Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10484. 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: EM64W-G09RevD.01 13-Apr-2013 30-Nov-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\Exo_product\63 1Gd_TSberny_exo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.96536 -0.75957 1.43967 C 0.96653 0.76245 1.43813 C 1.37179 1.35524 0.13287 C 2.30721 0.69657 -0.66427 C 2.30616 -0.70019 -0.66283 C 1.36964 -1.35574 0.13564 H 1.2141 2.44112 0.0284 H -0.04398 1.1484 1.74353 H 1.6937 1.13225 2.21447 H 1.69207 -1.12884 2.21669 H -0.04572 -1.14338 1.74598 H 2.91587 1.25167 -1.39248 H 2.91395 -1.25772 -1.38992 H 1.20988 -2.44155 0.03336 C -0.29189 0.70482 -1.09989 H 0.06631 1.34657 -1.90835 C -0.29213 -0.7053 -1.09949 H 0.06627 -1.34752 -1.90749 C -1.4254 -1.13963 -0.23824 C -1.42489 1.13992 -0.23857 O -1.88567 2.21901 0.09756 O -1.8867 -2.21839 0.09801 O -2.07723 0.00033 0.27414 Add virtual bond connecting atoms C15 and C3 Dist= 4.10D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.522 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4898 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1262 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.124 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4897 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.124 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1262 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1704 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3968 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0995 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3944 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0995 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.1022 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.1703 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0926 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4101 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4882 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4882 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.5211 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.1536 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 110.0252 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 107.3146 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 110.2429 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 106.2883 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.5161 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.0236 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 109.1583 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.2424 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 107.3182 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.2876 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.6975 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 115.8576 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 99.7812 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 120.4745 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 92.7488 calculate D2E/DX2 analytically ! ! A18 A(7,3,15) 97.5695 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.1176 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 120.7651 calculate D2E/DX2 analytically ! ! A21 A(5,4,12) 120.3952 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.1134 calculate D2E/DX2 analytically ! ! A23 A(4,5,13) 120.3964 calculate D2E/DX2 analytically ! ! A24 A(6,5,13) 120.7669 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.6937 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 115.855 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 99.8131 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 120.4861 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 92.7213 calculate D2E/DX2 analytically ! ! A30 A(14,6,17) 97.553 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 89.5969 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.4366 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 99.6264 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 125.9891 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 120.4046 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 106.9817 calculate D2E/DX2 analytically ! ! A37 A(6,17,15) 107.4416 calculate D2E/DX2 analytically ! ! A38 A(6,17,18) 89.6301 calculate D2E/DX2 analytically ! ! A39 A(6,17,19) 99.5704 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 125.9818 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 106.9865 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 120.4128 calculate D2E/DX2 analytically ! ! A43 A(17,19,22) 134.848 calculate D2E/DX2 analytically ! ! A44 A(17,19,23) 109.0555 calculate D2E/DX2 analytically ! ! A45 A(22,19,23) 116.0962 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 134.8511 calculate D2E/DX2 analytically ! ! A47 A(15,20,23) 109.0538 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 116.0949 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 107.9134 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 124.0669 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -119.6621 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 119.6535 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -116.2776 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -0.0066 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -124.0765 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -0.0076 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 116.2634 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 32.88 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) -169.4026 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,17) -65.9846 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,5) -87.8175 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,14) 69.8999 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,17) 173.3179 calculate D2E/DX2 analytically ! ! D16 D(11,1,6,5) 156.8362 calculate D2E/DX2 analytically ! ! D17 D(11,1,6,14) -45.4464 calculate D2E/DX2 analytically ! ! D18 D(11,1,6,17) 57.9716 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -32.8751 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) 169.4242 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) 66.0037 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -156.8252 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,7) 45.4741 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,15) -57.9464 calculate D2E/DX2 analytically ! ! D25 D(9,2,3,4) 87.8276 calculate D2E/DX2 analytically ! ! D26 D(9,2,3,7) -69.8732 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,15) -173.2936 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 34.3536 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,12) -155.3442 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,5) -168.9863 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,12) 1.3159 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,5) -68.5425 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,12) 101.7598 calculate D2E/DX2 analytically ! ! D34 D(2,3,15,16) 170.6741 calculate D2E/DX2 analytically ! ! D35 D(2,3,15,17) -61.4655 calculate D2E/DX2 analytically ! ! D36 D(2,3,15,20) 49.8669 calculate D2E/DX2 analytically ! ! D37 D(4,3,15,16) -68.5565 calculate D2E/DX2 analytically ! ! D38 D(4,3,15,17) 59.3039 calculate D2E/DX2 analytically ! ! D39 D(4,3,15,20) 170.6363 calculate D2E/DX2 analytically ! ! D40 D(7,3,15,16) 52.6807 calculate D2E/DX2 analytically ! ! D41 D(7,3,15,17) -179.4589 calculate D2E/DX2 analytically ! ! D42 D(7,3,15,20) -68.1265 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 0.0048 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,13) 170.3359 calculate D2E/DX2 analytically ! ! D45 D(12,4,5,6) -170.3348 calculate D2E/DX2 analytically ! ! D46 D(12,4,5,13) -0.0036 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -34.36 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,14) 168.9659 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) 68.5562 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 155.3463 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,14) -1.3279 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) -101.7376 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,15) 61.3326 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,18) -170.8006 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,19) -49.984 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,15) -59.4317 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,18) 68.435 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,19) -170.7483 calculate D2E/DX2 analytically ! ! D59 D(14,6,17,15) 179.3266 calculate D2E/DX2 analytically ! ! D60 D(14,6,17,18) -52.8067 calculate D2E/DX2 analytically ! ! D61 D(14,6,17,19) 68.01 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,6) 0.0722 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -102.6221 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 106.2246 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,6) 102.7219 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0276 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -151.1257 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,6) -106.1393 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) 151.1664 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0132 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) 69.0496 calculate D2E/DX2 analytically ! ! D72 D(3,15,20,23) -111.1224 calculate D2E/DX2 analytically ! ! D73 D(16,15,20,21) -26.1863 calculate D2E/DX2 analytically ! ! D74 D(16,15,20,23) 153.6417 calculate D2E/DX2 analytically ! ! D75 D(17,15,20,21) -179.2606 calculate D2E/DX2 analytically ! ! D76 D(17,15,20,23) 0.5674 calculate D2E/DX2 analytically ! ! D77 D(6,17,19,22) -69.0874 calculate D2E/DX2 analytically ! ! D78 D(6,17,19,23) 111.0849 calculate D2E/DX2 analytically ! ! D79 D(15,17,19,22) 179.238 calculate D2E/DX2 analytically ! ! D80 D(15,17,19,23) -0.5897 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,22) 26.1556 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,23) -153.6722 calculate D2E/DX2 analytically ! ! D83 D(17,19,23,20) 0.9446 calculate D2E/DX2 analytically ! ! D84 D(22,19,23,20) -178.9194 calculate D2E/DX2 analytically ! ! D85 D(15,20,23,19) -0.9363 calculate D2E/DX2 analytically ! ! D86 D(21,20,23,19) 178.9279 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 0.965359 -0.759569 1.439672 2 6 0 0.966532 0.762449 1.438134 3 6 0 1.371791 1.355237 0.132871 4 6 0 2.307207 0.696573 -0.664271 5 6 0 2.306164 -0.700193 -0.662832 6 6 0 1.369643 -1.355741 0.135635 7 1 0 1.214095 2.441123 0.028395 8 1 0 -0.043984 1.148401 1.743529 9 1 0 1.693703 1.132253 2.214466 10 1 0 1.692073 -1.128839 2.216693 11 1 0 -0.045722 -1.143382 1.745982 12 1 0 2.915874 1.251672 -1.392475 13 1 0 2.913949 -1.257720 -1.389922 14 1 0 1.209879 -2.441545 0.033360 15 6 0 -0.291885 0.704819 -1.099890 16 1 0 0.066307 1.346570 -1.908351 17 6 0 -0.292127 -0.705300 -1.099492 18 1 0 0.066265 -1.347515 -1.907489 19 6 0 -1.425401 -1.139631 -0.238242 20 6 0 -1.424886 1.139924 -0.238569 21 8 0 -1.885669 2.219009 0.097559 22 8 0 -1.886700 -2.218391 0.098014 23 8 0 -2.077234 0.000328 0.274141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522019 0.000000 3 C 2.518992 1.489746 0.000000 4 C 2.889201 2.494365 1.394373 0.000000 5 C 2.494355 2.889289 2.393948 1.396767 0.000000 6 C 1.489758 2.519073 2.710980 2.393923 1.394405 7 H 3.506851 2.206037 1.102239 2.172127 3.396804 8 H 2.179783 1.123996 2.154395 3.395548 3.838107 9 H 2.170203 1.126155 2.118109 2.975455 3.465806 10 H 1.126159 2.170146 3.258148 3.465613 2.975317 11 H 1.124021 2.179821 3.294627 3.838102 3.395610 12 H 3.983799 3.471544 2.172924 1.099496 2.171152 13 H 3.471564 3.983895 3.394804 2.171167 1.099499 14 H 2.206025 3.506877 3.801535 3.396852 2.172287 15 C 3.189744 2.833461 2.170383 2.635358 2.985789 16 H 4.056276 3.514337 2.423005 2.644213 3.279865 17 C 2.834002 3.190306 2.921156 2.985164 2.634732 18 H 3.515329 4.056553 3.629371 3.278065 2.642980 19 C 2.945433 3.485612 3.766480 4.181568 3.781264 20 C 3.483940 2.944945 2.829440 3.782367 4.181718 21 O 4.336076 3.471852 3.370222 4.525307 5.164436 22 O 3.473104 4.338463 4.836300 5.164005 4.523706 23 O 3.345636 3.346673 3.708303 4.537477 4.536830 6 7 8 9 10 6 C 0.000000 7 H 3.801562 0.000000 8 H 3.294600 2.489092 0.000000 9 H 3.258323 2.592696 1.800444 0.000000 10 H 2.118076 4.214468 2.902344 2.261094 0.000000 11 H 2.154431 4.169643 2.291785 2.902342 1.800475 12 H 3.394783 2.515893 4.313461 3.810248 4.493397 13 H 2.172973 4.310750 4.935312 4.493616 3.810153 14 H 1.102250 4.882672 4.169480 4.214658 2.592808 15 C 2.921148 2.560421 2.888469 3.887186 4.277629 16 H 3.630296 2.503288 3.658915 4.437563 5.078066 17 C 2.170275 3.666171 3.403021 4.278135 3.887611 18 H 2.423472 4.406692 4.423990 5.078220 4.438462 19 C 2.828208 4.456437 3.327284 4.572313 3.968056 20 C 3.765337 2.954422 2.415714 3.967750 4.570671 21 O 4.835012 3.108481 2.692067 4.298167 5.338450 22 O 3.368880 5.597396 4.175956 5.340924 4.299249 23 O 3.706625 4.104963 2.758855 4.389314 4.388189 11 12 13 14 15 11 H 0.000000 12 H 4.935306 0.000000 13 H 4.313539 2.509394 0.000000 14 H 2.488943 4.310832 2.516153 0.000000 15 C 3.402268 3.267166 3.770020 3.665946 0.000000 16 H 4.423411 2.897441 3.893605 4.407699 1.092591 17 C 2.889525 3.769197 3.266258 2.560063 1.410119 18 H 3.660883 3.891180 2.895728 2.504326 2.234404 19 C 2.416748 5.088934 4.491132 2.951855 2.330084 20 C 3.324759 4.492904 5.089185 4.454532 1.488248 21 O 4.172335 5.119644 6.110366 5.595293 2.503358 22 O 2.694558 6.109633 5.116940 3.105282 3.538865 23 O 2.757069 5.410601 5.409593 4.101930 2.360453 16 17 18 19 20 16 H 0.000000 17 C 2.234479 0.000000 18 H 2.694085 1.092586 0.000000 19 C 3.345990 1.488188 2.248259 0.000000 20 C 2.248228 2.330061 3.346069 2.279555 0.000000 21 O 2.931729 3.538911 4.533250 3.406622 1.220544 22 O 4.533066 2.503224 2.931645 1.220487 3.406588 23 O 3.342216 2.360378 3.342271 1.409585 1.409648 21 22 23 21 O 0.000000 22 O 4.437400 0.000000 23 O 2.233926 2.233839 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965359 -0.759569 1.439672 2 6 0 0.966532 0.762449 1.438134 3 6 0 1.371791 1.355237 0.132871 4 6 0 2.307207 0.696573 -0.664271 5 6 0 2.306164 -0.700193 -0.662832 6 6 0 1.369643 -1.355741 0.135635 7 1 0 1.214095 2.441123 0.028395 8 1 0 -0.043984 1.148401 1.743529 9 1 0 1.693703 1.132253 2.214466 10 1 0 1.692073 -1.128839 2.216693 11 1 0 -0.045722 -1.143382 1.745982 12 1 0 2.915874 1.251672 -1.392475 13 1 0 2.913949 -1.257720 -1.389922 14 1 0 1.209879 -2.441545 0.033360 15 6 0 -0.291885 0.704819 -1.099890 16 1 0 0.066307 1.346570 -1.908351 17 6 0 -0.292127 -0.705300 -1.099492 18 1 0 0.066265 -1.347515 -1.907489 19 6 0 -1.425401 -1.139631 -0.238242 20 6 0 -1.424886 1.139924 -0.238569 21 8 0 -1.885669 2.219009 0.097559 22 8 0 -1.886700 -2.218391 0.098014 23 8 0 -2.077234 0.000328 0.274141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201454 0.8807961 0.6753852 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.6472143305 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 6.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.667327136 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 1.45D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.56D-02 2.49D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-04 1.46D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.31D-07 5.65D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.13D-10 2.55D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.36D-13 7.05D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.97D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 399 with 72 vectors. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19954 -19.14812 -19.14810 -10.32827 -10.32825 Alpha occ. eigenvalues -- -10.23691 -10.23688 -10.23270 -10.23220 -10.21415 Alpha occ. eigenvalues -- -10.21360 -10.21294 -10.21272 -1.11785 -1.04914 Alpha occ. eigenvalues -- -1.00616 -0.88311 -0.81674 -0.77587 -0.77431 Alpha occ. eigenvalues -- -0.68317 -0.63782 -0.62541 -0.60822 -0.57444 Alpha occ. eigenvalues -- -0.53859 -0.50941 -0.49984 -0.48772 -0.46006 Alpha occ. eigenvalues -- -0.45537 -0.44645 -0.43825 -0.43438 -0.42511 Alpha occ. eigenvalues -- -0.42180 -0.40698 -0.39232 -0.37521 -0.36658 Alpha occ. eigenvalues -- -0.35436 -0.34740 -0.31013 -0.30023 -0.26825 Alpha occ. eigenvalues -- -0.25939 -0.24843 Alpha virt. eigenvalues -- -0.07476 -0.05269 0.02759 0.03766 0.06333 Alpha virt. eigenvalues -- 0.09142 0.09469 0.10286 0.11816 0.11831 Alpha virt. eigenvalues -- 0.14670 0.15008 0.16475 0.16833 0.18337 Alpha virt. eigenvalues -- 0.18631 0.20981 0.21565 0.22737 0.24225 Alpha virt. eigenvalues -- 0.27817 0.27973 0.31482 0.31858 0.38201 Alpha virt. eigenvalues -- 0.40629 0.42048 0.45318 0.45592 0.47176 Alpha virt. eigenvalues -- 0.49583 0.50699 0.53047 0.53480 0.53848 Alpha virt. eigenvalues -- 0.55346 0.58178 0.58850 0.60214 0.61778 Alpha virt. eigenvalues -- 0.62768 0.63142 0.64835 0.65628 0.66903 Alpha virt. eigenvalues -- 0.69712 0.70117 0.74153 0.76345 0.77144 Alpha virt. eigenvalues -- 0.77979 0.79361 0.80134 0.80567 0.81249 Alpha virt. eigenvalues -- 0.81680 0.82138 0.83122 0.84670 0.85382 Alpha virt. eigenvalues -- 0.85609 0.87572 0.89078 0.90743 0.93189 Alpha virt. eigenvalues -- 0.93642 0.96997 0.99197 0.99304 1.01846 Alpha virt. eigenvalues -- 1.04161 1.06571 1.08682 1.10275 1.10915 Alpha virt. eigenvalues -- 1.16136 1.16629 1.18242 1.21732 1.23654 Alpha virt. eigenvalues -- 1.25586 1.30238 1.33040 1.35123 1.39777 Alpha virt. eigenvalues -- 1.39878 1.43232 1.44017 1.47997 1.48350 Alpha virt. eigenvalues -- 1.48468 1.50489 1.51135 1.62471 1.63291 Alpha virt. eigenvalues -- 1.70232 1.71151 1.72261 1.73904 1.76390 Alpha virt. eigenvalues -- 1.76530 1.80070 1.81528 1.81610 1.84065 Alpha virt. eigenvalues -- 1.85403 1.86524 1.87022 1.87837 1.89778 Alpha virt. eigenvalues -- 1.94199 1.95166 1.97667 1.99167 2.02477 Alpha virt. eigenvalues -- 2.03045 2.04948 2.05464 2.07145 2.13513 Alpha virt. eigenvalues -- 2.13587 2.15967 2.21843 2.22119 2.26673 Alpha virt. eigenvalues -- 2.26726 2.28381 2.30270 2.31500 2.33076 Alpha virt. eigenvalues -- 2.37686 2.40098 2.42078 2.44987 2.48117 Alpha virt. eigenvalues -- 2.52387 2.54842 2.58488 2.63312 2.64326 Alpha virt. eigenvalues -- 2.65393 2.66276 2.66903 2.69084 2.70845 Alpha virt. eigenvalues -- 2.71841 2.76045 2.80801 2.87479 2.91665 Alpha virt. eigenvalues -- 2.99449 3.01928 3.11672 3.12729 3.20978 Alpha virt. eigenvalues -- 4.05606 4.12200 4.12926 4.20302 4.23145 Alpha virt. eigenvalues -- 4.32117 4.39496 4.40088 4.49622 4.55023 Alpha virt. eigenvalues -- 4.60071 4.76309 4.97909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.099795 0.319572 -0.036933 -0.029763 -0.032892 0.383920 2 C 0.319572 5.099742 0.383969 -0.032881 -0.029757 -0.036925 3 C -0.036933 0.383969 4.991791 0.514015 -0.038139 -0.024105 4 C -0.029763 -0.032881 0.514015 4.908083 0.548125 -0.038173 5 C -0.032892 -0.029757 -0.038139 0.548125 4.908211 0.513945 6 C 0.383920 -0.036925 -0.024105 -0.038173 0.513945 4.991896 7 H 0.005183 -0.044387 0.364676 -0.037522 0.006117 0.000228 8 H -0.030298 0.359660 -0.033691 0.003855 0.000773 0.001978 9 H -0.034207 0.372970 -0.038960 -0.005654 0.002019 0.002168 10 H 0.372961 -0.034206 0.002168 0.002020 -0.005658 -0.038943 11 H 0.359689 -0.030291 0.001976 0.000773 0.003855 -0.033699 12 H -0.000160 0.005023 -0.048847 0.370401 -0.046125 0.005480 13 H 0.005022 -0.000160 0.005480 -0.046122 0.370393 -0.048842 14 H -0.044381 0.005181 0.000228 0.006116 -0.037501 0.364649 15 C -0.012702 -0.008571 0.127254 -0.021962 -0.036653 -0.021853 16 H 0.000136 0.001399 -0.016225 -0.006967 -0.000323 0.001416 17 C -0.008584 -0.012698 -0.021863 -0.036672 -0.021977 0.127336 18 H 0.001404 0.000135 0.001417 -0.000330 -0.006963 -0.016243 19 C -0.006533 0.000989 -0.000215 0.000766 0.000834 -0.004718 20 C 0.000989 -0.006535 -0.004717 0.000838 0.000765 -0.000223 21 O 0.000048 -0.004927 -0.000869 0.000169 0.000002 0.000018 22 O -0.004901 0.000049 0.000018 0.000002 0.000169 -0.000886 23 O 0.000979 0.000962 -0.001360 -0.000016 -0.000016 -0.001377 7 8 9 10 11 12 1 C 0.005183 -0.030298 -0.034207 0.372961 0.359689 -0.000160 2 C -0.044387 0.359660 0.372970 -0.034206 -0.030291 0.005023 3 C 0.364676 -0.033691 -0.038960 0.002168 0.001976 -0.048847 4 C -0.037522 0.003855 -0.005654 0.002020 0.000773 0.370401 5 C 0.006117 0.000773 0.002019 -0.005658 0.003855 -0.046125 6 C 0.000228 0.001978 0.002168 -0.038943 -0.033699 0.005480 7 H 0.557326 -0.001126 -0.001410 -0.000115 -0.000154 -0.006253 8 H -0.001126 0.545795 -0.031512 0.003988 -0.010410 -0.000162 9 H -0.001410 -0.031512 0.578767 -0.013722 0.003988 -0.000049 10 H -0.000115 0.003988 -0.013722 0.578717 -0.031505 0.000001 11 H -0.000154 -0.010410 0.003988 -0.031505 0.545807 0.000014 12 H -0.006253 -0.000162 -0.000049 0.000001 0.000014 0.581261 13 H -0.000114 0.000014 0.000001 -0.000049 -0.000162 -0.006566 14 H 0.000000 -0.000154 -0.000115 -0.001410 -0.001128 -0.000114 15 C -0.016023 -0.011787 0.002643 0.000125 0.001411 0.000835 16 H -0.001045 0.000253 -0.000062 0.000008 -0.000032 0.001212 17 C 0.001788 0.001407 0.000125 0.002640 -0.011751 -0.000084 18 H -0.000046 -0.000032 0.000008 -0.000062 0.000251 -0.000016 19 C -0.000018 -0.000317 -0.000070 0.000266 0.010713 0.000009 20 C -0.000142 0.010741 0.000268 -0.000070 -0.000320 -0.000042 21 O 0.002816 0.005637 -0.000023 -0.000002 -0.000018 -0.000001 22 O 0.000000 -0.000017 -0.000002 -0.000023 0.005583 0.000000 23 O 0.000074 -0.000451 0.000029 0.000029 -0.000425 0.000000 13 14 15 16 17 18 1 C 0.005022 -0.044381 -0.012702 0.000136 -0.008584 0.001404 2 C -0.000160 0.005181 -0.008571 0.001399 -0.012698 0.000135 3 C 0.005480 0.000228 0.127254 -0.016225 -0.021863 0.001417 4 C -0.046122 0.006116 -0.021962 -0.006967 -0.036672 -0.000330 5 C 0.370393 -0.037501 -0.036653 -0.000323 -0.021977 -0.006963 6 C -0.048842 0.364649 -0.021853 0.001416 0.127336 -0.016243 7 H -0.000114 0.000000 -0.016023 -0.001045 0.001788 -0.000046 8 H 0.000014 -0.000154 -0.011787 0.000253 0.001407 -0.000032 9 H 0.000001 -0.000115 0.002643 -0.000062 0.000125 0.000008 10 H -0.000049 -0.001410 0.000125 0.000008 0.002640 -0.000062 11 H -0.000162 -0.001128 0.001411 -0.000032 -0.011751 0.000251 12 H -0.006566 -0.000114 0.000835 0.001212 -0.000084 -0.000016 13 H 0.581236 -0.006249 -0.000083 -0.000015 0.000831 0.001218 14 H -0.006249 0.557217 0.001789 -0.000046 -0.016061 -0.001039 15 C -0.000083 0.001789 5.416124 0.367245 0.346476 -0.030500 16 H -0.000015 -0.000046 0.367245 0.523906 -0.030486 -0.002980 17 C 0.000831 -0.016061 0.346476 -0.030486 5.416105 0.367255 18 H 0.001218 -0.001039 -0.030500 -0.002980 0.367255 0.523943 19 C -0.000042 -0.000140 -0.025106 0.003725 0.303113 -0.027359 20 C 0.000009 -0.000017 0.303169 -0.027361 -0.025123 0.003729 21 O 0.000000 0.000000 -0.066254 0.000000 0.002987 -0.000023 22 O -0.000001 0.002845 0.002991 -0.000023 -0.066275 -0.000001 23 O 0.000000 0.000075 -0.090857 0.002242 -0.090827 0.002242 19 20 21 22 23 1 C -0.006533 0.000989 0.000048 -0.004901 0.000979 2 C 0.000989 -0.006535 -0.004927 0.000049 0.000962 3 C -0.000215 -0.004717 -0.000869 0.000018 -0.001360 4 C 0.000766 0.000838 0.000169 0.000002 -0.000016 5 C 0.000834 0.000765 0.000002 0.000169 -0.000016 6 C -0.004718 -0.000223 0.000018 -0.000886 -0.001377 7 H -0.000018 -0.000142 0.002816 0.000000 0.000074 8 H -0.000317 0.010741 0.005637 -0.000017 -0.000451 9 H -0.000070 0.000268 -0.000023 -0.000002 0.000029 10 H 0.000266 -0.000070 -0.000002 -0.000023 0.000029 11 H 0.010713 -0.000320 -0.000018 0.005583 -0.000425 12 H 0.000009 -0.000042 -0.000001 0.000000 0.000000 13 H -0.000042 0.000009 0.000000 -0.000001 0.000000 14 H -0.000140 -0.000017 0.000000 0.002845 0.000075 15 C -0.025106 0.303169 -0.066254 0.002991 -0.090857 16 H 0.003725 -0.027361 0.000000 -0.000023 0.002242 17 C 0.303113 -0.025123 0.002987 -0.066275 -0.090827 18 H -0.027359 0.003729 -0.000023 -0.000001 0.002242 19 C 4.368887 -0.024079 0.000607 0.576415 0.208757 20 C -0.024079 4.368995 0.576228 0.000603 0.208817 21 O 0.000607 0.576228 8.029278 -0.000044 -0.076269 22 O 0.576415 0.000603 -0.000044 8.029131 -0.076282 23 O 0.208757 0.208817 -0.076269 -0.076282 8.371631 Mulliken charges: 1 1 C -0.308344 2 C -0.308314 3 C -0.127068 4 C -0.099100 5 C -0.099206 6 C -0.127048 7 H 0.170147 8 H 0.185856 9 H 0.162799 10 H 0.162842 11 H 0.185834 12 H 0.144184 13 H 0.144202 14 H 0.170252 15 C -0.227711 16 H 0.184023 17 C -0.227663 18 H 0.183994 19 C 0.613516 20 C 0.613481 21 O -0.469362 22 O -0.469354 23 O -0.457959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040332 2 C 0.040341 3 C 0.043078 4 C 0.045084 5 C 0.044996 6 C 0.043204 15 C -0.043688 17 C -0.043669 19 C 0.613516 20 C 0.613481 21 O -0.469362 22 O -0.469354 23 O -0.457959 APT charges: 1 1 C -0.887963 2 C -0.888050 3 C -0.603032 4 C -0.483989 5 C -0.484000 6 C -0.602778 7 H 0.500211 8 H 0.319337 9 H 0.599150 10 H 0.599143 11 H 0.319375 12 H 0.649489 13 H 0.649428 14 H 0.499902 15 C -0.563479 16 H 0.549992 17 C -0.563210 18 H 0.549905 19 C -0.391904 20 C -0.391586 21 O 0.364233 22 O 0.364449 23 O -0.104624 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.030555 