Entering Gaussian System, Link 0=g03 Initial command: /opt/gaussian03amd/g03/l1.exe /scratch/Gau-10656.inp -scrdir=/scratch/ Entering Link 1 = /opt/gaussian03amd/g03/l1.exe PID= 10657. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevC.02 12-Jun-2004 5-Jul-2005 ****************************************** %chk=jensenT3b.chk --------------------------------------------------------- # b3lyp/6-31+g(d) guess=read geom=checkpoint freq=noraman --------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 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; ------------------------------- Mohamed JPC A 2001 105 3259 T3b ------------------------------- Redundant internal coordinates taken from checkpoint file: jensenT3b.chk Charge = -1 Multiplicity = 1 C,0,-0.6627359739,-1.1392812127,0.021208745 H,0,-0.7726816564,-0.9311019752,-1.0273451165 H,0,-0.2789634438,-0.3926029112,0.6923051904 H,0,-0.9011357756,-2.1203285995,0.3943460764 Cl,0,1.5869149413,-1.789713466,-0.4132789533 Cl,0,-2.8414181652,-0.353646146,0.3872619793 H,0,1.5626280397,0.5518701336,-1.2434633261 O,0,1.5222053604,1.5255658715,-1.1634513353 H,0,0.578090878,1.7423006066,-1.0015360348 H,0,-1.7735891284,1.5408456211,-0.1925957294 O,0,-1.1261004762,2.2739719631,-0.3172799935 H,0,-0.9095980356,2.5549720485,0.5850798587 H,0,2.4589500731,0.0932297747,1.3280401052 O,0,2.4887594506,1.0513080402,1.5004600906 H,0,2.26035502,1.4268489831,0.622374969 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0748 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0763 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.3818 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.3448 calculate D2E/DX2 analytically ! ! R6 R(1,7) 3.0678 calculate D2E/DX2 analytically ! ! R7 R(1,10) 2.9091 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.585 calculate D2E/DX2 analytically ! ! R9 R(2,6) 2.5718 calculate D2E/DX2 analytically ! ! R10 R(3,5) 2.5799 calculate D2E/DX2 analytically ! ! R11 R(3,6) 2.5808 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.9745 calculate D2E/DX2 analytically ! ! R13 R(4,5) 2.6367 calculate D2E/DX2 analytically ! ! R14 R(4,6) 2.6241 calculate D2E/DX2 analytically ! ! R15 R(5,7) 2.4845 calculate D2E/DX2 analytically ! ! R16 R(5,13) 2.7089 calculate D2E/DX2 analytically ! ! R17 R(6,10) 2.2507 calculate D2E/DX2 analytically ! ! R18 R(7,8) 0.9778 calculate D2E/DX2 analytically ! ! R19 R(8,9) 0.9821 calculate D2E/DX2 analytically ! ! R20 R(8,15) 1.9349 calculate D2E/DX2 analytically ! ! R21 R(9,11) 1.9118 calculate D2E/DX2 analytically ! ! R22 R(10,11) 0.986 calculate D2E/DX2 analytically ! ! R23 R(11,12) 0.9696 calculate D2E/DX2 analytically ! ! R24 R(13,14) 0.9739 calculate D2E/DX2 analytically ! ! R25 R(14,15) 0.982 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.7425 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.4823 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.7249 calculate D2E/DX2 analytically ! ! A4 A(1,5,13) 89.8265 calculate D2E/DX2 analytically ! ! A5 A(2,5,3) 42.416 calculate D2E/DX2 analytically ! ! A6 A(2,5,4) 41.6725 calculate D2E/DX2 analytically ! ! A7 A(2,5,7) 66.3375 calculate D2E/DX2 analytically ! ! A8 A(2,5,13) 102.455 calculate D2E/DX2 analytically ! ! A9 A(3,5,4) 41.7686 calculate D2E/DX2 analytically ! ! A10 A(3,5,7) 68.0212 calculate D2E/DX2 analytically ! ! A11 A(3,5,13) 65.2238 calculate D2E/DX2 analytically ! ! A12 A(4,5,7) 102.1988 calculate D2E/DX2 analytically ! ! A13 A(4,5,13) 101.1882 calculate D2E/DX2 analytically ! ! A14 A(7,5,13) 64.0766 calculate D2E/DX2 analytically ! ! A15 A(5,7,8) 155.7225 calculate D2E/DX2 analytically ! ! A16 A(7,8,9) 105.8419 calculate D2E/DX2 analytically ! ! A17 A(7,8,15) 90.5127 calculate D2E/DX2 analytically ! ! A18 A(9,8,15) 103.0517 calculate D2E/DX2 analytically ! ! A19 A(8,9,11) 167.7619 calculate D2E/DX2 analytically ! ! A20 A(6,10,11) 165.923 calculate D2E/DX2 analytically ! ! A21 A(9,11,10) 115.0766 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 102.3946 calculate D2E/DX2 analytically ! ! A23 A(10,11,12) 104.1479 calculate D2E/DX2 analytically ! ! A24 A(5,13,14) 143.8466 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 102.1687 calculate D2E/DX2 analytically ! ! A26 A(8,15,14) 159.0002 calculate D2E/DX2 analytically ! ! D1 D(2,5,7,8) 92.5568 calculate D2E/DX2 analytically ! ! D2 D(3,5,7,8) 46.3736 calculate D2E/DX2 analytically ! ! D3 D(4,5,7,8) 70.8506 calculate D2E/DX2 analytically ! ! D4 D(13,5,7,8) -25.7901 calculate D2E/DX2 analytically ! ! D5 D(1,5,13,14) -62.8084 calculate D2E/DX2 analytically ! ! D6 D(2,5,13,14) -41.582 calculate D2E/DX2 analytically ! ! D7 D(3,5,13,14) -62.4094 calculate D2E/DX2 analytically ! ! D8 D(4,5,13,14) -84.1823 calculate D2E/DX2 analytically ! ! D9 D(7,5,13,14) 14.0597 calculate D2E/DX2 analytically ! ! D10 D(5,7,8,9) -77.361 calculate D2E/DX2 analytically ! ! D11 D(5,7,8,15) 26.3659 calculate D2E/DX2 analytically ! ! D12 D(7,8,9,11) 111.9657 calculate D2E/DX2 analytically ! ! D13 D(15,8,9,11) 17.6456 