Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/125028/Gau-21185.inp" -scrdir="/scratch/webmo-13362/125028/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21186. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 31-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N M062X/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit y FREQ ---------------------------------------------------------------------- 1/5=1,10=7,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- 1. Biphenyl (0° Dihedral) ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 H 13 B13 12 A12 11 D11 0 H 12 B14 11 A13 10 D12 0 H 11 B15 10 A14 9 D13 0 H 10 B16 9 A15 8 D14 0 H 9 B17 8 A16 13 D15 0 H 4 B18 5 A17 6 D16 0 H 3 B19 4 A18 5 D17 0 H 2 B20 1 A19 6 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.39468 B2 1.39468 B3 1.39374 B4 1.40576 B5 1.39374 B6 1.08356 B7 1.48734 B8 1.40576 B9 1.39374 B10 1.39468 B11 1.39468 B12 1.39374 B13 1.08356 B14 1.08579 B15 1.08537 B16 1.08579 B17 1.08356 B18 1.08356 B19 1.08579 B20 1.08537 B21 1.08579 A1 118.9311 A2 120.45643 A3 121.51809 A4 120.45643 A5 118.02377 A6 121.44006 A7 121.44006 A8 121.51809 A9 120.45643 A10 118.9311 A11 120.45643 A12 118.02377 A13 120.12796 A14 120.53445 A15 119.41561 A16 120.45814 A17 120.45814 A18 119.41561 A19 120.53445 A20 120.12796 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 0. D11 180. D12 180. D13 180. D14 180. D15 180. D16 180. D17 180. D18 180. D19 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 estimate D2E/DX2 ! ! R2 R(1,6) 1.3937 estimate D2E/DX2 ! ! R3 R(1,22) 1.0858 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,21) 1.0854 estimate D2E/DX2 ! ! R6 R(3,4) 1.3937 estimate D2E/DX2 ! ! R7 R(3,20) 1.0858 estimate D2E/DX2 ! ! R8 R(4,5) 1.4058 estimate D2E/DX2 ! ! R9 R(4,19) 1.0836 estimate D2E/DX2 ! ! R10 R(5,6) 1.4058 estimate D2E/DX2 ! ! R11 R(5,8) 1.4873 estimate D2E/DX2 ! ! R12 R(6,7) 1.0836 estimate D2E/DX2 ! ! R13 R(8,9) 1.4058 estimate D2E/DX2 ! ! R14 R(8,13) 1.4058 estimate D2E/DX2 ! ! R15 R(9,10) 1.3937 estimate D2E/DX2 ! ! R16 R(9,18) 1.0836 estimate D2E/DX2 ! ! R17 R(10,11) 1.3947 estimate D2E/DX2 ! ! R18 R(10,17) 1.0858 estimate D2E/DX2 ! ! R19 R(11,12) 1.3947 estimate D2E/DX2 ! ! R20 R(11,16) 1.0854 estimate D2E/DX2 ! ! R21 R(12,13) 1.3937 estimate D2E/DX2 ! ! R22 R(12,15) 1.0858 estimate D2E/DX2 ! ! R23 R(13,14) 1.0836 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4564 estimate D2E/DX2 ! ! A2 A(2,1,22) 120.128 estimate D2E/DX2 ! ! A3 A(6,1,22) 119.4156 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.9311 estimate D2E/DX2 ! ! A5 A(1,2,21) 120.5345 estimate D2E/DX2 ! ! A6 A(3,2,21) 120.5345 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.4564 estimate D2E/DX2 ! ! A8 A(2,3,20) 120.128 estimate D2E/DX2 ! ! A9 A(4,3,20) 119.4156 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.5181 estimate D2E/DX2 ! ! A11 A(3,4,19) 118.0238 estimate D2E/DX2 ! ! A12 A(5,4,19) 120.4581 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.1199 estimate D2E/DX2 ! ! A14 A(4,5,8) 121.4401 estimate D2E/DX2 ! ! A15 A(6,5,8) 121.4401 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.5181 estimate D2E/DX2 ! ! A17 A(1,6,7) 118.0238 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.4581 estimate D2E/DX2 ! ! A19 A(5,8,9) 121.4401 estimate D2E/DX2 ! ! A20 A(5,8,13) 121.4401 estimate D2E/DX2 ! ! A21 A(9,8,13) 117.1199 estimate D2E/DX2 ! ! A22 A(8,9,10) 121.5181 estimate D2E/DX2 ! ! A23 A(8,9,18) 120.4581 estimate D2E/DX2 ! ! A24 A(10,9,18) 118.0238 estimate D2E/DX2 ! ! A25 A(9,10,11) 120.4564 estimate D2E/DX2 ! ! A26 A(9,10,17) 119.4156 estimate D2E/DX2 ! ! A27 A(11,10,17) 120.128 estimate D2E/DX2 ! ! A28 A(10,11,12) 118.9311 estimate D2E/DX2 ! ! A29 A(10,11,16) 120.5345 estimate D2E/DX2 ! ! A30 A(12,11,16) 120.5345 estimate D2E/DX2 ! ! A31 A(11,12,13) 120.4564 estimate D2E/DX2 ! ! A32 A(11,12,15) 120.128 estimate D2E/DX2 ! ! A33 A(13,12,15) 119.4156 estimate D2E/DX2 ! ! A34 A(8,13,12) 121.5181 estimate D2E/DX2 ! ! A35 A(8,13,14) 120.4581 estimate D2E/DX2 ! ! A36 A(12,13,14) 118.0238 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,21) 180.0 estimate D2E/DX2 ! ! D3 D(22,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(22,1,2,21) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(22,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(22,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,20) 180.0 estimate D2E/DX2 ! ! D11 D(21,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(21,2,3,20) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,19) 180.0 estimate D2E/DX2 ! ! D15 D(20,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(20,3,4,19) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(19,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(19,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,8,13) 180.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(6,5,8,13) 0.0 estimate D2E/DX2 ! ! D29 D(5,8,9,10) 180.0 estimate D2E/DX2 ! ! D30 D(5,8,9,18) 0.0 estimate D2E/DX2 ! ! D31 D(13,8,9,10) 0.0 estimate D2E/DX2 ! ! D32 D(13,8,9,18) 180.0 estimate D2E/DX2 ! ! D33 D(5,8,13,12) 180.0 estimate D2E/DX2 ! ! D34 D(5,8,13,14) 0.0 estimate D2E/DX2 ! ! D35 D(9,8,13,12) 0.0 estimate D2E/DX2 ! ! D36 D(9,8,13,14) 180.0 estimate D2E/DX2 ! ! D37 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D38 D(8,9,10,17) 180.0 estimate D2E/DX2 ! ! D39 D(18,9,10,11) 180.0 estimate D2E/DX2 ! ! D40 D(18,9,10,17) 0.0 estimate D2E/DX2 ! ! D41 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D42 D(9,10,11,16) 180.0 estimate D2E/DX2 ! ! D43 D(17,10,11,12) 180.0 estimate D2E/DX2 ! ! D44 D(17,10,11,16) 0.0 estimate D2E/DX2 ! ! D45 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D46 D(10,11,12,15) 180.0 estimate D2E/DX2 ! ! D47 D(16,11,12,13) 180.0 estimate D2E/DX2 ! ! D48 D(16,11,12,15) 0.0 estimate D2E/DX2 ! ! D49 D(11,12,13,8) 0.0 estimate D2E/DX2 ! ! D50 D(11,12,13,14) 180.0 estimate D2E/DX2 ! ! D51 D(15,12,13,8) 180.0 estimate D2E/DX2 ! ! D52 D(15,12,13,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 121 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.394680 3 6 0 1.220627 0.000000 2.069367 4 6 0 2.420124 0.000000 1.359633 5 6 0 2.442342 0.000000 -0.045949 6 6 0 1.201426 0.000000 -0.706464 7 1 0 1.155434 0.000000 -1.789050 8 6 0 3.723424 0.000000 -0.801601 9 6 0 4.964340 0.000000 -0.141086 10 6 0 6.165766 0.000000 -0.847550 11 6 0 6.165766 0.000000 -2.242229 12 6 0 4.945139 0.000000 -2.916916 13 6 0 3.745642 0.000000 -2.207183 14 1 0 2.820409 0.000000 -2.771144 15 1 0 4.922459 0.000000 -4.002470 16 1 0 7.100624 0.000000 -2.793660 17 1 0 7.104873 0.000000 -0.302555 18 1 0 5.010332 0.000000 0.941501 19 1 0 3.345357 0.000000 1.923595 20 1 0 1.243306 0.000000 3.154921 21 1 0 -0.934858 0.000000 1.946111 22 1 0 -0.939108 0.000000 -0.544994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394680 0.000000 3 C 2.402542 1.394680 0.000000 4 C 2.775897 2.420378 1.393741 0.000000 5 C 2.442774 2.835568 2.442774 1.405757 0.000000 6 C 1.393741 2.420378 2.775897 2.398746 1.405757 7 H 2.129725 3.386911 3.858968 3.393177 2.166688 8 C 3.808733 4.322908 3.808733 2.523792 1.487340 9 C 4.966345 5.196465 4.347584 2.953844 2.523792 10 C 6.223746 6.560813 5.741324 4.347584 3.808733 11 C 6.560813 7.158476 6.560813 5.196465 4.322908 12 C 5.741324 6.560813 6.223746 4.966345 3.808733 13 C 4.347584 5.196465 4.966345 3.805151 2.523792 14 H 3.953979 5.030785 5.098024 4.150127 2.751296 15 H 6.344318 7.304782 7.111313 5.917249 4.669587 16 H 7.630425 8.243849 7.630425 6.257549 5.408281 17 H 7.111313 7.304782 6.344318 4.970890 4.669587 18 H 5.098024 5.030785 3.953979 2.623740 2.751296 19 H 3.858968 3.386911 2.129725 1.083563 2.166688 20 H 3.391067 2.155054 1.085791 2.146615 3.418077 21 H 2.159006 1.085373 2.159006 3.405856 3.920941 22 H 1.085791 2.155054 3.391067 3.861611 3.418077 6 7 8 9 10 6 C 0.000000 7 H 1.083563 0.000000 8 C 2.523792 2.751296 0.000000 9 C 3.805151 4.150127 1.405757 0.000000 10 C 4.966345 5.098024 2.442774 1.393741 0.000000 11 C 5.196465 5.030785 2.835568 2.420378 1.394680 12 C 4.347584 3.953979 2.442774 2.775897 2.402542 13 C 2.953844 2.623740 1.405757 2.398746 2.775897 14 H 2.623740 1.933042 2.166688 3.393177 3.858968 15 H 4.970890 4.369177 3.418077 3.861611 3.391067 16 H 6.257549 6.029471 3.920941 3.405856 2.159006 17 H 5.917249 6.132332 3.418077 2.146615 1.085791 18 H 4.150127 4.723997 2.166688 1.083563 2.129725 19 H 3.393177 4.310394 2.751296 2.623740 3.953979 20 H 3.861611 4.944752 4.669587 4.970890 6.344318 21 H 3.405856 4.280274 5.408281 6.257549 7.630425 22 H 2.146615 2.436140 4.669587 5.917249 7.111313 11 12 13 14 15 11 C 0.000000 12 C 1.394680 0.000000 13 C 2.420378 1.393741 0.000000 14 H 3.386911 2.129725 1.083563 0.000000 15 H 2.155054 1.085791 2.146615 2.436140 0.000000 16 H 1.085373 2.159006 3.405856 4.280274 2.491108 17 H 2.155054 3.391067 3.861611 4.944752 4.295614 18 H 3.386911 3.858968 3.393177 4.310394 4.944752 19 H 5.030785 5.098024 4.150127 4.723997 6.132332 20 H 7.304782 7.111313 5.917249 6.132332 8.047634 21 H 8.243849 7.630425 6.257549 6.029471 8.348280 22 H 7.304782 6.344318 4.970890 4.369177 6.805300 16 17 18 19 20 16 H 0.000000 17 H 2.491108 0.000000 18 H 4.280274 2.436140 0.000000 19 H 6.029471 4.369177 1.933042 0.000000 20 H 8.348280 6.805300 4.369177 2.436140 0.000000 21 H 9.329222 8.348280 6.029471 4.280274 2.491108 22 H 8.348280 8.047634 6.132332 4.944752 4.295614 21 22 21 H 0.000000 22 H 2.491108 0.000000 Stoichiometry C12H10 Framework group D2H[C2"(HCC.CCH),SG(C8H8)] Deg. of freedom 11 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.201271 2.870662 2 6 0 0.000000 0.000000 3.579238 3 6 0 0.000000 -1.201271 2.870662 4 6 0 0.000000 -1.199373 1.476922 5 6 0 0.000000 0.000000 0.743670 6 6 0 0.000000 1.199373 1.476922 7 1 0 0.000000 2.155197 0.966521 8 6 0 0.000000 0.000000 -0.743670 9 6 0 0.000000 -1.199373 -1.476922 10 6 0 0.000000 -1.201271 -2.870662 11 6 0 0.000000 0.000000 -3.579238 12 6 0 0.000000 1.201271 -2.870662 13 6 0 0.000000 1.199373 -1.476922 14 1 0 0.000000 2.155197 -0.966521 15 1 0 0.000000 2.147807 -3.402650 16 1 0 0.000000 0.000000 -4.664611 17 1 0 0.000000 -2.147807 -3.402650 18 1 0 0.000000 -2.155197 -0.966521 19 1 0 0.000000 -2.155197 0.966521 20 1 0 0.000000 -2.147807 3.402650 21 1 0 0.000000 0.000000 4.664611 22 1 0 0.000000 2.147807 3.402650 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8774250 0.5521519 0.4632570 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of AG symmetry. There are 22 symmetry adapted cartesian basis functions of B1G symmetry. There are 31 symmetry adapted cartesian basis functions of B2G symmetry. There are 65 symmetry adapted cartesian basis functions of B3G symmetry. There are 22 symmetry adapted cartesian basis functions of AU symmetry. There are 86 symmetry adapted cartesian basis functions of B1U symmetry. There are 65 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 78 symmetry adapted basis functions of AG symmetry. There are 22 symmetry adapted basis functions of B1G symmetry. There are 31 symmetry adapted basis functions of B2G symmetry. There are 61 symmetry adapted basis functions of B3G symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 78 symmetry adapted basis functions of B1U symmetry. There are 61 symmetry adapted basis functions of B2U symmetry. There are 31 symmetry adapted basis functions of B3U symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 598.8092957119 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 384 RedAO= T EigKep= 1.54D-06 NBF= 78 22 31 61 22 78 61 31 NBsUse= 380 1.00D-06 EigRej= 8.50D-07 NBFU= 78 22 31 59 22 76 61 31 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) (B2U) (AG) (AG) (B1U) (AG) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (AG) (B2U) (B1U) (B3G) (B3U) (B1U) (B2U) (AG) (B2G) (B3G) (B3U) (B1G) (AU) (B2G) Virtual (B3U) (B1G) (AU) (B2G) (AG) (B3U) (B1U) (B2U) (AG) (B3G) (AG) (B2U) (B1U) (B2G) (B3U) (B1U) (AG) (B2G) (B1G) (B3G) (B1U) (B2U) (B3U) (AG) (AU) (B1U) (B2U) (B2U) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (AG) (B1G) (B3U) (B3G) (B3G) (B1U) (B2G) (B3U) (AG) (B1U) (B2U) (AU) (AG) (B2U) (B3G) (AG) (B1U) (B2U) (AG) (B2G) (B1U) (B2U) (B1U) (B3G) (AG) (B2U) (B1U) (B3G) (B3G) (B1U) (AG) (AG) (B3G) (B2U) (B1U) (B3U) (AG) (B2U) (B1U) (AG) (B3G) (B2G) (B1G) (B2U) (B3G) (B3U) (B1U) (AG) (B1U) (B3U) (B2U) (B3G) (B2G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B2G) (B1G) (B3U) (B2U) (AG) (AU) (B3G) (B1U) (AG) (B2G) (AU) (B3U) (B1U) (B3G) (B2U) (AG) (B2G) (B3U) (B1U) (B1G) (AU) (B2U) (B1G) (B1U) (AG) (B3G) (AG) (B1U) (B3U) (B2G) (B2U) (B3G) (B1U) (AG) (AG) (AU) (B2U) (AG) (B3G) (B1U) (B2U) (B3G) (B1U) (B1U) (B2G) (B2U) (B3G) (AG) (B1G) (B3U) (AG) (AU) (B3G) (B2U) (B3G) (B1G) (B3U) (B1U) (B2G) (AG) (B2U) (B2U) (AG) (B2G) (B1U) (B3U) (AG) (AG) (AU) (B1U) (B3G) (B2U) (B3G) (B1U) (B1U) (B2G) (B3G) (B1U) (B2U) (AG) (B1U) (AG) (B2U) (B3G) (AG) (B1G) (B3G) (B1U) (B2U) (B2U) (B3U) (B3G) (B2G) (B1U) (AU) (AG) (B1G) (B1U) (AU) (B3U) (AG) (B2G) (B3G) (B1G) (AU) (B1U) (B2U) (B3U) (AG) (B1U) (B2G) (B3G) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3U) (B2G) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (B3U) (AG) (B2U) (B1G) (B1U) (AG) (B3G) (B1U) (B1G) (AG) (B2U) (B3U) (AU) (B2G) (B3G) (AU) (B2U) (B3G) (B2U) (B2G) (B1U) (B1G) (AG) (B3U) (B2G) (B3G) (B3U) (AG) (AU) (B2U) (B2G) (B1U) (AG) (B3G) (B2U) (B1U) (B3U) (B1G) (B1G) (B2G) (AU) (AG) (B1U) (B3U) (B2U) (AG) (AU) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B1U) (B2G) (B3U) (B1G) (AG) (B1U) (AU) (B3G) (B3U) (B1G) (B2G) (B2U) (B2G) (AU) (B3U) (B3G) (B1U) (AG) (B1G) (B2U) (B2G) (B2U) (B1U) (B3G) (AU) (AG) (B1U) (AG) (B1U) (B2U) (B3G) (AG) (AG) (B2U) (B1U) (B3G) (B3G) (B1U) (AG) (B1U) (B2U) (B1U) (B3G) (AG) (B3G) (B2U) (B1U) (AG) (B1U) (AG) (B2U) (B3G) (B1U) (B2U) (B3G) (AG) (B1U) (B1U) (B2U) (B3G) (AG) (B2U) (B1U) (AG) (B1U) (AG) (B3G) The electronic state of the initial guess is 1-AG. 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(RM062X) = -463.226598694 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (AG) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (AG) (B2U) (B1U) (B2U) (B3G) (AG) (B3G) (B3U) (B2G) (B1U) (B2U) (AG) (B3G) (B3U) (B1G) (AU) (B2G) Virtual (B3U) (B1G) (AG) (B1U) (B2U) (AU) (AG) (B3G) (B2U) (B1U) (B2G) (B3U) (AG) (B2G) (AG) (B1G) (B3G) (B1U) (B3U) (AU) (B2U) (B1U) (B3U) (B2U) (AG) (B2G) (B1G) (B3U) (AG) (B3G) (B2U) (AG) (B3G) (B2G) (B1U) (AU) (B1U) (B2G) (B2U) (AG) (B3U) (B2U) (B1U) (AG) (AG) (B3G) (B1U) (B2U) (B1U) (AG) (B2G) (AG) (B3G) (B2U) (B1U) (B3G) (B1U) (B2U) (AG) (B3G) (B2U) (AG) (B1U) (B2U) (B3G) (AG) (B1U) (B3G) (B1U) (AG) (B3U) (B1U) (AG) (B2U) (B2G) (B3G) (B1G) (B2U) (AG) (B3U) (B2U) (B3U) (B3G) (B1U) (B1U) (AU) (B2G) (B2U) (AG) (B1G) (B2G) (B1U) (AG) (B3G) (B3U) (B1G) (AG) (B2U) (AU) (B2G) (B1U) (B3U) (B3G) (AG) (B3G) (AU) (B1U) (AG) (B2U) (B2G) (B1U) (B3U) (B1G) (AU) (B2U) (B3G) (B1U) (B2U) (AG) (B1G) (B1U) (AG) (AG) (B1U) (B3G) (B3U) (B2G) (AG) (B2U) (B2U) (B1U) (B3G) (AG) (AU) (B3G) (B1U) (B1U) (B3G) (B2U) (B2G) (AG) (B1G) (AG) (B3U) (B3G) (AU) (B2U) (B3G) (B1U) (B1G) (B3U) (AG) (B2G) (B1U) (B2U) (AG) (B2G) (B3U) (AG) (B2U) (AU) (B1U) (B2U) (B3G) (AG) (B1U) (B3G) (B1U) (B2G) (B3G) (AG) (B2U) (B1U) (AG) (B1U) (B3G) (B1G) (B2U) (AG) (B3G) (B1U) (B2U) (B3U) (B2U) (B3G) (B2G) (AU) (B1U) (AG) (B1G) (AU) (B1U) (B3U) (AG) (B2G) (B1G) (B3G) (AU) (B1U) (B2U) (B3U) (AG) (B2G) (B1U) (B3G) (AG) (B1U) (B2U) (B3G) (B2U) (AG) (B1U) (AG) (B2U) (B3G) (B3U) (B3G) (B1U) (B2G) (B2U) (AG) (B1U) (B3G) (AG) (B1U) (B2U) (B3U) (AG) (B1G) (B3G) (B1G) (B3U) (AU) (B2G) (B2U) (AU) (B3G) (B2U) (B1U) (B2G) (B1G) (AG) (B3U) (AG) (B3G) (B2G) (AU) (B3U) (B1U) (B2G) (B2U) (AG) (B1U) (B3G) (B3U) (B1G) (B1G) (B2U) (AG) (B2G) (AU) (B1U) (B3U) (AU) (B2U) (AG) (B3G) (AG) (B1U) (B2U) (AG) (B2G) (B1U) (B3U) (B1G) (B3G) (AU) (B3U) (B1G) (B1U) (AG) (B2G) (B3G) (B2G) (AU) (B2U) (B3U) (B2G) (B3G) (B1G) (B2U) (AG) (B1U) (B2U) (AU) (B1U) (B3G) (AG) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (AG) (B2U) (B1U) (B3G) (B3G) (B1U) (AG) (B1U) (B2U) (B1U) (B3G) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (AG) (B2U) (B3G) (B1U) (B2U) (B3G) (AG) (B1U) (B1U) (B2U) (B3G) (AG) (B2U) (B1U) (AG) (B1U) (AG) (B3G) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.56075 -10.56028 -10.54704 -10.54703 -10.54697 Alpha occ. eigenvalues -- -10.54695 -10.54631 -10.54630 -10.54615 -10.54614 Alpha occ. eigenvalues -- -10.54531 -10.54531 -0.97784 -0.95399 -0.87950 Alpha occ. eigenvalues -- -0.85190 -0.84106 -0.81812 -0.71416 -0.70982 Alpha occ. eigenvalues -- -0.67072 -0.66263 -0.61617 -0.57346 -0.55215 Alpha occ. eigenvalues -- -0.53824 -0.51063 -0.49993 -0.49731 -0.49322 Alpha occ. eigenvalues -- -0.47862 -0.46198 -0.42982 -0.42625 -0.42039 Alpha occ. eigenvalues -- -0.40193 -0.38939 -0.34584 -0.31370 -0.30715 Alpha occ. eigenvalues -- -0.27372 Alpha virt. eigenvalues -- -0.01996 0.00261 0.00899 0.01869 0.02102 Alpha virt. eigenvalues -- 0.03061 0.03293 0.03611 0.05296 0.05357 Alpha virt. eigenvalues -- 0.05363 0.06205 0.06636 0.07780 0.07920 Alpha virt. eigenvalues -- 0.08795 0.09426 0.09566 0.10298 0.11138 Alpha virt. eigenvalues -- 0.12446 0.12494 0.13736 0.13813 0.14281 Alpha virt. eigenvalues -- 0.14696 0.15526 0.15984 0.16092 0.16304 Alpha virt. eigenvalues -- 0.17698 0.17911 0.18015 0.18347 0.18782 Alpha virt. eigenvalues -- 0.19730 0.19754 0.20118 0.20873 0.21022 Alpha virt. eigenvalues -- 0.21422 0.21904 0.22228 0.22639 0.23351 Alpha virt. eigenvalues -- 0.23470 0.24163 0.24280 0.25739 0.26227 Alpha virt. eigenvalues -- 0.26637 0.27822 0.28329 0.28368 0.29217 Alpha virt. eigenvalues -- 0.29582 0.30704 0.30808 0.31665 0.33003 Alpha virt. eigenvalues -- 0.33534 0.34114 0.34531 0.35402 0.36424 Alpha virt. eigenvalues -- 0.37409 0.40381 0.42600 0.44758 0.44959 Alpha virt. eigenvalues -- 0.47684 0.50084 0.51952 0.53437 0.53615 Alpha virt. eigenvalues -- 0.53962 0.54067 0.55291 0.55908 0.55986 Alpha virt. eigenvalues -- 0.56184 0.56768 0.56779 0.57309 0.58074 Alpha virt. eigenvalues -- 0.58356 0.59331 0.60070 0.60092 0.61040 Alpha virt. eigenvalues -- 0.62751 0.64017 0.64054 0.64496 0.65210 Alpha virt. eigenvalues -- 0.66160 0.67492 0.67610 0.68045 0.69575 Alpha virt. eigenvalues -- 0.70133 0.70618 0.71315 0.72566 0.72873 Alpha virt. eigenvalues -- 0.73607 0.74014 0.74566 0.74882 0.77280 Alpha virt. eigenvalues -- 0.79794 0.80209 0.80904 0.81403 0.81440 Alpha virt. eigenvalues -- 0.83240 0.83668 0.84270 0.84406 0.84786 Alpha virt. eigenvalues -- 0.84856 0.85237 0.86022 0.87062 0.87369 Alpha virt. eigenvalues -- 0.88093 0.88093 0.88580 0.89951 0.91626 Alpha virt. eigenvalues -- 0.91735 0.93038 0.93139 0.94071 0.96387 Alpha virt. eigenvalues -- 0.99598 1.04410 1.06825 1.07669 1.08806 Alpha virt. eigenvalues -- 1.09913 1.13038 1.14406 1.14814 1.15824 Alpha virt. eigenvalues -- 1.18321 1.19095 1.20658 1.22413 1.23129 Alpha virt. eigenvalues -- 1.23711 1.23716 1.25548 1.27624 1.30472 Alpha virt. eigenvalues -- 1.31880 1.32889 1.34156 1.35081 1.35220 Alpha virt. eigenvalues -- 1.36790 1.37118 1.38129 1.38317 1.38684 Alpha virt. eigenvalues -- 1.41081 