 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 3 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.28 4 1 -0.05 0.01 0.29 -0.05 0.02 0.35 0.05 -0.01 -0.28 5 1 0.12 0.31 -0.16 0.11 0.30 -0.15 -0.11 -0.29 0.15 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 0.30 0.15 8 1 -0.05 -0.01 0.30 0.05 0.02 -0.35 0.05 0.01 -0.29 9 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 10 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 11 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.28 12 1 -0.05 -0.01 0.29 0.05 0.02 -0.35 -0.05 -0.01 0.28 13 1 0.12 -0.31 -0.16 -0.11 0.30 0.15 0.11 -0.29 -0.15 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 0.30 -0.15 16 1 -0.05 0.01 0.30 -0.05 0.02 0.35 -0.05 0.01 0.29 37 38 39 A A A Frequencies -- 3143.8330 3145.1034 3196.4980 Red. masses -- 1.0886 1.0861 1.1149 Frc consts -- 6.3390 6.3298 6.7115 IR Inten -- 21.8071 0.0001 11.1951 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 3 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 4 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 -0.05 0.03 0.34 5 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 -0.12 -0.30 0.14 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 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 11 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 12 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 0.05 0.03 -0.34 13 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 0.12 -0.30 -0.14 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 -- 3199.8173 3200.6269 3202.8569 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7224 6.7233 6.7213 IR Inten -- 0.0000 0.0003 62.0418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 3 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 4 1 0.05 -0.03 -0.34 0.05 -0.03 -0.36 -0.05 0.03 0.35 5 1 0.11 0.30 -0.14 0.11 0.30 -0.14 -0.11 -0.28 0.13 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 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 11 1 -0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 0.16 12 1 -0.05 -0.03 0.34 0.05 0.03 -0.36 -0.05 -0.03 0.35 13 1 -0.11 0.30 0.14 0.11 -0.30 -0.14 -0.11 0.28 0.13 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 -0.29 0.14 -0.11 -0.28 0.13 16 1 -0.05 0.03 0.34 -0.05 0.03 0.35 -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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 399.75306 443.34593 733.88738 X 0.99990 0.00000 -0.01409 Y 0.00000 1.00000 0.00000 Z 0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19536 0.11802 Rotational constants (GHZ): 4.51464 4.07073 2.45915 1 imaginary frequencies ignored. Zero-point vibrational energy 372960.0 (Joules/Mol) 89.13957 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.85 385.40 540.41 557.84 632.13 (Kelvin) 700.61 745.78 1122.57 1138.69 1191.99 1269.93 1353.18 1422.55 1424.32 1441.79 1491.57 1515.52 1519.32 1621.65 1622.16 1670.08 1812.80 1829.58 1866.19 1872.72 2071.12 2118.63 2229.36 2230.79 2238.75 2315.65 4500.43 4501.93 4506.47 4507.27 4523.27 4525.10 4599.04 4603.82 4604.98 4608.19 Zero-point correction= 0.142053 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148918 Thermal correction to Gibbs Free Energy= 0.113168 Sum of electronic and zero-point Energies= -234.414930 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408065 Sum of electronic and thermal Free Energies= -234.443815 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.280 75.243 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.319 9.747 Vibration 1 0.635 1.848 2.184 Vibration 2 0.673 1.732 1.610 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 0.692 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.884371D-52 -52.053366 -119.857304 Total V=0 0.193336D+14 13.286314 30.592868 Vib (Bot) 0.234374D-64 -64.630091 -148.816285 Vib (Bot) 1 0.102725D+01 0.011676 0.026886 Vib (Bot) 2 0.722263D+00 -0.141305 -0.325366 Vib (Bot) 3 0.482841D+00 -0.316196 -0.728067 Vib (Bot) 4 0.463805D+00 -0.333665 -0.768292 Vib (Bot) 5 0.393674D+00 -0.404863 -0.932231 Vib (Bot) 6 0.341407D+00 -0.466728 -1.074681 Vib (Bot) 7 0.311875D+00 -0.506019 -1.165152 Vib (V=0) 0.512375D+01 0.709588 1.633886 Vib (V=0) 1 0.164247D+01 0.215498 0.496203 