calculate D2E/DX2 analytically ! ! D14 D(7,8,15,14) -24.6749 calculate D2E/DX2 analytically ! ! D15 D(9,8,15,14) 81.7232 calculate D2E/DX2 analytically ! ! D16 D(8,9,11,10) -112.6135 calculate D2E/DX2 analytically ! ! D17 D(8,9,11,12) -0.3331 calculate D2E/DX2 analytically ! ! D18 D(6,10,11,9) 53.8161 calculate D2E/DX2 analytically ! ! D19 D(6,10,11,12) -57.4284 calculate D2E/DX2 analytically ! ! D20 D(5,13,14,15) -16.1038 calculate D2E/DX2 analytically ! ! D21 D(13,14,15,8) 23.3281 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 -0.662736 -1.139281 0.021209 2 1 0 -0.772682 -0.931102 -1.027345 3 1 0 -0.278963 -0.392603 0.692305 4 1 0 -0.901136 -2.120329 0.394346 5 17 0 1.586915 -1.789713 -0.413279 6 17 0 -2.841418 -0.353646 0.387262 7 1 0 1.562628 0.551870 -1.243463 8 8 0 1.522205 1.525566 -1.163451 9 1 0 0.578091 1.742301 -1.001536 10 1 0 -1.773589 1.540846 -0.192596 11 8 0 -1.126100 2.273972 -0.317280 12 1 0 -0.909598 2.554972 0.585080 13 1 0 2.458950 0.093230 1.328040 14 8 0 2.488759 1.051308 1.500460 15 1 0 2.260355 1.426849 0.622375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074659 0.000000 3 H 1.074793 1.868405 0.000000 4 H 1.076346 1.857947 1.860353 0.000000 5 Cl 2.381758 2.584954 2.579871 2.636657 0.000000 6 Cl 2.344754 2.571816 2.580842 2.624102 4.723694 7 H 3.067839 2.774813 2.833847 3.986627 2.484514 8 O 3.644009 3.364558 3.219847 4.646704 3.399709 9 H 3.299875 2.995385 2.856826 4.365375 3.720067 10 H 2.909087 2.794485 2.599073 3.809183 4.736487 11 O 3.461153 3.301757 2.974479 4.457230 4.887045 12 H 3.745183 3.843354 3.016189 4.679197 5.109363 13 H 3.601641 4.128019 2.852431 4.130593 2.708895 14 O 4.113246 4.577854 3.224637 4.772228 3.542192 15 H 3.935846 4.181007 3.124649 4.757046 3.445631 6 7 8 9 10 6 Cl 0.000000 7 H 4.782766 0.000000 8 O 4.997735 0.977814 0.000000 9 H 4.244384 1.563639 0.982111 0.000000 10 H 2.250687 3.634933 3.435849 2.495069 0.000000 11 O 3.216065 3.324562 2.879174 1.911844 0.986033 12 H 3.497302 3.669862 3.167129 2.321853 1.542632 13 H 5.401728 2.761589 3.022682 3.418185 4.724650 14 O 5.623513 2.938754 2.873251 3.223059 4.612342 15 H 5.408653 2.175721 1.934886 2.359366 4.117023 11 12 13 14 15 11 O 0.000000 12 H 0.969581 0.000000 13 H 4.507250 4.237839 0.000000 14 O 4.226854 3.827239 0.973926 0.000000 15 H 3.615059 3.364915 1.521822 0.981954 0.000000 Stoichiometry CH9Cl2O3(1-) Framework group C1[X(CH9Cl2O3)] Deg. of freedom 39 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 -0.620512 -1.162865 0.018477 2 1 0 -0.697428 -0.978178 -1.037395 3 1 0 -0.290840 -0.390114 0.688816 4 1 0 -0.836756 -2.145213 0.401557 5 17 0 1.666760 -1.735906 -0.317358 6 17 0 -2.839264 -0.453317 0.285971 7 1 0 1.588103 0.587533 -1.193859 8 8 0 1.508666 1.560314 -1.134648 9 1 0 0.551631 1.744246 -1.013007 10 1 0 -1.820532 1.469148 -0.290145 11 8 0 -1.196236 2.223748 -0.404577 12 1 0 -1.025335 2.529154 0.499640 13 1 0 2.400608 0.210073 1.418368 14 8 0 2.388304 1.171585 1.572878 15 1 0 2.180320 1.522140 0.679521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3857202 0.8027956 0.6002726 Standard basis: 6-31+G(d) (6D, 7F) There are 140 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. 140 basis functions, 276 primitive gaussians, 140 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 360.1992708052 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 Initial guess read from the checkpoint file: jensenT3b.chk 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) (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) (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. SCF Done: E(RB+HF-LYP) = -1189.70967665 A.U. after 1 cycles Convg = 0.1160D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 140 NOA= 37 NOB= 37 NVA= 103 NVB= 103 **** Warning!!: The largest alpha MO coefficient is 0.12591353D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 23 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.01D-15 Conv= 1.00D-12. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 91.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (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) (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 -- -101.36199-101.35473 -19.05804 -19.03065 -19.01418 Alpha occ. eigenvalues -- -10.14100 -9.27669 -9.26902 -7.03677 -7.03345 Alpha occ. eigenvalues -- -7.03268 -7.02899 -7.02565 -7.02539 -0.91033 Alpha occ. eigenvalues -- -0.88355 -0.86435 -0.64492 -0.61674 -0.56159 Alpha occ. eigenvalues -- -0.42668 -0.40568 -0.38228 -0.33952 -0.33813 Alpha occ. eigenvalues -- -0.29746 -0.26711 -0.25638 -0.21664 -0.20949 Alpha occ. eigenvalues -- -0.18669 -0.17080 -0.15615 -0.15103 -0.14505 Alpha occ. eigenvalues -- -0.14221 -0.13332 Alpha virt. eigenvalues -- 0.07391 0.11633 0.14752 0.15578 0.16594 Alpha virt. eigenvalues -- 0.17661 0.18895 0.20102 0.20563 0.22014 Alpha virt. eigenvalues -- 0.22288 0.22829 0.23069 0.25806 0.26373 Alpha virt. eigenvalues -- 0.27234 0.27877 0.28597 0.30329 0.30661 Alpha virt. eigenvalues -- 0.31293 0.31674 0.33095 