1.43473 1.44213 1.44266 1.49203 Alpha virt. eigenvalues -- 1.51553 1.51777 1.52043 1.54093 1.54753 Alpha virt. eigenvalues -- 1.57879 1.58564 1.59904 1.60233 1.62977 Alpha virt. eigenvalues -- 1.64006 1.65528 1.68941 1.69857 1.70738 Alpha virt. eigenvalues -- 1.72772 1.74593 1.75573 1.78819 1.80950 Alpha virt. eigenvalues -- 1.82369 1.83129 1.89550 1.92090 1.98478 Alpha virt. eigenvalues -- 2.00299 2.01150 2.04332 2.06380 2.10226 Alpha virt. eigenvalues -- 2.16371 2.25235 2.25792 2.28003 2.33902 Alpha virt. eigenvalues -- 2.34694 2.37413 2.38306 2.40304 2.41794 Alpha virt. eigenvalues -- 2.55796 2.62579 2.63906 2.66526 2.67056 Alpha virt. eigenvalues -- 2.69649 2.70795 2.70957 2.72037 2.74649 Alpha virt. eigenvalues -- 2.74784 2.76916 2.78555 2.78601 2.78843 Alpha virt. eigenvalues -- 2.79757 2.82283 2.82796 2.84995 2.88614 Alpha virt. eigenvalues -- 2.89703 2.90243 2.90626 2.90953 2.98609 Alpha virt. eigenvalues -- 2.99294 3.00278 3.01556 3.01620 3.03937 Alpha virt. eigenvalues -- 3.04523 3.08926 3.12090 3.14914 3.15951 Alpha virt. eigenvalues -- 3.16661 3.17669 3.18681 3.19837 3.20493 Alpha virt. eigenvalues -- 3.21884 3.23304 3.27051 3.27984 3.29829 Alpha virt. eigenvalues -- 3.30425 3.31072 3.31181 3.31425 3.31466 Alpha virt. eigenvalues -- 3.32327 3.34341 3.36514 3.38227 3.40229 Alpha virt. eigenvalues -- 3.42921 3.43452 3.49613 3.49664 3.50007 Alpha virt. eigenvalues -- 3.50773 3.52515 3.52635 3.55597 3.56426 Alpha virt. eigenvalues -- 3.56440 3.58592 3.59397 3.59583 3.60108 Alpha virt. eigenvalues -- 3.60182 3.61034 3.62340 3.64217 3.65332 Alpha virt. eigenvalues -- 3.66638 3.68666 3.73057 3.73567 3.73779 Alpha virt. eigenvalues -- 3.76199 3.76321 3.77664 3.78054 3.79745 Alpha virt. eigenvalues -- 3.81036 3.81729 3.83645 3.85567 3.89387 Alpha virt. eigenvalues -- 3.90157 3.91146 3.92539 3.93906 3.94032 Alpha virt. eigenvalues -- 3.95307 3.96683 3.98593 4.02178 4.03211 Alpha virt. eigenvalues -- 4.04712 4.11829 4.12868 4.17760 4.26122 Alpha virt. eigenvalues -- 4.39449 4.52866 4.53239 4.59233 4.61353 Alpha virt. eigenvalues -- 4.66278 4.76350 4.81050 4.82983 5.18446 Alpha virt. eigenvalues -- 5.27567 5.28985 23.70223 23.85514 24.01320 Alpha virt. eigenvalues -- 24.06529 24.08750 24.08978 24.12194 24.15825 Alpha virt. eigenvalues -- 24.16849 24.27149 24.28928 24.36510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.424572 0.615968 -0.012324 -0.194300 -0.124029 0.423223 2 C 0.615968 5.025559 0.615968 -0.043102 -0.245916 -0.043102 3 C -0.012324 0.615968 5.424572 0.423223 -0.124029 -0.194300 4 C -0.194300 -0.043102 0.423223 6.048894 0.421535 -0.703482 5 C -0.124029 -0.245916 -0.124029 0.421535 5.133932 0.421535 6 C 0.423223 -0.043102 -0.194300 -0.703482 0.421535 6.048894 7 H -0.055974 -0.000544 -0.000918 0.003486 -0.005938 0.372344 8 C -0.100159 -0.087695 -0.100159 -0.231070 0.535049 -0.231070 9 C -0.112466 0.001877 0.062698 0.826760 -0.231070 -0.639714 10 C -0.016996 -0.002973 0.095964 0.062698 -0.100159 -0.112466 11 C -0.002973 -0.002292 -0.002973 0.001877 -0.087695 0.001877 12 C 0.095964 -0.002973 -0.016996 -0.112466 -0.100159 0.062698 13 C 0.062698 0.001877 -0.112466 -0.639714 -0.231070 0.826760 14 H -0.005763 -0.001844 0.001184 0.004353 0.029621 -0.014466 15 H -0.000662 0.000039 -0.000035 0.000924 0.003475 -0.000447 16 H 0.000033 0.000013 0.000033 0.000549 0.002434 0.000549 17 H -0.000035 0.000039 -0.000662 -0.000447 0.003475 0.000924 18 H 0.001184 -0.001844 -0.005763 -0.014466 0.029621 0.004353 19 H -0.000918 -0.000544 -0.055974 0.372344 -0.005938 0.003486 20 H 0.004422 -0.023254 0.355058 -0.017251 0.022259 -0.000832 21 H -0.036575 0.374907 -0.036575 0.015965 0.005580 0.015965 22 H 0.355058 -0.023254 0.004422 -0.000832 0.022259 -0.017251 7 8 9 10 11 12 1 C -0.055974 -0.100159 -0.112466 -0.016996 -0.002973 0.095964 2 C -0.000544 -0.087695 0.001877 -0.002973 -0.002292 -0.002973 3 C -0.000918 -0.100159 0.062698 0.095964 -0.002973 -0.016996 4 C 0.003486 -0.231070 0.826760 0.062698 0.001877 -0.112466 5 C -0.005938 0.535049 -0.231070 -0.100159 -0.087695 -0.100159 6 C 0.372344 -0.231070 -0.639714 -0.112466 0.001877 0.062698 7 H 0.552425 0.029621 0.004353 0.001184 -0.001844 -0.005763 8 C 0.029621 5.133932 0.421535 -0.124029 -0.245916 -0.124029 9 C 0.004353 0.421535 6.048894 0.423223 -0.043102 -0.194300 10 C 0.001184 -0.124029 0.423223 5.424572 0.615968 -0.012324 11 C -0.001844 -0.245916 -0.043102 0.615968 5.025559 0.615968 12 C -0.005763 -0.124029 -0.194300 -0.012324 0.615968 5.424572 13 C -0.014466 0.421535 -0.703482 -0.194300 -0.043102 0.423223 14 H 0.003120 -0.005938 0.003486 -0.000918 -0.000544 -0.055974 15 H 0.000055 0.022259 -0.000832 0.004422 -0.023254 0.355058 16 H -0.000001 0.005580 0.015965 -0.036575 0.374907 -0.036575 17 H 0.000000 0.022259 -0.017251 0.355058 -0.023254 0.004422 18 H 0.000060 -0.005938 0.372344 -0.055974 -0.000544 -0.000918 19 H -0.000437 0.029621 -0.014466 -0.005763 -0.001844 0.001184 20 H 0.000081 0.003475 -0.000447 -0.000662 0.000039 -0.000035 21 H -0.000312 0.002434 0.000549 0.000033 0.000013 0.000033 22 H -0.005036 0.003475 0.000924 -0.000035 0.000039 -0.000662 13 14 15 16 17 18 1 C 0.062698 -0.005763 -0.000662 0.000033 -0.000035 0.001184 2 C 0.001877 -0.001844 0.000039 0.000013 0.000039 -0.001844 3 C -0.112466 0.001184 -0.000035 0.000033 -0.000662 -0.005763 4 C -0.639714 0.004353 0.000924 0.000549 -0.000447 -0.014466 5 C -0.231070 0.029621 0.003475 0.002434 0.003475 0.029621 6 C 0.826760 -0.014466 -0.000447 0.000549 0.000924 0.004353 7 H -0.014466 0.003120 0.000055 -0.000001 0.000000 0.000060 8 C 0.421535 -0.005938 0.022259 0.005580 0.022259 -0.005938 9 C -0.703482 0.003486 -0.000832 0.015965 -0.017251 0.372344 10 C -0.194300 -0.000918 0.004422 -0.036575 0.355058 -0.055974 11 C -0.043102 -0.000544 -0.023254 0.374907 -0.023254 -0.000544 12 C 0.423223 -0.055974 0.355058 -0.036575 0.004422 -0.000918 13 C 6.048894 0.372344 -0.017251 0.015965 -0.000832 0.003486 14 H 0.372344 0.552425 -0.005036 -0.000312 0.000081 -0.000437 15 H -0.017251 -0.005036 0.542404 -0.004499 -0.000291 0.000081 16 H 0.015965 -0.000312 -0.004499 0.540408 -0.004499 -0.000312 17 H -0.000832 0.000081 -0.000291 -0.004499 0.542404 -0.005036 18 H 0.003486 -0.000437 0.000081 -0.000312 -0.005036 0.552425 19 H 0.004353 0.000060 0.000000 -0.000001 0.000055 0.003120 20 H 0.000924 0.000000 0.000000 0.000000 0.000000 0.000055 21 H 0.000549 -0.000001 0.000000 0.000000 0.000000 -0.000001 22 H -0.000447 0.000055 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C -0.000918 0.004422 -0.036575 0.355058 2 C -0.000544 -0.023254 0.374907 -0.023254 3 C -0.055974 0.355058 -0.036575 0.004422 4 C 0.372344 -0.017251 0.015965 -0.000832 5 C -0.005938 0.022259 0.005580 0.022259 6 C 0.003486 -0.000832 0.015965 -0.017251 7 H -0.000437 0.000081 -0.000312 -0.005036 8 C 0.029621 0.003475 0.002434 0.003475 9 C -0.014466 -0.000447 0.000549 0.000924 10 C -0.005763 -0.000662 0.000033 -0.000035 11 C -0.001844 0.000039 0.000013 0.000039 12 C 0.001184 -0.000035 0.000033 -0.000662 13 C 0.004353 0.000924 0.000549 -0.000447 14 H 0.000060 0.000000 -0.000001 0.000055 15 H 0.000000 0.000000 0.000000 0.000000 16 H -0.000001 0.000000 0.000000 0.000000 17 H 0.000055 0.000000 0.000000 0.000000 18 H 0.003120 0.000055 -0.000001 0.000000 19 H 0.552425 -0.005036 -0.000312 0.000081 20 H -0.005036 0.542404 -0.004499 -0.000291 21 H -0.000312 -0.004499 0.540408 -0.004499 22 H 0.000081 -0.000291 -0.004499 0.542404 Mulliken charges: 1 1 C -0.319945 2 C -0.156910 3 C -0.319945 4 C -0.225476 5 C 0.625226 6 C -0.225476 7 H 0.124503 8 C 0.625226 9 C -0.225476 10 C -0.319945 11 C -0.156910 12 C -0.319945 13 C -0.225476 14 H 0.124503 15 H 0.123591 16 H 0.126339 17 H 0.123591 18 H 0.124503 19 H 0.124503 20 H 0.123591 21 H 0.126339 22 H 0.123591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.196355 2 C -0.030571 3 C -0.196355 4 C -0.100973 5 C 0.625226 6 C -0.100973 8 C 0.625226 9 C -0.100973 10 C -0.196355 11 C -0.030571 12 C -0.196355 13 C -0.100973 Electronic spatial extent (au): = 2328.9358 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= -78.3658 YY= -61.5030 ZZ= -61.4706 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2527 YY= 5.6102 ZZ= 5.6425 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.4151 YYYY= -536.8681 ZZZZ= -2330.5422 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -127.9114 XXZZ= -511.2687 YYZZ= -478.8870 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.988092957119D+02 E-N=-2.271516891804D+03 KE= 4.611306642981D+02 Symmetry AG KE= 1.472462319179D+02 Symmetry B1G KE= 2.147091804618D+00 Symmetry B2G KE= 4.235529245450D+00 Symmetry B3G KE= 7.880052887284D+01 Symmetry AU KE= 2.220782549021D+00 Symmetry B1U KE= 1.448103366717D+02 Symmetry B2U KE= 7.778075905118D+01 Symmetry B3U KE= 3.889404185322D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004387698 0.000000000 0.002574467 2 6 0.004653260 0.000000000 -0.002744750 3 6 -0.000130598 0.000000000 -0.005085541 4 6 -0.004566163 0.000000000 -0.001900994 5 6 -0.007378248 0.000000000 0.004352098 6 6 -0.000545161 0.000000000 0.004915935 7 1 -0.000228290 0.000000000 0.002442601 8 6 0.007378248 0.000000000 -0.004352098 9 6 0.000545161 0.000000000 -0.004915935 10 6 -0.004387698 0.000000000 -0.002574467 11 6 -0.004653260 0.000000000 0.002744750 12 6 0.000130598 0.000000000 0.005085541 13 6 0.004566163 0.000000000 0.001900994 14 1 0.002248207 0.000000000 0.000981827 15 1 0.000082615 0.000000000 0.002071783 16 1 -0.001832691 0.000000000 0.001081023 17 1 -0.001773263 0.000000000 -0.001074545 18 1 0.000228290 0.000000000 -0.002442601 19 1 -0.002248207 0.000000000 -0.000981827 20 1 -0.000082615 0.000000000 -0.002071783 21 1 0.001832691 0.000000000 -0.001081023 22 1 0.001773263 0.000000000 0.001074545 ------------------------------------------------------------------- Cartesian Forces: Max 0.007378248 RMS 0.002630906 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007523079 RMS 0.002434764 Search for a saddle point. Step number 1 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00933 0.01673 0.01673 0.02033 0.02033 Eigenvalues --- 0.02082 0.02082 0.02096 0.02096 0.02137 Eigenvalues --- 0.02137 0.02159 0.02159 0.02163 0.02163 Eigenvalues --- 0.02165 0.02165 0.02166 0.02166 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23463 0.23463 Eigenvalues --- 0.25000 0.25000 0.33743 0.35304 0.35304 Eigenvalues --- 0.35304 0.35304 0.35353 0.35353 0.35567 Eigenvalues --- 0.35567 0.35567 0.35567 0.41572 0.41572 Eigenvalues --- 0.41722 0.41722 0.45166 0.45166 0.45761 Eigenvalues --- 0.45761 0.46548 0.46548 0.46674 0.46674 Eigenvectors required to have negative eigenvalues: D27 D28 D25 D26 D23 1 0.50000 0.50000 0.50000 0.50000 0.00000 D20 D18 D24 D33 D30 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=9.334159682D-03 Lambda=-1.47257095D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00921080 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 ClnCor: largest displacement from symmetrization is 1.43D-06 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63556 -0.00752 0.00000 -0.01625 -0.01625 2.61932 R2 2.63379 -0.00722 0.00000 -0.01541 -0.01541 2.61837 R3 2.05185 -0.00207 0.00000 -0.00585 -0.00585 2.04600 R4 2.63556 -0.00752 0.00000 -0.01625 -0.01625 2.61932 R5 2.05106 -0.00213 0.00000 -0.00599 -0.00599 2.04506 R6 2.63379 -0.00722 0.00000 -0.01541 -0.01541 2.61837 R7 2.05185 -0.00207 0.00000 -0.00585 -0.00585 2.04600 R8 2.65650 -0.00633 0.00000 -0.01400 -0.01400 2.64249 R9 2.04764 -0.00243 0.00000 -0.00681 -0.00681 2.04083 R10 2.65650 -0.00633 0.00000 -0.01400 -0.01400 2.64249 R11 2.81067 0.00294 0.00000 0.00868 0.00868 2.81934 R12 2.04764 -0.00243 0.00000 -0.00681 -0.00681 2.04083 R13 2.65650 -0.00633 0.00000 -0.01400 -0.01400 2.64249 R14 2.65650 -0.00633 0.00000 -0.01400 -0.01400 2.64249 R15 2.63379 -0.00722 0.00000 -0.01541 -0.01541 2.61837 R16 2.04764 -0.00243 0.00000 -0.00681 -0.00681 2.04083 R17 2.63556 -0.00752 0.00000 -0.01625 -0.01625 2.61932 R18 2.05185 -0.00207 0.00000 -0.00585 -0.00585 2.04600 R19 2.63556 -0.00752 0.00000 -0.01625 -0.01625 2.61932 R20 2.05106 -0.00213 0.00000 -0.00599 -0.00599 2.04506 R21 2.63379 -0.00722 0.00000 -0.01541 -0.01541 2.61837 R22 2.05185 -0.00207 0.00000 -0.00585 -0.00585 2.04600 R23 2.04764 -0.00243 0.00000 -0.00681 -0.00681 2.04083 A1 2.10236 0.00013 0.00000 0.00024 0.00024 2.10260 A2 2.09663 -0.00011 0.00000 -0.00037 -0.00037 2.09626 A3 2.08420 -0.00002 0.00000 0.00013 0.00013 2.08433 A4 2.07574 0.00004 0.00000 -0.00044 -0.00044 2.07530 A5 2.10372 -0.00002 0.00000 0.00022 0.00022 2.10394 A6 2.10372 -0.00002 0.00000 0.00022 0.00022 2.10394 A7 2.10236 0.00013 0.00000 0.00024 0.00024 2.10260 A8 2.09663 -0.00011 0.00000 -0.00037 -0.00037 2.09626 A9 2.08420 -0.00002 0.00000 0.00013 0.00013 2.08433 A10 2.12089 0.00032 0.00000 0.00162 0.00162 2.12251 A11 2.05990 -0.00050 0.00000 -0.00291 -0.00291 2.05699 A12 2.10239 0.00018 0.00000 0.00129 0.00129 2.10369 A13 2.04413 -0.00093 0.00000 -0.00328 -0.00328 2.04085 A14 2.11953 0.00047 0.00000 0.00164 0.00164 2.12117 A15 2.11953 0.00047 0.00000 0.00164 0.00164 2.12117 A16 2.12089 0.00032 0.00000 0.00162 0.00162 2.12251 A17 2.05990 -0.00050 0.00000 -0.00291 -0.00291 2.05699 A18 2.10239 0.00018 0.00000 0.00129 0.00129 2.10369 A19 2.11953 0.00047 0.00000 0.00164 0.00164 2.12117 A20 2.11953 0.00047 0.00000 0.00164 0.00164 2.12117 A21 2.04413 -0.00093 0.00000 -0.00328 -0.00328 2.04085 A22 2.12089 0.00032 0.00000 0.00162 0.00162 2.12251 A23 2.10239 0.00018 0.00000 0.00129 0.00129 2.10369 A24 2.05990 -0.00050 0.00000 -0.00291 -0.00291 2.05699 A25 2.10236 0.00013 0.00000 0.00024 0.00024 2.10260 A26 2.08420 -0.00002 0.00000 0.00013 0.00013 2.08433 A27 2.09663 -0.00011 0.00000 -0.00037 -0.00037 2.09626 A28 2.07574 0.00004 0.00000 -0.00044 -0.00044 2.07530 A29 2.10372 -0.00002 0.00000 0.00022 0.00022 2.10394 A30 2.10372 -0.00002 0.00000 0.00022 0.00022 2.10394 A31 2.10236 0.00013 0.00000 0.00024 0.00024 2.10260 A32 2.09663 -0.00011 0.00000 -0.00037 -0.00037 2.09626 A33 2.08420 -0.00002 0.00000 0.00013 0.00013 2.08433 A34 2.12089 0.00032 0.00000 0.00162 0.00162 2.12251 A35 2.10239 0.00018 0.00000 0.00129 0.00129 2.10369 A36 2.05990 -0.00050 0.00000 -0.00291 -0.00291 2.05699 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007523 0.000450 NO RMS Force 0.002435 0.000300 NO Maximum Displacement 0.025606 0.001800 NO RMS Displacement 0.009214 0.001200 NO Predicted change in Energy=-7.387481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010535 0.000000 0.002563 2 6 0 0.010231 0.000000 1.388645 3 6 0 1.223480 0.000000 2.058907 4 6 0 2.415971 0.000000 1.353353 5 6 0 2.440365 0.000000 -0.044782 6 6 0 1.204914 0.000000 -0.699791 7 1 0 1.155909 0.000000 -1.778640 8 6 0 3.725401 0.000000 -0.802767 9 6 0 4.960852 0.000000 -0.147758 10 6 0 6.155231 0.000000 -0.850113 11 6 0 6.155535 0.000000 -2.236195 12 6 0 4.942286 0.000000 -2.906456 13 6 0 3.749794 0.000000 -2.200902 14 1 0 2.829290 0.000000 -2.765692 15 1 0 4.919835 0.000000 -3.988920 16 1 0 7.087660 0.000000 -2.786014 17 1 0 7.091745 0.000000 -0.306813 18 1 0 5.009857 0.000000 0.931091 19 1 0 3.336476 0.000000 1.918143 20 1 0 1.245931 0.000000 3.141370 21 1 0 -0.921895 0.000000 1.938464 22 1 0 -0.925979 0.000000 -0.540736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386082 0.000000 3 C 2.387422 1.386082 0.000000 4 C 2.758760 2.405999 1.385584 0.000000 5 C 2.430292 2.821394 2.430292 1.398348 0.000000 6 C 1.385584 2.405999 2.758760 2.383707 1.398348 7 H 2.117680 3.368126 3.838142 3.375965 2.157798 8 C 3.801156 4.313325 3.801156 2.522590 1.491931 9 C 4.952599 5.183549 4.340199 2.954615 2.522590 10 C 6.203576 6.540112 5.725781 4.340199 3.801156 11 C 6.540112 7.134719 6.540112 5.183549 4.313325 12 C 5.725781 6.540112 6.203576 4.952599 3.801156 13 C 4.340199 5.183549 4.952599 3.796289 2.522590 14 H 3.950775 5.020519 5.084819 4.139730 2.748566 15 H 6.327177 7.281649 7.087965 5.899933 4.658754 16 H 7.606699 8.216921 7.606699 6.241717 5.395526 17 H 7.087965 7.281649 6.327177 4.961754 4.658754 18 H 5.084819 5.020519 3.950775 2.628031 2.748566 19 H 3.838142 3.368126 2.117680 1.079961 2.157798 20 H 3.373176 2.144528 1.082696 2.136820 3.402681 21 H 2.148752 1.082201 2.148752 3.388762 3.903595 22 H 1.082696 2.144528 3.373176 3.841381 3.402681 6 7 8 9 10 6 C 0.000000 7 H 1.079961 0.000000 8 C 2.522590 2.748566 0.000000 9 C 3.796289 4.139730 1.398348 0.000000 10 C 4.952599 5.084819 2.430292 1.385584 0.000000 11 C 5.183549 5.020519 2.821394 2.405999 1.386082 12 C 4.340199 3.950775 2.430292 2.758760 2.387422 13 C 2.954615 2.628031 1.398348 2.383707 2.758760 14 H 2.628031 1.942801 2.157798 3.375965 3.838142 15 H 4.961754 4.364914 3.402681 3.841381 3.373176 16 H 6.241717 6.016683 3.903595 3.388762 2.148752 17 H 5.899933 6.115588 3.402681 2.136820 1.082696 18 H 4.139730 4.711216 2.157798 1.079961 2.117680 19 H 3.375965 4.291978 2.748566 2.628031 3.950775 20 H 3.841381 4.920834 4.658754 4.961754 6.327177 21 H 3.388762 4.258419 5.395526 6.241717 7.606699 22 H 2.136820 2.422120 4.658754 5.899933 7.087965 11 12 13 14 15 11 C 0.000000 12 C 1.386082 0.000000 13 C 2.405999 1.385584 0.000000 14 H 3.368126 2.117680 1.079961 0.000000 15 H 2.144528 1.082696 2.136820 2.422120 0.000000 16 H 1.082201 2.148752 3.388762 4.258419 2.479204 17 H 2.144528 3.373176 3.841381 4.920834 4.274939 18 H 3.368126 3.838142 3.375965 4.291978 4.920834 19 H 5.020519 5.084819 4.139730 4.711216 6.115588 20 H 7.281649 7.087965 5.899933 6.115588 8.021135 21 H 8.216921 7.606699 6.241717 6.016683 8.322240 22 H 7.281649 6.327177 4.961754 4.364914 6.787010 16 17 18 19 20 16 H 0.000000 17 H 2.479204 0.000000 18 H 4.258419 2.422120 0.000000 19 H 6.016683 4.364914 1.942801 0.000000 20 H 8.322240 6.787010 4.364914 2.422120 0.000000 21 H 9.299122 8.322240 6.016683 4.258419 2.479204 22 H 8.322240 8.021135 6.115588 4.920834 4.274939 21 22 21 H 0.000000 22 H 2.479204 0.000000 Stoichiometry C12H10 Framework group D2H[C2"(HCC.CCH),SG(C8H8)] Deg. of freedom 11 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.193711 2.862891 2 6 0 0.000000 0.000000 3.567360 3 6 0 0.000000 -1.193711 2.862891 4 6 0 0.000000 -1.191854 1.477308 5 6 0 0.000000 0.000000 0.745965 6 6 0 0.000000 1.191854 1.477308 7 1 0 0.000000 2.145989 0.971400 8 6 0 0.000000 0.000000 -0.745965 9 6 0 0.000000 -1.191854 -1.477308 10 6 0 0.000000 -1.193711 -2.862891 11 6 0 0.000000 0.000000 -3.567360 12 6 0 0.000000 1.193711 -2.862891 13 6 0 0.000000 1.191854 -1.477308 14 1 0 0.000000 2.145989 -0.971400 15 1 0 0.000000 2.137469 -3.393505 16 1 0 0.000000 0.000000 -4.649561 17 1 0 0.000000 -2.137469 -3.393505 18 1 0 0.000000 -2.145989 -0.971400 19 1 0 0.000000 -2.145989 0.971400 20 1 0 0.000000 -2.137469 3.393505 21 1 0 0.000000 0.000000 4.649561 22 1 0 0.000000 2.137469 3.393505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9117484 0.5549009 0.4660788 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of AG symmetry. There are 22 symmetry adapted cartesian basis functions of B1G symmetry. There are 31 symmetry adapted cartesian basis functions of B2G symmetry. There are 65 symmetry adapted cartesian basis functions of B3G symmetry. There are 22 symmetry adapted cartesian basis functions of AU symmetry. There are 86 symmetry adapted cartesian basis functions of B1U symmetry. There are 65 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 78 symmetry adapted basis functions of AG symmetry. There are 22 symmetry adapted basis functions of B1G symmetry. There are 31 symmetry adapted basis functions of B2G symmetry. There are 61 symmetry adapted basis functions of B3G symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 78 symmetry adapted basis functions of B1U symmetry. There are 61 symmetry adapted basis functions of B2U symmetry. There are 31 symmetry adapted basis functions of B3U symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.2472200861 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 384 RedAO= T EigKep= 1.45D-06 NBF= 78 22 31 61 22 78 61 31 NBsUse= 380 1.00D-06 EigRej= 8.01D-07 NBFU= 78 22 31 59 22 76 61 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/125028/Gau-21186.