Vib (V=0) 2 0.137844D+01 0.139389 0.320955 Vib (V=0) 3 0.119508D+01 0.077397 0.178213 Vib (V=0) 4 0.118199D+01 0.072615 0.167202 Vib (V=0) 5 0.113638D+01 0.055524 0.127848 Vib (V=0) 6 0.110544D+01 0.043535 0.100244 Vib (V=0) 7 0.108929D+01 0.037145 0.085529 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129101D+06 5.110928 11.768348 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002144 0.000000606 -0.000004970 2 6 -0.000000102 0.000000133 -0.000001657 3 1 0.000002040 0.000000105 -0.000003030 4 1 -0.000003366 0.000000456 -0.000001997 5 1 0.000001099 -0.000000718 -0.000001854 6 6 -0.000001218 -0.000001814 -0.000001898 7 1 0.000001460 0.000001288 -0.000002205 8 1 -0.000003776 -0.000000052 -0.000001539 9 6 -0.000001906 0.000000437 0.000004565 10 6 -0.000000217 0.000000295 0.000001880 11 1 -0.000001853 0.000000040 0.000003346 12 1 0.000003412 0.000000514 0.000001926 13 1 -0.000000967 -0.000000833 0.000001880 14 6 0.000000796 -0.000001951 0.000001734 15 1 -0.000001238 0.000001587 0.000002463 16 1 0.000003693 -0.000000095 0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004970 RMS 0.000002025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001213 RMS 0.000000402 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01960 0.00414 0.00588 0.00591 0.00642 Eigenvalues --- 0.01443 0.01527 0.01737 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 0.10860 Eigenvalues --- 0.10881 0.11462 0.13842 0.25470 0.25611 Eigenvalues --- 0.27649 0.28555 0.28626 0.29546 0.30262 Eigenvalues --- 0.32773 0.33914 0.34582 0.34984 0.38936 Eigenvalues --- 0.45130 0.47078 Eigenvalue 1 is -1.96D-02 should be greater than 0.000000 Eigenvector: R13 R6 R16 R14 R10 1 -0.36277 0.36276 -0.23094 -0.23094 0.23093 R8 R15 R17 R7 R9 1 0.23093 -0.13742 -0.13742 0.13742 0.13742 Angle between quadratic step and forces= 37.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001758 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 2.65983 0.00000 0.00000 0.00000 0.00000 2.65983 R2 2.06079 0.00000 0.00000 0.00000 0.00000 2.06078 R3 2.65982 0.00000 0.00000 0.00000 0.00000 2.65982 R4 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R5 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R6 3.71824 0.00000 0.00000 -0.00002 -0.00002 3.71823 R7 4.48552 0.00000 0.00000 0.00000 0.00000 4.48552 R8 4.62094 0.00000 0.00000 -0.00002 -0.00002 4.62093 R9 4.48552 0.00000 0.00000 0.00000 0.00000 4.48552 R10 4.62095 0.00000 0.00000 -0.00002 -0.00002 4.62093 R11 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R12 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R13 3.71826 0.00000 0.00000 0.00000 0.00000 3.71825 R14 4.62097 0.00000 0.00000 -0.00002 -0.00002 4.62095 R15 4.48553 0.00000 0.00000 0.00001 0.00001 4.48553 R16 4.62097 0.00000 0.00000 -0.00002 -0.00002 4.62095 R17 4.48552 0.00000 0.00000 0.00001 0.00001 4.48553 R18 2.65983 0.00000 0.00000 0.00000 0.00000 2.65983 R19 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R20 2.65982 0.00000 0.00000 0.00000 0.00000 2.65982 R21 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R22 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A2 2.09358 0.00000 0.00000 -0.00002 -0.00002 2.09356 A3 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A4 2.05889 0.00000 0.00000 -0.00001 -0.00001 2.05887 A5 2.06389 0.00000 0.00000 0.00002 0.00002 2.06390 A6 1.80875 0.00000 0.00000 0.00000 0.00000 1.80874 A7 1.61043 0.00000 0.00000 -0.00002 -0.00002 1.61041 A8 2.25863 0.00000 0.00000 0.00000 0.00000 2.25863 A9 1.96343 0.00000 0.00000 -0.00001 -0.00001 1.96342 A10 2.17157 0.00000 0.00000 0.00001 0.00001 2.17158 A11 1.45190 0.00000 0.00000 0.00003 0.00003 1.45193 A12 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A13 1.54481 0.00000 0.00000 -0.00003 -0.00003 1.54478 A14 0.77012 0.00000 0.00000 0.00000 0.00000 0.77012 A15 2.06389 0.00000 0.00000 0.00002 0.00002 2.06391 A16 2.05889 0.00000 0.00000 -0.00001 -0.00001 2.05888 A17 1.80874 0.00000 0.00000 0.00000 0.00000 1.80874 A18 2.25862 0.00000 0.00000 0.00000 0.00000 2.25862 A19 1.61041 0.00000 0.00000 -0.00001 -0.00001 1.61041 A20 1.96343 0.00000 0.00000 -0.00001 -0.00001 1.96342 A21 1.54480 0.00000 0.00000 -0.00003 -0.00003 1.54478 A22 1.51494 0.00000 