Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124464/Gau-5157.inp" -scrdir="/scratch/webmo-13362/124464/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5158. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 19-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- 14. A1,B3 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 C 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 C 11 B11 10 A10 5 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 11 A13 12 D12 0 H 15 B15 10 A14 11 D13 0 H 14 B16 15 A15 10 D14 0 O 13 B17 12 A16 11 D15 0 C 18 B18 13 A17 12 D16 0 H 19 B19 18 A18 13 D17 0 H 19 B20 18 A19 13 D18 0 H 19 B21 18 A20 13 D19 0 H 12 B22 13 A21 14 D20 0 H 11 B23 12 A22 13 D21 0 H 4 B24 5 A23 6 D22 0 H 3 B25 4 A24 5 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.50721 B2 1.39375 B3 1.3843 B4 1.39728 B5 1.39304 B6 1.38999 B7 1.08381 B8 1.08281 B9 1.48052 B10 1.40322 B11 1.37773 B12 1.40222 B13 1.38589 B14 1.38861 B15 1.08259 B16 1.08036 B17 1.35441 B18 1.40793 B19 1.08714 B20 1.09256 B21 1.0913 B22 1.08138 B23 1.0828 B24 1.08265 B25 1.08473 B26 1.08768 B27 1.09209 B28 1.09366 A1 120.70787 A2 121.13348 A3 120.90527 A4 117.85853 A5 117.95765 A6 119.64224 A7 119.35473 A8 121.26619 A9 120.82015 A10 121.16118 A11 120.20917 A12 119.62026 A13 117.64008 A14 119.80198 A15 118.66965 A16 114.73295 A17 117.60223 A18 106.49466 A19 110.36689 A20 111.4351 A21 117.81845 A22 119.70269 A23 119.55415 A24 119.48919 A25 111.62398 A26 110.23187 A27 111.57525 D1 178.81506 D2 -1.09263 D3 1.46068 D4 -0.19623 D5 179.92923 D6 178.41345 D7 179.81575 D8 40.91646 D9 179.91442 D10 -0.74922 D11 0.5734 D12 0.49381 D13 -179.20927 D14 -179.47365 D15 179.02101 D16 -178.55722 D17 -178.49414 D18 -59.51145 D19 62.40088 D20 179.7002 D21 177.74777 D22 -177.59946 D23 -179.89514 D24 167.65631 D25 -73.10722 D26 45.99624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5072 estimate D2E/DX2 ! ! R2 R(1,27) 1.0877 estimate D2E/DX2 ! ! R3 R(1,28) 1.0921 estimate D2E/DX2 ! ! R4 R(1,29) 1.0937 estimate D2E/DX2 ! ! R5 R(2,3) 1.3938 estimate D2E/DX2 ! ! R6 R(2,7) 1.39 estimate D2E/DX2 ! ! R7 R(3,4) 1.3843 estimate D2E/DX2 ! ! R8 R(3,26) 1.0847 estimate D2E/DX2 ! ! R9 R(4,5) 1.3973 estimate D2E/DX2 ! ! R10 R(4,25) 1.0826 estimate D2E/DX2 ! ! R11 R(5,6) 1.393 estimate D2E/DX2 ! ! R12 R(5,10) 1.4805 estimate D2E/DX2 ! ! R13 R(6,7) 1.3867 estimate D2E/DX2 ! ! R14 R(6,9) 1.0828 estimate D2E/DX2 ! ! R15 R(7,8) 1.0838 estimate D2E/DX2 ! ! R16 R(10,11) 1.4032 estimate D2E/DX2 ! ! R17 R(10,15) 1.3886 estimate D2E/DX2 ! ! R18 R(11,12) 1.3777 estimate D2E/DX2 ! ! R19 R(11,24) 1.0828 estimate D2E/DX2 ! ! R20 R(12,13) 1.4022 estimate D2E/DX2 ! ! R21 R(12,23) 1.0814 estimate D2E/DX2 ! ! R22 R(13,14) 1.3859 estimate D2E/DX2 ! ! R23 R(13,18) 1.3544 estimate D2E/DX2 ! ! R24 R(14,15) 1.3938 estimate D2E/DX2 ! ! R25 R(14,17) 1.0804 estimate D2E/DX2 ! ! R26 R(15,16) 1.0826 estimate D2E/DX2 ! ! R27 R(18,19) 1.4079 estimate D2E/DX2 ! ! R28 R(19,20) 1.0871 estimate D2E/DX2 ! ! R29 R(19,21) 1.0926 estimate D2E/DX2 ! ! R30 R(19,22) 1.0913 estimate D2E/DX2 ! ! A1 A(2,1,27) 111.624 estimate D2E/DX2 ! ! A2 A(2,1,28) 110.2319 estimate D2E/DX2 ! ! A3 A(2,1,29) 111.5752 estimate D2E/DX2 ! ! A4 A(27,1,28) 107.3728 estimate D2E/DX2 ! ! A5 A(27,1,29) 108.5566 estimate D2E/DX2 ! ! A6 A(28,1,29) 107.2917 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.7079 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.3269 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.9576 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.1335 estimate D2E/DX2 ! ! A11 A(2,3,26) 119.3666 estimate D2E/DX2 ! ! A12 A(4,3,26) 119.4892 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.9053 estimate D2E/DX2 ! ! A14 A(3,4,25) 119.534 estimate D2E/DX2 ! ! A15 A(5,4,25) 119.5542 estimate D2E/DX2 ! ! A16 A(4,5,6) 117.8585 estimate D2E/DX2 ! ! A17 A(4,5,10) 121.2662 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.8545 estimate D2E/DX2 ! ! A19 A(5,6,7) 121.042 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.5974 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.3547 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.083 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.6422 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.2648 estimate D2E/DX2 ! ! A25 A(5,10,11) 120.8201 estimate D2E/DX2 ! ! A26 A(5,10,15) 121.5372 estimate D2E/DX2 ! ! A27 A(11,10,15) 117.6401 estimate D2E/DX2 ! ! A28 A(10,11,12) 121.1612 estimate D2E/DX2 ! ! A29 A(10,11,24) 119.1194 estimate D2E/DX2 ! ! A30 A(12,11,24) 119.7027 estimate D2E/DX2 ! ! A31 A(11,12,13) 120.2092 estimate D2E/DX2 ! ! A32 A(11,12,23) 121.9664 estimate D2E/DX2 ! ! A33 A(13,12,23) 117.8184 estimate D2E/DX2 ! ! A34 A(12,13,14) 119.6203 estimate D2E/DX2 ! ! A35 A(12,13,18) 114.7329 estimate D2E/DX2 ! ! A36 A(14,13,18) 125.6264 estimate D2E/DX2 ! ! A37 A(13,14,15) 119.2892 estimate D2E/DX2 ! ! A38 A(13,14,17) 122.0382 estimate D2E/DX2 ! ! A39 A(15,14,17) 118.6697 estimate D2E/DX2 ! ! A40 A(10,15,14) 122.0766 estimate D2E/DX2 ! ! A41 A(10,15,16) 119.802 estimate D2E/DX2 ! ! A42 A(14,15,16) 118.116 estimate D2E/DX2 ! ! A43 A(13,18,19) 117.6022 estimate D2E/DX2 ! ! A44 A(18,19,20) 106.4947 estimate D2E/DX2 ! ! A45 A(18,19,21) 110.3669 estimate D2E/DX2 ! ! A46 A(18,19,22) 111.4351 estimate D2E/DX2 ! ! A47 A(20,19,21) 109.6786 estimate D2E/DX2 ! ! A48 A(20,19,22) 109.2915 estimate D2E/DX2 ! ! A49 A(21,19,22) 109.5184 estimate D2E/DX2 ! ! D1 D(27,1,2,3) 167.6563 estimate D2E/DX2 ! ! D2 D(27,1,2,7) -13.3661 estimate D2E/DX2 ! ! D3 D(28,1,2,3) -73.1072 estimate D2E/DX2 ! ! D4 D(28,1,2,7) 105.8704 estimate D2E/DX2 ! ! D5 D(29,1,2,3) 45.9962 estimate D2E/DX2 ! ! D6 D(29,1,2,7) -135.0261 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 178.8151 estimate D2E/DX2 ! ! D8 D(1,2,3,26) -2.381 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -0.1962 estimate D2E/DX2 ! ! D10 D(7,2,3,26) 178.6077 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -177.9212 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.9244 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 1.0836 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 179.9292 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -1.0926 estimate D2E/DX2 ! ! D16 D(2,3,4,25) 177.9677 estimate D2E/DX2 ! ! D17 D(26,3,4,5) -179.8951 estimate D2E/DX2 ! ! D18 D(26,3,4,25) -0.8348 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 1.4607 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 179.8157 estimate D2E/DX2 ! ! D21 D(25,4,5,6) -177.5995 estimate D2E/DX2 ! ! D22 D(25,4,5,10) 0.7556 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.5773 estimate D2E/DX2 ! ! D24 D(4,5,6,9) -179.6896 estimate D2E/DX2 ! ! D25 D(10,5,6,7) -178.9395 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 1.9482 estimate D2E/DX2 ! ! D27 D(4,5,10,11) 40.9165 estimate D2E/DX2 ! ! D28 D(4,5,10,15) -139.6858 estimate D2E/DX2 ! ! D29 D(6,5,10,11) -140.7776 estimate D2E/DX2 ! ! D30 D(6,5,10,15) 38.6202 estimate D2E/DX2 ! ! D31 D(5,6,7,2) -0.701 estimate D2E/DX2 ! ! D32 D(5,6,7,8) -179.5509 estimate D2E/DX2 ! ! D33 D(9,6,7,2) 178.4135 estimate D2E/DX2 ! ! D34 D(9,6,7,8) -0.4364 estimate D2E/DX2 ! ! D35 D(5,10,11,12) 179.9144 estimate D2E/DX2 ! ! D36 D(5,10,11,24) 1.4088 estimate D2E/DX2 ! ! D37 D(15,10,11,12) 0.4938 estimate D2E/DX2 ! ! D38 D(15,10,11,24) -178.0118 estimate D2E/DX2 ! ! D39 D(5,10,15,14) -179.4899 estimate D2E/DX2 ! ! D40 D(5,10,15,16) 1.3745 estimate D2E/DX2 ! ! D41 D(11,10,15,14) -0.0737 estimate D2E/DX2 ! ! D42 D(11,10,15,16) -179.2093 estimate D2E/DX2 ! ! D43 D(10,11,12,13) -0.7492 estimate D2E/DX2 ! ! D44 D(10,11,12,23) -179.8389 estimate D2E/DX2 ! ! D45 D(24,11,12,13) 177.7478 estimate D2E/DX2 ! ! D46 D(24,11,12,23) -1.3419 estimate D2E/DX2 ! ! D47 D(11,12,13,14) 0.5734 estimate D2E/DX2 ! ! D48 D(11,12,13,18) 179.021 estimate D2E/DX2 ! ! D49 D(23,12,13,14) 179.7002 estimate D2E/DX2 ! ! D50 D(23,12,13,18) -1.8522 estimate D2E/DX2 ! ! D51 D(12,13,14,15) -0.1589 estimate D2E/DX2 ! ! D52 D(12,13,14,17) 179.2061 estimate D2E/DX2 ! ! D53 D(18,13,14,15) -178.4242 estimate D2E/DX2 ! ! D54 D(18,13,14,17) 0.9408 estimate D2E/DX2 ! ! D55 D(12,13,18,19) -178.5572 estimate D2E/DX2 ! ! D56 D(14,13,18,19) -0.2175 estimate D2E/DX2 ! ! D57 D(13,14,15,10) -0.0871 estimate D2E/DX2 ! ! D58 D(13,14,15,16) 179.0624 estimate D2E/DX2 ! ! D59 D(17,14,15,10) -179.4737 estimate D2E/DX2 ! ! D60 D(17,14,15,16) -0.3242 estimate D2E/DX2 ! ! D61 D(13,18,19,20) -178.4941 estimate D2E/DX2 ! ! D62 D(13,18,19,21) -59.5115 estimate D2E/DX2 ! ! D63 D(13,18,19,22) 62.4009 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 152 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.507212 3 6 0 1.198323 0.000000 2.218947 4 6 0 1.208735 0.024504 3.602994 5 6 0 0.015800 0.072880 4.328918 6 6 0 -1.180895 0.064158 3.615902 7 6 0 -1.187159 0.021185 2.229895 8 1 0 -2.134858 0.022899 1.704045 9 1 0 -2.121929 0.105891 4.149930 10 6 0 0.017490 0.095296 5.809269 11 6 0 0.953186 0.866454 6.515539 12 6 0 0.960010 0.893854 7.892979 13 6 0 0.012935 0.156581 8.618022 14 6 0 -0.922882 -0.609555 7.941290 15 6 0 -0.907640 -0.630695 6.547716 16 1 0 -1.637305 -1.247635 6.038827 17 1 0 -1.661867 -1.202335 8.460602 18 8 0 0.133969 0.246987 9.963983 19 6 0 -0.767334 -0.494685 10.751281 20 1 0 -0.528417 -0.270587 11.787896 21 1 0 -1.795665 -0.193873 10.537413 22 1 0 -0.657902 -1.566848 10.579731 23 1 0 1.673355 1.485383 8.450304 24 1 0 1.664823 1.467452 5.963417 25 1 0 2.153695 -0.009513 4.130265 26 1 0 2.138013 -0.039273 1.678507 27 1 0 -0.987759 -0.216155 -0.400826 28 1 0 0.297761 0.980489 -0.377665 29 1 0 0.706538 -0.731546 -0.402164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507212 0.000000 3 C 2.521845 1.393752 0.000000 4 C 3.800422 2.419492 1.384303 0.000000 5 C 4.329560 2.822691 2.419845 1.397283 0.000000 6 C 3.804390 2.417686 2.759761 2.389994 1.393035 7 C 2.526307 1.389987 2.385601 2.761471 2.419851 8 H 2.731650 2.144035 3.372795 3.845208 3.393786 9 H 4.662158 3.390834 3.842393 3.376254 2.145464 10 C 5.810077 4.303147 3.780722 2.508331 1.480522 11 C 6.641653 5.171329 4.389936 3.042549 2.507940 12 C 8.001232 6.519096 5.748949 4.384245 3.777309 13 C 8.619454 7.112545 6.509825 5.157314 4.289922 14 C 8.017940 6.528448 6.133211 4.875103 3.794216 15 C 6.640344 5.160258 4.855007 3.685066 2.504161 16 H 6.380031 4.977237 4.918217 3.956205 2.720350 17 H 8.705699 7.249623 6.970262 5.774239 4.638055 18 O 9.967944 8.461437 7.821729 6.454983 5.638993 19 C 10.789975 9.289043 8.769791 7.434541 6.494781 20 H 11.802835 10.297810 9.727262 8.372418 7.486688 21 H 10.691075 9.209046 8.842988 7.560441 6.472865 22 H 10.715342 9.230300 8.706509 7.395376 6.497326 23 H 8.741517 7.294724 6.423537 5.083940 4.661381 24 H 6.362971 4.978234 4.048715 2.803874 2.708449 25 H 4.658066 3.393950 2.136812 1.082645 2.148685 26 H 2.718460 2.145223 1.084728 2.138054 3.397211 27 H 1.087682 2.159398 3.418901 4.573082 4.843671 28 H 1.092086 2.145410 2.918008 4.193976 4.801581 29 H 1.093660 2.163348 2.765363 4.106715 4.848438 6 7 8 9 10 6 C 0.000000 7 C 1.386688 0.000000 8 H 2.137041 1.083815 0.000000 9 H 1.082808 2.137173 2.447327 0.000000 10 C 2.499591 3.777379 4.635807 2.707514 0.000000 11 C 3.688615 4.864391 5.779107 3.953593 1.403221 12 C 4.854406 6.119020 6.974215 4.912195 2.422372 13 C 5.143440 6.501286 7.241129 4.952177 2.809425 14 C 4.385139 5.752192 6.385304 4.040296 2.434467 15 C 3.025396 4.375689 5.039285 2.786832 1.388609 16 H 2.792790 4.039864 4.544463 2.373779 2.143481 17 H 5.030552 6.367422 6.883021 4.528245 3.396123 18 O 6.485401 7.849362 8.568802 6.237964 4.159114 19 C 7.169168 8.547303 9.164632 6.765608 5.038602 20 H 8.204831 9.585116 10.215225 7.811500 6.014637 21 H 6.953548 8.332550 8.842535 6.402831 5.072130 22 H 7.171375 8.515969 9.137094 6.803218 5.096684 23 H 5.791205 7.001421 7.883739 5.899186 3.413106 24 H 3.946920 4.915758 5.887832 4.413851 2.149483 25 H 3.374832 3.843651 4.927401 4.277227 2.719083 26 H 3.844392 3.371120 4.273399 4.927080 4.645204 27 H 4.031127 2.648921 2.409038 4.701004 6.298635 28 H 4.355992 3.150337 3.341876 5.207585 6.256219 29 H 4.510034 3.328728 3.616467 5.424306 6.303995 11 12 13 14 15 11 C 0.000000 12 C 1.377730 0.000000 13 C 2.410068 1.402216 0.000000 14 C 2.780468 2.409949 1.385887 0.000000 15 C 2.388549 2.760815 2.398630 1.393818 0.000000 16 H 3.377465 3.843163 3.368584 2.130003 1.082587 17 H 3.860267 3.404474 2.162497 1.080357 2.134189 18 O 3.598142 2.321602 1.354413 2.437598 3.677792 19 C 4.770157 3.616856 2.362998 2.816636 4.208104 20 H 5.593367 4.329170 3.244015 3.881607 5.266210 21 H 4.985574 3.971137 2.660435 2.770270 4.110607 22 H 5.003421 3.986393 2.696021 2.819219 4.146793 23 H 2.155233 1.081377 2.133269 3.374656 3.841765 24 H 1.082804 2.132835 3.390287 3.862921 3.370637 25 H 2.810351 4.049565 4.974978 4.934500 3.949900 26 H 5.061723 6.393597 7.260247 6.994051 5.773645 27 H 7.264669 8.591457 9.081846 8.351639 6.961357 28 H 6.925233 8.297569 9.037828 8.557058 7.211783 29 H 7.104157 8.456688 9.090303 8.501948 7.135585 16 17 18 19 20 16 H 0.000000 17 H 2.422323 0.000000 18 O 4.558306 2.754218 0.000000 19 C 4.850877 2.558939 1.407928 0.000000 20 H 5.935996 3.636447 2.008306 1.087139 0.000000 21 H 4.623069 2.312584 2.060745 1.092562 1.781996 22 H 4.656279 2.373083 2.072728 1.091301 1.776716 23 H 4.923929 4.283414 2.488887 3.895141 4.367007 24 H 4.275679 4.942728 4.453940 5.717430 6.461860 25 H 4.421226 5.893484 6.178783 7.252976 8.117955 26 H 5.892839 7.860573 8.529200 