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B1U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (AG) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (AG) (B2U) (B1U) (B2U) (B3G) (AG) (B3G) (B3U) (B2G) (B1U) (B2U) (AG) (B3G) (B3U) (B1G) (AU) (B2G) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -463.227256837 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000737904 0.000000000 -0.000361678 2 6 -0.000661235 0.000000000 0.000390033 3 6 -0.000040425 0.000000000 0.000820780 4 6 0.000979061 0.000000000 -0.000223338 5 6 -0.000750862 0.000000000 0.000442900 6 6 0.000669094 0.000000000 -0.000748835 7 1 0.000075603 0.000000000 -0.000371516 8 6 0.000750862 0.000000000 -0.000442900 9 6 -0.000669094 0.000000000 0.000748835 10 6 0.000737904 0.000000000 0.000361678 11 6 0.000661235 0.000000000 -0.000390033 12 6 0.000040425 0.000000000 -0.000820780 13 6 -0.000979061 0.000000000 0.000223338 14 1 -0.000361725 0.000000000 -0.000113556 15 1 -0.000041073 0.000000000 -0.000165288 16 1 0.000153020 0.000000000 -0.000090259 17 1 0.000124791 0.000000000 0.000115906 18 1 -0.000075603 0.000000000 0.000371516 19 1 0.000361725 0.000000000 0.000113556 20 1 0.000041073 0.000000000 0.000165288 21 1 -0.000153020 0.000000000 0.000090259 22 1 -0.000124791 0.000000000 -0.000115906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979061 RMS 0.000392887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001071038 RMS 0.000317674 Search for a saddle point. Step number 2 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00933 0.01673 0.01673 0.02033 0.02033 Eigenvalues --- 0.02082 0.02082 0.02096 0.02096 0.02137 Eigenvalues --- 0.02137 0.02159 0.02159 0.02163 0.02163 Eigenvalues --- 0.02165 0.02165 0.02166 0.02166 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16039 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.23463 0.23948 Eigenvalues --- 0.25000 0.25000 0.33699 0.35304 0.35304 Eigenvalues --- 0.35304 0.35317 0.35353 0.35364 0.35567 Eigenvalues --- 0.35567 0.35567 0.35832 0.41572 0.41623 Eigenvalues --- 0.41722 0.41722 0.45166 0.45166 0.45761 Eigenvalues --- 0.46216 0.46548 0.46548 0.46674 0.51789 Eigenvectors required to have negative eigenvalues: D27 D28 D25 D26 D23 1 0.50000 0.50000 0.50000 0.50000 0.00000 D20 D18 D24 D33 D29 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=9.334159682D-03 Lambda=-2.39757766D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00110806 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.42D-06 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61932 0.00107 0.00000 0.00203 0.00203 2.62135 R2 2.61837 0.00097 0.00000 0.00179 0.00179 2.62016 R3 2.04600 0.00017 0.00000 0.00040 0.00040 2.04640 R4 2.61932 0.00107 0.00000 0.00203 0.00203 2.62135 R5 2.04506 0.00018 0.00000 0.00042 0.00042 2.04549 R6 2.61837 0.00097 0.00000 0.00179 0.00179 2.62016 R7 2.04600 0.00017 0.00000 0.00040 0.00040 2.04640 R8 2.64249 0.00028 0.00000 0.00046 0.00046 2.64295 R9 2.04083 0.00037 0.00000 0.00088 0.00088 2.04172 R10 2.64249 0.00028 0.00000 0.00046 0.00046 2.64295 R11 2.81934 0.00040 0.00000 0.00104 0.00104 2.82038 R12 2.04083 0.00037 0.00000 0.00088 0.00088 2.04172 R13 2.64249 0.00028 0.00000 0.00046 0.00046 2.64295 R14 2.64249 0.00028 0.00000 0.00046 0.00046 2.64295 R15 2.61837 0.00097 0.00000 0.00179 0.00179 2.62016 R16 2.04083 0.00037 0.00000 0.00088 0.00088 2.04172 R17 2.61932 0.00107 0.00000 0.00203 0.00203 2.62135 R18 2.04600 0.00017 0.00000 0.00040 0.00040 2.04640 R19 2.61932 0.00107 0.00000 0.00203 0.00203 2.62135 R20 2.04506 0.00018 0.00000 0.00042 0.00042 2.04549 R21 2.61837 0.00097 0.00000 0.00179 0.00179 2.62016 R22 2.04600 0.00017 0.00000 0.00040 0.00040 2.04640 R23 2.04083 0.00037 0.00000 0.00088 0.00088 2.04172 A1 2.10260 -0.00010 0.00000 -0.00025 -0.00025 2.10236 A2 2.09626 0.00009 0.00000 0.00033 0.00033 2.09659 A3 2.08433 0.00001 0.00000 -0.00008 -0.00008 2.08424 A4 2.07530 0.00001 0.00000 0.00035 0.00035 2.07565 A5 2.10394 -0.00001 0.00000 -0.00017 -0.00017 2.10377 A6 2.10394 -0.00001 0.00000 -0.00017 -0.00017 2.10377 A7 2.10260 -0.00010 0.00000 -0.00025 -0.00025 2.10236 A8 2.09626 0.00009 0.00000 0.00033 0.00033 2.09659 A9 2.08433 0.00001 0.00000 -0.00008 -0.00008 2.08424 A10 2.12251 -0.00022 0.00000 -0.00094 -0.00094 2.12157 A11 2.05699 0.00020 0.00000 0.00097 0.00097 2.05796 A12 2.10369 0.00002 0.00000 -0.00003 -0.00003 2.10365 A13 2.04085 0.00063 0.00000 0.00202 0.00202 2.04287 A14 2.12117 -0.00032 0.00000 -0.00101 -0.00101 2.12016 A15 2.12117 -0.00032 0.00000 -0.00101 -0.00101 2.12016 A16 2.12251 -0.00022 0.00000 -0.00094 -0.00094 2.12157 A17 2.05699 0.00020 0.00000 0.00097 0.00097 2.05796 A18 2.10369 0.00002 0.00000 -0.00003 -0.00003 2.10365 A19 2.12117 -0.00032 0.00000 -0.00101 -0.00101 2.12016 A20 2.12117 -0.00032 0.00000 -0.00101 -0.00101 2.12016 A21 2.04085 0.00063 0.00000 0.00202 0.00202 2.04287 A22 2.12251 -0.00022 0.00000 -0.00094 -0.00094 2.12157 A23 2.10369 0.00002 0.00000 -0.00003 -0.00003 2.10365 A24 2.05699 0.00020 0.00000 0.00097 0.00097 2.05796 A25 2.10260 -0.00010 0.00000 -0.00025 -0.00025 2.10236 A26 2.08433 0.00001 0.00000 -0.00008 -0.00008 2.08424 A27 2.09626 0.00009 0.00000 0.00033 0.00033 2.09659 A28 2.07530 0.00001 0.00000 0.00035 0.00035 2.07565 A29 2.10394 -0.00001 0.00000 -0.00017 -0.00017 2.10377 A30 2.10394 -0.00001 0.00000 -0.00017 -0.00017 2.10377 A31 2.10260 -0.00010 0.00000 -0.00025 -0.00025 2.10236 A32 2.09626 0.00009 0.00000 0.00033 0.00033 2.09659 A33 2.08433 0.00001 0.00000 -0.00008 -0.00008 2.08424 A34 2.12251 -0.00022 0.00000 -0.00094 -0.00094 2.12157 A35 2.10369 0.00002 0.00000 -0.00003 -0.00003 2.10365 A36 2.05699 0.00020 0.00000 0.00097 0.00097 2.05796 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001071 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.004076 0.001800 NO RMS Displacement 0.001108 0.001200 YES Predicted change in Energy=-1.198789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009878 0.000000 0.001735 2 6 0 0.009814 0.000000 1.388891 3 6 0 1.223887 0.000000 2.059883 4 6 0 2.417141 0.000000 1.353760 5 6 0 2.440128 0.000000 -0.044643 6 6 0 1.205123 0.000000 -0.701012 7 1 0 1.157223 0.000000 -1.780378 8 6 0 3.725637 0.000000 -0.802907 9 6 0 4.960643 0.000000 -0.146538 10 6 0 6.155888 0.000000 -0.849284 11 6 0 6.155952 0.000000 -2.236440 12 6 0 4.941879 0.000000 -2.907432 13 6 0 3.748625 0.000000 -2.201309 14 1 0 2.827133 0.000000 -2.765383 15 1 0 4.919252 0.000000 -3.990102 16 1 0 7.088271 0.000000 -2.786374 17 1 0 7.092497 0.000000 -0.305731 18 1 0 5.008543 0.000000 0.932829 19 1 0 3.338633 0.000000 1.917834 20 1 0 1.246514 0.000000 3.142553 21 1 0 -0.922505 0.000000 1.938824 22 1 0 -0.926732 0.000000 -0.541818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387156 0.000000 3 C 2.389517 1.387156 0.000000 4 C 2.760958 2.407583 1.386530 0.000000 5 C 2.430693 2.821603 2.430693 1.398591 0.000000 6 C 1.386530 2.407583 2.760958 2.385597 1.398591 7 H 2.119512 3.370581 3.840840 3.377901 2.158385 8 C 3.801884 4.314084 3.801884 2.522573 1.492480 9 C 4.952985 5.183459 4.339543 2.953015 2.522573 10 C 6.204650 6.540921 5.726071 4.339543 3.801884 11 C 6.540921 7.135687 6.540921 5.183459 4.314084 12 C 5.726071 6.540921 6.204650 4.952985 3.801884 13 C 4.339543 5.183459 4.952985 3.796231 2.522573 14 H 3.948907 5.019490 5.084642 4.139497 2.748127 15 H 6.327457 7.282592 7.089290 5.900629 4.659689 16 H 7.607707 8.218113 7.607707 6.241808 5.396510 17 H 7.089290 7.282592 6.327457 4.961136 4.659689 18 H 5.084642 5.019490 3.948907 2.625366 2.748127 19 H 3.840840 3.370581 2.119512 1.080429 2.158385 20 H 3.375501 2.145869 1.082906 2.137790 3.403370 21 H 2.149803 1.082426 2.149803 3.390507 3.904029 22 H 1.082906 2.145869 3.375501 3.843787 3.403370 6 7 8 9 10 6 C 0.000000 7 H 1.080429 0.000000 8 C 2.522573 2.748127 0.000000 9 C 3.796231 4.139497 1.398591 0.000000 10 C 4.952985 5.084642 2.430693 1.386530 0.000000 11 C 5.183459 5.019490 2.821603 2.407583 1.387156 12 C 4.339543 3.948907 2.430693 2.760958 2.389517 13 C 2.953015 2.625366 1.398591 2.385597 2.760958 14 H 2.625366 1.938771 2.158385 3.377901 3.840840 15 H 4.961136 4.362997 3.403370 3.843787 3.375501 16 H 6.241808 6.015759 3.904029 3.390507 2.149803 17 H 5.900629 6.115723 3.403370 2.137790 1.082906 18 H 4.139497 4.711067 2.158385 1.080429 2.119512 19 H 3.377901 4.293637 2.748127 2.625366 3.948907 20 H 3.843787 4.923741 4.659689 4.961136 6.327457 21 H 3.390507 4.261190 5.396510 6.241808 7.607707 22 H 2.137790 2.424232 4.659689 5.900629 7.089290 11 12 13 14 15 11 C 0.000000 12 C 1.387156 0.000000 13 C 2.407583 1.386530 0.000000 14 H 3.370581 2.119512 1.080429 0.000000 15 H 2.145869 1.082906 2.137790 2.424232 0.000000 16 H 1.082426 2.149803 3.390507 4.261190 2.480646 17 H 2.145869 3.375501 3.843787 4.923741 4.277567 18 H 3.370581 3.840840 3.377901 4.293637 4.923741 19 H 5.019490 5.084642 4.139497 4.711067 6.115723 20 H 7.282592 7.089290 5.900629 6.115723 8.022703 21 H 8.218113 7.607707 6.241808 6.015759 8.323358 22 H 7.282592 6.327457 4.961136 4.362997 6.787208 16 17 18 19 20 16 H 0.000000 17 H 2.480646 0.000000 18 H 4.261190 2.424232 0.000000 19 H 6.015759 4.362997 1.938771 0.000000 20 H 8.323358 6.787208 4.362997 2.424232 0.000000 21 H 9.300539 8.323358 6.015759 4.261190 2.480646 22 H 8.323358 8.022703 6.115723 4.923741 4.277567 21 22 21 H 0.000000 22 H 2.480646 0.000000 Stoichiometry C12H10 Framework group D2H[C2"(HCC.CCH),SG(C8H8)] Deg. of freedom 11 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.194759 2.863035 2 6 0 0.000000 0.000000 3.567844 3 6 0 0.000000 -1.194759 2.863035 4 6 0 0.000000 -1.192798 1.476507 5 6 0 0.000000 0.000000 0.746240 6 6 0 0.000000 1.192798 1.476507 7 1 0 0.000000 2.146819 0.969385 8 6 0 0.000000 0.000000 -0.746240 9 6 0 0.000000 -1.192798 -1.476507 10 6 0 0.000000 -1.194759 -2.863035 11 6 0 0.000000 0.000000 -3.567844 12 6 0 0.000000 1.194759 -2.863035 13 6 0 0.000000 1.192798 -1.476507 14 1 0 0.000000 2.146819 -0.969385 15 1 0 0.000000 2.138784 -3.393604 16 1 0 0.000000 0.000000 -4.650270 17 1 0 0.000000 -2.138784 -3.393604 18 1 0 0.000000 -2.146819 -0.969385 19 1 0 0.000000 -2.146819 0.969385 20 1 0 0.000000 -2.138784 3.393604 21 1 0 0.000000 0.000000 4.650270 22 1 0 0.000000 2.138784 3.393604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9073057 0.5548891 0.4659566 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of AG symmetry. There are 22 symmetry adapted cartesian basis functions of B1G symmetry. There are 31 symmetry adapted cartesian basis functions of B2G symmetry. There are 65 symmetry adapted cartesian basis functions of B3G symmetry. There are 22 symmetry adapted cartesian basis functions of AU symmetry. There are 86 symmetry adapted cartesian basis functions of B1U symmetry. There are 65 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 78 symmetry adapted basis functions of AG symmetry. There are 22 symmetry adapted basis functions of B1G symmetry. There are 31 symmetry adapted basis functions of B2G symmetry. There are 61 symmetry adapted basis functions of B3G symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 78 symmetry adapted basis functions of B1U symmetry. There are 61 symmetry adapted basis functions of B2U symmetry. There are 31 symmetry adapted basis functions of B3U symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.0438285373 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 384 RedAO= T EigKep= 1.46D-06 NBF= 78 22 31 61 22 78 61 31 NBsUse= 380 1.00D-06 EigRej= 8.06D-07 NBFU= 78 22 31 59 22 76 61 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/125028/Gau-21186.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B1U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (AG) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (AG) (B2U) (B1U) (B2U) (B3G) (AG) (B3G) (B3U) (B2G) (B1U) (B2U) (AG) (B3G) (B3U) (B1G) (AU) (B2G) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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(RM062X) = -463.227269174 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061056 0.000000000 0.000051746 2 6 0.000039949 0.000000000 -0.000023564 3 6 -0.000074824 0.000000000 0.000028404 4 6 0.000134107 0.000000000 -0.000066757 5 6 -0.000437443 0.000000000 0.000258028 6 6 0.000123301 0.000000000 -0.000085076 7 1 -0.000020185 0.000000000 0.000037767 8 6 0.000437443 0.000000000 -0.000258028 9 6 -0.000123301 0.000000000 0.000085076 10 6 0.000061056 0.000000000 -0.000051746 11 6 -0.000039949 0.000000000 0.000023564 12 6 0.000074824 0.000000000 -0.000028404 13 6 -0.000134107 0.000000000 0.000066757 14 1 0.000042818 0.000000000 0.000000604 15 1 0.000014161 0.000000000 -0.000005756 16 1 0.000007339 0.000000000 -0.000004329 17 1 0.000011888 0.000000000 -0.000009609 18 1 0.000020185 0.000000000 -0.000037767 19 1 -0.000042818 0.000000000 -0.000000604 20 1 -0.000014161 0.000000000 0.000005756 21 1 -0.000007339 0.000000000 0.000004329 22 1 -0.000011888 0.000000000 0.000009609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437443 RMS 0.000098778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432307 RMS 0.000045532 Search for a saddle point. Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- 0.00933 0.01673 0.01673 0.02033 0.02033 Eigenvalues --- 0.02082 0.02082 0.02096 0.02096 0.02137 Eigenvalues --- 0.02137 0.02159 0.02159 0.02163 0.02163 Eigenvalues --- 0.02165 0.02165 0.02166 0.02166 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16337 0.21886 Eigenvalues --- 0.22000 0.22000 0.22000 0.22305 0.23463 Eigenvalues --- 0.25000 0.25000 0.30878 0.35304 0.35304 Eigenvalues --- 0.35304 0.35308 0.35353 0.35354 0.35567 Eigenvalues --- 0.35567 0.35567 0.36171 0.41572 0.41722 Eigenvalues --- 0.41722 0.41748 0.45166 0.45166 0.45761 Eigenvalues --- 0.46009 0.46548 0.46548 0.46674 0.52435 Eigenvectors required to have negative eigenvalues: D27 D28 D25 D26 D23 1 -0.50000 -0.50000 -0.50000 -0.50000 0.00000 D20 D18 D24 D33 D29 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=9.334159682D-03 Lambda=-7.98832196D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031326 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.43D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62135 -0.00003 0.00000 -0.00004 -0.00004 2.62131 R2 2.62016 0.00008 0.00000 0.00021 0.00021 2.62037 R3 2.04640 0.00001 0.00000 0.00002 0.00002 2.04642 R4 2.62135 -0.00003 0.00000 -0.00004 -0.00004 2.62131 R5 2.04549 0.00001 0.00000 0.00003 0.00003 2.04552 R6 2.62016 0.00008 0.00000 0.00021 0.00021 2.62037 R7 2.04640 0.00001 0.00000 0.00002 0.00002 2.04642 R8 2.64295 -0.00002 0.00000 -0.00006 -0.00006 2.64289 R9 2.04172 -0.00004 0.00000 -0.00010 -0.00010 2.04162 R10 2.64295 -0.00002 0.00000 -0.00006 -0.00006 2.64289 R11 2.82038 0.00043 0.00000 0.00150 0.00150 2.82188 R12 2.04172 -0.00004 0.00000 -0.00010 -0.00010 2.04162 R13 2.64295 -0.00002 0.00000 -0.00006 -0.00006 2.64289 R14 2.64295 -0.00002 0.00000 -0.00006 -0.00006 2.64289 R15 2.62016 0.00008 0.00000 0.00021 0.00021 2.62037 R16 2.04172 -0.00004 0.00000 -0.00010 -0.00010 2.04162 R17 2.62135 -0.00003 0.00000 -0.00004 -0.00004 2.62131 R18 2.04640 0.00001 0.00000 0.00002 0.00002 2.04642 R19 2.62135 -0.00003 0.00000 -0.00004 -0.00004 2.62131 R20 2.04549 0.00001 0.00000 0.00003 0.00003 2.04552 R21 2.62016 0.00008 0.00000 0.00021 0.00021 2.62037 R22 2.04640 0.00001 0.00000 0.00002 0.00002 2.04642 R23 2.04172 -0.00004 0.00000 -0.00010 -0.00010 2.04162 A1 2.10236 0.00000 0.00000 -0.00003 -0.00003 2.10233 A2 2.09659 -0.00001 0.00000 -0.00007 -0.00007 2.09652 A3 2.08424 0.00002 0.00000 0.00010 0.00010 2.08434 A4 2.07565 0.00001 0.00000 0.00010 0.00010 2.07574 A5 2.10377 -0.00001 0.00000 -0.00005 -0.00005 2.10372 A6 2.10377 -0.00001 0.00000 -0.00005 -0.00005 2.10372 A7 2.10236 0.00000 0.00000 -0.00003 -0.00003 2.10233 A8 2.09659 -0.00001 0.00000 -0.00007 -0.00007 2.09652 A9 2.08424 0.00002 0.00000 0.00010 0.00010 2.08434 A10 2.12157 -0.00002 0.00000 -0.00012 -0.00012 2.12145 A11 2.05796 -0.00001 0.00000 -0.00006 -0.00006 2.05790 A12 2.10365 0.00003 0.00000 0.00018 0.00018 2.10384 A13 2.04287 0.00002 0.00000 0.00020 0.00020 2.04307 A14 2.12016 -0.00001 0.00000 -0.00010 -0.00010 2.12006 A15 2.12016 -0.00001 0.00000 -0.00010 -0.00010 2.12006 A16 2.12157 -0.00002 0.00000 -0.00012 -0.00012 2.12145 A17 2.05796 -0.00001 0.00000 -0.00006 -0.00006 2.05790 A18 2.10365 0.00003 0.00000 0.00018 0.00018 2.10384 A19 2.12016 -0.00001 0.00000 -0.00010 -0.00010 2.12006 A20 2.12016 -0.00001 0.00000 -0.00010 -0.00010 2.12006 A21 2.04287 0.00002 0.00000 0.00020 0.00020 2.04307 A22 2.12157 -0.00002 0.00000 -0.00012 -0.00012 2.12145 A23 2.10365 0.00003 0.00000 0.00018 0.00018 2.10384 A24 2.05796 -0.00001 0.00000 -0.00006 -0.00006 2.05790 A25 2.10236 0.00000 0.00000 -0.00003 -0.00003 2.10233 A26 2.08424 0.00002 0.00000 0.00010 0.00010 2.08434 A27 2.09659 -0.00001 0.00000 -0.00007 -0.00007 2.09652 A28 2.07565 0.00001 0.00000 0.00010 0.00010 2.07574 A29 2.10377 -0.00001 0.00000 -0.00005 -0.00005 2.10372 A30 2.10377 -0.00001 0.00000 -0.00005 -0.00005 2.10372 A31 2.10236 0.00000 0.00000 -0.00003 -0.00003 2.10233 A32 2.09659 -0.00001 0.00000 -0.00007 -0.00007 2.09652 A33 2.08424 0.00002 0.00000 0.00010 0.00010 2.08434 A34 2.12157 -0.00002 0.00000 -0.00012 -0.00012 2.12145 A35 2.10365 0.00003 0.00000 0.00018 0.00018 2.10384 A36 2.05796 -0.00001 0.00000 -0.00006 -0.00006 2.05790 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000839 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-3.994161D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3865 -DE/DX = 0.0001 ! ! R3 R(1,22) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3872 -DE/DX = 0.0 ! ! R5 R(2,21) 1.0824 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3865 -DE/DX = 0.0001 ! ! R7 R(3,20) 1.0829 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3986 -DE/DX = 0.0 ! ! R9 R(4,19) 1.0804 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4925 -DE/DX = 0.0004 ! ! R12 R(6,7) 1.0804 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3986 -DE/DX = 0.0 ! ! R14 R(8,13) 1.3986 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3865 -DE/DX = 0.0001 ! ! R16 R(9,18) 1.0804 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3872 -DE/DX = 0.0 ! ! R18 R(10,17) 1.0829 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3872 -DE/DX = 0.0 ! ! R20 R(11,16) 1.0824 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3865 -DE/DX = 0.0001 ! ! R22 R(12,15) 1.0829 -DE/DX = 0.0 ! ! R23 R(13,14) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4561 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.1257 -DE/DX = 0.0 ! ! A3 A(6,1,22) 119.4182 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.9259 -DE/DX = 0.0 ! ! A5 A(1,2,21) 120.5371 -DE/DX = 0.0 ! ! A6 A(3,2,21) 120.5371 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4561 -DE/DX = 0.0 ! ! A8 A(2,3,20) 120.1257 -DE/DX = 0.0 ! ! A9 A(4,3,20) 119.4182 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5572 -DE/DX = 0.0 ! ! A11 A(3,4,19) 117.9125 -DE/DX = 0.0 ! ! A12 A(5,4,19) 120.5303 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.0476 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.4762 -DE/DX = 0.0 ! ! A15 A(6,5,8) 121.4762 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.5572 -DE/DX = 0.0 ! ! A17 A(1,6,7) 117.9125 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.5303 -DE/DX = 0.0 ! ! A19 A(5,8,9) 121.4762 -DE/DX = 0.0 ! ! A20 A(5,8,13) 121.4762 -DE/DX = 0.0 ! ! A21 A(9,8,13) 117.0476 -DE/DX = 0.0 ! ! A22 A(8,9,10) 121.5572 -DE/DX = 0.0 ! ! A23 A(8,9,18) 120.5303 -DE/DX = 0.0 ! ! A24 A(10,9,18) 117.9125 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.4561 -DE/DX = 0.0 ! ! A26 A(9,10,17) 119.4182 -DE/DX = 0.0 ! ! A27 A(11,10,17) 120.1257 -DE/DX = 0.0 ! ! A28 A(10,11,12) 118.9259 -DE/DX = 0.0 ! ! A29 A(10,11,16) 120.5371 -DE/DX = 0.0 ! ! A30 A(12,11,16) 120.5371 -DE/DX = 0.0 ! ! A31 A(11,12,13) 120.4561 -DE/DX = 0.0 ! ! A32 A(11,12,15) 120.1257 -DE/DX = 0.0 ! ! A33 A(13,12,15) 119.4182 -DE/DX = 0.0 ! ! A34 A(8,13,12) 121.5572 -DE/DX = 0.0 ! ! A35 A(8,13,14) 120.5303 -DE/DX = 0.0 ! ! A36 A(12,13,14) 117.9125 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) 180.0 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(22,1,2,21) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(22,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(22,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,20) 180.0 -DE/DX = 0.0 ! ! D11 D(21,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(21,2,3,20) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,19) 180.0 -DE/DX = 0.0 ! ! D15 D(20,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(20,3,4,19) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(19,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(19,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,13) 180.