2 C 0.030437 3 C -0.102821 4 C 0.165500 5 C 0.165428 6 C -0.102876 15 C -0.013487 17 C -0.013305 19 C -0.391904 20 C -0.391586 21 O 0.364233 22 O 0.364449 23 O -0.104624 Electronic spatial extent (au): = 1860.8112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9077 Y= -0.0017 Z= -1.6679 Tot= 6.1386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.7019 YY= -81.8849 ZZ= -68.7241 XY= -0.0012 XZ= 1.3949 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9316 YY= -4.1146 ZZ= 9.0462 XY= -0.0012 XZ= 1.3949 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7383 YYY= -0.0201 ZZZ= 1.3396 XYY= 27.8069 XXY= 0.0127 XXZ= -10.6729 XZZ= -0.6389 YZZ= 0.0027 YYZ= -5.1965 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1222.1432 YYYY= -835.8504 ZZZZ= -406.0298 XXXY= -0.0294 XXXZ= -10.5232 YYYX= 0.0027 YYYZ= -0.0015 ZZZX= -3.6869 ZZZY= -0.0110 XXYY= -367.3608 XXZZ= -247.2527 YYZZ= -187.7207 XXYZ= 0.0188 YYXZ= -1.3761 ZZXY= 0.0024 N-N= 8.206472143305D+02 E-N=-3.068419097109D+03 KE= 6.069045740431D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 226.717 -0.009 236.096 -4.670 -0.039 136.621 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007916440 -0.020738413 0.028042991 2 6 -0.007873388 0.020805340 0.028008184 3 6 -0.013636337 0.013436951 -0.014679572 4 6 0.020390306 -0.004591392 -0.003303151 5 6 0.020380946 0.004552879 -0.003303333 6 6 -0.013646018 -0.013435612 -0.014682227 7 1 0.004710301 -0.008906239 0.001377856 8 1 0.018845720 -0.002373987 -0.001965495 9 1 -0.011660321 -0.002918750 -0.010959644 10 1 -0.011664629 0.002902500 -0.010969805 11 1 0.018848231 0.002352959 -0.001980290 12 1 -0.006117929 -0.004286728 0.003764260 13 1 -0.006112908 0.004302963 0.003757421 14 1 0.004747635 0.008905507 0.001356286 15 6 0.001490094 0.016552520 0.004335403 16 1 -0.009066591 -0.005663841 0.004021886 17 6 0.001473204 -0.016525910 0.004361302 18 1 -0.009067043 0.005652037 0.004027143 19 6 -0.034771321 -0.017465366 0.011741279 20 6 -0.034765047 0.017520164 0.011767066 21 8 0.023872069 -0.015442492 -0.016257863 22 8 0.023850738 0.015342796 -0.016224046 23 8 0.027688728 0.000022114 -0.012235650 ------------------------------------------------------------------- Cartesian Forces: Max 0.034771321 RMS 0.013954391 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027142379 RMS 0.006550765 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03069 0.00108 0.00223 0.00516 0.00943 Eigenvalues --- 0.01413 0.01419 0.01465 0.01644 0.01776 Eigenvalues --- 0.02073 0.02357 0.02971 0.03475 0.03484 Eigenvalues --- 0.03630 0.03836 0.03920 0.04142 0.04354 Eigenvalues --- 0.04691 0.04701 0.05178 0.05341 0.07228 Eigenvalues --- 0.07353 0.07628 0.07956 0.08388 0.09094 Eigenvalues --- 0.10574 0.10908 0.11870 0.11982 0.12851 Eigenvalues --- 0.12914 0.15013 0.17906 0.18342 0.22937 Eigenvalues --- 0.24107 0.26484 0.26812 0.27258 0.27748 Eigenvalues --- 0.28086 0.29053 0.29133 0.29413 0.31175 Eigenvalues --- 0.31903 0.32879 0.32954 0.33363 0.33409 Eigenvalues --- 0.34753 0.34871 0.35366 0.40141 0.41399 Eigenvalues --- 0.44576 0.80620 0.81906 Eigenvectors required to have negative eigenvalues: R10 R16 D67 D69 D47 1 0.54206 0.54196 -0.15224 0.15198 0.14416 D28 D29 D50 D19 D10 1 -0.14413 -0.13869 0.13867 0.13836 -0.13832 RFO step: Lambda0=1.454835478D-03 Lambda=-2.18834851D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.03139122 RMS(Int)= 0.00073108 Iteration 2 RMS(Cart)= 0.00075983 RMS(Int)= 0.00017270 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00017270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87620 0.01621 0.00000 0.04861 0.04861 2.92481 R2 2.81523 0.01369 0.00000 0.03420 0.03419 2.84943 R3 2.12813 -0.01605 0.00000 -0.04580 -0.04580 2.08233 R4 2.12409 -0.01830 0.00000 -0.05012 -0.05012 2.07397 R5 2.81521 0.01369 0.00000 0.03419 0.03419 2.84940 R6 2.12405 -0.01829 0.00000 -0.05009 -0.05009 2.07396 R7 2.12812 -0.01604 0.00000 -0.04579 -0.04579 2.08234 R8 2.63498 0.01074 0.00000 -0.00349 -0.00355 2.63143 R9 2.08293 -0.00958 0.00000 -0.02363 -0.02363 2.05930 R10 4.10143 0.00508 0.00000 0.15688 0.15692 4.25835 R11 2.63951 -0.00588 0.00000 0.00761 0.00747 2.64698 R12 2.07775 -0.00804 0.00000 -0.01871 -0.01871 2.05904 R13 2.63504 0.01071 0.00000 -0.00353 -0.00359 2.63145 R14 2.07775 -0.00805 0.00000 -0.01871 -0.01871 2.05904 R15 2.08295 -0.00959 0.00000 -0.02365 -0.02365 2.05930 R16 4.10122 0.00507 0.00000 0.15672 0.15676 4.25798 R17 2.06470 -0.00928 0.00000 -0.02069 -0.02069 2.04401 R18 2.66474 0.00651 0.00000 -0.01826 -0.01808 2.64666 R19 2.81238 -0.00991 0.00000 -0.01750 -0.01749 2.79489 R20 2.06469 -0.00927 0.00000 -0.02068 -0.02068 2.04400 R21 2.81227 -0.00988 0.00000 -0.01740 -0.01739 2.79488 R22 2.30639 -0.02705 0.00000 -0.03103 -0.03103 2.27536 R23 2.66373 -0.00271 0.00000 -0.01416 -0.01420 2.64953 R24 2.30649 -0.02714 0.00000 -0.03113 -0.03113 2.27537 R25 2.66385 -0.00274 0.00000 -0.01423 -0.01427 2.64958 A1 1.98132 -0.00326 0.00000 -0.00744 -0.00750 1.97382 A2 1.90509 0.00270 0.00000 0.00455 0.00455 1.90964 A3 1.92030 0.00249 0.00000 0.01754 0.01749 1.93779 A4 1.87299 -0.00028 0.00000 -0.00874 -0.00873 1.86426 A5 1.92410 0.00082 0.00000 0.00419 0.00419 1.92829 A6 1.85508 -0.00247 0.00000 -0.01115 -0.01119 1.84389 A7 1.98123 -0.00328 0.00000 -0.00746 -0.00752 1.97371 A8 1.92027 0.00250 0.00000 0.01757 0.01752 1.93779 A9 1.90517 0.00269 0.00000 0.00452 0.00452 1.90969 A10 1.92409 0.00082 0.00000 0.00417 0.00417 1.92827 A11 1.87306 -0.00027 0.00000 -0.00870 -0.00869 1.86436 A12 1.85507 -0.00248 0.00000 -0.01115 -0.01119 1.84388 A13 2.08911 -0.00021 0.00000 -0.00052 -0.00037 2.08875 A14 2.02210 -0.00084 0.00000 0.00259 0.00256 2.02466 A15 1.74151 0.00170 0.00000 -0.01016 -0.01032 1.73119 A16 2.10268 -0.00057 0.00000 -0.00537 -0.00551 2.09717 A17 1.61877 0.00220 0.00000 0.01655 0.01651 1.63528 A18 1.70291 0.00020 0.00000 0.00129 0.00147 1.70438 A19 2.06154 0.00129 0.00000 0.00712 0.00701 2.06855 A20 2.10775 -0.00071 0.00000 -0.00570 -0.00590 2.10185 A21 2.10129 -0.00099 0.00000 -0.00664 -0.00687 2.09443 A22 2.06147 0.00129 0.00000 0.00713 0.00701 2.06848 A23 2.10131 -0.00098 0.00000 -0.00663 -0.00686 2.09445 A24 2.10778 -0.00071 0.00000 -0.00570 -0.00591 2.10187 A25 2.08905 -0.00021 0.00000 -0.00051 -0.00036 2.08869 A26 2.02205 -0.00084 0.00000 0.00259 0.00256 2.02461 A27 1.74207 0.00169 0.00000 -0.01021 -0.01037 1.73170 A28 2.10288 -0.00057 0.00000 -0.00541 -0.00555 2.09733 A29 1.61829 0.00220 0.00000 0.01666 0.01662 1.63491 A30 1.70262 0.00020 0.00000 0.00130 0.00149 1.70411 A31 1.56376 0.00161 0.00000 0.00433 0.00434 1.56810 A32 1.87512 0.00009 0.00000 -0.00488 -0.00483 1.87030 A33 1.73881 0.00105 0.00000 -0.00389 -0.00379 1.73501 A34 2.19892 -0.00190 0.00000 0.00260 0.00263 2.20155 A35 2.10146 -0.00179 0.00000 -0.00658 -0.00656 2.09490 A36 1.86718 0.00216 0.00000 0.00544 0.00532 1.87250 A37 1.87521 0.00009 0.00000 -0.00491 -0.00485 1.87036 A38 1.56434 0.00160 0.00000 0.00424 0.00425 1.56859 A39 1.73783 0.00106 0.00000 -0.00376 -0.00367 1.73416 A40 2.19880 -0.00190 0.00000 0.00265 0.00268 2.20147 A41 1.86727 0.00216 0.00000 0.00543 0.00531 1.87258 A42 2.10160 -0.00180 0.00000 -0.00662 -0.00660 2.09500 A43 2.35354 -0.01729 0.00000 -0.05902 -0.05900 2.29454 A44 1.90338 -0.00755 0.00000 -0.01341 -0.01363 1.88975 A45 2.02626 0.02485 0.00000 0.07248 0.07246 2.09872 A46 2.35360 -0.01731 0.00000 -0.05908 -0.05907 2.29453 A47 1.90335 -0.00752 0.00000 -0.01335 -0.01357 1.88978 A48 2.02624 0.02483 0.00000 0.07248 0.07246 2.09870 A49 1.88344 0.01069 0.00000 0.01514 0.01492 1.89836 D1 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D2 2.16538 0.00060 0.00000 0.01359 0.01356 2.17894 D3 -2.08850 0.00059 0.00000 0.01273 0.01273 -2.07576 D4 2.08835 -0.00058 0.00000 -0.01269 -0.01269 2.07566 D5 -2.02943 0.00001 0.00000 0.00088 0.00085 -2.02858 D6 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00010 D7 -2.16554 -0.00060 0.00000 -0.01355 -0.01352 -2.17907 D8 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D9 2.02918 -0.00001 0.00000 -0.00085 -0.00082 2.02836 D10 0.57386 0.00335 0.00000 -0.00085 -0.00078 0.57308 D11 -2.95663 -0.00112 0.00000 -0.01097 -0.01090 -2.96753 D12 -1.15165 -0.00022 0.00000 -0.01422 -0.01404 -1.16569 D13 -1.53270 0.00219 0.00000 0.00410 0.00406 -1.52864 D14 1.21998 -0.00228 0.00000 -0.00603 -0.00605 1.21393 D15 3.02497 -0.00138 0.00000 -0.00928 -0.00920 3.01577 D16 2.73731 0.00486 0.00000 0.02000 0.01997 2.75728 D17 -0.79319 0.00039 0.00000 0.00988 0.00986 -0.78333 D18 1.01180 0.00129 0.00000 0.00662 0.00671 1.01851 D19 -0.57378 -0.00336 0.00000 0.00080 0.00074 -0.57304 D20 2.95701 0.00111 0.00000 0.01083 0.01076 2.96777 D21 1.15198 0.00021 0.00000 0.01407 0.01389 1.16587 D22 -2.73712 -0.00486 0.00000 -0.02005 -0.02003 -2.75714 D23 0.79367 -0.00039 0.00000 -0.01003 -0.01001 0.78366 D24 -1.01136 -0.00129 0.00000 -0.00678 -0.00687 -1.01823 D25 1.53288 -0.00220 0.00000 -0.00417 -0.00413 1.52875 D26 -1.21952 0.00227 0.00000 0.00586 0.00588 -1.21363 D27 -3.02454 0.00137 0.00000 0.00910 0.00902 -3.01552 D28 0.59958 0.00500 0.00000 0.00396 0.00402 0.60361 D29 -2.71127 0.00224 0.00000 -0.03134 -0.03138 -2.74265 D30 -2.94937 0.00026 0.00000 -0.00468 -0.00454 -2.95391 D31 0.02297 -0.00249 0.00000 -0.03998 -0.03995 -0.01698 D32 -1.19629 0.00174 0.00000 0.00603 0.00626 -1.19003 D33 1.77604 -0.00101 0.00000 -0.02927 -0.02915 1.74690 D34 2.97882 -0.00144 0.00000 -0.01792 -0.01789 2.96094 D35 -1.07278 -0.00283 0.00000 -0.01457 -0.01451 -1.08728 D36 0.87034 -0.00002 0.00000 -0.01169 -0.01169 0.85865 D37 -1.19654 -0.00089 0.00000 -0.01627 -0.01620 -1.21274 D38 1.03505 -0.00227 0.00000 -0.01292 -0.01282 1.02223 D39 2.97817 0.00053 0.00000 -0.01004 -0.01000 2.96816 D40 0.91945 -0.00103 0.00000 -0.01850 -0.01846 0.90099 D41 -3.13215 -0.00242 0.00000 -0.01516 -0.01508 3.13595 D42 -1.18903 0.00039 0.00000 -0.01228 -0.01226 -1.20129 D43 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D44 2.97292 -0.00272 0.00000 -0.03505 -0.03513 2.93779 D45 -2.97290 0.00272 0.00000 0.03507 0.03515 -2.93775 D46 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D47 -0.59969 -0.00499 0.00000 -0.00393 -0.00399 -0.60368 D48 2.94901 -0.00026 0.00000 0.00481 0.00467 2.95368 D49 1.19653 -0.00174 0.00000 -0.00599 -0.00622 1.19031 D50 2.71130 -0.00224 0.00000 0.03133 0.03137 2.74268 D51 -0.02318 0.00250 0.00000 0.04007 0.04003 0.01686 D52 -1.77566 0.00101 0.00000 0.02927 0.02915 -1.74651 D53 1.07046 0.00284 0.00000 0.01479 0.01473 1.08518 D54 -2.98103 0.00146 0.00000 0.01814 0.01811 -2.96292 D55 -0.87238 0.00003 0.00000 0.01187 0.01186 -0.86052 D56 -1.03728 0.00228 0.00000 0.01310 0.01300 -1.02428 D57 1.19442 0.00090 0.00000 0.01646 0.01639 1.21081 D58 -2.98012 -0.00053 0.00000 0.01018 0.01014 -2.96998 D59 3.12984 0.00243 0.00000 0.01537 0.01529 -3.13806 D60 -0.92165 0.00104 0.00000 0.01872 0.01868 -0.90297 D61 1.18700 -0.00038 0.00000 0.01245 0.01243 1.19943 D62 0.00126 -0.00001 0.00000 -0.00015 -0.00014 0.00112 D63 -1.79109 -0.00128 0.00000 -0.00307 -0.00313 -1.79422 D64 1.85397 0.00212 0.00000 -0.00413 -0.00407 1.84990 D65 1.79283 0.00128 0.00000 0.00289 0.00295 1.79579 D66 0.00048 0.00000 0.00000 -0.00003 -0.00003 0.00045 D67 -2.63764 0.00340 0.00000 -0.00109 -0.00097 -2.63861 D68 -1.85248 -0.00212 0.00000 0.00397 0.00391 -1.84857 D69 2.63835 -0.00340 0.00000 0.00105 0.00092 2.63927 D70 0.00023 0.00000 0.00000 -0.00001 -0.00001 0.00022 D71 1.20514 -0.00097 0.00000 0.00507 0.00541 1.21055 D72 -1.93945 0.00086 0.00000 0.02912 0.02915 -1.91030 D73 -0.45704 -0.00310 0.00000 0.00378 0.00403 -0.45301 D74 2.68155 -0.00127 0.00000 0.02783 0.02777 2.70933 D75 -3.12869 0.00020 0.00000 -0.00013 0.00025 -3.12844 D76 0.00990 0.00203 0.00000 0.02391 0.02399 0.03390 D77 -1.20580 0.00098 0.00000 -0.00499 -0.00533 -1.21114 D78 1.93880 -0.00086 0.00000 -0.02907 -0.02911 1.90969 D79 3.12829 -0.00019 0.00000 0.00019 -0.00019 3.12810 D80 -0.01029 -0.00203 0.00000 -0.02389 -0.02397 -0.03426 D81 0.45650 0.00310 0.00000 -0.00374 -0.00398 0.45252 D82 -2.68209 0.00126 0.00000 -0.02781 -0.02776 -2.70984 D83 0.01649 0.00341 0.00000 0.03899 0.03947 0.05596 D84 -3.12273 0.00203 0.00000 0.02021 0.01909 -3.10365 D85 -0.01634 -0.00341 0.00000 -0.03900 -0.03949 -0.05583 D86 3.12288 -0.00203 0.00000 -0.02024 -0.01912 3.10376 Item Value Threshold Converged? Maximum Force 0.027142 0.000450 NO RMS Force 0.006551 0.000300 NO Maximum Displacement 0.134340 0.001800 NO RMS Displacement 0.031306 0.001200 NO Predicted change in Energy=-1.085485D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971352 -0.772433 1.465650 2 6 0 0.972540 0.775307 1.464153 3 6 0 1.394985 1.364931 0.142235 4 6 0 2.333560 0.698602 -0.641423 5 6 0 2.332524 -0.702117 -0.640029 6 6 0 1.392865 -1.365413 0.144922 7 1 0 1.253091 2.439677 0.031284 8 1 0 -0.006107 1.170143 1.765547 9 1 0 1.686299 1.141821 2.219436 10 1 0 1.684634 -1.138528 2.221584 11 1 0 -0.007871 -1.165183 1.767926 12 1 0 2.920798 1.242260 -1.380889 13 1 0 2.918923 -1.248141 -1.378417 14 1 0 1.249057 -2.440124 0.036126 15 6 0 -0.347963 0.700002 -1.121850 16 1 0 -0.004692 1.337584 -1.925344 17 6 0 -0.348232 -0.700549 -1.121401 18 1 0 -0.004825 -1.338707 -1.924377 19 6 0 -1.460346 -1.139643 -0.250881 20 6 0 -1.459750 1.139975 -0.251351 21 8 0 -1.855191 2.238500 0.043033 22 8 0 -1.856404 -2.237851 0.043839 23 8 0 -2.074012 0.000421 0.287146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547741 0.000000 3 C 2.549355 1.507840 0.000000 4 C 2.908489 2.508328 1.392494 0.000000 5 C 2.508309 2.908594 2.400751 1.400720 0.000000 6 C 1.507853 2.549456 2.730346 2.400709 1.392504 7 H 3.529083 2.214034 1.089735 2.156685 3.389204 8 H 2.195214 1.097490 2.153170 3.389675 3.842050 9 H 2.178006 1.101924 2.109361 2.966464 3.463272 10 H 1.101923 2.177968 3.267246 3.463086 2.966319 11 H 1.097498 2.195219 3.318486 3.841999 3.389709 12 H 3.995261 3.479658 2.159413 1.089598 2.162300 13 H 3.479662 3.995367 3.385693 2.162318 1.089598 14 H 2.214013 3.529125 3.809331 3.389221 2.156793 15 C 3.256350 2.904619 2.253422 2.724221 3.063185 16 H 4.111407 3.572090 2.496944 2.743023 3.357826 17 C 2.905047 3.256943 2.983587 3.062680 2.723632 18 H 3.572936 4.111744 3.679676 3.356284 2.741897 19 C 2.999079 3.539394 3.818422 4.233839 3.837802 20 C 3.537746 2.998662 2.890506 3.838772 4.233877 21 O 4.367940 3.486629 3.366988 4.515019 5.162437 22 O 3.487864 4.370278 4.853993 5.162183 4.513676 23 O 3.355654 3.356676 3.730526 4.558112 4.557496 6 7 8 9 10 6 C 0.000000 7 H 3.809351 0.000000 8 H 3.318523 2.490976 0.000000 9 H 3.267405 2.580718 1.752442 0.000000 10 H 2.109297 4.217486 2.897678 2.280350 0.000000 11 H 2.153206 4.195350 2.335328 2.897644 1.752453 12 H 3.385652 2.491845 4.297911 3.807417 4.491555 13 H 2.159437 4.285121 4.928328 4.491751 3.807295 14 H 1.089735 4.879805 4.195279 4.217624 2.580719 15 C 2.983477 2.630506 2.945329 3.936702 4.323217 16 H 3.680402 2.573911 3.694688 4.480734 5.116832 17 C 2.253227 3.708630 3.457023 4.323752 3.936994 18 H 2.497248 4.436570 4.462049 5.117041 4.481444 19 C 2.889368 4.500432 3.393510 4.605314 4.000498 20 C 3.817252 3.021359 2.486336 4.000302 4.603709 21 O 4.852673 3.114807 2.743639 4.299022 5.355442 22 O 3.365875 5.616794 4.242912 5.357811 4.300004 23 O 3.728936 4.133406 2.798241 4.379095 4.377976 11 12 13 14 15 11 H 0.000000 12 H 4.928278 0.000000 13 H 4.297963 2.490403 0.000000 14 H 2.490879 4.285161 2.492029 0.000000 15 C 3.456210 3.323545 3.812301 3.708339 0.000000 16 H 4.461401 2.977249 3.941146 4.437379 1.081641 17 C 2.946174 3.811614 3.322682 2.630080 1.400552 18 H 3.696380 3.939041 2.975664 2.574667 2.217686 19 C 2.487151 5.113199 4.523396 3.019021 2.319542 20 C 3.391045 4.524989 5.113331 4.498598 1.478991 21 O 4.239446 5.082335 6.080243 5.614795 2.448604 22 O 2.745936 6.079694 5.079969 3.112051 3.502171 23 O 2.796476 5.410419 5.409474 4.130624 2.335365 16 17 18 19 20 16 H 0.000000 17 C 2.217731 0.000000 18 H 2.676292 1.081640 0.000000 19 C 3.325569 1.478989 2.226827 0.000000 20 C 2.226768 2.319481 3.325611 2.279618 0.000000 21 O 2.847894 3.502120 4.482295 3.413815 1.204073 22 O 4.482215 2.448604 2.847925 1.204069 3.413822 23 O 3.311375 2.335312 3.311440 1.402071 1.402099 21 22 23 21 O 0.000000 22 O 4.476351 0.000000 23 O 2.261962 2.261949 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005858 -0.772600 1.446137 2 6 0 1.007070 0.775140 1.444733 3 6 0 1.397207 1.364853 0.112963 4 6 0 2.316384 0.698550 -0.693383 5 6 0 2.315327 -0.702169 -0.692073 6 6 0 1.395045 -1.365491 0.115486 7 1 0 1.252694 2.439612 0.005586 8 1 0 0.036073 1.169989 1.769913 9 1 0 1.739033 1.141567 2.182432 10 1 0 1.737331 -1.138782 2.184441 11 1 0 0.034274 -1.165337 1.772151 12 1 0 2.885454 1.242244 -1.446894 13 1 0 2.883541 -1.248157 -1.444572 14 1 0 1.248586 -2.440189 0.010141 15 6 0 -0.376048 0.700090 -1.108336 16 1 0 -0.052429 1.337723 -1.919905 17 6 0 -0.376360 -0.700462 -1.107990 18 1 0 -0.052644 -1.338569 -1.919145 19 6 0 -1.466954 -1.139582 -0.210668 20 6 0 -1.466279 1.140036 -0.210974 21 8 0 -1.854386 2.238552 0.093043 22 8 0 -1.855757 -2.237799 0.093528 23 8 0 -2.067284 0.000462 0.342240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021276 0.8701947 0.6678595 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.1744362160 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 7.36D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\Exo_product\631Gd_TSberny_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.000027 -0.009476 0.000023 Ang= -1.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678131515 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001516993 -0.004252696 0.005417447 2 6 -0.001504095 0.004261540 0.005411038 3 6 -0.004453101 0.001805988 -0.004672155 4 6 0.006666860 -0.000699761 0.001630218 5 6 0.006661943 0.000698154 0.001631834 6 6 -0.004457629 -0.001801865 -0.004682775 7 1 0.001914828 -0.001324598 0.000444164 8 1 0.003139723 0.000370497 0.000245314 9 1 -0.001650930 -0.000375931 -0.001726198 10 1 -0.001655192 0.000368756 -0.001726475 11 1 0.003135748 -0.000369851 0.000241420 12 1 -0.001937061 -0.000860174 -0.000089742 13 1 -0.001935926 0.000862897 -0.000091192 14 1 0.001932057 0.001321388 0.000438647 15 6 0.001455367 0.003237228 0.000686346 16 1 -0.002875862 -0.000620498 0.000320482 17 6 0.001444467 -0.003235349 0.000707849 18 1 -0.002881271 0.000611950 0.000324673 19 6 -0.007857663 -0.001565868 0.001400418 20 6 -0.007849851 0.001573178 0.001403682 21 8 0.003583101 -0.000587327 -0.003095849 22 8 0.003585579 0.000578068 -0.003091481 23 8 0.007055901 0.000004275 -0.001127666 ------------------------------------------------------------------- Cartesian Forces: Max 0.007857663 RMS 0.002971032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005509923 RMS 0.001337622 Search for a saddle point. Step number 2 out of a maximum of 138 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 --- -0.03075 0.00108 0.00223 0.00516 0.00931 Eigenvalues --- 0.01412 0.01417 0.01465 0.01646 0.01776 Eigenvalues --- 0.02073 0.02356 0.02935 0.03453 0.03483 Eigenvalues --- 0.03629 0.03866 0.03919 0.04139 0.04355 Eigenvalues --- 0.04689 0.04700 0.05178 0.05340 0.07040 Eigenvalues --- 0.07351 0.07627 0.07882 0.08387 0.09088 Eigenvalues --- 0.10576 0.10905 0.11862 0.11971 0.12861 Eigenvalues --- 0.12910 0.15012 0.17904 0.18330 0.22923 Eigenvalues --- 0.24104 0.26538 0.26811 0.27335 0.27747 Eigenvalues --- 0.28074 0.29048 0.29371 0.29412 0.31245 Eigenvalues --- 0.31896 0.32906 0.32954 0.33374 0.33408 Eigenvalues --- 0.34722 0.34871 0.35263 0.40139 0.41398 Eigenvalues --- 0.44534 0.80620 0.82200 Eigenvectors required to have negative eigenvalues: R10 R16 D67 D69 D47 1 0.55079 0.55066 -0.14866 0.14842 0.14058 D28 D29 D50 D19 D10 1 -0.14056 -0.13585 0.13583 0.13437 -0.13433 RFO step: Lambda0=5.630727393D-05 Lambda=-2.27039359D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01914637 RMS(Int)= 0.00036633 Iteration 2 RMS(Cart)= 0.00042171 RMS(Int)= 0.00013565 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00013565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92481 0.00416 0.00000 0.01784 0.01771 2.94252 R2 2.84943 0.00342 0.00000 0.01184 0.01179 2.86122 R3 2.08233 -0.00238 0.00000 -0.00716 -0.00716 2.07517 R4 2.07397 -0.00260 0.00000 -0.00695 -0.00695 2.06702 R5 2.84940 0.00342 0.00000 0.01184 0.01179 2.86119 R6 2.07396 -0.00260 0.00000 -0.00693 -0.00693 2.06703 R7 2.08234 -0.00238 0.00000 -0.00716 -0.00716 2.07517 R8 2.63143 0.00250 0.00000 -0.00210 -0.00205 2.62938 R9 2.05930 -0.00160 0.00000 -0.00440 -0.00440 2.05490 R10 4.25835 0.00244 0.00000 0.05911 0.05913 4.31748 R11 2.64698 -0.00120 0.00000 0.00425 0.00435 2.65133 R12 2.05904 -0.00141 0.00000 -0.00372 -0.00372 2.05532 R13 2.63145 0.00249 0.00000 -0.00211 -0.00207 2.62938 R14 2.05904 -0.00141 0.00000 -0.00372 -0.00372 2.05532 R15 2.05930 -0.00160 0.00000 -0.00440 -0.00440 2.05490 R16 4.25798 0.00243 0.00000 0.05904 0.05904 4.31703 R17 2.04401 -0.00152 0.00000 -0.00285 -0.00285 2.04115 R18 2.64666 0.00182 0.00000 -0.00471 -0.00466 2.64200 R19 2.79489 -0.00107 0.00000 0.00060 0.00061 2.79550 R20 2.04400 -0.00152 0.00000 -0.00284 -0.00284 2.04116 R21 2.79488 -0.00107 0.00000 0.00063 0.00063 2.79552 R22 2.27536 -0.00246 0.00000 -0.00303 -0.00303 2.27233 R23 2.64953 -0.00013 0.00000 -0.00424 -0.00426 2.64527 R24 2.27537 -0.00247 0.00000 -0.00303 -0.00303 2.27234 R25 2.64958 -0.00014 0.00000 -0.00427 -0.00429 2.64530 A1 1.97382 -0.00082 0.00000 -0.00389 -0.00390 1.96992 A2 1.90964 0.00060 0.00000 -0.00210 -0.00214 1.90750 A3 1.93779 0.00078 0.00000 0.01096 0.01095 1.94874 A4 1.86426 -0.00015 0.00000 -0.00605 -0.00607 1.85819 A5 1.92829 0.00021 0.00000 0.00439 0.00437 1.93266 A6 1.84389 -0.00064 0.00000 -0.00415 -0.00413 1.83976 A7 1.97371 -0.00083 0.00000 -0.00384 -0.00385 1.96987 A8 1.93779 0.00078 0.00000 0.01098 0.01097 1.94876 A9 1.90969 0.00060 0.00000 -0.00214 -0.00218 1.90751 A10 1.92827 0.00021 0.00000 0.00438 0.00436 1.93263 A11 1.86436 -0.00014 0.00000 -0.00609 -0.00612 1.85825 A12 1.84388 -0.00064 0.00000 -0.00414 -0.00412 1.83976 A13 2.08875 -0.00026 0.00000 -0.00463 -0.00464 2.08411 A14 2.02466 -0.00014 0.00000 0.00211 0.00193 2.02659 A15 1.73119 0.00037 0.00000 -0.00117 -0.00113 1.73006 A16 2.09717 -0.00026 0.00000 -0.00865 -0.00889 2.08828 A17 1.63528 0.00111 0.00000 0.01650 0.01648 1.65176 A18 1.70438 0.00015 0.00000 0.01188 0.01197 1.71635 A19 2.06855 0.00029 0.00000 0.00098 0.00089 2.06944 A20 2.10185 -0.00026 0.00000 -0.00407 -0.00450 2.09735 A21 2.09443 -0.00025 0.00000 -0.00536 -0.00581 2.08861 A22 2.06848 0.00029 0.00000 0.00101 0.00092 2.06940 A23 2.09445 -0.00025 0.00000 -0.00537 -0.00582 2.08863 A24 2.10187 -0.00026 0.00000 -0.00408 -0.00451 2.09736 A25 2.08869 -0.00026 0.00000 -0.00460 -0.00461 2.08408 A26 2.02461 -0.00014 0.00000 0.00212 0.00194 2.02655 A27 1.73170 0.00037 0.00000 -0.00138 -0.00134 1.73036 A28 2.09733 -0.00026 0.00000 -0.00877 -0.00902 2.08831 A29 1.63491 0.00112 0.00000 0.01675 0.01672 1.65164 A30 1.70411 0.00015 0.00000 0.01206 0.01215 1.71626 A31 1.56810 0.00067 0.00000 0.01650 0.01646 1.58456 A32 1.87030 -0.00009 0.00000 -0.00285 -0.00285 1.86745 A33 1.73501 0.00050 0.00000 -0.00092 -0.00080 1.73421 A34 2.20155 -0.00041 0.00000 0.00448 0.00449 2.20605 A35 2.09490 -0.00062 0.00000 -0.01239 -0.01231 2.08259 A36 1.87250 0.00045 0.00000 0.00020 -0.00005 1.87245 A37 1.87036 -0.00009 0.00000 -0.00288 -0.00288 1.86748 A38 1.56859 0.00067 0.00000 0.01631 0.01627 1.58487 A39 1.73416 0.00051 0.00000 -0.00046 -0.00034 1.73382 A40 2.20147 -0.00041 0.00000 0.00452 0.00453 2.20601 A41 1.87258 0.00045 0.00000 0.00014 -0.00010 1.87248 A42 2.09500 -0.00062 0.00000 -0.01248 -0.01240 2.08260 A43 2.29454 -0.00380 0.00000 -0.01767 -0.01742 2.27712 A44 1.88975 -0.00173 0.00000 -0.00332 -0.00382 1.88593 A45 2.09872 0.00551 0.00000 0.02091 0.02115 2.11987 A46 2.29453 -0.00380 0.00000 -0.01766 -0.01741 2.27712 A47 1.88978 -0.00172 0.00000 -0.00333 -0.00383 1.88595 A48 2.09870 0.00551 0.00000 0.02091 0.02115 2.11985 A49 1.89836 0.00245 0.00000 0.00225 0.00147 1.89983 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D2 2.17894 0.00026 0.00000 0.01154 0.01155 2.19049 D3 -2.07576 0.00030 0.00000 0.01160 0.01160 -2.06417 D4 2.07566 -0.00030 0.00000 -0.01153 -0.01153 2.06413 D5 -2.02858 -0.00004 0.00000 0.00000 0.00002 -2.02856 D6 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D7 -2.17907 -0.00026 0.00000 -0.01147 -0.01149 -2.19055 D8 -0.00012 0.00000 0.00000 0.00006 0.00006 -0.00006 D9 2.02836 0.00004 0.00000 0.00011 0.00010 2.02846 D10 0.57308 0.00127 0.00000 0.01228 0.01229 0.58537 D11 -2.96753 -0.00053 0.00000 -0.01914 -0.01919 -2.98672 D12 -1.16569 -0.00021 0.00000 -0.00545 -0.00541 -1.17110 D13 -1.52864 0.00111 0.00000 0.02129 0.02128 -1.50736 D14 1.21393 -0.00068 0.00000 -0.01013 -0.01019 1.20374 D15 3.01577 -0.00036 0.00000 0.00356 0.00359 3.01936 D16 2.75728 0.00184 0.00000 0.02729 0.02730 2.78458 D17 -0.78333 0.00004 0.00000 -0.00413 -0.00417 -0.78751 D18 1.01851 0.00037 0.00000 0.00957 0.00961 1.02812 D19 -0.57304 -0.00127 0.00000 -0.01231 -0.01232 -0.58536 D20 2.96777 0.00053 0.00000 0.01885 0.01890 2.98666 D21 1.16587 0.00020 0.00000 0.00525 0.00521 1.17109 D22 -2.75714 -0.00184 0.00000 -0.02738 -0.02739 -2.78453 D23 0.78366 -0.00004 0.00000 0.00378 0.00382 0.78749 D24 -1.01823 -0.00037 0.00000 -0.00982 -0.00986 -1.02809 D25 