0.00000 0.00000 0.00000 1.51493 A23 1.45191 0.00000 0.00000 0.00002 0.00002 1.45192 A24 2.17156 0.00000 0.00000 0.00001 0.00001 2.17157 A25 0.77012 0.00000 0.00000 0.00000 0.00000 0.77012 A26 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A27 2.09358 0.00000 0.00000 -0.00002 -0.00002 2.09356 A28 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A29 1.80874 0.00000 0.00000 0.00000 0.00000 1.80874 A30 0.77012 0.00000 0.00000 0.00000 0.00000 0.77012 A31 1.61043 0.00000 0.00000 -0.00002 -0.00002 1.61041 A32 2.17157 0.00000 0.00000 0.00001 0.00001 2.17158 A33 1.51491 0.00000 0.00000 0.00002 0.00002 1.51494 A34 2.25863 0.00000 0.00000 0.00000 0.00000 2.25863 A35 1.45190 0.00000 0.00000 0.00003 0.00003 1.45193 A36 1.54481 0.00000 0.00000 -0.00003 -0.00003 1.54478 A37 2.05889 0.00000 0.00000 -0.00001 -0.00001 2.05887 A38 2.06389 0.00000 0.00000 0.00002 0.00002 2.06390 A39 1.96343 0.00000 0.00000 -0.00001 -0.00001 1.96342 A40 1.80874 0.00000 0.00000 0.00000 0.00000 1.80874 A41 0.77012 0.00000 0.00000 0.00000 0.00000 0.77012 A42 2.25862 0.00000 0.00000 0.00001 0.00001 2.25862 A43 1.54480 0.00000 0.00000 -0.00003 -0.00003 1.54478 A44 1.45191 0.00000 0.00000 0.00001 0.00001 1.45192 A45 1.61041 0.00000 0.00000 0.00000 0.00000 1.61041 A46 1.51493 0.00000 0.00000 0.00000 0.00000 1.51493 A47 2.17157 0.00000 0.00000 0.00001 0.00001 2.17157 A48 2.06389 0.00000 0.00000 0.00002 0.00002 2.06391 A49 2.05889 0.00000 0.00000 -0.00001 -0.00001 2.05888 A50 1.96343 0.00000 0.00000 -0.00001 -0.00001 1.96342 D1 -2.85559 0.00000 0.00000 0.00000 0.00000 -2.85559 D2 -0.39475 0.00000 0.00000 0.00000 0.00000 -0.39476 D3 1.56688 0.00000 0.00000 0.00000 0.00000 1.56688 D4 1.13388 0.00000 0.00000 0.00001 0.00001 1.13389 D5 1.59124 0.00000 0.00000 -0.00003 -0.00003 1.59121 D6 0.72304 0.00000 0.00000 -0.00002 -0.00002 0.72302 D7 -3.09931 0.00000 0.00000 -0.00002 -0.00002 -3.09934 D8 -1.13768 0.00000 0.00000 -0.00002 -0.00002 -1.13770 D9 -1.57067 0.00000 0.00000 -0.00001 -0.00001 -1.57068 D10 -1.11332 0.00000 0.00000 -0.00005 -0.00005 -1.11337 D11 3.09933 0.00000 0.00000 0.00000 0.00000 3.09933 D12 -0.72301 0.00000 0.00000 0.00000 0.00000 -0.72301 D13 1.13769 0.00000 0.00000 0.00001 0.00001 1.13770 D14 1.11335 0.00000 0.00000 0.00002 0.00002 1.11337 D15 1.57068 0.00000 0.00000 0.00000 0.00000 1.57068 D16 0.39477 0.00000 0.00000 -0.00002 -0.00002 0.39475 D17 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85560 D18 -1.56687 0.00000 0.00000 -0.00001 -0.00001 -1.56688 D19 -1.59121 0.00000 0.00000 0.00000 0.00000 -1.59121 D20 -1.13388 0.00000 0.00000 -0.00002 -0.00002 -1.13390 D21 0.94283 0.00000 0.00000 0.00004 0.00004 0.94287 D22 -0.94286 0.00000 0.00000 -0.00001 -0.00001 -0.94287 D23 1.56687 0.00000 0.00000 0.00000 0.00000 1.56688 D24 1.13388 0.00000 0.00000 0.00001 0.00001 1.13389 D25 1.59124 0.00000 0.00000 -0.00003 -0.00003 1.59121 D26 -2.85560 0.00000 0.00000 0.00001 0.00001 -2.85559 D27 -0.39475 0.00000 0.00000 0.00000 0.00000 -0.39476 D28 -1.13768 0.00000 0.00000 -0.00002 -0.00002 -1.13770 D29 -1.57068 0.00000 0.00000 -0.00001 -0.00001 -1.57068 D30 -1.11332 0.00000 0.00000 -0.00005 -0.00005 -1.11337 D31 0.72303 0.00000 0.00000 -0.00001 -0.00001 0.72302 D32 -3.09931 0.00000 0.00000 -0.00002 -0.00002 -3.09934 D33 1.13769 0.00000 0.00000 0.00000 0.00000 1.13770 D34 1.11335 0.00000 0.00000 0.00002 0.00002 1.11337 D35 1.57068 0.00000 0.00000 0.00000 0.00000 1.57068 D36 3.09933 0.00000 0.00000 0.00000 0.00000 3.09933 D37 -0.72301 0.00000 0.00000 0.00000 0.00000 -0.72301 D38 -1.56686 0.00000 0.00000 -0.00002 -0.00002 -1.56688 D39 -1.59121 0.00000 0.00000 0.00000 0.00000 -1.59121 D40 -1.13388 0.00000 0.00000 -0.00002 -0.00002 -1.13390 D41 0.39477 0.00000 0.00000 -0.00002 -0.00002 0.39475 D42 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85560 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-2.957366D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0886 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0899 -DE/DX = 0.0 ! ! R6 R(2,10) 1.9676 -DE/DX = 0.0 ! ! R7 R(2,12) 2.3736 -DE/DX = 0.0 ! ! R8 R(2,13) 2.4453 -DE/DX = 0.0 ! ! R9 R(4,10) 2.3736 -DE/DX = 0.0 ! ! R10 R(5,10) 2.4453 -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) 