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,13) 0.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(5,8,9,18) 0.0 -DE/DX = 0.0 ! ! D31 D(13,8,9,10) 0.0 -DE/DX = 0.0 ! ! D32 D(13,8,9,18) 180.0 -DE/DX = 0.0 ! ! D33 D(5,8,13,12) 180.0 -DE/DX = 0.0 ! ! D34 D(5,8,13,14) 0.0 -DE/DX = 0.0 ! ! D35 D(9,8,13,12) 0.0 -DE/DX = 0.0 ! ! D36 D(9,8,13,14) 180.0 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D38 D(8,9,10,17) 180.0 -DE/DX = 0.0 ! ! D39 D(18,9,10,11) 180.0 -DE/DX = 0.0 ! ! D40 D(18,9,10,17) 0.0 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D42 D(9,10,11,16) 180.0 -DE/DX = 0.0 ! ! D43 D(17,10,11,12) 180.0 -DE/DX = 0.0 ! ! D44 D(17,10,11,16) 0.0 -DE/DX = 0.0 ! ! D45 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D46 D(10,11,12,15) 180.0 -DE/DX = 0.0 ! ! D47 D(16,11,12,13) 180.0 -DE/DX = 0.0 ! ! D48 D(16,11,12,15) 0.0 -DE/DX = 0.0 ! ! D49 D(11,12,13,8) 0.0 -DE/DX = 0.0 ! ! D50 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D51 D(15,12,13,8) 180.0 -DE/DX = 0.0 ! ! D52 D(15,12,13,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009878 0.000000 0.001735 2 6 0 0.009814 0.000000 1.388891 3 6 0 1.223887 0.000000 2.059883 4 6 0 2.417141 0.000000 1.353760 5 6 0 2.440128 0.000000 -0.044643 6 6 0 1.205123 0.000000 -0.701012 7 1 0 1.157223 0.000000 -1.780378 8 6 0 3.725637 0.000000 -0.802907 9 6 0 4.960643 0.000000 -0.146538 10 6 0 6.155888 0.000000 -0.849284 11 6 0 6.155952 0.000000 -2.236440 12 6 0 4.941879 0.000000 -2.907432 13 6 0 3.748625 0.000000 -2.201309 14 1 0 2.827133 0.000000 -2.765383 15 1 0 4.919252 0.000000 -3.990102 16 1 0 7.088271 0.000000 -2.786374 17 1 0 7.092497 0.000000 -0.305731 18 1 0 5.008543 0.000000 0.932829 19 1 0 3.338633 0.000000 1.917834 20 1 0 1.246514 0.000000 3.142553 21 1 0 -0.922505 0.000000 1.938824 22 1 0 -0.926732 0.000000 -0.541818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387156 0.000000 3 C 2.389517 1.387156 0.000000 4 C 2.760958 2.407583 1.386530 0.000000 5 C 2.430693 2.821603 2.430693 1.398591 0.000000 6 C 1.386530 2.407583 2.760958 2.385597 1.398591 7 H 2.119512 3.370581 3.840840 3.377901 2.158385 8 C 3.801884 4.314084 3.801884 2.522573 1.492480 9 C 4.952985 5.183459 4.339543 2.953015 2.522573 10 C 6.204650 6.540921 5.726071 4.339543 3.801884 11 C 6.540921 7.135687 6.540921 5.183459 4.314084 12 C 5.726071 6.540921 6.204650 4.952985 3.801884 13 C 4.339543 5.183459 4.952985 3.796231 2.522573 14 H 3.948907 5.019490 5.084642 4.139497 2.748127 15 H 6.327457 7.282592 7.089290 5.900629 4.659689 16 H 7.607707 8.218113 7.607707 6.241808 5.396510 17 H 7.089290 7.282592 6.327457 4.961136 4.659689 18 H 5.084642 5.019490 3.948907 2.625366 2.748127 19 H 3.840840 3.370581 2.119512 1.080429 2.158385 20 H 3.375501 2.145869 1.082906 2.137790 3.403370 21 H 2.149803 1.082426 2.149803 3.390507 3.904029 22 H 1.082906 2.145869 3.375501 3.843787 3.403370 6 7 8 9 10 6 C 0.000000 7 H 1.080429 0.000000 8 C 2.522573 2.748127 0.000000 9 C 3.796231 4.139497 1.398591 0.000000 10 C 4.952985 5.084642 2.430693 1.386530 0.000000 11 C 5.183459 5.019490 2.821603 2.407583 1.387156 12 C 4.339543 3.948907 2.430693 2.760958 2.389517 13 C 2.953015 2.625366 1.398591 2.385597 2.760958 14 H 2.625366 1.938771 2.158385 3.377901 3.840840 15 H 4.961136 4.362997 3.403370 3.843787 3.375501 16 H 6.241808 6.015759 3.904029 3.390507 2.149803 17 H 5.900629 6.115723 3.403370 2.137790 1.082906 18 H 4.139497 4.711067 2.158385 1.080429 2.119512 19 H 3.377901 4.293637 2.748127 2.625366 3.948907 20 H 3.843787 4.923741 4.659689 4.961136 6.327457 21 H 3.390507 4.261190 5.396510 6.241808 7.607707 22 H 2.137790 2.424232 4.659689 5.900629 7.089290 11 12 13 14 15 11 C 0.000000 12 C 1.387156 0.000000 13 C 2.407583 1.386530 0.000000 14 H 3.370581 2.119512 1.080429 0.000000 15 H 2.145869 1.082906 2.137790 2.424232 0.000000 16 H 1.082426 2.149803 3.390507 4.261190 2.480646 17 H 2.145869 3.375501 3.843787 4.923741 4.277567 18 H 3.370581 3.840840 3.377901 4.293637 4.923741 19 H 5.019490 5.084642 4.139497 4.711067 6.115723 20 H 7.282592 7.089290 5.900629 6.115723 8.022703 21 H 8.218113 7.607707 6.241808 6.015759 8.323358 22 H 7.282592 6.327457 4.961136 4.362997 6.787208 16 17 18 19 20 16 H 0.000000 17 H 2.480646 0.000000 18 H 4.261190 2.424232 0.000000 19 H 6.015759 4.362997 1.938771 0.000000 20 H 8.323358 6.787208 4.362997 2.424232 0.000000 21 H 9.300539 8.323358 6.015759 4.261190 2.480646 22 H 8.323358 8.022703 6.115723 4.923741 4.277567 21 22 21 H 0.000000 22 H 2.480646 0.000000 Stoichiometry C12H10 Framework group D2H[C2"(HCC.CCH),SG(C8H8)] Deg. of freedom 11 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.194759 2.863035 2 6 0 0.000000 0.000000 3.567844 3 6 0 0.000000 -1.194759 2.863035 4 6 0 0.000000 -1.192798 1.476507 5 6 0 0.000000 0.000000 0.746240 6 6 0 0.000000 1.192798 1.476507 7 1 0 0.000000 2.146819 0.969385 8 6 0 0.000000 0.000000 -0.746240 9 6 0 0.000000 -1.192798 -1.476507 10 6 0 0.000000 -1.194759 -2.863035 11 6 0 0.000000 0.000000 -3.567844 12 6 0 0.000000 1.194759 -2.863035 13 6 0 0.000000 1.192798 -1.476507 14 1 0 0.000000 2.146819 -0.969385 15 1 0 0.000000 2.138784 -3.393604 16 1 0 0.000000 0.000000 -4.650270 17 1 0 0.000000 -2.138784 -3.393604 18 1 0 0.000000 -2.146819 -0.969385 19 1 0 0.000000 -2.146819 0.969385 20 1 0 0.000000 -2.138784 3.393604 21 1 0 0.000000 0.000000 4.650270 22 1 0 0.000000 2.138784 3.393604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9073057 0.5548891 0.4659566 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (AG) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (AG) (B2U) (B1U) (B2U) (B3G) (AG) (B3G) (B3U) (B2G) (B1U) (B2U) (AG) (B3G) (B3U) (B1G) (AU) (B2G) Virtual (B3U) (B1G) (AG) (B1U) (B2U) (AU) (AG) (B3G) (B2U) (B1U) (B2G) (B3U) (AG) (B2G) (AG) (B1G) (B3G) (B1U) (B3U) (AU) (B2U) (B1U) (B2U) (B3U) (AG) (B2G) (B1G) (B3U) (AG) (B3G) (B2U) (AG) (B3G) (B2G) (B1U) (B1U) (AU) (B2G) (B2U) (AG) (B3U) (B2U) (B1U) (AG) (AG) (B3G) (B1U) (B2U) (B1U) (AG) (B2G) (AG) (B3G) (B2U) (B1U) (B3G) (B1U) (B2U) (AG) (B3G) (B2U) (AG) (B1U) (B2U) (B3G) (AG) (B1U) (B3G) (AG) (B1U) (B3U) (B1U) (AG) (B2G) (B2U) (B1G) (B3G) (B2U) (B3U) (AG) (B2U) (B3U) (B3G) (B1U) (AU) (B1U) (B2G) (AG) (B2U) (B1G) (B2G) (B1U) (AG) (B3G) (B3U) (B1G) (AG) (B2U) (AU) (B2G) (B1U) (B3U) (B3G) (AG) (B3G) (AU) (B1U) (AG) (B2U) (B2G) (B1U) (B3U) (B1G) (AU) (B2U) (B3G) (B1U) (B2U) (AG) (B1U) (B1G) (AG) (AG) (B1U) (B3G) (B2G) (B3U) (AG) (B2U) (B2U) (B1U) (B3G) (AG) (AU) (B3G) (B1U) (B1U) (B3G) (B2U) (B2G) (AG) (B1G) (AG) (B3U) (B3G) (AU) (B2U) (B3G) (B1U) (AG) (B1G) (B3U) (B2G) (B1U) (B2U) (AG) (B2G) (B3U) (AG) (B2U) (AU) (B1U) (B2U) (B3G) (AG) (B1U) (B3G) (B2G) (B1U) (B3G) (B2U) (AG) (B1U) (AG) (B1U) (B3G) (B1G) (B2U) (AG) (B3G) (B1U) (B2U) (B3U) (B2U) (B3G) (B2G) (AU) (B1U) (AG) (B1G) (AU) (B1U) (B3U) (AG) (B2G) (B1G) (B3G) (AU) (B1U) (B2U) (B3U) (AG) (B2G) (B1U) (B3G) (AG) (B1U) (B2U) (B3G) (B2U) (AG) (B1U) (AG) (B2U) (B3G) (B3U) (B1U) (B3G) (B2G) (B2U) (AG) (B1U) (B3G) (AG) (B1U) (B2U) (B3U) (AG) (B1G) (B3G) (B1G) (B3U) (AU) (B2G) (AU) (B2U) (B3G) (B2U) (B1U) (B1G) (B2G) (AG) (B3U) (AG) (AU) (B3G) (B2G) (B3U) (B2G) (B1U) (B2U) (AG) (B1U) (B3G) (B3U) (B1G) (B1G) (B2G) (AG) (B2U) (AU) (B1U) (B3U) (AU) (B2U) (B3G) (AG) (B1U) (AG) (B2U) (AG) (B2G) (B1U) (B3U) (B3G) (B1G) (AU) (B3U) (B1U) (B1G) (AG) (B2G) (B3G) (B2G) (AU) (B2U) (B3U) (B2G) (B3G) (B1G) (B2U) (AG) (B1U) (B2U) (AU) (B1U) (B3G) (AG) (B1U) (B2U) (AG) (B1U) (B3G) (AG) (AG) (B2U) (B1U) (B3G) (B3G) (B1U) (AG) (B1U) (B2U) (B1U) (B3G) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (AG) (B2U) (B3G) (B1U) (B2U) (B3G) (AG) (B1U) (B1U) (B2U) (B3G) (AG) (B2U) (B1U) (AG) (B1U) (AG) (B3G) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.55882 -10.55836 -10.54447 -10.54446 -10.54441 Alpha occ. eigenvalues -- -10.54439 -10.54374 -10.54373 -10.54355 -10.54354 Alpha occ. eigenvalues -- -10.54265 -10.54265 -0.98087 -0.95785 -0.88093 Alpha occ. eigenvalues -- -0.85373 -0.84302 -0.82033 -0.71470 -0.71070 Alpha occ. eigenvalues -- -0.67181 -0.66422 -0.61840 -0.57526 -0.55062 Alpha occ. eigenvalues -- -0.54006 -0.51040 -0.50048 -0.49942 -0.49387 Alpha occ. eigenvalues -- -0.47951 -0.46396 -0.43239 -0.42658 -0.42003 Alpha occ. eigenvalues -- -0.40117 -0.38944 -0.34655 -0.31458 -0.30804 Alpha occ. eigenvalues -- -0.27501 Alpha virt. eigenvalues -- -0.01796 0.00417 0.00908 0.01870 0.02110 Alpha virt. eigenvalues -- 0.03234 0.03314 0.03625 0.05330 0.05386 Alpha virt. eigenvalues -- 0.05485 0.06178 0.06625 0.07759 0.07968 Alpha virt. eigenvalues -- 0.08784 0.09451 0.09544 0.10306 0.11148 Alpha virt. eigenvalues -- 0.12484 0.12541 0.13829 0.13872 0.14301 Alpha virt. eigenvalues -- 0.14737 0.15564 0.16004 0.16162 0.16340 Alpha virt. eigenvalues -- 0.17801 0.17988 0.18040 0.18363 0.18813 Alpha virt. eigenvalues -- 0.19740 0.19749 0.20240 0.20905 0.21033 Alpha virt. eigenvalues -- 0.21702 0.21946 0.22309 0.22737 0.23469 Alpha virt. eigenvalues -- 0.23531 0.24231 0.24503 0.25779 0.26318 Alpha virt. eigenvalues -- 0.26900 0.27952 0.28403 0.28422 0.29279 Alpha virt. eigenvalues -- 0.29593 0.30932 0.30982 0.31708 0.33182 Alpha virt. eigenvalues -- 0.33860 0.34422 0.34598 0.35639 0.36764 Alpha virt. eigenvalues -- 0.37721 0.40609 0.42836 0.45092 0.45134 Alpha virt. eigenvalues -- 0.47595 0.50408 0.52304 0.53489 0.53555 Alpha virt. eigenvalues -- 0.54031 0.54212 0.55486 0.55983 0.56188 Alpha virt. eigenvalues -- 0.56475 0.56700 0.56998 0.57549 0.58286 Alpha virt. eigenvalues -- 0.58353 0.59347 0.60258 0.60322 0.61106 Alpha virt. eigenvalues -- 0.62716 0.64115 0.64300 0.64894 0.65229 Alpha virt. eigenvalues -- 0.66307 0.67696 0.67884 0.68086 0.69628 Alpha virt. eigenvalues -- 0.70350 0.70723 0.71718 0.72761 0.73141 Alpha virt. eigenvalues -- 0.73850 0.74167 0.74737 0.75219 0.77457 Alpha virt. eigenvalues -- 0.79924 0.80461 0.81210 0.81715 0.81806 Alpha virt. eigenvalues -- 0.83457 0.84150 0.84445 0.84553 0.85074 Alpha virt. eigenvalues -- 0.85228 0.85602 0.86284 0.87210 0.87859 Alpha virt. eigenvalues -- 0.88498 0.88515 0.89050 0.90109 0.91858 Alpha virt. eigenvalues -- 0.92066 0.93056 0.93547 0.94530 0.96599 Alpha virt. eigenvalues -- 0.99855 1.04584 1.07130 1.07987 1.09035 Alpha virt. eigenvalues -- 1.10040 1.13331 1.14788 1.15109 1.15828 Alpha virt. eigenvalues -- 1.18658 1.19176 1.20816 1.22731 1.23621 Alpha virt. eigenvalues -- 1.23630 1.24179 1.25843 1.27538 1.30962 Alpha virt. eigenvalues -- 1.32245 1.33401 1.34505 1.35587 1.35916 Alpha virt. eigenvalues -- 1.37263 1.37632 1.38527 1.38733 1.39374 Alpha virt. eigenvalues -- 1.41485 1.44292 1.44644 1.44674 1.49698 Alpha virt. eigenvalues -- 1.51528 1.51703 1.52224 1.54751 1.55455 Alpha virt. eigenvalues -- 1.57843 1.59198 1.60624 1.60937 1.63526 Alpha virt. eigenvalues -- 1.64622 1.66133 1.69194 1.70569 1.71321 Alpha virt. eigenvalues -- 1.73147 1.75231 1.75810 1.79063 1.81553 Alpha virt. eigenvalues -- 1.82920 1.83691 1.90168 1.92417 1.99226 Alpha virt. eigenvalues -- 2.01080 2.01988 2.05093 2.06313 2.11211 Alpha virt. eigenvalues -- 2.16967 2.25722 2.26420 2.28629 2.34774 Alpha virt. eigenvalues -- 2.35643 2.38302 2.39170 2.41313 2.42995 Alpha virt. eigenvalues -- 2.56145 2.62896 2.65071 2.67735 2.68271 Alpha virt. eigenvalues -- 2.70043 2.71479 2.71721 2.72480 2.74852 Alpha virt. eigenvalues -- 2.74937 2.77564 2.78680 2.79096 2.79808 Alpha virt. eigenvalues -- 2.80058 2.82655 2.83899 2.85220 2.88979 Alpha virt. eigenvalues -- 2.90156 2.90613 2.91052 2.91316 2.99366 Alpha virt. eigenvalues -- 3.00053 3.01419 3.01641 3.02452 3.03485 Alpha virt. eigenvalues -- 3.04158 3.09055 3.11875 3.14884 3.17135 Alpha virt. eigenvalues -- 3.17376 3.17709 3.19649 3.20155 3.20595 Alpha virt. eigenvalues -- 3.22596 3.23168 3.26318 3.27871 3.29450 Alpha virt. eigenvalues -- 3.29952 3.30776 3.30956 3.31025 3.31488 Alpha virt. eigenvalues -- 3.31914 3.34032 3.36460 3.37932 3.40914 Alpha virt. eigenvalues -- 3.42993 3.43916 3.49083 3.49689 3.49895 Alpha virt. eigenvalues -- 3.51766 3.52522 3.53203 3.56480 3.56982 Alpha virt. eigenvalues -- 3.57008 3.59290 3.60173 3.60368 3.60502 Alpha virt. eigenvalues -- 3.60639 3.61605 3.62599 3.64829 3.66124 Alpha virt. eigenvalues -- 3.66784 3.69105 3.73540 3.73708 3.75129 Alpha virt. eigenvalues -- 3.76883 3.76992 3.78393 3.78403 3.80855 Alpha virt. eigenvalues -- 3.81638 3.82081 3.84933 3.88279 3.90559 Alpha virt. eigenvalues -- 3.90686 3.91874 3.93110 3.94371 3.95031 Alpha virt. eigenvalues -- 3.95805 3.97238 3.99083 4.02292 4.03744 Alpha virt. eigenvalues -- 4.06125 4.12814 4.13667 4.17810 4.26858 Alpha virt. eigenvalues -- 4.41245 4.54511 4.54912 4.60872 4.63064 Alpha virt. eigenvalues -- 4.67654 4.78168 4.82924 4.84913 5.19725 Alpha virt. eigenvalues -- 5.30457 5.32013 23.70256 23.85358 24.02992 Alpha virt. eigenvalues -- 24.08605 24.10856 24.10975 24.13671 24.17938 Alpha virt. eigenvalues -- 24.19158 24.28696 24.31027 24.38107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.436460 0.614479 -0.008175 -0.211399 -0.123633 0.423414 2 C 0.614479 5.029958 0.614479 -0.042345 -0.250935 -0.042345 3 C -0.008175 0.614479 5.436460 0.423414 -0.123633 -0.211399 4 C -0.211399 -0.042345 0.423414 6.043146 0.420253 -0.693144 5 C -0.123633 -0.250935 -0.123633 0.420253 5.137508 0.420253 6 C 0.423414 -0.042345 -0.211399 -0.693144 0.420253 6.043146 7 H -0.056401 -0.000402 -0.001082 0.003330 -0.006634 0.374491 8 C -0.101118 -0.090172 -0.101118 -0.228282 0.538397 -0.228282 9 C -0.118254 0.002864 0.068010 0.828654 -0.228282 -0.636278 10 C -0.016679 -0.003176 0.099429 0.068010 -0.101118 -0.118254 11 C -0.003176 -0.002249 -0.003176 0.002864 -0.090172 0.002864 12 C 0.099429 -0.003176 -0.016679 -0.118254 -0.101118 0.068010 13 C 0.068010 0.002864 -0.118254 -0.636278 -0.228282 0.828654 14 H -0.005918 -0.001854 0.001146 0.004101 0.029345 -0.014249 15 H -0.000681 0.000040 -0.000040 0.000919 0.003434 -0.000513 16 H 0.000033 0.000014 0.000033 0.000546 0.002422 0.000546 17 H -0.000040 0.000040 -0.000681 -0.000513 0.003434 0.000919 18 H 0.001146 -0.001854 -0.005918 -0.014249 0.029345 0.004101 19 H -0.001082 -0.000402 -0.056401 0.374491 -0.006634 0.003330 20 H 0.004551 -0.023414 0.356432 -0.017932 0.022146 -0.000662 21 H -0.037516 0.376483 -0.037516 0.016679 0.004917 0.016679 22 H 0.356432 -0.023414 0.004551 -0.000662 0.022146 -0.017932 7 8 9 10 11 12 1 C -0.056401 -0.101118 -0.118254 -0.016679 -0.003176 0.099429 2 C -0.000402 -0.090172 0.002864 -0.003176 -0.002249 -0.003176 3 C -0.001082 -0.101118 0.068010 0.099429 -0.003176 -0.016679 4 C 0.003330 -0.228282 0.828654 0.068010 0.002864 -0.118254 5 C -0.006634 0.538397 -0.228282 -0.101118 -0.090172 -0.101118 6 C 0.374491 -0.228282 -0.636278 -0.118254 0.002864 0.068010 7 H 0.553257 0.029345 0.004101 0.001146 -0.001854 -0.005918 8 C 0.029345 5.137508 0.420253 -0.123633 -0.250935 -0.123633 9 C 0.004101 0.420253 6.043146 0.423414 -0.042345 -0.211399 10 C 0.001146 -0.123633 0.423414 5.436460 0.614479 -0.008175 11 C -0.001854 -0.250935 -0.042345 0.614479 5.029958 0.614479 12 C -0.005918 -0.123633 -0.211399 -0.008175 0.614479 5.436460 13 C -0.014249 0.420253 -0.693144 -0.211399 -0.042345 0.423414 14 H 0.003250 -0.006634 0.003330 -0.001082 -0.000402 -0.056401 15 H 0.000056 0.022146 -0.000662 0.004551 -0.023414 0.356432 16 H -0.000001 0.004917 0.016679 -0.037516 0.376483 -0.037516 17 H 0.000000 0.022146 -0.017932 0.356432 -0.023414 0.004551 18 H 0.000062 -0.006634 0.374491 -0.056401 -0.000402 -0.001082 19 H -0.000447 0.029345 -0.014249 -0.005918 -0.001854 0.001146 20 H 0.000085 0.003434 -0.000513 -0.000681 0.000040 -0.000040 21 H -0.000324 0.002422 0.000546 0.000033 0.000014 0.000033 22 H -0.005206 0.003434 0.000919 -0.000040 0.000040 -0.000681 13 14 15 16 17 18 1 C 0.068010 -0.005918 -0.000681 0.000033 -0.000040 0.001146 2 C 0.002864 -0.001854 0.000040 0.000014 0.000040 -0.001854 3 C -0.118254 0.001146 -0.000040 0.000033 -0.000681 -0.005918 4 C -0.636278 0.004101 0.000919 0.000546 -0.000513 -0.014249 5 C -0.228282 0.029345 0.003434 0.002422 0.003434 0.029345 6 C 0.828654 -0.014249 -0.000513 0.000546 0.000919 0.004101 7 H -0.014249 0.003250 0.000056 -0.000001 0.000000 0.000062 8 C 0.420253 -0.006634 0.022146 0.004917 0.022146 -0.006634 9 C -0.693144 0.003330 -0.000662 0.016679 -0.017932 0.374491 10 C -0.211399 -0.001082 0.004551 -0.037516 0.356432 -0.056401 11 C -0.042345 -0.000402 -0.023414 0.376483 -0.023414 -0.000402 12 C 0.423414 -0.056401 0.356432 -0.037516 0.004551 -0.001082 13 C 6.043146 0.374491 -0.017932 0.016679 -0.000662 