1.52875 -0.00112 0.00000 -0.02137 -0.02136 1.50739 D26 -1.21363 0.00068 0.00000 0.00979 0.00986 -1.20378 D27 -3.01552 0.00035 0.00000 -0.00381 -0.00383 -3.01935 D28 0.60361 0.00170 0.00000 0.01467 0.01469 0.61829 D29 -2.74265 0.00045 0.00000 -0.03246 -0.03248 -2.77513 D30 -2.95391 -0.00014 0.00000 -0.01528 -0.01511 -2.96902 D31 -0.01698 -0.00139 0.00000 -0.06241 -0.06228 -0.07926 D32 -1.19003 0.00066 0.00000 0.00705 0.00709 -1.18294 D33 1.74690 -0.00060 0.00000 -0.04007 -0.04007 1.70683 D34 2.96094 -0.00058 0.00000 -0.01584 -0.01589 2.94504 D35 -1.08728 -0.00078 0.00000 -0.00528 -0.00525 -1.09254 D36 0.85865 -0.00012 0.00000 -0.00629 -0.00647 0.85218 D37 -1.21274 -0.00053 0.00000 -0.01705 -0.01706 -1.22980 D38 1.02223 -0.00073 0.00000 -0.00649 -0.00642 1.01580 D39 2.96816 -0.00007 0.00000 -0.00750 -0.00764 2.96052 D40 0.90099 -0.00056 0.00000 -0.02079 -0.02071 0.88028 D41 3.13595 -0.00076 0.00000 -0.01023 -0.01007 3.12588 D42 -1.20129 -0.00010 0.00000 -0.01123 -0.01129 -1.21258 D43 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D44 2.93779 -0.00125 0.00000 -0.04672 -0.04672 2.89107 D45 -2.93775 0.00125 0.00000 0.04673 0.04674 -2.89101 D46 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D47 -0.60368 -0.00170 0.00000 -0.01463 -0.01465 -0.61833 D48 2.95368 0.00014 0.00000 0.01556 0.01539 2.96907 D49 1.19031 -0.00066 0.00000 -0.00711 -0.00716 1.18316 D50 2.74268 -0.00045 0.00000 0.03241 0.03244 2.77512 D51 0.01686 0.00139 0.00000 0.06261 0.06247 0.07933 D52 -1.74651 0.00059 0.00000 0.03993 0.03993 -1.70658 D53 1.08518 0.00079 0.00000 0.00633 0.00630 1.09148 D54 -2.96292 0.00059 0.00000 0.01686 0.01691 -2.94601 D55 -0.86052 0.00013 0.00000 0.00722 0.00740 -0.85312 D56 -1.02428 0.00074 0.00000 0.00749 0.00742 -1.01686 D57 1.21081 0.00054 0.00000 0.01802 0.01803 1.22884 D58 -2.96998 0.00008 0.00000 0.00837 0.00852 -2.96146 D59 -3.13806 0.00077 0.00000 0.01129 0.01113 -3.12692 D60 -0.90297 0.00056 0.00000 0.02182 0.02174 -0.88123 D61 1.19943 0.00010 0.00000 0.01217 0.01223 1.21166 D62 0.00112 -0.00001 0.00000 -0.00056 -0.00056 0.00056 D63 -1.79422 -0.00062 0.00000 -0.02207 -0.02211 -1.81634 D64 1.84990 0.00071 0.00000 -0.00220 -0.00216 1.84774 D65 1.79579 0.00062 0.00000 0.02120 0.02125 1.81703 D66 0.00045 0.00000 0.00000 -0.00031 -0.00031 0.00014 D67 -2.63861 0.00133 0.00000 0.01956 0.01964 -2.61897 D68 -1.84857 -0.00072 0.00000 0.00157 0.00153 -1.84704 D69 2.63927 -0.00133 0.00000 -0.01994 -0.02002 2.61925 D70 0.00022 0.00000 0.00000 -0.00007 -0.00007 0.00014 D71 1.21055 0.00007 0.00000 0.03727 0.03727 1.24782 D72 -1.91030 0.00066 0.00000 0.04157 0.04153 -1.86877 D73 -0.45301 -0.00089 0.00000 0.02115 0.02121 -0.43180 D74 2.70933 -0.00030 0.00000 0.02545 0.02547 2.73479 D75 -3.12844 0.00030 0.00000 0.03386 0.03384 -3.09460 D76 0.03390 0.00089 0.00000 0.03816 0.03810 0.07200 D77 -1.21114 -0.00006 0.00000 -0.03704 -0.03704 -1.24818 D78 1.90969 -0.00065 0.00000 -0.04132 -0.04128 1.86841 D79 3.12810 -0.00030 0.00000 -0.03376 -0.03373 3.09436 D80 -0.03426 -0.00089 0.00000 -0.03804 -0.03798 -0.07224 D81 0.45252 0.00089 0.00000 -0.02087 -0.02093 0.43159 D82 -2.70984 0.00030 0.00000 -0.02515 -0.02517 -2.73501 D83 0.05596 0.00155 0.00000 0.06260 0.06262 0.11858 D84 -3.10365 0.00092 0.00000 0.05838 0.05833 -3.04531 D85 -0.05583 -0.00155 0.00000 -0.06264 -0.06267 -0.11850 D86 3.10376 -0.00092 0.00000 -0.05841 -0.05836 3.04539 Item Value Threshold Converged? Maximum Force 0.005510 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.080179 0.001800 NO RMS Displacement 0.019151 0.001200 NO Predicted change in Energy=-1.182025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974446 -0.777331 1.475784 2 6 0 0.975465 0.779781 1.474427 3 6 0 1.403977 1.366656 0.146125 4 6 0 2.354579 0.699953 -0.620608 5 6 0 2.353690 -0.703068 -0.619365 6 6 0 1.402191 -1.367158 0.148526 7 1 0 1.281594 2.441522 0.035955 8 1 0 0.006882 1.184332 1.782053 9 1 0 1.693875 1.142769 2.221437 10 1 0 1.692413 -1.139946 2.223399 11 1 0 0.005349 -1.180057 1.784176 12 1 0 2.920325 1.237282 -1.378334 13 1 0 2.918760 -1.242475 -1.376118 14 1 0 1.278423 -2.442067 0.040341 15 6 0 -0.367040 0.698624 -1.133380 16 1 0 -0.044215 1.338991 -1.941094 17 6 0 -0.367484 -0.699463 -1.132585 18 1 0 -0.044945 -1.340922 -1.939549 19 6 0 -1.476527 -1.138158 -0.257389 20 6 0 -1.475679 1.138983 -0.258526 21 8 0 -1.873811 2.243644 0.000604 22 8 0 -1.875510 -2.242268 0.002755 23 8 0 -2.051524 0.000907 0.318285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557113 0.000000 3 C 2.559135 1.514078 0.000000 4 C 2.912386 2.509482 1.391408 0.000000 5 C 2.509478 2.912441 2.402434 1.403022 0.000000 6 C 1.514092 2.559190 2.733816 2.402407 1.391410 7 H 3.539556 2.219076 1.087406 2.148357 3.386338 8 H 2.208643 1.093823 2.159022 3.393978 3.851831 9 H 2.181825 1.098134 2.107389 2.951244 3.451468 10 H 1.098133 2.181817 3.268229 3.451387 2.951179 11 H 1.093821 2.208627 3.335435 3.851793 3.394000 12 H 3.998888 3.482821 2.154072 1.087631 2.159182 13 H 3.482824 3.998940 3.379254 2.159195 1.087630 14 H 2.219064 3.539589 3.812260 3.386333 2.148378 15 C 3.284168 2.934206 2.284710 2.769503 3.103438 16 H 4.146268 3.608080 2.540572 2.811808 3.415688 17 C 2.934353 3.284538 3.006996 3.103243 2.769151 18 H 3.608502 4.146547 3.712194 3.415039 2.811262 19 C 3.023467 3.562295 3.838518 4.264734 3.871808 20 C 3.561348 3.023286 2.916847 3.872303 4.264672 21 O 4.406246 3.526105 3.396200 4.544025 5.190302 22 O 3.526769 4.407568 4.878516 5.190270 4.543381 23 O 3.331959 3.332562 3.719596 4.558940 4.558584 6 7 8 9 10 6 C 0.000000 7 H 3.812251 0.000000 8 H 3.335476 2.500854 0.000000 9 H 3.268298 2.575474 1.743769 0.000000 10 H 2.107357 4.216704 2.904836 2.282716 0.000000 11 H 2.159057 4.219113 2.364391 2.904796 1.743763 12 H 3.379222 2.477065 4.298721 3.804139 4.486810 13 H 2.154081 4.271545 4.933809 4.486885 3.804072 14 H 1.087406 4.883592 4.219141 4.216732 2.575393 15 C 3.006812 2.668901 2.979174 3.962251 4.346223 16 H 3.712391 2.623369 3.726707 4.515099 5.148204 17 C 2.284472 3.735068 3.490551 4.346549 3.962301 18 H 2.540659 4.468691 4.497768 5.148400 4.515411 19 C 2.916201 4.528509 3.428380 4.625869 4.024487 20 C 3.837783 3.063638 2.522698 4.024463 4.624962 21 O 4.877700 3.161800 2.798697 4.344238 5.395132 22 O 3.395643 5.648566 4.295450 5.396437 4.344703 23 O 3.718679 4.140771 2.789292 4.353602 4.352938 11 12 13 14 15 11 H 0.000000 12 H 4.933771 0.000000 13 H 4.298758 2.479759 0.000000 14 H 2.500869 4.271545 2.477112 0.000000 15 C 3.490022 3.340198 3.824038 3.734851 0.000000 16 H 4.497299 3.019195 3.970187 4.468988 1.080133 17 C 2.979509 3.823751 3.339696 2.668602 1.398088 18 H 3.727538 3.969247 3.018392 2.623698 2.216619 19 C 2.523035 5.121675 4.536627 3.062446 2.317778 20 C 3.426956 4.537454 5.121665 4.527507 1.479313 21 O 4.293495 5.089005 6.084169 5.647481 2.437901 22 O 2.799890 6.083972 5.087819 3.160479 3.495015 23 O 2.788233 5.396891 5.396362 4.139314 2.330585 16 17 18 19 20 16 H 0.000000 17 C 2.216639 0.000000 18 H 2.679913 1.080135 0.000000 19 C 3.320038 1.479323 2.218153 0.000000 20 C 2.218136 2.317749 3.320056 2.277142 0.000000 21 O 2.817092 3.494998 4.467443 3.414818 1.202469 22 O 4.467394 2.437906 2.817080 1.202464 3.414819 23 O 3.305231 2.330565 3.305250 1.399819 1.399830 21 22 23 21 O 0.000000 22 O 4.485912 0.000000 23 O 2.272085 2.272086 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029060 -0.777910 1.445165 2 6 0 1.029810 0.779202 1.444429 3 6 0 1.408826 1.366698 0.101437 4 6 0 2.330517 0.700462 -0.700207 5 6 0 2.329871 -0.702560 -0.699525 6 6 0 1.407513 -1.367117 0.102747 7 1 0 1.282302 2.441590 -0.003677 8 1 0 0.073210 1.183475 1.787834 9 1 0 1.775303 1.141990 2.164515 10 1 0 1.774234 -1.140726 2.165565 11 1 0 0.072087 -1.180916 1.789014 12 1 0 2.867780 1.238195 -1.478109 13 1 0 2.866645 -1.241563 -1.476885 14 1 0 1.279979 -2.442000 -0.001240 15 6 0 -0.408202 0.698924 -1.111982 16 1 0 -0.115557 1.339678 -1.930811 17 6 0 -0.408422 -0.699164 -1.111762 18 1 0 -0.115855 -1.340235 -1.930373 19 6 0 -1.484280 -1.138396 -0.196337 20 6 0 -1.483793 1.138746 -0.196542 21 8 0 -1.872223 2.243236 0.077599 22 8 0 -1.873215 -2.242676 0.077917 23 8 0 -2.037754 0.000340 0.400688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1963923 0.8601108 0.6619529 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.7089845973 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 7.69D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\Exo_product\631Gd_TSberny_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000126 -0.004435 -0.000063 Ang= -0.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679320194 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080202 -0.000472501 0.000414611 2 6 -0.000079024 0.000472158 0.000415814 3 6 -0.000501780 -0.000080147 -0.000264067 4 6 0.000591525 -0.000163135 0.000102230 5 6 0.000594347 0.000170545 0.000106408 6 6 -0.000502496 0.000074616 -0.000265247 7 1 0.000087792 0.000049242 0.000061899 8 1 0.000275003 0.000002210 0.000014594 9 1 -0.000054905 -0.000082070 -0.000062623 10 1 -0.000056013 0.000081176 -0.000062707 11 1 0.000271561 -0.000003040 0.000012309 12 1 0.000035042 0.000013360 -0.000018474 13 1 0.000035122 -0.000013204 -0.000018601 14 1 0.000089717 -0.000049603 0.000059935 15 6 0.000127995 0.000552528 -0.000096419 16 1 -0.000369966 -0.000058368 -0.000103344 17 6 0.000124465 -0.000552707 -0.000086608 18 1 -0.000371658 0.000055830 -0.000100637 19 6 -0.000187861 -0.000531287 0.000139186 20 6 -0.000184921 0.000538303 0.000139267 21 8 0.000096774 -0.000396469 -0.000272502 22 8 0.000097409 0.000392904 -0.000270448 23 8 -0.000037927 -0.000000340 0.000155424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594347 RMS 0.000258053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455004 RMS 0.000128264 Search for a saddle point. Step number 3 out of a maximum of 138 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 --- -0.03041 0.00108 0.00223 0.00516 0.00995 Eigenvalues --- 0.01412 0.01465 0.01477 0.01700 0.01775 Eigenvalues --- 0.02072 0.02356 0.02891 0.03436 0.03483 Eigenvalues --- 0.03628 0.03891 0.03918 0.04137 0.04357 Eigenvalues --- 0.04679 0.04699 0.05176 0.05337 0.06878 Eigenvalues --- 0.07349 0.07626 0.07860 0.08386 0.09079 Eigenvalues --- 0.10575 0.10898 0.11837 0.11924 0.12858 Eigenvalues --- 0.12900 0.15008 0.17899 0.18325 0.22889 Eigenvalues --- 0.24082 0.26534 0.26810 0.27315 0.27747 Eigenvalues --- 0.28053 0.29040 0.29352 0.29412 0.31254 Eigenvalues --- 0.31896 0.32899 0.32954 0.33375 0.33408 Eigenvalues --- 0.34695 0.34871 0.35184 0.40135 0.41383 Eigenvalues --- 0.44497 0.80617 0.82167 Eigenvectors required to have negative eigenvalues: R10 R16 D67 D69 D47 1 0.55353 0.55340 -0.14867 0.14848 0.13943 D28 D19 D10 D29 D50 1 -0.13941 0.13305 -0.13303 -0.13118 0.13117 RFO step: Lambda0=5.955979769D-07 Lambda=-2.88255939D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00321371 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94252 0.00030 0.00000 0.00180 0.00180 2.94432 R2 2.86122 0.00024 0.00000 0.00085 0.00085 2.86207 R3 2.07517 -0.00011 0.00000 -0.00037 -0.00037 2.07480 R4 2.06702 -0.00024 0.00000 -0.00072 -0.00072 2.06630 R5 2.86119 0.00025 0.00000 0.00087 0.00087 2.86207 R6 2.06703 -0.00024 0.00000 -0.00073 -0.00073 2.06630 R7 2.07517 -0.00011 0.00000 -0.00038 -0.00038 2.07480 R8 2.62938 0.00041 0.00000 0.00009 0.00009 2.62947 R9 2.05490 0.00003 0.00000 0.00015 0.00015 2.05505 R10 4.31748 0.00041 0.00000 0.00915 0.00915 4.32662 R11 2.65133 -0.00009 0.00000 0.00068 0.00068 2.65201 R12 2.05532 0.00004 0.00000 0.00013 0.00013 2.05546 R13 2.62938 0.00041 0.00000 0.00006 0.00006 2.62945 R14 2.05532 0.00004 0.00000 0.00013 0.00013 2.05546 R15 2.05490 0.00003 0.00000 0.00015 0.00015 2.05505 R16 4.31703 0.00041 0.00000 0.00963 0.00963 4.32666 R17 2.04115 -0.00007 0.00000 0.00001 0.00001 2.04116 R18 2.64200 0.00044 0.00000 0.00006 0.00006 2.64206 R19 2.79550 0.00003 0.00000 0.00038 0.00038 2.79588 R20 2.04116 -0.00007 0.00000 0.00000 0.00000 2.04116 R21 2.79552 0.00003 0.00000 0.00035 0.00035 2.79586 R22 2.27233 -0.00045 0.00000 -0.00063 -0.00063 2.27170 R23 2.64527 0.00021 0.00000 0.00068 0.00068 2.64595 R24 2.27234 -0.00046 0.00000 -0.00064 -0.00064 2.27169 R25 2.64530 0.00021 0.00000 0.00064 0.00064 2.64594 A1 1.96992 -0.00004 0.00000 -0.00041 -0.00041 1.96951 A2 1.90750 0.00000 0.00000 -0.00095 -0.00095 1.90654 A3 1.94874 0.00003 0.00000 0.00088 0.00088 1.94962 A4 1.85819 0.00002 0.00000 -0.00048 -0.00048 1.85771 A5 1.93266 0.00002 0.00000 0.00080 0.00080 1.93346 A6 1.83976 -0.00003 0.00000 0.00008 0.00008 1.83984 A7 1.96987 -0.00004 0.00000 -0.00036 -0.00036 1.96950 A8 1.94876 0.00003 0.00000 0.00087 0.00087 1.94963 A9 1.90751 0.00000 0.00000 -0.00097 -0.00097 1.90654 A10 1.93263 0.00002 0.00000 0.00082 0.00082 1.93345 A11 1.85825 0.00002 0.00000 -0.00052 -0.00052 1.85773 A12 1.83976 -0.00003 0.00000 0.00007 0.00007 1.83984 A13 2.08411 -0.00007 0.00000 -0.00101 -0.00101 2.08310 A14 2.02659 -0.00003 0.00000 -0.00021 -0.00021 2.02637 A15 1.73006 0.00006 0.00000 0.00031 0.00031 1.73037 A16 2.08828 0.00000 0.00000 -0.00043 -0.00043 2.08785 A17 1.65176 0.00018 0.00000 0.00274 0.00274 1.65451 A18 1.71635 -0.00002 0.00000 0.00071 0.00072 1.71707 A19 2.06944 -0.00001 0.00000 -0.00008 -0.00009 2.06936 A20 2.09735 0.00002 0.00000 0.00013 0.00013 2.09747 A21 2.08861 -0.00002 0.00000 -0.00022 -0.00022 2.08839 A22 2.06940 -0.00001 0.00000 -0.00005 -0.00005 2.06935 A23 2.08863 -0.00002 0.00000 -0.00024 -0.00023 2.08840 A24 2.09736 0.00002 0.00000 0.00012 0.00012 2.09748 A25 2.08408 -0.00007 0.00000 -0.00098 -0.00099 2.08310 A26 2.02655 -0.00003 0.00000 -0.00017 -0.00017 2.02638 A27 1.73036 0.00006 0.00000 0.00007 0.00007 1.73043 A28 2.08831 0.00001 0.00000 -0.00046 -0.00046 2.08785 A29 1.65164 0.00018 0.00000 0.00282 0.00282 1.65446 A30 1.71626 -0.00002 0.00000 0.00077 0.00078 1.71704 A31 1.58456 0.00014 0.00000 0.00381 0.00381 1.58837 A32 1.86745 -0.00005 0.00000 -0.00059 -0.00059 1.86685 A33 1.73421 0.00007 0.00000 -0.00114 -0.00114 1.73307 A34 2.20605 -0.00003 0.00000 0.00001 0.00001 2.20605 A35 2.08259 -0.00005 0.00000 -0.00136 -0.00136 2.08123 A36 1.87245 -0.00001 0.00000 0.00000 0.00000 1.87245 A37 1.86748 -0.00005 0.00000 -0.00064 -0.00064 1.86683 A38 1.58487 0.00014 0.00000 0.00354 0.00354 1.58841 A39 1.73382 0.00007 0.00000 -0.00084 -0.00084 1.73298 A40 2.20601 -0.00003 0.00000 0.00005 0.00005 2.20606 A41 1.87248 -0.00001 0.00000 -0.00001 -0.00001 1.87247 A42 2.08260 -0.00005 0.00000 -0.00136 -0.00136 2.08124 A43 2.27712 -0.00008 0.00000 -0.00042 -0.00042 2.27670 A44 1.88593 -0.00002 0.00000 -0.00006 -0.00006 1.88586 A45 2.11987 0.00009 0.00000 0.00056 0.00056 2.12043 A46 2.27712 -0.00008 0.00000 -0.00043 -0.00043 2.27669 A47 1.88595 -0.00002 0.00000 -0.00008 -0.00008 1.88587 A48 2.11985 0.00009 0.00000 0.00059 0.00059 2.12044 A49 1.89983 0.00004 0.00000 -0.00054 -0.00055 1.89929 D1 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D2 2.19049 0.00002 0.00000 0.00146 0.00146 2.19195 D3 -2.06417 0.00000 0.00000 0.00146 0.00146 -2.06271 D4 2.06413 0.00000 0.00000 -0.00155 -0.00155 2.06259 D5 -2.02856 0.00002 0.00000 -0.00003 -0.00003 -2.02860 D6 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00007 D7 -2.19055 -0.00002 0.00000 -0.00152 -0.00151 -2.19207 D8 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00007 D9 2.02846 -0.00002 0.00000 0.00000 0.00000 2.02846 D10 0.58537 0.00019 0.00000 0.00241 0.00241 0.58778 D11 -2.98672 -0.00004 0.00000 -0.00157 -0.00157 -2.98829 D12 -1.17110 -0.00004 0.00000 -0.00069 -0.00069 -1.17179 D13 -1.50736 0.00020 0.00000 0.00414 0.00414 -1.50322 D14 1.20374 -0.00004 0.00000 0.00016 0.00016 1.20389 D15 3.01936 -0.00003 0.00000 0.00104 0.00104 3.02040 D16 2.78458 0.00022 0.00000 0.00391 0.00391 2.78849 D17 -0.78751 -0.00002 0.00000 -0.00007 -0.00007 -0.78758 D18 1.02812 -0.00001 0.00000 0.00081 0.00081 1.02893 D19 -0.58536 -0.00019 0.00000 -0.00235 -0.00235 -0.58771 D20 2.98666 0.00004 0.00000 0.00172 0.00172 2.98838 D21 1.17109 0.00004 0.00000 0.00079 0.00079 1.17188 D22 -2.78453 -0.00022 0.00000 -0.00388 -0.00388 -2.78842 D23 0.78749 0.00002 0.00000 0.00019 0.00019 0.78768 D24 -1.02809 0.00001 0.00000 -0.00074 -0.00074 -1.02883 D25 1.50739 -0.00020 0.00000 -0.00409 -0.00409 1.50330 D26 -1.20378 0.00004 0.00000 -0.00002 -0.00002 -1.20380 D27 -3.01935 0.00003 0.00000 -0.00095 -0.00095 -3.02030 D28 0.61829 0.00021 0.00000 0.00268 0.00268 0.62097 D29 -2.77513 0.00016 0.00000 0.00184 0.00184 -2.77329 D30 -2.96902 -0.00004 0.00000 -0.00149 -0.00149 -2.97051 D31 -0.07926 -0.00009 0.00000 -0.00233 -0.00233 -0.08159 D32 -1.18294 0.00005 0.00000 0.00090 0.00090 -1.18203 D33 1.70683 0.00000 0.00000 0.00006 0.00006 1.70689 D34 2.94504 -0.00005 0.00000 -0.00150 -0.00150 2.94354 D35 -1.09254 -0.00003 0.00000 -0.00011 -0.00011 -1.09265 D36 0.85218 -0.00003 0.00000 -0.00074 -0.00074 0.85144 D37 -1.22980 -0.00006 0.00000 -0.00184 -0.00184 -1.23164 D38 1.01580 -0.00005 0.00000 -0.00045 -0.00045 1.01535 D39 2.96052 -0.00005 0.00000 -0.00108 -0.00108 2.95945 D40 0.88028 -0.00002 0.00000 -0.00154 -0.00154 0.87873 D41 3.12588 -0.00001 0.00000 -0.00016 -0.00016 3.12573 D42 -1.21258 -0.00001 0.00000 -0.00079 -0.00078 -1.21337 D43 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D44 2.89107 -0.00005 0.00000 -0.00079 -0.00080 2.89027 D45 -2.89101 0.00005 0.00000 0.00070 0.00070 -2.89031 D46 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D47 -0.61833 -0.00021 0.00000 -0.00261 -0.00261 -0.62094 D48 2.96907 0.00004 0.00000 0.00145 0.00145 2.97052 D49 1.18316 -0.00005 0.00000 -0.00105 -0.00105 1.18211 D50 2.77512 -0.00016 0.00000 -0.00184 -0.00184 2.77328 D51 0.07933 0.00009 0.00000 0.00222 0.00222 0.08156 D52 -1.70658 0.00000 0.00000 -0.00028 -0.00028 -1.70686 D53 1.09148 0.00004 0.00000 0.00099 0.00099 1.09248 D54 -2.94601 0.00005 0.00000 0.00231 0.00231 -2.94370 D55 -0.85312 0.00003 0.00000 0.00153 0.00153 -0.85159 D56 -1.01686 0.00006 0.00000 0.00133 0.00133 -1.01553 D57 1.22884 0.00006 0.00000 0.00264 0.00264 1.23148 D58 -2.96146 0.00005 0.00000 0.00186 0.00186 -2.95959 D59 -3.12692 0.00001 0.00000 0.00104 0.00103 -3.12589 D60 -0.88123 0.00002 0.00000 0.00235 0.00235 -0.87888 D61 1.21166 0.00001 0.00000 0.00157 0.00157 1.21323 D62 0.00056 0.00000 0.00000 -0.00047 -0.00047 0.00009 D63 -1.81634 -0.00013 0.00000 -0.00471 -0.00471 -1.82104 D64 1.84774 0.00006 0.00000 -0.00169 -0.00169 1.84605 D65 1.81703 0.00013 0.00000 0.00414 0.00414 1.82117 D66 0.00014 0.00000 0.00000 -0.00009 -0.00009 0.00005 D67 -2.61897 0.00019 0.00000 0.00293 0.00293 -2.61605 D68 -1.84704 -0.00006 0.00000 0.00106 0.00106 -1.84598 D69 2.61925 -0.00019 0.00000 -0.00318 -0.00318 2.61608 D70 0.00014 0.00000 0.00000 -0.00016 -0.00016 -0.00002 D71 1.24782 0.00014 0.00000 0.00819 0.00819 1.25601 D72 -1.86877 0.00005 0.00000 0.00430 0.00430 -1.86446 D73 -0.43180 -0.00006 0.00000 0.00471 0.00471 -0.42710 D74 2.73479 -0.00014 0.00000 0.00082 0.00082 2.73561 D75 -3.09460 0.00011 0.00000 0.00709 0.00709 -3.08751 D76 0.07200 0.00002 0.00000 0.00320 0.00320 0.07520 D77 -1.24818 -0.00013 0.00000 -0.00789 -0.00789 -1.25606 D78 1.86841 -0.00005 0.00000 -0.00397 -0.00397 1.86444 D79 3.09436 -0.00011 0.00000 -0.00685 -0.00685 3.08751 D80 -0.07224 -0.00002 0.00000 -0.00293 -0.00293 -0.07517 D81 0.43159 0.00006 0.00000 -0.00455 -0.00455 0.42704 D82 -2.73501 0.00014 0.00000 -0.00063 -0.00063 -2.73564 D83 0.11858 0.00004 0.00000 0.00496 0.00496 0.12355 D84 -3.04531 0.00011 0.00000 0.00844 0.00844 -3.03687 D85 -0.11850 -0.00004 0.00000 -0.00506 -0.00506 -0.12355 D86 3.04539 -0.00012 0.00000 -0.00851 -0.00851 3.03688 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.014545 0.001800 NO RMS Displacement 0.003214 0.001200 NO Predicted change in Energy=-1.412927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975720 -0.778044 1.476483 2 6 0 0.976454 0.780022 1.475194 3 6 0 1.404930 1.366705 0.146269 4 6 0 2.357697 0.700265 -0.618086 5 6 0 2.356984 -0.703116 -0.616954 6 6 0 1.403574 -1.367338 0.148511 7 1 0 1.283916 2.441857 0.036599 8 1 0 0.008968 1.185124 1.784179 9 1 0 1.696113 1.142040 2.221180 10 1 0 1.695091 -1.139508 2.223018 11 1 0 0.007872 -1.181718 1.786200 12 1 0 2.924872 1.237550 -1.374876 13 1 0 2.923612 -1.242205 -1.372870 14 1 0 1.281459 -2.442543 0.040597 15 6 0 -0.370481 0.698576 -1.135746 16 1 0 -0.051431 1.338750 -1.945115 17 6 0 -0.371131 -0.699543 -1.134686 18 1 0 -0.052641 -1.341245 -1.943063 19 6 0 -1.478749 -1.137945 -0.257232 20 6 0 -1.477715 1.139321 -0.258967 21 8 0 -1.878866 2.243663 -0.004762 22 8 0 -1.880918 -2.241531 -0.001348 23 8 0 -2.050098 0.001394 0.322393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558066 0.000000 3 C 2.560008 1.514541 0.000000 4 C 2.912469 2.509186 1.391454 0.000000 5 C 2.509179 2.912498 2.402722 1.403381 0.000000 6 C 1.514542 2.560014 2.734044 2.402707 1.391444 7 H 3.540623 2.219411 1.087485 2.148200 3.386659 8 H 2.209822 1.093439 2.159730 3.394480 3.852800 9 H 2.181803 1.097935 2.107254 2.948608 3.449109 10 H 1.097937 2.181805 3.267749 3.449012 2.948555 11 H 1.093438 2.209818 3.337006 3.852807 3.394486 12 H 3.999007 3.482609 2.154248 1.087701 2.159427 13 H 3.482605 3.999037 3.379436 2.159432 1.087701 14 H 2.219415 3.540624 3.812713 3.386649 2.148193 15 C 3.288830 2.939026 2.289551 2.776856 3.110137 16 H 4.152491 3.614864 2.548657 2.823573 3.425447 17 C 2.939110 3.288856 3.010751 3.110119 2.776809 18 H 3.614971 4.152505 3.717905 3.425355 2.823485 19 C 3.026502 3.564817 3.840793 4.269373 3.877025 20 C 3.564746 3.026443 2.919857 3.877128 4.269384 21 O 4.412874 3.533464 3.402232 4.550462 5.196221 22 O 3.533576 4.412996 4.882413 5.196189 4.550330 23 O 3.330919 3.330950 3.719182 4.560874 4.560820 6 7 8 9 10 6 C 0.000000 7 H 3.812717 0.000000 8 H 3.336974 2.501781 0.000000 9 H 3.267800 2.575233 1.743354 0.000000 10 H 2.107241 4.216120 2.905082 2.281549 0.000000 11 H 2.159737 4.221337 2.366843 2.905033 1.743358 12 H 3.379422 2.476965 4.299404 3.801393 4.484150 13 H 2.154245 4.271712 4.934980 4.484258 3.801344 14 H 1.087485 4.884402 4.221288 4.216173 2.575257 15 C 3.010745 2.674032 2.984405 3.966916 4.350452 16 H 3.717959 2.631954 3.732945 4.522236 5.154166 17 C 2.289568 3.738915 3.495170 4.350490 3.966990 18 H 2.548711 4.474071 4.503185 5.154199 4.522333 19 C 2.919767 4.531406 3.431809 4.628241 4.028014 20 C 3.840729 3.067665 2.527206 4.027943 4.628175 21 O 4.882339 3.169256 2.807977 4.353030 5.402038 22 O 3.402140 5.652586 4.301364 5.402160 4.353170 23 O 3.719074 4.141640 2.788869 4.352076 4.352065 11 12 13 14 15 11 H 0.000000 12 H 4.934992 0.000000 13 H 4.299409 2.479756 0.000000 14 H 2.501766 4.271703 2.476967 0.000000 15 C 3.495200 3.347690 3.830654 3.738893 0.000000 16 H 4.503219 3.032127 3.979909 4.474128 1.080136 17 C 2.984578 3.830621 3.347618 2.674022 1.398120 18 H 3.733164 3.979775 3.031999 2.632031 2.216677 19 C 2.527365 5.126791 4.542720 3.067479 2.317942 20 C 3.431748 4.542871 5.126805 4.531283 1.479515 21 O 4.301227 5.095624 6.089893 5.652454 2.437549 22 O 2.808212 6.089844 5.095413 3.169037 3.494640 23 O 2.788857 5.399920 5.399838 4.141438 2.330954 16 17 18 19 20 16 H 0.000000 17 C 2.216674 0.000000 18 H 2.679997 1.080135 0.000000 19 C 3.319669 1.479506 2.217463 0.000000 20 C 2.217465 2.317937 3.319672 2.277266 0.000000 21 O 2.814846 3.494632 4.465834 3.414543 1.202129 22 O 4.465833 2.437547 2.814848 1.202130 3.414542 23 O 3.305266 2.330948 3.305269 1.400178 1.400171 21 22 23 21 O 0.000000 22 O 4.485195 0.000000 23 O 2.272470 2.272475 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.033439 -0.778929 1.444283 2 6 0 1.033464 0.779137 1.444167 3 6 0 1.410248 1.367015 0.100193 4 6 0 2.333185 0.701582 -0.700763 5 6 0 2.333110 -0.701799 -0.700685 6 6 0 1.410136 -1.367029 0.100381 7 1 0 1.284649 2.442195 -0.003911 8 1 0 0.078411 1.183569 1.790456 9 1 0 1.781137 1.140919 2.162193 10 1 0 1.781151 -1.140630 2.162311 11 1 0 0.078394 -1.183274 1.790695 12 1 0 2.870598 1.239693 -1.478399 13 1 0 2.870465 -1.240063 -1.478255 14 1 0 1.284415 -2.442207 -0.003583 15 6 0 -0.412888 0.699049 -1.113083 16 1 0 -0.125483 1.339977 -1.933634 17 6 0 -0.412905 -0.699071 -1.113075 18 1 0 -0.125480 -1.340020 -1.933601 19 6 0 -1.485760 -1.138635 -0.193997 20 6 0 -1.485757 1.138632 -0.194017 21 8 0 -1.877298 2.242601 0.076284 22 8 0 -1.877320 -2.242594 0.076321 23 8 0 -2.034868 0.000009 0.408057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960487 0.8579530 0.6607941 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2502550245 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 7.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\Exo_product\631Gd_TSberny_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000131 -0.000599 -0.000114 Ang= -0.07 deg. 