1.9676 -DE/DX = 0.0 ! ! R14 R(6,15) 2.4453 -DE/DX = 0.0 ! ! R15 R(6,16) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,14) 2.4453 -DE/DX = 0.0 ! ! R17 R(8,14) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R21 R(10,12) 1.0886 -DE/DX = 0.0 ! ! R22 R(10,13) 1.0899 -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) 117.6356 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.9532 -DE/DX = 0.0 ! ! A3 A(3,1,6) 117.6356 -DE/DX = 0.0 ! ! A4 A(1,2,4) 117.9656 -DE/DX = 0.0 ! ! A5 A(1,2,5) 118.252 -DE/DX = 0.0 ! ! A6 A(1,2,10) 103.6336 -DE/DX = 0.0 ! ! A7 A(1,2,12) 92.271 -DE/DX = 0.0 ! ! A8 A(1,2,13) 129.41 -DE/DX = 0.0 ! ! A9 A(4,2,5) 112.496 -DE/DX = 0.0 ! ! A10 A(4,2,12) 124.4216 -DE/DX = 0.0 ! ! A11 A(4,2,13) 83.1875 -DE/DX = 0.0 ! ! A12 A(5,2,12) 86.7983 -DE/DX = 0.0 ! ! A13 A(5,2,13) 88.5109 -DE/DX = 0.0 ! ! A14 A(12,2,13) 44.1245 -DE/DX = 0.0 ! ! A15 A(1,6,7) 118.2521 -DE/DX = 0.0 ! ! A16 A(1,6,8) 117.9655 -DE/DX = 0.0 ! ! A17 A(1,6,14) 103.633 -DE/DX = 0.0 ! ! A18 A(1,6,15) 129.4093 -DE/DX = 0.0 ! ! A19 A(1,6,16) 92.2697 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4963 -DE/DX = 0.0 ! ! A21 A(7,6,15) 88.5107 -DE/DX = 0.0 ! ! A22 A(7,6,16) 86.7994 -DE/DX = 0.0 ! ! A23 A(8,6,15) 83.1881 -DE/DX = 0.0 ! ! A24 A(8,6,16) 124.4214 -DE/DX = 0.0 ! ! A25 A(15,6,16) 44.1244 -DE/DX = 0.0 ! ! A26 A(10,9,11) 117.6356 -DE/DX = 0.0 ! ! A27 A(10,9,14) 119.9532 -DE/DX = 0.0 ! ! A28 A(11,9,14) 117.6356 -DE/DX = 0.0 ! ! A29 A(2,10,9) 103.6335 -DE/DX = 0.0 ! ! A30 A(4,10,5) 44.1245 -DE/DX = 0.0 ! ! A31 A(4,10,9) 92.2709 -DE/DX = 0.0 ! ! A32 A(4,10,12) 124.4216 -DE/DX = 0.0 ! ! A33 A(4,10,13) 86.7981 -DE/DX = 0.0 ! ! A34 A(5,10,9) 129.4099 -DE/DX = 0.0 ! ! A35 A(5,10,12) 83.1876 -DE/DX = 0.0 ! ! A36 A(5,10,13) 88.5109 -DE/DX = 0.0 ! ! A37 A(9,10,12) 117.9656 -DE/DX = 0.0 ! ! A38 A(9,10,13) 118.252 -DE/DX = 0.0 ! ! A39 A(12,10,13) 112.4961 -DE/DX = 0.0 ! ! A40 A(6,14,9) 103.6329 -DE/DX = 0.0 ! ! A41 A(7,14,8) 44.1244 -DE/DX = 0.0 ! ! A42 A(7,14,9) 129.4092 -DE/DX = 0.0 ! ! A43 A(7,14,15) 88.5107 -DE/DX = 0.0 ! ! A44 A(7,14,16) 83.1882 -DE/DX = 0.0 ! ! A45 A(8,14,9) 92.2696 -DE/DX = 0.0 ! ! A46 A(8,14,15) 86.7993 -DE/DX = 0.0 ! ! A47 A(8,14,16) 124.4215 -DE/DX = 0.0 ! ! A48 A(9,14,15) 118.2522 -DE/DX = 0.0 ! ! A49 A(9,14,16) 117.9655 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4963 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -163.6134 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -22.6178 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) 89.7755 -DE/DX = 0.0 ! ! D4 D(3,1,2,12) 64.9668 -DE/DX = 0.0 ! ! D5 D(3,1,2,13) 91.1714 -DE/DX = 0.0 ! ! D6 D(6,1,2,4) 41.4269 -DE/DX = 0.0 ! ! D7 D(6,1,2,5) -177.5775 -DE/DX = 0.0 ! ! D8 D(6,1,2,10) -65.1842 -DE/DX = 0.0 ! ! D9 D(6,1,2,12) -89.9929 -DE/DX = 0.0 ! ! D10 D(6,1,2,13) -63.7884 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.5783 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -41.4255 -DE/DX = 0.0 ! ! D13 D(2,1,6,14) 65.1849 -DE/DX = 0.0 ! ! D14 D(2,1,6,15) 63.7901 -DE/DX = 0.0 ! ! D15 D(2,1,6,16) 89.9931 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) 22.6186 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 163.6148 -DE/DX = 0.0 ! ! D18 D(3,1,6,14) -89.7748 -DE/DX = 0.0 ! ! D19 D(3,1,6,15) -91.1696 -DE/DX = 0.0 ! ! D20 D(3,1,6,16) -64.9666 -DE/DX = 0.0 ! ! D21 D(1,2,10,9) 54.0201 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.0218 -DE/DX = 0.0 ! ! D23 D(11,9,10,2) 89.7753 -DE/DX = 0.0 ! ! D24 D(11,9,10,4) 64.9666 -DE/DX = 0.0 ! ! D25 D(11,9,10,5) 91.1711 -DE/DX = 0.0 ! ! D26 D(11,9,10,12) -163.6135 -DE/DX = 0.0 ! ! D27 D(11,9,10,13) -22.6178 -DE/DX = 0.0 ! ! D28 D(14,9,10,2) -65.1844 -DE/DX = 0.0 ! ! D29 D(14,9,10,4) -89.9931 -DE/DX = 0.0 ! ! D30 D(14,9,10,5) -63.7886 -DE/DX = 0.0 ! ! D31 D(14,9,10,12) 41.4267 -DE/DX = 0.0 ! ! D32 D(14,9,10,13) -177.5775 -DE/DX = 0.0 ! ! D33 D(10,9,14,6) 65.1851 -DE/DX = 0.0 ! ! D34 D(10,9,14,7) 63.7903 -DE/DX = 0.0 ! ! D35 D(10,9,14,8) 89.9933 -DE/DX = 0.0 ! ! D36 D(10,9,14,15) 177.5784 -DE/DX = 0.0 ! ! D37 D(10,9,14,16) -41.4254 -DE/DX = 0.0 ! ! D38 D(11,9,14,6) -89.7746 -DE/DX = 0.0 ! ! D39 D(11,9,14,7) -91.1695 -DE/DX = 0.0 ! ! D40 D(11,9,14,8) -64.9664 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 