0.003330 14 H 0.374491 0.553257 -0.005206 -0.000324 0.000085 -0.000447 15 H -0.017932 -0.005206 0.543885 -0.004667 -0.000301 0.000085 16 H 0.016679 -0.000324 -0.004667 0.542099 -0.004667 -0.000324 17 H -0.000662 0.000085 -0.000301 -0.004667 0.543885 -0.005206 18 H 0.003330 -0.000447 0.000085 -0.000324 -0.005206 0.553257 19 H 0.004101 0.000062 0.000000 -0.000001 0.000056 0.003250 20 H 0.000919 0.000000 0.000000 0.000000 0.000000 0.000056 21 H 0.000546 -0.000001 0.000000 0.000000 0.000000 -0.000001 22 H -0.000513 0.000056 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C -0.001082 0.004551 -0.037516 0.356432 2 C -0.000402 -0.023414 0.376483 -0.023414 3 C -0.056401 0.356432 -0.037516 0.004551 4 C 0.374491 -0.017932 0.016679 -0.000662 5 C -0.006634 0.022146 0.004917 0.022146 6 C 0.003330 -0.000662 0.016679 -0.017932 7 H -0.000447 0.000085 -0.000324 -0.005206 8 C 0.029345 0.003434 0.002422 0.003434 9 C -0.014249 -0.000513 0.000546 0.000919 10 C -0.005918 -0.000681 0.000033 -0.000040 11 C -0.001854 0.000040 0.000014 0.000040 12 C 0.001146 -0.000040 0.000033 -0.000681 13 C 0.004101 0.000919 0.000546 -0.000513 14 H 0.000062 0.000000 -0.000001 0.000056 15 H 0.000000 0.000000 0.000000 0.000000 16 H -0.000001 0.000000 0.000000 0.000000 17 H 0.000056 0.000000 0.000000 0.000000 18 H 0.003250 0.000056 -0.000001 0.000000 19 H 0.553257 -0.005206 -0.000324 0.000085 20 H -0.005206 0.543885 -0.004667 -0.000301 21 H -0.000324 -0.004667 0.542099 -0.004667 22 H 0.000085 -0.000301 -0.004667 0.543885 Mulliken charges: 1 1 C -0.319882 2 C -0.155479 3 C -0.319882 4 C -0.223348 5 C 0.626842 6 C -0.223348 7 H 0.123398 8 C 0.626842 9 C -0.223348 10 C -0.319882 11 C -0.155479 12 C -0.319882 13 C -0.223348 14 H 0.123398 15 H 0.121868 16 H 0.124566 17 H 0.121868 18 H 0.123398 19 H 0.123398 20 H 0.121868 21 H 0.124566 22 H 0.121868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.198013 2 C -0.030913 3 C -0.198013 4 C -0.099951 5 C 0.626842 6 C -0.099951 8 C 0.626842 9 C -0.099951 10 C -0.198013 11 C -0.030913 12 C -0.198013 13 C -0.099951 Electronic spatial extent (au): = 2316.1458 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= -78.1064 YY= -61.5674 ZZ= -61.5232 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.0407 YY= 5.4983 ZZ= 5.5424 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7426 YYYY= -532.4376 ZZZZ= -2321.4709 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -126.5166 XXZZ= -507.0925 YYZZ= -476.5693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.010438285373D+02 E-N=-2.276211190804D+03 KE= 4.613871898177D+02 Symmetry AG KE= 1.472955122063D+02 Symmetry B1G KE= 2.152603811521D+00 Symmetry B2G KE= 4.244186956469D+00 Symmetry B3G KE= 7.886122294689D+01 Symmetry AU KE= 2.225947104776D+00 Symmetry B1U KE= 1.448666322608D+02 Symmetry B2U KE= 7.784516153202D+01 Symmetry B3U KE= 3.895922998894D+00 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 C,8,B8,5,A7,6,D6,0 C,9,B9,8,A8,5,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 C,12,B12,11,A11,10,D10,0 H,13,B13,12,A12,11,D11,0 H,12,B14,11,A13,10,D12,0 H,11,B15,10,A14,9,D13,0 H,10,B16,9,A15,8,D14,0 H,9,B17,8,A16,13,D15,0 H,4,B18,5,A17,6,D16,0 H,3,B19,4,A18,5,D17,0 H,2,B20,1,A19,6,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.38715631 B2=1.38715631 B3=1.38652954 B4=1.39859142 B5=1.38652954 B6=1.08042929 B7=1.49248038 B8=1.39859142 B9=1.38652954 B10=1.38715631 B11=1.38715631 B12=1.38652954 B13=1.08042929 B14=1.08290636 B15=1.08242589 B16=1.08290636 B17=1.08042929 B18=1.08042929 B19=1.08290636 B20=1.08242589 B21=1.08290636 A1=118.92585892 A2=120.45606879 A3=121.55722524 A4=120.45606879 A5=117.91245734 A6=121.47622349 A7=121.47622349 A8=121.55722524 A9=120.45606879 A10=118.92585892 A11=120.45606879 A12=117.91245734 A13=120.12573234 A14=120.53707054 A15=119.41819887 A16=120.53031742 A17=120.53031742 A18=119.41819887 A19=120.53707054 A20=120.12573234 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=0. D11=180. D12=180. D13=180. D14=180. D15=180. D16=180. D17=180. D18=180. D19=180. 1\1\GINC-COMPUTE-0-2\FTS\RM062X\6-311+G(2d,p)\C12H10\ZDANOVSKAIA\31-Ma y-2017\0\\#N M062X/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=C onnectivity FREQ\\1. Biphenyl (0° Dihedral)\\0,1\C,0.0098776272,0., 0.0017345876\C,0.0098142355,0.,1.3888908992\C,1.223887033,0.,2.0598826 122\C,2.4171408695,0.,1.3537597779\C,2.4401284958,0.,-0.0446427126\C,1 .2051232496,0.,-0.7010115099\H,1.1572233251,0.,-1.7803784731\C,3.72563 73965,0.,-0.8029068792\C,4.9606426427,0.,-0.1465380819\C,6.1558882651, 0.,-0.8492841794\C,6.1559516568,0.,-2.236440491\C,4.9418788593,0.,-2.9 07432204\C,3.7486250228,0.,-2.2013093697\H,2.8271327238,0.,-2.76538328 94\H,4.9192520483,0.,-3.9901021515\H,7.0882708579,0.,-2.7863738611\H,7 .0924973998,0.,-0.3057314987\H,5.0085425672,0.,0.9328288813\H,3.338633 1685,0.,1.9178336976\H,1.246513844,0.,3.1425525597\H,-0.9225049656,0., 1.9388242693\H,-0.9267315075,0.,-0.5418180931\\Version=EM64L-G09RevD.0 1\State=1-AG\HF=-463.2272692\RMSD=6.483e-09\RMSF=9.878e-05\Dipole=0.,0 .,0.\Quadrupole=4.1121901,-8.2085094,4.0963193,0.,-0.0143565,0.\PG=D02 H [C2"(H1C1C1.C1C1H1),SG(C8H8)]\\@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 16 minutes 8.0 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 18:18:07 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/125028/Gau-21186.chk" ---------------------------- 1. Biphenyl (0° Dihedral) ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0098776272,0.,0.0017345877 C,0,0.0098142355,0.,1.3888908993 C,0,1.223887033,0.,2.0598826123 C,0,2.4171408696,0.,1.353759778 C,0,2.4401284959,0.,-0.0446427125 C,0,1.2051232496,0.,-0.7010115098 H,0,1.1572233252,0.,-1.780378473 C,0,3.7256373965,0.,-0.8029068791 C,0,4.9606426427,0.,-0.1465380818 C,0,6.1558882651,0.,-0.8492841793 C,0,6.1559516568,0.,-2.2364404909 C,0,4.9418788593,0.,-2.9074322039 C,0,3.7486250228,0.,-2.2013093696 H,0,2.8271327238,0.,-2.7653832893 H,0,4.9192520483,0.,-3.9901021514 H,0,7.0882708579,0.,-2.786373861 H,0,7.0924973998,0.,-0.3057314986 H,0,5.0085425672,0.,0.9328288814 H,0,3.3386331685,0.,1.9178336977 H,0,1.246513844,0.,3.1425525598 H,0,-0.9225049656,0.,1.9388242694 H,0,-0.9267315074,0.,-0.541818093 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3865 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0829 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3872 calculate D2E/DX2 analytically ! ! R5 R(2,21) 1.0824 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3865 calculate D2E/DX2 analytically ! ! R7 R(3,20) 1.0829 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3986 calculate D2E/DX2 analytically ! ! R9 R(4,19) 1.0804 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3986 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4925 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0804 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3986 calculate D2E/DX2 analytically ! ! R14 R(8,13) 1.3986 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.3865 calculate D2E/DX2 analytically ! ! R16 R(9,18) 1.0804 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3872 calculate D2E/DX2 analytically ! ! R18 R(10,17) 1.0829 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3872 calculate D2E/DX2 analytically ! ! R20 R(11,16) 1.0824 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3865 calculate D2E/DX2 analytically ! ! R22 R(12,15) 1.0829 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4561 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 120.1257 calculate D2E/DX2 analytically ! ! A3 A(6,1,22) 119.4182 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.9259 calculate D2E/DX2 analytically ! ! A5 A(1,2,21) 120.5371 calculate D2E/DX2 analytically ! ! A6 A(3,2,21) 120.5371 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4561 calculate D2E/DX2 analytically ! ! A8 A(2,3,20) 120.1257 calculate D2E/DX2 analytically ! ! A9 A(4,3,20) 119.4182 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.5572 calculate D2E/DX2 analytically ! ! A11 A(3,4,19) 117.9125 calculate D2E/DX2 analytically ! ! A12 A(5,4,19) 120.5303 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.0476 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 121.4762 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 121.4762 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5572 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 117.9125 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.5303 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 121.4762 calculate D2E/DX2 analytically ! ! A20 A(5,8,13) 121.4762 calculate D2E/DX2 analytically ! ! A21 A(9,8,13) 117.0476 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 121.5572 calculate D2E/DX2 analytically ! ! A23 A(8,9,18) 120.5303 calculate D2E/DX2 analytically ! ! A24 A(10,9,18) 117.9125 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 120.4561 calculate D2E/DX2 analytically ! ! A26 A(9,10,17) 119.4182 calculate D2E/DX2 analytically ! ! A27 A(11,10,17) 120.1257 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 118.9259 calculate D2E/DX2 analytically ! ! A29 A(10,11,16) 120.5371 calculate D2E/DX2 analytically ! ! A30 A(12,11,16) 120.5371 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 120.4561 calculate D2E/DX2 analytically ! ! A32 A(11,12,15) 120.1257 calculate D2E/DX2 analytically ! ! A33 A(13,12,15) 119.4182 calculate D2E/DX2 analytically ! ! A34 A(8,13,12) 121.5572 calculate D2E/DX2 analytically ! ! A35 A(8,13,14) 120.5303 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 117.9125 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,21) 180.0 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,21) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(22,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(22,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,20) 180.0 calculate D2E/DX2 analytically ! ! D11 D(21,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(21,2,3,20) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,19) 180.0 calculate D2E/DX2 analytically ! ! D15 D(20,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(20,3,4,19) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(19,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(19,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,13) 180.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,13) 0.0 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,18) 0.0 calculate D2E/DX2 analytically ! ! D31 D(13,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D32 D(13,8,9,18) 180.0 calculate D2E/DX2 analytically ! ! D33 D(5,8,13,12) 180.0 calculate D2E/DX2 analytically ! ! D34 D(5,8,13,14) 0.0 calculate D2E/DX2 analytically ! ! D35 D(9,8,13,12) 0.0 calculate D2E/DX2 analytically ! ! D36 D(9,8,13,14) 180.0 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,17) 180.0 calculate D2E/DX2 analytically ! ! D39 D(18,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D40 D(18,9,10,17) 0.0 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,16) 180.0 calculate D2E/DX2 analytically ! ! D43 D(17,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D44 D(17,10,11,16) 0.0 calculate D2E/DX2 analytically ! ! D45 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D46 D(10,11,12,15) 180.0 calculate D2E/DX2 analytically ! ! D47 D(16,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D48 D(16,11,12,15) 0.0 calculate D2E/DX2 analytically ! ! D49 D(11,12,13,8) 0.0 calculate D2E/DX2 analytically ! ! D50 D(11,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D51 D(15,12,13,8) 180.0 calculate D2E/DX2 analytically ! ! D52 D(15,12,13,14) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009878 0.000000 0.001735 2 6 0 0.009814 0.000000 1.388891 3 6 0 1.223887 0.000000 2.059883 4 6 0 2.417141 0.000000 1.353760 5 6 0 2.440128 0.000000 -0.044643 6 6 0 1.205123 0.000000 -0.701012 7 1 0 1.157223 0.000000 -1.780378 8 6 0 3.725637 0.000000 -0.802907 9 6 0 4.960643 0.000000 -0.146538 10 6 0 6.155888 0.000000 -0.849284 11 6 0 6.155952 0.000000 -2.236440 12 6 0 4.941879 0.000000 -2.907432 13 6 0 3.748625 0.000000 -2.201309 14 1 0 2.827133 0.000000 -2.765383 15 1 0 4.919252 0.000000 -3.990102 16 1 0 7.088271 0.000000 -2.786374 17 1 0 7.092497 0.000000 -0.305731 18 1 0 5.008543 0.000000 0.932829 19 1 0 3.338633 0.000000 1.917834 20 1 0 1.246514 0.000000 3.142553 21 1 0 -0.922505 0.000000 1.938824 22 1 0 -0.926732 0.000000 -0.541818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387156 0.000000 3 C 2.389517 1.387156 0.000000 4 C 2.760958 2.407583 1.386530 0.000000 5 C 2.430693 2.821603 2.430693 1.398591 0.000000 6 C 1.386530 2.407583 2.760958 2.385597 1.398591 7 H 2.119512 3.370581 3.840840 3.377901 2.158385 8 C 3.801884 4.314084 3.801884 2.522573 1.492480 9 C 4.952985 5.183459 4.339543 2.953015 2.522573 10 C 6.204650 6.540921 5.726071 4.339543 3.801884 11 C 6.540921 7.135687 6.540921 5.183459 4.314084 12 C 5.726071 6.540921 6.204650 4.952985 3.801884 13 C 4.339543 5.183459 4.952985 3.796231 2.522573 14 H 3.948907 5.019490 5.084642 4.139497 2.748127 15 H 6.327457 7.282592 7.089290 5.900629 4.659689 16 H 7.607707 8.218113 7.607707 6.241808 5.396510 17 H 7.089290 7.282592 6.327457 4.961136 4.659689 18 H 5.084642 5.019490 3.948907 2.625366 2.748127 19 H 3.840840 3.370581 2.119512 1.080429 2.158385 20 H 3.375501 2.145869 1.082906 2.137790 3.403370 21 H 2.149803 1.082426 2.149803 3.390507 3.904029 22 H 1.082906 2.145869 3.375501 3.843787 3.403370 6 7 8 9 10 6 C 0.000000 7 H 1.080429 0.000000 8 C 2.522573 2.748127 0.000000 9 C 3.796231 4.139497 1.398591 0.000000 10 C 4.952985 5.084642 2.430693 1.386530 0.000000 11 C 5.183459 5.019490 2.821603 2.407583 1.387156 12 C 4.339543 3.948907 2.430693 2.760958 2.389517 13 C 2.953015 2.625366 1.398591 2.385597 2.760958 14 H 2.625366 1.938771 2.158385 3.377901 3.840840 15 H 4.961136 4.362997 3.403370 3.843787 3.375501 16 H 6.241808 6.015759 3.904029 3.390507 2.149803 17 H 5.900629 6.115723 3.403370 2.137790 1.082906 18 H 4.139497 4.711067 2.158385 1.080429 2.119512 19 H 3.377901 4.293637 2.748127 2.625366 3.948907 20 H 3.843787 4.923741 4.659689 4.961136 6.327457 21 H 3.390507 4.261190 5.396510 6.241808 7.607707 22 H 2.137790 2.424232 4.659689 5.900629 7.089290 11 12 13 14 15 11 C 0.000000 12 C 1.387156 0.000000 13 C 2.407583 1.386530 0.000000 14 H 3.370581 2.119512 1.080429 0.000000 15 H 2.145869 1.082906 2.137790 2.424232 0.000000 16 H 1.082426 2.149803 3.390507 4.261190 2.480646 17 H 2.145869 3.375501 3.843787 4.923741 4.277567 18 H 3.370581 3.840840 3.377901 4.293637 4.923741 19 H 5.019490 5.084642 4.139497 4.711067 6.115723 20 H 7.282592 7.089290 5.900629 6.115723 8.022703 21 H 8.218113 7.607707 6.241808 6.015759 8.323358 22 H 7.282592 6.327457 4.961136 4.362997 6.787208 16 17 18 19 20 16 H 0.000000 17 H 2.480646 0.000000 18 H 4.261190 2.424232 0.000000 19 H 6.015759 4.362997 1.938771 0.000000 20 H 8.323358 6.787208 4.362997 2.424232 0.000000 21 H 9.300539 8.323358 6.015759 4.261190 2.480646 22 H 8.323358 8.022703 6.115723 4.923741 4.277567 21 22 21 H 0.000000 22 H 2.480646 0.000000 Stoichiometry C12H10 Framework group D2H[C2"(HCC.CCH),SG(C8H8)] Deg. of freedom 11 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.194759 2.863035 2 6 0 0.000000 0.000000 3.567844 3 6 0 0.000000 -1.194759 2.863035 4 6 0 0.000000 -1.192798 1.476507 5 6 0 0.000000 0.000000 0.746240 6 6 0 0.000000 1.192798 1.476507 7 1 0 0.000000 2.146819 0.969385 8 6 0 0.000000 0.000000 -0.746240 9 6 0 0.000000 -1.192798 -1.476507 10 6 0 0.000000 -1.194759 -2.863035 11 6 0 0.000000 0.000000 -3.567844 12 6 0 0.000000 1.194759 -2.863035 13 6 0 0.000000 1.192798 -1.476507 14 1 0 0.000000 2.146819 -0.969385 15 1 0 0.000000 2.138784 -3.393604 16 1 0 0.000000 0.000000 -4.650270 17 1 0 0.000000 -2.138784 -3.393604 18 1 0 0.000000 -2.146819 -0.969385 19 1 0 0.000000 -2.146819 0.969385 20 1 0 0.000000 -2.138784 3.393604 21 1 0 0.000000 0.000000 4.650270 22 1 0 0.000000 2.138784 3.393604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9073057 0.5548891 0.4659566 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of AG symmetry. There are 22 symmetry adapted cartesian basis functions of B1G symmetry. There are 31 symmetry adapted cartesian basis functions of B2G symmetry. There are 65 symmetry adapted cartesian basis functions of B3G symmetry. There are 22 symmetry adapted cartesian basis functions of AU symmetry. There are 86 symmetry adapted cartesian basis functions of B1U symmetry. There are 65 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 78 symmetry adapted basis functions of AG symmetry. There are 22 symmetry adapted basis functions of B1G symmetry. There are 31 symmetry adapted basis functions of B2G symmetry. There are 61 symmetry adapted basis functions of B3G symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 78 symmetry adapted basis functions of B1U symmetry. There are 61 symmetry adapted basis functions of B2U symmetry. There are 31 symmetry adapted basis functions of B3U symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.0438285373 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 384 RedAO= T EigKep= 1.46D-06 NBF= 78 22 31 61 22 78 61 31 NBsUse= 380 1.00D-06 EigRej= 8.06D-07 NBFU= 78 22 31 59 22 76 61 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/125028/Gau-21186.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B1U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (AG) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (AG) (B2U) (B1U) (B2U) (B3G) (AG) (B3G) (B3U) (B2G) (B1U) (B2U) (AG) (B3G) (B3U) (B1G) (AU) (B2G) Virtual (B3U) (B1G) (AG) (B1U) (B2U) (AU) (AG) (B3G) (B2U) (B1U) (B2G) (B3U) (AG) (B2G) (AG) (B1G) (B3G) (B1U) (B3U) (AU) (B2U) (B1U) (B2U) (B3U) (AG) (B2G) (B1G) (B3U) (AG) (B3G) (B2U) (AG) (B3G) (B2G) (B1U) (B1U) (AU) (B2G) (B2U) (AG) (B3U) (B2U) (B1U) (AG) (AG) (B3G) (B1U) (B2U) (B1U) (AG) (B2G) (AG) (B3G) (B2U) (B1U) (B3G) (B1U) (B2U) (AG) (B3G) (B2U) (AG) (B1U) (B2U) (B3G) (AG) (B1U) (B3G) (AG) (B1U) (B3U) (B1U) (AG) (B2G) (B2U) (B1G) (B3G) (B2U) (B3U) (AG) (B2U) (B3U) (B3G) (B1U) (AU) (B1U) (B2G) (AG) (B2U) (B1G) (B2G) (B1U) (AG) (B3G) (B3U) (B1G) (AG) (B2U) (AU) (B2G) (B1U) (B3U) (B3G) (AG) (B3G) (AU) (B1U) (AG) (B2U) (B2G) (B1U) (B3U) (B1G) (AU) (B2U) (B3G) (B1U) (B2U) (AG) (B1U) (B1G) (AG) (AG) (B1U) (B3G) (B2G) (B3U) (AG) (B2U) (B2U) (B1U) (B3G) (AG) (AU) (B3G) (B1U) (B1U) (B3G) (B2U) (B2G) (AG) (B1G) (AG) (B3U) (B3G) (AU) (B2U) (B3G) (B1U) (AG) (B1G) (B3U) (B2G) (B1U) (B2U) (AG) (B2G) (B3U) (AG) (B2U) (AU) (B1U) (B2U) (B3G) (AG) (B1U) (B3G) (B2G) (B1U) (B3G) (B2U) (AG) (B1U) (AG) (B1U) (B3G) (B1G) (B2U) (AG) (B3G) (B1U) (B2U) (B3U) (B2U) (B3G) (B2G) (AU) (B1U) (AG) (B1G) (AU) (B1U) (B3U) (AG) (B2G) (B1G) (B3G) (AU) (B1U) (B2U) (B3U) (AG) (B2G) (B1U) (B3G) (AG) (B1U) (B2U) (B3G) (B2U) (AG) (B1U) (AG) (B2U) (B3G) (B3U) (B1U) (B3G) (B2G) (B2U) (AG) (B1U) (B3G) (AG) (B1U) (B2U) (B3U) (AG) (B1G) (B3G) (B1G) (B3U) (AU) (B2G) (AU) (B2U) (B3G) (B2U) (B1U) (B1G) (B2G) (AG) (B3U) (AG) (AU) (B3G) (B2G) (B3U) (B2G) (B1U) (B2U) (AG) (B1U) (B3G) (B3U) (B1G) (B1G) (B2G) (AG) (B2U) (AU) (B1U) (B3U) (AU) (B2U) (B3G) (AG) (B1U) (AG) (B2U) (AG) (B2G) (B1U) (B3U) (B3G) (B1G) (AU) (B3U) (B1U) (B1G) (AG) (B2G) (B3G) (B2G) (AU) (B2U) (B3U) (B2G) (B3G) (B1G) (B2U) (AG) (B1U) (B2U) (AU) (B1U) (B3G) (AG) (B1U) (B2U) (AG) (B1U) (B3G) (AG) (AG) (B2U) (B1U) (B3G) (B3G) (B1U) (AG) (B1U) (B2U) (B1U) (B3G) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (AG) (B2U) (B3G) (B1U) (B2U) (B3G) (AG) (B1U) (B1U) (B2U) (B3G) (AG) (B2U) (B1U) (AG) (B1U) (AG) (B3G) 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(RM062X) = -463.227269174 A.U. after 1 cycles NFock= 1 Conv=0.54D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 380 NBasis= 384 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 380 NOA= 41 NOB= 41 NVA= 339 NVB= 339 **** Warning!!: The largest alpha MO coefficient is 0.13554111D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 5.79D-14 4.17D-09 XBig12= 1.58D+02 8.87D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 5.79D-14 4.17D-09 XBig12= 2.46D+01 1.13D+00. 