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(RB3LYP) = -612.679335165 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030159 -0.000015783 0.000011673 2 6 0.000029655 0.000015889 0.000013295 3 6 -0.000009250 0.000005138 0.000023442 4 6 0.000056678 -0.000027670 -0.000025514 5 6 0.000062182 0.000033257 -0.000023653 6 6 -0.000013740 -0.000011028 0.000023775 7 1 -0.000006848 -0.000010201 0.000006430 8 1 -0.000010102 0.000003355 0.000007219 9 1 -0.000003225 -0.000007366 0.000002739 10 1 -0.000004439 0.000007610 0.000002534 11 1 -0.000011437 -0.000003686 0.000006236 12 1 0.000004762 -0.000000743 0.000015305 13 1 0.000004523 0.000001091 0.000015102 14 1 -0.000006608 0.000009823 0.000006928 15 6 -0.000000173 0.000051464 0.000008923 16 1 -0.000050554 -0.000021963 -0.000025802 17 6 0.000002669 -0.000050725 0.000013127 18 1 -0.000049903 0.000021219 -0.000025354 19 6 -0.000028211 0.000057030 -0.000060193 20 6 -0.000021132 -0.000057616 -0.000060452 21 8 0.000015648 0.000000329 0.000031236 22 8 0.000017643 0.000002097 0.000031415 23 8 -0.000008298 -0.000001521 0.000001589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062182 RMS 0.000025862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074043 RMS 0.000014397 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03081 0.00108 0.00224 0.00516 0.01170 Eigenvalues --- 0.01412 0.01465 0.01493 0.01735 0.01775 Eigenvalues --- 0.02060 0.02356 0.02826 0.03394 0.03482 Eigenvalues --- 0.03628 0.03898 0.03918 0.04137 0.04355 Eigenvalues --- 0.04611 0.04698 0.05176 0.05327 0.06695 Eigenvalues --- 0.07348 0.07626 0.07850 0.08386 0.09069 Eigenvalues --- 0.10574 0.10898 0.11835 0.11922 0.12857 Eigenvalues --- 0.12900 0.15007 0.17899 0.18318 0.22881 Eigenvalues --- 0.24079 0.26522 0.26810 0.27324 0.27747 Eigenvalues --- 0.28065 0.29040 0.29360 0.29411 0.31247 Eigenvalues --- 0.31896 0.32898 0.32954 0.33374 0.33408 Eigenvalues --- 0.34702 0.34871 0.35198 0.40134 0.41338 Eigenvalues --- 0.44505 0.80616 0.82184 Eigenvectors required to have negative eigenvalues: R10 R16 D67 D69 D28 1 0.55736 0.55733 -0.14625 0.14598 -0.13805 D47 D19 D10 D50 D29 1 0.13803 0.13171 -0.13170 0.13029 -0.13028 RFO step: Lambda0=1.822562698D-08 Lambda=-4.75865253D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034224 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94432 -0.00001 0.00000 0.00005 0.00005 2.94437 R2 2.86207 0.00001 0.00000 0.00002 0.00002 2.86209 R3 2.07480 0.00000 0.00000 -0.00002 -0.00002 2.07478 R4 2.06630 0.00001 0.00000 0.00005 0.00005 2.06634 R5 2.86207 0.00001 0.00000 0.00001 0.00001 2.86208 R6 2.06630 0.00001 0.00000 0.00005 0.00005 2.06635 R7 2.07480 0.00000 0.00000 -0.00002 -0.00002 2.07478 R8 2.62947 0.00005 0.00000 0.00011 0.00011 2.62958 R9 2.05505 -0.00001 0.00000 -0.00003 -0.00003 2.05501 R10 4.32662 0.00007 0.00000 0.00068 0.00068 4.32731 R11 2.65201 -0.00002 0.00000 -0.00004 -0.00004 2.65197 R12 2.05546 -0.00001 0.00000 -0.00003 -0.00003 2.05543 R13 2.62945 0.00006 0.00000 0.00014 0.00014 2.62958 R14 2.05546 -0.00001 0.00000 -0.00003 -0.00003 2.05543 R15 2.05505 -0.00001 0.00000 -0.00003 -0.00003 2.05501 R16 4.32666 0.00007 0.00000 0.00053 0.00053 4.32719 R17 2.04116 -0.00001 0.00000 0.00001 0.00001 2.04117 R18 2.64206 0.00001 0.00000 0.00008 0.00008 2.64214 R19 2.79588 -0.00002 0.00000 -0.00004 -0.00004 2.79584 R20 2.04116 -0.00001 0.00000 0.00001 0.00001 2.04117 R21 2.79586 -0.00002 0.00000 -0.00001 -0.00001 2.79585 R22 2.27170 0.00000 0.00000 0.00002 0.00002 2.27172 R23 2.64595 -0.00002 0.00000 -0.00012 -0.00012 2.64583 R24 2.27169 0.00000 0.00000 0.00003 0.00003 2.27172 R25 2.64594 -0.00002 0.00000 -0.00009 -0.00009 2.64585 A1 1.96951 0.00000 0.00000 -0.00004 -0.00004 1.96947 A2 1.90654 0.00000 0.00000 -0.00006 -0.00006 1.90649 A3 1.94962 0.00000 0.00000 0.00002 0.00002 1.94965 A4 1.85771 0.00001 0.00000 0.00003 0.00003 1.85774 A5 1.93346 0.00000 0.00000 0.00003 0.00003 1.93349 A6 1.83984 0.00000 0.00000 0.00001 0.00001 1.83985 A7 1.96950 0.00000 0.00000 -0.00003 -0.00003 1.96947 A8 1.94963 0.00000 0.00000 0.00002 0.00002 1.94965 A9 1.90654 0.00000 0.00000 -0.00006 -0.00006 1.90648 A10 1.93345 0.00000 0.00000 0.00004 0.00004 1.93349 A11 1.85773 0.00001 0.00000 0.00002 0.00002 1.85775 A12 1.83984 0.00000 0.00000 0.00001 0.00001 1.83984 A13 2.08310 0.00000 0.00000 -0.00008 -0.00008 2.08302 A14 2.02637 -0.00001 0.00000 -0.00006 -0.00006 2.02632 A15 1.73037 0.00000 0.00000 0.00004 0.00004 1.73042 A16 2.08785 0.00000 0.00000 0.00003 0.00003 2.08788 A17 1.65451 0.00002 0.00000 0.00027 0.00027 1.65478 A18 1.71707 -0.00001 0.00000 -0.00008 -0.00008 1.71699 A19 2.06936 -0.00001 0.00000 -0.00005 -0.00005 2.06931 A20 2.09747 0.00000 0.00000 0.00002 0.00002 2.09749 A21 2.08839 0.00000 0.00000 0.00008 0.00008 2.08846 A22 2.06935 -0.00001 0.00000 -0.00004 -0.00004 2.06930 A23 2.08840 0.00000 0.00000 0.00007 0.00007 2.08846 A24 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A25 2.08310 0.00000 0.00000 -0.00010 -0.00010 2.08300 A26 2.02638 -0.00001 0.00000 -0.00006 -0.00006 2.02632 A27 1.73043 0.00000 0.00000 0.00002 0.00002 1.73045 A28 2.08785 0.00000 0.00000 0.00002 0.00002 2.08787 A29 1.65446 0.00002 0.00000 0.00035 0.00035 1.65481 A30 1.71704 -0.00001 0.00000 -0.00005 -0.00005 1.71699 A31 1.58837 0.00002 0.00000 0.00079 0.00079 1.58916 A32 1.86685 -0.00001 0.00000 -0.00009 -0.00009 1.86676 A33 1.73307 0.00001 0.00000 -0.00006 -0.00006 1.73301 A34 2.20605 0.00000 0.00000 -0.00021 -0.00021 2.20585 A35 2.08123 0.00000 0.00000 -0.00012 -0.00012 2.08111 A36 1.87245 -0.00001 0.00000 -0.00005 -0.00005 1.87240 A37 1.86683 -0.00001 0.00000 -0.00004 -0.00004 1.86679 A38 1.58841 0.00002 0.00000 0.00078 0.00078 1.58919 A39 1.73298 0.00001 0.00000 0.00006 0.00006 1.73304 A40 2.20606 0.00000 0.00000 -0.00022 -0.00022 2.20584 A41 1.87247 -0.00001 0.00000 -0.00008 -0.00008 1.87239 A42 2.08124 0.00000 0.00000 -0.00015 -0.00015 2.08109 A43 2.27670 0.00000 0.00000 -0.00007 -0.00007 2.27663 A44 1.88586 0.00002 0.00000 0.00010 0.00010 1.88597 A45 2.12043 -0.00002 0.00000 -0.00004 -0.00004 2.12039 A46 2.27669 0.00000 0.00000 -0.00005 -0.00005 2.27664 A47 1.88587 0.00002 0.00000 0.00009 0.00009 1.88596 A48 2.12044 -0.00002 0.00000 -0.00005 -0.00005 2.12038 A49 1.89929 -0.00002 0.00000 -0.00006 -0.00006 1.89923 D1 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D2 2.19195 0.00000 0.00000 0.00003 0.00003 2.19198 D3 -2.06271 -0.00001 0.00000 0.00002 0.00002 -2.06269 D4 2.06259 0.00001 0.00000 -0.00004 -0.00004 2.06255 D5 -2.02860 0.00000 0.00000 0.00001 0.00001 -2.02859 D6 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D7 -2.19207 0.00000 0.00000 -0.00005 -0.00005 -2.19211 D8 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D9 2.02846 0.00000 0.00000 -0.00001 -0.00001 2.02845 D10 0.58778 0.00002 0.00000 0.00031 0.00031 0.58809 D11 -2.98829 0.00000 0.00000 -0.00003 -0.00003 -2.98832 D12 -1.17179 -0.00001 0.00000 -0.00009 -0.00009 -1.17188 D13 -1.50322 0.00002 0.00000 0.00038 0.00038 -1.50284 D14 1.20389 0.00000 0.00000 0.00005 0.00005 1.20394 D15 3.02040 -0.00001 0.00000 -0.00002 -0.00002 3.02038 D16 2.78849 0.00001 0.00000 0.00034 0.00034 2.78883 D17 -0.78758 0.00000 0.00000 0.00000 0.00000 -0.78758 D18 1.02893 -0.00001 0.00000 -0.00006 -0.00006 1.02886 D19 -0.58771 -0.00002 0.00000 -0.00027 -0.00027 -0.58798 D20 2.98838 0.00000 0.00000 -0.00003 -0.00003 2.98836 D21 1.17188 0.00001 0.00000 0.00006 0.00006 1.17194 D22 -2.78842 -0.00001 0.00000 -0.00031 -0.00031 -2.78873 D23 0.78768 0.00000 0.00000 -0.00006 -0.00006 0.78761 D24 -1.02883 0.00001 0.00000 0.00002 0.00002 -1.02881 D25 1.50330 -0.00002 0.00000 -0.00035 -0.00035 1.50295 D26 -1.20380 0.00000 0.00000 -0.00010 -0.00010 -1.20390 D27 -3.02030 0.00001 0.00000 -0.00002 -0.00002 -3.02032 D28 0.62097 0.00002 0.00000 0.00027 0.00027 0.62125 D29 -2.77329 0.00002 0.00000 0.00049 0.00049 -2.77280 D30 -2.97051 0.00000 0.00000 0.00000 0.00000 -2.97051 D31 -0.08159 0.00000 0.00000 0.00021 0.00021 -0.08138 D32 -1.18203 0.00000 0.00000 0.00008 0.00008 -1.18196 D33 1.70689 0.00001 0.00000 0.00029 0.00029 1.70718 D34 2.94354 0.00000 0.00000 -0.00001 -0.00001 2.94353 D35 -1.09265 0.00000 0.00000 0.00006 0.00006 -1.09259 D36 0.85144 -0.00001 0.00000 -0.00004 -0.00004 0.85140 D37 -1.23164 0.00000 0.00000 -0.00002 -0.00002 -1.23166 D38 1.01535 0.00000 0.00000 0.00005 0.00005 1.01541 D39 2.95945 -0.00001 0.00000 -0.00005 -0.00005 2.95940 D40 0.87873 0.00000 0.00000 0.00006 0.00006 0.87879 D41 3.12573 0.00001 0.00000 0.00013 0.00013 3.12585 D42 -1.21337 0.00000 0.00000 0.00003 0.00003 -1.21334 D43 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D44 2.89027 0.00000 0.00000 0.00020 0.00020 2.89047 D45 -2.89031 0.00000 0.00000 -0.00017 -0.00017 -2.89048 D46 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D47 -0.62094 -0.00002 0.00000 -0.00033 -0.00033 -0.62128 D48 2.97052 0.00000 0.00000 0.00003 0.00003 2.97055 D49 1.18211 0.00000 0.00000 -0.00013 -0.00013 1.18198 D50 2.77328 -0.00002 0.00000 -0.00051 -0.00051 2.77277 D51 0.08156 0.00000 0.00000 -0.00014 -0.00014 0.08142 D52 -1.70686 -0.00001 0.00000 -0.00030 -0.00030 -1.70716 D53 1.09248 0.00000 0.00000 0.00016 0.00016 1.09264 D54 -2.94370 0.00000 0.00000 0.00022 0.00022 -2.94348 D55 -0.85159 0.00001 0.00000 0.00023 0.00023 -0.85136 D56 -1.01553 0.00000 0.00000 0.00017 0.00017 -1.01536 D57 1.23148 0.00000 0.00000 0.00024 0.00024 1.23172 D58 -2.95959 0.00001 0.00000 0.00025 0.00025 -2.95935 D59 -3.12589 -0.00001 0.00000 0.00009 0.00009 -3.12580 D60 -0.87888 0.00000 0.00000 0.00015 0.00015 -0.87873 D61 1.21323 0.00000 0.00000 0.00016 0.00016 1.21339 D62 0.00009 0.00000 0.00000 -0.00012 -0.00012 -0.00003 D63 -1.82104 -0.00002 0.00000 -0.00101 -0.00101 -1.82205 D64 1.84605 0.00000 0.00000 -0.00010 -0.00010 1.84595 D65 1.82117 0.00002 0.00000 0.00076 0.00076 1.82193 D66 0.00005 0.00000 0.00000 -0.00014 -0.00014 -0.00009 D67 -2.61605 0.00002 0.00000 0.00077 0.00077 -2.61527 D68 -1.84598 0.00000 0.00000 0.00000 0.00000 -1.84598 D69 2.61608 -0.00002 0.00000 -0.00089 -0.00089 2.61518 D70 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D71 1.25601 0.00000 0.00000 -0.00041 -0.00041 1.25560 D72 -1.86446 0.00001 0.00000 0.00007 0.00007 -1.86440 D73 -0.42710 -0.00003 0.00000 -0.00127 -0.00127 -0.42837 D74 2.73561 -0.00002 0.00000 -0.00079 -0.00079 2.73482 D75 -3.08751 -0.00001 0.00000 -0.00055 -0.00055 -3.08806 D76 0.07520 0.00000 0.00000 -0.00007 -0.00007 0.07513 D77 -1.25606 0.00001 0.00000 0.00050 0.00050 -1.25557 D78 1.86444 -0.00001 0.00000 -0.00001 -0.00001 1.86443 D79 3.08751 0.00001 0.00000 0.00054 0.00054 3.08806 D80 -0.07517 0.00000 0.00000 0.00004 0.00004 -0.07513 D81 0.42704 0.00003 0.00000 0.00141 0.00141 0.42845 D82 -2.73564 0.00002 0.00000 0.00090 0.00090 -2.73474 D83 0.12355 0.00000 0.00000 -0.00009 -0.00009 0.12346 D84 -3.03687 -0.00001 0.00000 -0.00054 -0.00054 -3.03741 D85 -0.12355 0.00000 0.00000 0.00010 0.00010 -0.12346 D86 3.03688 0.00001 0.00000 0.00053 0.00053 3.03741 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001912 0.001800 NO RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-2.288199D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975806 -0.778104 1.476458 2 6 0 0.976506 0.779989 1.475207 3 6 0 1.404973 1.366672 0.146269 4 6 0 2.358029 0.700300 -0.617890 5 6 0 2.357354 -0.703061 -0.616784 6 6 0 1.403655 -1.367305 0.148432 7 1 0 1.283901 2.441804 0.036643 8 1 0 0.009015 1.185096 1.784253 9 1 0 1.696194 1.141942 2.221181 10 1 0 1.695223 -1.139506 2.222960 11 1 0 0.007971 -1.181841 1.786219 12 1 0 2.925519 1.237676 -1.374357 13 1 0 2.924323 -1.242177 -1.372402 14 1 0 1.281575 -2.442497 0.040526 15 6 0 -0.370737 0.698562 -1.135989 16 1 0 -0.052317 1.338502 -1.945798 17 6 0 -0.371397 -0.699599 -1.134832 18 1 0 -0.053653 -1.341170 -1.943617 19 6 0 -1.478978 -1.137823 -0.257249 20 6 0 -1.477889 1.139301 -0.259141 21 8 0 -1.878696 2.243703 -0.004587 22 8 0 -1.880834 -2.241421 -0.000870 23 8 0 -2.050310 0.001490 0.322288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558093 0.000000 3 C 2.560010 1.514548 0.000000 4 C 2.912475 2.509185 1.391514 0.000000 5 C 2.509176 2.912491 2.402723 1.403362 0.000000 6 C 1.514551 2.560011 2.733979 2.402721 1.391516 7 H 3.540592 2.219366 1.087467 2.148256 3.386657 8 H 2.209882 1.093463 2.159782 3.394582 3.852896 9 H 2.181776 1.097925 2.107267 2.948458 3.448944 10 H 1.097924 2.181776 3.267693 3.448859 2.948397 11 H 1.093462 2.209879 3.337060 3.852917 3.394592 12 H 3.998986 3.482548 2.154299 1.087685 2.159442 13 H 3.482540 3.999002 3.379480 2.159442 1.087685 14 H 2.219369 3.540592 3.812634 3.386655 2.148253 15 C 3.289164 2.939394 2.289913 2.777516 3.110724 16 H 4.153179 3.615756 2.549751 2.824962 3.426482 17 C 2.939380 3.289122 3.011011 3.110742 2.777494 18 H 3.615763 4.153180 3.718552 3.426567 2.825000 19 C 3.026731 3.564942 3.840898 4.269822 3.877593 20 C 3.565020 3.026735 2.920093 3.877589 4.269812 21 O 4.412822 3.533331 3.402120 4.550613 5.196376 22 O 3.533297 4.412722 4.882265 5.196383 4.550619 23 O 3.331254 3.331201 3.719366 4.561330 4.561333 6 7 8 9 10 6 C 0.000000 7 H 3.812630 0.000000 8 H 3.337017 2.501756 0.000000 9 H 3.267750 2.575235 1.743371 0.000000 10 H 2.107266 4.216035 2.905088 2.281449 0.000000 11 H 2.159786 4.221352 2.366939 2.905040 1.743374 12 H 3.379479 2.477045 4.299485 3.801091 4.483894 13 H 2.154303 4.271781 4.935093 4.483990 3.801033 14 H 1.087467 4.884303 4.221306 4.216085 2.575249 15 C 3.010982 2.674282 2.984751 3.967289 4.350773 16 H 3.718474 2.633026 3.733708 4.523234 5.154897 17 C 2.289849 3.739088 3.495404 4.350751 3.967267 18 H 2.549725 4.474525 4.503662 5.154936 4.523229 19 C 2.920070 4.531402 3.431881 4.628354 4.028274 20 C 3.840896 3.067814 2.527537 4.028252 4.628437 21 O 4.882276 3.169063 2.807855 4.352903 5.401941 22 O 3.402093 5.652393 4.301072 5.401832 4.352909 23 O 3.719368 4.141701 2.789101 4.352323 4.352406 11 12 13 14 15 11 H 0.000000 12 H 4.935118 0.000000 13 H 4.299492 2.479854 0.000000 14 H 2.501752 4.271781 2.477045 0.000000 15 C 3.495517 3.348546 3.831420 3.739060 0.000000 16 H 4.503745 3.033845 3.981090 4.474450 1.080141 17 C 2.984798 3.831457 3.348522 2.674224 1.398162 18 H 3.733746 3.981202 3.033880 2.632979 2.216600 19 C 2.527591 5.127428 4.543513 3.067816 2.317907 20 C 3.432052 4.543499 5.127403 4.531414 1.479493 21 O 4.301262 5.095963 6.090260 5.652417 2.437514 22 O 2.807843 6.090288 5.095991 3.169065 3.494623 23 O 2.789245 5.400522 5.400524 4.141729 2.330976 16 17 18 19 20 16 H 0.000000 17 C 2.216604 0.000000 18 H 2.679674 1.080143 0.000000 19 C 3.319450 1.479502 2.217372 0.000000 20 C 2.217374 2.317911 3.319434 2.277125 0.000000 21 O 2.814845 3.494629 4.465640 3.414430 1.202143 22 O 4.465655 2.437516 2.814837 1.202143 3.414433 23 O 3.305117 2.330982 3.305103 1.400114 1.400122 21 22 23 21 O 0.000000 22 O 4.485126 0.000000 23 O 2.272403 2.272401 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.033588 -0.779083 1.444140 2 6 0 1.033529 0.779010 1.444181 3 6 0 1.410242 1.367002 0.100228 4 6 0 2.333474 0.701728 -0.700623 5 6 0 2.333482 -0.701634 -0.700678 6 6 0 1.410256 -1.366976 0.100128 7 1 0 1.284548 2.442165 -0.003745 8 1 0 0.078469 1.183389 1.790591 9 1 0 1.781240 1.140697 2.162198 10 1 0 1.781379 -1.140751 2.162084 11 1 0 0.078582 -1.183550 1.790594 12 1 0 2.871171 1.240008 -1.477923 13 1 0 2.871183 -1.239847 -1.478021 14 1 0 1.284603 -2.442138 -0.003907 15 6 0 -0.413216 0.699086 -1.113275 16 1 0 -0.126504 1.339851 -1.934202 17 6 0 -0.413193 -0.699076 -1.113276 18 1 0 -0.126532 -1.339823 -1.934237 19 6 0 -1.485963 -1.138568 -0.194070 20 6 0 -1.485988 1.138558 -0.194077 21 8 0 -1.877201 2.242552 0.076655 22 8 0 -1.877146 -2.242574 0.076658 23 8 0 -2.035078 -0.000014 0.407999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960625 0.8578351 0.6607393 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2256581808 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\Exo_product\631Gd_TSberny_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 -0.000020 -0.000011 Ang= 0.00 deg. 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(RB3LYP) = -612.679335422 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000341 -0.000000018 -0.000000245 2 6 0.000000420 0.000000511 0.000001058 3 6 0.000006949 -0.000002367 0.000006769 4 6 0.000002648 -0.000006146 -0.000004716 5 6 0.000002012 0.000006924 -0.000004152 6 6 0.000008246 0.000001202 0.000007231 7 1 -0.000004771 0.000001246 -0.000000605 8 1 0.000000978 -0.000002600 -0.000001769 9 1 0.000000241 0.000000801 0.000002368 10 1 0.000000284 -0.000001037 0.000002470 11 1 0.000000610 0.000002493 -0.000002098 12 1 0.000003548 0.000001513 0.000001838 13 1 0.000003563 -0.000001532 0.000001784 14 1 -0.000005454 -0.000001183 -0.000000416 15 6 -0.000006131 0.000005801 -0.000003812 16 1 -0.000005379 -0.000004523 -0.000003775 17 6 -0.000008596 -0.000005788 -0.000003868 18 1 -0.000003711 0.000004709 -0.000002576 19 6 0.000009921 -0.000009794 0.000000912 20 6 0.000008683 0.000009715 0.000002081 21 8 0.000000198 -0.000004300 0.000006503 22 8 -0.000000137 0.000003957 0.000006735 23 8 -0.000013780 0.000000418 -0.000011716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013780 RMS 0.000004846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010342 RMS 0.000002604 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02997 0.00114 0.00225 0.00524 0.01023 Eigenvalues --- 0.01412 0.01462 0.01465 0.01680 0.01775 Eigenvalues --- 0.02073 0.02355 0.02855 0.03421 0.03483 Eigenvalues --- 0.03628 0.03918 0.03970 0.04137 0.04329 Eigenvalues --- 0.04434 0.04698 0.05176 0.05314 0.06592 Eigenvalues --- 0.07348 0.07626 0.07848 0.08386 0.09049 Eigenvalues --- 0.10575 0.10898 0.11835 0.11923 0.12855 Eigenvalues --- 0.12900 0.15007 0.17899 0.18368 0.22880 Eigenvalues --- 0.24079 0.26486 0.26810 0.27297 0.27747 Eigenvalues --- 0.28055 0.29040 0.29364 0.29411 0.31238 Eigenvalues --- 0.31895 0.32905 0.32954 0.33377 0.33408 Eigenvalues --- 0.34702 0.34871 0.35213 0.40134 0.41324 Eigenvalues --- 0.44503 0.80616 0.82191 Eigenvectors required to have negative eigenvalues: R10 R16 D28 D47 D67 1 0.56630 0.56302 -0.13994 0.13862 -0.13859 D69 D19 D10 D29 D50 1 0.13391 0.13389 -0.13210 -0.12898 0.12821 RFO step: Lambda0=1.973758143D-09 Lambda=-2.74570180D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009831 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94437 0.00000 0.00000 -0.00001 -0.00001 2.94436 R2 2.86209 0.00000 0.00000 -0.00001 -0.00001 2.86208 R3 2.07478 0.00000 0.00000 0.00001 0.00001 2.07478 R4 2.06634 0.00000 0.00000 -0.00001 -0.00001 2.06633 R5 2.86208 0.00000 0.00000 0.00001 0.00001 2.86209 R6 2.06635 0.00000 0.00000 -0.00001 -0.00001 2.06633 R7 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 R8 2.62958 0.00001 0.00000 0.00004 0.00004 2.62962 R9 2.05501 0.00000 0.00000 0.00001 0.00001 2.05502 R10 4.32731 0.00001 0.00000 -0.00018 -0.00018 4.32713 R11 2.65197 0.00000 0.00000 -0.00003 -0.00003 2.65194 R12 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R13 2.62958 0.00001 0.00000 0.00002 0.00002 2.62960 R14 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R15 2.05501 0.00000 0.00000 0.00000 0.00000 2.05502 R16 4.32719 0.00001 0.00000 0.00015 0.00015 4.32734 R17 2.04117 0.00000 0.00000 0.00000 0.00000 2.04118 R18 2.64214 0.00000 0.00000 0.00003 0.00003 2.64217 R19 2.79584 0.00000 0.00000 0.00003 0.00003 2.79587 R20 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R21 2.79585 0.00000 0.00000 -0.00002 -0.00002 2.79584 R22 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R23 2.64583 0.00000 0.00000 0.00003 0.00003 2.64586 R24 2.27172 0.00000 0.00000 -0.00001 -0.00001 2.27172 R25 2.64585 0.00000 0.00000 -0.00001 -0.00001 2.64583 A1 1.96947 0.00000 0.00000 -0.00001 -0.00001 1.96946 A2 1.90649 0.00000 0.00000 0.00001 0.00001 1.90650 A3 1.94965 0.00000 0.00000 -0.00001 -0.00001 1.94964 A4 1.85774 0.00000 0.00000 0.00002 0.00002 1.85777 A5 1.93349 0.00000 0.00000 -0.00001 -0.00001 1.93348 A6 1.83985 0.00000 0.00000 0.00000 0.00000 1.83985 A7 1.96947 0.00000 0.00000 -0.00001 -0.00001 1.96946 A8 1.94965 0.00000 0.00000 -0.00002 -0.00002 1.94963 A9 1.90648 0.00000 0.00000 0.00001 0.00001 1.90650 A10 1.93349 0.00000 0.00000 -0.00001 -0.00001 1.93348 A11 1.85775 0.00000 0.00000 0.00001 0.00001 1.85776 A12 1.83984 0.00000 0.00000 0.00001 0.00001 1.83985 A13 2.08302 0.00000 0.00000 -0.00003 -0.00003 2.08298 A14 2.02632 0.00000 0.00000 -0.00002 -0.00002 2.02630 A15 1.73042 0.00000 0.00000 0.00004 0.00004 1.73045 A16 2.08788 0.00000 0.00000 0.00002 0.00002 2.08789 A17 1.65478 0.00001 0.00000 0.00010 0.00010 1.65488 A18 1.71699 0.00000 0.00000 -0.00006 -0.00006 1.71693 A19 2.06931 0.00000 0.00000 -0.00002 -0.00002 2.06929 A20 2.09749 0.00000 0.00000 0.00001 0.00001 2.09750 A21 2.08846 0.00000 0.00000 0.00003 0.00003 2.08849 A22 2.06930 0.00000 0.00000 -0.00001 -0.00001 2.06930 A23 2.08846 0.00000 0.00000 0.00002 0.00002 2.08849 A24 2.09749 0.00000 0.00000 0.00001 0.00001 2.09750 A25 2.08300 0.00000 0.00000 0.00001 0.00001 2.08300 A26 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A27 1.73045 0.00000 0.00000 -0.00005 -0.00005 1.73040 A28 2.08787 0.00000 0.00000 0.00003 0.00003 2.08790 A29 1.65481 0.00001 0.00000 0.00005 0.00005 1.65485 A30 1.71699 0.00000 0.00000 -0.00006 -0.00006 1.71693 A31 1.58916 0.00000 0.00000 0.00018 0.00018 1.58933 A32 1.86676 0.00000 0.00000 0.00002 0.00002 1.86679 A33 1.73301 0.00000 0.00000 -0.00001 -0.00001 1.73300 A34 2.20585 0.00000 0.00000 -0.00008 -0.00008 2.20577 A35 2.08111 0.00000 0.00000 -0.00002 -0.00002 2.08109 A36 1.87240 0.00000 0.00000 -0.00001 -0.00001 1.87240 A37 1.86679 0.00000 0.00000 -0.00004 -0.00004 1.86675 A38 1.58919 0.00000 0.00000 0.00007 0.00007 1.58926 A39 1.73304 0.00000 0.00000 -0.00003 -0.00003 1.73301 A40 2.20584 0.00000 0.00000 -0.00005 -0.00005 2.20579 A41 1.87239 0.00000 0.00000 0.00002 0.00002 1.87241 A42 2.08109 0.00000 0.00000 0.00002 0.00002 2.08111 A43 2.27663 0.00001 0.00000 0.00005 0.00005 2.27668 A44 1.88597 0.00000 0.00000 -0.00001 -0.00001 1.88596 A45 2.12039 -0.00001 0.00000 -0.00005 -0.00005 2.12034 A46 2.27664 0.00001 0.00000 0.00002 0.00002 2.27667 A47 1.88596 0.00000 0.00000 0.00000 0.00000 1.88596 A48 2.12038 0.00000 0.00000 -0.00003 -0.00003 2.12036 A49 1.89923 0.00000 0.00000 0.00004 0.00004 1.89927 D1 -0.00007 0.00000 0.00000 0.00009 0.00009 0.00002 D2 2.19198 0.00000 0.00000 0.00006 0.00006 2.19204 D3 -2.06269 0.00000 0.00000 0.00007 0.00007 -2.06262 D4 2.06255 0.00000 0.00000 0.00012 0.00012 2.06267 D5 -2.02859 0.00000 0.00000 0.00009 0.00009 -2.02850 D6 -0.00007 0.00000 0.00000 0.00010 0.00010 0.00002 D7 -2.19211 0.00000 0.00000 0.00012 0.00012 -2.19200 D8 -0.00007 0.00000 0.00000 0.00009 0.00009 0.00002 D9 2.02845 0.00000 0.00000 0.00010 0.00010 2.02855 D10 0.58809 0.00000 0.00000 -0.00001 -0.00001 0.58807 D11 -2.98832 0.00000 0.00000 0.00006 0.00006 -2.98826 D12 -1.17188 0.00000 0.00000 -0.00004 -0.00004 -1.17192 D13 -1.50284 0.00000 0.00000 -0.00004 -0.00004 -1.50287 D14 1.20394 0.00000 0.00000 0.00004 0.00004 1.20398 D15 3.02038 0.00000 0.00000 -0.00006 -0.00006 3.02032 D16 2.78883 0.00000 0.00000 -0.00004 -0.00004 2.78879 D17 -0.78758 0.00000 0.00000 0.00003 0.00003 -0.78755 D18 1.02886 0.00000 0.00000 -0.00007 -0.00007 1.02880 D19 -0.58798 0.00000 0.00000 -0.00014 -0.00014 -0.58812 D20 2.98836 0.00000 0.00000 -0.00005 -0.00005 2.98830 D21 1.17194 0.00000 0.00000 0.00000 0.00000 1.17193 D22 -2.78873 0.00000 0.00000 -0.00010 -0.00010 -2.78883 D23 0.78761 0.00000 0.00000 -0.00002 -0.00002 0.78760 D24 -1.02881 0.00000 0.00000 0.00003 0.00003 -1.02878 D25 1.50295 0.00000 0.00000 -0.00012 -0.00012 1.50283 D26 -1.20390 0.00000 0.00000 -0.00003 -0.00003 -1.20393 D27 -3.02032 0.00000 0.00000 0.00002 0.00002 -3.02030 D28 0.62125 0.00000 0.00000 0.00010 0.00010 0.62135 D29 -2.77280 0.00000 0.00000 0.00019 0.00019 -2.77261 D30 -2.97051 0.00000 0.00000 0.00001 0.00001 -2.97051 D31 -0.08138 0.00000 0.00000 0.00009 0.00009 -0.08129 D32 -1.18196 0.00000 0.00000 0.00001 0.00001 -1.18195 D33 1.70718 0.00000 0.00000 0.00009 0.00009 1.70727 D34 2.94353 0.00000 0.00000 0.00001 0.00001 2.94354 D35 -1.09259 0.00000 0.00000 0.00000 0.00000 -1.09259 D36 0.85140 0.00000 0.00000 -0.00001 -0.00001 0.85139 D37 -1.23166 0.00000 0.00000 0.00001 0.00001 -1.23165 D38 1.01541 0.00000 0.00000 0.00000 0.00000 1.01540 D39 2.95940 0.00000 0.00000 -0.00001 -0.00001 2.95939 D40 0.87879 0.00000 0.00000 0.00004 0.00004 0.87883 D41 3.12585 0.00000 0.00000 0.00003 0.00003 3.12588 D42 -1.21334 0.00000 0.00000 0.00002 0.00002 -1.21332 D43 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D44 2.89047 0.00000 0.00000 0.00008 0.00008 2.89055 D45 -2.89048 0.00000 0.00000 -0.00011 -0.00011 -2.89058 D46 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D47 -0.62128 0.00000 0.00000 -0.00002 -0.00002 -0.62130 D48 2.97055 0.00000 0.00000 -0.00009 -0.00009 2.97046 D49 1.18198 0.00000 0.00000 -0.00005 -0.00005 1.18193 D50 2.77277 0.00000 0.00000 -0.00013 -0.00013 2.77264 D51 0.08142 0.00000 0.00000 -0.00020 -0.00020 0.08122 D52 -1.70716 0.00000 0.00000 -0.00016 -0.00016 -1.70732 D53 1.09264 0.00000 0.00000 0.00003 0.00003 1.09267 D54 -2.94348 0.00000 0.00000 0.00000 0.00000 -2.94348 D55 -0.85136 0.00000 0.00000 0.00003 0.00003 -0.85133 D56 -1.01536 0.00000 0.00000 0.00002 0.00002 -1.01533 D57 1.23172 0.00000 0.00000 -0.00001 -0.00001 1.23171 D58 -2.95935 0.00000 0.00000 0.00002 0.00002 -2.95933 D59 -3.12580 0.00000 0.00000 -0.00001 -0.00001 -3.12581 D60 -0.87873 0.00000 0.00000 -0.00004 -0.00004 -0.87877 D61 1.21339 0.00000 0.00000 -0.00001 -0.00001 1.21339 D62 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D63 -1.82205 0.00000 0.00000 -0.00005 -0.00005 -1.82210 D64 1.84595 0.00000 0.00000 -0.00005 -0.00005 1.84590 D65 1.82193 0.00000 0.00000 0.00021 0.00021 1.82214 D66 -0.00009 0.00000 0.00000 0.00017 0.00017 0.00008 D67 -2.61527 0.00000 