9.537488 10.457681 27 H 6.554006 8.941581 10.435614 11.157762 12.197495 28 H 7.062605 9.312348 10.368922 11.276702 12.257595 29 H 6.873595 9.185837 10.427961 11.252899 12.261123 21 22 23 24 25 21 H 0.000000 22 H 1.783636 0.000000 23 H 4.382924 4.391506 0.000000 24 H 5.971300 5.992694 2.486966 0.000000 25 H 7.528811 7.205969 4.596540 2.404343 0.000000 26 H 9.694222 9.454227 6.956847 4.566682 2.451989 27 H 10.968057 11.068234 9.397832 7.097487 5.517447 28 H 11.175889 11.290118 8.948755 6.505023 4.974539 29 H 11.234966 11.097812 9.176911 6.802538 4.812328 26 27 28 29 26 H 0.000000 27 H 3.758372 0.000000 28 H 2.941817 1.756433 0.000000 29 H 2.618692 1.770953 1.760331 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] Deg. of freedom 81 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 5.483840 -0.153974 0.032998 2 6 0 3.977542 -0.101631 0.036979 3 6 0 3.306246 1.041871 0.466291 4 6 0 1.923629 1.108395 0.450769 5 6 0 1.158799 0.037100 -0.018018 6 6 0 1.831343 -1.108037 -0.438605 7 6 0 3.215874 -1.177341 -0.404354 8 1 0 3.709782 -2.079788 -0.745380 9 1 0 1.266636 -1.953184 -0.811841 10 6 0 -0.320375 0.098081 -0.034447 11 6 0 -0.987327 1.271165 -0.419256 12 6 0 -2.363432 1.335142 -0.438781 13 6 0 -3.126968 0.213223 -0.085906 14 6 0 -2.489491 -0.957157 0.294246 15 6 0 -1.096463 -0.998861 0.315752 16 1 0 -0.618364 -1.917746 0.630499 17 1 0 -3.039040 -1.840421 0.585814 18 8 0 -4.467175 0.405202 -0.123638 19 6 0 -5.291444 -0.673389 0.249837 20 1 0 -6.317230 -0.334425 0.128439 21 1 0 -5.109053 -1.533634 -0.398549 22 1 0 -5.126982 -0.959472 1.290052 23 1 0 -2.890734 2.231411 -0.735482 24 1 0 -0.405819 2.130687 -0.728342 25 1 0 1.427889 1.996816 0.821000 26 1 0 3.877341 1.886417 0.836733 27 1 0 5.849301 -1.167164 -0.118450 28 1 0 5.880945 0.460514 -0.777782 29 1 0 5.902090 0.230859 0.967376 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5990204 0.2382292 0.2230313 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 883.6715020181 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.03D-06 NBF= 489 NBsUse= 487 1.00D-06 EigRej= 8.15D-07 NBFU= 487 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -617.054750208 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0039 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.65627 -10.60319 -10.59117 -10.54703 -10.54679 Alpha occ. eigenvalues -- -10.54485 -10.54342 -10.54244 -10.54115 -10.53831 Alpha occ. eigenvalues -- -10.53745 -10.53702 -10.53626 -10.53597 -10.53159 Alpha occ. eigenvalues -- -1.19908 -0.97691 -0.95554 -0.88909 -0.85390 Alpha occ. eigenvalues -- -0.84493 -0.84022 -0.80078 -0.76322 -0.70826 Alpha occ. eigenvalues -- -0.68729 -0.67955 -0.65246 -0.61869 -0.58567 Alpha occ. eigenvalues -- -0.56616 -0.55513 -0.53630 -0.53092 -0.51402 Alpha occ. eigenvalues -- -0.50621 -0.49220 -0.48994 -0.48455 -0.48225 Alpha occ. eigenvalues -- -0.45748 -0.44739 -0.44151 -0.43150 -0.42375 Alpha occ. eigenvalues -- -0.40155 -0.39640 -0.39215 -0.38685 -0.31261 Alpha occ. eigenvalues -- -0.30814 -0.30595 -0.25820 Alpha virt. eigenvalues -- 0.00264 0.00910 0.01581 0.01636 0.01936 Alpha virt. eigenvalues -- 0.02350 0.02759 0.03320 0.04264 0.04385 Alpha virt. eigenvalues -- 0.04686 0.04890 0.05766 0.06043 0.06201 Alpha virt. eigenvalues -- 0.06465 0.06718 0.07415 0.08341 0.09232 Alpha virt. eigenvalues -- 0.09648 0.09746 0.10874 0.11422 0.11941 Alpha virt. eigenvalues -- 0.12229 0.12427 0.12787 0.13244 0.14139 Alpha virt. eigenvalues -- 0.14708 0.14839 0.15775 0.15993 0.16373 Alpha virt. eigenvalues -- 0.17180 0.17724 0.17954 0.18193 0.18658 Alpha virt. eigenvalues -- 0.19135 0.19785 0.20100 0.20704 0.20844 Alpha virt. eigenvalues -- 0.21343 0.21710 0.21813 0.22288 0.22552 Alpha virt. eigenvalues -- 0.22838 0.22909 0.23306 0.23681 0.23909 Alpha virt. eigenvalues -- 0.24524 0.24992 0.25330 0.25687 0.26029 Alpha virt. eigenvalues -- 0.26443 0.26522 0.27088 0.27494 0.27734 Alpha virt. eigenvalues -- 0.28098 0.28639 0.28841 0.29190 0.29727 Alpha virt. eigenvalues -- 0.29927 0.31306 0.31487 0.31591 0.32429 Alpha virt. eigenvalues -- 0.33029 0.33336 0.33835 0.35153 0.35456 Alpha virt. eigenvalues -- 0.35660 0.36701 0.38751 0.39673 0.40581 Alpha virt. eigenvalues -- 0.41027 0.41699 0.43325 0.43968 0.44817 Alpha virt. eigenvalues -- 0.46211 0.46800 0.49479 0.49822 0.52459 Alpha virt. eigenvalues -- 0.52832 0.54118 0.54932 0.55212 0.55374 Alpha virt. eigenvalues -- 0.56097 0.56625 0.57017 0.57273 0.58050 Alpha virt. eigenvalues -- 0.58215 0.58782 0.59106 0.60471 0.61082 Alpha virt. eigenvalues -- 0.61135 0.61798 0.62405 0.63538 0.63751 Alpha virt. eigenvalues -- 0.64403 0.64807 0.65692 0.66050 0.66940 Alpha virt. eigenvalues -- 0.67368 0.67653 0.68207 0.68826 0.69088 Alpha virt. eigenvalues -- 0.69728 0.70243 0.71105 0.71220 0.72280 Alpha virt. eigenvalues -- 0.72483 0.73040 0.73651 0.74620 0.75816 Alpha virt. eigenvalues -- 0.75867 0.76298 0.76783 0.77568 0.78302 Alpha virt. eigenvalues -- 0.78606 0.79193 0.79660 0.80872 0.81149 Alpha virt. eigenvalues -- 0.82006 0.83013 0.83770 0.84749 0.85870 Alpha virt. eigenvalues -- 0.86022 0.86524 0.86908 0.87594 0.88084 Alpha virt. eigenvalues -- 0.88787 0.89190 0.89743 0.90168 0.90380 Alpha virt. eigenvalues -- 0.92303 0.92465 0.93597 0.94717 0.95032 Alpha virt. eigenvalues -- 0.96505 0.97613 0.98269 0.98582 0.99290 Alpha virt. eigenvalues -- 1.01328 1.01999 1.03975 1.05214 1.06418 Alpha virt. eigenvalues -- 1.07785 1.08515 1.09554 1.10817 1.11992 Alpha virt. eigenvalues -- 1.13132 1.13754 1.16027 1.17446 1.18784 Alpha virt. eigenvalues -- 1.19989 1.21017 1.21846 1.22839 1.23542 Alpha virt. eigenvalues -- 1.24029 1.24447 1.26305 1.26616 1.27432 Alpha virt. eigenvalues -- 1.28986 1.30738 1.31483 1.32863 1.34055 Alpha virt. eigenvalues -- 1.36142 1.37661 1.38391 1.39010 1.41001 Alpha virt. eigenvalues -- 1.41266 1.41846 1.42627 1.42935 1.43672 Alpha virt. eigenvalues -- 1.45384 1.46100 1.46676 1.47850 1.48040 Alpha virt. eigenvalues -- 1.49301 1.49731 1.51019 1.52954 1.55648 Alpha virt. eigenvalues -- 1.57991 1.59291 1.60775 1.63348 1.65523 Alpha virt. eigenvalues -- 1.65839 1.67383 1.68829 1.69715 1.71615 Alpha virt. eigenvalues -- 1.72022 1.73626 1.76106 1.77956 1.80365 Alpha virt. eigenvalues -- 1.81073 1.81913 1.82999 1.83039 1.84680 Alpha virt. eigenvalues -- 1.86887 1.88401 1.89691 1.90973 1.92169 Alpha virt. eigenvalues -- 1.93688 1.96115 1.98404 1.99265 2.01661 Alpha virt. eigenvalues -- 2.03574 2.04263 2.05156 2.08196 2.15578 Alpha virt. eigenvalues -- 2.21008 2.21720 2.23443 2.24907 2.26404 Alpha virt. eigenvalues -- 2.29685 2.30220 2.32351 2.33528 2.33965 Alpha virt. eigenvalues -- 2.36647 2.38061 2.40230 2.40795 2.41382 Alpha virt. eigenvalues -- 2.42133 2.45050 2.49117 2.51024 2.53360 Alpha virt. eigenvalues -- 2.56487 2.57813 2.62646 2.66465 2.66492 Alpha virt. eigenvalues -- 2.67091 2.67556 2.69541 2.74491 2.74829 Alpha virt. eigenvalues -- 2.76729 2.77804 2.78299 2.78617 2.79162 Alpha virt. eigenvalues -- 2.80059 2.83001 2.84245 2.85995 2.87912 Alpha virt. eigenvalues -- 2.89157 2.92395 2.94198 2.95427 2.95957 Alpha virt. eigenvalues -- 2.96732 2.98427 2.99528 3.00243 3.01559 Alpha virt. eigenvalues -- 3.05794 3.07473 3.08448 3.09408 3.11265 Alpha virt. eigenvalues -- 3.12917 3.13657 3.14920 3.16683 3.17541 Alpha virt. eigenvalues -- 3.18774 3.19862 3.20204 3.21169 3.21396 Alpha virt. eigenvalues -- 3.25030 3.25045 3.26827 3.29164 3.29828 Alpha virt. eigenvalues -- 3.30575 3.31654 3.32971 3.33246 3.34419 Alpha virt. eigenvalues -- 3.35129 3.36455 3.37277 3.39324 3.40037 Alpha virt. eigenvalues -- 3.40790 3.41276 3.41980 3.43126 3.45620 Alpha virt. eigenvalues -- 3.46726 3.47271 3.48936 3.51216 3.53458 Alpha virt. eigenvalues -- 3.53471 3.54565 3.56209 3.56495 3.57468 Alpha virt. eigenvalues -- 3.58583 3.59297 3.59766 3.60896 3.61541 Alpha virt. eigenvalues -- 3.62448 3.62922 3.64588 3.65355 3.66477 Alpha virt. eigenvalues -- 3.67118 3.67418 3.69742 3.70643 3.72284 Alpha virt. eigenvalues -- 3.73836 3.74630 3.75178 3.77956 3.79632 Alpha virt. eigenvalues -- 3.80239 3.83531 3.84056 3.85459 3.85896 Alpha virt. eigenvalues -- 3.87375 3.88753 3.90331 3.92014 3.93022 Alpha virt. eigenvalues -- 3.94981 3.97502 3.99323 4.00142 4.01401 Alpha virt. eigenvalues -- 4.02916 4.04985 4.08302 4.09327 4.12217 Alpha virt. eigenvalues -- 4.14230 4.16194 4.17557 4.18438 4.20062 Alpha virt. eigenvalues -- 4.20687 4.24878 4.28219 4.35695 4.39574 Alpha virt. eigenvalues -- 4.54380 4.55691 4.56217 4.68670 4.72611 Alpha virt. eigenvalues -- 4.82325 4.83345 4.83972 5.12070 5.17102 Alpha virt. eigenvalues -- 5.29086 5.32853 5.62851 6.01355 6.99362 Alpha virt. eigenvalues -- 7.03920 7.08509 7.42765 7.50387 23.74504 Alpha virt. eigenvalues -- 23.86574 24.01872 24.07490 24.09469 24.11310 Alpha virt. eigenvalues -- 24.13447 24.17597 24.20221 24.23503 24.25252 Alpha virt. eigenvalues -- 24.26797 24.30315 24.36129 50.16520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.897707 -0.548208 -0.013776 -0.139968 -0.043437 0.051853 2 C -0.548208 6.020773 0.197779 0.215009 -0.570227 0.302307 3 C -0.013776 0.197779 8.117948 -2.111430 -0.188462 -0.088319 4 C -0.139968 0.215009 -2.111430 11.346666 -0.118026 -3.130002 5 C -0.043437 -0.570227 -0.188462 -0.118026 7.184037 -0.522647 6 C 0.051853 0.302307 -0.088319 -3.130002 -0.522647 11.339519 7 C 0.208544 0.046493 -0.153342 -0.151619 0.054374 -1.887871 8 H -0.004389 -0.014514 0.004231 -0.008209 0.020342 0.035361 9 H -0.000833 -0.011311 -0.007539 0.017110 0.022914 0.308231 10 C 0.017847 -0.081784 0.199369 -0.149529 -0.741287 -0.009083 11 C -0.000286 0.084701 0.186274 -0.508745 0.236913 0.755252 12 C -0.003357 0.024012 -0.067507 0.328650 -0.169811 -0.100024 13 C 0.001211 -0.002421 0.021892 -0.061633 0.034815 0.029802 14 C 0.000525 0.057508 -0.159981 0.187167 0.163126 0.074305 15 C -0.003401 -0.136456 0.023116 0.447999 -0.214825 -0.781858 16 H -0.000134 0.001938 -0.001252 -0.019024 -0.011376 0.056970 17 H -0.000004 -0.000095 0.000023 0.000848 0.000230 -0.001906 18 O 0.000003 0.000088 -0.000191 -0.001391 0.010452 -0.001368 19 C 0.000012 0.000233 -0.000349 -0.000793 0.004184 0.000765 20 H 0.000000 0.000000 0.000000 -0.000004 -0.000027 -0.000001 21 H 0.000000 -0.000002 0.000006 -0.000308 -0.000704 0.000814 22 H 0.000000 -0.000001 -0.000003 0.000404 0.000267 -0.000646 23 H 0.000000 0.000033 -0.000222 -0.001328 0.003652 0.001105 24 H -0.000279 0.000612 -0.000718 0.056098 -0.023986 -0.026302 25 H 0.000096 0.004435 -0.004209 0.347803 -0.014796 0.005937 26 H -0.003922 0.018064 0.293925 0.015592 0.009271 -0.019656 27 H 0.473969 -0.176400 -0.075751 0.011307 0.001893 0.037509 28 H 0.344945 0.077192 -0.052791 -0.009729 0.004028 0.007895 29 H 0.439289 -0.096431 0.078497 0.009537 -0.000688 -0.010332 7 8 9 10 11 12 1 C 0.208544 -0.004389 -0.000833 0.017847 -0.000286 -0.003357 2 C 0.046493 -0.014514 -0.011311 -0.081784 0.084701 0.024012 3 C -0.153342 0.004231 -0.007539 0.199369 0.186274 -0.067507 4 C -0.151619 -0.008209 0.017110 -0.149529 -0.508745 0.328650 5 C 0.054374 0.020342 0.022914 -0.741287 0.236913 -0.169811 6 C -1.887871 0.035361 0.308231 -0.009083 0.755252 -0.100024 7 C 7.952184 0.308918 0.002179 0.027908 -0.105000 -0.062506 8 H 0.308918 0.539207 -0.004783 0.000454 0.001015 0.000126 9 H 0.002179 -0.004783 0.530263 -0.015784 -0.024444 -0.000141 10 C 0.027908 0.000454 -0.015784 7.301661 -0.396117 -0.122031 11 C -0.105000 0.001015 -0.024444 -0.396117 9.124894 -0.754034 12 C -0.062506 0.000126 -0.000141 -0.122031 -0.754034 9.135606 13 C 0.019989 -0.000082 -0.000173 -0.853714 0.152681 0.284094 14 C -0.070199 -0.000125 -0.003202 -0.954262 -0.568020 -1.657398 15 C 0.351815 -0.003012 0.057804 0.945641 -2.332363 -0.156145 16 H -0.007738 0.000049 0.000579 0.015948 0.024475 -0.018318 17 H -0.000156 0.000000 0.000045 0.036650 0.002684 -0.012054 18 O -0.000001 0.000000 0.000001 -0.051009 0.031288 -0.719660 19 C -0.000033 0.000000 -0.000038 -0.030650 0.058744 0.058070 20 H -0.000001 0.000000 0.000000 0.000927 -0.001378 -0.002215 21 H 0.000015 0.000000 0.000000 0.004720 0.000341 -0.011089 22 H -0.000003 0.000000 0.000000 -0.004214 -0.008420 0.024184 23 H -0.000089 0.000000 0.000000 -0.002524 -0.027715 0.328102 24 H 0.000310 0.000001 0.000108 0.009354 0.338244 -0.001587 25 H -0.006364 0.000080 -0.000399 -0.013810 0.043637 0.001741 26 H 0.030512 -0.000326 0.000080 -0.000967 -0.001913 -0.000079 27 H 0.096676 0.002960 -0.000031 -0.000063 0.000025 0.000018 28 H -0.011365 0.000285 0.000016 -0.000916 0.000162 -0.000021 29 H -0.056439 0.000060 0.000011 0.000226 -0.000227 0.000013 13 14 15 16 17 18 1 C 0.001211 0.000525 -0.003401 -0.000134 -0.000004 0.000003 2 C -0.002421 0.057508 -0.136456 0.001938 -0.000095 0.000088 3 C 0.021892 -0.159981 0.023116 -0.001252 0.000023 -0.000191 4 C -0.061633 0.187167 0.447999 -0.019024 0.000848 -0.001391 5 C 0.034815 0.163126 -0.214825 -0.011376 0.000230 0.010452 6 C 0.029802 0.074305 -0.781858 0.056970 -0.001906 -0.001368 7 C 0.019989 -0.070199 0.351815 -0.007738 -0.000156 -0.000001 8 H -0.000082 -0.000125 -0.003012 0.000049 0.000000 0.000000 9 H -0.000173 -0.003202 0.057804 0.000579 0.000045 0.000001 10 C -0.853714 -0.954262 0.945641 0.015948 0.036650 -0.051009 11 C 0.152681 -0.568020 -2.332363 0.024475 0.002684 0.031288 12 C 0.284094 -1.657398 -0.156145 -0.018318 -0.012054 -0.719660 13 C 6.386683 0.405826 -0.652772 -0.016918 -0.067748 0.392407 14 C 0.405826 8.189017 -0.193422 -0.041838 0.397691 0.236421 15 C -0.652772 -0.193422 9.102996 0.362346 -0.003891 -0.029965 16 H -0.016918 -0.041838 