24 vectors produced by pass 2 Test12= 5.79D-14 4.17D-09 XBig12= 1.73D+00 2.51D-01. 24 vectors produced by pass 3 Test12= 5.79D-14 4.17D-09 XBig12= 5.92D-02 5.68D-02. 24 vectors produced by pass 4 Test12= 5.79D-14 4.17D-09 XBig12= 1.58D-03 7.94D-03. 24 vectors produced by pass 5 Test12= 5.79D-14 4.17D-09 XBig12= 1.99D-05 4.36D-04. 24 vectors produced by pass 6 Test12= 5.79D-14 4.17D-09 XBig12= 1.98D-07 5.37D-05. 21 vectors produced by pass 7 Test12= 5.79D-14 4.17D-09 XBig12= 1.89D-09 6.01D-06. 9 vectors produced by pass 8 Test12= 5.79D-14 4.17D-09 XBig12= 1.34D-11 6.01D-07. 6 vectors produced by pass 9 Test12= 5.79D-14 4.17D-09 XBig12= 3.98D-13 9.82D-08. 4 vectors produced by pass 10 Test12= 5.79D-14 4.17D-09 XBig12= 1.04D-13 5.82D-08. 3 vectors produced by pass 11 Test12= 5.79D-14 4.17D-09 XBig12= 4.85D-15 1.09D-08. 2 vectors produced by pass 12 Test12= 5.79D-14 4.17D-09 XBig12= 2.13D-15 9.12D-09. 2 vectors produced by pass 13 Test12= 5.79D-14 4.17D-09 XBig12= 1.20D-15 8.84D-09. 1 vectors produced by pass 14 Test12= 5.79D-14 4.17D-09 XBig12= 7.13D-16 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 216 with 24 vectors. Isotropic polarizability for W= 0.000000 139.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (AG) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (AG) (B2U) (B1U) (B2U) (B3G) (AG) (B3G) (B3U) (B2G) (B1U) (B2U) (AG) (B3G) (B3U) (B1G) (AU) (B2G) Virtual (B3U) (B1G) (AG) (B1U) (B2U) (AU) (AG) (B3G) (B2U) (B1U) (B2G) (B3U) (AG) (B2G) (AG) (B1G) (B3G) (B1U) (B3U) (AU) (B2U) (B1U) (B2U) (B3U) (AG) (B2G) (B1G) (B3U) (AG) (B3G) (B2U) (AG) (B3G) (B2G) (B1U) (B1U) (AU) (B2G) (B2U) (AG) (B3U) (B2U) (B1U) (AG) (AG) (B3G) (B1U) (B2U) (B1U) (AG) (B2G) (AG) (B3G) (B2U) (B1U) (B3G) (B1U) (B2U) (AG) (B3G) (B2U) (AG) (B1U) (B2U) (B3G) (AG) (B1U) (B3G) (AG) (B1U) (B3U) (B1U) (AG) (B2G) (B2U) (B1G) (B3G) (B2U) (B3U) (AG) (B2U) (B3U) (B3G) (B1U) (AU) (B1U) (B2G) (AG) (B2U) (B1G) (B2G) (B1U) (AG) (B3G) (B3U) (B1G) (AG) (B2U) (AU) (B2G) (B1U) (B3U) (B3G) (AG) (B3G) (AU) (B1U) (AG) (B2U) (B2G) (B1U) (B3U) (B1G) (AU) (B2U) (B3G) (B1U) (B2U) (AG) (B1U) (B1G) (AG) (AG) (B1U) (B3G) (B2G) (B3U) (AG) (B2U) (B2U) (B1U) (B3G) (AG) (AU) (B3G) (B1U) (B1U) (B3G) (B2U) (B2G) (AG) (B1G) (AG) (B3U) (B3G) (AU) (B2U) (B3G) (B1U) (AG) (B1G) (B3U) (B2G) (B1U) (B2U) (AG) (B2G) (B3U) (AG) (B2U) (AU) (B1U) (B2U) (B3G) (AG) (B1U) (B3G) (B2G) (B1U) (B3G) (B2U) (AG) (B1U) (AG) (B1U) (B3G) (B1G) (B2U) (AG) (B3G) (B1U) (B2U) (B3U) (B2U) (B3G) (B2G) (AU) (B1U) (AG) (B1G) (AU) (B1U) (B3U) (AG) (B2G) (B1G) (B3G) (AU) (B1U) (B2U) (B3U) (AG) (B2G) (B1U) (B3G) (AG) (B1U) (B2U) (B3G) (B2U) (AG) (B1U) (AG) (B2U) (B3G) (B3U) (B1U) (B3G) (B2G) (B2U) (AG) (B1U) (B3G) (AG) (B1U) (B2U) (B3U) (AG) (B1G) (B3G) (B1G) (B3U) (AU) (B2G) (AU) (B2U) (B3G) (B2U) (B1U) (B1G) (B2G) (AG) (B3U) (AG) (AU) (B3G) (B2G) (B3U) (B2G) (B1U) (B2U) (AG) (B1U) (B3G) (B3U) (B1G) (B1G) (B2G) (AG) (B2U) (AU) (B1U) (B3U) (AU) (B2U) (B3G) (AG) (B1U) (AG) (B2U) (AG) (B2G) (B1U) (B3U) (B3G) (B1G) (AU) (B3U) (B1U) (B1G) (AG) (B2G) (B3G) (B2G) (AU) (B2U) (B3U) (B2G) (B3G) (B1G) (B2U) (AG) (B1U) (B2U) (AU) (B1U) (B3G) (AG) (B1U) (B2U) (AG) (B1U) (B3G) (AG) (AG) (B2U) (B1U) (B3G) (B3G) (B1U) (AG) (B1U) (B2U) (B1U) (B3G) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (AG) (B2U) (B3G) (B1U) (B2U) (B3G) (AG) (B1U) (B1U) (B2U) (B3G) (AG) (B2U) (B1U) (AG) (B1U) (AG) (B3G) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.55882 -10.55836 -10.54447 -10.54446 -10.54441 Alpha occ. eigenvalues -- -10.54439 -10.54374 -10.54373 -10.54355 -10.54354 Alpha occ. eigenvalues -- -10.54265 -10.54265 -0.98087 -0.95785 -0.88093 Alpha occ. eigenvalues -- -0.85373 -0.84302 -0.82033 -0.71470 -0.71070 Alpha occ. eigenvalues -- -0.67181 -0.66422 -0.61840 -0.57526 -0.55062 Alpha occ. eigenvalues -- -0.54006 -0.51040 -0.50048 -0.49942 -0.49387 Alpha occ. eigenvalues -- -0.47951 -0.46396 -0.43239 -0.42658 -0.42003 Alpha occ. eigenvalues -- -0.40117 -0.38944 -0.34655 -0.31458 -0.30804 Alpha occ. eigenvalues -- -0.27501 Alpha virt. eigenvalues -- -0.01796 0.00417 0.00908 0.01870 0.02110 Alpha virt. eigenvalues -- 0.03234 0.03314 0.03625 0.05330 0.05386 Alpha virt. eigenvalues -- 0.05485 0.06178 0.06625 0.07759 0.07968 Alpha virt. eigenvalues -- 0.08784 0.09451 0.09544 0.10306 0.11148 Alpha virt. eigenvalues -- 0.12484 0.12541 0.13829 0.13872 0.14301 Alpha virt. eigenvalues -- 0.14737 0.15564 0.16004 0.16162 0.16340 Alpha virt. eigenvalues -- 0.17801 0.17988 0.18040 0.18363 0.18813 Alpha virt. eigenvalues -- 0.19740 0.19749 0.20240 0.20905 0.21033 Alpha virt. eigenvalues -- 0.21702 0.21946 0.22309 0.22737 0.23469 Alpha virt. eigenvalues -- 0.23531 0.24231 0.24503 0.25779 0.26318 Alpha virt. eigenvalues -- 0.26900 0.27952 0.28403 0.28422 0.29279 Alpha virt. eigenvalues -- 0.29593 0.30932 0.30982 0.31708 0.33182 Alpha virt. eigenvalues -- 0.33860 0.34422 0.34598 0.35639 0.36764 Alpha virt. eigenvalues -- 0.37721 0.40609 0.42836 0.45092 0.45134 Alpha virt. eigenvalues -- 0.47595 0.50408 0.52304 0.53489 0.53555 Alpha virt. eigenvalues -- 0.54031 0.54212 0.55486 0.55983 0.56188 Alpha virt. eigenvalues -- 0.56475 0.56700 0.56998 0.57549 0.58286 Alpha virt. eigenvalues -- 0.58353 0.59347 0.60258 0.60322 0.61106 Alpha virt. eigenvalues -- 0.62716 0.64115 0.64300 0.64894 0.65229 Alpha virt. eigenvalues -- 0.66307 0.67696 0.67884 0.68086 0.69628 Alpha virt. eigenvalues -- 0.70350 0.70723 0.71718 0.72761 0.73141 Alpha virt. eigenvalues -- 0.73850 0.74167 0.74737 0.75219 0.77457 Alpha virt. eigenvalues -- 0.79924 0.80461 0.81210 0.81715 0.81806 Alpha virt. eigenvalues -- 0.83457 0.84150 0.84445 0.84553 0.85074 Alpha virt. eigenvalues -- 0.85228 0.85602 0.86284 0.87210 0.87859 Alpha virt. eigenvalues -- 0.88498 0.88515 0.89050 0.90109 0.91858 Alpha virt. eigenvalues -- 0.92066 0.93056 0.93547 0.94530 0.96599 Alpha virt. eigenvalues -- 0.99855 1.04584 1.07130 1.07987 1.09035 Alpha virt. eigenvalues -- 1.10040 1.13331 1.14788 1.15109 1.15828 Alpha virt. eigenvalues -- 1.18658 1.19176 1.20816 1.22731 1.23621 Alpha virt. eigenvalues -- 1.23630 1.24179 1.25843 1.27538 1.30962 Alpha virt. eigenvalues -- 1.32245 1.33401 1.34505 1.35587 1.35916 Alpha virt. eigenvalues -- 1.37263 1.37632 1.38527 1.38733 1.39373 Alpha virt. eigenvalues -- 1.41485 1.44292 1.44644 1.44674 1.49698 Alpha virt. eigenvalues -- 1.51528 1.51703 1.52224 1.54751 1.55455 Alpha virt. eigenvalues -- 1.57843 1.59198 1.60624 1.60937 1.63526 Alpha virt. eigenvalues -- 1.64622 1.66133 1.69194 1.70569 1.71321 Alpha virt. eigenvalues -- 1.73147 1.75231 1.75810 1.79063 1.81553 Alpha virt. eigenvalues -- 1.82920 1.83691 1.90168 1.92417 1.99226 Alpha virt. eigenvalues -- 2.01080 2.01988 2.05093 2.06313 2.11211 Alpha virt. eigenvalues -- 2.16967 2.25722 2.26420 2.28629 2.34774 Alpha virt. eigenvalues -- 2.35643 2.38302 2.39170 2.41313 2.42995 Alpha virt. eigenvalues -- 2.56145 2.62896 2.65071 2.67735 2.68271 Alpha virt. eigenvalues -- 2.70043 2.71479 2.71721 2.72480 2.74852 Alpha virt. eigenvalues -- 2.74937 2.77564 2.78680 2.79096 2.79808 Alpha virt. eigenvalues -- 2.80058 2.82655 2.83899 2.85220 2.88979 Alpha virt. eigenvalues -- 2.90156 2.90613 2.91052 2.91316 2.99366 Alpha virt. eigenvalues -- 3.00053 3.01419 3.01641 3.02452 3.03485 Alpha virt. eigenvalues -- 3.04158 3.09055 3.11875 3.14884 3.17135 Alpha virt. eigenvalues -- 3.17376 3.17709 3.19649 3.20155 3.20595 Alpha virt. eigenvalues -- 3.22596 3.23168 3.26318 3.27871 3.29450 Alpha virt. eigenvalues -- 3.29952 3.30776 3.30956 3.31025 3.31488 Alpha virt. eigenvalues -- 3.31914 3.34032 3.36460 3.37932 3.40914 Alpha virt. eigenvalues -- 3.42993 3.43916 3.49083 3.49689 3.49895 Alpha virt. eigenvalues -- 3.51766 3.52522 3.53203 3.56480 3.56982 Alpha virt. eigenvalues -- 3.57008 3.59290 3.60173 3.60368 3.60502 Alpha virt. eigenvalues -- 3.60639 3.61605 3.62599 3.64829 3.66124 Alpha virt. eigenvalues -- 3.66784 3.69105 3.73540 3.73708 3.75129 Alpha virt. eigenvalues -- 3.76883 3.76992 3.78393 3.78403 3.80855 Alpha virt. eigenvalues -- 3.81638 3.82081 3.84933 3.88279 3.90559 Alpha virt. eigenvalues -- 3.90686 3.91874 3.93110 3.94371 3.95031 Alpha virt. eigenvalues -- 3.95805 3.97238 3.99083 4.02292 4.03744 Alpha virt. eigenvalues -- 4.06125 4.12814 4.13667 4.17810 4.26858 Alpha virt. eigenvalues -- 4.41245 4.54511 4.54912 4.60872 4.63064 Alpha virt. eigenvalues -- 4.67654 4.78168 4.82924 4.84913 5.19725 Alpha virt. eigenvalues -- 5.30457 5.32013 23.70256 23.85358 24.02992 Alpha virt. eigenvalues -- 24.08605 24.10856 24.10975 24.13671 24.17938 Alpha virt. eigenvalues -- 24.19158 24.28696 24.31027 24.38107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.436460 0.614479 -0.008174 -0.211399 -0.123633 0.423414 2 C 0.614479 5.029958 0.614479 -0.042345 -0.250935 -0.042345 3 C -0.008174 0.614479 5.436460 0.423414 -0.123633 -0.211399 4 C -0.211399 -0.042345 0.423414 6.043145 0.420254 -0.693144 5 C -0.123633 -0.250935 -0.123633 0.420254 5.137508 0.420254 6 C 0.423414 -0.042345 -0.211399 -0.693144 0.420254 6.043145 7 H -0.056401 -0.000402 -0.001082 0.003330 -0.006634 0.374491 8 C -0.101117 -0.090172 -0.101117 -0.228282 0.538396 -0.228282 9 C -0.118254 0.002864 0.068010 0.828654 -0.228282 -0.636278 10 C -0.016679 -0.003176 0.099429 0.068010 -0.101117 -0.118254 11 C -0.003176 -0.002249 -0.003176 0.002864 -0.090172 0.002864 12 C 0.099429 -0.003176 -0.016679 -0.118254 -0.101117 0.068010 13 C 0.068010 0.002864 -0.118254 -0.636278 -0.228282 0.828654 14 H -0.005918 -0.001854 0.001146 0.004101 0.029345 -0.014249 15 H -0.000681 0.000040 -0.000040 0.000919 0.003434 -0.000513 16 H 0.000033 0.000014 0.000033 0.000546 0.002422 0.000546 17 H -0.000040 0.000040 -0.000681 -0.000513 0.003434 0.000919 18 H 0.001146 -0.001854 -0.005918 -0.014249 0.029345 0.004101 19 H -0.001082 -0.000402 -0.056401 0.374491 -0.006634 0.003330 20 H 0.004551 -0.023414 0.356432 -0.017932 0.022146 -0.000662 21 H -0.037516 0.376483 -0.037516 0.016679 0.004917 0.016679 22 H 0.356432 -0.023414 0.004551 -0.000662 0.022146 -0.017932 7 8 9 10 11 12 1 C -0.056401 -0.101117 -0.118254 -0.016679 -0.003176 0.099429 2 C -0.000402 -0.090172 0.002864 -0.003176 -0.002249 -0.003176 3 C -0.001082 -0.101117 0.068010 0.099429 -0.003176 -0.016679 4 C 0.003330 -0.228282 0.828654 0.068010 0.002864 -0.118254 5 C -0.006634 0.538396 -0.228282 -0.101117 -0.090172 -0.101117 6 C 0.374491 -0.228282 -0.636278 -0.118254 0.002864 0.068010 7 H 0.553257 0.029345 0.004101 0.001146 -0.001854 -0.005918 8 C 0.029345 5.137508 0.420254 -0.123633 -0.250935 -0.123633 9 C 0.004101 0.420254 6.043145 0.423414 -0.042345 -0.211399 10 C 0.001146 -0.123633 0.423414 5.436460 0.614479 -0.008174 11 C -0.001854 -0.250935 -0.042345 0.614479 5.029958 0.614479 12 C -0.005918 -0.123633 -0.211399 -0.008174 0.614479 5.436460 13 C -0.014249 0.420254 -0.693144 -0.211399 -0.042345 0.423414 14 H 0.003250 -0.006634 0.003330 -0.001082 -0.000402 -0.056401 15 H 0.000056 0.022146 -0.000662 0.004551 -0.023414 0.356432 16 H -0.000001 0.004917 0.016679 -0.037516 0.376483 -0.037516 17 H 0.000000 0.022146 -0.017932 0.356432 -0.023414 0.004551 18 H 0.000062 -0.006634 0.374491 -0.056401 -0.000402 -0.001082 19 H -0.000447 0.029345 -0.014249 -0.005918 -0.001854 0.001146 20 H 0.000085 0.003434 -0.000513 -0.000681 0.000040 -0.000040 21 H -0.000324 0.002422 0.000546 0.000033 0.000014 0.000033 22 H -0.005206 0.003434 0.000919 -0.000040 0.000040 -0.000681 13 14 15 16 17 18 1 C 0.068010 -0.005918 -0.000681 0.000033 -0.000040 0.001146 2 C 0.002864 -0.001854 0.000040 0.000014 0.000040 -0.001854 3 C -0.118254 0.001146 -0.000040 0.000033 -0.000681 -0.005918 4 C -0.636278 0.004101 0.000919 0.000546 -0.000513 -0.014249 5 C -0.228282 0.029345 0.003434 0.002422 0.003434 0.029345 6 C 0.828654 -0.014249 -0.000513 0.000546 0.000919 0.004101 7 H -0.014249 0.003250 0.000056 -0.000001 0.000000 0.000062 8 C 0.420254 -0.006634 0.022146 0.004917 0.022146 -0.006634 9 C -0.693144 0.003330 -0.000662 0.016679 -0.017932 0.374491 10 C -0.211399 -0.001082 0.004551 -0.037516 0.356432 -0.056401 11 C -0.042345 -0.000402 -0.023414 0.376483 -0.023414 -0.000402 12 C 0.423414 -0.056401 0.356432 -0.037516 0.004551 -0.001082 13 C 6.043145 0.374491 -0.017932 0.016679 -0.000662 0.003330 14 H 0.374491 0.553257 -0.005206 -0.000324 0.000085 -0.000447 15 H -0.017932 -0.005206 0.543885 -0.004667 -0.000301 0.000085 16 H 0.016679 -0.000324 -0.004667 0.542099 -0.004667 -0.000324 17 H -0.000662 0.000085 -0.000301 -0.004667 0.543885 -0.005206 18 H 0.003330 -0.000447 0.000085 -0.000324 -0.005206 0.553257 19 H 0.004101 0.000062 0.000000 -0.000001 0.000056 0.003250 20 H 0.000919 0.000000 0.000000 0.000000 0.000000 0.000056 21 H 0.000546 -0.000001 0.000000 0.000000 0.000000 -0.000001 22 H -0.000513 0.000056 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C -0.001082 0.004551 -0.037516 0.356432 2 C -0.000402 -0.023414 0.376483 -0.023414 3 C -0.056401 0.356432 -0.037516 0.004551 4 C 0.374491 -0.017932 0.016679 -0.000662 5 C -0.006634 0.022146 0.004917 0.022146 6 C 0.003330 -0.000662 0.016679 -0.017932 7 H -0.000447 0.000085 -0.000324 -0.005206 8 C 0.029345 0.003434 0.002422 0.003434 9 C -0.014249 -0.000513 0.000546 0.000919 10 C -0.005918 -0.000681 0.000033 -0.000040 11 C -0.001854 0.000040 0.000014 0.000040 12 C 0.001146 -0.000040 0.000033 -0.000681 13 C 0.004101 0.000919 0.000546 -0.000513 14 H 0.000062 0.000000 -0.000001 0.000056 15 H 0.000000 0.000000 0.000000 0.000000 16 H -0.000001 0.000000 0.000000 0.000000 17 H 0.000056 0.000000 0.000000 0.000000 18 H 0.003250 0.000056 -0.000001 0.000000 19 H 0.553257 -0.005206 -0.000324 0.000085 20 H -0.005206 0.543885 -0.004667 -0.000301 21 H -0.000324 -0.004667 0.542099 -0.004667 22 H 0.000085 -0.000301 -0.004667 0.543885 Mulliken charges: 1 1 C -0.319882 2 C -0.155479 3 C -0.319882 4 C -0.223348 5 C 0.626841 6 C -0.223348 7 H 0.123398 8 C 0.626841 9 C -0.223348 10 C -0.319882 11 C -0.155479 12 C -0.319882 13 C -0.223348 14 H 0.123398 15 H 0.121868 16 H 0.124566 17 H 0.121868 18 H 0.123398 19 H 0.123398 20 H 0.121868 21 H 0.124566 22 H 0.121868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.198013 2 C -0.030913 3 C -0.198013 4 C -0.099951 5 C 0.626841 6 C -0.099951 8 C 0.626841 9 C -0.099951 10 C -0.198013 11 C -0.030913 12 C -0.198013 13 C -0.099951 APT charges: 1 1 C -0.020190 2 C -0.086512 3 C -0.020190 4 C -0.113943 5 C 0.117969 6 C -0.113943 7 H 0.057778 8 C 0.117969 9 C -0.113943 10 C -0.020190 11 C -0.086512 12 C -0.020190 13 C -0.113943 14 H 0.057778 15 H 0.037755 16 H 0.045742 17 H 0.037755 18 H 0.057778 19 H 0.057778 20 H 0.037755 21 H 0.045742 22 H 0.037755 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017565 2 C -0.040770 3 C 0.017565 4 C -0.056165 5 C 0.117969 6 C -0.056165 8 C 0.117969 9 C -0.056165 10 C 0.017565 11 C -0.040770 12 C 0.017565 13 C -0.056165 Electronic spatial extent (au): = 2316.1458 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= -78.1064 YY= -61.5673 ZZ= -61.5232 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.0407 YY= 5.4983 ZZ= 5.5424 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7426 YYYY= -532.4376 ZZZZ= -2321.4710 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -126.5166 XXZZ= -507.0924 YYZZ= -476.5693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.010438285373D+02 E-N=-2.276211192210D+03 KE= 4.613871900673D+02 Symmetry AG KE= 1.472955123202D+02 Symmetry B1G KE= 2.152603792529D+00 Symmetry B2G KE= 4.244187002324D+00 Symmetry B3G KE= 7.886122294142D+01 Symmetry AU KE= 2.225947106798D+00 Symmetry B1U KE= 1.448666323405D+02 Symmetry B2U KE= 7.784516150644D+01 Symmetry B3U KE= 3.895923057156D+00 Exact polarizability: 74.361 0.000 137.609 0.000 0.000 205.573 Approx polarizability: 104.712 0.000 199.583 0.000 0.000 236.683 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -86.5660 -13.3276 -0.0008 -0.0007 -0.0006 12.0524 Low frequencies --- 31.0615 100.0683 198.5031 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 11.9502935 0.5854874 1.6649780 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 AU B3U B2U Frequencies -- -86.5660 100.0683 198.5031 Red. masses -- 3.2823 4.3521 4.1801 Frc consts -- 0.0145 0.0257 0.0970 IR Inten -- 0.0000 0.9373 0.2130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 0.00 0.10 0.00 0.00 0.00 0.08 -0.13 2 6 0.00 0.00 0.00 0.24 0.00 0.00 0.00 0.16 0.00 3 6 0.15 0.00 0.00 0.10 0.00 0.00 0.00 0.08 0.13 4 6 0.17 0.00 0.00 -0.13 0.00 0.00 0.00 -0.09 0.12 5 6 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 -0.16 0.00 6 6 -0.17 0.00 0.00 -0.13 0.00 0.00 0.00 -0.09 -0.12 7 1 -0.35 0.00 0.00 -0.21 0.00 0.00 0.00 -0.14 -0.19 8 6 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 -0.16 0.00 9 6 -0.17 0.00 0.00 -0.13 0.00 0.00 0.00 -0.09 -0.12 10 6 -0.15 0.00 0.00 0.10 0.00 0.00 0.00 0.08 -0.13 11 6 0.00 0.00 0.00 0.24 0.00 0.00 0.00 0.16 0.00 12 6 0.15 0.00 0.00 0.10 0.00 0.00 0.00 0.08 0.13 13 6 0.17 0.00 0.00 -0.13 0.00 0.00 0.00 -0.09 0.12 14 1 0.35 0.00 0.00 -0.21 0.00 0.00 0.00 -0.14 0.19 15 1 0.28 0.00 0.00 0.18 0.00 0.00 0.00 0.15 0.25 16 1 0.00 0.00 0.00 0.44 0.00 0.00 0.00 0.28 0.00 17 1 -0.28 0.00 0.00 0.18 0.00 0.00 0.00 0.15 -0.25 18 1 -0.35 0.00 0.00 -0.21 0.00 0.00 0.00 -0.14 -0.19 19 1 0.35 0.00 0.00 -0.21 0.00 0.00 0.00 -0.14 0.19 20 1 0.28 0.00 0.00 0.18 0.00 0.00 0.00 0.15 0.25 21 1 0.00 0.00 0.00 0.44 0.00 0.00 0.00 0.28 0.00 22 1 -0.28 0.00 0.00 0.18 0.00 0.00 0.00 0.15 -0.25 4 5 6 B2G AG AU Frequencies -- 225.7879 341.8614 392.1491 Red. masses -- 3.6994 6.7419 2.6657 Frc consts -- 0.1111 0.4642 0.2415 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 -0.03 0.22 0.15 0.00 0.00 2 6 -0.18 0.00 0.00 0.00 0.00 0.28 0.00 0.00 0.00 3 6 0.02 0.00 0.00 0.00 0.03 0.22 -0.15 0.00 0.00 4 6 0.20 0.00 0.00 0.00 0.04 0.19 0.12 0.00 0.00 5 6 0.11 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 6 6 0.20 0.00 0.00 0.00 -0.04 0.19 -0.12 0.00 0.00 7 1 0.32 0.00 0.00 0.00 -0.01 0.22 -0.34 0.00 0.00 8 6 -0.11 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 9 6 -0.20 0.00 0.00 0.00 0.04 -0.19 -0.12 0.00 0.00 10 6 -0.02 0.00 0.00 0.00 0.03 -0.22 0.15 0.00 0.00 11 6 0.18 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 0.00 12 6 -0.02 0.00 0.00 