0.00000 0.00017 0.00017 -2.61510 D68 -1.84598 0.00000 0.00000 0.00000 0.00000 -1.84598 D69 2.61518 0.00000 0.00000 -0.00004 -0.00004 2.61515 D70 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D71 1.25560 0.00000 0.00000 -0.00024 -0.00024 1.25536 D72 -1.86440 0.00000 0.00000 -0.00022 -0.00022 -1.86462 D73 -0.42837 0.00000 0.00000 -0.00043 -0.00043 -0.42880 D74 2.73482 0.00000 0.00000 -0.00042 -0.00042 2.73440 D75 -3.08806 0.00000 0.00000 -0.00022 -0.00022 -3.08828 D76 0.07513 0.00000 0.00000 -0.00021 -0.00021 0.07492 D77 -1.25557 0.00000 0.00000 0.00023 0.00023 -1.25534 D78 1.86443 0.00000 0.00000 0.00022 0.00022 1.86465 D79 3.08806 0.00000 0.00000 0.00028 0.00028 3.08834 D80 -0.07513 0.00000 0.00000 0.00027 0.00027 -0.07486 D81 0.42845 0.00000 0.00000 0.00030 0.00030 0.42875 D82 -2.73474 0.00000 0.00000 0.00029 0.00029 -2.73445 D83 0.12346 -0.00001 0.00000 -0.00040 -0.00040 0.12306 D84 -3.03741 0.00000 0.00000 -0.00041 -0.00041 -3.03781 D85 -0.12346 0.00001 0.00000 0.00038 0.00038 -0.12308 D86 3.03741 0.00000 0.00000 0.00039 0.00039 3.03780 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000469 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.274159D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5581 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5146 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0979 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5145 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0935 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3915 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,15) 2.2899 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4034 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0877 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3915 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0877 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0875 -DE/DX = 0.0 ! ! R16 R(6,17) 2.2898 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0801 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3982 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4795 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0801 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4795 -DE/DX = 0.0 ! ! R22 R(19,22) 1.2021 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4001 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2021 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4001 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8423 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.2336 -DE/DX = 0.0 ! ! A3 A(2,1,11) 111.7066 -DE/DX = 0.0 ! ! A4 A(6,1,10) 106.4409 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.7808 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.4157 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8424 -DE/DX = 0.0 ! ! A8 A(1,2,8) 111.7068 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.2335 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.7806 -DE/DX = 0.0 ! ! A11 A(3,2,9) 106.4411 -DE/DX = 0.0 ! ! A12 A(8,2,9) 105.4153 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.3481 -DE/DX = 0.0 ! ! A14 A(2,3,7) 116.0994 -DE/DX = 0.0 ! ! A15 A(2,3,15) 99.1455 -DE/DX = 0.0 ! ! A16 A(4,3,7) 119.6266 -DE/DX = 0.0 ! ! A17 A(4,3,15) 94.8118 -DE/DX = 0.0 ! ! A18 A(7,3,15) 98.3761 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.5627 -DE/DX = 0.0 ! ! A20 A(3,4,12) 120.1773 -DE/DX = 0.0 ! ! A21 A(5,4,12) 119.6602 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.5624 -DE/DX = 0.0 ! ! A23 A(4,5,13) 119.6602 -DE/DX = 0.0 ! ! A24 A(6,5,13) 120.1776 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.347 -DE/DX = 0.0 ! ! A26 A(1,6,14) 116.0994 -DE/DX = 0.0 ! ! A27 A(1,6,17) 99.1474 -DE/DX = 0.0 ! ! A28 A(5,6,14) 119.6261 -DE/DX = 0.0 ! ! A29 A(5,6,17) 94.8134 -DE/DX = 0.0 ! ! A30 A(14,6,17) 98.3762 -DE/DX = 0.0 ! ! A31 A(3,15,16) 91.052 -DE/DX = 0.0 ! ! A32 A(3,15,17) 106.9577 -DE/DX = 0.0 ! ! A33 A(3,15,20) 99.2944 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.3858 -DE/DX = 0.0 ! ! A35 A(16,15,20) 119.2387 -DE/DX = 0.0 ! ! A36 A(17,15,20) 107.2808 -DE/DX = 0.0 ! ! A37 A(6,17,15) 106.9592 -DE/DX = 0.0 ! ! A38 A(6,17,18) 91.0539 -DE/DX = 0.0 ! ! A39 A(6,17,19) 99.2957 -DE/DX = 0.0 ! ! A40 A(15,17,18) 126.3851 -DE/DX = 0.0 ! ! A41 A(15,17,19) 107.28 -DE/DX = 0.0 ! ! A42 A(18,17,19) 119.2376 -DE/DX = 0.0 ! ! A43 A(17,19,22) 130.4413 -DE/DX = 0.0 ! ! A44 A(17,19,23) 108.058 -DE/DX = 0.0 ! ! A45 A(22,19,23) 121.4893 -DE/DX = 0.0 ! ! A46 A(15,20,21) 130.442 -DE/DX = 0.0 ! ! A47 A(15,20,23) 108.0578 -DE/DX = 0.0 ! ! A48 A(21,20,23) 121.4889 -DE/DX = 0.0 ! ! A49 A(19,23,20) 108.8177 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0039 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 125.5911 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -118.1834 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 118.1753 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -116.2297 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -0.0042 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -125.5989 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -0.0039 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 116.2216 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 33.6949 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -171.2181 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) -67.1436 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -86.1063 -DE/DX = 0.0 ! ! D14 D(10,1,6,14) 68.9806 -DE/DX = 0.0 ! ! D15 D(10,1,6,17) 173.0552 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 159.7881 -DE/DX = 0.0 ! ! D17 D(11,1,6,14) -45.125 -DE/DX = 0.0 ! ! D18 D(11,1,6,17) 58.9496 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -33.6888 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 171.2203 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 67.147 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -159.7822 -DE/DX = 0.0 ! ! D23 D(8,2,3,7) 45.1269 -DE/DX = 0.0 ! ! D24 D(8,2,3,15) -58.9465 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 86.1126 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) -68.9783 -DE/DX = 0.0 ! ! D27 D(9,2,3,15) -173.0517 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 35.5949 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) -158.8697 -DE/DX = 0.0 ! ! D30 D(7,3,4,5) -170.198 -DE/DX = 0.0 ! ! D31 D(7,3,4,12) -4.6626 -DE/DX = 0.0 ! ! D32 D(15,3,4,5) -67.7212 -DE/DX = 0.0 ! ! D33 D(15,3,4,12) 97.8142 -DE/DX = 0.0 ! ! D34 D(2,3,15,16) 168.6518 -DE/DX = 0.0 ! ! D35 D(2,3,15,17) -62.6008 -DE/DX = 0.0 ! ! D36 D(2,3,15,20) 48.7816 -DE/DX = 0.0 ! ! D37 D(4,3,15,16) -70.5689 -DE/DX = 0.0 ! ! D38 D(4,3,15,17) 58.1785 -DE/DX = 0.0 ! ! D39 D(4,3,15,20) 169.5609 -DE/DX = 0.0 ! ! D40 D(7,3,15,16) 50.3509 -DE/DX = 0.0 ! ! D41 D(7,3,15,17) 179.0983 -DE/DX = 0.0 ! ! D42 D(7,3,15,20) -69.5193 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D44 D(3,4,5,13) 165.6118 -DE/DX = 0.0 ! ! D45 D(12,4,5,6) -165.6121 -DE/DX = 0.0 ! ! D46 D(12,4,5,13) -0.0001 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -35.5966 -DE/DX = 0.0 ! ! D48 D(4,5,6,14) 170.2002 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) 67.7225 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 158.8681 -DE/DX = 0.0 ! ! D51 D(13,5,6,14) 4.6648 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) -97.8129 -DE/DX = 0.0 ! ! D53 D(1,6,17,15) 62.6034 -DE/DX = 0.0 ! ! D54 D(1,6,17,18) -168.6487 -DE/DX = 0.0 ! ! D55 D(1,6,17,19) -48.7792 -DE/DX = 0.0 ! ! D56 D(5,6,17,15) -58.1756 -DE/DX = 0.0 ! ! D57 D(5,6,17,18) 70.5723 -DE/DX = 0.0 ! ! D58 D(5,6,17,19) -169.5581 -DE/DX = 0.0 ! ! D59 D(14,6,17,15) -179.0952 -DE/DX = 0.0 ! ! D60 D(14,6,17,18) -50.3473 -DE/DX = 0.0 ! ! D61 D(14,6,17,19) 69.5222 -DE/DX = 0.0 ! ! D62 D(3,15,17,6) -0.0017 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -104.396 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 105.765 -DE/DX = 0.0 ! ! D65 D(16,15,17,6) 104.3891 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0052 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -149.8441 -DE/DX = 0.0 ! ! D68 D(20,15,17,6) -105.7667 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 149.839 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0001 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) 71.9405 -DE/DX = 0.0 ! ! D72 D(3,15,20,23) -106.8221 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) -24.5438 -DE/DX = 0.0 ! ! D74 D(16,15,20,23) 156.6936 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) -176.9329 -DE/DX = 0.0 ! ! D76 D(17,15,20,23) 4.3044 -DE/DX = 0.0 ! ! D77 D(6,17,19,22) -71.9388 -DE/DX = 0.0 ! ! D78 D(6,17,19,23) 106.824 -DE/DX = 0.0 ! ! D79 D(15,17,19,22) 176.9327 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) -4.3046 -DE/DX = 0.0 ! ! D81 D(18,17,19,22) 24.5482 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) -156.6891 -DE/DX = 0.0 ! ! D83 D(17,19,23,20) 7.0736 -DE/DX = 0.0 ! ! D84 D(22,19,23,20) -174.0306 -DE/DX = 0.0 ! ! D85 D(15,20,23,19) -7.0736 -DE/DX = 0.0 ! ! D86 D(21,20,23,19) 174.0307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975806 -0.778104 1.476458 2 6 0 0.976506 0.779989 1.475207 3 6 0 1.404973 1.366672 0.146269 4 6 0 2.358029 0.700300 -0.617890 5 6 0 2.357354 -0.703061 -0.616784 6 6 0 1.403655 -1.367305 0.148432 7 1 0 1.283901 2.441804 0.036643 8 1 0 0.009015 1.185096 1.784253 9 1 0 1.696194 1.141942 2.221181 10 1 0 1.695223 -1.139506 2.222960 11 1 0 0.007971 -1.181841 1.786219 12 1 0 2.925519 1.237676 -1.374357 13 1 0 2.924323 -1.242177 -1.372402 14 1 0 1.281575 -2.442497 0.040526 15 6 0 -0.370737 0.698562 -1.135989 16 1 0 -0.052317 1.338502 -1.945798 17 6 0 -0.371397 -0.699599 -1.134832 18 1 0 -0.053653 -1.341170 -1.943617 19 6 0 -1.478978 -1.137823 -0.257249 20 6 0 -1.477889 1.139301 -0.259141 21 8 0 -1.878696 2.243703 -0.004587 22 8 0 -1.880834 -2.241421 -0.000870 23 8 0 -2.050310 0.001490 0.322288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558093 0.000000 3 C 2.560010 1.514548 0.000000 4 C 2.912475 2.509185 1.391514 0.000000 5 C 2.509176 2.912491 2.402723 1.403362 0.000000 6 C 1.514551 2.560011 2.733979 2.402721 1.391516 7 H 3.540592 2.219366 1.087467 2.148256 3.386657 8 H 2.209882 1.093463 2.159782 3.394582 3.852896 9 H 2.181776 1.097925 2.107267 2.948458 3.448944 10 H 1.097924 2.181776 3.267693 3.448859 2.948397 11 H 1.093462 2.209879 3.337060 3.852917 3.394592 12 H 3.998986 3.482548 2.154299 1.087685 2.159442 13 H 3.482540 3.999002 3.379480 2.159442 1.087685 14 H 2.219369 3.540592 3.812634 3.386655 2.148253 15 C 3.289164 2.939394 2.289913 2.777516 3.110724 16 H 4.153179 3.615756 2.549751 2.824962 3.426482 17 C 2.939380 3.289122 3.011011 3.110742 2.777494 18 H 3.615763 4.153180 3.718552 3.426567 2.825000 19 C 3.026731 3.564942 3.840898 4.269822 3.877593 20 C 3.565020 3.026735 2.920093 3.877589 4.269812 21 O 4.412822 3.533331 3.402120 4.550613 5.196376 22 O 3.533297 4.412722 4.882265 5.196383 4.550619 23 O 3.331254 3.331201 3.719366 4.561330 4.561333 6 7 8 9 10 6 C 0.000000 7 H 3.812630 0.000000 8 H 3.337017 2.501756 0.000000 9 H 3.267750 2.575235 1.743371 0.000000 10 H 2.107266 4.216035 2.905088 2.281449 0.000000 11 H 2.159786 4.221352 2.366939 2.905040 1.743374 12 H 3.379479 2.477045 4.299485 3.801091 4.483894 13 H 2.154303 4.271781 4.935093 4.483990 3.801033 14 H 1.087467 4.884303 4.221306 4.216085 2.575249 15 C 3.010982 2.674282 2.984751 3.967289 4.350773 16 H 3.718474 2.633026 3.733708 4.523234 5.154897 17 C 2.289849 3.739088 3.495404 4.350751 3.967267 18 H 2.549725 4.474525 4.503662 5.154936 4.523229 19 C 2.920070 4.531402 3.431881 4.628354 4.028274 20 C 3.840896 3.067814 2.527537 4.028252 4.628437 21 O 4.882276 3.169063 2.807855 4.352903 5.401941 22 O 3.402093 5.652393 4.301072 5.401832 4.352909 23 O 3.719368 4.141701 2.789101 4.352323 4.352406 11 12 13 14 15 11 H 0.000000 12 H 4.935118 0.000000 13 H 4.299492 2.479854 0.000000 14 H 2.501752 4.271781 2.477045 0.000000 15 C 3.495517 3.348546 3.831420 3.739060 0.000000 16 H 4.503745 3.033845 3.981090 4.474450 1.080141 17 C 2.984798 3.831457 3.348522 2.674224 1.398162 18 H 3.733746 3.981202 3.033880 2.632979 2.216600 19 C 2.527591 5.127428 4.543513 3.067816 2.317907 20 C 3.432052 4.543499 5.127403 4.531414 1.479493 21 O 4.301262 5.095963 6.090260 5.652417 2.437514 22 O 2.807843 6.090288 5.095991 3.169065 3.494623 23 O 2.789245 5.400522 5.400524 4.141729 2.330976 16 17 18 19 20 16 H 0.000000 17 C 2.216604 0.000000 18 H 2.679674 1.080143 0.000000 19 C 3.319450 1.479502 2.217372 0.000000 20 C 2.217374 2.317911 3.319434 2.277125 0.000000 21 O 2.814845 3.494629 4.465640 3.414430 1.202143 22 O 4.465655 2.437516 2.814837 1.202143 3.414433 23 O 3.305117 2.330982 3.305103 1.400114 1.400122 21 22 23 21 O 0.000000 22 O 4.485126 0.000000 23 O 2.272403 2.272401 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.033588 -0.779083 1.444140 2 6 0 1.033529 0.779010 1.444181 3 6 0 1.410242 1.367002 0.100228 4 6 0 2.333474 0.701728 -0.700623 5 6 0 2.333482 -0.701634 -0.700678 6 6 0 1.410256 -1.366976 0.100128 7 1 0 1.284548 2.442165 -0.003745 8 1 0 0.078469 1.183389 1.790591 9 1 0 1.781240 1.140697 2.162198 10 1 0 1.781379 -1.140751 2.162084 11 1 0 0.078582 -1.183550 1.790594 12 1 0 2.871171 1.240008 -1.477923 13 1 0 2.871183 -1.239847 -1.478021 14 1 0 1.284603 -2.442138 -0.003907 15 6 0 -0.413216 0.699086 -1.113275 16 1 0 -0.126504 1.339851 -1.934202 17 6 0 -0.413193 -0.699076 -1.113276 18 1 0 -0.126532 -1.339823 -1.934237 19 6 0 -1.485963 -1.138568 -0.194070 20 6 0 -1.485988 1.138558 -0.194077 21 8 0 -1.877201 2.242552 0.076655 22 8 0 -1.877146 -2.242574 0.076658 23 8 0 -2.035078 -0.000014 0.407999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960625 0.8578351 0.6607393 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32739 -10.32737 Alpha occ. eigenvalues -- -10.23047 -10.23045 -10.22485 -10.22430 -10.21123 Alpha occ. eigenvalues -- -10.21071 -10.20923 -10.20906 -1.12483 -1.06177 Alpha occ. eigenvalues -- -1.02263 -0.87016 -0.81601 -0.76806 -0.76793 Alpha occ. eigenvalues -- -0.68535 -0.63853 -0.62134 -0.61585 -0.57093 Alpha occ. eigenvalues -- -0.53393 -0.50654 -0.50298 -0.48946 -0.46038 Alpha occ. eigenvalues -- -0.45477 -0.44230 -0.43983 -0.43597 -0.42797 Alpha occ. eigenvalues -- -0.41813 -0.40829 -0.39231 -0.37150 -0.36852 Alpha occ. eigenvalues -- -0.35454 -0.34495 -0.31899 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26310 -0.24220 Alpha virt. eigenvalues -- -0.07837 -0.05184 0.03435 0.04518 0.07074 Alpha virt. eigenvalues -- 0.09415 0.09949 0.11364 0.12203 0.12366 Alpha virt. eigenvalues -- 0.14891 0.15049 0.17166 0.17420 0.18645 Alpha virt. eigenvalues -- 0.19717 0.21325 0.21442 0.22512 0.24408 Alpha virt. eigenvalues -- 0.27110 0.27927 0.32360 0.32747 0.39004 Alpha virt. eigenvalues -- 0.40197 0.42379 0.44886 0.45773 0.46687 Alpha virt. eigenvalues -- 0.49413 0.51148 0.52325 0.53598 0.54194 Alpha virt. eigenvalues -- 0.55997 0.57676 0.58962 0.60040 0.60786 Alpha virt. eigenvalues -- 0.61610 0.63706 0.64182 0.64841 0.67738 Alpha virt. eigenvalues -- 0.69902 0.69972 0.73260 0.76279 0.76495 Alpha virt. eigenvalues -- 0.77492 0.79629 0.80065 0.80883 0.82089 Alpha virt. eigenvalues -- 0.82592 0.83831 0.84021 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86521 0.88674 0.89327 0.91074 0.93352 Alpha virt. eigenvalues -- 0.94483 0.97577 0.98522 0.99975 1.00653 Alpha virt. eigenvalues -- 1.03267 1.07049 1.07700 1.10072 1.10355 Alpha virt. eigenvalues -- 1.13341 1.16486 1.17541 1.21533 1.22905 Alpha virt. eigenvalues -- 1.24043 1.27625 1.33195 1.35510 1.38802 Alpha virt. eigenvalues -- 1.38844 1.39714 1.43777 1.47165 1.47357 Alpha virt. eigenvalues -- 1.48136 1.50626 1.51637 1.60110 1.62369 Alpha virt. eigenvalues -- 1.68568 1.70750 1.71629 1.73497 1.76198 Alpha virt. eigenvalues -- 1.77188 1.78515 1.80425 1.80974 1.83291 Alpha virt. eigenvalues -- 1.84659 1.85172 1.85182 1.87105 1.89820 Alpha virt. eigenvalues -- 1.94874 1.95144 1.95994 1.98228 1.98768 Alpha virt. eigenvalues -- 2.04138 2.04615 2.06716 2.09126 2.09882 Alpha virt. eigenvalues -- 2.14584 2.15955 2.22477 2.22939 2.25718 Alpha virt. eigenvalues -- 2.25853 2.28501 2.29275 2.30860 2.36276 Alpha virt. eigenvalues -- 2.36517 2.40350 2.42294 2.44878 2.50040 Alpha virt. eigenvalues -- 2.52773 2.55815 2.58309 2.62669 2.64356 Alpha virt. eigenvalues -- 2.65737 2.65984 2.67464 2.69523 2.70056 Alpha virt. eigenvalues -- 2.72322 2.81569 2.82334 2.90351 2.91235 Alpha virt. eigenvalues -- 2.99704 3.02482 3.09372 3.14508 3.23545 Alpha virt. eigenvalues -- 4.04710 4.11118 4.12113 4.20146 4.28974 Alpha virt. eigenvalues -- 4.29813 4.37609 4.39951 4.48858 4.55259 Alpha virt. eigenvalues -- 4.58740 4.73827 4.97460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081258 0.321567 -0.033578 -0.029356 -0.031780 0.381317 2 C 0.321567 5.081265 0.381317 -0.031780 -0.029357 -0.033577 3 C -0.033578 0.381317 4.979860 0.538692 -0.039105 -0.022558 4 C -0.029356 -0.031780 0.538692 4.898992 0.514995 -0.039106 5 C -0.031780 -0.029357 -0.039105 0.514995 4.899005 0.538683 6 C 0.381317 -0.033577 -0.022558 -0.039106 0.538683 4.979872 7 H 0.004810 -0.045518 0.364981 -0.039223 0.006563 0.000206 8 H -0.026253 0.360075 -0.031154 0.003525 0.000809 0.001460 9 H -0.032823 0.376803 -0.038422 -0.006090 0.001707 0.001987 10 H 0.376804 -0.032823 0.001987 0.001708 -0.006091 -0.038423 11 H 0.360077 -0.026254 0.001460 0.000809 0.003525 -0.031153 12 H -0.000144 0.005147 -0.048877 0.370499 -0.047978 0.005578 13 H 0.005147 -0.000144 0.005577 -0.047978 0.370499 -0.048877 14 H -0.045518 0.004810 0.000206 0.006563 -0.039224 0.364981 15 C -0.009499 -0.004671 0.099264 -0.010294 -0.028580 -0.016563 16 H 0.000096 0.000909 -0.010210 -0.004736 -0.000015 0.000916 17 C -0.004673 -0.009498 -0.016562 -0.028578 -0.010297 0.099270 18 H 0.000909 0.000096 0.000916 -0.000015 -0.004737 -0.010212 19 C -0.004091 0.000600 -0.000147 0.000412 0.000632 -0.002001 20 C 0.000600 -0.004091 -0.001999 0.000632 0.000412 -0.000147 21 O 0.000025 -0.003724 -0.000620 0.000156 0.000003 0.000013 22 O -0.003724 0.000025 0.000013 0.000003 0.000156 -0.000620 23 O 0.001224 0.001224 -0.001352 -0.000002 -0.000002 -0.001352 7 8 9 10 11 12 1 C 0.004810 -0.026253 -0.032823 0.376804 0.360077 -0.000144 2 C -0.045518 0.360075 0.376803 -0.032823 -0.026254 0.005147 3 C 0.364981 -0.031154 -0.038422 0.001987 0.001460 -0.048877 4 C -0.039223 0.003525 -0.006090 0.001708 0.000809 0.370499 5 C 0.006563 0.000809 0.001707 -0.006091 0.003525 -0.047978 6 C 0.000206 0.001460 0.001987 -0.038423 -0.031153 0.005578 7 H 0.562706 -0.000896 -0.000817 -0.000103 -0.000129 -0.006823 8 H -0.000896 0.544394 -0.035930 0.003825 -0.008524 -0.000168 9 H -0.000817 -0.035930 0.572304 -0.012204 0.003824 -0.000045 10 H -0.000103 0.003825 -0.012204 0.572304 -0.035929 -0.000004 11 H -0.000129 -0.008524 0.003824 -0.035929 0.544393 0.000014 12 H -0.006823 -0.000168 -0.000045 -0.000004 0.000014 0.585897 13 H -0.000125 0.000014 -0.000004 -0.000045 -0.000168 -0.006808 14 H -0.000003 -0.000129 -0.000103 -0.000816 -0.000896 -0.000125 15 C -0.011821 -0.008262 0.001871 0.000119 0.000915 0.000792 16 H -0.000685 0.000149 -0.000035 0.000005 -0.000022 0.000775 17 C 0.001323 0.000916 0.000119 0.001871 -0.008260 -0.000162 18 H -0.000033 -0.000022 0.000005 -0.000035 0.000149 -0.000002 19 C -0.000007 -0.000194 -0.000059 0.000185 0.008003 0.000006 20 C -0.000329 0.008003 0.000185 -0.000059 -0.000193 -0.000021 21 O 0.002157 0.004263 -0.000022 -0.000001 -0.000013 -0.000001 22 O 0.000000 -0.000013 -0.000001 -0.000022 0.004263 0.000000 23 O 0.000042 -0.000010 0.000040 0.000040 -0.000011 0.000000 13 14 15 16 17 18 1 C 0.005147 -0.045518 -0.009499 0.000096 -0.004673 0.000909 2 C -0.000144 0.004810 -0.004671 0.000909 -0.009498 0.000096 3 C 0.005577 0.000206 0.099264 -0.010210 -0.016562 0.000916 4 C -0.047978 0.006563 -0.010294 -0.004736 -0.028578 -0.000015 5 C 0.370499 -0.039224 -0.028580 -0.000015 -0.010297 -0.004737 6 C -0.048877 0.364981 -0.016563 0.000916 0.099270 -0.010212 7 H -0.000125 -0.000003 -0.011821 -0.000685 0.001323 -0.000033 8 H 0.000014 -0.000129 -0.008262 0.000149 0.000916 -0.000022 9 H -0.000004 -0.000103 0.001871 -0.000035 0.000119 0.000005 10 H -0.000045 -0.000816 0.000119 0.000005 0.001871 -0.000035 11 H -0.000168 -0.000896 0.000915 -0.000022 -0.008260 0.000149 12 H -0.006808 -0.000125 0.000792 0.000775 -0.000162 -0.000002 13 H 0.585896 -0.006823 -0.000162 -0.000002 0.000792 0.000775 14 H -0.006823 0.562708 0.001324 -0.000033 -0.011823 -0.000685 15 C -0.000162 0.001324 5.385750 0.365868 0.356659 -0.031293 16 H -0.000002 -0.000033 0.365868 0.528263 -0.031293 -0.002776 17 C 0.000792 -0.011823 0.356659 -0.031293 5.385762 0.365868 18 H 0.000775 -0.000685 -0.031293 -0.002776 0.365868 0.528262 19 C -0.000021 -0.000329 -0.029141 0.004087 0.327264 -0.029695 20 C 0.000006 -0.000007 0.327273 -0.029695 -0.029140 0.004087 21 O 0.000000 0.000000 -0.074050 0.000192 0.003831 -0.000034 22 O -0.000001 0.002157 0.003831 -0.000034 -0.074050 0.000192 23 O 0.000000 0.000042 -0.098216 0.002657 -0.098218 0.002657 19 20 21 22 23 1 C -0.004091 0.000600 0.000025 -0.003724 0.001224 2 C 0.000600 -0.004091 -0.003724 0.000025 0.001224 3 C -0.000147 -0.001999 -0.000620 0.000013 -0.001352 4 C 0.000412 0.000632 0.000156 0.000003 -0.000002 5 C 0.000632 0.000412 0.000003 0.000156 -0.000002 6 C -0.002001 -0.000147 0.000013 -0.000620 -0.001352 7 H -0.000007 -0.000329 0.002157 0.000000 0.000042 8 H -0.000194 0.008003 0.004263 -0.000013 -0.000010 9 H -0.000059 0.000185 -0.000022 -0.000001 0.000040 10 H 0.000185 -0.000059 -0.000001 -0.000022 0.000040 11 H 0.008003 -0.000193 -0.000013 0.004263 -0.000011 12 H 0.000006 -0.000021 -0.000001 0.000000 0.000000 13 H -0.000021 0.000006 0.000000 -0.000001 0.000000 14 H -0.000329 -0.000007 0.000000 0.002157 0.000042 15 C -0.029141 0.327273 -0.074050 0.003831 -0.098216 16 H 0.004087 -0.029695 0.000192 -0.000034 0.002657 17 C 0.327264 -0.029140 0.003831 -0.074050 -0.098218 18 H -0.029695 0.004087 -0.000034 0.000192 0.002657 19 C 4.324271 -0.024426 -0.000007 0.590934 0.208945 20 C -0.024426 4.324270 0.590937 -0.000007 0.208935 21 O -0.000007 0.590937 7.998521 -0.000030 -0.063864 22 O 0.590934 -0.000007 -0.000030 7.998523 -0.063864 23 O 0.208945 0.208935 -0.063864 -0.063864 8.376361 Mulliken charges: 1 1 C -0.312394 2 C -0.312400 3 C -0.129688 4 C -0.099829 5 C -0.099824 6 C -0.129695 7 H 0.163724 8 H 0.184122 9 H 0.167709 10 H 0.167708 11 H 0.184119 12 H 0.142452 13 H 0.142452 14 H 0.163722 15 C -0.221114 16 H 0.175621 17 C -0.221123 18 H 0.175624 19 C 0.624778 20 C 0.624773 21 O -0.457731 22 O -0.457730 23 O -0.475277 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039433 2 C 0.039431 3 C 0.034036 4 C 0.042623 5 C 0.042628 6 C 0.034028 15 C -0.045493 17 C -0.045499 19 C 0.624778 20 C 0.624773 21 O -0.457731 22 O -0.457730 23 O -0.475277 Electronic spatial extent (au): = 1897.6294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3055 Y= 0.0000 Z= -1.6302 Tot= 5.5503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4258 YY= -81.7935 ZZ= -68.4239 XY= 0.0002 XZ= 1.7928 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2114 YY= -4.5791 ZZ= 8.7905 XY= 0.0002 XZ= 1.7928 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6192 YYY= 0.0008 ZZZ= 0.8614 XYY= 26.9340 XXY= -0.0006 XXZ= -10.7898 XZZ= -0.2201 YZZ= -0.0002 YYZ= -4.0714 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.5985 YYYY= -844.8547 ZZZZ= -410.8060 XXXY= 0.0016 XXXZ= -8.2854 YYYX= 0.0007 YYYZ= 0.0004 ZZZX= -4.1968 ZZZY= 0.0007 XXYY= -374.6633 XXZZ= -253.5671 YYZZ= -189.1554 XXYZ= -0.0004 YYXZ= -0.9604 ZZXY= 0.0001 N-N= 8.142256581808D+02 E-N=-3.055803731087D+03 KE= 6.071046396363D+02 1|1| IMPERIAL COLLEGE-CHWS-150|FTS|RB3LYP|6-31G(d)|C10H10O3|AO2013|30- Nov-2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connect ivity integral=grid=ultrafine||Title Card Required||0,1|C,0.9758060224 ,-0.7781039386,1.4764577627|C,0.9765062719,0.7799885955,1.4752066356|C ,1.4049726123,1.3666723161,0.146269198|C,2.3580294639,0.700299557,-0.6 178903682|C,2.3573541375,-0.7030614791,-0.6167836385|C,1.4036548702,-1 .367305069,0.1484317265|H,1.2839006408,2.44180386,0.0366432363|H,0.009 0153179,1.1850964511,1.784252766|H,1.6961940901,1.1419420374,2.2211812 719|H,1.6952227189,-1.1395059573,2.2229600285|H,0.0079710619,-1.181841 0351,1.7862188931|H,2.9255186909,1.2376761768,-1.374356536|H,2.9243229 814,-1.2421772201,-1.3724017696|H,1.2815750625,-2.4424966971,0.0405255 1|C,-0.3707366091,0.6985621958,-1.1359892751|H,-0.0523167094,1.3385022 132,-1.9457983917|C,-0.3713973057,-0.699598873,-1.134832133|H,-0.05365 31489,-1.3411704356,-1.9436173616|C,-1.4789778541,-1.1378233442,-0.257 2492408|C,-1.4778889024,1.1393009813,-0.259141384|O,-1.8786963063,2.24 37028088,-0.0045872579|O,-1.8808338338,-2.2414213067,-0.0008700455|O,- 2.0503102729,0.0014901625,0.3222883734||Version=EM64W-G09RevD.01|State =1-A|HF=-612.6793354|RMSD=6.176e-009|RMSF=4.846e-006|Dipole=2.1104879, -0.0014829,-0.5605411|Quadrupole=-3.219303,-3.4044538,6.6237568,0.0008 315,0.9570513,0.0079359|PG=C01 [X(C10H10O3)]||@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 25 minutes 0.