0.34945 0.35864 Alpha virt. eigenvalues -- 0.36200 0.37147 0.37367 0.38842 0.40675 Alpha virt. eigenvalues -- 0.41058 0.44581 0.50338 0.54943 0.72170 Alpha virt. eigenvalues -- 0.74153 0.75855 0.77168 0.77230 0.80314 Alpha virt. eigenvalues -- 0.81788 0.82129 0.84071 0.91307 0.92522 Alpha virt. eigenvalues -- 0.95388 1.00974 1.01238 1.03577 1.04288 Alpha virt. eigenvalues -- 1.04722 1.05634 1.07227 1.08518 1.11360 Alpha virt. eigenvalues -- 1.12918 1.14892 1.17747 1.20138 1.23834 Alpha virt. eigenvalues -- 1.24273 1.25873 1.26211 1.28581 1.29625 Alpha virt. eigenvalues -- 1.30416 1.31233 1.32235 1.33985 1.37745 Alpha virt. eigenvalues -- 1.39121 1.40311 1.43523 1.49202 1.52389 Alpha virt. eigenvalues -- 1.63184 1.65246 1.77366 1.79285 1.82856 Alpha virt. eigenvalues -- 1.84144 1.86226 1.86691 1.88073 1.88383 Alpha virt. eigenvalues -- 1.92081 1.95902 2.05235 2.15313 2.33358 Alpha virt. eigenvalues -- 2.34684 2.40859 2.45267 2.51920 2.74408 Alpha virt. eigenvalues -- 2.76283 2.79237 3.95771 3.99796 4.08134 Alpha virt. eigenvalues -- 4.32714 4.50284 4.51404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567908 0.385977 0.383279 0.377151 -0.043643 -0.010369 2 H 0.385977 0.447543 -0.021847 -0.019596 -0.035196 -0.038232 3 H 0.383279 -0.021847 0.439840 -0.019396 -0.035880 -0.037285 4 H 0.377151 -0.019596 -0.019396 0.445075 -0.024184 -0.030754 5 Cl -0.043643 -0.035196 -0.035880 -0.024184 17.666922 0.018954 6 Cl -0.010369 -0.038232 -0.037285 -0.030754 0.018954 17.600039 7 H 0.001276 -0.000755 -0.000715 0.000086 0.046166 -0.000719 8 O -0.010135 -0.000330 0.000176 0.000094 -0.022126 -0.003503 9 H 0.006634 -0.000112 -0.000547 0.000011 -0.003619 0.000467 10 H -0.008733 -0.000457 -0.000935 0.000165 -0.000133 0.089994 11 O -0.004802 -0.000301 0.001012 0.000131 -0.003983 -0.054726 12 H -0.001055 0.000010 -0.000123 -0.000002 0.000540 0.000918 13 H -0.008038 0.000025 0.000155 0.000011 0.029287 -0.000195 14 O -0.006805 -0.000081 0.001926 0.000031 -0.002713 0.000289 15 H -0.004295 0.000019 0.000111 -0.000003 -0.000588 0.000208 7 8 9 10 11 12 1 C 0.001276 -0.010135 0.006634 -0.008733 -0.004802 -0.001055 2 H -0.000755 -0.000330 -0.000112 -0.000457 -0.000301 0.000010 3 H -0.000715 0.000176 -0.000547 -0.000935 0.001012 -0.000123 4 H 0.000086 0.000094 0.000011 0.000165 0.000131 -0.000002 5 Cl 0.046166 -0.022126 -0.003619 -0.000133 -0.003983 0.000540 6 Cl -0.000719 -0.003503 0.000467 0.089994 -0.054726 0.000918 7 H 0.288705 0.177368 -0.015133 0.000080 -0.001112 0.000100 8 O 0.177368 8.840394 0.179707 -0.000852 -0.032307 0.000301 9 H -0.015133 0.179707 0.244643 -0.000056 0.006025 -0.001879 10 H 0.000080 -0.000852 -0.000056 0.288195 0.156189 -0.017364 11 O -0.001112 -0.032307 0.006025 0.156189 8.773721 0.209597 12 H 0.000100 0.000301 -0.001879 -0.017364 0.209597 0.316832 13 H -0.000517 0.000375 0.000131 0.000004 -0.000164 0.000010 14 O -0.003805 -0.007489 -0.002127 0.000066 -0.003024 0.000665 15 H -0.004469 0.023691 -0.002853 0.000025 0.000919 -0.000030 13 14 15 1 C -0.008038 -0.006805 -0.004295 2 H 0.000025 -0.000081 0.000019 3 H 0.000155 0.001926 0.000111 4 H 0.000011 0.000031 -0.000003 5 Cl 0.029287 -0.002713 -0.000588 6 Cl -0.000195 0.000289 0.000208 7 H -0.000517 -0.003805 -0.004469 8 O 0.000375 -0.007489 0.023691 9 H 0.000131 -0.002127 -0.002853 10 H 0.000004 0.000066 0.000025 11 O -0.000164 -0.003024 0.000919 12 H 0.000010 0.000665 -0.000030 13 H 0.312812 0.208825 -0.017421 14 O 0.208825 8.646812 0.189644 15 H -0.017421 0.189644 0.257933 Mulliken atomic charges: 1 1 C -0.624350 2 H 0.283333 3 H 0.290227 4 H 0.271180 5 Cl -0.589805 6 Cl -0.535086 7 H 0.513445 8 O -1.145367 9 H 0.588708 10 H 0.493811 11 O -1.047174 12 H 0.491480 13 H 0.474700 14 O -1.022214 15 H 0.557112 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.220390 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -0.589805 6 Cl -0.535086 7 H 0.000000 8 O -0.043215 9 H 0.000000 10 H 0.000000 11 O -0.061883 12 H 0.000000 13 H 0.000000 14 O 0.009597 15 H 0.000000 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 1.126638 2 H -0.021329 3 H -0.012518 4 H -0.007510 5 Cl -1.019785 6 Cl -1.024712 7 H 0.338231 8 O -0.752988 9 H 0.389860 10 H 0.417772 11 O -0.701908 12 H 0.271084 13 H 0.305390 14 O -0.709174 15 H 0.400947 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.085282 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -1.019785 6 Cl -1.024712 7 H 0.000000 8 O -0.024897 9 H 0.000000 10 H 0.000000 11 O -0.013052 12 H 0.000000 13 H 0.000000 14 O -0.002836 15 H 0.000000 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 1872.6706 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5270 Y= 0.2328 Z= -0.0171 Tot= 1.5448 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.4378 YY= -72.8729 ZZ= -66.0484 XY= -2.3976 XZ= -1.4408 YZ= 1.0324 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6515 YY= 5.9135 ZZ= 12.7380 XY= -2.3976 XZ= -1.4408 YZ= 1.0324 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.0694 YYY= 17.3947 ZZZ= -8.5505 XYY= -23.6617 