0.00 -0.03 -0.22 -0.15 0.00 0.00 13 6 -0.20 0.00 0.00 0.00 -0.04 -0.19 0.12 0.00 0.00 14 1 -0.32 0.00 0.00 0.00 -0.01 -0.22 0.34 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 -0.18 -0.31 0.00 0.00 16 1 0.41 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.01 -0.18 0.31 0.00 0.00 18 1 -0.32 0.00 0.00 0.00 0.01 -0.22 -0.34 0.00 0.00 19 1 0.32 0.00 0.00 0.00 0.01 0.22 0.34 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.18 -0.31 0.00 0.00 21 1 -0.41 0.00 0.00 0.00 0.00 0.28 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.18 0.31 0.00 0.00 7 8 9 B3G B1G B3U Frequencies -- 412.3712 415.1641 448.7132 Red. masses -- 4.3308 2.8540 3.2926 Frc consts -- 0.4339 0.2898 0.3906 IR Inten -- 0.0000 0.0000 7.0994 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.11 0.15 0.00 0.00 -0.10 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.16 0.00 0.00 3 6 0.00 0.02 -0.11 -0.15 0.00 0.00 -0.10 0.00 0.00 4 6 0.00 0.19 -0.09 0.14 0.00 0.00 -0.06 0.00 0.00 5 6 0.00 0.19 0.00 0.00 0.00 0.00 0.22 0.00 0.00 6 6 0.00 0.19 0.09 -0.14 0.00 0.00 -0.06 0.00 0.00 7 1 0.00 0.26 0.21 -0.32 0.00 0.00 -0.25 0.00 0.00 8 6 0.00 -0.19 0.00 0.00 0.00 0.00 0.22 0.00 0.00 9 6 0.00 -0.19 -0.09 0.14 0.00 0.00 -0.06 0.00 0.00 10 6 0.00 -0.02 -0.11 -0.15 0.00 0.00 -0.10 0.00 0.00 11 6 0.00 0.05 0.00 0.00 0.00 0.00 0.16 0.00 0.00 12 6 0.00 -0.02 0.11 0.15 0.00 0.00 -0.10 0.00 0.00 13 6 0.00 -0.19 0.09 -0.14 0.00 0.00 -0.06 0.00 0.00 14 1 0.00 -0.26 0.21 -0.32 0.00 0.00 -0.25 0.00 0.00 15 1 0.00 0.04 0.22 0.32 0.00 0.00 -0.29 0.00 0.00 16 1 0.00 0.16 0.00 0.00 0.00 0.00 0.32 0.00 0.00 17 1 0.00 0.04 -0.22 -0.32 0.00 0.00 -0.29 0.00 0.00 18 1 0.00 -0.26 -0.21 0.32 0.00 0.00 -0.25 0.00 0.00 19 1 0.00 0.26 -0.21 0.32 0.00 0.00 -0.25 0.00 0.00 20 1 0.00 -0.04 -0.22 -0.32 0.00 0.00 -0.29 0.00 0.00 21 1 0.00 -0.16 0.00 0.00 0.00 0.00 0.32 0.00 0.00 22 1 0.00 -0.04 0.22 0.32 0.00 0.00 -0.29 0.00 0.00 10 11 12 B2G B1U B3G Frequencies -- 553.5284 622.6814 625.8131 Red. masses -- 2.4458 6.8207 6.4570 Frc consts -- 0.4415 1.5582 1.4899 IR Inten -- 0.0000 8.4706 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.17 -0.02 0.00 0.18 0.18 2 6 0.11 0.00 0.00 0.00 0.00 -0.27 0.00 0.10 0.00 3 6 -0.08 0.00 0.00 0.00 -0.17 -0.02 0.00 0.18 -0.18 4 6 0.04 0.00 0.00 0.00 -0.17 0.02 0.00 -0.14 -0.17 5 6 0.19 0.00 0.00 0.00 0.00 0.27 0.00 -0.10 0.00 6 6 0.04 0.00 0.00 0.00 0.17 0.02 0.00 -0.14 0.17 7 1 -0.26 0.00 0.00 0.00 0.06 -0.19 0.00 -0.20 0.07 8 6 -0.19 0.00 0.00 0.00 0.00 0.27 0.00 0.10 0.00 9 6 -0.04 0.00 0.00 0.00 0.17 0.02 0.00 0.14 -0.17 10 6 0.08 0.00 0.00 0.00 0.17 -0.02 0.00 -0.18 -0.18 11 6 -0.11 0.00 0.00 0.00 0.00 -0.27 0.00 -0.10 0.00 12 6 0.08 0.00 0.00 0.00 -0.17 -0.02 0.00 -0.18 0.18 13 6 -0.04 0.00 0.00 0.00 -0.17 0.02 0.00 0.14 0.17 14 1 0.26 0.00 0.00 0.00 -0.06 -0.19 0.00 0.20 0.07 15 1 0.38 0.00 0.00 0.00 -0.05 0.20 0.00 -0.23 0.08 16 1 -0.07 0.00 0.00 0.00 0.00 -0.27 0.00 0.21 0.00 17 1 0.38 0.00 0.00 0.00 0.05 0.20 0.00 -0.23 -0.08 18 1 0.26 0.00 0.00 0.00 0.06 -0.19 0.00 0.20 -0.07 19 1 -0.26 0.00 0.00 0.00 -0.06 -0.19 0.00 -0.20 -0.07 20 1 -0.38 0.00 0.00 0.00 -0.05 0.20 0.00 0.23 -0.08 21 1 0.07 0.00 0.00 0.00 0.00 -0.27 0.00 -0.21 0.00 22 1 -0.38 0.00 0.00 0.00 0.05 0.20 0.00 0.23 0.08 13 14 15 B2U B2G B3U Frequencies -- 643.5486 680.5734 719.4020 Red. masses -- 6.2787 1.6592 1.7596 Frc consts -- 1.5321 0.4528 0.5366 IR Inten -- 0.0335 0.0000 76.9023 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.18 -0.10 0.00 0.00 0.10 0.00 0.00 2 6 0.00 0.09 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 3 6 0.00 0.16 -0.18 -0.10 0.00 0.00 0.10 0.00 0.00 4 6 0.00 -0.15 -0.16 0.04 0.00 0.00 -0.05 0.00 0.00 5 6 0.00 -0.10 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 6 6 0.00 -0.15 0.16 0.04 0.00 0.00 -0.05 0.00 0.00 7 1 0.00 -0.22 0.03 0.38 0.00 0.00 -0.36 0.00 0.00 8 6 0.00 -0.10 0.00 0.04 0.00 0.00 0.07 0.00 0.00 9 6 0.00 -0.15 0.16 -0.04 0.00 0.00 -0.05 0.00 0.00 10 6 0.00 0.16 0.18 0.10 0.00 0.00 0.10 0.00 0.00 11 6 0.00 0.09 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 12 6 0.00 0.16 -0.18 0.10 0.00 0.00 0.10 0.00 0.00 13 6 0.00 -0.15 -0.16 -0.04 0.00 0.00 -0.05 0.00 0.00 14 1 0.00 -0.22 -0.03 -0.38 0.00 0.00 -0.36 0.00 0.00 15 1 0.00 0.22 -0.08 -0.07 0.00 0.00 -0.11 0.00 0.00 16 1 0.00 -0.22 0.00 -0.41 0.00 0.00 -0.42 0.00 0.00 17 1 0.00 0.22 0.08 -0.07 0.00 0.00 -0.11 0.00 0.00 18 1 0.00 -0.22 0.03 -0.38 0.00 0.00 -0.36 0.00 0.00 19 1 0.00 -0.22 -0.03 0.38 0.00 0.00 -0.36 0.00 0.00 20 1 0.00 0.22 -0.08 0.07 0.00 0.00 -0.11 0.00 0.00 21 1 0.00 -0.22 0.00 0.41 0.00 0.00 -0.42 0.00 0.00 22 1 0.00 0.22 0.08 0.07 0.00 0.00 -0.11 0.00 0.00 16 17 18 B3U AG B2G Frequencies -- 754.1545 760.5913 808.9752 Red. masses -- 1.7746 5.6322 1.9652 Frc consts -- 0.5947 1.9197 0.7578 IR Inten -- 93.6493 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 -0.19 -0.09 0.01 0.00 0.00 2 6 0.09 0.00 0.00 0.00 0.00 0.19 0.09 0.00 0.00 3 6 -0.02 0.00 0.00 0.00 0.19 -0.09 0.01 0.00 0.00 4 6 0.08 0.00 0.00 0.00 0.17 -0.08 0.05 0.00 0.00 5 6 -0.11 0.00 0.00 0.00 0.00 -0.12 -0.17 0.00 0.00 6 6 0.08 0.00 0.00 0.00 -0.17 -0.08 0.05 0.00 0.00 7 1 -0.10 0.00 0.00 0.00 -0.11 0.04 0.05 0.00 0.00 8 6 -0.11 0.00 0.00 0.00 0.00 0.12 0.17 0.00 0.00 9 6 0.08 0.00 0.00 0.00 0.17 0.08 -0.05 0.00 0.00 10 6 -0.02 0.00 0.00 0.00 0.19 0.09 -0.01 0.00 0.00 11 6 0.09 0.00 0.00 0.00 0.00 -0.19 -0.09 0.00 0.00 12 6 -0.02 0.00 0.00 0.00 -0.19 0.09 -0.01 0.00 0.00 13 6 0.08 0.00 0.00 0.00 -0.17 0.08 -0.05 0.00 0.00 14 1 -0.10 0.00 0.00 0.00 -0.11 -0.04 -0.05 0.00 0.00 15 1 -0.42 0.00 0.00 0.00 -0.06 0.33 0.38 0.00 0.00 16 1 -0.30 0.00 0.00 0.00 0.00 -0.19 0.41 0.00 0.00 17 1 -0.42 0.00 0.00 0.00 0.06 0.33 0.38 0.00 0.00 18 1 -0.10 0.00 0.00 0.00 0.11 -0.04 -0.05 0.00 0.00 19 1 -0.10 0.00 0.00 0.00 0.11 0.04 0.05 0.00 0.00 20 1 -0.42 0.00 0.00 0.00 0.06 -0.33 -0.38 0.00 0.00 21 1 -0.30 0.00 0.00 0.00 0.00 0.19 -0.41 0.00 0.00 22 1 -0.42 0.00 0.00 0.00 -0.06 -0.33 -0.38 0.00 0.00 19 20 21 AU B1G B2G Frequencies -- 829.0220 859.5029 932.6987 Red. masses -- 1.3196 1.2529 1.6915 Frc consts -- 0.5344 0.5453 0.8670 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 3 6 -0.04 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 4 6 -0.08 0.00 0.00 0.06 0.00 0.00 0.09 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 6 6 0.08 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 7 1 -0.39 0.00 0.00 0.37 0.00 0.00 -0.39 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 9 6 0.08 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 10 6 0.04 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 12 6 -0.04 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 13 6 -0.08 0.00 0.00 -0.06 0.00 0.00 -0.09 0.00 0.00 14 1 0.39 0.00 0.00 0.37 0.00 0.00 0.39 0.00 0.00 15 1 0.30 0.00 0.00 0.33 0.00 0.00 -0.07 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 17 1 -0.30 0.00 0.00 -0.33 0.00 0.00 -0.07 0.00 0.00 18 1 -0.39 0.00 0.00 -0.37 0.00 0.00 0.39 0.00 0.00 19 1 0.39 0.00 0.00 -0.37 0.00 0.00 -0.39 0.00 0.00 20 1 0.30 0.00 0.00 -0.33 0.00 0.00 0.07 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.00 0.00 22 1 -0.30 0.00 0.00 0.33 0.00 0.00 0.07 0.00 0.00 22 23 24 B3U AU B1G Frequencies -- 933.4394 982.2556 994.3800 Red. masses -- 1.3596 1.4014 1.3780 Frc consts -- 0.6980 0.7966 0.8028 IR Inten -- 1.6859 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 2 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 4 6 0.07 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 5 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.07 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 7 1 -0.39 0.00 0.00 0.27 0.00 0.00 0.33 0.00 0.00 8 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.07 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 10 6 -0.01 0.00 0.00 0.08 0.00 0.00 -0.07 0.00 0.00 11 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 -0.08 0.00 0.00 0.07 0.00 0.00 13 6 0.07 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 14 1 -0.39 0.00 0.00 -0.27 0.00 0.00 0.33 0.00 0.00 15 1 0.06 0.00 0.00 0.41 0.00 0.00 -0.37 0.00 0.00 16 1 0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.06 0.00 0.00 -0.41 0.00 0.00 0.37 0.00 0.00 18 1 -0.39 0.00 0.00 0.27 0.00 0.00 -0.33 0.00 0.00 19 1 -0.39 0.00 0.00 -0.27 0.00 0.00 -0.33 0.00 0.00 20 1 0.06 0.00 0.00 0.41 0.00 0.00 0.37 0.00 0.00 21 1 0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.06 0.00 0.00 -0.41 0.00 0.00 -0.37 0.00 0.00 25 26 27 B2G B3U B1U Frequencies -- 1012.1606 1015.5522 1019.1554 Red. masses -- 1.3313 1.3047 6.1003 Frc consts -- 0.8035 0.7928 3.7332 IR Inten -- 0.0000 0.0183 1.2704 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.06 0.00 0.00 0.00 -0.12 -0.05 2 6 -0.08 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.22 3 6 0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.12 -0.05 4 6 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.24 -0.11 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 6 6 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.24 -0.11 7 1 0.13 0.00 0.00 0.17 0.00 0.00 0.00 0.29 -0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 9 6 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.24 -0.11 10 6 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 -0.12 -0.05 11 6 0.08 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.22 12 6 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.12 -0.05 13 6 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.24 -0.11 14 1 -0.13 0.00 0.00 0.17 0.00 0.00 0.00 -0.29 -0.02 15 1 0.36 0.00 0.00 -0.36 0.00 0.00 0.00 0.15 0.00 16 1 -0.44 0.00 0.00 0.41 0.00 0.00 0.00 0.00 0.23 17 1 0.36 0.00 0.00 -0.36 0.00 0.00 0.00 -0.15 0.00 18 1 -0.13 0.00 0.00 0.17 0.00 0.00 0.00 0.29 -0.02 19 1 0.13 0.00 0.00 0.17 0.00 0.00 0.00 -0.29 -0.02 20 1 -0.36 0.00 0.00 -0.36 0.00 0.00 0.00 0.15 0.00 21 1 0.44 0.00 0.00 0.41 0.00 0.00 0.00 0.00 0.23 22 1 -0.36 0.00 0.00 -0.36 0.00 0.00 0.00 -0.15 0.00 28 29 30 AG B1U B1U Frequencies -- 1026.8356 1037.2995 1073.4589 Red. masses -- 5.1801 7.0192 1.6927 Frc consts -- 3.2180 4.4499 1.1492 IR Inten -- 0.0000 4.0103 7.1885 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.03 0.00 -0.23 -0.14 0.00 0.06 -0.02 2 6 0.00 0.00 -0.19 0.00 0.00 -0.12 0.00 0.00 0.11 3 6 0.00 -0.08 0.03 0.00 0.23 -0.14 0.00 -0.06 -0.02 4 6 0.00 0.24 0.10 0.00 0.11 0.06 0.00 0.03 -0.03 5 6 0.00 0.00 -0.01 0.00 0.00 0.30 0.00 0.00 0.09 6 6 0.00 -0.24 0.10 0.00 -0.11 0.06 0.00 -0.03 -0.03 7 1 0.00 -0.33 -0.05 0.00 -0.15 0.02 0.00 -0.18 -0.30 8 6 0.00 0.00 0.01 0.00 0.00 0.30 0.00 0.00 0.09 9 6 0.00 0.24 -0.10 0.00 -0.11 0.06 0.00 -0.03 -0.03 10 6 0.00 -0.08 -0.03 0.00 -0.23 -0.14 0.00 0.06 -0.02 11 6 0.00 0.00 0.19 0.00 0.00 -0.12 0.00 0.00 0.11 12 6 0.00 0.08 -0.03 0.00 0.23 -0.14 0.00 -0.06 -0.02 13 6 0.00 -0.24 -0.10 0.00 0.11 0.06 0.00 0.03 -0.03 14 1 0.00 -0.33 0.05 0.00 0.15 0.02 0.00 0.18 -0.30 15 1 0.00 0.13 0.07 0.00 0.23 -0.17 0.00 -0.19 -0.26 16 1 0.00 0.00 0.20 0.00 0.00 -0.13 0.00 0.00 0.11 17 1 0.00 -0.13 0.07 0.00 -0.23 -0.17 0.00 0.19 -0.26 18 1 0.00 0.33 0.05 0.00 -0.15 0.02 0.00 -0.18 -0.30 19 1 0.00 0.33 -0.05 0.00 0.15 0.02 0.00 0.18 -0.30 20 1 0.00 -0.13 -0.07 0.00 0.23 -0.17 0.00 -0.19 -0.26 21 1 0.00 0.00 -0.20 0.00 0.00 -0.13 0.00 0.00 0.11 22 1 0.00 0.13 -0.07 0.00 -0.23 -0.17 0.00 0.19 -0.26 31 32 33 AG B3G B2U Frequencies -- 1083.1728 1114.4644 1138.3927 Red. masses -- 2.3242 1.4367 1.7476 Frc consts -- 1.6066 1.0513 1.3344 IR Inten -- 0.0000 0.0000 8.1308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 -0.01 0.00 -0.03 -0.04 0.00 -0.06 -0.02 2 6 0.00 0.00 -0.14 0.00 0.05 0.00 0.00 0.08 0.00 3 6 0.00 0.13 -0.01 0.00 -0.03 0.04 0.00 -0.06 0.02 4 6 0.00 0.00 0.05 0.00 -0.02 -0.07 0.00 -0.05 -0.07 5 6 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.07 0.00 6 6 0.00 0.00 0.05 0.00 -0.02 0.07 0.00 -0.05 0.07 7 1 0.00 0.08 0.19 0.00 0.12 0.35 0.00 0.02 0.19 8 6 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.07 0.00 9 6 0.00 0.00 -0.05 0.00 0.02 -0.07 0.00 -0.05 0.07 10 6 0.00 0.13 0.01 0.00 0.03 0.04 0.00 -0.06 -0.02 11 6 0.00 0.00 0.14 0.00 -0.05 0.00 0.00 0.08 0.00 12 6 0.00 -0.13 0.01 0.00 0.03 -0.04 0.00 -0.06 0.02 13 6 0.00 0.00 -0.05 0.00 0.02 0.07 0.00 -0.05 -0.07 14 1 0.00 0.08 -0.19 0.00 -0.12 0.35 0.00 0.02 -0.19 15 1 0.00 -0.30 -0.27 0.00 -0.04 -0.18 0.00 -0.01 0.12 16 1 0.00 0.00 0.15 0.00 -0.38 0.00 0.00 0.60 0.00 17 1 0.00 0.30 -0.27 0.00 -0.04 0.18 0.00 -0.01 -0.12 18 1 0.00 -0.08 -0.19 0.00 -0.12 -0.35 0.00 0.02 0.19 19 1 0.00 -0.08 0.19 0.00 0.12 -0.35 0.00 0.02 -0.19 20 1 0.00 0.30 0.27 0.00 0.04 0.18 0.00 -0.01 0.12 21 1 0.00 0.00 -0.15 0.00 0.38 0.00 0.00 0.60 0.00 22 1 0.00 -0.30 0.27 0.00 0.04 -0.18 0.00 -0.01 -0.12 34 35 36 B3G B2U B1U Frequencies -- 1179.5713 1193.0075 1208.5031 Red. masses -- 1.1593 1.1500 1.1193 Frc consts -- 0.9504 0.9644 0.9631 IR Inten -- 0.0000 0.2467 1.2159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.04 0.00 0.00 0.04 0.00 0.02 -0.03 2 6 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.04 0.00 0.00 -0.04 0.00 -0.02 -0.03 4 6 0.00 0.01 -0.01 0.00 0.00 0.03 0.00 -0.01 0.03 5 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 6 6 0.00 0.01 0.01 0.00 0.00 -0.03 0.00 0.01 0.03 7 1 0.00 0.06 0.09 0.00 -0.06 -0.15 0.00 0.16 0.30 8 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 9 6 0.00 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.01 0.03 10 6 0.00 -0.02 0.04 0.00 0.00 0.04 0.00 0.02 -0.03 11 6 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 -0.04 0.00 0.00 -0.04 0.00 -0.02 -0.03 13 6 0.00 -0.01 0.01 0.00 0.00 0.03 0.00 -0.01 0.03 14 1 0.00 -0.06 0.09 0.00 -0.06 0.15 0.00 -0.16 0.30 15 1 0.00 -0.16 -0.29 0.00 -0.18 -0.36 0.00 -0.18 -0.31 16 1 0.00 0.50 0.00 0.00 0.33 0.00 0.00 0.00 0.00 17 1 0.00 -0.16 0.29 0.00 -0.18 0.36 0.00 0.18 -0.31 18 1 0.00 -0.06 -0.09 0.00 -0.06 -0.15 0.00 0.16 0.30 19 1 0.00 0.06 -0.09 0.00 -0.06 0.15 0.00 -0.16 0.30 20 1 0.00 0.16 0.29 0.00 -0.18 -0.36 0.00 -0.18 -0.31 21 1 0.00 -0.50 0.00 0.00 0.33 0.00 0.00 0.00 0.00 22 1 0.00 0.16 -0.29 0.00 -0.18 0.36 0.00 0.18 -0.31 37 38 39 AG B2U AG Frequencies -- 1256.2115 1304.3160 1312.8991 Red. masses -- 1.2279 3.6438 3.0478 Frc consts -- 1.1417 3.6524 3.0952 IR Inten -- 0.0000 0.7476 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.00 -0.06 0.08 0.00 -0.06 -0.05 2 6 0.00 0.00 -0.02 0.00 0.09 0.00 0.00 0.00 0.02 3 6 0.00 0.01 -0.03 0.00 -0.06 -0.08 0.00 0.06 -0.05 4 6 0.00 -0.02 0.06 0.00 -0.08 0.10 0.00 -0.01 0.03 5 6 0.00 0.00 0.02 0.00 0.24 0.00 0.00 0.00 0.28 6 6 0.00 0.02 0.06 0.00 -0.08 -0.10 0.00 0.01 0.03 7 1 0.00 0.15 0.29 0.00 -0.19 -0.29 0.00 -0.21 -0.36 8 6 0.00 0.00 -0.02 0.00 0.24 0.00 0.00 0.00 -0.28 9 6 0.00 -0.02 -0.06 0.00 -0.08 -0.10 0.00 -0.01 -0.03 10 6 0.00 0.01 0.03 0.00 -0.06 0.08 0.00 0.06 0.05 11 6 0.00 0.00 0.02 0.00 0.09 0.00 0.00 0.00 -0.02 12 6 0.00 -0.01 0.03 0.00 -0.06 -0.08 0.00 -0.06 0.05 13 6 0.00 0.02 -0.06 0.00 -0.08 0.10 0.00 0.01 -0.03 14 1 0.00 0.15 -0.29 0.00 -0.19 0.29 0.00 -0.21 0.36 15 1 0.00 0.16 0.33 0.00 0.08 0.17 0.00 0.00 0.17 16 1 0.00 0.00 0.03 0.00 -0.27 0.00 0.00 0.00 -0.01 17 1 0.00 -0.16 0.33 0.00 0.08 -0.17 0.00 0.00 0.17 18 1 0.00 -0.15 -0.29 0.00 -0.19 -0.29 0.00 0.21 0.36 19 1 0.00 -0.15 0.29 0.00 -0.19 0.29 0.00 0.21 -0.36 20 1 0.00 -0.16 -0.33 0.00 0.08 0.17 0.00 0.00 -0.17 21 1 0.00 0.00 -0.03 0.00 -0.27 0.00 0.00 0.00 0.01 22 1 0.00 0.16 -0.33 0.00 0.08 -0.17 0.00 0.00 -0.17 40 41 42 B3G B3G B2U Frequencies -- 1321.0139 1359.7873 1396.8006 Red. masses -- 5.5369 1.3218 1.4497 Frc consts -- 5.6929 1.4399 1.6665 IR Inten -- 0.0000 0.0000 2.3516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.15 0.00 -0.02 0.02 0.00 -0.01 0.03 2 6 0.00 -0.17 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 3 6 0.00 0.09 0.15 0.00 -0.02 -0.02 0.00 -0.01 -0.03 4 6 0.00 0.09 -0.15 0.00 0.01 -0.05 0.00 -0.03 0.06 5 6 0.00 -0.23 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 6 6 0.00 0.09 0.15 0.00 0.01 0.05 0.00 -0.03 -0.06 7 1 0.00 -0.06 -0.13 0.00 -0.19 -0.32 0.00 0.23 0.39 8 6 0.00 0.23 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 9 6 0.00 -0.09 -0.15 0.00 -0.01 -0.05 0.00 -0.03 -0.06 10 6 0.00 -0.09 0.15 0.00 0.02 -0.02 0.00 -0.01 0.03 11 6 0.00 0.17 0.00 0.00 0.04 0.00 0.00 0.09 0.00 12 6 0.00 -0.09 -0.15 0.00 0.02 0.02 0.00 -0.01 -0.03 13 6 0.00 -0.09 0.15 0.00 -0.01 0.05 0.00 -0.03 0.06 14 1 0.00 0.06 -0.13 0.00 0.19 -0.32 0.00 0.23 -0.39 15 1 0.00 0.14 0.26 0.00 -0.13 -0.26 0.00 -0.06 -0.10 16 1 0.00 -0.28 0.00 0.00 -0.23 0.00 0.00 -0.21 0.00 17 1 0.00 0.14 -0.26 0.00 -0.13 0.26 0.00 -0.06 0.10 18 1 0.00 0.06 0.13 0.00 0.19 0.32 0.00 0.23 0.39 19 1 0.00 -0.06 0.13 0.00 -0.19 0.32 0.00 0.23 -0.39 20 1 0.00 -0.14 -0.26 0.00 0.13 0.26 0.00 -0.06 -0.10 21 1 0.00 0.28 0.00 0.00 0.23 0.00 0.00 -0.21 0.00 22 1 0.00 -0.14 0.26 0.00 0.13 -0.26 0.00 -0.06 0.10 43 44 45 B2U B3G B1U Frequencies -- 1476.2487 1513.4636 1533.0557 Red. masses -- 2.1576 2.4974 2.1409 Frc consts -- 2.7704 3.3704 2.9645 IR Inten -- 8.6191 0.0000 44.1915 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.12 0.00 0.02 0.10 0.00 -0.08 0.07 2 6 0.00 0.06 0.00 0.00 -0.12 0.00 0.00 0.00 -0.07 3 6 0.00 0.02 0.12 0.00 0.02 -0.10 0.00 0.08 0.07 4 6 0.00 -0.04 -0.06 0.00 0.04 0.08 0.00 -0.07 0.07 5 6 0.00 0.08 0.00 0.00 -0.13 0.00 0.00 0.00 -0.08 6 6 0.00 -0.04 0.06 0.00 0.04 -0.08 0.00 0.07 0.07 7 1 0.00 -0.10 -0.02 0.00 0.16 0.11 0.00 -0.12 -0.31 8 6 0.00 0.08 0.00 0.00 0.13 0.00 0.00 0.00 -0.08 9 6 0.00 -0.04 0.06 0.00 -0.04 0.08 0.00 0.07 0.07 10 6 0.00 0.02 -0.12 0.00 -0.02 -0.10 0.00 -0.08 0.07 11 6 0.00 0.06 0.00 0.00 0.12 0.00 0.00 0.00 -0.07 12 6 0.00 0.02 0.12 0.00 -0.02 0.10 0.00 0.08 0.07 13 6 0.00 -0.04 -0.06 0.00 -0.04 -0.08 0.00 -0.07 0.07 14 1 0.00 -0.10 0.02 0.00 -0.16 0.11 0.00 0.12 -0.31 15 1 0.00 -0.22 -0.28 0.00 -0.20 -0.19 0.00 -0.12 -0.31 16 1 0.00 -0.42 0.00 0.00 -0.46 0.00 0.00 0.00 -0.09 17 1 0.00 -0.22 0.28 0.00 -0.20 0.19 0.00 0.12 -0.31 18 1 0.00 -0.10 -0.02 0.00 -0.16 -0.11 0.00 -0.12 -0.31 19 1 0.00 -0.10 0.02 0.00 0.16 -0.11 0.00 0.12 -0.31 20 1 0.00 -0.22 -0.28 0.00 0.20 0.19 0.00 -0.12 -0.31 21 1 0.00 -0.42 0.00 0.00 0.46 0.00 0.00 0.00 -0.09 22 1 0.00 -0.22 0.28 0.00 0.20 -0.19 0.00 0.12 -0.31 46 47 48 AG B2U B3G Frequencies -- 1576.8883 1652.2405 1667.9064 Red. masses -- 2.2922 4.6473 6.4607 Frc consts -- 3.3583 7.4748 10.5894 IR Inten -- 0.0000 5.0259 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.09 0.00 -0.14 0.04 0.00 -0.16 0.07 2 6 0.00 0.00 -0.07 0.00 0.25 0.00 0.00 0.27 0.00 3 6 0.00 0.07 0.09 0.00 -0.14 -0.04 0.00 -0.16 -0.07 4 6 0.00 -0.07 0.03 0.00 0.11 -0.08 0.00 0.14 -0.06 5 6 0.00 0.00 -0.12 0.00 -0.15 0.00 0.00 -0.26 0.00 6 6 0.00 0.07 0.03 0.00 0.11 0.08 0.00 0.14 0.06 7 1 0.00 -0.13 -0.33 0.00 -0.08 -0.27 0.00 0.02 -0.19 8 6 0.00 0.00 0.12 0.00 -0.15 0.00 0.00 0.26 0.00 9 6 0.00 -0.07 -0.03 0.00 0.11 0.08 0.00 -0.14 -0.06 10 6 0.00 0.07 -0.09 0.00 -0.14 0.04 0.00 0.16 -0.07 11 6 0.00 0.00 0.07 0.00 0.25 0.00 0.00 -0.27 0.00 12 6 0.00 -0.07 -0.09 0.00 -0.14 -0.04 0.00 0.16 0.07 13 6 0.00 0.07 -0.03 0.00 0.11 -0.08 0.00 -0.14 0.06 14 1 0.00 -0.13 0.33 0.00 -0.08 0.27 0.00 -0.02 -0.19 15 1 0.00 0.12 0.27 0.00 -0.06 0.15 0.00 0.03 -0.19 16 1 0.00 0.00 0.09 0.00 -0.35 0.00 0.00 0.32 0.00 17 1 0.00 -0.12 0.27 0.00 -0.06 -0.15 0.00 0.03 0.19 18 1 0.00 0.13 0.33 0.00 -0.08 -0.27 0.00 -0.02 0.19 19 1 0.00 0.13 -0.33 0.00 -0.08 0.27 0.00 0.02 0.19 20 1 0.00 -0.12 -0.27 0.00 -0.06 0.15 0.00 -0.03 0.19 21 1 0.00 0.00 -0.09 0.00 -0.35 0.00 0.00 -0.32 0.00 22 1 0.00 0.12 -0.27 0.00 -0.06 -0.15 0.00 -0.03 -0.19 49 50 51 AG B1U B1U Frequencies -- 1679.7493 1682.6595 3178.9382 Red. masses -- 5.4428 5.9771 1.0859 Frc consts -- 9.0482 9.9709 6.4653 IR Inten -- 0.0000 18.6710 4.7359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.19 0.00 -0.06 0.21 0.00 -0.03 -0.02 2 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 0.03 3 6 0.00 -0.05 -0.19 0.00 0.06 0.21 0.00 0.03 -0.02 4 6 0.00 -0.06 0.20 0.00 0.06 -0.22 0.00 -0.01 -0.01 5 6 0.00 0.00 -0.17 0.00 0.00 0.12 0.00 0.00 0.00 6 6 0.00 0.06 0.20 0.00 -0.06 -0.22 0.00 0.01 -0.01 7 1 0.00 -0.19 -0.24 0.00 0.17 0.19 0.00 -0.15 0.08 8 6 0.00 0.00 0.17 0.00 0.00 0.12 0.00 0.00 0.00 9 6 0.00 -0.06 -0.20 0.00 -0.06 -0.22 0.00 0.01 -0.01 10 6 0.00 -0.05 0.19 0.00 -0.06 0.21 0.00 -0.03 -0.02 11 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.03 12 6 0.00 0.05 0.19 0.00 0.06 0.21 0.00 0.03 -0.02 13 6 0.00 0.06 -0.20 0.00 0.06 -0.22 0.00 -0.01 -0.01 14 1 0.00 -0.19 0.24 0.00 -0.17 0.19 0.00 0.15 0.08 15 1 0.00 -0.16 -0.16 0.00 -0.17 -0.18 0.00 -0.35 0.20 16 1 0.00 0.00 -0.11 0.00 0.00 -0.13 0.00 0.00 -0.35 17 1 0.00 0.16 -0.16 0.00 0.17 -0.18 0.00 0.35 0.20 18 1 0.00 0.19 0.24 0.00 0.17 0.19 0.00 -0.15 0.08 19 1 0.00 0.19 -0.24 0.00 -0.17 0.19 0.00 0.15 0.08 20 1 0.00 0.16 0.16 0.00 -0.17 -0.18 0.00 -0.35 0.20 21 1 0.00 0.00 0.11 0.00 0.00 -0.13 0.00 0.00 -0.35 22 1 0.00 -0.16 0.16 0.00 0.17 -0.18 0.00 0.35 0.20 52 53 54 AG B3G B2U Frequencies -- 3180.4717 3185.6514 3188.3224 Red. masses -- 1.0864 1.0893 1.0911 Frc consts -- 6.4748 6.5135 6.5352 IR Inten -- 0.0000 0.0000 12.5101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 0.03 0.02 0.00 0.04 0.02 2 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 -0.02 0.00 0.03 -0.02 0.00 0.04 -0.02 4 6 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 7 1 0.00 -0.07 0.04 0.00 0.20 -0.11 0.00 0.08 -0.04 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 10 6 0.00 0.03 0.02 0.00 -0.03 -0.02 0.00 0.04 0.02 11 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.03 0.02 0.00 -0.03 0.02 0.00 0.04 -0.02 13 6 0.00 0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 14 1 0.00 -0.07 -0.04 0.00 -0.20 -0.11 0.00 0.08 0.04 15 1 0.00 0.35 -0.20 0.00 0.39 -0.22 0.00 -0.43 0.24 16 1 0.00 0.00 0.40 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.35 -0.20 0.00 0.39 0.22 0.00 -0.43 -0.24 18 1 0.00 0.07 -0.04 0.00 -0.20 0.11 0.00 0.08 -0.04 19 1 0.00 0.07 0.04 0.00 0.20 0.11 0.00 0.08 0.04 20 1 0.00 -0.35 0.20 0.00 -0.39 0.22 0.00 -0.43 0.24 21 1 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.35 0.20 0.00 -0.39 -0.22 0.00 -0.43 -0.24 55 56 57 B1U AG B3G Frequencies -- 3198.0649 3203.3126 3203.6637 Red. masses -- 1.0922 1.0965 1.0948 Frc consts -- 6.5814 6.6292 6.6201 IR Inten -- 15.2762 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 0.02 0.01 0.00 0.02 0.01 2 6 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 4 6 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.03 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.03 -0.02 7 1 0.00 0.32 -0.17 0.00 0.09 -0.05 0.00 -0.39 0.21 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 -0.03 0.02 10 6 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 11 6 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.02 0.01 13 6 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 -0.03 -0.02 14 1 0.00 -0.32 -0.17 0.00 0.09 0.05 0.00 0.39 0.21 15 1 0.00 0.06 -0.03 0.00 -0.23 0.13 0.00 0.20 -0.11 16 1 0.00 0.00 -0.48 0.00 0.00 0.58 0.00 0.00 0.00 17 1 0.00 -0.06 -0.03 0.00 0.23 0.13 0.00 0.20 0.11 18 1 0.00 0.32 -0.17 0.00 -0.09 0.05 0.00 0.39 -0.21 19 1 0.00 -0.32 -0.17 0.00 -0.09 -0.05 0.00 -0.39 -0.21 20 1 0.00 0.06 -0.03 0.00 0.23 -0.13 0.00 -0.20 0.11 21 1 0.00 0.00 -0.48 0.00 0.00 -0.58 0.00 0.00 0.00 22 1 0.00 -0.06 -0.03 0.00 -0.23 -0.13 0.00 -0.20 -0.11 58 59 60 B1U B2U AG Frequencies -- 3208.2469 3226.1508 3227.4137 Red. masses -- 1.0986 1.0884 1.0904 Frc consts -- 6.6624 6.6743 6.6919 IR Inten -- 6.6097 11.9793 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 2 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 4 6 0.00 -0.02 -0.01 0.00 0.04 0.02 0.00 0.04 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 -0.01 0.00 0.04 -0.02 0.00 -0.04 0.02 7 1 0.00 -0.27 0.15 0.00 -0.43 0.24 0.00 0.42 -0.24 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.02 -0.01 0.00 0.04 -0.02 0.00 0.04 -0.02 10 6 0.00 0.02 0.01 0.00 0.01 0.01 0.00 0.01 0.01 11 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 13 6 0.00 -0.02 -0.01 0.00 0.04 0.02 0.00 -0.04 -0.02 14 1 0.00 0.27 0.15 0.00 -0.43 -0.24 0.00 0.42 0.24 15 1 0.00 0.25 -0.14 0.00 -0.08 0.04 0.00 0.10 -0.06 16 1 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 -0.05 17 1 0.00 -0.25 -0.14 0.00 -0.08 -0.04 0.00 -0.10 -0.06 18 1 0.00 -0.27 0.15 0.00 -0.43 0.24 0.00 -0.42 0.24 19 1 0.00 0.27 0.15 0.00 -0.43 -0.24 0.00 -0.42 -0.24 20 1 0.00 0.25 -0.14 0.00 -0.08 0.04 0.00 -0.10 0.06 21 1 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 0.05 22 1 0.00 -0.25 -0.14 0.00 -0.08 -0.04 0.00 0.10 0.06 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 154.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 620.760733252.435603873.19633 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13953 0.02663 0.02236 Rotational constants (GHZ): 2.90731 0.55489 0.46596 1 imaginary frequencies ignored. Zero-point vibrational energy 478926.4 (Joules/Mol) 114.46615 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.98 285.60 324.86 491.86 564.21 (Kelvin) 593.31 597.33 645.60 796.40 895.90 900.40 925.92 979.19 1035.06 1085.06 1094.32 1163.93 1192.78 1236.63 1341.94 1343.01 1413.25 1430.69 1456.27 1461.15 1466.34 1477.39 1492.44 1544.47 1558.44 1603.46 1637.89 1697.14 1716.47 1738.76 1807.41 1876.62 1888.97 1900.64 1956.43 2009.68 2123.99 2177.53 2205.72 2268.79 2377.20 2399.74 2416.78 2420.97 4573.78 4575.98 4583.44 4587.28 4601.30 4608.85 4609.35 4615.95 4641.71 4643.52 Zero-point correction= 0.182413 (Hartree/Particle) Thermal correction to Energy= 0.190429 Thermal correction to Enthalpy= 0.191373 Thermal correction to Gibbs Free Energy= 0.150572 Sum of electronic and zero-point Energies= -463.044856 Sum of electronic and thermal Energies= -463.036841 Sum of electronic and thermal Enthalpies= -463.035896 Sum of electronic and thermal Free Energies= -463.076697 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.496 34.286 85.873 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.007 Rotational 0.889 2.981 27.682 Vibrational 117.718 28.324 17.184 Vibration 1 0.604 1.949 3.453 Vibration 2 0.637 1.842 2.147 Vibration 3 0.650 1.802 1.912 Vibration 4 0.721 1.592 1.203 Vibration 5 0.760 1.487 0.992 Vibration 6 0.776 1.443 0.918 Vibration 7 0.779 1.437 0.909 Vibration 8 0.808 1.364 0.800 Vibration 9 0.909 1.132 0.537 Q Log10(Q) Ln(Q) Total Bot 0.551982D-69 -69.258075 -159.472611 Total V=0 0.442684D+15 14.646094 33.723878 Vib (Bot) 0.293407D-82 -82.532530 -190.038173 Vib (Bot) 1 0.205085D+01 0.311934 0.718254 Vib (Bot) 2 0.100507D+01 0.002195 0.005055 Vib (Bot) 3 0.873911D+00 -0.058533 -0.134777 Vib (Bot) 4 0.542519D+00 -0.265585 -0.611533 Vib (Bot) 5 0.457108D+00 -0.339981 -0.782835 Vib (Bot) 6 0.428274D+00 -0.368278 -0.847992 Vib (Bot) 7 0.424498D+00 -0.372125 -0.856849 Vib (Bot) 8 0.382575D+00 -0.417284 -0.960832 Vib (Bot) 9 0.282552D+00 -0.548902 -1.263893 Vib (V=0) 0.235309D+02 1.371639 3.158316 Vib (V=0) 1 0.261092D+01 0.416794 0.959703 Vib (V=0) 2 0.162257D+01 0.210203 0.484011 Vib (V=0) 3 0.150684D+01 0.178066 0.410012 Vib (V=0) 4 0.123778D+01 0.092645 0.213323 Vib (V=0) 5 0.117746D+01 0.070945 0.163357 Vib (V=0) 6 0.115835D+01 0.063838 0.146993 Vib (V=0) 7 0.115590D+01 0.062918 0.144875 Vib (V=0) 8 0.112957D+01 0.052915 0.121840 Vib (V=0) 9 0.107431D+01 0.031131 0.071682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.751739D+08 7.876067 18.135315 Rotational 0.250258D+06 5.398388 12.430247 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061054 0.000000000 0.000051722 2 6 0.000039937 0.000000000 -0.000023557 3 6 -0.000074803 0.000000000 0.000028414 4 6 0.000134110 0.000000000 -0.000066732 5 6 -0.000437459 0.000000000 0.000258038 6 6 0.000123281 0.000000000 -0.000085092 7 1 -0.000020185 0.000000000 0.000037777 8 6 0.000437459 0.000000000 -0.000258038 9 6 -0.000123281 0.000000000 0.000085092 10 6 0.000061054 0.000000000 -0.000051722 11 6 -0.000039937 0.000000000 0.000023557 12 6 0.000074803 0.000000000 -0.000028414 13 6 -0.000134110 0.000000000 0.000066732 14 1 0.000042827 0.000000000 0.000000609 15 1 0.000014162 0.000000000 -0.000005755 16 1 0.000007348 0.000000000 -0.000004335 17 1 0.000011888 0.000000000 -0.000009611 18 1 0.000020185 0.000000000 -0.000037777 19 1 -0.000042827 0.000000000 -0.000000609 20 1 -0.000014162 0.000000000 0.000005755 21 1 -0.000007348 0.000000000 0.000004335 22 1 -0.000011888 0.000000000 0.000009611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437459 RMS 0.000098780 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000432356 RMS 0.000045536 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01009 0.01382 0.01536 0.01607 0.01716 Eigenvalues --- 0.01782 0.01798 0.02229 0.02232 0.02350 Eigenvalues --- 0.02454 0.02461 0.02654 0.02659 0.02690 Eigenvalues --- 0.02771 0.02806 0.02911 0.02924 0.10854 Eigenvalues --- 0.10998 0.11243 0.11381 0.12061 0.12270 Eigenvalues --- 0.12280 0.12405 0.12612 0.13780 0.17582 Eigenvalues --- 0.19106 0.19169 0.19423 0.19473 0.20139 Eigenvalues --- 0.20156 0.26473 0.27094 0.32431 0.35101 Eigenvalues --- 0.35744 0.35821 0.35841 0.35911 0.36069 Eigenvalues --- 0.36129 0.36137 0.36276 0.37537 0.41291 Eigenvalues --- 0.41937 0.42560 0.47234 0.47699 0.48213 Eigenvalues --- 0.48535 0.48599 0.52634 0.52992 0.58209 Eigenvectors required to have negative eigenvalues: D25 D26 D27 D28 D50 1 0.48811 0.48811 0.48811 0.48811 -0.05640 D6 D14 D39 D19 D32 1 -0.05640 -0.05640 -0.05640 0.05622 0.05622 Angle between quadratic step and forces= 21.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022857 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.21D-10 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62135 -0.00003 0.00000 -0.00006 -0.00006 2.62128 R2 2.62016 0.00008 0.00000 0.00019 0.00019 2.62035 R3 2.04640 0.00001 0.00000 0.00001 0.00001 2.04641 R4 2.62135 -0.00003 0.00000 -0.00006 -0.00006 2.62128 R5 2.04549 0.00001 0.00000 0.00003 0.00003 2.04552 R6 2.62016 0.00008 0.00000 0.00019 0.00019 2.62035 R7 2.04640 0.00001 0.00000 0.00001 0.00001 2.04641 R8 2.64295 -0.00002 0.00000 -0.00017 -0.00017 2.64279 R9 2.04172 -0.00004 0.00000 -0.00010 -0.00010 2.04162 R10 2.64295 -0.00002 0.00000 -0.00017 -0.00017 2.64279 R11 2.82038 0.00043 0.00000 0.00148 0.00148 2.82186 R12 2.04172 -0.00004 0.00000 -0.00010 -0.00010 2.04162 R13 2.64295 -0.00002 0.00000 -0.00017 -0.00017 2.64279 R14 2.64295 -0.00002 0.00000 -0.00017 -0.00017 2.64279 R15 2.62016 0.00008 0.00000 0.00019 0.00019 2.62035 R16 2.04172 -0.00004 0.00000 -0.00010 -0.00010 2.04162 R17 2.62135 -0.00003 0.00000 -0.00006 -0.00006 2.62128 R18 2.04640 0.00001 0.00000 0.00001 0.00001 2.04641 R19 2.62135 -0.00003 0.00000 -0.00006 -0.00006 2.62128 R20 2.04549 0.00001 0.00000 0.00003 0.00003 2.04552 R21 2.62016 0.00008 0.00000 0.00019 0.00019 2.62035 R22 2.04640 0.00001 0.00000 0.00001 0.00001 2.04641 R23 2.04172 -0.00004 0.00000 -0.00010 -0.00010 2.04162 A1 2.10236 0.00000 0.00000 -0.00004 -0.00004 2.10231 A2 2.09659 -0.00001 0.00000 -0.00009 -0.00009 2.09650 A3 2.08424 0.00002 0.00000 0.00013 0.00013 2.08437 A4 2.07565 0.00001 0.00000 0.00013 0.00013 2.07578 A5 2.10377 -0.00001 0.00000 -0.00007 -0.00007 2.10370 A6 2.10377 -0.00001 0.00000 -0.00007 -0.00007 2.10370 A7 2.10236 0.00000 0.00000 -0.00004 -0.00004 2.10231 A8 2.09659 -0.00001 0.00000 -0.00009 -0.00009 2.09650 A9 2.08424 0.00002 0.00000 0.00013 0.00013 2.08437 A10 2.12157 -0.00002 0.00000 -0.00019 -0.00019 2.12139 A11 2.05796 -0.00001 0.00000 -0.00005 -0.00005 2.05791 A12 2.10365 0.00003 0.00000 0.00024 0.00024 2.10389 A13 2.04287 0.00002 0.00000 0.00034 0.00034 2.04320 A14 2.12016 -0.00001 0.00000 -0.00017 -0.00017 2.11999 A15 2.12016 -0.00001 0.00000 -0.00017 -0.00017 2.11999 A16 2.12157 -0.00002 0.00000 -0.00019 -0.00019 2.12139 A17 2.05796 -0.00001 0.00000 -0.00005 -0.00005 2.05791 A18 2.10365 0.00003 0.00000 0.00024 0.00024 2.10389 A19 2.12016 -0.00001 0.00000 -0.00017 -0.00017 2.11999 A20 2.12016 -0.00001 0.00000 -0.00017 -0.00017 2.11999 A21 2.04287 0.00002 0.00000 0.00034 0.00034 2.04320 A22 2.12157 -0.00002 0.00000 -0.00019 -0.00019 2.12139 A23 2.10365 0.00003 0.00000 0.00024 0.00024 2.10389 A24 2.05796 -0.00001 0.00000 -0.00005 -0.00005 2.05791 A25 2.10236 0.00000 0.00000 -0.00004 -0.00004 2.10231 A26 2.08424 0.00002 0.00000 0.00013 0.00013 2.08437 A27 2.09659 -0.00001 0.00000 -0.00009 -0.00009 2.09650 A28 2.07565 0.00001 0.00000 0.00013 0.00013 2.07578 A29 2.10377 -0.00001 0.00000 -0.00007 -0.00007 2.10370 A30 2.10377 -0.00001 0.00000 -0.00007 -0.00007 2.10370 A31 2.10236 0.00000 0.00000 -0.00004 -0.00004 2.10231 A32 2.09659 -0.00001 0.00000 -0.00009 -0.00009 2.09650 A33 2.08424 0.00002 0.00000 0.00013 0.00013 2.08437 A34 2.12157 -0.00002 0.00000 -0.00019 -0.00019 2.12139 A35 2.10365 0.00003 0.00000 0.00024 0.00024 2.10389 A36 2.05796 -0.00001 0.00000 -0.00005 -0.00005 2.05791 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-4.110010D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3865 -DE/DX = 0.0001 ! ! R3 R(1,22) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3872 -DE/DX = 0.0 ! ! R5 R(2,21) 1.0824 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3865 -DE/DX = 0.0001 ! ! R7 R(3,20) 1.0829 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3986 -DE/DX = 0.0 ! ! R9 R(4,19) 1.0804 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4925 -DE/DX = 0.0004 ! ! R12 R(6,7) 1.0804 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3986 -DE/DX = 0.0 ! ! R14 R(8,13) 1.3986 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3865 -DE/DX = 0.0001 ! ! R16 R(9,18) 1.0804 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3872 -DE/DX = 0.0 ! ! R18 R(10,17) 1.0829 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3872 -DE/DX = 0.0 ! ! R20 R(11,16) 1.0824 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3865 -DE/DX = 0.0001 ! ! R22 R(12,15) 1.0829 -DE/DX = 0.0 ! ! R23 R(13,14) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4561 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.1257 -DE/DX = 0.0 ! ! A3 A(6,1,22) 119.4182 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.9259 -DE/DX = 0.0 ! ! A5 A(1,2,21) 120.5371 -DE/DX = 0.0 ! ! A6 A(3,2,21) 120.5371 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4561 -DE/DX = 0.0 ! ! A8 A(2,3,20) 120.1257 -DE/DX = 0.0 ! ! A9 A(4,3,20) 119.4182 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5572 -DE/DX = 0.0 ! ! A11 A(3,4,19) 117.9125 -DE/DX = 0.0 ! ! A12 A(5,4,19) 120.5303 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.0476 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.4762 -DE/DX = 0.0 ! ! A15 A(6,5,8) 121.4762 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.5572 -DE/DX = 0.0 ! ! A17 A(1,6,7) 117.9125 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.5303 -DE/DX = 0.0 ! ! A19 A(5,8,9) 121.4762 -DE/DX = 0.0 ! ! A20 A(5,8,13) 121.4762 -DE/DX = 0.0 ! ! A21 A(9,8,13) 117.0476 -DE/DX = 0.0 ! ! A22 A(8,9,10) 121.5572 -DE/DX = 0.0 ! ! A23 A(8,9,18) 120.5303 -DE/DX = 0.0 ! ! A24 A(10,9,18) 117.9125 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.4561 -DE/DX = 0.0 ! ! A26 A(9,10,17) 119.4182 -DE/DX = 0.0 ! ! A27 A(11,10,17) 120.1257 -DE/DX = 0.0 ! ! A28 A(10,11,12) 118.9259 -DE/DX = 0.0 ! ! A29 A(10,11,16) 120.5371 -DE/DX = 0.0 ! ! A30 A(12,11,16) 120.5371 -DE/DX = 0.0 ! ! A31 A(11,12,13) 120.4561 -DE/DX = 0.0 ! ! A32 A(11,12,15) 120.1257 -DE/DX = 0.0 ! ! A33 A(13,12,15) 119.4182 -DE/DX = 0.0 ! ! A34 A(8,13,12) 121.5572 -DE/DX = 0.0 ! ! A35 A(8,13,14) 120.5303 -DE/DX = 0.0 ! ! A36 A(12,13,14) 117.9125 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) 180.0 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(22,1,2,21) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(22,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(22,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,20) 180.0 -DE/DX = 0.0 ! ! D11 D(21,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(21,2,3,20) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,19) 180.0 -DE/DX = 0.0 ! ! D15 D(20,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(20,3,4,19) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(19,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(19,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,13) 180.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,13) 0.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(5,8,9,18) 0.0 -DE/DX = 0.0 ! ! D31 D(13,8,9,10) 0.0 -DE/DX = 0.0 ! ! D32 D(13,8,9,18) 180.0 -DE/DX = 0.0 ! ! D33 D(5,8,13,12) 180.0 -DE/DX = 0.0 ! ! D34 D(5,8,13,14) 0.0 -DE/DX = 0.0 ! ! D35 D(9,8,13,12) 0.0 -DE/DX = 0.0 ! ! D36 D(9,8,13,14) 180.0 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D38 D(8,9,10,17) 180.0 -DE/DX = 0.0 ! ! D39 D(18,9,10,11) 180.0 -DE/DX = 0.0 ! ! D40 D(18,9,10,17) 0.0 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D42 D(9,10,11,16) 180.0 -DE/DX = 0.0 ! ! D43 D(17,10,11,12) 180.0 -DE/DX = 0.0 ! ! D44 D(17,10,11,16) 0.0 -DE/DX = 0.0 ! ! D45 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D46 D(10,11,12,15) 180.0 -DE/DX = 0.0 ! ! D47 D(16,11,12,13) 180.0 -DE/DX = 0.0 ! ! D48 D(16,11,12,15) 0.0 -DE/DX = 0.0 ! ! D49 D(11,12,13,8) 0.0 -DE/DX = 0.0 ! ! D50 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D51 D(15,12,13,8) 180.0 -DE/DX = 0.0 ! ! D52 D(15,12,13,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RM062X\6-311+G(2d,p)\C12H10\ZDANOVSKAIA\31-M ay-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31 1+G(2d,p) Freq\\1. 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72,-0.00003994,0.,0.00002356,0.00007480,0.,-0.00002841,-0.00013411,0., 0.00006673,0.00043746,0.,-0.00025804,-0.00012328,0.,0.00008509,0.00002 019,0.,-0.00003778,-0.00043746,0.,0.00025804,0.00012328,0.,-0.00008509 ,-0.00006105,0.,0.00005172,0.00003994,0.,-0.00002356,-0.00007480,0.,0. 00002841,0.00013411,0.,-0.00006673,-0.00004283,0.,-0.00000061,-0.00001 416,0.,0.00000576,-0.00000735,0.,0.00000433,-0.00001189,0.,0.00000961, -0.00002019,0.,0.00003778,0.00004283,0.,0.00000061,0.00001416,0.,-0.00 000576,0.00000735,0.,-0.00000433,0.00001189,0.,-0.00000961\\\@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 1 hours 15 minutes 20.2 seconds. File lengths (MBytes): RWF= 143 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 18:24:25 2017.