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 14:19:39 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\Exo_product\631Gd_TSberny_exo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9758060224,-0.7781039386,1.4764577627 C,0,0.9765062719,0.7799885955,1.4752066356 C,0,1.4049726123,1.3666723161,0.146269198 C,0,2.3580294639,0.700299557,-0.6178903682 C,0,2.3573541375,-0.7030614791,-0.6167836385 C,0,1.4036548702,-1.367305069,0.1484317265 H,0,1.2839006408,2.44180386,0.0366432363 H,0,0.0090153179,1.1850964511,1.784252766 H,0,1.6961940901,1.1419420374,2.2211812719 H,0,1.6952227189,-1.1395059573,2.2229600285 H,0,0.0079710619,-1.1818410351,1.7862188931 H,0,2.9255186909,1.2376761768,-1.374356536 H,0,2.9243229814,-1.2421772201,-1.3724017696 H,0,1.2815750625,-2.4424966971,0.04052551 C,0,-0.3707366091,0.6985621958,-1.1359892751 H,0,-0.0523167094,1.3385022132,-1.9457983917 C,0,-0.3713973057,-0.699598873,-1.134832133 H,0,-0.0536531489,-1.3411704356,-1.9436173616 C,0,-1.4789778541,-1.1378233442,-0.2572492408 C,0,-1.4778889024,1.1393009813,-0.259141384 O,0,-1.8786963063,2.2437028088,-0.0045872579 O,0,-1.8808338338,-2.2414213067,-0.0008700455 O,0,-2.0503102729,0.0014901625,0.3222883734 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5581 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5146 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0979 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0935 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5145 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0935 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0979 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3915 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.2899 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4034 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3915 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0877 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.0875 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.2898 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0801 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3982 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4795 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0801 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4795 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.2021 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4001 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2021 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4001 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.8423 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.2336 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 111.7066 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 106.4409 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 110.7808 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 105.4157 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8424 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 111.7068 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 109.2335 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.7806 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 106.4411 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 105.4153 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.3481 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 116.0994 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 99.1455 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 119.6266 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 94.8118 calculate D2E/DX2 analytically ! ! A18 A(7,3,15) 98.3761 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.5627 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 120.1773 calculate D2E/DX2 analytically ! ! A21 A(5,4,12) 119.6602 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.5624 calculate D2E/DX2 analytically ! ! A23 A(4,5,13) 119.6602 calculate D2E/DX2 analytically ! ! A24 A(6,5,13) 120.1776 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.347 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 116.0994 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 99.1474 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 119.6261 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 94.8134 calculate D2E/DX2 analytically ! ! A30 A(14,6,17) 98.3762 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 91.052 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 106.9577 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 99.2944 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 126.3858 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 119.2387 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 107.2808 calculate D2E/DX2 analytically ! ! A37 A(6,17,15) 106.9592 calculate D2E/DX2 analytically ! ! A38 A(6,17,18) 91.0539 calculate D2E/DX2 analytically ! ! A39 A(6,17,19) 99.2957 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 126.3851 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 107.28 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 119.2376 calculate D2E/DX2 analytically ! ! A43 A(17,19,22) 130.4413 calculate D2E/DX2 analytically ! ! A44 A(17,19,23) 108.058 calculate D2E/DX2 analytically ! ! A45 A(22,19,23) 121.4893 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 130.442 calculate D2E/DX2 analytically ! ! A47 A(15,20,23) 108.0578 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 121.4889 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 108.8177 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0039 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 125.5911 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -118.1834 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 118.1753 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -116.2297 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -0.0042 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -125.5989 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -0.0039 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 116.2216 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 33.6949 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) -171.2181 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,17) -67.1436 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,5) -86.1063 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,14) 68.9806 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,17) 173.0552 calculate D2E/DX2 analytically ! ! D16 D(11,1,6,5) 159.7881 calculate D2E/DX2 analytically ! ! D17 D(11,1,6,14) -45.125 calculate D2E/DX2 analytically ! ! D18 D(11,1,6,17) 58.9496 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -33.6888 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) 171.2203 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) 67.147 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -159.7822 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,7) 45.1269 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,15) -58.9465 calculate D2E/DX2 analytically ! ! D25 D(9,2,3,4) 86.1126 calculate D2E/DX2 analytically ! ! D26 D(9,2,3,7) -68.9783 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,15) -173.0517 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 35.5949 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,12) -158.8697 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,5) -170.198 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,12) -4.6626 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,5) -67.7212 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,12) 97.8142 calculate D2E/DX2 analytically ! ! D34 D(2,3,15,16) 168.6518 calculate D2E/DX2 analytically ! ! D35 D(2,3,15,17) -62.6008 calculate D2E/DX2 analytically ! ! D36 D(2,3,15,20) 48.7816 calculate D2E/DX2 analytically ! ! D37 D(4,3,15,16) -70.5689 calculate D2E/DX2 analytically ! ! D38 D(4,3,15,17) 58.1785 calculate D2E/DX2 analytically ! ! D39 D(4,3,15,20) 169.5609 calculate D2E/DX2 analytically ! ! D40 D(7,3,15,16) 50.3509 calculate D2E/DX2 analytically ! ! D41 D(7,3,15,17) 179.0983 calculate D2E/DX2 analytically ! ! D42 D(7,3,15,20) -69.5193 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,13) 165.6118 calculate D2E/DX2 analytically ! ! D45 D(12,4,5,6) -165.6121 calculate D2E/DX2 analytically ! ! D46 D(12,4,5,13) -0.0001 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -35.5966 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,14) 170.2002 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) 67.7225 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 158.8681 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,14) 4.6648 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) -97.8129 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,15) 62.6034 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,18) -168.6487 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,19) -48.7792 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,15) -58.1756 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,18) 70.5723 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,19) -169.5581 calculate D2E/DX2 analytically ! ! D59 D(14,6,17,15) -179.0952 calculate D2E/DX2 analytically ! ! D60 D(14,6,17,18) -50.3473 calculate D2E/DX2 analytically ! ! D61 D(14,6,17,19) 69.5222 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,6) -0.0017 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -104.396 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 105.765 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,6) 104.3891 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0052 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -149.8441 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,6) -105.7667 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) 149.839 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0001 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) 71.9405 calculate D2E/DX2 analytically ! ! D72 D(3,15,20,23) -106.8221 calculate D2E/DX2 analytically ! ! D73 D(16,15,20,21) -24.5438 calculate D2E/DX2 analytically ! ! D74 D(16,15,20,23) 156.6936 calculate D2E/DX2 analytically ! ! D75 D(17,15,20,21) -176.9329 calculate D2E/DX2 analytically ! ! D76 D(17,15,20,23) 4.3044 calculate D2E/DX2 analytically ! ! D77 D(6,17,19,22) -71.9388 calculate D2E/DX2 analytically ! ! D78 D(6,17,19,23) 106.824 calculate D2E/DX2 analytically ! ! D79 D(15,17,19,22) 176.9327 calculate D2E/DX2 analytically ! ! D80 D(15,17,19,23) -4.3046 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,22) 24.5482 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,23) -156.6891 calculate D2E/DX2 analytically ! ! D83 D(17,19,23,20) 7.0736 calculate D2E/DX2 analytically ! ! D84 D(22,19,23,20) -174.0306 calculate D2E/DX2 analytically ! ! D85 D(15,20,23,19) -7.0736 calculate D2E/DX2 analytically ! ! D86 D(21,20,23,19) 174.0307 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 0.975806 -0.778104 1.476458 2 6 0 0.976506 0.779989 1.475207 3 6 0 1.404973 1.366672 0.146269 4 6 0 2.358029 0.700300 -0.617890 5 6 0 2.357354 -0.703061 -0.616784 6 6 0 1.403655 -1.367305 0.148432 7 1 0 1.283901 2.441804 0.036643 8 1 0 0.009015 1.185096 1.784253 9 1 0 1.696194 1.141942 2.221181 10 1 0 1.695223 -1.139506 2.222960 11 1 0 0.007971 -1.181841 1.786219 12 1 0 2.925519 1.237676 -1.374357 13 1 0 2.924323 -1.242177 -1.372402 14 1 0 1.281575 -2.442497 0.040526 15 6 0 -0.370737 0.698562 -1.135989 16 1 0 -0.052317 1.338502 -1.945798 17 6 0 -0.371397 -0.699599 -1.134832 18 1 0 -0.053653 -1.341170 -1.943617 19 6 0 -1.478978 -1.137823 -0.257249 20 6 0 -1.477889 1.139301 -0.259141 21 8 0 -1.878696 2.243703 -0.004587 22 8 0 -1.880834 -2.241421 -0.000870 23 8 0 -2.050310 0.001490 0.322288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558093 0.000000 3 C 2.560010 1.514548 0.000000 4 C 2.912475 2.509185 1.391514 0.000000 5 C 2.509176 2.912491 2.402723 1.403362 0.000000 6 C 1.514551 2.560011 2.733979 2.402721 1.391516 7 H 3.540592 2.219366 1.087467 2.148256 3.386657 8 H 2.209882 1.093463 2.159782 3.394582 3.852896 9 H 2.181776 1.097925 2.107267 2.948458 3.448944 10 H 1.097924 2.181776 3.267693 3.448859 2.948397 11 H 1.093462 2.209879 3.337060 3.852917 3.394592 12 H 3.998986 3.482548 2.154299 1.087685 2.159442 13 H 3.482540 3.999002 3.379480 2.159442 1.087685 14 H 2.219369 3.540592 3.812634 3.386655 2.148253 15 C 3.289164 2.939394 2.289913 2.777516 3.110724 16 H 4.153179 3.615756 2.549751 2.824962 3.426482 17 C 2.939380 3.289122 3.011011 3.110742 2.777494 18 H 3.615763 4.153180 3.718552 3.426567 2.825000 19 C 3.026731 3.564942 3.840898 4.269822 3.877593 20 C 3.565020 3.026735 2.920093 3.877589 4.269812 21 O 4.412822 3.533331 3.402120 4.550613 5.196376 22 O 3.533297 4.412722 4.882265 5.196383 4.550619 23 O 3.331254 3.331201 3.719366 4.561330 4.561333 6 7 8 9 10 6 C 0.000000 7 H 3.812630 0.000000 8 H 3.337017 2.501756 0.000000 9 H 3.267750 2.575235 1.743371 0.000000 10 H 2.107266 4.216035 2.905088 2.281449 0.000000 11 H 2.159786 4.221352 2.366939 2.905040 1.743374 12 H 3.379479 2.477045 4.299485 3.801091 4.483894 13 H 2.154303 4.271781 4.935093 4.483990 3.801033 14 H 1.087467 4.884303 4.221306 4.216085 2.575249 15 C 3.010982 2.674282 2.984751 3.967289 4.350773 16 H 3.718474 2.633026 3.733708 4.523234 5.154897 17 C 2.289849 3.739088 3.495404 4.350751 3.967267 18 H 2.549725 4.474525 4.503662 5.154936 4.523229 19 C 2.920070 4.531402 3.431881 4.628354 4.028274 20 C 3.840896 3.067814 2.527537 4.028252 4.628437 21 O 4.882276 3.169063 2.807855 4.352903 5.401941 22 O 3.402093 5.652393 4.301072 5.401832 4.352909 23 O 3.719368 4.141701 2.789101 4.352323 4.352406 11 12 13 14 15 11 H 0.000000 12 H 4.935118 0.000000 13 H 4.299492 2.479854 0.000000 14 H 2.501752 4.271781 2.477045 0.000000 15 C 3.495517 3.348546 3.831420 3.739060 0.000000 16 H 4.503745 3.033845 3.981090 4.474450 1.080141 17 C 2.984798 3.831457 3.348522 2.674224 1.398162 18 H 3.733746 3.981202 3.033880 2.632979 2.216600 19 C 2.527591 5.127428 4.543513 3.067816 2.317907 20 C 3.432052 4.543499 5.127403 4.531414 1.479493 21 O 4.301262 5.095963 6.090260 5.652417 2.437514 22 O 2.807843 6.090288 5.095991 3.169065 3.494623 23 O 2.789245 5.400522 5.400524 4.141729 2.330976 16 17 18 19 20 16 H 0.000000 17 C 2.216604 0.000000 18 H 2.679674 1.080143 0.000000 19 C 3.319450 1.479502 2.217372 0.000000 20 C 2.217374 2.317911 3.319434 2.277125 0.000000 21 O 2.814845 3.494629 4.465640 3.414430 1.202143 22 O 4.465655 2.437516 2.814837 1.202143 3.414433 23 O 3.305117 2.330982 3.305103 1.400114 1.400122 21 22 23 21 O 0.000000 22 O 4.485126 0.000000 23 O 2.272403 2.272401 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.033588 -0.779083 1.444140 2 6 0 1.033529 0.779010 1.444181 3 6 0 1.410242 1.367002 0.100228 4 6 0 2.333474 0.701728 -0.700623 5 6 0 2.333482 -0.701634 -0.700678 6 6 0 1.410256 -1.366976 0.100128 7 1 0 1.284548 2.442165 -0.003745 8 1 0 0.078469 1.183389 1.790591 9 1 0 1.781240 1.140697 2.162198 10 1 0 1.781379 -1.140751 2.162084 11 1 0 0.078582 -1.183550 1.790594 12 1 0 2.871171 1.240008 -1.477923 13 1 0 2.871183 -1.239847 -1.478021 14 1 0 1.284603 -2.442138 -0.003907 15 6 0 -0.413216 0.699086 -1.113275 16 1 0 -0.126504 1.339851 -1.934202 17 6 0 -0.413193 -0.699076 -1.113276 18 1 0 -0.126532 -1.339823 -1.934237 19 6 0 -1.485963 -1.138568 -0.194070 20 6 0 -1.485988 1.138558 -0.194077 21 8 0 -1.877201 2.242552 0.076655 22 8 0 -1.877146 -2.242574 0.076658 23 8 0 -2.035078 -0.000014 0.407999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960625 0.8578351 0.6607393 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2256581808 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\Exo_product\631Gd_TSberny_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RB3LYP) = -612.679335422 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.25D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.61D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.08D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.18D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.22D-05. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.06D-12 4.38D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.23D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-15 Solved reduced A of dimension 413 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20309 -19.15155 -19.15155 -10.32739 -10.32737 Alpha occ. eigenvalues -- -10.23047 -10.23045 -10.22485 -10.22430 -10.21123 Alpha occ. eigenvalues -- -10.21071 -10.20923 -10.20906 -1.12483 -1.06177 Alpha occ. eigenvalues -- -1.02263 -0.87016 -0.81601 -0.76806 -0.76793 Alpha occ. eigenvalues -- -0.68535 -0.63853 -0.62134 -0.61585 -0.57093 Alpha occ. eigenvalues -- -0.53393 -0.50654 -0.50298 -0.48946 -0.46038 Alpha occ. eigenvalues -- -0.45477 -0.44230 -0.43983 -0.43597 -0.42797 Alpha occ. eigenvalues -- -0.41813 -0.40829 -0.39231 -0.37150 -0.36852 Alpha occ. eigenvalues -- -0.35454 -0.34495 -0.31899 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26310 -0.24220 Alpha virt. eigenvalues -- -0.07837 -0.05184 0.03435 0.04518 0.07074 Alpha virt. eigenvalues -- 0.09415 0.09949 0.11364 0.12203 0.12366 Alpha virt. eigenvalues -- 0.14891 0.15049 0.17166 0.17420 0.18645 Alpha virt. eigenvalues -- 0.19717 0.21325 0.21442 0.22512 0.24408 Alpha virt. eigenvalues -- 0.27110 0.27927 0.32360 0.32747 0.39004 Alpha virt. eigenvalues -- 0.40197 0.42379 0.44886 0.45773 0.46687 Alpha virt. eigenvalues -- 0.49413 0.51148 0.52325 0.53598 0.54194 Alpha virt. eigenvalues -- 0.55997 0.57676 0.58962 0.60040 0.60786 Alpha virt. eigenvalues -- 0.61610 0.63706 0.64182 0.64841 0.67738 Alpha virt. eigenvalues -- 0.69902 0.69972 0.73260 0.76279 0.76495 Alpha virt. eigenvalues -- 0.77492 0.79629 0.80065 0.80883 0.82089 Alpha virt. eigenvalues -- 0.82592 0.83831 0.84021 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86521 0.88674 0.89327 0.91074 0.93352 Alpha virt. eigenvalues -- 0.94483 0.97577 0.98522 0.99975 1.00653 Alpha virt. eigenvalues -- 1.03267 1.07049 1.07700 1.10072 1.10355 Alpha virt. eigenvalues -- 1.13341 1.16486 1.17541 1.21533 1.22905 Alpha virt. eigenvalues -- 1.24043 1.27625 1.33195 1.35510 1.38802 Alpha virt. eigenvalues -- 1.38844 1.39714 1.43777 1.47165 1.47357 Alpha virt. eigenvalues -- 1.48136 1.50626 1.51637 1.60110 1.62369 Alpha virt. eigenvalues -- 1.68568 1.70750 1.71629 1.73497 1.76198 Alpha virt. eigenvalues -- 1.77188 1.78515 1.80425 1.80974 1.83291 Alpha virt. eigenvalues -- 1.84659 1.85172 1.85182 1.87105 1.89820 Alpha virt. eigenvalues -- 1.94874 1.95144 1.95994 1.98228 1.98768 Alpha virt. eigenvalues -- 2.04138 2.04615 2.06716 2.09126 2.09882 Alpha virt. eigenvalues -- 2.14584 2.15955 2.22477 2.22939 2.25718 Alpha virt. eigenvalues -- 2.25853 2.28501 2.29275 2.30860 2.36276 Alpha virt. eigenvalues -- 2.36517 2.40350 2.42294 2.44878 2.50040 Alpha virt. eigenvalues -- 2.52773 2.55815 2.58309 2.62669 2.64356 Alpha virt. eigenvalues -- 2.65737 2.65983 2.67464 2.69523 2.70056 Alpha virt. eigenvalues -- 2.72322 2.81569 2.82334 2.90351 2.91235 Alpha virt. eigenvalues -- 2.99704 3.02482 3.09372 3.14508 3.23545 Alpha virt. eigenvalues -- 4.04710 4.11118 4.12113 4.20146 4.28974 Alpha virt. eigenvalues -- 4.29813 4.37609 4.39951 4.48858 4.55259 Alpha virt. eigenvalues -- 4.58740 4.73827 4.97460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081258 0.321567 -0.033578 -0.029356 -0.031780 0.381317 2 C 0.321567 5.081265 0.381317 -0.031780 -0.029357 -0.033577 3 C -0.033578 0.381317 4.979860 0.538692 -0.039105 -0.022558 4 C -0.029356 -0.031780 0.538692 4.898993 0.514995 -0.039106 5 C -0.031780 -0.029357 -0.039105 0.514995 4.899006 0.538683 6 C 0.381317 -0.033577 -0.022558 -0.039106 0.538683 4.979872 7 H 0.004810 -0.045518 0.364981 -0.039223 0.006563 0.000206 8 H -0.026253 0.360075 -0.031154 0.003525 0.000809 0.001460 9 H -0.032823 0.376803 -0.038422 -0.006090 0.001707 0.001987 10 H 0.376804 -0.032823 0.001987 0.001708 -0.006091 -0.038423 11 H 0.360077 -0.026254 0.001460 0.000809 0.003525 -0.031153 12 H -0.000144 0.005147 -0.048877 0.370499 -0.047978 0.005578 13 H 0.005147 -0.000144 0.005577 -0.047978 0.370499 -0.048877 14 H -0.045518 0.004810 0.000206 0.006563 -0.039224 0.364981 15 C -0.009499 -0.004671 0.099264 -0.010294 -0.028580 -0.016563 16 H 0.000096 0.000909 -0.010210 -0.004736 -0.000015 0.000916 17 C -0.004673 -0.009498 -0.016562 -0.028578 -0.010297 0.099271 18 H 0.000909 0.000096 0.000916 -0.000015 -0.004737 -0.010212 19 C -0.004091 0.000600 -0.000147 0.000412 0.000632 -0.002001 20 C 0.000600 -0.004091 -0.001999 0.000632 0.000412 -0.000147 21 O 0.000025 -0.003724 -0.000620 0.000156 0.000003 0.000013 22 O -0.003724 0.000025 0.000013 0.000003 0.000156 -0.000620 23 O 0.001224 0.001224 -0.001352 -0.000002 -0.000002 -0.001352 7 8 9 10 11 12 1 C 0.004810 -0.026253 -0.032823 0.376804 0.360077 -0.000144 2 C -0.045518 0.360075 0.376803 -0.032823 -0.026254 0.005147 3 C 0.364981 -0.031154 -0.038422 0.001987 0.001460 -0.048877 4 C -0.039223 0.003525 -0.006090 0.001708 0.000809 0.370499 5 C 0.006563 0.000809 0.001707 -0.006091 0.003525 -0.047978 6 C 0.000206 0.001460 0.001987 -0.038423 -0.031153 0.005578 7 H 0.562705 -0.000896 -0.000817 -0.000103 -0.000129 -0.006823 8 H -0.000896 0.544393 -0.035930 0.003825 -0.008524 -0.000168 9 H -0.000817 -0.035930 0.572304 -0.012204 0.003824 -0.000045 10 H -0.000103 0.003825 -0.012204 0.572304 -0.035929 -0.000004 11 H -0.000129 -0.008524 0.003824 -0.035929 0.544393 0.000014 12 H -0.006823 -0.000168 -0.000045 -0.000004 0.000014 0.585897 13 H -0.000125 0.000014 -0.000004 -0.000045 -0.000168 -0.006808 14 H -0.000003 -0.000129 -0.000103 -0.000816 -0.000896 -0.000125 15 C -0.011821 -0.008262 0.001871 0.000119 0.000915 0.000792 16 H -0.000685 0.000149 -0.000035 0.000005 -0.000022 0.000775 17 C 0.001323 0.000916 0.000119 0.001871 -0.008260 -0.000162 18 H -0.000033 -0.000022 0.000005 -0.000035 0.000149 -0.000002 19 C -0.000007 -0.000194 -0.000059 0.000185 0.008003 0.000006 20 C -0.000329 0.008003 0.000185 -0.000059 -0.000193 -0.000021 21 O 0.002157 0.004263 -0.000022 -0.000001 -0.000013 -0.000001 22 O 0.000000 -0.000013 -0.000001 -0.000022 0.004263 0.000000 23 O 0.000042 -0.000010 0.000040 0.000040 -0.000011 0.000000 13 14 15 16 17 18 1 C 0.005147 -0.045518 -0.009499 0.000096 -0.004673 0.000909 2 C -0.000144 0.004810 -0.004671 0.000909 -0.009498 0.000096 3 C 0.005577 0.000206 0.099264 -0.010210 -0.016562 0.000916 4 C -0.047978 0.006563 -0.010294 -0.004736 -0.028578 -0.000015 5 C 0.370499 -0.039224 -0.028580 -0.000015 -0.010297 -0.004737 6 C -0.048877 0.364981 -0.016563 0.000916 0.099271 -0.010212 7 H -0.000125 -0.000003 -0.011821 -0.000685 0.001323 -0.000033 8 H 0.000014 -0.000129 -0.008262 0.000149 0.000916 -0.000022 9 H -0.000004 -0.000103 0.001871 -0.000035 0.000119 0.000005 10 H -0.000045 -0.000816 0.000119 0.000005 0.001871 -0.000035 11 H -0.000168 -0.000896 0.000915 -0.000022 -0.008260 0.000149 12 H -0.006808 -0.000125 0.000792 0.000775 -0.000162 -0.000002 13 H 0.585896 -0.006823 -0.000162 -0.000002 0.000792 0.000775 14 H -0.006823 0.562708 0.001324 -0.000033 -0.011823 -0.000685 15 C -0.000162 0.001324 5.385750 0.365868 0.356659 -0.031293 16 H -0.000002 -0.000033 0.365868 0.528263 -0.031293 -0.002776 17 C 0.000792 -0.011823 0.356659 -0.031293 5.385762 0.365868 18 H 0.000775 -0.000685 -0.031293 -0.002776 0.365868 0.528262 19 C -0.000021 -0.000329 -0.029141 0.004087 0.327264 -0.029695 20 C 0.000006 -0.000007 0.327273 -0.029695 -0.029140 0.004087 21 O 0.000000 0.000000 -0.074050 0.000192 0.003831 -0.000034 22 O -0.000001 0.002157 0.003831 -0.000034 -0.074050 0.000192 23 O 0.000000 0.000042 -0.098216 0.002657 -0.098218 0.002657 19 20 21 22 23 1 C -0.004091 0.000600 0.000025 -0.003724 0.001224 2 C 0.000600 -0.004091 -0.003724 0.000025 0.001224 3 C -0.000147 -0.001999 -0.000620 0.000013 -0.001352 4 C 0.000412 0.000632 0.000156 0.000003 -0.000002 5 C 0.000632 0.000412 0.000003 0.000156 -0.000002 6 C -0.002001 -0.000147 0.000013 -0.000620 -0.001352 7 H -0.000007 -0.000329 0.002157 0.000000 0.000042 8 H -0.000194 0.008003 0.004263 -0.000013 -0.000010 9 H -0.000059 0.000185 -0.000022 -0.000001 0.000040 10 H 0.000185 -0.000059 -0.000001 -0.000022 0.000040 11 H 0.008003 -0.000193 -0.000013 0.004263 -0.000011 12 H 0.000006 -0.000021 -0.000001 0.000000 0.000000 13 H -0.000021 0.000006 0.000000 -0.000001 0.000000 14 H -0.000329 -0.000007 0.000000 0.002157 0.000042 15 C -0.029141 0.327273 -0.074050 0.003831 -0.098216 16 H 0.004087 -0.029695 0.000192 -0.000034 0.002657 17 C 0.327264 -0.029140 0.003831 -0.074050 -0.098218 18 H -0.029695 0.004087 -0.000034 0.000192 0.002657 19 C 4.324270 -0.024426 -0.000007 0.590934 0.208944 20 C -0.024426 4.324269 0.590938 -0.000007 0.208935 21 O -0.000007 0.590938 7.998521 -0.000030 -0.063864 22 O 0.590934 -0.000007 -0.000030 7.998523 -0.063864 23 O 0.208944 0.208935 -0.063864 -0.063864 8.376363 Mulliken charges: 1 1 C -0.312394 2 C -0.312400 3 C -0.129688 4 C -0.099829 5 C -0.099824 6 C -0.129695 7 H 0.163724 8 H 0.184122 9 H 0.167709 10 H 0.167708 11 H 0.184119 12 H 0.142452 13 H 0.142452 14 H 0.163722 15 C -0.221114 16 H 0.175621 17 C -0.221123 18 H 0.175624 19 C 0.624779 20 C 0.624774 21 O -0.457731 22 O -0.457730 23 O -0.475278 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039433 2 C 0.039431 3 C 0.034036 4 C 0.042623 5 C 0.042628 6 C 0.034027 15 C -0.045493 17 C -0.045499 19 C 0.624779 20 