XXY= 7.0884 XXZ= -14.8390 XZZ= -14.8382 YZZ= -9.2412 YYZ= 16.7955 XYZ= -15.0195 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1733.5457 YYYY= -828.8527 ZZZZ= -289.0977 XXXY= -63.1445 XXXZ= -11.5186 YYYX= 41.8595 YYYZ= 26.2230 ZZZX= -9.0534 ZZZY= -12.9649 XXYY= -449.4828 XXZZ= -335.8546 YYZZ= -200.4526 XXYZ= -17.4997 YYXZ= -10.0786 ZZXY= -32.1655 N-N= 3.601992708052D+02 E-N=-3.552817803512D+03 KE= 1.184239976764D+03 Exact polarizability: 134.351 -16.309 77.720 -8.359 1.639 62.949 Approx polarizability: 184.409 -27.920 95.190 -13.883 3.077 79.759 Full mass-weighted force constant matrix: Low frequencies --- -348.1945 -3.9905 -0.0031 -0.0030 -0.0016 2.3061 Low frequencies --- 6.0708 19.3462 28.8083 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 922.8075039 239.9741094 101.9147887 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 -- -348.1943 18.9670 28.7657 Red. masses -- 11.8859 6.3829 8.3551 Frc consts -- 0.8490 0.0014 0.0041 IR Inten -- 942.9023 10.3059 2.3611 Atom AN X Y Z X Y Z X Y Z 1 6 0.87 -0.24 -0.11 0.04 -0.01 -0.01 0.09 0.04 0.04 2 1 0.03 0.00 -0.01 0.04 0.02 0.00 0.01 0.00 0.04 3 1 0.06 0.00 0.00 0.04 -0.04 0.02 0.14 0.07 -0.01 4 1 0.16 -0.04 -0.02 0.01 -0.02 -0.04 0.11 0.06 0.10 5 17 -0.15 0.01 0.02 0.02 -0.02 0.00 0.05 0.00 -0.12 6 17 -0.14 0.07 0.01 0.04 0.02 0.01 0.10 0.06 0.18 7 1 -0.07 0.06 -0.15 0.04 -0.04 -0.16 0.08 0.05 -0.01 8 8 -0.02 0.03 0.01 0.05 -0.04 -0.21 0.04 0.04 0.07 9 1 -0.02 0.06 0.06 0.06 -0.04 -0.13 0.02 0.01 -0.08 10 1 0.02 -0.10 0.00 0.14 0.05 0.18 -0.02 -0.02 -0.23 11 8 0.00 -0.05 0.00 0.21 0.00 0.24 -0.09 0.01 -0.37 12 1 -0.15 0.03 0.00 0.45 -0.27 0.29 -0.17 0.24 -0.43 13 1 0.01 0.01 0.08 -0.33 0.07 0.01 -0.23 -0.20 0.06 14 8 0.01 0.02 0.00 -0.44 0.08 -0.05 -0.33 -0.22 0.17 15 1 -0.04 -0.03 -0.01 -0.20 0.02 -0.13 -0.22 -0.13 0.18 4 5 6 A A A Frequencies -- 61.5621 74.5313 118.0382 Red. masses -- 7.6874 8.6450 7.2062 Frc consts -- 0.0172 0.0283 0.0592 IR Inten -- 0.9520 1.5129 11.2287 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.07 -0.08 0.06 0.06 0.07 0.13 -0.02 2 1 0.12 -0.05 0.05 -0.06 0.17 0.07 0.03 0.17 -0.01 3 1 0.07 0.08 0.02 -0.15 0.01 0.15 0.00 0.13 0.01 4 1 0.08 0.06 0.13 -0.04 0.00 -0.06 0.08 0.11 -0.06 5 17 0.09 -0.01 0.17 -0.05 0.24 0.06 0.06 0.23 -0.03 6 17 0.07 0.04 -0.08 -0.15 -0.10 0.05 -0.02 0.03 -0.02 7 1 -0.22 0.14 -0.17 0.29 0.17 -0.14 -0.15 -0.52 0.20 8 8 -0.23 0.13 -0.13 0.27 0.17 -0.16 -0.11 -0.50 0.00 9 1 -0.21 0.13 -0.02 0.26 0.10 -0.13 -0.08 -0.39 -0.01 10 1 -0.09 0.11 0.06 0.09 -0.16 -0.09 -0.08 0.04 0.10 11 8 -0.14 0.16 0.09 0.16 -0.22 -0.06 -0.03 0.00 0.04 12 1 -0.12 0.10 0.11 0.14 -0.24 -0.05 0.08 -0.01 0.02 13 1 -0.08 -0.36 -0.41 -0.15 -0.25 -0.23 0.06 -0.11 0.12 14 8 -0.03 -0.39 -0.17 0.04 -0.27 -0.04 0.01 -0.10 0.04 15 1 -0.05 -0.16 -0.07 0.18 -0.06 0.01 -0.03 -0.20 0.01 7 8 9 A A A Frequencies -- 130.7725 155.7699 192.3128 Red. masses -- 1.0521 7.5896 4.4245 Frc consts -- 0.0106 0.1085 0.0964 IR Inten -- 0.0239 19.4559 3.8363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 -0.02 0.13 0.00 0.04 -0.04 0.43 2 1 -0.17 -0.55 -0.06 0.01 -0.01 -0.02 0.09 0.09 0.46 3 1 0.04 0.35 -0.41 0.08 0.20 -0.11 0.02 -0.14 0.55 4 1 0.12 0.17 0.57 0.01 0.18 0.13 0.01 -0.09 0.29 5 17 0.00 0.01 -0.01 0.05 -0.02 -0.01 -0.02 0.02 -0.09 6 17 -0.01 -0.01 -0.01 0.04 0.20 -0.04 -0.01 -0.02 -0.09 7 1 0.00 0.00 -0.02 0.00 0.10 -0.02 -0.08 0.01 0.05 8 8 0.02 0.00 0.00 -0.16 0.08 0.09 -0.06 0.00 0.14 9 1 0.02 0.01 -0.01 -0.19 -0.10 0.13 -0.07 0.02 0.09 10 1 0.00 0.02 -0.02 -0.08 -0.48 0.06 0.12 0.02 -0.08 11 8 0.01 0.01 0.02 0.00 -0.53 0.05 0.13 0.02 -0.04 12 1 -0.02 0.00 0.03 -0.14 -0.40 0.03 0.12 -0.02 -0.03 13 1 -0.01 -0.01 0.02 0.05 0.01 -0.08 0.08 0.01 -0.11 14 8 0.00 0.00 0.01 0.00 0.00 -0.03 -0.03 0.01 -0.11 15 1 0.02 -0.01 0.00 -0.10 0.03 0.00 -0.11 -0.02 -0.10 10 11 12 A A A Frequencies -- 198.5039 208.5239 210.3858 Red. masses -- 5.0192 8.7828 9.6306 Frc consts -- 0.1165 0.2250 0.2512 IR Inten -- 13.3568 9.5410 15.5877 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.31 0.18 -0.08 -0.37 0.12 0.04 0.19 -0.15 2 1 0.14 0.39 0.20 -0.07 -0.32 0.13 0.00 0.15 -0.16 3 1 0.11 0.27 0.24 -0.09 -0.42 0.17 0.03 0.23 -0.19 4 1 0.10 0.29 0.11 -0.12 -0.40 0.07 0.06 0.20 -0.11 5 17 0.01 -0.10 -0.05 0.26 -0.01 -0.06 0.22 -0.09 0.02 6 17 -0.05 -0.02 -0.04 -0.22 0.15 0.01 -0.25 -0.01 0.07 7 1 0.16 -0.03 -0.09 0.01 0.01 -0.08 0.11 -0.01 0.12 8 8 0.18 -0.02 -0.15 -0.01 0.02 -0.20 0.11 -0.03 0.33 9 1 0.20 -0.01 -0.09 0.00 0.01 -0.14 0.09 -0.03 0.21 10 1 -0.20 -0.04 0.05 -0.06 0.02 0.00 -0.02 0.12 -0.01 11 8 -0.23 -0.01 0.09 -0.06 0.02 0.01 0.04 0.06 -0.02 12 1 -0.30 0.00 0.10 0.00 -0.05 0.03 -0.04 0.15 -0.03 13 1 0.06 0.02 0.10 0.10 0.01 0.14 -0.01 0.00 -0.32 14 8 0.01 0.02 0.09 0.05 0.00 0.19 -0.11 0.00 -0.34 15 1 0.12 0.01 0.06 0.08 0.03 0.19 -0.15 -0.03 -0.35 13 14 15 A A A Frequencies -- 223.2138 292.2831 367.2469 Red. masses -- 5.9647 1.0653 1.0788 Frc consts -- 0.1751 0.0536 0.0857 IR Inten -- 13.7615 113.9143 