0.362346 0.529314 -0.004813 -0.000364 17 H -0.067748 0.397691 -0.003891 -0.004813 0.539857 -0.006215 18 O 0.392407 0.236421 -0.029965 -0.000364 -0.006215 8.391730 19 C -0.020043 -0.155772 -0.114328 0.000140 -0.002255 0.161678 20 H 0.014043 0.009997 0.003732 -0.000002 0.000388 -0.059063 21 H -0.034147 0.010794 0.023645 0.000084 -0.001887 -0.037690 22 H -0.018452 0.006159 -0.003552 -0.000001 -0.001929 -0.035459 23 H 0.027297 0.037743 -0.015807 0.000080 -0.000262 0.005544 24 H -0.008968 -0.011496 0.014984 -0.000429 0.000088 -0.000489 25 H 0.001464 -0.004797 -0.015212 0.000095 0.000001 0.000009 26 H -0.000060 0.000112 0.000501 0.000001 0.000000 0.000000 27 H -0.000003 0.000026 0.000112 0.000000 0.000000 0.000000 28 H 0.000000 0.000021 0.000043 0.000000 0.000000 0.000000 29 H -0.000003 -0.000011 -0.000057 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000012 0.000000 0.000000 0.000000 0.000000 -0.000279 2 C 0.000233 0.000000 -0.000002 -0.000001 0.000033 0.000612 3 C -0.000349 0.000000 0.000006 -0.000003 -0.000222 -0.000718 4 C -0.000793 -0.000004 -0.000308 0.000404 -0.001328 0.056098 5 C 0.004184 -0.000027 -0.000704 0.000267 0.003652 -0.023986 6 C 0.000765 -0.000001 0.000814 -0.000646 0.001105 -0.026302 7 C -0.000033 -0.000001 0.000015 -0.000003 -0.000089 0.000310 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 9 H -0.000038 0.000000 0.000000 0.000000 0.000000 0.000108 10 C -0.030650 0.000927 0.004720 -0.004214 -0.002524 0.009354 11 C 0.058744 -0.001378 0.000341 -0.008420 -0.027715 0.338244 12 C 0.058070 -0.002215 -0.011089 0.024184 0.328102 -0.001587 13 C -0.020043 0.014043 -0.034147 -0.018452 0.027297 -0.008968 14 C -0.155772 0.009997 0.010794 0.006159 0.037743 -0.011496 15 C -0.114328 0.003732 0.023645 -0.003552 -0.015807 0.014984 16 H 0.000140 -0.000002 0.000084 -0.000001 0.000080 -0.000429 17 H -0.002255 0.000388 -0.001887 -0.001929 -0.000262 0.000088 18 O 0.161678 -0.059063 -0.037690 -0.035459 0.005544 -0.000489 19 C 5.069949 0.410278 0.418518 0.418850 -0.000664 -0.000010 20 H 0.410278 0.506925 -0.023521 -0.024534 -0.000045 0.000000 21 H 0.418518 -0.023521 0.539306 -0.047213 0.000112 -0.000003 22 H 0.418850 -0.024534 -0.047213 0.532868 0.000061 0.000001 23 H -0.000664 -0.000045 0.000112 0.000061 0.520398 -0.004929 24 H -0.000010 0.000000 -0.000003 0.000001 -0.004929 0.525630 25 H -0.000005 0.000000 0.000000 0.000000 0.000044 0.000517 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000050 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 1 C 0.000096 -0.003922 0.473969 0.344945 0.439289 2 C 0.004435 0.018064 -0.176400 0.077192 -0.096431 3 C -0.004209 0.293925 -0.075751 -0.052791 0.078497 4 C 0.347803 0.015592 0.011307 -0.009729 0.009537 5 C -0.014796 0.009271 0.001893 0.004028 -0.000688 6 C 0.005937 -0.019656 0.037509 0.007895 -0.010332 7 C -0.006364 0.030512 0.096676 -0.011365 -0.056439 8 H 0.000080 -0.000326 0.002960 0.000285 0.000060 9 H -0.000399 0.000080 -0.000031 0.000016 0.000011 10 C -0.013810 -0.000967 -0.000063 -0.000916 0.000226 11 C 0.043637 -0.001913 0.000025 0.000162 -0.000227 12 C 0.001741 -0.000079 0.000018 -0.000021 0.000013 13 C 0.001464 -0.000060 -0.000003 0.000000 -0.000003 14 C -0.004797 0.000112 0.000026 0.000021 -0.000011 15 C -0.015212 0.000501 0.000112 0.000043 -0.000057 16 H 0.000095 0.000001 0.000000 0.000000 0.000000 17 H 0.000001 0.000000 0.000000 0.000000 0.000000 18 O 0.000009 0.000000 0.000000 0.000000 0.000000 19 C -0.000005 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000044 0.000000 0.000000 0.000000 0.000000 24 H 0.000517 0.000050 0.000000 0.000001 0.000000 25 H 0.526374 -0.004875 0.000018 -0.000006 -0.000023 26 H -0.004875 0.536522 0.000059 0.000672 0.000889 27 H 0.000018 0.000059 0.523842 -0.025306 -0.023705 28 H -0.000006 0.000672 -0.025306 0.519655 -0.034105 29 H -0.000023 0.000889 -0.023705 -0.034105 0.530835 Mulliken charges: 1 1 C -0.674006 2 C 0.586670 3 C -0.197218 4 C -0.572452 5 C 0.869803 6 C -0.427610 7 C -0.587193 8 H 0.122349 9 H 0.129337 10 C 0.867042 11 C -0.312672 12 C -0.326640 13 C -0.035065 14 C 0.044084 15 C -0.677668 16 H 0.130187 17 H 0.124711 18 O -0.286754 19 C -0.276481 20 H 0.164502 21 H 0.158211 22 H 0.161630 23 H 0.129413 24 H 0.133200 25 H 0.132243 26 H 0.125547 27 H 0.152844 28 H 0.179324 29 H 0.162664 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.179174 2 C 0.586670 3 C -0.071672 4 C -0.440210 5 C 0.869803 6 C -0.298273 7 C -0.464844 10 C 0.867042 11 C -0.179472 12 C -0.197227 13 C -0.035065 14 C 0.168794 15 C -0.547481 18 O -0.286754 19 C 0.207862 Electronic spatial extent (au): = 4792.9704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3135 Y= -1.0862 Z= 0.3721 Tot= 1.1902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.4044 YY= -82.3355 ZZ= -93.7565 XY= 6.1331 XZ= -1.9813 YZ= 0.2266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.7611 YY= 0.8299 ZZ= -10.5910 XY= 6.1331 XZ= -1.9813 YZ= 0.2266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.1494 YYY= 1.3651 ZZZ= 1.0241 XYY= -5.8273 XXY= -29.9939 XXZ= 11.5940 XZZ= -8.7626 YZZ= 0.6409 YYZ= -1.7220 XYZ= 10.9587 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5123.4078 YYYY= -566.3906 ZZZZ= -192.8786 XXXY= 144.5595 XXXZ= -48.5909 YYYX= -10.0869 YYYZ= 0.2272 ZZZX= -1.9643 ZZZY= -0.4233 XXYY= -1019.2010 XXZZ= -1016.3756 YYZZ= -129.9869 XXYZ= 10.3086 YYXZ= 1.9437 ZZXY= 5.8175 N-N= 8.836715020181D+02 E-N=-3.201449438668D+03 KE= 6.146677921521D+02 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 0.002475377 0.000768397 0.000617207 2 6 0.000002049 -0.000776416 -0.002334682 3 6 -0.000267376 -0.001015200 -0.000668631 4 6 -0.000984917 0.001987536 0.000844630 5 6 -0.000188288 -0.003070446 0.000134400 6 6 -0.000116719 -0.000272350 -0.000005894 7 6 -0.000047674 0.001130586 -0.000129397 8 1 -0.000130514 -0.000172131 -0.000623847 9 1 -0.000386619 0.000356222 0.000702090 10 6 0.001106623 0.002191878 0.001275553 11 6 -0.001497319 -0.001563517 -0.000664094 12 6 -0.004586396 -0.001880476 0.000530135 13 6 0.009234454 0.002593248 -0.003186323 14 6 -0.001200013 -0.000573999 -0.001986887 15 6 -0.000879692 0.000519737 0.001059340 16 1 0.000143514 -0.000569080 -0.001299740 17 1 0.000325107 0.000051869 0.001606235 18 8 0.000004989 0.000085818 0.002705817 19 6 -0.002293488 0.001124875 0.000291264 20 1 -0.000043591 0.000348418 -0.000255832 21 1 -0.001318847 -0.000618063 0.001238375 22 1 0.000315252 -0.001484383 -0.001018102 23 1 0.000782846 0.000592198 -0.000278405 24 1 0.000972636 0.000172763 0.000086333 25 1 0.000612339 0.000017368 0.000656871 26 1 0.000030399 0.000170215 -0.000111639 27 1 -0.001231329 -0.001156409 0.000108498 28 1 0.000451793 0.000324931 -0.000434616 29 1 -0.001284597 0.000716408 0.001141342 ------------------------------------------------------------------- Cartesian Forces: Max 0.009234454 RMS 0.001574314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005538826 RMS 0.001039505 Search for a local minimum. Step number 1 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00671 0.01024 0.01563 0.01587 0.01790 Eigenvalues --- 0.01810 0.02113 0.02162 0.02166 0.02201 Eigenvalues --- 0.02201 0.02208 0.02214 0.02220 0.02222 Eigenvalues --- 0.02226 0.02231 0.02242 0.02246 0.02251 Eigenvalues --- 0.02285 0.02295 0.07031 0.07271 0.10207 Eigenvalues --- 0.10688 0.15995 0.15996 0.15997 0.15998 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22955 0.22963 0.23997 Eigenvalues --- 0.23998 0.24989 0.24989 0.24996 0.24999 Eigenvalues --- 0.25000 0.31632 0.34393 0.34510 0.34518 Eigenvalues --- 0.34573 0.34663 0.35082 0.35145 0.35429 Eigenvalues --- 0.35537 0.35657 0.35658 0.35677 0.35684 Eigenvalues --- 0.35828 0.35951 0.42237 0.42461 0.42744 Eigenvalues --- 0.42823 0.44331 0.45707 0.46603 0.46734 Eigenvalues --- 0.46785 0.47411 0.47501 0.48141 0.48889 Eigenvalues --- 0.54093 RFO step: Lambda=-9.01476484D-04 EMin= 6.70540843D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02365149 RMS(Int)= 0.00024621 Iteration 2 RMS(Cart)= 0.00063975 RMS(Int)= 0.00009068 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00009068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84822 -0.00143 0.00000 -0.00452 -0.00452 2.84370 R2 2.05542 0.00130 0.00000 0.00370 0.00370 2.05912 R3 2.06374 0.00057 0.00000 0.00164 0.00164 2.06538 R4 2.06672 -0.00172 0.00000 -0.00500 -0.00500 2.06172 R5 2.63381 -0.00006 0.00000 -0.00017 -0.00019 2.63362 R6 2.62670 0.00067 0.00000 0.00151 0.00150 2.62820 R7 2.61595 0.00091 0.00000 0.00176 0.00175 2.61770 R8 2.04984 0.00008 0.00000 0.00022 0.00022 2.05006 R9 2.64048 -0.00075 0.00000 -0.00171 -0.00171 2.63877 R10 2.04590 0.00086 0.00000 0.00240 0.00240 2.04830 R11 2.63246 0.00074 0.00000 0.00161 0.00162 2.63408 R12 2.79778 0.00012 0.00000 0.00034 0.00034 2.79812 R13 2.62046 0.00152 0.00000 0.00328 0.00329 2.62375 R14 2.04621 0.00069 0.00000 0.00194 0.00194 2.04815 R15 2.04811 0.00041 0.00000 0.00116 0.00116 2.04927 R16 2.65170 -0.00117 0.00000 -0.00262 -0.00265 2.64905 R17 2.62409 -0.00053 0.00000 -0.00098 -0.00099 2.62310 R18 2.60353 0.00007 0.00000 -0.00001 -0.00002 2.60351 R19 2.04620 0.00069 0.00000 0.00193 0.00193 2.04813 R20 2.64980 -0.00355 0.00000 -0.00797 -0.00795 2.64185 R21 2.04351 0.00069 0.00000 0.00193 0.00193 2.04544 R22 2.61895 0.00157 0.00000 0.00329 0.00332 2.62227 R23 2.55947 0.00260 0.00000 0.00480 0.00480 2.56427 R24 2.63393 -0.00044 0.00000 -0.00076 -0.00075 2.63318 R25 2.04158 0.00052 0.00000 0.00145 0.00145 2.04303 R26 2.04579 0.00084 0.00000 0.00235 0.00235 2.04814 R27 2.66060 0.00263 0.00000 0.00593 0.00593 2.66653 R28 2.05439 -0.00018 0.00000 -0.00052 -0.00052 2.05387 R29 2.06464 0.00084 0.00000 0.00242 0.00242 2.06706 R30 2.06226 0.00165 0.00000 0.00475 0.00475 2.06701 A1 1.94821 -0.00088 0.00000 -0.00616 -0.00621 1.94200 A2 1.92391 0.00094 0.00000 0.00854 0.00855 1.93246 A3 1.94736 -0.00094 0.00000 -0.00790 -0.00793 1.93942 A4 1.87401 0.00061 0.00000 0.00773 0.00773 1.88173 A5 1.89467 0.00018 0.00000 -0.00378 -0.00385 1.89082 A6 1.87259 0.00018 0.00000 0.00234 0.00236 1.87495 A7 2.10675 -0.00025 0.00000 -0.00109 -0.00107 2.10568 A8 2.11755 0.00054 0.00000 0.00206 0.00208 2.11963 A9 2.05875 -0.00028 0.00000 -0.00099 -0.00103 2.05772 A10 2.11418 0.00024 0.00000 0.00085 0.00078 2.11495 A11 2.08334 -0.00019 0.00000 -0.00076 -0.00076 2.08258 A12 2.08548 -0.00005 0.00000 0.00013 0.00013 2.08561 A13 2.11020 0.00027 0.00000 0.00079 0.00073 2.11093 A14 2.08626 0.00015 0.00000 0.00129 0.00127 2.08753 A15 2.08661 -0.00043 0.00000 -0.00227 -0.00228 2.08433 A16 2.05702 0.00005 0.00000 0.00039 0.00023 2.05725 A17 2.11649 -0.00144 0.00000 -0.00543 -0.00560 2.11090 A18 2.10931 0.00140 0.00000 0.00589 0.00572 2.11503 A19 2.11258 -0.00028 0.00000 -0.00093 -0.00094 2.11164 A20 2.08737 -0.00030 0.00000 -0.00230 -0.00231 2.08506 A21 2.08313 0.00057 0.00000 0.00310 0.00309 2.08622 A22 2.11330 0.00002 0.00000 0.00061 0.00057 2.11387 A23 2.08815 -0.00051 0.00000 -0.00335 -0.00336 2.08479 A24 2.08156 0.00050 0.00000 0.00295 0.00294 2.08450 A25 2.10871 0.00013 0.00000 0.00048 0.00046 2.10917 A26 2.12122 -0.00035 0.00000 -0.00146 -0.00148 2.11974 A27 2.05321 0.00023 0.00000 0.00110 0.00106 2.05426 A28 2.11466 0.00056 0.00000 0.00206 0.00205 2.11671 A29 2.07902 0.00024 0.00000 0.00222 0.00222 2.08125 A30 2.08921 -0.00080 0.00000 -0.00424 -0.00424 2.08497 A31 2.09805 0.00001 0.00000 -0.00066 -0.00062 2.09742 A32 2.12872 -0.00076 0.00000 -0.00435 -0.00438 2.12434 A33 2.05632 0.00076 0.00000 0.00510 0.00508 2.06140 A34 2.08777 -0.00028 0.00000 -0.00106 -0.00120 2.08656 A35 2.00247 0.00554 0.00000 0.02249 0.02223 2.02469 A36 2.19259 -0.00523 0.00000 -0.02046 -0.02071 2.17188 A37 2.08199 0.00063 0.00000 0.00325 0.00332 2.08531 A38 2.12997 -0.00189 0.00000 -0.01140 -0.01143 2.11854 A39 2.07118 0.00126 0.00000 0.00816 0.00813 2.07930 A40 2.13064 -0.00113 0.00000 -0.00454 -0.00455 2.12609 A41 2.09094 -0.00050 0.00000 -0.00443 -0.00447 2.08647 A42 2.06151 0.00163 0.00000 0.00881 0.00877 2.07029 A43 2.05255 -0.00236 0.00000 -0.00941 -0.00941 2.04314 A44 1.85868 -0.00066 0.00000 -0.00455 -0.00456 1.85412 A45 1.92627 0.00281 0.00000 0.01797 0.01798 1.94425 A46 1.94491 -0.00133 0.00000 -0.00835 -0.00836 1.93655 A47 1.91425 -0.00085 0.00000 -0.00507 -0.00507 1.90919 A48 1.90750 0.00053 0.00000 0.00222 0.00220 1.90969 A49 1.91146 -0.00051 0.00000 -0.00239 -0.00237 1.90908 D1 2.92615 -0.00065 0.00000 -0.01210 -0.01207 2.91409 D2 -0.23328 -0.00066 0.00000 -0.01354 -0.01351 -0.24679 D3 -1.27596 0.00017 0.00000 -0.00074 -0.00074 -1.27670 D4 1.84779 0.00016 0.00000 -0.00218 -0.00218 1.84561 D5 0.80279 0.00041 0.00000 0.00274 0.00271 0.80549 D6 -2.35665 0.00039 0.00000 0.00130 0.00126 -2.35539 D7 3.12091 -0.00003 0.00000 -0.00150 -0.00149 3.11943 D8 -0.04156 0.00024 0.00000 0.01044 0.01043 -0.03113 D9 -0.00342 -0.00003 0.00000 -0.00014 -0.00013 -0.00355 D10 3.11729 0.00024 0.00000 0.01180 0.01179 3.12908 D11 -3.10531 -0.00034 0.00000 -0.01417 -0.01416 -3.11947 D12 0.01613 -0.00002 0.00000 -0.00145 -0.00147 0.01466 D13 0.01891 -0.00035 0.00000 -0.01558 -0.01556 0.00335 D14 3.14036 -0.00004 0.00000 -0.00285 -0.00288 3.13748 D15 -0.01907 0.00050 0.00000 0.02269 0.02268 0.00361 D16 3.10612 0.00020 0.00000 0.00900 0.00895 3.11508 D17 -3.13976 0.00023 0.00000 0.01075 0.01075 -3.12901 D18 -0.01457 -0.00007 0.00000 -0.00294 -0.00297 -0.01754 D19 0.02549 -0.00060 0.00000 -0.02877 -0.02876 -0.00327 D20 3.13838 0.00006 0.00000 0.00486 0.00475 -3.14006 D21 -3.09970 -0.00030 0.00000 -0.01511 -0.01509 -3.11478 D22 0.01319 0.00036 