22.6187 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 163.6149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-266|Freq|RB3LYP|6-31G(d)|C6H10|JL5810|15-Mar-2013|0||# f req=modredundant b3lyp/6-31g(d)||Chair TS DFT 6-31G frequency||0,1|C,- 1.431409,0.000003,-0.260193|C,-0.950397,-1.21866,0.254198|H,-1.823223, 0.000009,-1.277895|H,-0.814291,-1.299942,1.331175|H,-1.311678,-2.14525 8,-0.191577|C,-0.950397,1.218659,0.254213|H,-1.311687,2.145263,-0.1915 4|H,-0.814269,1.299919,1.331188|C,1.431408,0.000003,0.260194|C,0.95039 8,-1.21866,-0.254199|H,1.823218,0.000009,1.277897|H,0.814293,-1.299942 ,-1.331176|H,1.311677,-2.145258,0.191577|C,0.950398,1.218659,-0.254213 |H,1.311686,2.145263,0.19154|H,0.814272,1.299919,-1.331188||Version=EM 64W-G09RevC.01|State=1-A|HF=-234.556983|RMSD=6.577e-009|RMSF=2.025e-00 6|ZeroPoint=0.1420529|Thermal=0.1479739|Dipole=-0.0000002,0.000001,-0. 0000002|DipoleDeriv=-0.6935031,-0.0000007,0.0270719,-0.0000049,0.02320 03,0.0000001,0.2979858,-0.0000044,0.0711838,0.2137021,0.0457664,0.0457 935,0.1370567,0.0522373,0.0642531,-0.0795505,-0.0786255,0.1129488,0.13 10368,0.0000007,-0.040967,0.0000012,0.0124293,0.0000009,-0.1378192,0.0 000012,-0.115709,0.0096282,-0.0097874,-0.0274694,-0.0289519,0.011986,- 0.0128125,0.0186057,0.0425694,-0.109548,0.0579017,-0.1228852,-0.011376 3,-0.0583194,-0.0820384,-0.0343328,-0.0191382,-0.029865,0.0188619,0.21 37061,-0.0457619,0.0457941,-0.1370542,0.0522333,-0.0642538,-0.0795505, 0.0786311,0.1129442,0.0579026,0.1228874,-0.0113754,0.0583197,-0.082036 ,0.0343303,-0.0191371,0.0298601,0.018865,0.0096262,0.0097858,-0.027471 9,0.0289512,0.0119876,0.0128157,0.0186044,-0.0425668,-0.1095468,-0.693 5057,0.0000005,0.0270704,0.0000049,0.0232005,-0.0000001,0.2979832,0.00 00044,0.0711834,0.2137015,-0.0457659,0.0457939,-0.137056,0.0522372,-0. 0642529,-0.0795505,0.0786249,0.1129487,0.1310377,-0.0000006,-0.040966, -0.0000012,0.0124295,-0.0000009,-0.1378179,-0.0000012,-0.1157089,0.009 6286,0.0097875,-0.0274691,0.0289518,0.0119862,0.0128125,0.0186057,-0.0 425691,-0.1095474,0.0579021,0.1228844,-0.0113761,0.0583192,-0.082038,0 .0343327,-0.0191381,0.0298653,0.0188618,0.2137058,0.0457616,0.0457944, 0.1370535,0.0522329,0.0642536,-0.0795507,-0.0786307,0.112944,0.0579029 ,-0.1228866,-0.0113753,-0.0583195,-0.0820355,-0.0343303,-0.0191368,-0. 0298603,0.0188651,0.0096265,-0.009786,-0.0274715,-0.028951,0.0119879,- 0.0128157,0.0186044,0.0425666,-0.1095466|Polar=72.8643272,-0.000002,75 .9007818,6.0165085,0.0000037,53.2310094|PG=C01 [X(C6H10)]|NImag=1||0.2 8006536,-0.00000137,0.65358529,0.20743961,0.00000057,0.56919939,-0.073 82758,0.01738448,-0.04797479,0.11906155,0.07497241,-0.27546816,0.09234 622,0.04005911,0.67222252,-0.05315412,0.08528935,-0.14150851,0.1422370 0,-0.01991515,0.60366152,-0.06929789,0.00000090,-0.09244131,-0.0008375 1,-0.00036277,-0.01035192,0.06733685,0.00000070,-0.05763407,0.00000135 ,0.00851343,0.00154096,0.02906429,-0.00000069,0.06017430,-0.10340518,0 .00000125,-0.28895292,-0.00339581,-0.00113817,-0.00981767,0.11214980,- 0.00000147,0.30491671,-0.00403224,0.01019958,-0.01597403,-0.02802709,- 0.00602785,-0.03652042,0.00446803,0.00323255,-0.00309797,0.04747025,0. 00387910,0.00173055,0.02855614,0.00226156,-0.05784738,0.01463787,0.000 88214,-0.00422691,0.00222436,-0.00329357,0.05522059,-0.00139824,-0.002 32836,-0.00889304,-0.04592294,0.01828879,-0.32789405,-0.00126946,0.001 66820,0.00110526,0.04488696,-0.01988604,0.34595731,0.00657306,0.016844 20,0.00654929,-0.06294125,-0.08788670,-0.04664315,-0.00328672,-0.00061 941,0.00192065,-0.00108072,-0.00236210,-0.00108192,0.06956149,-0.01275 602,-0.01882281,-0.01385679,-0.07649843,-0.25291222,-0.09652870,0.0004 1172,0.00127296,0.00005086,0.00156713,0.00389101,0.00179000,0.08389141 ,0.27008404,0.00604449,0.00862259,0.00622806,-0.04721328,-0.09618746,- 0.10336253,0.00186262,-0.00027587,0.00045645,-0.01055077,-0.02631617,- 0.00980131,0.04689963,0.10533483,0.10328911,-0.07382768,-0.01738400,-0 .04797567,0.05186717,-0.02076351,0.00855730,-0.00083805,-0.00851353,-0 .00339577,-0.00745506,0.00074007,0.00175384,0.00016691,0.00344639,-0.0 0052805,0.11906489,-0.07497157,-0.27546649,-0.09234782,0.02076356,-0.0 5260620,-0.00611929,0.00036265,0.00154141,0.00113843,-0.00412085,0.001 32685,-0.00002089,0.00091667,-0.00384512,0.00276593,-0.04006383,0.6722 2332,-0.05315575,-0.08529215,-0.14151093,0.00855686,0.00611883,0.01229 764,-0.01035184,-0.02906418,-0.00981811,0.00068102,0.00060154,0.000786 09,-0.00337083,0.00349195,0.00058017,0.14224494,0.01991600,0.60366062, 0.00657316,-0.01684450,0.00654893,0.00016685,-0.00091663,-0.00337095,- 0.00328674,0.00061939,0.00192065,-0.00007364,0.00030154,-0.00056424,0. 