90.5367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.25 0.03 0.01 0.01 0.00 0.01 0.00 0.00 2 1 -0.04 -0.20 0.04 0.00 0.00 0.00 -0.01 -0.02 0.00 3 1 -0.06 -0.29 0.08 0.01 0.01 -0.01 0.01 0.01 -0.01 4 1 -0.09 -0.27 -0.02 0.01 0.01 0.00 0.01 0.01 0.03 5 17 -0.04 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.10 0.09 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.19 -0.08 0.11 -0.01 0.00 0.01 0.18 0.03 -0.06 8 8 0.29 -0.07 0.11 0.00 0.00 0.02 0.01 0.02 0.02 9 1 0.30 0.00 0.08 -0.01 0.03 -0.16 -0.06 -0.16 -0.27 10 1 -0.16 -0.14 0.04 -0.13 0.06 -0.40 -0.05 0.06 0.53 11 8 -0.28 -0.03 0.09 -0.04 0.03 -0.02 -0.06 -0.01 -0.01 12 1 -0.40 -0.02 0.11 0.34 -0.80 0.19 0.72 0.10 -0.20 13 1 -0.14 0.00 -0.18 0.04 0.00 -0.01 0.03 0.00 -0.01 14 8 -0.07 0.00 -0.20 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.02 0.01 -0.22 0.00 0.01 0.01 -0.09 0.00 0.02 16 17 18 A A A Frequencies -- 403.6830 431.1184 529.4620 Red. masses -- 1.0268 1.0367 1.0251 Frc consts -- 0.0986 0.1135 0.1693 IR Inten -- 20.1851 40.2954 24.3058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 2 1 -0.01 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.00 3 1 0.01 -0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.01 0.00 4 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 17 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 0.03 -0.28 0.03 -0.01 0.12 0.60 0.08 -0.35 8 8 0.01 0.02 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 9 1 0.02 0.08 0.01 0.01 -0.01 -0.07 -0.12 -0.59 0.12 10 1 0.01 -0.02 0.00 0.02 -0.01 -0.02 -0.15 0.14 -0.15 11 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.02 0.01 12 1 -0.01 0.00 0.00 -0.07 0.03 0.01 -0.18 -0.02 0.05 13 1 0.42 -0.08 0.57 0.83 0.07 -0.39 -0.04 0.00 0.00 14 8 -0.01 0.00 -0.02 -0.03 -0.01 0.01 0.01 0.00 0.00 15 1 -0.16 -0.57 -0.22 -0.28 0.17 0.15 -0.19 0.00 0.04 19 20 21 A A A Frequencies -- 641.9738 667.1479 719.4836 Red. masses -- 1.0526 1.0579 1.0529 Frc consts -- 0.2556 0.2774 0.3211 IR Inten -- 249.1197 121.7915 230.7618 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 2 1 0.00 -0.01 0.00 0.02 -0.01 0.00 0.02 -0.02 -0.01 3 1 0.02 0.00 -0.01 -0.04 0.01 0.00 0.04 -0.01 0.00 4 1 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.02 0.02 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.10 0.01 0.08 0.22 -0.01 0.84 0.25 0.01 0.23 8 8 -0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.01 0.01 -0.01 9 1 0.02 -0.15 0.54 -0.04 -0.11 -0.07 -0.04 -0.16 0.03 10 1 -0.04 0.03 0.06 -0.25 0.21 -0.03 0.71 -0.57 0.00 11 8 -0.01 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.04 0.00 12 1 0.17 -0.05 -0.03 -0.04 0.04 0.00 0.02 -0.11 0.04 13 1 0.29 0.01 -0.01 -0.01 -0.05 0.26 -0.02 -0.02 0.09 14 8 -0.04 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 15 1 0.71 0.00 -0.17 -0.12 -0.15 -0.05 -0.07 -0.04 -0.01 22 23 24 A A A Frequencies -- 874.8020 939.7067 979.3142 Red. masses -- 1.0516 1.0141 1.0126 Frc consts -- 0.4742 0.5276 0.5722 IR Inten -- 131.7020 0.6478 0.7329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 -0.43 0.13 0.06 0.67 -0.19 -0.09 3 1 -0.05 0.01 0.01 -0.24 0.08 0.03 -0.66 0.19 0.10 4 1 0.02 0.01 0.03 0.82 -0.23 -0.11 0.16 -0.04 -0.01 5 17 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 6 17 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 7 1 -0.13 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 -0.03 8 8 0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.13 0.07 0.76 0.00 -0.01 -0.02 0.00 0.00 -0.02 10 1 -0.03 0.02 0.07 0.02 -0.02 -0.01 0.02 -0.02 0.00 11 8 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.22 -0.09 -0.03 -0.01 0.00 0.00 0.01 0.01 0.00 13 1 -0.12 0.00 -0.03 0.01 0.00 0.00 0.03 0.00 -0.01 14 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.53 0.00 0.12 0.02 0.00 0.00 0.03 0.00 -0.01 25 26 27 A A A Frequencies -- 1084.0294 1423.8062 1430.7732 Red. masses -- 1.0423 1.1045 1.1013 Frc consts -- 0.7217 1.3192 1.3283 IR Inten -- 142.7053 4.9532 6.1176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.02 -0.08 0.04 -0.02 -0.03 -0.08 2 1 0.53 -0.15 -0.06 0.21 0.64 0.14 0.11 0.41 -0.01 3 1 0.64 -0.19 -0.09 0.04 0.42 -0.57 -0.04 -0.31 0.26 4 1 0.46 -0.13 -0.07 -0.03 -0.08 0.02 0.17 0.25 0.74 5 17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.02 0.02 0.01 0.03 0.01 0.00 0.01 -0.02 10 1 -0.03 0.03 0.00 0.02 -0.01 0.01 -0.01 0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.01 13 1 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1710.2642 1736.0606 1757.7592 Red. masses -- 1.0788 1.0732 1.0752 Frc consts -- 1.8591 1.9056 1.9574 IR Inten -- 81.3234 104.0529 155.2702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.02 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 3 1 -0.01 0.01 0.00 -0.01 -0.02 0.03 0.00 0.00 0.01 4 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.00 0.00 0.66 0.06 -0.07 -0.11 -0.01 -0.07 8 8 0.00 0.00 0.00 -0.05 -0.05 0.00 0.01 0.00 0.00 9 1 0.00 -0.02 -0.01 0.14 0.71 0.05 -0.01 -0.07 0.01 10 1 0.00 0.11 0.74 -0.03 0.02 0.03 0.00 -0.01 -0.04 11 8 0.03 