0.00000 0.01852 0.01842 0.03161 D23 -0.01008 0.00023 0.00000 0.01314 0.01315 0.00307 D24 -3.13618 0.00045 0.00000 0.02239 0.02240 -3.11377 D25 -3.12308 -0.00037 0.00000 -0.02014 -0.02025 3.13985 D26 0.03400 -0.00015 0.00000 -0.01090 -0.01100 0.02301 D27 0.71413 -0.00059 0.00000 -0.03595 -0.03594 0.67819 D28 -2.43798 -0.00031 0.00000 -0.02121 -0.02122 -2.45920 D29 -2.45703 0.00006 0.00000 -0.00142 -0.00141 -2.45844 D30 0.67405 0.00034 0.00000 0.01332 0.01331 0.68736 D31 -0.01223 0.00024 0.00000 0.00903 0.00901 -0.00322 D32 -3.13375 -0.00006 0.00000 -0.00358 -0.00360 -3.13735 D33 3.11390 0.00001 0.00000 -0.00025 -0.00029 3.11361 D34 -0.00762 -0.00029 0.00000 -0.01286 -0.01290 -0.02052 D35 3.14010 0.00007 0.00000 0.00461 0.00457 -3.13852 D36 0.02459 0.00002 0.00000 0.00274 0.00279 0.02738 D37 0.00862 -0.00020 0.00000 -0.00955 -0.00960 -0.00098 D38 -3.10689 -0.00025 0.00000 -0.01142 -0.01137 -3.11826 D39 -3.13269 -0.00027 0.00000 -0.01331 -0.01333 3.13716 D40 0.02399 0.00002 0.00000 -0.00027 -0.00027 0.02372 D41 -0.00129 0.00000 0.00000 0.00098 0.00093 -0.00035 D42 -3.12779 0.00029 0.00000 0.01401 0.01400 -3.11379 D43 -0.01308 0.00035 0.00000 0.01606 0.01616 0.00309 D44 -3.13878 0.00016 0.00000 0.00815 0.00835 -3.13044 D45 3.10228 0.00042 0.00000 0.01804 0.01804 3.12032 D46 -0.02342 0.00023 0.00000 0.01012 0.01022 -0.01320 D47 0.01001 -0.00032 0.00000 -0.01380 -0.01385 -0.00384 D48 3.12451 0.00044 0.00000 0.02260 0.02305 -3.13563 D49 3.13636 -0.00015 0.00000 -0.00629 -0.00639 3.12997 D50 -0.03233 0.00061 0.00000 0.03010 0.03051 -0.00182 D51 -0.00277 0.00012 0.00000 0.00531 0.00529 0.00252 D52 3.12774 0.00020 0.00000 0.00727 0.00714 3.13488 D53 -3.11409 -0.00091 0.00000 -0.03612 -0.03567 3.13342 D54 0.01642 -0.00084 0.00000 -0.03416 -0.03383 -0.01740 D55 -3.11641 -0.00102 0.00000 -0.04305 -0.04305 3.12373 D56 -0.00380 -0.00010 0.00000 -0.00372 -0.00373 -0.00752 D57 -0.00152 0.00003 0.00000 0.00101 0.00108 -0.00044 D58 3.12523 -0.00027 0.00000 -0.01193 -0.01198 3.11325 D59 -3.13241 -0.00002 0.00000 -0.00076 -0.00060 -3.13300 D60 -0.00566 -0.00032 0.00000 -0.01370 -0.01366 -0.01931 D61 -3.11531 -0.00055 0.00000 -0.02253 -0.02251 -3.13782 D62 -1.03867 -0.00043 0.00000 -0.02150 -0.02149 -1.06017 D63 1.08910 -0.00005 0.00000 -0.01777 -0.01779 1.07131 Item Value Threshold Converged? Maximum Force 0.005539 0.000450 NO RMS Force 0.001040 0.000300 NO Maximum Displacement 0.097543 0.001800 NO RMS Displacement 0.023675 0.001200 NO Predicted change in Energy=-4.586708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001439 0.005527 0.003668 2 6 0 -0.005297 0.006202 1.508485 3 6 0 1.191870 0.010965 2.221955 4 6 0 1.201219 0.037903 3.606890 5 6 0 0.008512 0.056853 4.332812 6 6 0 -1.188827 0.051806 3.619162 7 6 0 -1.193529 0.025010 2.230999 8 1 0 -2.139727 0.025690 1.701193 9 1 0 -2.129553 0.092406 4.155893 10 6 0 0.018560 0.087598 5.813159 11 6 0 0.963045 0.854266 6.509767 12 6 0 0.982769 0.886539 7.886965 13 6 0 0.052898 0.143892 8.620614 14 6 0 -0.892022 -0.621587 7.952241 15 6 0 -0.897882 -0.640879 6.558967 16 1 0 -1.624851 -1.264298 6.051471 17 1 0 -1.620879 -1.211938 8.489909 18 8 0 0.144372 0.243176 9.970834 19 6 0 -0.797637 -0.479877 10.733017 20 1 0 -0.567979 -0.273533 11.775105 21 1 0 -1.819673 -0.156440 10.515490 22 1 0 -0.709519 -1.554162 10.547060 23 1 0 1.702306 1.483955 8.431898 24 1 0 1.676544 1.449979 5.952346 25 1 0 2.146655 0.016014 4.136551 26 1 0 2.132343 -0.015233 1.681850 27 1 0 -0.988827 -0.227344 -0.394011 28 1 0 0.292252 0.984804 -0.382739 29 1 0 0.707316 -0.725984 -0.387316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504822 0.000000 3 C 2.518891 1.393653 0.000000 4 C 3.798768 2.420741 1.385229 0.000000 5 C 4.329459 2.824815 2.420363 1.396378 0.000000 6 C 3.805762 2.420285 2.760720 2.390118 1.393895 7 C 2.526353 1.390783 2.385457 2.761894 2.421473 8 H 2.730251 2.143200 3.372083 3.846264 3.397252 9 H 4.666625 3.395389 3.844295 3.376155 2.145667 10 C 5.810104 4.305509 3.778793 2.503752 1.480700 11 C 6.631735 5.164273 4.375940 3.024875 2.507216 12 C 7.993197 6.514313 5.736087 4.368861 3.777507 13 C 8.618228 7.113700 6.500598 5.144639 4.288915 14 C 8.022856 6.534707 6.130164 4.868127 3.790978 15 C 6.647811 5.169409 4.858152 3.685340 2.502828 16 H 6.389353 4.987569 4.921931 3.957067 2.714241 17 H 8.724740 7.268717 6.978130 5.776696 4.641789 18 O 9.971064 8.466989 7.822806 6.454366 5.642736 19 C 10.769794 9.271250 8.754270 7.419246 6.473066 20 H 11.788365 10.285832 9.718060 8.363420 7.471896 21 H 10.669143 9.189372 8.824973 7.542700 6.450835 22 H 10.681625 9.199266 8.681721 7.372351 6.459707 23 H 8.724881 7.282397 6.402628 5.061903 4.659191 24 H 6.347348 4.965982 4.027591 2.778679 2.710354 25 H 4.657804 3.396722 2.139467 1.083913 2.147519 26 H 2.714729 2.144765 1.084845 2.139064 3.397566 27 H 1.089638 2.154383 3.414016 4.568792 4.839246 28 H 1.092954 2.150099 2.922688 4.199998 4.814356 29 H 1.091013 2.153596 2.754302 4.096480 4.835367 6 7 8 9 10 6 C 0.000000 7 C 1.388429 0.000000 8 H 2.140910 1.084428 0.000000 9 H 1.083834 2.141472 2.455628 0.000000 10 C 2.504533 3.782188 4.644383 2.713106 0.000000 11 C 3.691896 4.862749 5.782397 3.960469 1.401818 12 C 4.860735 6.121148 6.982464 4.923219 2.422535 13 C 5.154114 6.511136 7.259474 4.969857 2.808230 14 C 4.395126 5.765553 6.407132 4.056295 2.430592 15 C 3.034290 4.388863 5.058109 2.798122 1.388083 16 H 2.799710 4.055164 4.566627 2.385075 2.141312 17 H 5.050534 6.394264 6.920086 4.554531 3.397285 18 O 6.492902 7.857647 8.582037 6.245558 4.162486 19 C 7.144414 8.526192 9.144980 6.734988 5.019284 20 H 8.186007 9.569242 10.200178 7.786194 6.001604 21 H 6.928252 8.310101 8.821987 6.372003 5.054758 22 H 7.127737 8.478497 9.098944 6.750903 5.063131 23 H 5.794146 6.997537 7.886073 5.907941 3.412127 24 H 3.950821 4.910832 5.887684 4.422287 2.150434 25 H 3.375561 3.845521 4.929922 4.276934 2.710152 26 H 3.845496 3.371144 4.272310 4.929122 4.641806 27 H 4.027838 2.645045 2.403846 4.701609 6.296267 28 H 4.367985 3.156006 3.343231 5.221178 6.266501 29 H 4.500242 3.321563 3.610060 5.418334 6.291438 11 12 13 14 15 11 C 0.000000 12 C 1.377717 0.000000 13 C 2.405967 1.398008 0.000000 14 C 2.774914 2.406978 1.387643 0.000000 15 C 2.387662 2.762866 2.402131 1.393420 0.000000 16 H 3.375730 3.846403 3.376142 2.136128 1.083830 17 H 3.855752 3.397959 2.157982 1.081126 2.139479 18 O 3.608689 2.336522 1.356952 2.428301 3.675416 19 C 4.766108 3.624493 2.361089 2.785984 4.178357 20 H 5.598192 4.343756 3.241997 3.852328 5.239453 21 H 4.981051 3.981285 2.680909 2.765347 4.091266 22 H 4.989763 3.987100 2.678779 2.763347 4.095662 23 H 2.153509 1.082401 2.133525 3.375487 3.844966 24 H 1.083823 2.131089 3.385520 3.858562 3.371549 25 H 2.781322 4.022194 4.950454 4.919307 3.945733 26 H 5.043022 6.374807 7.245403 6.988008 5.775809 27 H 7.255469 8.585015 9.082206 8.356119 6.965859 28 H 6.926301 8.299064 9.045706 8.570583 7.228177 29 H 7.080420 8.434443 9.073464 8.492173 7.129850 16 17 18 19 20 16 H 0.000000 17 H 2.439003 0.000000 18 O 4.556757 2.725180 0.000000 19 C 4.818348 2.499035 1.411067 0.000000 20 H 5.904116 3.575153 2.007443 1.086861 0.000000 21 H 4.603561 2.292723 2.076973 1.093841 1.779628 22 H 4.596974 2.275866 2.071616 1.093816 1.779927 23 H 4.928418 4.279575 2.516945 3.924474 4.406811 24 H 4.275083 4.939436 4.466785 5.718456 6.474017 25 H 4.419318 5.886756 6.172487 7.240727 8.111756 26 H 5.896631 7.865650 8.527957 9.524931 10.451424 27 H 6.559271 8.960633 10.437219 11.131536 12.176478 28 H 7.080452 9.338609 10.381153 11.264687 12.253023 29 H 6.869262 9.190308 10.418611 11.224405 12.237466 21 22 23 24 25 21 H 0.000000 22 H 1.785235 0.000000 23 H 4.408694 4.418253 0.000000 24 H 5.968786 5.985780 2.479919 0.000000 25 H 7.513479 7.191509 4.560954 2.361010 0.000000 26 H 9.678408 9.435912 6.927889 4.537811 2.454942 27 H 10.941323 11.024767 9.384424 7.084762 5.515112 28 H 11.159483 11.265451 8.940651 6.501227 4.980095 29 H 11.206304 11.056848 9.146167 6.772410 4.804959 26 27 28 29 26 H 0.000000 27 H 3.754449 0.000000 28 H 2.940840 1.763687 0.000000 29 H 2.611000 1.767932 1.760424 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] Deg. of freedom 81 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 5.481530 -0.150955 0.030742 2 6 0 3.977466 -0.103188 0.031022 3 6 0 3.303096 1.040086 0.455778 4 6 0 1.919553 1.105494 0.436073 5 6 0 1.155763 0.023761 -0.007042 6 6 0 1.830305 -1.119782 -0.431594 7 6 0 3.217225 -1.180911 -0.410365 8 1 0 3.716197 -2.081767 -0.750175 9 1 0 1.263960 -1.965027 -0.805105 10 6 0 -0.323074 0.094423 -0.029907 11 6 0 -0.980573 1.273638 -0.407058 12 6 0 -2.355991 1.350372 -0.428047 13 6 0 -3.127193 0.241976 -0.065925 14 6 0 -2.497914 -0.936260 0.310004 15 6 0 -1.105842 -0.995961 0.323803 16 1 0 -0.628789 -1.914535 0.645252 17 1 0 -3.065126 -1.809267 0.601487 18 8 0 -4.472614 0.408713 -0.123877 19 6 0 -5.272515 -0.703038 0.215651 20 1 0 -6.304375 -0.379533 0.106666 21 1 0 -5.084627 -1.548695 -0.452219 22 1 0 -5.095348 -1.011120 1.250121 23 1 0 -2.870979 2.253987 -0.727813 24 1 0 -0.394057 2.133556 -0.709071 25 1 0 1.420474 1.998052 0.795418 26 1 0 3.872958 1.890128 0.815743 27 1 0 5.844616 -1.169248 -0.105491 28 1 0 5.887698 0.460067 -0.779338 29 1 0 5.887313 0.235772 0.966740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5923729 0.2386529 0.2232102 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 883.8710942295 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.48D-06 NBF= 489 NBsUse= 486 1.00D-06 EigRej= 9.77D-07 NBFU= 486 Initial guess from the checkpoint file: "/scratch/webmo-13362/124464/Gau-5158.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000615 0.000086 0.000084 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -617.055123708 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0039 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 0.000105042 0.000472836 -0.000099531 2 6 -0.000028908 0.000171052 -0.000095181 3 6 0.000021237 0.000069641 0.000154014 4 6 0.000122871 -0.000408750 -0.000143256 5 6 -0.000315349 0.000639769 -0.000149198 6 6 -0.000083161 -0.000138823 -0.000300885 7 6 0.000024544 -0.000245852 0.000639902 8 1 0.000027619 0.000103059 -0.000058988 9 1 0.000013088 -0.000057017 0.000071262 10 6 0.001538684 0.000821523 0.000104522 11 6 -0.000646818 -0.000639946 -0.001408369 12 6 -0.000862211 -0.001279946 0.002279011 13 6 0.001201879 0.002412942 -0.001449494 14 6 -0.001057062 -0.000912678 -0.002436265 15 6 -0.000794442 -0.000838355 0.001608845 16 1 0.000067115 0.000131037 -0.000252309 17 1 0.000344422 0.000227350 -0.000174134 18 8 -0.000502180 -0.000214368 0.000901177 19 6 0.000415132 -0.000607083 0.000956391 20 1 0.000120375 0.000043347 0.000007595 21 1 0.000348174 0.000322930 -0.000257139 22 1 -0.000156890 0.000088414 0.000326404 23 1 0.000227432 0.000258350 -0.000377654 24 1 0.000002043 0.000117290 0.000316443 25 1 -0.000031121 -0.000058063 -0.000098027 26 1 0.000024440 0.000061004 -0.000015365 27 1 -0.000024218 -0.000172580 -0.000055729 28 1 -0.000079306 -0.000223181 0.000027263 29 1 -0.000022432 -0.000143902 -0.000021306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002436265 RMS 0.000678721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003073072 RMS 0.000455041 Search for a local minimum. Step number 2 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.74D-04 DEPred=-4.59D-04 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D-01 4.0407D-01 Trust test= 8.14D-01 RLast= 1.35D-01 DXMaxT set to 4.