C 0.624774 21 O -0.457731 22 O -0.457730 23 O -0.475278 APT charges: 1 1 C 0.047707 2 C 0.047694 3 C 0.073468 4 C -0.068589 5 C -0.068587 6 C 0.073443 7 H 0.003828 8 H 0.012553 9 H -0.011336 10 H -0.011338 11 H 0.012550 12 H 0.031979 13 H 0.031981 14 H 0.003829 15 C -0.129863 16 H 0.019709 17 C -0.129803 18 H 0.019700 19 C 1.096826 20 C 1.096852 21 O -0.700529 22 O -0.700521 23 O -0.751553 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.048918 2 C 0.048912 3 C 0.077296 4 C -0.036610 5 C -0.036606 6 C 0.077272 15 C -0.110154 17 C -0.110103 19 C 1.096826 20 C 1.096852 21 O -0.700529 22 O -0.700521 23 O -0.751553 Electronic spatial extent (au): = 1897.6294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3055 Y= 0.0000 Z= -1.6302 Tot= 5.5503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4258 YY= -81.7935 ZZ= -68.4239 XY= 0.0002 XZ= 1.7928 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2114 YY= -4.5791 ZZ= 8.7905 XY= 0.0002 XZ= 1.7928 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6192 YYY= 0.0008 ZZZ= 0.8614 XYY= 26.9340 XXY= -0.0006 XXZ= -10.7898 XZZ= -0.2201 YZZ= -0.0002 YYZ= -4.0714 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.5986 YYYY= -844.8546 ZZZZ= -410.8060 XXXY= 0.0016 XXXZ= -8.2855 YYYX= 0.0007 YYYZ= 0.0004 ZZZX= -4.1968 ZZZY= 0.0007 XXYY= -374.6633 XXZZ= -253.5671 YYZZ= -189.1554 XXYZ= -0.0004 YYXZ= -0.9604 ZZXY= 0.0001 N-N= 8.142256581808D+02 E-N=-3.055803741305D+03 KE= 6.071046444944D+02 Exact polarizability: 125.206 0.000 122.735 -4.398 0.001 86.852 Approx polarizability: 224.889 -0.003 242.496 -7.482 0.002 134.557 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -448.2651 -6.4366 -5.2753 0.0002 0.0005 0.0010 Low frequencies --- 9.6033 57.0493 109.0767 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.2016420 15.9411532 7.6798658 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -448.2650 57.0376 109.0730 Red. masses -- 7.8085 4.5801 5.9946 Frc consts -- 0.9245 0.0088 0.0420 IR Inten -- 5.4505 0.4042 0.0613 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.10 0.19 0.05 0.07 0.01 0.04 2 6 0.02 0.00 0.02 0.10 0.19 -0.05 -0.07 0.01 -0.04 3 6 0.33 0.09 0.18 0.11 0.04 -0.11 -0.25 -0.01 -0.11 4 6 -0.02 0.06 0.03 0.04 -0.09 -0.07 -0.11 0.09 -0.05 5 6 -0.02 -0.06 0.03 -0.04 -0.09 0.07 0.11 0.09 0.05 6 6 0.33 -0.09 0.18 -0.11 0.04 0.11 0.25 -0.01 0.11 7 1 0.19 0.07 0.10 0.18 0.04 -0.21 -0.38 -0.03 -0.14 8 1 -0.03 0.01 -0.11 0.17 0.34 -0.04 -0.08 -0.06 0.03 9 1 -0.11 -0.03 0.17 0.18 0.14 -0.11 -0.03 0.12 -0.14 10 1 -0.11 0.03 0.17 -0.18 0.14 0.11 0.03 0.12 0.14 11 1 -0.03 -0.01 -0.11 -0.17 0.34 0.04 0.08 -0.06 -0.03 12 1 -0.20 -0.01 -0.15 0.07 -0.20 -0.12 -0.20 0.12 -0.09 13 1 -0.20 0.01 -0.15 -0.07 -0.20 0.12 0.20 0.12 0.09 14 1 0.19 -0.07 0.10 -0.18 0.04 0.21 0.38 -0.03 0.14 15 6 -0.29 -0.08 -0.24 -0.02 0.02 0.03 0.05 -0.09 0.00 16 1 0.12 0.07 0.04 -0.06 0.06 0.04 -0.02 -0.13 -0.05 17 6 -0.29 0.08 -0.24 0.02 0.02 -0.03 -0.05 -0.09 0.00 18 1 0.12 -0.07 0.04 0.06 0.06 -0.04 0.02 -0.13 0.05 19 6 -0.04 0.01 -0.02 0.00 -0.05 -0.09 -0.08 -0.03 -0.04 20 6 -0.04 -0.01 -0.02 0.00 -0.05 0.09 0.08 -0.03 0.04 21 8 0.02 0.00 0.01 0.02 -0.07 0.19 0.25 0.01 0.11 22 8 0.02 0.00 0.01 -0.02 -0.07 -0.19 -0.25 0.01 -0.11 23 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.02 0.00 4 5 6 A A A Frequencies -- 135.4643 162.5996 181.0525 Red. masses -- 8.0308 6.4295 13.9057 Frc consts -- 0.0868 0.1002 0.2686 IR Inten -- 5.7461 0.2068 0.9865 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 0.05 0.00 0.06 -0.06 -0.11 0.00 0.00 2 6 0.25 0.00 0.05 0.00 0.06 0.06 -0.11 0.00 0.00 3 6 0.15 0.00 0.03 0.20 0.14 0.17 -0.06 0.00 0.01 4 6 0.08 0.00 -0.05 0.07 0.13 0.08 -0.05 0.00 0.03 5 6 0.08 0.00 -0.05 -0.07 0.13 -0.08 -0.05 0.00 0.03 6 6 0.15 0.00 0.03 -0.20 0.14 -0.17 -0.06 0.00 0.01 7 1 0.17 0.01 0.04 0.17 0.14 0.18 -0.05 0.01 0.01 8 1 0.26 -0.01 0.10 -0.05 0.06 -0.06 -0.11 -0.01 -0.01 9 1 0.28 0.00 0.01 -0.12 0.01 0.22 -0.12 0.00 0.01 10 1 0.28 0.00 0.01 0.12 0.01 -0.22 -0.12 0.00 0.01 11 1 0.26 0.01 0.10 0.05 0.06 0.06 -0.11 0.01 -0.01 12 1 0.02 0.00 -0.09 0.12 0.16 0.13 -0.04 0.00 0.04 13 1 0.02 0.00 -0.09 -0.12 0.16 -0.13 -0.04 0.00 0.04 14 1 0.17 -0.01 0.04 -0.17 0.14 -0.18 -0.05 -0.01 0.01 15 6 0.04 0.00 0.18 -0.07 -0.18 -0.10 -0.01 0.00 -0.09 16 1 0.05 -0.02 0.17 0.08 -0.22 -0.08 -0.10 -0.01 -0.12 17 6 0.04 0.00 0.18 0.07 -0.18 0.10 -0.01 0.00 -0.09 18 1 0.05 0.02 0.17 -0.08 -0.22 0.08 -0.10 0.01 -0.12 19 6 -0.12 0.01 0.02 -0.07 -0.08 0.07 0.12 0.01 0.05 20 6 -0.12 -0.01 0.02 0.07 -0.08 -0.07 0.12 -0.01 0.05 21 8 -0.29 -0.02 -0.18 0.20 -0.05 0.00 -0.18 -0.05 -0.25 22 8 -0.29 0.02 -0.18 -0.20 -0.05 0.00 -0.18 0.05 -0.25 23 8 -0.14 0.00 0.01 0.00 -0.05 0.00 0.58 0.00 0.52 7 8 9 A A A Frequencies -- 224.6264 238.7800 364.4367 Red. masses -- 1.8653 3.7483 3.1250 Frc consts -- 0.0555 0.1259 0.2445 IR Inten -- 0.0017 2.1657 2.9606 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.02 0.05 -0.12 0.00 -0.15 0.14 0.00 0.04 2 6 -0.16 0.02 -0.05 -0.12 0.00 -0.15 0.14 0.00 0.04 3 6 0.02 -0.01 -0.01 0.07 0.00 -0.09 -0.11 -0.02 -0.04 4 6 0.04 -0.05 0.03 0.22 0.00 0.07 0.07 0.00 0.13 5 6 -0.04 -0.05 -0.03 0.22 0.00 0.07 0.07 0.00 0.13 6 6 -0.02 -0.01 0.01 0.07 0.00 -0.09 -0.11 0.02 -0.04 7 1 0.08 -0.01 -0.03 0.11 0.00 -0.11 -0.18 -0.03 -0.08 8 1 -0.31 -0.14 -0.30 -0.16 0.01 -0.27 0.21 -0.01 0.25 9 1 -0.41 0.22 0.10 -0.22 -0.02 -0.04 0.32 0.00 -0.15 10 1 0.41 0.22 -0.10 -0.22 0.02 -0.04 0.32 0.00 -0.15 11 1 0.31 -0.14 0.30 -0.16 -0.01 -0.27 0.21 0.01 0.25 12 1 0.09 -0.06 0.06 0.40 0.00 0.20 0.22 -0.01 0.22 13 1 -0.09 -0.06 -0.06 0.40 0.00 0.20 0.22 0.01 0.22 14 1 -0.08 -0.01 0.03 0.11 0.00 -0.11 -0.18 0.03 -0.08 15 6 -0.02 0.02 -0.01 -0.03 0.00 0.03 -0.09 0.01 -0.14 16 1 -0.02 0.02 -0.01 -0.06 -0.01 0.01 -0.11 0.00 -0.15 17 6 0.02 0.02 0.01 -0.03 0.00 0.03 -0.09 -0.01 -0.14 18 1 0.02 0.02 0.01 -0.06 0.01 0.01 -0.11 0.00 -0.15 19 6 0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 20 6 -0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 21 8 0.00 0.00 0.04 -0.07 -0.02 0.06 -0.04 -0.02 0.05 22 8 0.00 0.00 -0.04 -0.07 0.02 0.06 -0.04 0.02 0.05 23 8 0.00 0.00 0.00 -0.03 0.00 0.05 0.05 0.00 -0.02 10 11 12 A A A Frequencies -- 406.8404 414.7036 527.6537 Red. masses -- 9.8346 5.9322 3.6439 Frc consts -- 0.9591 0.6011 0.5977 IR Inten -- 7.9831 0.1967 0.0344 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 0.03 0.10 -0.04 -0.03 -0.12 0.14 2 6 0.04 0.00 -0.03 -0.03 0.10 0.04 0.03 -0.12 -0.14 3 6 -0.06 0.00 -0.05 -0.02 0.02 0.03 -0.01 0.01 -0.14 4 6 0.06 0.00 0.08 0.06 0.00 0.10 0.21 0.13 0.04 5 6 0.06 0.00 0.08 -0.06 0.00 -0.10 -0.21 0.13 -0.04 6 6 -0.06 0.00 -0.05 0.02 0.02 -0.03 0.01 0.01 0.14 7 1 -0.12 -0.01 -0.10 0.06 0.03 -0.01 -0.03 0.03 0.07 8 1 0.08 0.00 0.08 -0.06 0.06 0.00 0.09 -0.06 -0.06 9 1 0.12 -0.01 -0.11 -0.07 0.12 0.08 0.12 -0.08 -0.26 10 1 0.12 0.01 -0.11 0.07 0.12 -0.08 -0.12 -0.08 0.26 11 1 0.08 0.00 0.08 0.06 0.06 0.00 -0.09 -0.06 0.06 12 1 0.18 -0.01 0.15 0.14 0.04 0.17 0.48 0.07 0.18 13 1 0.18 0.01 0.15 -0.14 0.04 -0.17 -0.48 0.07 -0.18 14 1 -0.12 0.01 -0.10 -0.06 0.03 0.01 0.03 0.03 -0.07 15 6 -0.18 -0.03 0.09 0.26 0.02 0.26 0.02 0.01 -0.01 16 1 -0.24 0.01 0.10 0.22 0.15 0.35 -0.03 -0.02 -0.05 17 6 -0.18 0.03 0.09 -0.26 0.02 -0.26 -0.02 0.01 0.01 18 1 -0.24 -0.01 0.10 -0.22 0.15 -0.35 0.03 -0.02 0.05 19 6 -0.07 -0.02 0.10 -0.13 -0.07 -0.11 -0.01 -0.01 0.02 20 6 -0.07 0.02 0.10 0.13 -0.07 0.11 0.01 -0.01 -0.02 21 8 0.26 0.23 -0.26 0.03 -0.05 -0.13 0.01 -0.01 0.00 22 8 0.26 -0.23 -0.26 -0.03 -0.05 0.13 -0.01 -0.01 0.00 23 8 -0.21 0.00 0.24 0.00 -0.05 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 559.5157 592.8205 601.6503 Red. masses -- 3.5300 6.2208 4.9053 Frc consts -- 0.6511 1.2881 1.0462 IR Inten -- 0.1845 0.1952 10.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 -0.08 0.06 -0.06 -0.20 0.01 0.02 -0.01 2 6 -0.01 0.11 0.08 0.06 0.06 -0.20 -0.01 0.02 0.01 3 6 -0.13 -0.06 0.02 -0.01 0.33 -0.02 -0.05 -0.02 0.00 4 6 0.06 -0.08 0.21 -0.15 0.03 0.18 0.02 -0.04 0.07 5 6 -0.06 -0.08 -0.21 -0.15 -0.03 0.18 -0.02 -0.04 -0.07 6 6 0.13 -0.06 -0.02 -0.01 -0.33 -0.02 0.05 -0.02 0.00 7 1 0.00 -0.05 -0.08 -0.04 0.32 -0.09 0.04 -0.01 0.00 8 1 0.06 0.12 0.27 0.10 -0.04 0.03 0.03 0.03 0.10 9 1 0.18 0.07 -0.09 0.14 -0.11 -0.20 0.07 0.01 -0.06 10 1 -0.18 0.07 0.09 0.14 0.11 -0.20 -0.07 0.01 0.06 11 1 -0.06 0.12 -0.27 0.10 0.04 0.03 -0.03 0.03 -0.10 12 1 0.21 0.04 0.39 -0.04 -0.22 0.08 0.09 0.00 0.15 13 1 -0.21 0.04 -0.39 -0.04 0.22 0.08 -0.09 0.00 -0.15 14 1 0.00 -0.05 0.08 -0.04 -0.32 -0.09 -0.04 -0.01 0.00 15 6 0.00 -0.06 -0.06 0.05 -0.02 0.04 -0.21 0.12 0.04 16 1 0.04 -0.16 -0.13 0.07 0.02 0.09 -0.40 0.33 0.13 17 6 0.00 -0.06 0.06 0.05 0.02 0.04 0.21 0.12 -0.04 18 1 -0.04 -0.16 0.13 0.07 -0.02 0.09 0.40 0.33 -0.13 19 6 0.03 0.04 0.06 0.06 0.07 0.05 0.15 -0.11 -0.10 20 6 -0.03 0.04 -0.06 0.06 -0.07 0.05 -0.15 -0.11 0.10 21 8 -0.04 0.00 0.06 0.00 -0.09 -0.02 0.14 0.06 -0.12 22 8 0.04 0.00 -0.06 0.00 0.09 -0.02 -0.14 0.06 0.12 23 8 0.00 0.05 0.00 -0.05 0.00 -0.02 0.00 -0.13 0.00 16 17 18 A A A Frequencies -- 627.5186 709.0822 732.9322 Red. masses -- 9.6827 7.8915 5.6433 Frc consts -- 2.2465 2.3378 1.7861 IR Inten -- 2.9946 26.6679 4.6188 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.07 0.01 0.00 -0.01 0.02 0.01 -0.01 2 6 0.02 0.02 -0.07 -0.01 0.00 0.01 0.02 -0.01 -0.01 3 6 0.02 0.13 0.01 -0.03 0.01 0.00 0.00 0.04 0.01 4 6 -0.06 0.00 0.04 -0.05 -0.04 0.01 -0.04 -0.01 -0.03 5 6 -0.06 0.00 0.04 0.05 -0.04 -0.01 -0.04 0.01 -0.03 6 6 0.02 -0.13 0.01 0.03 0.01 0.00 0.00 -0.04 0.01 7 1 0.13 0.15 0.05 0.16 0.04 0.08 0.24 0.09 0.16 8 1 0.01 -0.05 -0.03 0.02 0.00 0.09 -0.01 -0.06 -0.06 9 1 0.01 -0.03 -0.03 0.06 -0.01 -0.06 -0.02 0.03 0.01 10 1 0.01 0.03 -0.03 -0.06 -0.01 0.06 -0.02 -0.03 0.01 11 1 0.01 0.05 -0.03 -0.02 0.00 -0.09 -0.01 0.06 -0.06 12 1 0.04 -0.07 0.05 -0.07 -0.01 0.01 0.24 0.02 0.19 13 1 0.04 0.07 0.05 0.07 -0.01 -0.01 0.24 -0.02 0.19 14 1 0.13 -0.15 0.05 -0.16 0.04 -0.08 0.24 -0.09 0.16 15 6 0.00 0.05 0.06 0.13 0.35 -0.15 0.06 0.02 0.06 16 1 0.25 -0.21 -0.06 -0.01 0.28 -0.27 0.29 0.01 0.15 17 6 0.00 -0.05 0.06 -0.13 0.35 0.15 0.06 -0.02 0.06 18 1 0.26 0.21 -0.06 0.01 0.28 0.27 0.29 -0.01 0.15 19 6 -0.03 -0.35 -0.07 -0.09 -0.04 0.28 -0.28 0.07 -0.27 20 6 -0.03 0.35 -0.07 0.09 -0.04 -0.28 -0.28 -0.07 -0.27 21 8 -0.10 0.36 0.08 0.10 -0.17 -0.01 0.09 -0.03 0.05 22 8 -0.10 -0.36 0.08 -0.10 -0.17 0.01 0.09 0.03 0.05 23 8 0.21 0.00 -0.11 0.00 -0.11 0.00 0.07 0.00 0.18 19 20 21 A A A Frequencies -- 744.1049 765.3938 828.2383 Red. masses -- 1.2106 7.0133 1.3781 Frc consts -- 0.3949 2.4207 0.5570 IR Inten -- 55.2984 5.5297 9.6401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.04 0.01 -0.02 0.05 -0.05 0.07 2 6 -0.01 -0.01 0.02 0.04 0.01 0.02 0.05 0.05 0.07 3 6 0.00 0.02 0.00 0.03 -0.03 0.01 -0.01 0.07 -0.03 4 6 -0.05 -0.01 -0.05 0.04 0.03 -0.03 0.02 0.00 0.00 5 6 -0.05 0.01 -0.05 -0.04 0.03 0.03 0.02 0.00 0.00 6 6 0.00 -0.02 0.00 -0.03 -0.03 -0.01 -0.01 -0.07 -0.03 7 1 0.37 0.09 0.23 -0.15 -0.05 -0.05 -0.01 0.06 -0.10 8 1 0.02 0.01 0.07 -0.01 0.02 -0.14 -0.15 -0.19 -0.19 9 1 0.04 -0.01 -0.03 -0.06 0.00 0.12 -0.24 0.27 0.25 10 1 0.04 0.01 -0.03 0.06 0.00 -0.12 -0.24 -0.27 0.25 11 1 0.02 -0.01 0.07 0.01 0.02 0.14 -0.15 0.19 -0.19 12 1 0.37 0.07 0.30 -0.06 -0.02 -0.13 -0.01 -0.08 -0.08 13 1 0.37 -0.07 0.30 0.06 -0.02 0.13 -0.01 0.08 -0.08 14 1 0.37 -0.09 0.23 0.15 -0.05 0.05 -0.01 -0.06 -0.10 15 6 -0.01 0.01 -0.02 0.12 -0.03 0.18 0.02 0.02 -0.01 16 1 -0.19 -0.01 -0.10 0.30 -0.07 0.23 -0.33 -0.08 -0.23 17 6 -0.01 -0.01 -0.02 -0.12 -0.03 -0.18 0.02 -0.02 -0.01 18 1 -0.19 0.01 -0.10 -0.30 -0.07 -0.23 -0.33 0.08 -0.23 19 6 0.03 0.00 0.03 0.36 -0.04 0.27 -0.01 0.00 -0.01 20 6 0.03 0.00 0.03 -0.36 -0.04 -0.27 -0.01 0.00 -0.01 21 8 0.00 0.00 -0.01 0.07 0.05 0.08 0.00 0.00 0.00 22 8 0.00 0.00 -0.01 -0.07 0.05 -0.08 0.00 0.00 0.00 23 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 838.4057 839.6895 874.0491 Red. masses -- 1.6025 2.2989 1.4919 Frc consts -- 0.6637 0.9550 0.6715 IR Inten -- 0.5931 0.1941 7.7965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.05 0.10 0.15 -0.11 -0.02 0.03 -0.04 2 6 0.03 0.03 0.05 0.10 -0.15 -0.11 -0.02 -0.03 -0.04 3 6 0.02 -0.08 0.01 -0.03 -0.08 0.05 0.01 -0.02 0.04 4 6 0.10 0.04 0.01 -0.05 -0.01 0.05 0.02 -0.01 0.04 5 6 -0.10 0.04 -0.01 -0.05 0.01 0.05 0.02 0.01 0.04 6 6 -0.02 -0.08 -0.01 -0.03 0.08 0.05 0.01 0.02 0.04 7 1 -0.50 -0.17 -0.27 -0.01 -0.07 0.25 0.17 0.01 0.16 8 1 -0.02 0.03 -0.10 -0.09 -0.43 -0.32 0.08 0.10 0.08 9 1 -0.07 0.04 0.15 -0.20 0.15 0.06 0.12 -0.18 -0.12 10 1 0.07 0.04 -0.15 -0.20 -0.15 0.06 0.12 0.18 -0.12 11 1 0.02 0.03 0.10 -0.09 0.43 -0.32 0.08 -0.10 0.08 12 1 -0.16 -0.01 -0.20 -0.03 0.03 0.09 -0.28 -0.04 -0.19 13 1 0.16 -0.01 0.20 -0.03 -0.03 0.09 -0.28 0.04 -0.19 14 1 0.50 -0.17 0.26 -0.01 0.07 0.25 0.17 -0.01 0.16 15 6 -0.04 0.03 -0.03 -0.01 0.00 0.00 0.08 0.02 -0.04 16 1 0.10 0.08 0.06 0.00 0.02 0.01 -0.35 -0.10 -0.30 17 6 0.04 0.03 0.03 -0.01 0.00 0.00 0.08 -0.02 -0.04 18 1 -0.10 0.08 -0.06 0.00 -0.02 0.01 -0.35 0.10 -0.30 19 6 -0.04 0.02 0.00 0.02 0.00 0.01 -0.03 -0.01 -0.02 20 6 0.04 0.02 0.00 0.02 0.00 0.01 -0.03 0.01 -0.02 21 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 23 8 0.00 -0.04 0.00 0.00 0.00 -0.01 -0.05 0.00 0.06 25 26 27 A A A Frequencies -- 893.4025 898.1406 911.0504 Red. masses -- 3.6291 3.7933 2.7384 Frc consts -- 1.7067 1.8028 1.3392 IR Inten -- 2.8079 101.1345 18.2297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 -0.01 -0.11 -0.02 0.03 0.14 2 6 -0.01 -0.02 -0.03 0.01 -0.01 0.11 0.02 0.03 -0.14 3 6 0.02 -0.01 0.03 0.00 0.04 -0.04 0.02 -0.10 0.08 4 6 0.02 0.00 0.02 0.06 0.00 -0.03 -0.05 0.03 0.04 5 6 0.02 0.00 0.02 -0.06 0.00 0.03 0.05 0.03 -0.04 6 6 0.02 0.01 0.03 0.00 0.04 0.04 -0.02 -0.10 -0.08 7 1 0.03 -0.01 0.05 -0.08 0.02 -0.13 -0.02 -0.10 0.19 8 1 0.05 0.07 0.02 -0.06 -0.12 0.05 0.09 0.24 -0.21 9 1 0.05 -0.11 -0.05 -0.08 -0.09 0.24 0.06 0.16 -0.24 10 1 0.05 0.11 -0.05 0.08 -0.09 -0.24 -0.06 0.16 0.24 11 1 0.05 -0.07 0.02 0.06 -0.12 -0.05 -0.09 0.24 0.21 12 1 -0.12 -0.01 -0.08 0.08 -0.13 -0.10 -0.15 0.20 0.10 13 1 -0.12 0.01 -0.08 -0.08 -0.13 0.10 0.15 0.20 -0.10 14 1 0.03 0.01 0.05 0.08 0.02 0.13 0.02 -0.10 -0.19 15 6 -0.15 -0.01 0.19 0.01 0.03 0.02 -0.06 0.01 0.02 16 1 -0.54 -0.22 -0.11 -0.46 -0.01 -0.19 0.16 0.18 0.24 17 6 -0.15 0.01 0.19 -0.01 0.03 -0.02 0.06 0.01 -0.02 18 1 -0.54 0.22 -0.10 0.46 -0.01 0.19 -0.16 0.18 -0.24 19 6 -0.02 0.05 -0.05 0.04 -0.12 -0.04 -0.01 -0.05 0.01 20 6 -0.02 -0.05 -0.05 -0.04 -0.12 0.04 0.01 -0.05 -0.01 21 8 0.04 -0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 22 8 0.04 0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 23 8 0.19 0.00 -0.18 0.00 0.33 0.00 0.00 0.18 0.00 28 29 30 A A A Frequencies -- 958.0127 980.7493 984.8453 Red. masses -- 1.5006 1.7808 1.3169 Frc consts -- 0.8115 1.0092 0.7526 IR Inten -- 2.9295 9.1178 1.2579 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.02 0.01 -0.03 0.07 0.01 -0.05 0.01 2 6 -0.04 -0.02 0.02 -0.01 -0.03 -0.07 0.01 0.05 0.01 3 6 -0.01 0.08 -0.04 0.00 0.09 0.00 -0.04 -0.03 -0.06 4 6 -0.01 -0.03 -0.01 0.04 -0.04 0.13 0.01 -0.04 0.05 5 6 0.01 -0.03 0.01 -0.04 -0.04 -0.13 0.01 0.04 0.05 6 6 0.01 0.08 0.04 0.00 0.09 0.00 -0.04 0.03 -0.06 7 1 -0.05 0.06 -0.15 0.02 0.09 -0.05 0.52 0.06 0.10 8 1 -0.02 -0.11 0.18 0.03 -0.04 0.05 -0.02 0.00 -0.02 9 1 0.04 -0.10 -0.02 0.04 -0.07 -0.11 -0.01 0.17 -0.03 10 1 -0.04 -0.10 0.02 -0.04 -0.07 0.11 -0.01 -0.17 -0.03 11 1 0.02 -0.11 -0.18 -0.03 -0.04 -0.05 -0.02 0.00 -0.02 12 1 0.12 -0.11 0.03 -0.54 -0.13 -0.34 -0.23 -0.11 -0.16 13 1 -0.12 -0.11 -0.03 0.54 -0.13 0.34 -0.23 0.11 -0.16 14 1 0.05 0.06 0.15 -0.02 0.09 0.05 0.52 -0.06 0.10 15 6 -0.08 -0.01 0.01 0.01 -0.01 0.01 -0.03 0.01 -0.01 16 1 0.42 0.22 0.38 -0.04 -0.04 -0.03 0.13 0.17 0.17 17 6 0.08 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 18 1 -0.42 0.22 -0.38 0.04 -0.04 0.03 0.13 -0.17 0.18 19 6 -0.03 0.00 0.04 0.01 0.00 0.00 0.00 0.01 0.01 20 6 0.03 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.01 21 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 8 0.00 0.04 0.00 0.00 0.01 0.00 0.02 0.00 -0.02 31 32 33 A A A Frequencies -- 1023.3122 1027.3896 1054.7901 Red. masses -- 1.6804 2.5385 1.8319 Frc consts -- 1.0368 1.5787 1.2008 IR Inten -- 3.3800 5.0758 5.8806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.07 -0.03 0.14 0.06 0.15 0.01 0.01 2 6 0.05 -0.03 -0.07 -0.03 -0.14 0.06 -0.15 0.01 -0.01 3 6 0.04 0.08 0.04 -0.06 0.12 -0.03 0.07 -0.02 0.06 4 6 -0.08 -0.06 0.04 0.11 0.09 -0.05 0.02 0.01 -0.05 5 6 0.08 -0.06 -0.04 0.11 -0.09 -0.05 -0.02 0.01 0.05 6 6 -0.04 0.08 -0.04 -0.06 -0.12 -0.03 -0.07 -0.02 -0.06 7 1 -0.47 -0.01 -0.29 -0.04 0.17 0.33 -0.21 -0.07 -0.10 8 1 0.03 -0.02 -0.13 -0.03 -0.30 0.24 0.04 0.13 0.39 9 1 -0.04 -0.03 0.02 0.00 -0.15 0.03 0.23 -0.06 -0.36 10 1 0.04 -0.03 -0.02 0.00 0.15 0.02 -0.23 -0.06 0.36 11 1 -0.03 -0.02 0.13 -0.03 0.30 0.24 -0.04 0.13 -0.39 12 1 0.19 0.03 0.29 -0.07 0.04 -0.24 0.05 0.00 -0.04 13 1 -0.19 0.03 -0.29 -0.07 -0.04 -0.24 -0.05 0.00 0.04 14 1 0.47 -0.01 0.29 -0.04 -0.17 0.33 0.21 -0.07 0.10 15 6 0.03 0.01 0.00 -0.02 0.02 -0.01 0.02 0.00 0.03 16 1 -0.08 -0.06 -0.10 0.04 0.18 0.14 -0.20 -0.03 -0.07 17 6 -0.03 0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.00 -0.03 18 1 0.08 -0.06 0.10 0.04 -0.18 0.14 0.20 -0.03 0.07 19 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.01 0.02 20 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.02 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1069.1427 1074.9280 1115.0464 Red. masses -- 1.2675 2.3417 1.7233 Frc consts -- 0.8537 1.5942 1.2624 IR Inten -- 9.0703 17.6450 0.9086 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.03 0.00 0.00 0.02 -0.11 -0.05 2 6 0.01 0.02 -0.02 -0.03 0.00 0.00 0.02 0.11 -0.05 3 6 0.01 0.00 0.03 0.01 0.00 0.01 -0.05 0.01 0.06 4 6 -0.01 -0.01 -0.01 0.01 0.00 -0.02 0.05 0.10 -0.03 5 6 -0.01 0.01 -0.01 -0.01 0.00 0.02 0.05 -0.10 -0.03 6 6 0.01 0.00 0.03 -0.01 0.00 -0.01 -0.05 -0.01 0.06 7 1 -0.13 -0.03 -0.03 -0.04 -0.01 0.02 -0.08 0.04 0.35 8 1 0.02 0.09 -0.06 0.01 0.04 0.08 0.01 0.15 -0.12 9 1 -0.01 -0.06 0.03 0.05 -0.02 -0.07 0.01 0.27 -0.11 10 1 -0.01 0.06 0.03 -0.05 -0.02 0.07 0.01 -0.27 -0.11 11 1 0.02 -0.09 -0.06 -0.01 0.04 -0.08 0.01 -0.15 -0.12 12 1 0.04 -0.02 0.03 0.01 -0.02 -0.04 -0.14 0.44 0.07 13 1 0.04 0.02 0.03 -0.01 -0.02 0.04 -0.14 -0.44 0.07 14 1 -0.13 0.03 -0.03 0.04 -0.01 -0.02 -0.08 -0.04 0.35 15 6 0.02 0.08 -0.02 0.07 0.06 -0.13 0.00 0.00 0.00 16 1 -0.29 0.56 0.23 0.60 -0.20 -0.14 0.01 -0.02 -0.01 17 6 0.02 -0.08 -0.02 -0.07 0.06 0.13 0.00 0.00 0.00 18 1 -0.29 -0.56 0.23 -0.60 -0.20 0.14 0.01 0.02 -0.01 19 6 -0.03 0.01 0.01 0.10 -0.08 -0.13 0.00 0.00 0.00 20 6 -0.03 -0.01 0.01 -0.10 -0.08 0.13 0.00 0.00 0.00 21 8 0.00 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 23 8 0.03 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.2488 1187.3236 1233.8825 Red. masses -- 1.1869 1.0494 1.1281 Frc consts -- 0.9758 0.8716 1.0119 IR Inten -- 0.6801 2.2844 7.9222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.04 -0.01 0.00 2 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.04 0.01 0.00 3 6 -0.05 0.03 0.05 0.02 0.00 -0.01 0.04 -0.01 0.02 4 6 0.02 -0.03 -0.02 -0.01 0.02 0.01 0.00 -0.02 -0.01 5 6 -0.02 -0.03 0.02 -0.01 -0.02 0.01 0.00 0.02 -0.01 6 6 0.05 0.03 -0.05 0.02 0.00 -0.01 0.04 0.01 0.02 7 1 -0.28 0.05 0.47 0.16 -0.02 -0.36 -0.11 -0.03 0.04 8 1 0.01 0.05 -0.04 -0.05 -0.26 0.18 -0.06 -0.22 0.21 9 1 0.00 0.11 -0.04 0.02 0.00 -0.04 0.11 0.43 -0.37 10 1 0.00 0.11 0.04 0.02 0.00 -0.04 0.11 -0.43 -0.37 11 1 -0.01 0.05 0.04 -0.05 0.26 0.18 -0.06 0.22 0.21 12 1 0.17 -0.35 -0.15 -0.18 0.41 0.16 0.08 -0.18 -0.06 13 1 -0.17 -0.35 0.15 -0.18 -0.41 0.16 0.08 0.18 -0.06 14 1 0.28 0.05 -0.47 0.16 0.02 -0.36 -0.11 0.03 0.04 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 16 1 -0.01 0.02 0.01 -0.07 0.06 0.02 -0.07 0.05 0.02 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 18 1 0.01 0.02 -0.01 -0.07 -0.06 0.02 -0.07 -0.05 0.02 19 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.02 20 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 40 41 42 A A A Frequencies -- 1266.9503 1289.1004 1318.4792 Red. masses -- 7.3431 1.0892 2.0516 Frc consts -- 6.9446 1.0664 2.1013 IR Inten -- 296.3049 1.8851 6.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 -0.05 0.00 -0.02 -0.01 0.12 0.08 2 6 0.02 0.03 -0.02 0.05 0.00 0.02 -0.01 -0.12 0.08 3 6 -0.04 0.01 0.04 0.02 0.00 0.01 0.05 0.02 -0.10 4 6 0.03 -0.02 -0.01 0.00 0.00 -0.01 -0.05 0.06 0.05 5 6 0.03 0.02 -0.01 0.00 0.00 0.01 -0.05 -0.06 0.05 6 6 -0.04 -0.01 0.04 -0.02 0.00 -0.01 0.05 -0.02 -0.10 7 1 0.10 0.02 -0.08 0.00 -0.01 -0.03 -0.04 0.01 0.00 8 1 -0.01 -0.03 -0.03 -0.08 -0.43 0.15 0.09 0.43 -0.30 9 1 -0.02 -0.27 0.16 0.04 0.48 -0.21 0.05 0.27 -0.18 10 1 -0.02 0.27 0.16 -0.04 0.48 0.21 0.05 -0.27 -0.18 11 1 -0.01 0.03 -0.03 0.08 -0.43 -0.15 0.09 -0.43 -0.30 12 1 -0.03 0.03 -0.02 -0.02 0.03 0.00 -0.09 0.14 0.09 13 1 -0.03 -0.03 -0.02 0.02 0.03 0.00 -0.09 -0.14 0.09 14 1 0.10 -0.02 -0.08 0.00 -0.01 0.03 -0.04 -0.01 0.00 15 6 -0.13 0.08 0.10 0.00 0.00 0.01 0.01 -0.03 0.02 16 1 -0.15 0.21 0.21 0.01 -0.03 -0.02 -0.12 0.08 0.06 17 6 -0.13 -0.08 0.10 0.00 0.00 -0.01 0.01 0.03 0.02 18 1 -0.15 -0.21 0.21 -0.01 -0.03 0.02 -0.12 -0.08 0.06 19 6 0.29 -0.17 -0.28 0.00 0.00 0.00 0.02 -0.02 -0.03 20 6 0.29 0.17 -0.28 0.00 0.00 0.00 0.02 0.02 -0.03 21 8 -0.03 -0.08 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 22 8 -0.03 0.08 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 23 8 -0.18 0.00 0.18 0.00 0.00 0.00 -0.01 0.00 0.02 43 44 45 A A A Frequencies -- 1342.9377 1370.7521 1406.3627 Red. masses -- 1.7226 1.3164 1.5999 Frc consts -- 1.8304 1.4573 1.8644 IR Inten -- 1.3457 0.9846 2.2047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.08 0.06 -0.03 0.05 0.09 2 6 0.00 0.00 0.00 0.01 0.08 -0.06 0.03 0.05 -0.09 3 6 0.01 0.00 0.00 0.02 -0.01 -0.03 -0.04 -0.04 0.09 4 6 0.01 0.00 0.00 0.02 -0.03 -0.02 -0.01 0.06 0.00 5 6 -0.01 0.00 0.00 -0.02 -0.03 0.02 0.01 0.06 0.00 6 6 -0.01 0.00 0.00 -0.02 -0.01 0.03 0.04 -0.04 -0.09 7 1 0.00 0.00 -0.02 -0.17 -0.01 0.29 0.20 -0.05 -0.29 8 1 -0.01 -0.04 0.01 -0.06 -0.34 0.23 -0.01 -0.25 0.14 9 1 0.01 0.03 -0.02 -0.04 -0.30 0.18 -0.05 -0.19 0.11 10 1 -0.01 0.03 0.02 0.04 -0.30 -0.18 0.05 -0.19 -0.11 11 1 0.01 -0.04 -0.01 0.06 -0.34 -0.23 0.01 -0.25 -0.14 12 1 -0.02 0.03 0.00 -0.11 0.24 0.09 0.20 -0.38 -0.15 13 1 0.02 0.03 0.00 0.11 0.24 -0.09 -0.20 -0.38 0.15 14 1 0.00 0.00 0.02 0.17 -0.01 -0.29 -0.20 -0.05 0.29 15 6 0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 0.58 0.26 0.00 -0.01 0.00 -0.02 0.00 -0.01 17 6 -0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 0.58 -0.26 0.00 -0.01 0.00 0.02 0.00 0.01 19 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.1852 1479.3712 1524.6625 Red. masses -- 2.9820 1.9470 1.1326 Frc consts -- 3.5937 2.5106 1.5512 IR Inten -- 19.4158 3.1032 9.0764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.01 0.01 0.04 -0.02 -0.01 -0.04 0.04 2 6 -0.01 -0.07 0.01 0.01 -0.04 -0.02 0.01 -0.04 -0.04 3 6 -0.01 0.06 0.07 -0.09 0.01 0.13 -0.02 0.01 0.01 4 6 0.03 -0.07 -0.02 0.03 0.08 -0.04 0.03 -0.02 -0.02 5 6 0.03 0.07 -0.02 0.03 -0.08 -0.04 -0.03 -0.02 0.02 6 6 -0.01 -0.06 0.07 -0.09 -0.01 0.13 0.02 0.01 -0.01 7 1 0.03 0.03 -0.26 0.29 0.01 -0.44 0.02 0.01 -0.03 8 1 0.06 0.20 -0.13 0.05 0.16 -0.14 0.25 0.22 0.38 9 1 0.02 0.24 -0.16 0.00 0.12 -0.09 -0.35 0.23 0.23 10 1 0.02 -0.24 -0.16 0.00 -0.12 -0.09 0.35 0.23 -0.23 11 1 0.06 -0.20 -0.13 0.05 -0.16 -0.14 -0.25 0.22 -0.38 12 1 -0.07 0.10 0.02 0.18 -0.20 -0.16 -0.02 0.09 0.02 13 1 -0.07 -0.10 0.02 0.18 0.20 -0.16 0.02 0.09 -0.02 14 1 0.03 -0.03 -0.26 0.29 -0.01 -0.44 -0.02 0.01 0.03 15 6 -0.05 0.25 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 16 1 0.32 -0.17 -0.22 -0.07 0.03 0.06 0.00 0.00 0.00 17 6 -0.05 -0.25 0.00 0.01 0.08 -0.01 0.00 0.00 0.00 18 1 0.32 0.17 -0.22 -0.07 -0.03 0.06 0.00 0.00 0.00 19 6 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.02 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.2189 1558.6053 1589.6202 Red. masses -- 1.9592 1.6026 3.1600 Frc consts -- 2.7242 2.2937 4.7046 IR Inten -- 8.4907 0.9387 10.3900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.04 0.01 0.00 -0.05 -0.02 0.00 0.02 2 6 -0.01 0.05 0.04 0.01 0.00 -0.05 0.02 0.00 -0.02 3 6 0.02 -0.05 -0.02 0.02 -0.05 -0.03 -0.13 0.07 0.15 4 6 -0.04 0.16 0.03 -0.04 0.12 0.02 0.14 -0.11 -0.14 5 6 -0.04 -0.16 0.03 -0.04 -0.12 0.02 -0.14 -0.11 0.14 6 6 0.02 0.05 -0.02 0.02 0.05 -0.03 0.13 0.07 -0.15 7 1 0.07 -0.05 -0.03 0.04 -0.05 -0.02 0.13 0.09 -0.23 8 1 -0.23 -0.24 -0.30 0.21 0.14 0.42 -0.09 -0.04 -0.28 9 1 0.31 -0.26 -0.17 -0.33 0.16 0.25 0.15 -0.10 -0.11 10 1 0.31 0.26 -0.17 -0.33 -0.16 0.25 -0.15 -0.10 0.11 11 1 -0.23 0.24 -0.30 0.21 -0.14 0.42 0.09 -0.04 0.28 12 1 0.13 -0.16 -0.09 0.10 -0.12 -0.06 -0.09 0.42 0.04 13 1 0.13 0.16 -0.09 0.10 0.12 -0.06 0.09 0.42 -0.04 14 1 0.07 0.05 -0.03 0.04 0.05 -0.02 -0.13 0.09 0.23 15 6 0.00 0.09 0.01 0.00 0.06 0.01 -0.01 0.00 0.00 16 1 0.04 -0.04 -0.08 0.02 -0.02 -0.06 0.02 -0.01 0.00 17 6 0.00 -0.09 0.01 0.00 -0.06 0.01 0.01 0.00 0.00 18 1 0.04 0.04 -0.08 0.02 0.02 -0.06 -0.02 -0.01 0.00 19 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.6531 1904.9469 3034.6402 Red. masses -- 12.7092 12.5284 