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.41 -0.46 0.23 0.01 0.00 0.00 0.02 0.02 -0.01 13 1 0.01 0.00 0.04 0.02 -0.01 0.07 0.13 -0.08 0.63 14 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.06 15 1 0.00 0.04 0.01 0.01 0.08 0.03 0.02 0.69 0.28 31 32 33 A A A Frequencies -- 3219.2963 3409.8905 3422.0472 Red. masses -- 1.0079 1.1226 1.1245 Frc consts -- 6.1545 7.6905 7.7584 IR Inten -- 0.0491 4.0723 4.9014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.09 0.04 -0.02 -0.03 -0.09 2 1 0.04 -0.10 0.56 -0.03 0.07 -0.43 0.05 -0.13 0.68 3 1 -0.17 -0.41 -0.36 0.12 0.28 0.26 0.22 0.52 0.44 4 1 0.12 0.54 -0.21 0.16 0.73 -0.28 0.00 0.02 -0.02 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 34 35 36 A A A Frequencies -- 3473.2108 3534.0286 3573.6289 Red. masses -- 1.0599 1.0528 1.0542 Frc consts -- 7.5329 7.7473 7.9319 IR Inten -- 563.4450 265.8832 244.8694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.05 0.00 -0.05 0.37 0.03 -0.04 0.21 0.02 8 8 -0.02 0.00 0.00 -0.04 -0.01 0.00 -0.03 -0.01 0.00 9 1 0.26 -0.06 -0.03 0.64 -0.15 -0.08 0.53 -0.12 -0.07 10 1 0.60 0.72 -0.07 -0.17 -0.20 0.02 -0.06 -0.07 0.00 11 8 -0.04 -0.04 0.01 0.01 0.01 0.00 0.00 0.00 0.00 12 1 -0.04 -0.07 -0.13 0.01 0.02 0.03 0.01 0.01 0.01 13 1 0.00 0.00 0.00 -0.01 0.11 -0.01 0.01 -0.21 0.00 14 8 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.01 -0.01 0.04 15 1 0.02 -0.04 0.08 0.12 -0.24 0.51 -0.16 0.31 -0.69 37 38 39 A A A Frequencies -- 3658.2492 3724.0232 3799.9920 Red. masses -- 1.0795 1.0711 1.0686 Frc consts -- 8.5116 8.7516 9.0911 IR Inten -- 301.6143 130.6813 66.6229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 0.89 0.07 -0.01 0.09 0.01 0.00 0.00 0.00 8 8 0.03 -0.06 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.40 0.06 0.05 0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.05 0.06 -0.01 0.01 0.01 0.00 -0.09 -0.10 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.05 12 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.19 -0.33 -0.91 13 1 0.00 -0.09 -0.01 -0.02 0.96 0.12 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 0.00 0.00 15 1 -0.01 0.02 -0.03 -0.05 0.06 -0.21 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 138.99287 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1302.384962248.070563006.53597 X 0.99981 0.01795 0.00820 Y -0.01792 0.99983 -0.00365 Z -0.00827 0.00350 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06650 0.03853 0.02881 Rotational constants (GHZ): 1.38572 0.80280 0.60027 1 imaginary frequencies ignored. Zero-point vibrational energy 295624.9 (Joules/Mol) 70.65605 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 27.29 41.39 88.57 107.23 169.83 (Kelvin) 188.15 224.12 276.69 285.60 300.02 302.70 321.15 420.53 528.39 580.81 620.28 761.78 923.66 959.88 1035.18 1258.64 1352.03 1409.01 1559.67 2048.54 2058.56 2460.69 2497.80 2529.02 4631.84 4906.07 4923.56 4997.17 5084.67 5141.65 5263.40 5358.03 5467.33 Zero-point correction= 0.112598 (Hartree/Particle) Thermal correction to Energy= 0.125695 Thermal correction to Enthalpy= 0.126639 Thermal correction to Gibbs Free Energy= 0.070650 Sum of electronic and zero-point Energies= -1189.597079 Sum of electronic and thermal Energies= -1189.583982 Sum of electronic and thermal Enthalpies= -1189.583038 Sum of electronic and thermal Free Energies= -1189.639026 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 78.875 40.649 117.838 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.699 Rotational 0.889 2.981 30.555 Vibrational 77.097 34.687 46.584 Vibration 1 0.593 1.986 6.740 Vibration 2 0.593 1.984 5.913 Vibration 3 0.597 1.973 4.406 Vibration 4 0.599 1.966 4.030 Vibration 5 0.608 1.934 3.132 Vibration 6 0.612 1.923 2.935 Vibration 7 0.620 1.896 2.601 Vibration 8 0.634 1.851 2.205 Vibration 9 0.637 1.842 2.147 Vibration 10 0.642 1.828 2.057 Vibration 11 0.643 1.825 2.040 Vibration 12 0.649 1.806 1.933 Vibration 13 0.688 1.688 1.461 Vibration 14 0.740 1.540 1.091 Vibration 15 0.769 1.462 0.949 Vibration 16 0.792 1.402 0.855 Vibration 17 0.884 1.185 0.588 Q Log10(Q) Ln(Q) Total Bot 0.318511D-32 -32.496876 -74.826822 Total V=0 0.196929D+20 19.294310 44.426791 Vib (Bot) 0.465614D-46 -46.331974 -106.683313 Vib (Bot) 1 0.109218D+02 1.038293 2.390757 Vib (Bot) 2 0.719810D+01 0.857218 1.973818 Vib (Bot) 3 0.335376D+01 0.525532 1.210083 Vib (Bot) 4 0.276544D+01 0.441765 1.017201 Vib (Bot) 5 0.173206D+01 0.238564 0.549313 Vib (Bot) 6 0.155863D+01 0.192743 0.443807 Vib (Bot) 7 0.129952D+01 0.113781 0.261991 Vib (Bot) 8 0.103982D+01 0.016959 0.039050 Vib (Bot) 9 0.100506D+01 0.002193 0.005051 Vib (Bot) 10 0.953049D+00 -0.020885 -0.048089 Vib (Bot) 11 0.943911D+00 -0.025069 -0.057723 Vib (Bot) 12 0.884962D+00 -0.053076 -0.122211 Vib (Bot) 13 0.653457D+00 -0.184783 -0.425478 Vib (Bot) 14 0.496670D+00 -0.303932 -0.699830 Vib (Bot) 15 0.440332D+00 -0.356220 -0.820226 Vib (Bot) 16 0.403802D+00 -0.393831 -0.906830 Vib (Bot) 17 0.302211D+00 -0.519690 -1.196631 Vib (V=0) 0.287880D+06 5.459212 12.570300 Vib (V=0) 1 