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00670 0.01019 0.01563 0.01589 0.01792 Eigenvalues --- 0.01840 0.02111 0.02158 0.02178 0.02198 Eigenvalues --- 0.02203 0.02208 0.02212 0.02220 0.02225 Eigenvalues --- 0.02228 0.02238 0.02244 0.02247 0.02262 Eigenvalues --- 0.02291 0.02436 0.07002 0.07226 0.10142 Eigenvalues --- 0.10714 0.15133 0.15993 0.15995 0.15995 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16479 Eigenvalues --- 0.21847 0.22001 0.22854 0.22959 0.23865 Eigenvalues --- 0.24000 0.24159 0.24995 0.25000 0.25000 Eigenvalues --- 0.29736 0.31708 0.34352 0.34503 0.34535 Eigenvalues --- 0.34598 0.34713 0.35027 0.35147 0.35429 Eigenvalues --- 0.35532 0.35626 0.35663 0.35670 0.35682 Eigenvalues --- 0.35815 0.36085 0.41867 0.42271 0.42760 Eigenvalues --- 0.42861 0.43919 0.45398 0.46604 0.46640 Eigenvalues --- 0.46740 0.47411 0.47665 0.48326 0.49337 Eigenvalues --- 0.53723 RFO step: Lambda=-7.79511760D-05 EMin= 6.69842761D-03 Quartic linear search produced a step of -0.13514. Iteration 1 RMS(Cart)= 0.00743965 RMS(Int)= 0.00002440 Iteration 2 RMS(Cart)= 0.00004149 RMS(Int)= 0.00001014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84370 0.00015 0.00061 -0.00060 0.00001 2.84371 R2 2.05912 0.00007 -0.00050 0.00100 0.00050 2.05962 R3 2.06538 -0.00023 -0.00022 -0.00021 -0.00043 2.06496 R4 2.06172 0.00009 0.00068 -0.00088 -0.00020 2.06152 R5 2.63362 0.00005 0.00003 0.00007 0.00009 2.63372 R6 2.62820 0.00012 -0.00020 0.00054 0.00034 2.62854 R7 2.61770 -0.00010 -0.00024 0.00023 -0.00001 2.61770 R8 2.05006 0.00003 -0.00003 0.00012 0.00009 2.05015 R9 2.63877 0.00018 0.00023 -0.00004 0.00019 2.63896 R10 2.04830 -0.00007 -0.00032 0.00036 0.00004 2.04834 R11 2.63408 -0.00009 -0.00022 0.00019 -0.00003 2.63405 R12 2.79812 0.00014 -0.00005 0.00043 0.00039 2.79850 R13 2.62375 -0.00038 -0.00044 0.00003 -0.00042 2.62333 R14 2.04815 0.00002 -0.00026 0.00048 0.00021 2.04836 R15 2.04927 0.00000 -0.00016 0.00026 0.00011 2.04938 R16 2.64905 -0.00089 0.00036 -0.00234 -0.00198 2.64708 R17 2.62310 0.00080 0.00013 0.00123 0.00137 2.62446 R18 2.60351 0.00082 0.00000 0.00139 0.00139 2.60490 R19 2.04813 -0.00010 -0.00026 0.00019 -0.00007 2.04806 R20 2.64185 -0.00150 0.00107 -0.00465 -0.00357 2.63828 R21 2.04544 0.00010 -0.00026 0.00068 0.00041 2.04586 R22 2.62227 0.00186 -0.00045 0.00411 0.00366 2.62593 R23 2.56427 0.00190 -0.00065 0.00411 0.00346 2.56773 R24 2.63318 -0.00104 0.00010 -0.00206 -0.00196 2.63122 R25 2.04303 -0.00044 -0.00020 -0.00074 -0.00093 2.04210 R26 2.04814 0.00000 -0.00032 0.00052 0.00020 2.04835 R27 2.66653 0.00017 -0.00080 0.00165 0.00085 2.66738 R28 2.05387 0.00004 0.00007 -0.00002 0.00005 2.05392 R29 2.06706 -0.00017 -0.00033 0.00010 -0.00022 2.06684 R30 2.06701 -0.00015 -0.00064 0.00067 0.00003 2.06704 A1 1.94200 0.00002 0.00084 -0.00139 -0.00055 1.94145 A2 1.93246 0.00013 -0.00116 0.00294 0.00178 1.93424 A3 1.93942 -0.00008 0.00107 -0.00240 -0.00132 1.93810 A4 1.88173 0.00001 -0.00104 0.00219 0.00115 1.88288 A5 1.89082 -0.00010 0.00052 -0.00208 -0.00155 1.88927 A6 1.87495 0.00002 -0.00032 0.00084 0.00052 1.87548 A7 2.10568 0.00002 0.00014 -0.00015 -0.00001 2.10567 A8 2.11963 0.00007 -0.00028 0.00073 0.00044 2.12008 A9 2.05772 -0.00008 0.00014 -0.00051 -0.00037 2.05735 A10 2.11495 -0.00002 -0.00010 0.00013 0.00004 2.11499 A11 2.08258 0.00002 0.00010 -0.00014 -0.00004 2.08255 A12 2.08561 0.00001 -0.00002 0.00001 -0.00001 2.08560 A13 2.11093 -0.00003 -0.00010 0.00012 0.00002 2.11095 A14 2.08753 -0.00006 -0.00017 -0.00006 -0.00023 2.08730 A15 2.08433 0.00009 0.00031 -0.00007 0.00024 2.08457 A16 2.05725 0.00002 -0.00003 0.00008 0.00007 2.05731 A17 2.11090 0.00030 0.00076 -0.00024 0.00053 2.11143 A18 2.11503 -0.00031 -0.00077 0.00016 -0.00059 2.11444 A19 2.11164 -0.00002 0.00013 -0.00035 -0.00023 2.11142 A20 2.08506 -0.00006 0.00031 -0.00079 -0.00048 2.08458 A21 2.08622 0.00008 -0.00042 0.00113 0.00072 2.08694 A22 2.11387 0.00013 -0.00008 0.00054 0.00046 2.11433 A23 2.08479 -0.00014 0.00045 -0.00134 -0.00088 2.08391 A24 2.08450 0.00000 -0.00040 0.00081 0.00041 2.08491 A25 2.10917 0.00055 -0.00006 0.00203 0.00197 2.11114 A26 2.11974 -0.00050 0.00020 -0.00202 -0.00182 2.11792 A27 2.05426 -0.00004 -0.00014 0.00000 -0.00014 2.05412 A28 2.11671 0.00018 -0.00028 0.00096 0.00068 2.11740 A29 2.08125 0.00023 -0.00030 0.00196 0.00166 2.08291 A30 2.08497 -0.00041 0.00057 -0.00294 -0.00237 2.08260 A31 2.09742 0.00017 0.00008 0.00039 0.00048 2.09790 A32 2.12434 -0.00059 0.00059 -0.00396 -0.00337 2.12097 A33 2.06140 0.00042 -0.00069 0.00356 0.00287 2.06427 A34 2.08656 -0.00035 0.00016 -0.00144 -0.00127 2.08529 A35 2.02469 -0.00100 -0.00300 0.00142 -0.00156 2.02313 A36 2.17188 0.00135 0.00280 0.00006 0.00288 2.17476 A37 2.08531 0.00018 -0.00045 0.00158 0.00113 2.08644 A38 2.11854 -0.00014 0.00155 -0.00323 -0.00168 2.11686 A39 2.07930 -0.00004 -0.00110 0.00163 0.00054 2.07984 A40 2.12609 -0.00014 0.00061 -0.00148 -0.00087 2.12522 A41 2.08647 -0.00022 0.00060 -0.00232 -0.00171 2.08476 A42 2.07029 0.00037 -0.00119 0.00380 0.00262 2.07291 A43 2.04314 0.00307 0.00127 0.00854 0.00981 2.05295 A44 1.85412 -0.00016 0.00062 -0.00204 -0.00143 1.85269 A45 1.94425 -0.00084 -0.00243 -0.00070 -0.00313 1.94112 A46 1.93655 0.00071 0.00113 0.00225 0.00338 1.93993 A47 1.90919 0.00021 0.00068 -0.00058 0.00010 1.90929 A48 1.90969 -0.00010 -0.00030 0.00023 -0.00006 1.90963 A49 1.90908 0.00019 0.00032 0.00074 0.00106 1.91015 D1 2.91409 -0.00015 0.00163 -0.00854 -0.00691 2.90717 D2 -0.24679 -0.00007 0.00183 -0.00422 -0.00240 -0.24919 D3 -1.27670 -0.00004 0.00010 -0.00473 -0.00464 -1.28133 D4 1.84561 0.00004 0.00029 -0.00042 -0.00012 1.84549 D5 0.80549 0.00002 -0.00037 -0.00331 -0.00367 0.80182 D6 -2.35539 0.00009 -0.00017 0.00101 0.00084 -2.35454 D7 3.11943 0.00011 0.00020 0.00451 0.00471 3.12413 D8 -0.03113 0.00005 -0.00141 0.00494 0.00353 -0.02760 D9 -0.00355 0.00003 0.00002 0.00033 0.00034 -0.00321 D10 3.12908 -0.00002 -0.00159 0.00076 -0.00084 3.12825 D11 -3.11947 -0.00003 0.00191 -0.00486 -0.00295 -3.12241 D12 0.01466 -0.00008 0.00020 -0.00427 -0.00407 0.01060 D13 0.00335 0.00005 0.00210 -0.00065 0.00145 0.00480 D14 3.13748 -0.00001 0.00039 -0.00006 0.00033 3.13781 D15 0.00361 -0.00012 -0.00307 -0.00016 -0.00323 0.00038 D16 3.11508 -0.00007 -0.00121 -0.00088 -0.00209 3.11299 D17 -3.12901 -0.00007 -0.00145 -0.00059 -0.00205 -3.13105 D18 -0.01754 -0.00002 0.00040 -0.00131 -0.00091 -0.01845 D19 -0.00327 0.00014 0.00389 0.00030 0.00419 0.00092 D20 -3.14006 -0.00003 -0.00064 -0.00095 -0.00158 3.14155 D21 -3.11478 0.00009 0.00204 0.00102 0.00306 -3.11173 D22 0.03161 -0.00008 -0.00249 -0.00023 -0.00271 0.02890 D23 0.00307 -0.00006 -0.00178 -0.00063 -0.00240 0.00067 D24 -3.11377 -0.00010 -0.00303 -0.00018 -0.00320 -3.11698 D25 3.13985 0.00010 0.00274 0.00063 0.00338 -3.13995 D26 0.02301 0.00006 0.00149 0.00108 0.00258 0.02559 D27 0.67819 0.00008 0.00486 -0.00478 0.00008 0.67827 D28 -2.45920 0.00000 0.00287 -0.00557 -0.00270 -2.46190 D29 -2.45844 -0.00009 0.00019 -0.00607 -0.00589 -2.46433 D30 0.68736 -0.00017 -0.00180 -0.00687 -0.00866 0.67869 D31 -0.00322 -0.00003 -0.00122 0.00082 -0.00040 -0.00362 D32 -3.13735 0.00002 0.00049 0.00024 0.00073 -3.13662 D33 3.11361 0.00001 0.00004 0.00034 0.00039 3.11400 D34 -0.02052 0.00006 0.00174 -0.00024 0.00151 -0.01901 D35 -3.13852 -0.00008 -0.00062 -0.00263 -0.00324 3.14142 D36 0.02738 -0.00004 -0.00038 -0.00161 -0.00199 0.02539 D37 -0.00098 0.00000 0.00130 -0.00187 -0.00057 -0.00154 D38 -3.11826 0.00004 0.00154 -0.00085 0.00068 -3.11758 D39 3.13716 0.00014 0.00180 0.00286 0.00466 -3.14136 D40 0.02372 0.00006 0.00004 0.00288 0.00292 0.02664 D41 -0.00035 0.00006 -0.00013 0.00209 0.00197 0.00161 D42 -3.11379 -0.00002 -0.00189 0.00211 0.00022 -3.11357 D43 0.00309 -0.00009 -0.00218 -0.00024 -0.00244 0.00065 D44 -3.13044 -0.00002 -0.00113 0.00139 0.00023 -3.13020 D45 3.12032 -0.00012 -0.00244 -0.00119 -0.00363 3.11669 D46 -0.01320 -0.00005 -0.00138 0.00043 -0.00096 -0.01416 D47 -0.00384 0.00014 0.00187 0.00219 0.00407 0.00023 D48 -3.13563 -0.00017 -0.00312 -0.00162 -0.00478 -3.14041 D49 3.12997 0.00006 0.00086 0.00059 0.00146 3.13143 D50 -0.00182 -0.00025 -0.00412 -0.00322 -0.00739 -0.00921 D51 0.00252 -0.00008 -0.00072 -0.00197 -0.00268 -0.00017 D52 3.13488 -0.00013 -0.00096 -0.00360 -0.00454 3.13033 D53 3.13342 0.00024 0.00482 0.00219 0.00696 3.14038 D54 -0.01740 0.00019 0.00457 0.00056 0.00509 -0.01231 D55 3.12373 0.00023 0.00582 -0.00029 0.00553 3.12925 D56 -0.00752 -0.00009 0.00050 -0.00430 -0.00380 -0.01133 D57 -0.00044 -0.00002 -0.00015 -0.00019 -0.00035 -0.00079 D58 3.11325 0.00005 0.00162 -0.00031 0.00132 3.11457 D59 -3.13300 0.00003 0.00008 0.00142 0.00149 -3.13152 D60 -0.01931 0.00010 0.00185 0.00131 0.00315 -0.01616 D61 -3.13782 0.00019 0.00304 -0.00184 0.00119 -3.13663 D62 -1.06017 -0.00013 0.00290 -0.00417 -0.00126 -1.06143 D63 1.07131 0.00002 0.00240 -0.00212 0.00029 1.07159 Item Value Threshold Converged? Maximum Force 0.003073 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.036337 0.001800 NO RMS Displacement 0.007429 0.001200 NO Predicted change in Energy=-4.765248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001898 0.004216 0.001133 2 6 0 -0.004843 0.009332 1.505951 3 6 0 1.192805 0.016708 2.218688 4 6 0 1.203018 0.042161 3.603642 5 6 0 0.010696 0.060806 4.330401 6 6 0 -1.187161 0.051835 3.617693 7 6 0 -1.192546 0.024415 2.229767 8 1 0 -2.138858 0.022683 1.700053 9 1 0 -2.127443 0.089102 4.155673 10 6 0 0.020906 0.087962 5.811021 11 6 0 0.964519 0.850463 6.511271 12 6 0 0.980635 0.881273 7.889286 13 6 0 0.046463 0.143929 8.619209 14 6 0 -0.898390 -0.620566 7.945611 15 6 0 -0.899878 -0.639959 6.553363 16 1 0 -1.626170 -1.260414 6.041056 17 1 0 -1.628325 -1.210482 8.481298 18 8 0 0.140667 0.238689 9.971407 19 6 0 -0.796035 -0.480290 10.744740 20 1 0 -0.555602 -0.269737 11.783577 21 1 0 -1.817947 -0.151936 10.534719 22 1 0 -0.714720 -1.555941 10.563543 23 1 0 1.701787 1.477582 8.433732 24 1 0 1.681378 1.446504 5.958608 25 1 0 2.148946 0.020398 4.132466 26 1 0 2.133015 -0.007352 1.677928 27 1 0 -0.988243 -0.237178 -0.394769 28 1 0 0.286347 0.982945 -0.390095 29 1 0 0.709899 -0.725837 -0.386742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504829 0.000000 3 C 2.518932 1.393703 0.000000 4 C 3.798859 2.420808 1.385226 0.000000 5 C 4.329656 2.824962 2.420466 1.396480 0.000000 6 C 3.806129 2.420566 2.760921 2.390239 1.393878 7 C 2.526827 1.390962 2.385388 2.761625 2.421112 8 H 2.730067 2.142866 3.371793 3.846058 3.397171 9 H 4.667477 3.396001 3.844632 3.376227 2.145453 10 C 5.810536 4.305865 3.779323 2.504397 1.480904 11 C 6.635661 5.167243 4.378760 3.027299 2.507893 12 C 7.997346 6.517547 5.740050 4.372677 3.778836 13 C 8.619343 7.114716 6.503611 5.148192 4.289762 14 C 8.019275 6.531801 6.129997 4.869067 3.789518 15 C 6.644776 5.167111 4.857977 3.686233 2.502355 16 H 6.381083 4.980777 4.918146 3.954996 2.711327 17 H 8.719745 7.264923 6.977467 5.777295 4.640313 18 O 9.974050 8.469813 7.826936 6.458765 5.645307 19 C 10.783807 9.285524 8.769040 7.434007 6.487476 20 H 11.798628 10.296156 9.727594 8.372656 7.481964 21 H 10.690128 9.210429 8.845871 7.563315 6.471689 22 H 10.700781 9.219218 8.703361 7.394043 6.480136 23 H 8.728234 7.284401 6.404685 5.063494 4.658794 24 H 6.356502 4.973426 4.033612 2.783320 2.713373 25 H 4.657715 3.396692 2.139339 1.083933 2.147772 26 H 2.714706 2.144829 1.084895 2.139094 3.397719 27 H 1.089902 2.154201 3.413442 4.568035 4.838792 28 H 1.092728 2.151210 2.925924 4.204200 4.817615 29 H 1.090908 2.152583 2.751878 4.093427 4.833128 6 7 8 9 10 6 C 0.000000 7 C 1.388208 0.000000 8 H 2.141009 1.084484 0.000000 9 H 1.083947 2.141806 2.456544 0.000000 10 C 2.504280 3.781783 4.644233 2.712118 0.000000 11 C 3.693281 4.864829 5.784807 3.960902 1.400772 12 C 4.861461 6.122669 6.983911 4.922148 2.422727 13 C 5.152229 6.509562 7.257068 4.965081 2.808862 14 C 4.389349 5.759636 6.399963 4.046953 2.429731 15 C 3.029731 4.384123 5.052602 2.790585 1.388807 16 H 2.790594 4.045336 4.555600 2.372159 2.141003 17 H 5.044078 6.387215 6.911340 4.544125 3.396513 18 O 6.493668 7.858522 8.582435 6.244155 4.164838 19 C 7.157579 8.539129 9.157648 6.746308 5.033080 20 H 8.196581 9.579536 10.211252 7.796433 6.010968 21 H 6.948716 8.330334 8.842217 6.391097 5.074668 22 H 7.145137 8.495744 9.114915 6.764817 5.082325 23 H 5.794221 6.998431 7.887313 5.907001 3.411014 24 H 3.956450 4.917930 5.895486 4.427215 2.150485 25 H 3.375735 3.845238 4.929696 4.277004 2.711211 26 H 3.845746 3.371185 4.272036 4.929506 4.642472 27 H 4.027773 2.645441 2.404105 4.702208 6.295708 28 H 4.370419 3.157464 3.342520 5.223920 6.270989 29 H 4.498790 3.320887 3.609766 5.417395 6.288819 11 12 13 14 15 11 C 0.000000 12 C 1.378453 0.000000 13 C 2.405289 1.396116 0.000000 14 C 2.773389 2.406123 1.389581 0.000000 15 C 2.387280 2.763180 2.403697 1.392383 0.000000 16 H 3.374695 3.846843 3.378868 2.136913 1.083938 17 H 3.853743 3.395966 2.158324 1.080632 2.138472 18 O 3.609091 2.335314 1.358784 2.433477 3.679373 19 C 4.774171 3.628227 2.370092 2.804511 4.195703 20 H 5.600252 4.341700 3.247589 3.869182 5.254591 21 H 4.993500 3.987216 2.689375 2.787235 4.114877 22 H 5.003152 3.995734 2.692470 2.786078 4.117627 23 H 2.152370 1.082620 2.133806 3.376597 3.845572 24 H 1.083785 2.130269 3.383555 3.856963 3.371935 25 H 2.783988 4.027375 4.956466 4.923126 3.948689 26 H 5.046032 6.379545 7.249687 6.989227 5.776548 27 H 7.258763 8.587956 9.081171 8.349671 6.960358 28 H 6.935873 8.309063 9.051467 8.570814 7.228594 29 H 7.080405 8.434970 9.072143 8.486800 7.124873 16 17 18 19 20 16 H 0.000000 17 H 2.440753 0.000000 18 O 4.562530 2.729442 0.000000 19 C 4.839666 2.519734 1.411519 0.000000 20 H 5.924872 3.597330 2.006800 1.086886 0.000000 21 H 4.632333 2.317977 2.075108 1.093723 1.779617 22 H 4.622874 2.299948 2.074369 1.093833 1.779922 23 H 4.929180 4.279906 2.517220 3.925957 4.401181 24 H 4.274819 4.937375 4.464882 5.723388 6.471463 25 H 4.419807 5.890261 6.178517 7.255740 8.120238 26 H 5.893940 7.866450 8.532982 9.539921 10.460481 27 H 6.547810 8.952184 10.438319 11.143820 12.186073 28 H 7.074609 9.336954 10.389219 11.282605 12.266882 29 H 6.859998 9.183915 10.418521 11.235570 12.244435 21 22 23 24 25 21 H 0.000000 22 H 1.785825 0.000000 23 H 4.411122 4.424688 0.000000 24 H 5.978384 5.996782 2.475403 0.000000 25 H 7.533576 7.214165 4.563356 2.363724 0.000000 26 H 9.699162 9.458429 6.930503 4.543335 2.454747 27 H 10.961268 11.040768 9.387177 7.094157 5.513997 28 H 11.183361 11.288502 8.950310 6.516673 4.984911 29 H 11.224868 11.073723 9.145471 6.776894 4.801142 26 27 28 29 26 H 0.000000 27 H 3.753818 0.000000 28 H 2.944078 1.764455 0.000000 29 H 2.608513 1.767071 1.760495 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] Deg. of freedom 81 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 5.483219 -0.153789 0.033046 2 6 0 3.979253 -0.102964 0.029224 3 6 0 3.306060 1.042170 0.450990 4 6 0 1.922540 1.108416 0.432710 5 6 0 1.157551 0.027045 -0.009539 6 6 0 1.830691 -1.118853 -0.429891 7 6 0 3.217317 -1.181396 -0.408053 8 1 0 3.715851 -2.083602 -0.745090 9 1 0 1.262790 -1.964793 -0.799777 10 6 0 -0.321560 0.097186 -0.029283 11 6 0 -0.982222 1.274295 -0.403585 12 6 0 -2.358554 1.347725 -0.424770 13 6 0 -3.126633 0.237590 -0.068687 14 6 0 -2.492671 -0.940473 0.307070 15 6 0 -1.101510 -0.996662 0.322795 16 1 0 -0.620029 -1.913738 0.642278 17 1 0 -3.058344 -1.814010 0.598125 18 8 0 -4.473914 0.405854 -0.121753 19 6 0 -5.285258 -0.698595 0.216330 20 1 0 -6.313318 -0.363272 0.106912 21 1 0 -5.105048 -1.542554 -0.455597 22 1 0 -5.113388 -1.012876 1.249848 23 1 0 -2.872590 2.252490 -0.723492 24 1 0 -0.399940 2.137229 -0.705053 25 1 0 1.424623 2.001848 0.791554 26 1 0 3.876882 1.892662 0.808511 27 1 0 5.844071 -1.174313 -0.094250 28 1 0 5.894413 0.451191 -0.778726 29 1 0 5.886010 0.236733 0.968638 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5949829 0.2383569 0.2229164 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 883.5575488086 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.48D-06 NBF= 489 NBsUse= 486 1.00D-06 EigRej= 9.81D-07 NBFU= 486 Initial guess from the checkpoint file: "/scratch/webmo-13362/124464/Gau-5158.