00037129,-0.00057611,-0.00028289,-0.06294278,0.08789033,-0.04664269,0. 06956274,0.01275608,-0.01882289,0.01385629,-0.00344632,-0.00384502,-0. 00349207,-0.00041181,0.00127296,-0.00005083,0.00002388,0.00018849,0.00 001559,0.00057609,-0.00132132,0.00073709,0.07650183,-0.25291668,0.0965 2570,-0.08389491,0.27008881,0.00604471,-0.00862263,0.00622807,-0.00052 808,-0.00276601,0.00058021,0.00186268,0.00027590,0.00045641,-0.0000732 7,-0.00058255,0.00045783,-0.00028289,-0.00073711,0.00073946,-0.0472131 2,0.09618409,-0.10335804,0.04689932,-0.10533141,0.10328399,-0.00403242 ,-0.01019896,-0.01597412,-0.00745486,0.00412075,0.00068101,0.00446816, -0.00323249,-0.00309800,0.00144950,0.00000042,0.00067435,-0.00007367,- 0.00002387,-0.00007324,-0.02802874,0.00602796,-0.03652681,-0.00108089, -0.00156698,-0.01055082,0.04747187,-0.00387956,0.00173104,-0.02855606, -0.00074011,0.00132693,-0.00060146,-0.00088212,-0.00422691,-0.00222447 ,-0.00000048,-0.00039164,0.00076369,-0.00030150,0.00018849,0.00058252, -0.00226095,-0.05784670,-0.01463242,0.00236255,0.00389061,0.02631633,0 .00329287,0.05521980,-0.00139830,0.00232881,-0.00889330,0.00175408,0.0 0002081,0.00078607,-0.00126966,-0.00166824,0.00110530,0.00067430,-0.00 076373,0.00008953,-0.00056424,-0.00001560,0.00045783,-0.04592933,-0.01 828372,-0.32789508,-0.00108200,-0.00178979,-0.00980054,0.04489335,0.01 988044,0.34595814,-0.01452925,0.00000003,0.00040728,-0.02705662,-0.001 13073,-0.00366257,0.00072438,0.,0.00017287,0.00120647,-0.00155172,-0.0 0077882,-0.00134427,-0.00039984,0.00064269,-0.02705683,0.00113030,-0.0 0366242,-0.00134417,0.00039984,0.00064268,0.00120632,0.00155187,-0.000 77887,0.28006412,-0.00000003,-0.06314008,-0.00000042,-0.07801920,0.026 06028,-0.00092733,0.00000016,-0.00048684,-0.00000006,0.00767817,0.0004 2676,-0.00245256,0.00216370,-0.00008971,-0.00183429,0.07801914,0.02606 021,0.00092703,-0.00216365,-0.00008976,0.00183435,-0.00767794,0.000426 60,0.00245273,0.00000105,0.65358566,0.00040729,0.00000040,0.00574508,- 0.00472644,0.00671888,0.00062577,-0.00064746,0.,0.00042664,0.00276143, 0.00173825,0.00104093,0.00198628,0.00039683,-0.00070092,-0.00472706,-0 .00671933,0.00062578,0.00198633,-0.00039681,-0.00070104,0.00276168,-0. 00173832,0.00104094,0.20743887,-0.00000080,0.56920172,-0.02705656,0.07 801914,-0.00472638,0.09766766,-0.04199484,-0.00587544,0.00047055,0.000 20951,0.00047084,-0.01618075,-0.00175935,0.00412524,-0.01121002,0.0009 2612,0.00583338,-0.04822849,-0.02663802,-0.00384446,0.00196254,-0.0004 1526,-0.00186963,0.00456785,-0.00004999,-0.00162657,-0.07382717,-0.017 38417,-0.04797464,0.11906063,0.00113070,0.02606031,-0.00671886,0.04199 488,-0.04346626,-0.00150227,-0.00001927,0.00028914,0.00011012,-0.00593 690,-0.00065278,0.00167456,-0.01188657,0.00071760,0.00526526,-0.026637 95,-0.01615490,-0.00009436,0.00145017,0.00060848,-0.00093917,0.0030997 8,0.00018701,-0.00102741,-0.07497200,-0.27546806,-0.09234646,-0.040059 25,0.67222287,-0.00366261,0.00092742,0.00062577,-0.00587535,0.00150222 ,-0.03319793,-0.00042497,0.00000241,-0.00030085,0.01743539,0.00016634, -0.00373160,-0.00466575,-0.00025999,0.00161215,-0.00384473,-0.00009460 ,-0.00010835,-0.00023904,0.00005254,0.00007196,-0.00015769,0.00003850, 0.00028617,-0.05315400,-0.08528955,-0.14150891,0.14223647,0.01991493,0 .60366267,0.00072438,-0.00000016,-0.00064746,0.00047058,0.00001927,-0. 00042498,-0.00043646,0.,0.00020472,0.00000731,0.00021387,0.00051941,0. 