0.114332D+02 1.058168 2.436522 Vib (V=0) 2 0.771545D+01 0.887361 2.043225 Vib (V=0) 3 0.389083D+01 0.590042 1.358622 Vib (V=0) 4 0.331028D+01 0.519865 1.197033 Vib (V=0) 5 0.230279D+01 0.362254 0.834120 Vib (V=0) 6 0.213686D+01 0.329777 0.759340 Vib (V=0) 7 0.189239D+01 0.277010 0.637839 Vib (V=0) 8 0.165379D+01 0.218480 0.503069 Vib (V=0) 9 0.162257D+01 0.210202 0.484008 Vib (V=0) 10 0.157624D+01 0.197624 0.455045 Vib (V=0) 11 0.156816D+01 0.195391 0.449904 Vib (V=0) 12 0.151644D+01 0.180826 0.416368 Vib (V=0) 13 0.132280D+01 0.121496 0.279754 Vib (V=0) 14 0.120476D+01 0.080899 0.186277 Vib (V=0) 15 0.116625D+01 0.066793 0.153796 Vib (V=0) 16 0.114269D+01 0.057930 0.133389 Vib (V=0) 17 0.108424D+01 0.035124 0.080875 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.644086D+08 7.808944 17.980758 Rotational 0.106207D+07 6.026154 13.875733 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001301 0.000007479 0.000000986 2 1 -0.000001984 -0.000000322 0.000002610 3 1 -0.000000678 -0.000000539 0.000000519 4 1 -0.000003010 -0.000002698 0.000005895 5 17 -0.000003343 -0.000002383 0.000000953 6 17 -0.000000427 0.000001988 0.000002749 7 1 0.000010446 -0.000014335 -0.000002648 8 8 -0.000000223 0.000002695 0.000001176 9 1 -0.000008457 0.000000511 -0.000005373 10 1 0.000004399 0.000007696 0.000001559 11 8 -0.000000117 -0.000001608 -0.000001662 12 1 0.000001427 0.000002033 -0.000001659 13 1 -0.000002172 0.000000920 -0.000001297 14 8 0.000006509 -0.000000498 -0.000004844 15 1 -0.000003672 -0.000000936 0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014335 RMS 0.000004126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009283 RMS 0.000002054 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. Eigenvalues --- -0.01937 0.00026 0.00029 0.00057 0.00077 Eigenvalues --- 0.00100 0.00123 0.00159 0.00264 0.00319 Eigenvalues --- 0.00348 0.00539 0.00762 0.00899 0.01110 Eigenvalues --- 0.01412 0.01502 0.01568 0.01668 0.01756 Eigenvalues --- 0.02033 0.02101 0.02273 0.02734 0.03182 Eigenvalues --- 0.03520 0.07741 0.08570 0.09282 0.09564 Eigenvalues --- 0.30169 0.31000 0.37829 0.42087 0.44088 Eigenvalues --- 0.45034 0.46822 0.48909 0.518331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.019371 Eigenvector: 1 R1 -0.00156 R2 -0.00280 R3 -0.00251 R4 -0.63613 R5 0.65051 R6 -0.17271 R7 0.15936 R8 -0.06403 R9 0.05717 R10 -0.05482 R11 0.09080 R12 -0.04895 R13 -0.09412 R14 0.11620 R15 0.10547 R16 0.03604 R17 -0.09384 R18 -0.00882 R19 0.00769 R20 -0.00379 R21 -0.05954 R22 0.01705 R23 0.00000 R24 -0.00402 R25 0.00089 A1 0.01401 A2 0.01218 A3 0.01080 A4 0.02890 A5 0.01171 A6 0.01430 A7 0.00724 A8 0.00791 A9 0.01316 A10 0.05598 A11 0.01973 A12 0.04518 A13 0.04925 A14 0.00839 A15 -0.07080 A16 -0.03932 A17 0.03944 A18 -0.01889 A19 0.04934 A20 0.07342 A21 0.04600 A22 0.02918 A23 -0.01454 A24 -0.00596 A25 0.00751 A26 0.01248 D1 -0.03152 D2 -0.03109 D3 0.00562 D4 -0.03010 D5 -0.01149 D6 0.01264 D7 -0.03375 D8 -0.00791 D9 0.02096 D10 0.03793 D11 0.02676 D12 0.04164 D13 0.01513 D14 0.00401 D15 -0.02831 D16 0.04193 D17 0.06184 D18 0.04731 D19 0.00041 D20 0.00117 D21 -0.03200 Angle between quadratic step and forces= 78.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036216 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.00000 0.00000 0.00000 0.00000 2.03081 R2 2.03106 0.00000 0.00000 0.00000 0.00000 2.03106 R3 2.03400 0.00000 0.00000 0.00001 0.00001 2.03401 R4 4.50087 0.00000 0.00000 0.00003 0.00003 4.50090 R5 4.43094 0.00000 0.00000 -0.00003 -0.00003 4.43091 R6 5.79737 0.00000 0.00000 0.00008 0.00008 5.79746 R7 5.49738 0.00000 0.00000 0.00020 0.00020 5.49757 R8 4.88486 0.00000 0.00000 0.00000 0.00000 4.88486 R9 4.86003 0.00000 0.00000 0.00001 0.00001 4.86004 R10 4.87525 0.00000 0.00000 0.00006 0.00006 4.87531 R11 4.87708 0.00000 0.00000 0.00002 0.00002 4.87710 R12 5.62095 0.00000 0.00000 0.00077 0.00077 5.62172 R13 4.98256 0.00000 0.00000 -0.00004 -0.00004 4.98252 R14 4.95883 0.00000 0.00000 -0.00004 -0.00004 4.95880 R15 4.69505 0.00000 0.00000 -0.00037 -0.00037 4.69468 R16 5.11907 0.00000 0.00000 0.00023 0.00023 5.11930 R17 4.25318 0.00000 0.00000 -0.00001 -0.00001 4.25317 R18 1.84780 0.00001 0.00000 0.00003 0.00003 1.84783 R19 1.85592 0.00001 0.00000 0.00001 0.00001 1.85593 R20 3.65641 0.00000 0.00000 -0.00011 -0.00011 3.65630 R21 3.61286 0.00000 0.00000 0.00008 0.00008 3.61294 R22 1.86333 0.00000 0.00000 -0.00001 -0.00001 1.86332 R23 1.83224 0.00000 0.00000 0.00000 0.00000 1.83224 R24 1.84045 0.00000 0.00000 0.00000 0.00000 1.84045 R25 1.85562 0.00000 0.00000 0.00000 0.00000 1.85562 A1 2.10735 0.00000 0.00000 0.00000 0.00000 2.10736 A2 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A3 2.08959 0.00000 0.00000 -0.00001 -0.00001 2.08959 A4 1.56777 0.00000 0.00000 -0.00026 -0.00026 1.56751 A5 0.74030 0.00000 0.00000 0.00000 0.00000 0.74029 A6 0.72732 0.00000 0.00000 0.00001 0.00001 0.72733 A7 1.15781 0.00000 0.00000 0.00012 0.00012 1.15793 A8 1.78818 0.00000 0.00000 -0.00019 -0.00019 1.78799 A9 0.72900 0.00000 0.00000 