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000207 -0.000025 0.000020 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -617.055169855 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0039 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 -0.000164872 0.000170377 -0.000059365 2 6 0.000004773 0.000012571 0.000114710 3 6 0.000007615 0.000026477 0.000093970 4 6 0.000075270 -0.000066072 -0.000066767 5 6 -0.000023389 0.000072656 -0.000012165 6 6 -0.000064251 0.000009953 -0.000159271 7 6 -0.000016621 -0.000066318 0.000256289 8 1 0.000015427 0.000038472 0.000008283 9 1 0.000053786 -0.000000301 -0.000068280 10 6 0.001011819 0.000700538 -0.000153444 11 6 -0.000402387 -0.000297958 -0.001094335 12 6 -0.000235118 -0.000223666 0.001365603 13 6 0.000303512 0.000362822 -0.000102156 14 6 -0.000254535 -0.000227584 -0.000750477 15 6 -0.000595298 -0.000441363 0.001146595 16 1 0.000079211 0.000083520 0.000050938 17 1 -0.000036116 -0.000003115 0.000288777 18 8 -0.000116596 -0.000035257 -0.000031607 19 6 0.000090157 -0.000170978 -0.000430587 20 1 0.000083166 0.000000579 -0.000016716 21 1 0.000099534 0.000066203 -0.000173523 22 1 -0.000008689 0.000157895 0.000029416 23 1 0.000053413 0.000020930 -0.000213906 24 1 0.000001896 0.000017199 0.000124031 25 1 -0.000055826 -0.000014571 -0.000074076 26 1 0.000000147 0.000014361 0.000005291 27 1 0.000089404 0.000015705 -0.000015999 28 1 -0.000088613 -0.000102271 0.000028101 29 1 0.000093179 -0.000120805 -0.000089330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365603 RMS 0.000312499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001149699 RMS 0.000197896 Search for a local minimum. Step number 3 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.61D-05 DEPred=-4.77D-05 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 6.7957D-01 9.2053D-02 Trust test= 9.68D-01 RLast= 3.07D-02 DXMaxT set to 4.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00664 0.01009 0.01557 0.01592 0.01790 Eigenvalues --- 0.01834 0.02112 0.02150 0.02180 0.02191 Eigenvalues --- 0.02203 0.02206 0.02211 0.02220 0.02226 Eigenvalues --- 0.02230 0.02239 0.02244 0.02246 0.02256 Eigenvalues --- 0.02289 0.02378 0.06955 0.07217 0.10166 Eigenvalues --- 0.10691 0.13508 0.15994 0.15995 0.15996 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16097 0.16302 Eigenvalues --- 0.21837 0.22001 0.22934 0.23020 0.23868 Eigenvalues --- 0.24027 0.24151 0.24997 0.25000 0.25195 Eigenvalues --- 0.31661 0.34124 0.34473 0.34479 0.34557 Eigenvalues --- 0.34701 0.34731 0.35097 0.35154 0.35428 Eigenvalues --- 0.35533 0.35660 0.35662 0.35680 0.35717 Eigenvalues --- 0.35808 0.37121 0.38612 0.42583 0.42759 Eigenvalues --- 0.42850 0.43089 0.44803 0.46606 0.46732 Eigenvalues --- 0.46951 0.47411 0.48173 0.48361 0.48799 Eigenvalues --- 0.61063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.96082629D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96072 0.03928 Iteration 1 RMS(Cart)= 0.00428199 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84371 0.00014 0.00000 0.00034 0.00034 2.84406 R2 2.05962 -0.00009 -0.00002 -0.00005 -0.00007 2.05955 R3 2.06496 -0.00012 0.00002 -0.00042 -0.00040 2.06455 R4 2.06152 0.00018 0.00001 0.00036 0.00037 2.06189 R5 2.63372 0.00002 0.00000 0.00006 0.00005 2.63377 R6 2.62854 -0.00001 -0.00001 0.00008 0.00007 2.62860 R7 2.61770 -0.00009 0.00000 -0.00014 -0.00014 2.61756 R8 2.05015 0.00000 0.00000 0.00003 0.00002 2.05018 R9 2.63896 0.00005 -0.00001 0.00014 0.00013 2.63910 R10 2.04834 -0.00008 0.00000 -0.00017 -0.00017 2.04816 R11 2.63405 0.00000 0.00000 0.00001 0.00002 2.63406 R12 2.79850 0.00004 -0.00002 0.00020 0.00019 2.79869 R13 2.62333 -0.00025 0.00002 -0.00058 -0.00056 2.62277 R14 2.04836 -0.00008 -0.00001 -0.00014 -0.00015 2.04822 R15 2.04938 -0.00002 0.00000 -0.00001 -0.00001 2.04936 R16 2.64708 -0.00053 0.00008 -0.00164 -0.00156 2.64552 R17 2.62446 0.00092 -0.00005 0.00222 0.00217 2.62663 R18 2.60490 0.00067 -0.00005 0.00169 0.00164 2.60654 R19 2.04806 -0.00005 0.00000 -0.00013 -0.00013 2.04792 R20 2.63828 -0.00053 0.00014 -0.00219 -0.00205 2.63623 R21 2.04586 -0.00006 -0.00002 -0.00003 -0.00005 2.04581 R22 2.62593 0.00008 -0.00014 0.00109 0.00095 2.62687 R23 2.56773 -0.00062 -0.00014 -0.00015 -0.00028 2.56745 R24 2.63122 -0.00071 0.00008 -0.00201 -0.00194 2.62929 R25 2.04210 0.00017 0.00004 0.00025 0.00029 2.04239 R26 2.04835 -0.00012 -0.00001 -0.00024 -0.00025 2.04810 R27 2.66738 -0.00050 -0.00003 -0.00078 -0.00081 2.66657 R28 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R29 2.06684 -0.00003 0.00001 -0.00011 -0.00010 2.06674 R30 2.06704 -0.00016 0.00000 -0.00035 -0.00035 2.06669 A1 1.94145 0.00006 0.00002 0.00006 0.00008 1.94153 A2 1.93424 0.00000 -0.00007 0.00062 0.00055 1.93479 A3 1.93810 0.00003 0.00005 -0.00024 -0.00019 1.93791 A4 1.88288 -0.00005 -0.00005 0.00003 -0.00001 1.88287 A5 1.88927 -0.00005 0.00006 -0.00073 -0.00067 1.88859 A6 1.87548 0.00000 -0.00002 0.00025 0.00023 1.87571 A7 2.10567 0.00005 0.00000 0.00016 0.00016 2.10583 A8 2.12008 -0.00004 -0.00002 0.00001 0.00000 2.12007 A9 2.05735 -0.00001 0.00001 -0.00016 -0.00015 2.05720 A10 2.11499 -0.00001 0.00000 0.00000 -0.00001 2.11499 A11 2.08255 0.00002 0.00000 0.00006 0.00006 2.08260 A12 2.08560 0.00000 0.00000 -0.00006 -0.00006 2.08554 A13 2.11095 -0.00002 0.00000 0.00000 0.00000 2.11095 A14 2.08730 -0.00003 0.00001 -0.00024 -0.00023 2.08707 A15 2.08457 0.00004 -0.00001 0.00026 0.00025 2.08482 A16 2.05731 -0.00002 0.00000 -0.00005 -0.00005 2.05726 A17 2.11143 0.00010 -0.00002 0.00042 0.00040 2.11183 A18 2.11444 -0.00008 0.00002 -0.00037 -0.00035 2.11409 A19 2.11142 0.00002 0.00001 -0.00002 -0.00001 2.11141 A20 2.08458 0.00002 0.00002 0.00003 0.00005 2.08463 A21 2.08694 -0.00005 -0.00003 0.00000 -0.00003 2.08691 A22 2.11433 0.00004 -0.00002 0.00023 0.00021 2.11455 A23 2.08391 -0.00002 0.00003 -0.00037 -0.00034 2.08357 A24 2.08491 -0.00001 -0.00002 0.00013 0.00011 2.08503 A25 2.11114 0.00011 -0.00008 0.00085 0.00077 2.11191 A26 2.11792 -0.00008 0.00007 -0.00089 -0.00082 2.11711 A27 2.05412 -0.00002 0.00001 0.00004 0.00005 2.05417 A28 2.11740 -0.00006 -0.00003 0.00012 0.00009 2.11749 A29 2.08291 0.00015 -0.00007 0.00122 0.00115 2.08406 A30 2.08260 -0.00009 0.00009 -0.00134 -0.00125 2.08135 A31 2.09790 -0.00018 -0.00002 -0.00063 -0.00065 2.09725 A32 2.12097 -0.00012 0.00013 -0.00184 -0.00171 2.11926 A33 2.06427 0.00030 -0.00011 0.00246 0.00235 2.06662 A34 2.08529 0.00036 0.00005 0.00096 0.00101 2.08630 A35 2.02313 0.00020 0.00006 0.00081 0.00087 2.02400 A36 2.17476 -0.00057 -0.00011 -0.00176 -0.00188 2.17288 A37 2.08644 -0.00010 -0.00004 -0.00025 -0.00029 2.08615 A38 2.11686 -0.00018 0.00007 -0.00175 -0.00169 2.11517 A39 2.07984 0.00029 -0.00002 0.00199 0.00197 2.08181 A40 2.12522 0.00001 0.00003 -0.00024 -0.00021 2.12502 A41 2.08476 -0.00002 0.00007 -0.00060 -0.00053 2.08422 A42 2.07291 0.00001 -0.00010 0.00086 0.00075 2.07366 A43 2.05295 -0.00115 -0.00039 -0.00212 -0.00250 2.05045 A44 1.85269 -0.00002 0.00006 -0.00048 -0.00043 1.85227 A45 1.94112 -0.00028 0.00012 -0.00224 -0.00212 1.93900 A46 1.93993 0.00005 -0.00013 0.00098 0.00085 1.94078 A47 1.90929 0.00017 0.00000 0.00104 0.00104 1.91033 A48 1.90963 0.00003 0.00000 0.00030 0.00030 1.90993 A49 1.91015 0.00006 -0.00004 0.00042 0.00038 1.91053 D1 2.90717 -0.00001 0.00027 -0.00428 -0.00401 2.90316 D2 -0.24919 -0.00001 0.00009 -0.00304 -0.00295 -0.25214 D3 -1.28133 -0.00003 0.00018 -0.00379 -0.00361 -1.28494 D4 1.84549 -0.00003 0.00000 -0.00255 -0.00255 1.84294 D5 0.80182 -0.00001 0.00014 -0.00322 -0.00308 0.79874 D6 -2.35454 -0.00001 -0.00003 -0.00198 -0.00202 -2.35656 D7 3.12413 0.00002 -0.00018 0.00206 0.00187 3.12601 D8 -0.02760 0.00001 -0.00014 0.00134 0.00120 -0.02640 D9 -0.00321 0.00002 -0.00001 0.00086 0.00085 -0.00236 D10 3.12825 0.00000 0.00003 0.00014 0.00017 3.12842 D11 -3.12241 0.00001 0.00012 -0.00070 -0.00058 -3.12299 D12 0.01060 -0.00002 0.00016 -0.00193 -0.00177 0.00882 D13 0.00480 0.00001 -0.00006 0.00051 0.00046 0.00526 D14 3.13781 -0.00002 -0.00001 -0.00072 -0.00074 3.13707 D15 0.00038 -0.00003 0.00013 -0.00191 -0.00178 -0.00140 D16 3.11299 -0.00002 0.00008 -0.00127 -0.00119 3.11180 D17 -3.13105 -0.00002 0.00008 -0.00119 -0.00111 -3.13216 D18 -0.01845 -0.00001 0.00004 -0.00055 -0.00051 -0.01896 D19 0.00092 0.00002 -0.00016 0.00152 0.00135 0.00228 D20 3.14155 0.00000 0.00006 -0.00052 -0.00046 3.14109 D21 -3.11173 0.00001 -0.00012 0.00089 0.00077 -3.11096 D22 0.02890 -0.00001 0.00011 -0.00115 -0.00105 0.02785 D23 0.00067 0.00001 0.00009 -0.00015 -0.00006 0.00061 D24 -3.11698 -0.00001 0.00013 -0.00077 -0.00065 -3.11763 D25 -3.13995 0.00003 -0.00013 0.00189 0.00176 -3.13820 D26 0.02559 0.00002 -0.00010 0.00127 0.00116 0.02675 D27 0.67827 0.00000 0.00000 -0.00117 -0.00117 0.67710 D28 -2.46190 -0.00002 0.00011 -0.00280 -0.00269 -2.46459 D29 -2.46433 -0.00002 0.00023 -0.00327 -0.00304 -2.46737 D30 0.67869 -0.00004 0.00034 -0.00490 -0.00456 0.67413 D31 -0.00362 -0.00002 0.00002 -0.00087 -0.00085 -0.00447 D32 -3.13662 0.00000 -0.00003 0.00037 0.00034 -3.13628 D33 3.11400 -0.00001 -0.00002 -0.00024 -0.00026 3.11374 D34 -0.01901 0.00002 -0.00006 0.00100 0.00094 -0.01807 D35 3.14142 0.00000 0.00013 -0.00087 -0.00075 3.14068 D36 0.02539 -0.00001 0.00008 -0.00087 -0.00079 0.02460 D37 -0.00154 0.00002 0.00002 0.00070 0.00072 -0.00082 D38 -3.11758 0.00002 -0.00003 0.00070 0.00068 -3.11690 D39 -3.14136 0.00001 -0.00018 0.00166 0.00148 -3.13988 D40 0.02664 0.00001 -0.00011 0.00111 0.00100 0.02764 D41 0.00161 -0.00001 -0.00008 0.00008 0.00001 0.00162 D42 -3.11357 -0.00002 -0.00001 -0.00047 -0.00048 -3.11405 D43 0.00065 -0.00002 0.00010 -0.00133 -0.00123 -0.00058 D44 -3.13020 -0.00002 -0.00001 -0.00043 -0.00044 -3.13065 D45 3.11669 -0.00001 0.00014 -0.00129 -0.00115 3.11554 D46 -0.01416 -0.00001 0.00004 -0.00040 -0.00036 -0.01452 D47 0.00023 0.00001 -0.00016 0.00116 0.00100 0.00122 D48 -3.14041 0.00000 0.00019 -0.00104 -0.00086 -3.14126 D49 3.13143 0.00000 -0.00006 0.00026 0.00020 3.13163 D50 -0.00921 -0.00001 0.00029 -0.00194 -0.00165 -0.01086 D51 -0.00017 0.00000 0.00011 -0.00039 -0.00028 -0.00045 D52 3.13033 0.00001 0.00018 -0.00077 -0.00059 3.12974 D53 3.14038 0.00002 -0.00027 0.00202 0.00174 -3.14106 D54 -0.01231 0.00002 -0.00020 0.00164 0.00143 -0.01088 D55 3.12925 0.00002 -0.00022 0.00136 0.00115 3.13040 D56 -0.01133 0.00000 0.00015 -0.00096 -0.00081 -0.01214 D57 -0.00079 -0.00001 0.00001 -0.00023 -0.00022 -0.00100 D58 3.11457 0.00000 -0.00005 0.00030 0.00024 3.11482 D59 -3.13152 0.00000 -0.00006 0.00017 0.00011 -3.13141 D60 -0.01616 0.00000 -0.00012 0.00069 0.00057 -0.01559 D61 -3.13663 0.00002 -0.00005 0.00117 0.00113 -3.13550 D62 -1.06143 0.00006 0.00005 0.00091 0.00096 -1.06046 D63 1.07159 -0.00002 -0.00001 0.00057 0.00056 1.07215 Item Value Threshold Converged? Maximum Force 0.001150 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.017266 0.001800 NO RMS Displacement 0.004282 0.001200 NO Predicted change in Energy=-8.351259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004541 0.001926 0.002044 2 6 0 -0.005603 0.009380 1.507035 3 6 0 1.192835 0.019490 2.218464 4 6 0 1.204511 0.044890 3.603335 5 6 0 0.012896 0.062868 4.331400 6 6 0 -1.185691 0.051619 3.619936 7 6 0 -1.192459 0.022718 2.232341 8 1 0 -2.139239 0.019544 1.703487 9 1 0 -2.125432 0.087703 4.158783 10 6 0 0.024076 0.089389 5.812124 11 6 0 0.967815 0.849996 6.512614 12 6 0 0.983574 0.880334 7.891511 13 6 0 0.047713 0.145328 8.619552 14 6 0 -0.898590 -0.617977 7.945605 15 6 0 -0.899222 -0.637620 6.554386 16 1 0 -1.626069 -1.256360 6.041073 17 1 0 -1.629035 -1.206103 8.482867 18 8 0 0.140748 0.237308 9.971874 19 6 0 -0.799186 -0.482502 10.739708 20 1 0 -0.561836 -0.274768 11.779820 21 1 0 -1.819105 -0.150797 10.525582 22 1 0 -0.719512 -1.557673 10.556078 23 1 0 1.706273 1.475811 8.434765 24 1 0 1.686096 1.445694 5.961566 25 1 0 2.151076 0.024164 4.130874 26 1 0 2.132538 -0.003000 1.676730 27 1 0 -0.990016 -0.245361 -0.392286 28 1 0 0.278228 0.981062 -0.391560 29 1 0 0.710177 -0.725750 -0.385477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505010 0.000000 3 C 2.519234 1.393732 0.000000 4 C 3.799072 2.420766 1.385152 0.000000 5 C 4.329820 2.824932 2.420462 1.396550 0.000000 6 C 3.806143 2.420484 2.760895 2.390270 1.393886 7 C 2.527015 1.390997 2.385337 2.761446 2.420856 8 H 2.729863 2.142686 3.371635 3.845872 3.396982 9 H 4.667335 3.395818 3.844527 3.376223 2.145427 10 C 5.810809 4.305935 3.779587 2.504827 1.481003 11 C 6.637185 5.168172 4.379509 3.027892 2.507815 12 C 7.999478 6.519092 5.741803 4.374384 3.779531 13 C 8.618859 7.114015 6.503926 5.148855 4.289085 14 C 8.017715 6.530404 6.130299 4.870086 3.789041 15 C 6.643994 5.166518 4.858880 3.687847 2.502859 16 H 6.378284 4.978505 4.917962 3.955756 2.711005 17 H 8.719098 7.264652 6.979095 5.779603 4.641218 18 O 9.973666 8.469171 7.827496 