00001492,0.00001748,0.00003151,0.00047099,-0.00001908,-0.00042507,0.00 001490,-0.00001749,0.00003152,0.00000728,-0.00021387,0.00051944,-0.069 29719,-0.00000090,-0.09244085,-0.00083749,0.00036274,-0.01035187,0.067 33603,0.,-0.00048684,0.,-0.00020951,0.00028915,-0.00000241,0.,-0.00004 820,0.,-0.00022265,0.00009221,0.00014546,0.00019844,0.00002879,0.00007 585,0.00020948,0.00028920,0.00000239,-0.00019845,0.00002879,-0.0000758 4,0.00022265,0.00009221,-0.00014546,-0.00000069,-0.05763395,-0.0000013 6,-0.00851333,0.00154097,-0.02906431,0.00000066,0.06017417,0.00017288, 0.00000006,0.00042664,0.00047083,-0.00011011,-0.00030085,0.00020472,0. ,-0.00002011,-0.00040581,-0.00018039,0.00015364,-0.00005294,0.00000511 ,0.00021823,0.00047067,0.00011000,-0.00030082,-0.00005291,-0.00000510, 0.00021823,-0.00040583,0.00018039,0.00015366,-0.10340473,-0.00000124,- 0.28895456,-0.00339578,0.00113818,-0.00981770,0.11214931,0.00000144,0. 30491840,0.00120649,-0.00767816,0.00276140,-0.01618070,0.00593688,0.01 743538,0.00000731,0.00022264,-0.00040581,-0.00271314,0.00018723,0.0004 2859,0.00127657,-0.00019668,-0.00045653,0.00456803,0.00309994,-0.00015 771,-0.00030552,0.00003003,0.00024953,-0.00057802,-0.00002152,0.000119 25,-0.00403219,-0.01019952,-0.01597398,-0.02802702,0.00602782,-0.03652 019,0.00446805,-0.00323254,-0.00309794,0.04747003,0.00155170,0.0004267 6,-0.00173823,0.00175934,-0.00065277,-0.00016634,-0.00021387,0.0000922 1,0.00018039,-0.00018723,0.00008991,-0.00021101,-0.00039556,-0.0000060 3,0.00030970,-0.00005008,0.00018695,0.00003850,-0.00003365,-0.00004568 ,-0.00000624,-0.00002151,0.00001710,0.00006467,-0.00387902,0.00173058, -0.02855611,-0.00226156,-0.05784738,-0.01463792,-0.00088214,-0.0042269 1,-0.00222435,0.00329356,0.05522053,-0.00077882,0.00245254,0.00104093, 0.00412521,-0.00167455,-0.00373158,0.00051941,-0.00014546,0.00015364,0 .00042859,0.00021101,0.00028384,0.00001944,0.00037600,0.00031514,-0.00 162642,-0.00102730,0.00028616,0.00011500,0.00003406,-0.00011061,0.0001 1923,0.00006468,-0.00004514,-0.00139822,0.00232835,-0.00889304,-0.0459 2266,-0.01828879,-0.32789446,-0.00126946,-0.00166820,0.00110525,0.0448 8667,0.01988605,0.34595772,-0.00134427,-0.00216374,0.00198628,-0.01121 012,0.01188663,-0.00466574,0.00001492,-0.00019844,-0.00005294,0.001276 57,0.00039556,0.00001944,0.00059050,-0.00023620,-0.00065352,0.00196251 ,0.00145016,-0.00023908,-0.00027507,-0.00004163,0.00006400,-0.00030549 ,-0.00003365,0.00011501,0.00657300,-0.01684422,0.00654930,-0.06294082, 0.08788644,-0.04664309,-0.00328673,0.00061942,0.00192063,-0.00108070,0 .00236205,-0.00108190,0.06956116,0.00039984,-0.00008970,-0.00039684,-0 .00092610,0.00071759,0.00026000,-0.00001748,0.00002879,-0.00000511,0.0 0019668,-0.00000603,-0.00037600,0.00023619,0.00025907,-0.00003227,-0.0 0041532,0.00060843,0.00005254,-0.00004162,-0.00000751,-0.00000693,0.00 003004,-0.00004568,0.00003405,0.01275595,-0.01882279,0.01385680,0.0764 9823,-0.25291271,0.09652917,-0.00041172,0.00127296,-0.00005086,-0.0015 6712,0.00389102,-0.00179000,-0.08389118,0.27008449,0.00064269,0.001834 29,-0.00070092,0.00583338,-0.00526525,0.00161214,0.00003150,-0.0000758 5,0.00021823,-0.00045652,-0.00030970,0.00031515,-0.00065352,0.00003227 ,0.00005213,-0.00186954,-0.00093913,0.00007197,0.00006400,-0.00000692, -0.00004533,0.00024950,-0.00000623,-0.00011062,0.00604450,-0.00862263, 0.00622809,-0.04721326,0.09618796,-0.10336285,0.00186261,0.00027588,0. 00045646,-0.01055072,0.02631617,-0.00980131,0.04689955,-0.10533529,0.1 0328943,-0.02705674,-0.07801908,-0.00472705,-0.04822849,0.02663793,-0. 00384468,0.00047098,-0.00020947,0.00047068,0.00456804,0.00005008,-0.00 162644,0.00196247,0.00041531,-0.00186954,0.09766719,0.04199480,-0.0058 7605,-0.01120968,-0.00092626,0.00583347,-0.01618034,0.00175919,0.00412 550,-0.07382736,0.01738395,-0.04797562,0.05186710,0.02076356,0.0085573 6,-0.00083801,0.00851344,-0.00339575,-0.00745505,-0.00074007,0.0017538 1,0.00016690,-0.00344637,-0.00052805,0.11906403,-0.00113030,0.02606024 ,0.00671933,0.02663806,-0.01615491,0.00009456,0.00001908,0.00028919,-0 .00011001,-0.00309994,0.00018696,0.00102731,-0.00145015,0.00060844,0.0 0093914,-0.04199480,-0.04346529,0.00150230,0.01188622,0.00071769,-0.00 526538,0.00593675,-0.00065268,-0.00167458,0.07497150,-0.27546711,0.092 34826,-0.02076364,-0.05260623,0.00611931,-0.00036261,0.00154140,-0.001 13841,0.00412084,0.00132685,0.00002090,-0.00091663,-0.00384512,-0.0027 6594,0.04006400,0.67222511,-0.00366246,-0.00092711,0.00062579,-0.00384 450,0.00009439,-0.00010835,-0.00042506,-0.00000239,-0.00030082,-0.0001 