1.0748 Frc consts -- 25.5352 26.7863 5.8316 IR Inten -- 555.0237 253.6154 11.6233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.04 0.00 0.00 0.03 0.00 0.01 0.00 0.01 0.00 8 1 -0.01 0.02 -0.04 -0.01 -0.03 0.03 0.11 -0.04 -0.02 9 1 0.02 -0.01 -0.02 -0.01 -0.02 0.01 -0.48 -0.22 -0.45 10 1 -0.02 -0.01 0.02 -0.01 0.02 0.01 0.48 -0.22 0.45 11 1 0.01 0.02 0.04 -0.01 0.03 0.03 -0.11 -0.04 0.02 12 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.00 0.00 0.03 0.00 0.01 0.00 0.01 0.00 15 6 0.03 -0.05 -0.03 -0.03 0.04 0.02 0.00 0.00 0.00 16 1 -0.04 0.11 0.05 0.06 -0.12 -0.03 0.00 0.00 0.00 17 6 -0.03 -0.05 0.03 -0.03 -0.04 0.02 0.00 0.00 0.00 18 1 0.04 0.11 -0.05 0.06 0.12 -0.03 0.00 0.00 0.00 19 6 0.23 0.50 -0.17 0.21 0.53 -0.15 0.00 0.00 0.00 20 6 -0.23 0.50 0.17 0.21 -0.53 -0.15 0.00 0.00 0.00 21 8 0.13 -0.34 -0.09 -0.12 0.32 0.08 0.00 0.00 0.00 22 8 -0.13 -0.34 0.09 -0.12 -0.32 0.08 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3051.8929 3102.0419 3115.8126 Red. masses -- 1.0709 1.0903 1.0928 Frc consts -- 5.8768 6.1816 6.2510 IR Inten -- 28.7422 3.4014 9.6890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.06 0.02 -0.01 -0.06 -0.02 0.01 2 6 -0.03 -0.02 -0.04 -0.06 0.02 0.01 -0.06 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 -0.17 0.06 0.04 0.62 -0.25 -0.21 0.60 -0.25 -0.21 9 1 0.47 0.21 0.44 0.06 0.04 0.07 0.11 0.06 0.12 10 1 0.47 -0.21 0.44 -0.06 0.04 -0.07 0.11 -0.06 0.12 11 1 -0.17 -0.06 0.04 -0.62 -0.25 0.21 0.60 0.25 -0.21 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.2549 3184.1454 3194.4632 Red. masses -- 1.0851 1.0884 1.0927 Frc consts -- 6.4380 6.5018 6.5698 IR Inten -- 0.9416 6.9693 15.8685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.06 0.00 4 6 0.03 0.03 -0.04 0.02 0.02 -0.03 -0.01 -0.01 0.02 5 6 -0.03 0.03 0.04 0.02 -0.02 -0.03 0.01 -0.01 -0.02 6 6 0.00 -0.02 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 7 1 -0.04 0.29 -0.03 -0.06 0.51 -0.05 -0.08 0.63 -0.06 8 1 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 1 0.01 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 12 1 -0.32 -0.32 0.46 -0.24 -0.24 0.34 0.15 0.14 -0.21 13 1 0.32 -0.32 -0.46 -0.24 0.24 0.34 -0.15 0.14 0.21 14 1 0.04 0.29 0.03 -0.06 -0.51 -0.05 0.08 0.63 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3201.1372 3265.4396 3278.5346 Red. masses -- 1.0973 1.0897 1.0988 Frc consts -- 6.6247 6.8461 6.9586 IR Inten -- 13.5966 1.4741 0.0030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 0.47 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.26 0.26 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.26 -0.26 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 -0.47 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 16 1 0.00 0.00 0.00 -0.20 -0.42 0.53 -0.20 -0.42 0.53 17 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 18 1 0.00 0.00 0.00 0.20 -0.42 -0.53 -0.20 0.42 0.53 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1508.902072103.832252731.39683 X 1.00000 0.00000 0.00012 Y 0.00000 1.00000 0.00000 Z -0.00012 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05740 0.04117 0.03171 Rotational constants (GHZ): 1.19606 0.85784 0.66074 1 imaginary frequencies ignored. Zero-point vibrational energy 476084.7 (Joules/Mol) 113.78697 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.06 156.93 194.90 233.94 260.49 (Kelvin) 323.19 343.55 524.34 585.35 596.67 759.18 805.02 852.94 865.64 902.86 1020.21 1054.52 1070.60 1101.23 1191.65 1206.28 1208.12 1257.56 1285.41 1292.22 1310.80 1378.36 1411.08 1416.97 1472.32 1478.18 1517.61 1538.26 1546.58 1604.30 1699.55 1708.29 1775.28 1822.86 1854.73 1897.00 1932.19 1972.20 2023.44 2057.71 2128.48 2193.65 2210.27 2242.48 2287.11 2656.92 2740.79 4366.16 4390.99 4463.14 4482.95 4565.60 4581.27 4596.11 4605.72 4698.23 4717.07 Zero-point correction= 0.181331 (Hartree/Particle) Thermal correction to Energy= 0.191668 Thermal correction to Enthalpy= 0.192612 Thermal correction to Gibbs Free Energy= 0.145143 Sum of electronic and zero-point Energies= -612.498004 Sum of electronic and thermal Energies= -612.487667 Sum of electronic and thermal Enthalpies= -612.486723 Sum of electronic and thermal Free Energies= -612.534192 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.274 40.786 99.908 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.496 34.825 27.930 Vibration 1 0.596 1.975 4.557 Vibration 2 0.606 1.942 3.285 Vibration 3 0.613 1.918 2.867 Vibration 4 0.623 1.888 2.519 Vibration 5 0.630 1.865 2.318 Vibration 6 0.649 1.804 1.921 Vibration 7 0.657 1.781 1.812 Vibration 8 0.738 1.545 1.103 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.438 0.910 Vibration 11 0.883 1.189 0.592 Vibration 12 0.915 1.119 0.525 Vibration 13 0.950 1.047 0.462 Vibration 14 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.173390D-66 -66.760976 -153.722829 Total V=0 0.441926D+17 16.645350 38.327334 Vib (Bot) 0.176130D-80 -80.754167 -185.943341 Vib (Bot) 1 0.362168D+01 0.558911 1.286939 Vib (Bot) 2 0.187812D+01 0.273723 0.630270 Vib (Bot) 3 0.150284D+01 0.176911 0.407354 Vib (Bot) 4 0.124233D+01 0.094238 0.216991 Vib (Bot) 5 0.110895D+01 0.044911 0.103411 Vib (Bot) 6 0.878867D+00 -0.056077 -0.129122 Vib (Bot) 7 0.821633D+00 -0.085322 -0.196461 Vib (Bot) 8 0.501451D+00 -0.299772 -0.690250 Vib (Bot) 9 0.435895D+00 -0.360619 -0.830355 Vib (Bot) 10 0.425117D+00 -0.371491 -0.855391 Vib (Bot) 11 0.303756D+00 -0.517474 -1.191529 Vib (Bot) 12 0.277911D+00 -0.556094 -1.280453 Vib (Bot) 13 0.253738D+00 -0.595614 -1.371452 Vib (Bot) 14 0.247762D+00 -0.605965 -1.395285 Vib (V=0) 0.448910D+03 2.652159 6.106822 Vib (V=0) 1 0.415604D+01 0.618679 1.424562 Vib (V=0) 2 0.244353D+01 0.388018 0.893445 Vib (V=0) 3 0.208383D+01 0.318862 0.734207 Vib (V=0) 4 0.183917D+01 0.264623 0.609317 Vib (V=0) 5 0.171646D+01 0.234633 0.540262 Vib (V=0) 6 0.151114D+01 0.179305 0.412865 Vib (V=0) 7 0.146181D+01 0.164891 0.379676 Vib (V=0) 8 0.120813D+01 0.082115 0.189076 Vib (V=0) 9 0.116333D+01 0.065702 0.151285 Vib (V=0) 10 0.115630D+01 0.063069 0.145222 Vib (V=0) 11 0.108504D+01 0.035444 0.081614 Vib (V=0) 12 0.107204D+01 0.030213 0.069567 Vib (V=0) 13 0.106070D+01 0.025592 0.058928 Vib (V=0) 14 0.105802D+01 0.024494 0.056399 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105408D+07 6.022875 13.868182 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000418 0.000000018 -0.000000202 2 6 0.000000343 0.000000503 0.000001068 3 6 0.000006847 -0.000002308 0.000006787 4 6 0.000002709 -0.000006071 -0.000004764 5 6 0.000002130 0.000006894 -0.000004221 6 6 0.000008114 0.000001132 0.000007264 7 1 -0.000004760 0.000001221 -0.000000604 8 1 0.000001024 -0.000002615 -0.000001785 9 1 0.000000273 0.000000805 0.000002383 10 1 0.000000321 -0.000001050 0.000002487 11 1 0.000000648 0.000002498 -0.000002116 12 1 0.000003553 0.000001507 0.000001843 13 1 0.000003570 -0.000001543 0.000001782 14 1 -0.000005446 -0.000001191 -0.000000419 15 6 -0.000006182 0.000005849 -0.000003777 16 1 -0.000005381 -0.000004551 -0.000003754 17 6 -0.000008657 -0.000005807 -0.000003832 18 1 -0.000003705 0.000004718 -0.000002570 19 6 0.000009908 -0.000010025 0.000000905 20 6 0.000008661 0.000010025 0.000002075 21 8 0.000000285 -0.000004525 0.000006467 22 8 -0.000000079 0.000004111 0.000006714 23 8 -0.000013757 0.000000406 -0.000011730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013757 RMS 0.000004864 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010328 RMS 0.000002613 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 --- -0.02458 0.00162 0.00296 0.00494 0.01029 Eigenvalues --- 0.01318 0.01364 0.01474 0.01664 0.01680 Eigenvalues --- 0.02032 0.02284 0.02600 0.02788 0.03154 Eigenvalues --- 0.03378 0.03913 0.03997 0.04049 0.04302 Eigenvalues --- 0.04355 0.04580 0.04922 0.05183 0.05819 Eigenvalues --- 0.06225 0.07317 0.07365 0.08274 0.08863 Eigenvalues --- 0.09451 0.10865 0.11293 0.11889 0.11944 Eigenvalues --- 0.13472 0.14334 0.17472 0.19105 0.23464 Eigenvalues --- 0.23971 0.25080 0.25572 0.26359 0.27749 Eigenvalues --- 0.28980 0.32618 0.32995 0.33410 0.34280 Eigenvalues --- 0.34285 0.34509 0.35666 0.35810 0.35926 Eigenvalues --- 0.35977 0.37633 0.37692 0.40574 0.41686 Eigenvalues --- 0.44463 0.90726 0.91694 Eigenvectors required to have negative eigenvalues: R16 R10 D69 D67 D47 1 0.56537 0.56534 0.14587 -0.14586 0.13555 D28 D10 D19 D50 D29 1 -0.13554 -0.12870 0.12870 0.12407 -0.12407 Angle between quadratic step and forces= 58.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010395 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94437 0.00000 0.00000 -0.00001 -0.00001 2.94436 R2 2.86209 0.00000 0.00000 0.00000 0.00000 2.86209 R3 2.07478 0.00000 0.00000 0.00001 0.00001 2.07478 R4 2.06634 0.00000 0.00000 -0.00001 -0.00001 2.06634 R5 2.86208 0.00000 0.00000 0.00000 0.00000 2.86209 R6 2.06635 0.00000 0.00000 -0.00001 -0.00001 2.06634 R7 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 R8 2.62958 0.00001 0.00000 0.00004 0.00004 2.62962 R9 2.05501 0.00000 0.00000 0.00000 0.00000 2.05502 R10 4.32731 0.00001 0.00000 -0.00011 -0.00011 4.32720 R11 2.65197 0.00000 0.00000 -0.00003 -0.00003 2.65194 R12 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R13 2.62958 0.00001 0.00000 0.00003 0.00003 2.62962 R14 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R15 2.05501 0.00000 0.00000 0.00000 0.00000 2.05502 R16 4.32719 0.00001 0.00000 0.00002 0.00002 4.32720 R17 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R18 2.64214 0.00000 0.00000 0.00003 0.00003 2.64218 R19 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R20 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R21 2.79585 0.00000 0.00000 -0.00001 -0.00001 2.79585 R22 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R23 2.64583 0.00000 0.00000 0.00001 0.00001 2.64584 R24 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R25 2.64585 0.00000 0.00000 0.00000 0.00000 2.64584 A1 1.96947 0.00000 0.00000 -0.00001 -0.00001 1.96946 A2 1.90649 0.00000 0.00000 0.00002 0.00002 1.90650 A3 1.94965 0.00000 0.00000 -0.00001 -0.00001 1.94963 A4 1.85774 0.00000 0.00000 0.00002 0.00002 1.85777 A5 1.93349 0.00000 0.00000 -0.00001 -0.00001 1.93348 A6 1.83985 0.00000 0.00000 0.00000 0.00000 1.83985 A7 1.96947 0.00000 0.00000 -0.00001 -0.00001 1.96946 A8 1.94965 0.00000 0.00000 -0.00002 -0.00002 1.94963 A9 1.90648 0.00000 0.00000 0.00002 0.00002 1.90650 A10 1.93349 0.00000 0.00000 -0.00001 -0.00001 1.93348 A11 1.85775 0.00000 0.00000 0.00002 0.00002 1.85777 A12 1.83984 0.00000 0.00000 0.00001 0.00001 1.83985 A13 2.08302 0.00000 0.00000 -0.00003 -0.00003 2.08299 A14 2.02632 0.00000 0.00000 -0.00002 -0.00002 2.02630 A15 1.73042 0.00000 0.00000 0.00001 0.00001 1.73043 A16 2.08788 0.00000 0.00000 0.00002 0.00002 2.08790 A17 1.65478 0.00001 0.00000 0.00010 0.00010 1.65488 A18 1.71699 0.00000 0.00000 -0.00007 -0.00007 1.71692 A19 2.06931 0.00000 0.00000 -0.00002 -0.00002 2.06929 A20 2.09749 0.00000 0.00000 0.00001 0.00001 2.09750 A21 2.08846 0.00000 0.00000 0.00003 0.00003 2.08849 A22 2.06930 0.00000 0.00000 -0.00001 -0.00001 2.06929 A23 2.08846 0.00000 0.00000 0.00003 0.00003 2.08849 A24 2.09749 0.00000 0.00000 0.00001 0.00001 2.09750 A25 2.08300 0.00000 0.00000 -0.00001 -0.00001 2.08299 A26 2.02632 0.00000 0.00000 -0.00002 -0.00002 2.02630 A27 1.73045 0.00000 0.00000 -0.00002 -0.00002 1.73043 A28 2.08787 0.00000 0.00000 0.00003 0.00003 2.08790 A29 1.65481 0.00001 0.00000 0.00007 0.00007 1.65488 A30 1.71699 0.00000 0.00000 -0.00007 -0.00007 1.71692 A31 1.58916 0.00000 0.00000 0.00013 0.00013 1.58929 A32 1.86676 0.00000 0.00000 0.00000 0.00000 1.86677 A33 1.73301 0.00000 0.00000 -0.00001 -0.00001 1.73301 A34 2.20585 0.00000 0.00000 -0.00007 -0.00007 2.20578 A35 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A36 1.87240 0.00000 0.00000 0.00000 0.00000 1.87240 A37 1.86679 0.00000 0.00000 -0.00002 -0.00002 1.86677 A38 1.58919 0.00000 0.00000 0.00010 0.00010 1.58929 A39 1.73304 0.00000 0.00000 -0.00003 -0.00003 1.73301 A40 2.20584 0.00000 0.00000 -0.00006 -0.00006 2.20578 A41 1.87239 0.00000 0.00000 0.00001 0.00001 1.87240 A42 2.08109 0.00000 0.00000 0.00002 0.00002 2.08111 A43 2.27663 0.00001 0.00000 0.00004 0.00004 2.27667 A44 1.88597 0.00000 0.00000 0.00000 0.00000 1.88596 A45 2.12039 -0.00001 0.00000 -0.00004 -0.00004 2.12035 A46 2.27664 0.00001 0.00000 0.00003 0.00003 2.27667 A47 1.88596 0.00000 0.00000 0.00000 0.00000 1.88596 A48 2.12038 0.00000 0.00000 -0.00003 -0.00003 2.12035 A49 1.89923 0.00000 0.00000 0.00004 0.00004 1.89927 D1 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D2 2.19198 0.00000 0.00000 0.00003 0.00003 2.19201 D3 -2.06269 0.00000 0.00000 0.00004 0.00004 -2.06265 D4 2.06255 0.00000 0.00000 0.00010 0.00010 2.06265 D5 -2.02859 0.00000 0.00000 0.00006 0.00006 -2.02853 D6 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D7 -2.19211 0.00000 0.00000 0.00011 0.00011 -2.19201 D8 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D9 2.02845 0.00000 0.00000 0.00008 0.00008 2.02853 D10 0.58809 0.00000 0.00000 0.00002 0.00002 0.58811 D11 -2.98832 0.00000 0.00000 0.00005 0.00005 -2.98827 D12 -1.17188 0.00000 0.00000 -0.00005 -0.00005 -1.17192 D13 -1.50284 0.00000 0.00000 -0.00001 -0.00001 -1.50285 D14 1.20394 0.00000 0.00000 0.00002 0.00002 1.20396 D15 3.02038 0.00000 0.00000 -0.00008 -0.00008 3.02030 D16 2.78883 0.00000 0.00000 -0.00001 -0.00001 2.78881 D17 -0.78758 0.00000 0.00000 0.00001 0.00001 -0.78757 D18 1.02886 0.00000 0.00000 -0.00008 -0.00008 1.02878 D19 -0.58798 0.00000 0.00000 -0.00013 -0.00013 -0.58811 D20 2.98836 0.00000 0.00000 -0.00009 -0.00009 2.98827 D21 1.17194 0.00000 0.00000 -0.00001 -0.00001 1.17192 D22 -2.78873 0.00000 0.00000 -0.00009 -0.00009 -2.78882 D23 0.78761 0.00000 0.00000 -0.00004 -0.00004 0.78757 D24 -1.02881 0.00000 0.00000 0.00003 0.00003 -1.02878 D25 1.50295 0.00000 0.00000 -0.00010 -0.00010 1.50284 D26 -1.20390 0.00000 0.00000 -0.00006 -0.00006 -1.20396 D27 -3.02032 0.00000 0.00000 0.00002 0.00002 -3.02030 D28 0.62125 0.00000 0.00000 0.00010 0.00010 0.62134 D29 -2.77280 0.00000 0.00000 0.00019 0.00019 -2.77261 D30 -2.97051 0.00000 0.00000 0.00004 0.00004 -2.97048 D31 -0.08138 0.00000 0.00000 0.00013 0.00013 -0.08124 D32 -1.18196 0.00000 0.00000 0.00003 0.00003 -1.18193 D33 1.70718 0.00000 0.00000 0.00012 0.00012 1.70730 D34 2.94353 0.00000 0.00000 -0.00002 -0.00002 2.94351 D35 -1.09259 0.00000 0.00000 -0.00004 -0.00004 -1.09263 D36 0.85140 0.00000 0.00000 -0.00004 -0.00004 0.85136 D37 -1.23166 0.00000 0.00000 -0.00002 -0.00002 -1.23168 D38 1.01541 0.00000 0.00000 -0.00004 -0.00004 1.01536 D39 2.95940 0.00000 0.00000 -0.00004 -0.00004 2.95935 D40 0.87879 0.00000 0.00000 0.00001 0.00001 0.87880 D41 3.12585 0.00000 0.00000 -0.00001 -0.00001 3.12585 D42 -1.21334 0.00000 0.00000 -0.00001 -0.00001 -1.21335 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 2.89047 0.00000 0.00000 0.00010 0.00010 2.89057 D45 -2.89048 0.00000 0.00000 -0.00009 -0.00009 -2.89057 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -0.62128 0.00000 0.00000 -0.00007 -0.00007 -0.62134 D48 2.97055 0.00000 0.00000 -0.00008 -0.00008 2.97048 D49 1.18198 0.00000 0.00000 -0.00005 -0.00005 1.18193 D50 2.77277 0.00000 0.00000 -0.00016 -0.00016 2.77261 D51 0.08142 0.00000 0.00000 -0.00017 -0.00017 0.08124 D52 -1.70716 0.00000 0.00000 -0.00015 -0.00015 -1.70730 D53 1.09264 0.00000 0.00000 0.00000 0.00000 1.09263 D54 -2.94348 0.00000 0.00000 -0.00004 -0.00004 -2.94351 D55 -0.85136 0.00000 0.00000 0.00000 0.00000 -0.85136 D56 -1.01536 0.00000 0.00000 -0.00001 -0.00001 -1.01536 D57 1.23172 0.00000 0.00000 -0.00004 -0.00004 1.23168 D58 -2.95935 0.00000 0.00000 -0.00001 -0.00001 -2.95935 D59 -3.12580 0.00000 0.00000 -0.00004 -0.00004 -3.12584 D60 -0.87873 0.00000 0.00000 -0.00008 -0.00008 -0.87880 D61 1.21339 0.00000 0.00000 -0.00004 -0.00004 1.21335 D62 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D63 -1.82205 0.00000 0.00000 -0.00005 -0.00005 -1.82211 D64 1.84595 0.00000 0.00000 -0.00001 -0.00001 1.84594 D65 1.82193 0.00000 0.00000 0.00017 0.00017 1.82211 D66 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D67 -2.61527 0.00000 0.00000 0.00013 0.00013 -2.61514 D68 -1.84598 0.00000 0.00000 0.00004 0.00004 -1.84594 D69 2.61518 0.00000 0.00000 -0.00004 -0.00004 2.61514 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.25560 0.00000 0.00000 -0.00026 -0.00026 1.25533 D72 -1.86440 0.00000 0.00000 -0.00023 -0.00023 -1.86463 D73 -0.42837 0.00000 0.00000 -0.00041 -0.00041 -0.42878 D74 2.73482 0.00000 0.00000 -0.00038 -0.00038 2.73444 D75 -3.08806 0.00000 0.00000 -0.00026 -0.00026 -3.08832 D76 0.07513 0.00000 0.00000 -0.00023 -0.00023 0.07490 D77 -1.25557 0.00000 0.00000 0.00023 0.00023 -1.25533 D78 1.86443 0.00000 0.00000 0.00020 0.00020 1.86463 D79 3.08806 0.00000 0.00000 0.00027 0.00027 3.08832 D80 -0.07513 0.00000 0.00000 0.00024 0.00024 -0.07489 D81 0.42845 0.00000 0.00000 0.00033 0.00033 0.42878 D82 -2.73474 0.00000 0.00000 0.00030 0.00030 -2.73444 D83 0.12346 -0.00001 0.00000 -0.00038 -0.00038 0.12308 D84 -3.03741 0.00000 0.00000 -0.00041 -0.00041 -3.03782 D85 -0.12346 0.00001 0.00000 0.00038 0.00038 -0.12308 D86 3.03741 0.00000 0.00000 0.00041 0.00041 3.03782 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000595 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.266335D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5581 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5146 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0979 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5145 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0935 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3915 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,15) 2.2899 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4034 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0877 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3915 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0877 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0875 -DE/DX = 0.0 ! ! R16 R(6,17) 2.2898 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0801 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3982 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4795 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0801 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4795 -DE/DX = 0.0 ! ! R22 R(19,22) 1.2021 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4001 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2021 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4001 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8423 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.2336 -DE/DX = 0.0 ! ! A3 A(2,1,11) 111.7066 -DE/DX = 0.0 ! ! A4 A(6,1,10) 106.4409 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.7808 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.4157 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8424 -DE/DX = 0.0 ! ! A8 A(1,2,8) 111.7068 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.2335 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.7806 -DE/DX = 0.0 ! ! A11 A(3,2,9) 106.4411 -DE/DX = 0.0 ! ! A12 A(8,2,9) 105.4153 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.3481 -DE/DX = 0.0 ! ! A14 A(2,3,7) 116.0994 -DE/DX = 0.0 ! ! A15 A(2,3,15) 99.1455 -DE/DX = 0.0 ! ! A16 A(4,3,7) 119.6266 -DE/DX = 0.0 ! ! A17 A(4,3,15) 94.8118 -DE/DX = 0.0 ! ! A18 A(7,3,15) 98.3761 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.5627 -DE/DX = 0.0 ! ! A20 A(3,4,12) 120.1773 -DE/DX = 0.0 ! ! A21 A(5,4,12) 119.6602 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.5624 -DE/DX = 0.0 ! ! A23 A(4,5,13) 119.6602 -DE/DX = 0.0 ! ! A24 A(6,5,13) 120.1776 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.347 -DE/DX = 0.0 ! ! A26 A(1,6,14) 116.0994 -DE/DX = 0.0 ! ! A27 A(1,6,17) 99.1474 -DE/DX = 0.0 ! ! A28 A(5,6,14) 119.6261 -DE/DX = 0.0 ! ! A29 A(5,6,17) 94.8134 -DE/DX = 0.0 ! ! A30 A(14,6,17) 98.3762 -DE/DX = 0.0 ! ! A31 A(3,15,16) 91.052 -DE/DX = 0.0 ! ! A32 A(3,15,17) 106.9577 -DE/DX = 0.0 ! ! A33 A(3,15,20) 99.2944 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.3858 -DE/DX = 0.0 ! ! A35 A(16,15,20) 119.2387 -DE/DX = 0.0 ! ! A36 A(17,15,20) 107.2808 -DE/DX = 0.0 ! ! A37 A(6,17,15) 106.9592 -DE/DX = 0.0 ! ! A38 A(6,17,18) 91.0539 -DE/DX = 0.0 ! ! A39 A(6,17,19) 99.2957 -DE/DX = 0.0 ! ! A40 A(15,17,18) 126.3851 -DE/DX = 0.0 ! ! A41 A(15,17,19) 107.28 -DE/DX = 0.0 ! ! A42 A(18,17,19) 119.2376 -DE/DX = 0.0 ! ! A43 A(17,19,22) 130.4413 -DE/DX = 0.0 ! ! A44 A(17,19,23) 108.058 -DE/DX = 0.0 ! ! A45 A(22,19,23) 121.4893 -DE/DX = 0.0 ! ! A46 A(15,20,21) 130.442 -DE/DX = 0.0 ! ! A47 A(15,20,23) 108.0578 -DE/DX = 0.0 ! ! A48 A(21,20,23) 121.4889 -DE/DX = 0.0 ! ! A49 A(19,23,20) 108.8177 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0039 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 125.5911 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -118.1834 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 118.1753 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -116.2297 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -0.0042 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -125.5989 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -0.0039 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 116.2216 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 33.6949 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -171.2181 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) -67.1436 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -86.1063 -DE/DX = 0.0 ! ! D14 D(10,1,6,14) 68.9806 -DE/DX = 0.0 ! ! D15 D(10,1,6,17) 173.0552 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 159.7881 -DE/DX = 0.0 ! ! D17 D(11,1,6,14) -45.125 -DE/DX = 0.0 ! ! D18 D(11,1,6,17) 58.9496 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -33.6888 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 171.2203 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 67.147 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -159.7822 -DE/DX = 0.0 ! ! D23 D(8,2,3,7) 45.1269 -DE/DX = 0.0 ! ! D24 D(8,2,3,15) -58.9465 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 86.1126 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) -68.9783 -DE/DX = 0.0 ! ! D27 D(9,2,3,15) -173.0517 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 35.5949 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) -158.8697 -DE/DX = 0.0 ! ! D30 D(7,3,4,5) -170.198 -DE/DX = 0.0 ! ! D31 D(7,3,4,12) -4.6626 -DE/DX = 0.0 ! ! D32 D(15,3,4,5) -67.7212 -DE/DX = 0.0 ! ! D33 D(15,3,4,12) 97.8142 -DE/DX = 0.0 ! ! D34 D(2,3,15,16) 168.6518 -DE/DX = 0.0 ! ! D35 D(2,3,15,17) -62.6008 -DE/DX = 0.0 ! ! D36 D(2,3,15,20) 48.7816 -DE/DX = 0.0 ! ! D37 D(4,3,15,16) -70.5689 -DE/DX = 0.0 ! ! D38 D(4,3,15,17) 58.1785 -DE/DX = 0.0 ! ! D39 D(4,3,15,20) 169.5609 -DE/DX = 0.0 ! ! D40 D(7,3,15,16) 50.3509 -DE/DX = 0.0 ! ! D41 D(7,3,15,17) 179.0983 -DE/DX = 0.0 ! ! D42 D(7,3,15,20) -69.5193 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D44 D(3,4,5,13) 165.6118 -DE/DX = 0.0 ! ! D45 D(12,4,5,6) -165.6121 -DE/DX = 0.0 ! ! D46 D(12,4,5,13) -0.0001 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -35.5966 -DE/DX = 0.0 ! ! D48 D(4,5,6,14) 170.2002 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) 67.7225 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 158.8681 -DE/DX = 0.0 ! ! D51 D(13,5,6,14) 4.6648 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) -97.8129 -DE/DX = 0.0 ! ! D53 D(1,6,17,15) 62.6034 -DE/DX = 0.0 ! ! D54 D(1,6,17,18) -168.6487 -DE/DX = 0.0 ! ! D55 D(1,6,17,19) -48.7792 -DE/DX = 0.0 ! ! D56 D(5,6,17,15) -58.1756 -DE/DX = 0.0 ! ! D57 D(5,6,17,18) 70.5723 -DE/DX = 0.0 ! ! D58 D(5,6,17,19) -169.5581 -DE/DX = 0.0 ! ! D59 D(14,6,17,15) -179.0952 -DE/DX = 0.0 ! ! D60 D(14,6,17,18) -50.3473 -DE/DX = 0.0 ! ! D61 D(14,6,17,19) 69.5222 -DE/DX = 0.0 ! ! D62 D(3,15,17,6) -0.0017 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -104.396 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 105.765 -DE/DX = 0.0 ! ! D65 D(16,15,17,6) 104.3891 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0052 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -149.8441 -DE/DX = 0.0 ! ! D68 D(20,15,17,6) -105.7667 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 149.839 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0001 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) 71.9405 -DE/DX = 0.0 ! ! D72 D(3,15,20,23) -106.8221 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) -24.5438 -DE/DX = 0.0 ! ! D74 D(16,15,20,23) 156.6936 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) -176.9329 -DE/DX = 0.0 ! ! D76 D(17,15,20,23) 4.3044 -DE/DX = 0.0 ! ! D77 D(6,17,19,22) -71.9388 -DE/DX = 0.0 ! ! D78 D(6,17,19,23) 106.824 -DE/DX = 0.0 ! ! D79 D(15,17,19,22) 176.9327 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) -4.3046 -DE/DX = 0.0 ! ! D81 D(18,17,19,22) 24.5482 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) -156.6891 -DE/DX = 0.0 ! ! D83 D(17,19,23,20) 7.0736 -DE/DX = 0.0 ! ! D84 D(22,19,23,20) -174.0306 -DE/DX = 0.0 ! ! D85 D(15,20,23,19) -7.0736 -DE/DX = 0.0 ! ! 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BARNUM Job cpu time: 0 days 0 hours 16 minutes 38.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 14:36:17 2015.