0.00000 0.00000 0.72900 A10 1.18719 0.00000 0.00000 0.00004 0.00004 1.18723 A11 1.13837 0.00000 0.00000 -0.00025 -0.00025 1.13812 A12 1.78371 0.00000 0.00000 0.00009 0.00009 1.78380 A13 1.76607 0.00000 0.00000 -0.00028 -0.00028 1.76579 A14 1.11835 0.00000 0.00000 -0.00005 -0.00005 1.11829 A15 2.71787 0.00000 0.00000 -0.00004 -0.00004 2.71783 A16 1.84729 0.00000 0.00000 0.00010 0.00010 1.84739 A17 1.57974 0.00000 0.00000 0.00003 0.00003 1.57978 A18 1.79859 0.00000 0.00000 0.00026 0.00026 1.79885 A19 2.92800 -0.00001 0.00000 -0.00046 -0.00046 2.92753 A20 2.89590 0.00000 0.00000 0.00012 0.00012 2.89602 A21 2.00847 0.00000 0.00000 -0.00012 -0.00012 2.00834 A22 1.78712 0.00000 0.00000 -0.00005 -0.00005 1.78707 A23 1.81772 0.00000 0.00000 0.00000 0.00000 1.81773 A24 2.51060 0.00000 0.00000 0.00002 0.00002 2.51061 A25 1.78318 0.00000 0.00000 0.00000 0.00000 1.78318 A26 2.77508 0.00000 0.00000 0.00006 0.00006 2.77514 D1 1.61542 0.00000 0.00000 -0.00133 -0.00133 1.61409 D2 0.80937 0.00000 0.00000 -0.00130 -0.00130 0.80807 D3 1.23658 0.00000 0.00000 -0.00139 -0.00139 1.23519 D4 -0.45012 0.00000 0.00000 -0.00102 -0.00102 -0.45114 D5 -1.09621 0.00000 0.00000 -0.00013 -0.00013 -1.09634 D6 -0.72574 0.00000 0.00000 -0.00018 -0.00018 -0.72592 D7 -1.08925 0.00000 0.00000 -0.00007 -0.00007 -1.08932 D8 -1.46926 0.00000 0.00000 -0.00014 -0.00014 -1.46940 D9 0.24539 0.00000 0.00000 0.00009 0.00009 0.24548 D10 -1.35021 0.00000 0.00000 0.00062 0.00062 -1.34959 D11 0.46017 0.00000 0.00000 0.00091 0.00091 0.46108 D12 1.95417 0.00000 0.00000 0.00202 0.00202 1.95619 D13 0.30797 0.00000 0.00000 0.00188 0.00188 0.30985 D14 -0.43066 0.00000 0.00000 0.00105 0.00105 -0.42960 D15 1.42634 0.00000 0.00000 0.00118 0.00118 1.42752 D16 -1.96548 0.00000 0.00000 -0.00111 -0.00111 -1.96659 D17 -0.00581 0.00000 0.00000 -0.00120 -0.00120 -0.00701 D18 0.93927 0.00000 0.00000 -0.00139 -0.00139 0.93788 D19 -1.00232 0.00000 0.00000 -0.00127 -0.00127 -1.00358 D20 -0.28106 0.00000 0.00000 0.00040 0.00040 -0.28067 D21 0.40715 0.00000 0.00000 -0.00144 -0.00144 0.40571 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001125 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-9.224372D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0763 -DE/DX = 0.0 ! ! R4 R(1,5) 2.3818 -DE/DX = 0.0 ! ! R5 R(1,6) 2.3448 -DE/DX = 0.0 ! ! R6 R(1,7) 3.0678 -DE/DX = 0.0 ! ! R7 R(1,10) 2.9091 -DE/DX = 0.0 ! ! R8 R(2,5) 2.585 -DE/DX = 0.0 ! ! R9 R(2,6) 2.5718 -DE/DX = 0.0 ! ! R10 R(3,5) 2.5799 -DE/DX = 0.0 ! ! R11 R(3,6) 2.5808 -DE/DX = 0.0 ! ! R12 R(3,11) 2.9745 -DE/DX = 0.0 ! ! R13 R(4,5) 2.6367 -DE/DX = 0.0 ! ! R14 R(4,6) 2.6241 -DE/DX = 0.0 ! ! R15 R(5,7) 2.4845 -DE/DX = 0.0 ! ! R16 R(5,13) 2.7089 -DE/DX = 0.0 ! ! R17 R(6,10) 2.2507 -DE/DX = 0.0 ! ! R18 R(7,8) 0.9778 -DE/DX = 0.0 ! ! R19 R(8,9) 0.9821 -DE/DX = 0.0 ! ! R20 R(8,15) 1.9349 -DE/DX = 0.0 ! ! R21 R(9,11) 1.9118 -DE/DX = 0.0 ! ! R22 R(10,11) 0.986 -DE/DX = 0.0 ! ! R23 R(11,12) 0.9696 -DE/DX = 0.0 ! ! R24 R(13,14) 0.9739 -DE/DX = 0.0 ! ! R25 R(14,15) 0.982 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.7425 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.4823 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.7249 -DE/DX = 0.0 ! ! A4 A(1,5,13) 89.8265 -DE/DX = 0.0 ! ! A5 A(2,5,3) 42.416 -DE/DX = 0.0 ! ! A6 A(2,5,4) 41.6725 -DE/DX = 0.0 ! ! A7 A(2,5,7) 66.3375 -DE/DX = 0.0 ! ! A8 A(2,5,13) 102.455 -DE/DX = 0.0 ! ! A9 A(3,5,4) 41.7686 -DE/DX = 0.0 ! ! A10 A(3,5,7) 68.0212 -DE/DX = 0.0 ! ! A11 A(3,5,13) 65.2238 -DE/DX = 0.0 ! ! A12 A(4,5,7) 102.1988 -DE/DX = 0.0 ! ! A13 A(4,5,13) 101.1882 -DE/DX = 0.0 ! ! A14 A(7,5,13) 64.0766 -DE/DX = 0.0 ! ! A15 A(5,7,8) 155.7225 -DE/DX = 0.0 ! ! A16 A(7,8,9) 105.8419 -DE/DX = 0.0 ! ! A17 A(7,8,15) 90.5127 -DE/DX = 0.0 ! ! A18 A(9,8,15) 103.0517 -DE/DX = 0.0 ! ! A19 A(8,9,11) 167.7619 -DE/DX = 0.0 ! ! A20 A(6,10,11) 165.923 -DE/DX = 0.0 ! ! A21 A(9,11,10) 115.0766 -DE/DX = 0.0 ! ! A22 A(9,11,12) 102.3946 -DE/DX = 0.0 ! ! A23 A(10,11,12) 104.1479 -DE/DX = 0.0 ! ! A24 A(5,13,14) 143.8466 -DE/DX = 0.0 ! ! A25 A(13,14,15) 102.1687 -DE/DX = 0.0 ! ! A26 A(8,15,14) 159.0002 -DE/DX = 0.0 ! ! D1 D(2,5,7,8) 92.5568 -DE/DX = 0.0 ! ! D2 D(3,5,7,8) 46.3736 -DE/DX = 0.0 ! ! D3 D(4,5,7,8) 70.8506 -DE/DX = 0.0 ! ! D4 D(13,5,7,8) -25.7901 -DE/DX = 0.0 ! ! D5 D(1,5,13,14) -62.8084 -DE/DX = 0.0 ! ! D6 D(2,5,13,14) -41.582 -DE/DX = 0.0 ! ! D7 D(3,5,13,14) -62.4094 -DE/DX = 0.0 ! ! D8 D(4,5,13,14) -84.1823 -DE/DX = 0.0 ! ! D9 D(7,5,13,14) 14.0597 -DE/DX = 0.0 ! ! D10 D(5,7,8,9) -77.361 -DE/DX = 0.0 ! ! D11 D(5,7,8,15) 26.3659 -DE/DX = 0.0 ! ! D12 D(7,8,9,11) 111.9657 -DE/DX = 0.0 ! ! D13 D(15,8,9,11) 17.6456 -DE/DX = 0.0 ! ! D14 D(7,8,15,14) -24.6749 -DE/DX = 0.0 ! ! D15 D(9,8,15,14) 81.7232 -DE/DX = 0.0 ! ! D16 D(8,9,11,10) -112.6135 -DE/DX = 0.0 ! ! D17 D(8,9,11,12) -0.3331 -DE/DX = 0.0 ! ! D18 D(6,10,11,9) 53.8161 -DE/DX = 0.0 ! ! D19 D(6,10,11,12) -57.4284 -DE/DX = 0.0 ! ! D20 D(5,13,14,15) -16.1038 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Tue Jul 5 18:23:15 2005.