5770,-0.00003850,0.00028617,-0.00023908,-0.00005254,0.00007197,-0.0058 7596,-0.00150227,-0.03319738,-0.00466540,0.00025991,0.00161213,0.01743 532,-0.00016626,-0.00373189,-0.05315572,0.08529257,-0.14151125,0.00855 690,-0.00611888,0.01229766,-0.01035183,0.02906424,-0.00981815,0.000681 01,-0.00060154,0.00078610,-0.00337083,-0.00349196,0.00058015,0.1422443 5,-0.01991575,0.60366188,-0.00134417,0.00216370,0.00198633,0.00196258, -0.00145018,-0.00023904,0.00001490,0.00019845,-0.00005291,-0.00030552, 0.00003365,0.00011500,-0.00027507,0.00004162,0.00006400,-0.01120978,-0 .01188628,-0.00466539,0.00059048,0.00023620,-0.00065354,0.00127656,-0. 00039552,0.00001943,0.00657311,0.01684453,0.00654896,0.00016683,0.0009 1659,-0.00337095,-0.00328676,-0.00061940,0.00192063,-0.00007364,-0.000 30154,-0.00056424,0.00037130,0.00057611,-0.00028289,-0.06294240,-0.087 89041,-0.04664272,0.06956243,-0.00039984,-0.00008976,0.00039681,0.0004 1526,0.00060848,-0.00005254,0.00001749,0.00002879,0.00000511,-0.000030 03,-0.00004568,-0.00003406,0.00004163,-0.00000751,0.00000692,0.0009262 5,0.00071769,-0.00025992,-0.00023620,0.00025909,0.00003226,-0.00019670 ,-0.00000606,0.00037598,-0.01275602,-0.01882283,-0.01385630,0.00344630 ,-0.00384501,0.00349208,0.00041182,0.00127296,0.00005082,-0.00002388,0 .00018849,-0.00001559,-0.00057609,-0.00132131,-0.00073709,-0.07650195, -0.25291788,-0.09652637,0.08389499,0.27008994,0.00064269,-0.00183435,- 0.00070104,-0.00186963,0.00093916,0.00007196,0.00003152,0.00007584,0.0 0021823,0.00024952,0.00000624,-0.00011061,0.00006400,0.00000693,-0.000 04533,0.00583348,0.00526537,0.00161212,-0.00065354,-0.00003226,0.00005 218,-0.00045657,0.00030968,0.00031511,0.00604473,0.00862265,0.00622810 ,-0.00052807,0.00276602,0.00058019,0.00186267,-0.00027591,0.00045642,- 0.00007327,0.00058255,0.00045783,-0.00028289,0.00073711,0.00073946,-0. 04721317,-0.09618476,-0.10335826,0.04689933,0.10533210,0.10328423,0.00 120634,0.00767793,0.00276166,0.00456784,-0.00309978,-0.00015770,0.0000 0728,-0.00022265,-0.00040582,-0.00057802,0.00002151,0.00011923,-0.0003 0549,-0.00003004,0.00024950,-0.01618026,-0.00593673,0.01743530,0.00127 656,0.00019670,-0.00045658,-0.00271312,-0.00018722,0.00042863,-0.00403 236,0.01019892,-0.01597409,-0.00745485,-0.00412074,0.00068100,0.004468 18,0.00323248,-0.00309798,0.00144950,-0.00000042,0.00067435,-0.0000736 7,0.00002388,-0.00007324,-0.02802864,-0.00602797,-0.03652633,-0.001080 85,0.00156697,-0.01055081,0.04747157,-0.00155184,0.00042660,0.00173831 ,0.00004999,0.00018701,-0.00003849,0.00021386,0.00009221,-0.00018039,0 .00002152,0.00001710,-0.00006468,0.00003365,-0.00004568,0.00000623,-0. 00175918,-0.00065268,0.00016625,0.00039551,-0.00000606,-0.00030968,0.0 0018722,0.00008988,0.00021101,0.00387950,0.00173104,0.02855608,0.00074 011,0.00132693,0.00060146,0.00088212,-0.00422691,0.00222447,0.00000048 ,-0.00039164,-0.00076369,0.00030150,0.00018849,-0.00058252,0.00226093, -0.05784667,0.01463247,-0.00236252,0.00389061,-0.02631637,-0.00329285, 0.05521976,-0.00077886,-0.00245269,0.00104094,-0.00162655,0.00102739,0 .00028617,0.00051944,0.00014546,0.00015365,0.00011925,-0.00006467,-0.0 0004514,0.00011501,-0.00003405,-0.00011062,0.00412544,0.00167455,-0.00 373185,0.00001944,-0.00037598,0.00031511,0.00042863,-0.00021101,0.0002 8381,-0.00139829,-0.00232878,-0.00889333,0.00175405,-0.00002084,0.0007 8608,-0.00126966,0.00166824,0.00110529,0.00067431,0.00076373,0.0000895 4,-0.00056424,0.00001560,0.00045783,-0.04592883,0.01828372,-0.32789573 ,-0.00108199,0.00178979,-0.00980058,0.04489288,-0.01988046,0.34595885| |-0.00000214,-0.00000061,0.00000497,0.00000010,-0.00000013,0.00000166, -0.00000204,-0.00000010,0.00000303,0.00000337,-0.00000046,0.00000200,- 0.00000110,0.00000072,0.00000185,0.00000122,0.00000181,0.00000190,-0.0 0000146,-0.00000129,0.00000220,0.00000378,0.00000005,0.00000154,0.0000 0191,-0.00000044,-0.00000456,0.00000022,-0.00000029,-0.00000188,0.0000 0185,-0.00000004,-0.00000335,-0.00000341,-0.00000051,-0.00000193,0.000 00097,0.00000083,-0.00000188,-0.00000080,0.00000195,-0.00000173,0.0000 0124,-0.00000159,-0.00000246,-0.00000369,0.00000009,-0.00000136|||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 16:21:45 2013.