6.459637 5.644618 19 C 10.777920 9.279762 8.765372 7.431068 6.482539 20 H 11.794199 10.291756 9.725481 8.371206 7.478186 21 H 10.679926 9.200469 8.837929 7.556326 6.462953 22 H 10.692575 9.211433 8.698294 7.389907 6.473731 23 H 8.729834 7.285217 6.405223 5.063795 4.658491 24 H 6.360709 4.976714 4.035861 2.784857 2.714636 25 H 4.657727 3.396471 2.139055 1.083842 2.147912 26 H 2.715088 2.144900 1.084907 2.139003 3.397720 27 H 1.089866 2.154387 3.413356 4.567842 4.838806 28 H 1.092515 2.151602 2.928029 4.206376 4.818697 29 H 1.091104 2.152756 2.751155 4.092538 4.832913 6 7 8 9 10 6 C 0.000000 7 C 1.387912 0.000000 8 H 2.140807 1.084476 0.000000 9 H 1.083869 2.141458 2.456281 0.000000 10 C 2.504127 3.781435 4.643889 2.711812 0.000000 11 C 3.693587 4.865379 5.785425 3.961034 1.399948 12 C 4.861978 6.123465 6.984594 4.922137 2.422825 13 C 5.150362 6.507651 7.254690 4.962291 2.808084 14 C 4.386593 5.756582 6.396067 4.042665 2.429695 15 C 3.027889 4.382021 5.049824 2.787220 1.389954 16 H 2.786871 4.041101 4.550376 2.366196 2.141597 17 H 5.042472 6.385114 6.908148 4.540709 3.397638 18 O 6.491613 7.856453 8.579742 6.240991 4.164014 19 C 7.150233 8.531425 9.148830 6.737406 5.028509 20 H 8.190204 9.572907 10.203299 7.788223 6.007437 21 H 6.937589 8.318692 8.829544 6.378624 5.066724 22 H 7.135630 8.485630 9.103384 6.753462 5.076498 23 H 5.794339 6.998871 7.887888 5.907015 3.410308 24 H 3.959020 4.921184 5.899010 4.429662 2.150397 25 H 3.375771 3.844952 4.929405 4.277071 2.712008 26 H 3.845735 3.371198 4.271921 4.929415 4.642805 27 H 4.027953 2.646038 2.404819 4.702375 6.295645 28 H 4.370243 3.156929 3.340343 5.223150 6.272589 29 H 4.499105 3.321626 3.610874 5.417812 6.288517 11 12 13 14 15 11 C 0.000000 12 C 1.379320 0.000000 13 C 2.404647 1.395032 0.000000 14 C 2.773423 2.406326 1.390082 0.000000 15 C 2.387587 2.763514 2.403041 1.391358 0.000000 16 H 3.374511 3.847054 3.378584 2.136353 1.083807 17 H 3.853968 3.395387 2.157901 1.080784 2.138888 18 O 3.609141 2.334898 1.358636 2.432591 3.677807 19 C 4.771390 3.625987 2.367799 2.799151 4.189391 20 H 5.598963 4.340680 3.245817 3.864247 5.248872 21 H 4.987225 3.982031 2.684334 2.778828 4.105311 22 H 4.999354 3.993032 2.690536 2.780228 4.110029 23 H 2.152122 1.082595 2.134280 3.377652 3.845910 24 H 1.083715 2.130224 3.382327 3.856909 3.372759 25 H 2.784743 4.029699 4.958532 4.925949 3.951669 26 H 5.046777 6.381528 7.250605 6.990331 5.778048 27 H 7.260204 8.589734 9.079798 8.346713 6.958330 28 H 6.939765 8.313659 9.052719 8.570306 7.228602 29 H 7.080467 8.435803 9.071283 8.485674 7.124579 16 17 18 19 20 16 H 0.000000 17 H 2.442313 0.000000 18 O 4.561127 2.726300 0.000000 19 C 4.833194 2.511092 1.411088 0.000000 20 H 5.918559 3.588342 2.006120 1.086886 0.000000 21 H 4.622808 2.307050 2.073220 1.093669 1.780227 22 H 4.614965 2.291078 2.074439 1.093646 1.779958 23 H 4.929404 4.280100 2.519417 3.927477 4.404343 24 H 4.275261 4.937518 4.464400 5.720595 6.470338 25 H 4.422152 5.894289 6.180949 7.255167 8.121307 26 H 5.894534 7.868952 8.534307 9.537427 10.459730 27 H 6.543301 8.949844 10.436829 11.136155 12.179670 28 H 7.071858 9.336852 10.390998 11.278651 12.264800 29 H 6.858581 9.184235 10.417602 11.229741 12.239929 21 22 23 24 25 21 H 0.000000 22 H 1.785870 0.000000 23 H 4.409723 4.425656 0.000000 24 H 5.972057 5.993055 2.473465 0.000000 25 H 7.528960 7.212887 4.563837 2.363977 0.000000 26 H 9.692240 9.454842 6.931062 4.545090 2.454365 27 H 10.949711 11.030050 9.388782 7.098779 5.513445 28 H 11.174252 11.282351 8.954781 6.523817 4.987547 29 H 11.215126 11.065881 9.145258 6.778830 4.799582 26 27 28 29 26 H 0.000000 27 H 3.753653 0.000000 28 H 2.946976 1.764244 0.000000 29 H 2.607331 1.766770 1.760632 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] Deg. of freedom 81 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 5.482605 -0.157407 0.034280 2 6 0 3.978552 -0.104033 0.028959 3 6 0 3.306684 1.042710 0.448557 4 6 0 1.923293 1.110254 0.430862 5 6 0 1.157048 0.029361 -0.010602 6 6 0 1.828934 -1.117928 -0.429190 7 6 0 3.215169 -1.182235 -0.406476 8 1 0 3.712841 -2.085317 -0.742413 9 1 0 1.260197 -1.963742 -0.797848 10 6 0 -0.322144 0.100136 -0.029393 11 6 0 -0.983104 1.276707 -0.401772 12 6 0 -2.360338 1.349621 -0.422629 13 6 0 -3.126525 0.238621 -0.069431 14 6 0 -2.492206 -0.940394 0.304589 15 6 0 -1.102047 -0.995792 0.320843 16 1 0 -0.619527 -1.912821 0.638441 17 1 0 -3.059420 -1.813760 0.593717 18 8 0 -4.474005 0.404764 -0.120294 19 6 0 -5.279928 -0.703245 0.217309 20 1 0 -6.309406 -0.371788 0.109458 21 1 0 -5.095489 -1.544223 -0.457118 22 1 0 -5.105659 -1.019057 1.249759 23 1 0 -2.873173 2.255500 -0.719940 24 1 0 -0.402425 2.140947 -0.702337 25 1 0 1.426664 2.004557 0.789045 26 1 0 3.878454 1.893243 0.804501 27 1 0 5.841883 -1.179144 -0.087291 28 1 0 5.895975 0.442611 -0.779780 29 1 0 5.885156 0.236634 0.968728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5927981 0.2385028 0.2229937 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 883.6717402827 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.48D-06 NBF= 489 NBsUse= 486 1.00D-06 EigRej= 9.82D-07 NBFU= 486 Initial guess from the checkpoint file: "/scratch/webmo-13362/124464/Gau-5158.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 -0.000033 -0.000012 Ang= -0.01 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(RM062X) = -617.055178385 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0039 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 -0.000101913 -0.000061002 0.000011113 2 6 0.000047267 -0.000031192 0.000059210 3 6 -0.000021105 -0.000030941 -0.000022363 4 6 -0.000019141 0.000070115 0.000023025 5 6 0.000060339 -0.000122573 0.000065768 6 6 -0.000013197 0.000017278 -0.000009446 7 6 -0.000035495 0.000052545 -0.000032622 8 1 -0.000005634 -0.000008360 0.000017956 9 1 0.000016434 0.000018210 -0.000051192 10 6 0.000312044 0.000316857 -0.000108461 11 6 -0.000167358 -0.000144250 -0.000431947 12 6 0.000020738 0.000114939 0.000363115 13 6 0.000149668 -0.000068256 0.000171304 14 6 -0.000104260 -0.000103031 -0.000257000 15 6 -0.000180141 -0.000089343 0.000340967 16 1 0.000033313 0.000019409 0.000037772 17 1 0.000002094 0.000014813 -0.000023029 18 8 0.000032734 -0.000061082 -0.000124202 19 6 -0.000008532 0.000156047 -0.000046942 20 1 -0.000027029 -0.000042315 0.000024352 21 1 -0.000020925 -0.000054307 0.000072465 22 1 0.000037956 0.000057138 0.000010128 23 1 -0.000021711 -0.000050898 -0.000053136 24 1 0.000003921 -0.000008711 -0.000000105 25 1 -0.000017048 -0.000002005 -0.000018047 26 1 -0.000011064 -0.000010907 0.000004242 27 1 0.000037804 0.000039673 0.000008342 28 1 -0.000040373 0.000019616 0.000002446 29 1 0.000040614 -0.000007467 -0.000033714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431947 RMS 0.000109012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312500 RMS 0.000055227 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.53D-06 DEPred=-8.35D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 6.7957D-01 4.3231D-02 Trust test= 1.02D+00 RLast= 1.44D-02 DXMaxT set to 4.04D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00635 0.01004 0.01576 0.01593 0.01794 Eigenvalues --- 0.01851 0.02113 0.02150 0.02179 0.02198 Eigenvalues --- 0.02203 0.02206 0.02211 0.02220 0.02226 Eigenvalues --- 0.02230 0.02240 0.02245 0.02249 0.02260 Eigenvalues --- 0.02285 0.02567 0.07086 0.07209 0.10170 Eigenvalues --- 0.10781 0.13039 0.15994 0.15994 0.15995 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16101 0.17336 Eigenvalues --- 0.21886 0.22003 0.22947 0.22978 0.23706 Eigenvalues --- 0.24086 0.24131 0.24998 0.25000 0.25380 Eigenvalues --- 0.31644 0.32777 0.34373 0.34493 0.34524 Eigenvalues --- 0.34633 0.34774 0.35025 0.35109 0.35165 Eigenvalues --- 0.35430 0.35539 0.35662 0.35664 0.35682 Eigenvalues --- 0.35742 0.35870 0.37554 0.42662 0.42761 Eigenvalues --- 0.42853 0.42995 0.45328 0.46603 0.46693 Eigenvalues --- 0.46749 0.47410 0.48146 0.48424 0.48800 Eigenvalues --- 0.60516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.51523964D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02644 -0.01575 -0.01068 Iteration 1 RMS(Cart)= 0.00119626 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84406 0.00001 0.00001 0.00006 0.00007 2.84413 R2 2.05955 -0.00005 0.00000 -0.00015 -0.00014 2.05940 R3 2.06455 0.00001 -0.00002 -0.00002 -0.00004 2.06452 R4 2.06189 0.00005 0.00001 0.00017 0.00018 2.06207 R5 2.63377 -0.00002 0.00000 -0.00005 -0.00005 2.63372 R6 2.62860 -0.00002 0.00001 -0.00003 -0.00003 2.62858 R7 2.61756 0.00001 0.00000 0.00000 0.00000 2.61756 R8 2.05018 -0.00001 0.00000 -0.00002 -0.00002 2.05016 R9 2.63910 -0.00003 0.00001 -0.00004 -0.00004 2.63906 R10 2.04816 -0.00002 0.00000 -0.00007 -0.00008 2.04809 R11 2.63406 0.00004 0.00000 0.00010 0.00010 2.63416 R12 2.79869 -0.00003 0.00001 -0.00005 -0.00004 2.79865 R13 2.62277 -0.00002 -0.00002 -0.00011 -0.00013 2.62264 R14 2.04822 -0.00004 0.00000 -0.00013 -0.00013 2.04808 R15 2.04936 -0.00001 0.00000 -0.00002 -0.00002 2.04935 R16 2.64552 -0.00025 -0.00006 -0.00079 -0.00085 2.64467 R17 2.62663 0.00027 0.00007 0.00084 0.00092 2.62755 R18 2.60654 0.00031 0.00006 0.00087 0.00093 2.60746 R19 2.04792 0.00000 0.00000 -0.00003 -0.00003 2.04789 R20 2.63623 0.00002 -0.00009 -0.00026 -0.00035 2.63588 R21 2.04581 -0.00007 0.00000 -0.00020 -0.00019 2.04561 R22 2.62687 0.00014 0.00006 0.00049 0.00055 2.62742 R23 2.56745 -0.00007 0.00003 -0.00008 -0.00005 2.56740 R24 2.62929 -0.00018 -0.00007 -0.00067 -0.00074 2.62855 R25 2.04239 -0.00002 0.00000 -0.00004 -0.00004 2.04235 R26 2.04810 -0.00005 0.00000 -0.00016 -0.00016 2.04793 R27 2.66657 0.00001 -0.00001 -0.00004 -0.00005 2.66652 R28 2.05392 0.00001 0.00000 0.00002 0.00002 2.05393 R29 2.06674 0.00000 -0.00001 -0.00002 -0.00003 2.06671 R30 2.06669 -0.00005 -0.00001 -0.00018 -0.00019 2.06650 A1 1.94153 0.00002 0.00000 0.00010 0.00009 1.94162 A2 1.93479 -0.00003 0.00003 -0.00019 -0.00016 1.93464 A3 1.93791 0.00004 -0.00002 0.00027 0.00025 1.93816 A4 1.88287 -0.00003 0.00001 -0.00033 -0.00032 1.88255 A5 1.88859 0.00001 -0.00003 0.00013 0.00009 1.88869 A6 1.87571 0.00000 0.00001 0.00001 0.00003 1.87573 A7 2.10583 0.00004 0.00000 0.00017 0.00017 2.10600 A8 2.12007 -0.00005 0.00000 -0.00019 -0.00018 2.11989 A9 2.05720 0.00001 -0.00001 0.00001 0.00000 2.05720 A10 2.11499 0.00000 0.00000 0.00000 0.00000 2.11499 A11 2.08260 0.00000 0.00000 0.00003 0.00003 2.08264 A12 2.08554 0.00000 0.00000 -0.00003 -0.00004 2.08551 A13 2.11095 0.00001 0.00000 0.00004 0.00004 2.11099 A14 2.08707 -0.00001 -0.00001 -0.00009 -0.00009 2.08698 A15 2.08482 0.00000 0.00001 0.00004 0.00004 2.08486 A16 2.05726 -0.00003 0.00000 -0.00012 -0.00012 2.05714 A17 2.11183 -0.00001 0.00002 0.00000 0.00002 2.11185 A18 2.11409 0.00004 -0.00002 0.00012 0.00010 2.11419 A19 2.11141 0.00002 0.00000 0.00010 0.00010 2.11151 A20 2.08463 0.00003 0.00000 0.00018 0.00018 2.08481 A21 2.08691 -0.00005 0.00001 -0.00029 -0.00028 2.08663 A22 2.11455 -0.00001 0.00001 -0.00004 -0.00003 2.11452 A23 2.08357 0.00002 -0.00002 0.00006 0.00004 2.08361 A24 2.08503 -0.00001 0.00001 -0.00002 -0.00001 2.08501 A25 2.11191 0.00000 0.00004 0.00016 0.00020 2.11211 A26 2.11711 0.00003 -0.00004 -0.00001 -0.00005 2.11706 A27 2.05417 -0.00003 0.00000 -0.00015 -0.00015 2.05402 A28 2.11749 0.00000 0.00001 0.00005 0.00006 2.11756 A29 2.08406 0.00000 0.00005 0.00016 0.00021 2.08427 A30 2.08135 0.00000 -0.00006 -0.00021 -0.00027 2.08108 A31 2.09725 0.00000 -0.00001 -0.00003 -0.00004 2.09721 A32 2.11926 -0.00001 -0.00008 -0.00039 -0.00047 2.11879 A33 2.06662 0.00002 0.00009 0.00042 0.00052 2.06714 A34 2.08630 -0.00004 0.00001 -0.00004 -0.00003 2.08627 A35 2.02400 -0.00006 0.00001 -0.00014 -0.00014 2.02387 A36 2.17288 0.00010 -0.00002 0.00018 0.00017 2.17305 A37 2.08615 0.00000 0.00000 -0.00004 -0.00004 2.08611 A38 2.11517 0.00002 -0.00006 -0.00010 -0.00016 2.11501 A39 2.08181 -0.00002 0.00006 0.00015 0.00020 2.08202 A40 2.12502 0.00007 -0.00001 0.00021 0.00020 2.12521 A41 2.08422 -0.00002 -0.00003 -0.00015 -0.00019 2.08404 A42 2.07366 -0.00005 0.00005 -0.00007 -0.00002 2.07364 A43 2.05045 0.00012 0.00004 0.00040 0.00044 2.05088 A44 1.85227 0.00007 -0.00003 0.00036 0.00033 1.85260 A45 1.93900 0.00016 -0.00009 0.00080 0.00071 1.93970 A46 1.94078 -0.00009 0.00006 -0.00050 -0.00044 1.94034 A47 1.91033 -0.00006 0.00003 -0.00017 -0.00014 1.91018 A48 1.90993 -0.00005 0.00001 -0.00041 -0.00040 1.90953 A49 1.91053 -0.00003 0.00002 -0.00008 -0.00006 1.91047 D1 2.90316 0.00002 -0.00018 -0.00183 -0.00201 2.90115 D2 -0.25214 0.00001 -0.00010 -0.00275 -0.00286 -0.25499 D3 -1.28494 -0.00002 -0.00014 -0.00231 -0.00246 -1.28740 D4 1.84294 -0.00004 -0.00007 -0.00323 -0.00330 1.83964 D5 0.79874 -0.00002 -0.00012 -0.00225 -0.00237 0.79638 D6 -2.35656 -0.00004 -0.00004 -0.00316 -0.00321 -2.35977 D7 3.12601 -0.00002 0.00010 -0.00062 -0.00052 3.12549 D8 -0.02640 -0.00001 0.00007 -0.00040 -0.00033 -0.02673 D9 -0.00236 0.00000 0.00003 0.00027 0.00030 -0.00207 D10 3.12842 0.00001 0.00000 0.00049 0.00048 3.12890 D11 -3.12299 0.00001 -0.00005 0.00044 0.00039 -3.12260 D12 0.00882 0.00001 -0.00009 0.00047 0.00038 0.00920 D13 0.00526 -0.00001 0.00003 -0.00045 -0.00043 0.00483 D14 3.13707 0.00000 -0.00002 -0.00043 -0.00044 3.13663 D15 -0.00140 0.00001 -0.00008 0.00045 0.00037 -0.00103 D16 3.11180 0.00000 -0.00005 0.00005 0.00000 3.11180 D17 -3.13216 0.00001 -0.00005 0.00023 0.00018 -3.13198 D18 -0.01896 0.00000 -0.00002 -0.00016 -0.00019 -0.01915 D19 0.00228 -0.00002 0.00008 -0.00097 -0.00089 0.00139 D20 3.14109 0.00000 -0.00003 0.00007 0.00004 3.14113 D21 -3.11096 -0.00001 0.00005 -0.00057 -0.00052 -3.11147 D22 0.02785 0.00001 -0.00006 0.00047 0.00041 0.02826 D23 0.00061 0.00001 -0.00003 0.00078 0.00076 0.00137 D24 -3.11763 0.00002 -0.00005 0.00094 0.00089 -3.11674 D25 -3.13820 -0.00001 0.00008 -0.00025 -0.00017 -3.13837 D26 0.02675 0.00000 0.00006 -0.00010 -0.00004 0.02671 D27 0.67710 -0.00002 -0.00003 -0.00152 -0.00155 0.67555 D28 -2.46459 -0.00001 -0.00010 -0.00089 -0.00099 -2.46558 D29 -2.46737 0.00000 -0.00014 -0.00045 -0.00059 -2.46796 D30 0.67413 0.00002 -0.00021 0.00018 -0.00003 0.67410 D31 -0.00447 0.00000 -0.00003 -0.00008 -0.00010 -0.00458 D32 -3.13628 0.00000 0.00002 -0.00011 -0.00009 -3.13637 D33 3.11374 0.00000 0.00000 -0.00023 -0.00023 3.11351 D34 -0.01807 -0.00001 0.00004 -0.00026 -0.00022 -0.01829 D35 3.14068 0.00002 -0.00005 0.00079 0.00073 3.14141 D36 0.02460 0.00001 -0.00004 0.00056 0.00052 0.02512 D37 -0.00082 0.00000 0.00001 0.00018 0.00019 -0.00063 D38 -3.11690 0.00000 0.00003 -0.00005 -0.00002 -3.11693 D39 -3.13988 -0.00002 0.00009 -0.00098 -0.00089 -3.14077 D40 0.02764 -0.00001 0.00006 -0.00046 -0.00040 0.02724 D41 0.00162 -0.00001 0.00002 -0.00037 -0.00035 0.00127 D42 -3.11405 0.00000 -0.00001 0.00015 0.00014 -3.11391 D43 -0.00058 0.00001 -0.00006 0.00033 0.00027 -0.00031 D44 -3.13065 0.00000 -0.00001 -0.00019 -0.00020 -3.13085 D45 3.11554 0.00002 -0.00007 0.00056 0.00049 3.11603 D46 -0.01452 0.00000 -0.00002 0.00003 0.00001 -0.01451 D47 0.00122 -0.00002 0.00007 -0.00065 -0.00058 0.00064 D48 -3.14126 0.00002 -0.00007 0.00091 0.00084 -3.14042 D49 3.13163 0.00000 0.00002 -0.00015 -0.00013 3.13150 D50 -0.01086 0.00004 -0.00012 0.00142 0.00129 -0.00956 D51 -0.00045 0.00001 -0.00004 0.00046 0.00043 -0.00002 D52 3.12974 0.00002 -0.00006 0.00073 0.00067 3.13041 D53 -3.14106 -0.00003 0.00012 -0.00124 -0.00112 3.14100 D54 -0.01088 -0.00003 0.00009 -0.00098 -0.00088 -0.01176 D55 3.13040 -0.00005 0.00009 -0.00199 -0.00190 3.12849 D56 -0.01214 0.00000 -0.00006 -0.00034 -0.00040 -0.01254 D57 -0.00100 0.00000 -0.00001 0.00005 0.00004 -0.00096 D58 3.11482 -0.00001 0.00002 -0.00047 -0.00045 3.11437 D59 -3.13141 0.00000 0.00002 -0.00021 -0.00019 -3.13160 D60 -0.01559 -0.00002 0.00005 -0.00073 -0.00068 -0.01627 D61 -3.13550 -0.00004 0.00004 -0.00017 -0.00012 -3.13563 D62 -1.06046 0.00002 0.00001 0.00027 0.00028 -1.06018 D63 1.07215 0.00003 0.00002 0.00038 0.00040 1.07255 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.006174 0.001800 NO RMS Displacement 0.001196 0.001200 YES Predicted change in Energy=-1.091924D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004615 0.001990 0.001856 2 6 0 -0.005471 0.009053 1.506888 3 6 0 1.192916 0.019882 2.218344 4 6 0 1.204539 0.045545 3.603210 5 6 0 0.012937 0.062631 4.331285 6 6 0 -1.185610 0.051312 3.619655 7 6 0 -1.192349 0.022308 2.232132 8 1 0 -2.139118 0.018998 1.703277 9 1 0 -2.125450 0.087544 4.158182 10 6 0 0.024092 0.089482 5.811981 11 6 0 0.967907 0.849290 6.512340 12 6 0 0.984043 0.879154 7.891733 13 6 0 0.048457 0.143998 8.619623 14 6 0 -0.898649 -0.618623 7.945429 15 6 0 -0.899648 -0.637536 6.554590 16 1 0 -1.626638 -1.255899 6.041208 17 1 0 -1.629315 -1.206383 8.482750 18 8 0 0.141320 0.236378 9.971903 19 6 0 -0.799578 -0.481499 10.740317 20 1 0 -0.561983 -0.273733 11.780376 21 1 0 -1.819307 -0.149131 10.526391 22 1 0 -0.720915 -1.556763 10.557406 23 1 0 1.707317 1.474180 8.434513 24 1 0 1.686457 1.444894 5.961572 25 1 0 2.151113 0.025377 4.130672 26 1 0 2.132660 -0.002070 1.676676 27 1 0 -0.989355 -0.247896 -0.392459 28 1 0 0.274961 0.982173 -0.391370 29 1 0 0.712304 -0.723347 -0.386248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505049 0.000000 3 C 2.519369 1.393707 0.000000 4 C 3.799171 2.420748 1.385152 0.000000 5 C 4.329888 2.824964 2.420474 1.396531 0.000000 6 C 3.806001 2.420392 2.760806 2.390213 1.393937 7 C 2.526906 1.390983 2.385307 2.761425 2.420905 8 H 2.729692 2.142688 3.371609 3.845841 3.397009 9 H 4.666937 3.395560 3.844360 3.376178 2.145526 10 C 5.810854 4.305945 3.779579 2.504806 1.480982 11 C 6.637026 5.167980 4.379149 3.027382 2.507549 12 C 7.999813 6.519391 5.741891 4.374351 3.779755 13 C 8.619100 7.114219 6.503965 5.148846 4.289257 14 C 8.017780 6.530433 6.130402 4.870255 3.789081 15 C 6.644426 5.166907 4.859429 3.688475 2.503225 16 H 6.378637 4.978789 4.918515 3.956406 2.711193 17 H 8.719253 7.264765 6.979362 5.779962 4.641342 18 O 9.973869 8.469339 7.827541 6.459652 5.644754 19 C 10.778695 9.280488 8.766153 7.431861 6.483206 20 H 11.794923 10.292435 9.726167 8.371892 7.478812 21 H 10.680907 9.201438 8.838874 7.557247 6.463846 22 H 10.694037 9.212790 8.699914 7.391590 6.474995 23 H 8.729705 7.285068 6.404713 5.063129 4.658312 24 H 6.360810 4.976793 4.035591 2.784294 2.714619 25 H 4.657771 3.396375 2.138964 1.083801 2.147890 26 H 2.715323 2.144891 1.084898 2.138974 3.397699 27 H 1.089789 2.154430 3.413254 4.567783 4.838881 28 H 1.092496 2.151508 2.929036 4.206906 4.818472 29 H 1.091198 2.153039 2.750868 4.092586 4.833424 6 7 8 9 10 6 C 0.000000 7 C 1.387842 0.000000 8 H 2.140730 1.084467 0.000000 9 H 1.083800 2.141168 2.455900 0.000000 10 C 2.504223 3.781475 4.643909 2.712118 0.000000 11 C 3.693513 4.865263 5.785333 3.961209 1.399499 12 C 4.862445 6.123883 6.985055 4.922905 2.422902 13 C 5.150844 6.508029 7.255133 4.963216 2.808277 14 C 4.386739 5.756632 6.396076 4.043136 2.429910 15 C 3.028223 4.382318 5.050006 2.787670 1.390439 16 H 2.786974 4.041222 4.550345 2.366313 2.141846 17 H 5.042655 6.385205 6.908163 4.541177 3.397945 18 O 6.491999 7.856752 8.580083 6.241774 4.164165 19 C 7.150996 8.532133 9.149479 6.738416 5.029210 20 H 8.190967 9.573607 10.203968 7.789274 6.008090 21 H 6.938642 8.319687 8.830509 6.379955 5.067615 22 H 7.136823 8.486807 9.104390 6.754741 5.077816 23 H 5.794518 6.998965 7.888102 5.907611 3.410030 24 H 3.959219 4.921381 5.899261 4.430039 2.150110 25 H 3.375727 3.844893 4.929337 4.277103 2.712033 26 H 3.845638 3.371173 4.271912 4.929239 4.642756 27 H 4.028039 2.646260 2.405263 4.702293 6.295710 28 H 4.368992 3.155488 3.338117 5.221183 6.272271 29 H 4.499937 3.322592 3.612173 5.418693 6.289067 11 12 13 14 15 11 C 0.000000 12 C 1.379810 0.000000 13 C 2.404884 1.394848 0.000000 14 C 2.773543 2.406397 1.390373 0.000000 15 C 2.387508 2.763438 2.402927 1.390968 0.000000 16 H 3.374233 3.846888 3.378443 2.135918 1.083720 17 H 3.854072 3.395351 2.158051 1.080764 2.138645 18 O 3.609360 2.334620 1.358609 2.432932 3.677685 19 C 4.771875 3.625895 2.368070 2.800003 4.189829 20 H 5.599459 4.340610 3.246151 3.865115 5.249305 21 H 4.987786 3.982156 2.685188 2.780180 4.106034 22 H 5.000376 3.993293 2.690636 2.781028 4.110895 23 H 2.152199 1.082493 2.134354 3.377881 3.845740 24 H 1.083699 2.130485 3.382397 3.857015 3.372851 25 H 2.784089 4.029462 4.958418 4.926272 3.952464 26 H 5.046297 6.381442 7.250500 6.990439 5.778646 27 H 7.260230 8.590248 9.080102 8.346618 6.958545 28 H 6.939672 8.314036 9.052725 8.569838 7.228383 29 H 7.080186 8.436043 9.071862 8.486635 7.126078 16 17 18 19 20 16 H 0.000000 17 H 2.442046 0.000000 18 O 4.561023 2.726588 0.000000 19 C 4.833772 2.512077 1.411062 0.000000 20 H 5.919138 3.589341 2.006346 1.086895 0.000000 21 H 4.623735 2.308755 2.073676 1.093654 1.780131 22 H 4.615940 2.291758 2.074034 1.093544 1.779630 23 H 4.929147 4.280287 2.519537 3.927586 4.404511 24 H 4.275187 4.937606 4.464383 5.720819 6.470521 25 H 4.423033 5.894867 6.180920 7.256095 8.122089 26 H 5.895214 7.869274 8.534230 9.538211 10.460385 27 H 6.543261 8.949725 10.437094 11.136843 12.180362 28 H 7.071287 9.336276 10.390933 11.278804 12.264957 29 H 6.860499 9.185621 10.418176 11.231417 12.241433 21 22 23 24 25 21 H 0.000000 22 H 1.785737 0.000000 23 H 4.410008 4.426014 0.000000 24 H 5.972342 5.993920 2.473203 0.000000 25 H 7.529934 7.214889 4.562788 2.362864 0.000000 26 H 9.693149 9.456602 6.930266 4.544572 2.454219 27 H 10.950792 11.031080 9.388983 7.099240 5.513250 28 H 11.174225 11.283335 8.954882 6.524285 4.988413 29 H 11.217151 11.068525 9.144670 6.778278 4.799305 26 27 28 29 26 H 0.000000 27 H 3.753495 0.000000 28 H 2.948998 1.763964 0.000000 29 H 2.606397 1.766843 1.760709 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] Deg. of freedom 81 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 5.482759 -0.157480 0.034264 2 6 0 3.978667 -0.104047 0.029302 3 6 0 3.306766 1.042995 0.447946 4 6 0 1.923381 1.110586 0.429910 5 6 0 1.157133 0.029302 -0.010531 6 6 0 1.829198 -1.118070 -0.428775 7 6 0 3.215359 -1.182385 -0.405877 8 1 0 3.713043 -2.085576 -0.741477 9 1 0 1.260793 -1.964006 -0.797460 10 6 0 -0.322027 0.100174 -0.029720 11 6 0 -0.982841 1.276453 -0.401595 12 6 0 -2.360562 1.349569 -0.421952 13 6 0 -3.126613 0.238843 -0.068323 14 6 0 -2.492088 -0.940613 0.305039 15 6 0 -1.102314 -0.996084 0.320555 16 1 0 -0.619743 -1.913051 0.637958 17 1 0 -3.059381 -1.813991 0.593899 18 8 0 -4.474048 0.404962 -0.119718 19 6 0 -5.280581 -0.703164 0.215926 20 1 0 -6.309992 -0.371485 0.108019 21 1 0 -5.096303 -1.543859 -0.458873 22 1 0 -5.107113 -1.019718 1.248176 23 1 0 -2.872892 2.255749 -0.718845 24 1 0 -0.402416 2.140856 -0.702125 25 1 0 1.426824 2.005170 0.787370 26 1 0 3.878465 1.893830 0.803255 27 1 0 5.842018 -1.179485 -0.084393 28 1 0 5.895698 0.439776 -0.782018 29 1 0 5.885949 0.239617 0.967250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5930357 0.2384853 0.2229691 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 883.6533499429 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.48D-06 NBF= 489 NBsUse= 486 1.00D-06 EigRej= 9.80D-07 NBFU= 486 Initial guess from the checkpoint file: "/scratch/webmo-13362/124464/Gau-5158.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000003 0.000003 Ang= 0.01 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(RM062X) = -617.055179533 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0039 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 -0.000013403 -0.000083639 0.000014466 2 6 0.000047075 0.000001261 0.000002942 3 6 -0.000022744 -0.000025254 -0.000040125 4 6 -0.000026146 0.000001560 0.000023388 5 6 0.000011528 -0.000011213 0.000037074 6 6 0.000008018 -0.000003409 0.000023933 7 6 -0.000026842 0.000037833 -0.000046702 8 1 -0.000009661 -0.000009397 0.000012827 9 1 -0.000012645 0.000003484 -0.000000645 10 6 0.000009630 0.000030883 -0.000031901 11 6 -0.000013002 -0.000040523 -0.000002315 12 6 0.000045767 0.000036352 -0.000055757 13 6 -0.000016532 0.000029859 0.000131122 14 6 0.000022915 0.000004281 0.000015678 15 6 0.000020999 0.000005346 -0.000003121 16 1 -0.000013384 -0.000002868 0.000001794 17 1 -0.000010196 -0.000005124 -0.000010107 18 8 0.000022246 -0.000041003 -0.000058980 19 6 0.000021512 0.000059145 -0.000048385 20 1 -0.000002031 -0.000001223 0.000007158 21 1 -0.000002245 -0.000005795 0.000014543 22 1 0.000004200 -0.000023101 0.000007245 23 1 -0.000009898 -0.000017308 0.000013651 24 1 0.000003559 0.000003449 -0.000008025 25 1 0.000003127 -0.000003967 -0.000001032 26 1 -0.000007898 -0.000013870 -0.000000715 27 1 -0.000009386 0.000005470 0.000004854 28 1 -0.000017476 0.000035480 -0.000005060 29 1 -0.000007087 0.000033293 0.000002196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131122 RMS 0.000027940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085404 RMS 0.000014810 Search for a local minimum. Step number 5 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.15D-06 DEPred=-1.09D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-03 DXNew= 6.7957D-01 2.5386D-02 Trust test= 1.05D+00 RLast= 8.46D-03 DXMaxT set to 4.04D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00502 0.01010 0.01562 0.01592 0.01791 Eigenvalues --- 0.01851 0.02112 0.02159 0.02189 0.02199 Eigenvalues --- 0.02203 0.02207 0.02214 0.02219 0.02226 Eigenvalues --- 0.02235 0.02240 0.02243 0.02254 0.02265 Eigenvalues --- 0.02272 0.02639 0.07013 0.07202 0.10158 Eigenvalues --- 0.10796 0.13841 0.15796 0.15994 0.15995 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16058 0.16208 0.17121 Eigenvalues --- 0.21831 0.22000 0.22871 0.22993 0.23352 Eigenvalues --- 0.24052 0.24094 0.24884 0.25000 0.25371 Eigenvalues --- 0.31659 0.33830 0.34408 0.34508 0.34560 Eigenvalues --- 0.34612 0.34886 0.35108 0.35167 0.35428 Eigenvalues --- 0.35533 0.35612 0.35664 0.35672 0.35685 Eigenvalues --- 0.35839 0.36362 0.38724 0.42210 0.42765 Eigenvalues --- 0.42870 0.42982 0.45382 0.46544 0.46636 Eigenvalues --- 0.46796 0.47446 0.48235 0.48502 0.48957 Eigenvalues --- 0.60742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-7.48249400D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12050 -0.10600 -0.02454 0.01003 Iteration 1 RMS(Cart)= 0.00084203 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84413 -0.00002 0.00001 -0.00005 -0.00004 2.84409 R2 2.05940 0.00000 -0.00002 -0.00001 -0.00003 2.05937 R3 2.06452 0.00003 -0.00001 0.00009 0.00009 2.06461 R4 2.06207 -0.00002 0.00003 -0.00007 -0.00004 2.06202 R5 2.63372 -0.00002 -0.00001 -0.00006 -0.00006 2.63366 R6 2.62858 0.00001 -0.00001 0.00003 0.00002 2.62860 R7 2.61756 0.00003 0.00000 0.00006 0.00005 2.61761 R8 2.05016 0.00000 0.00000 -0.00001 -0.00001 2.05015 R9 2.63906 -0.00001 0.00000 -0.00003 -0.00004 2.63903 R10 2.04809 0.00001 -0.00001 0.00001 0.00000 2.04809 R11 2.63416 0.00001 0.00001 0.00003 0.00004 2.63420 R12 2.79865 -0.00003 -0.00001 -0.00009 -0.00010 2.79855 R13 2.62264 0.00003 -0.00002 0.00005 0.00003 2.62267 R14 2.04808 0.00001 -0.00002 0.00002 0.00000 2.04809 R15 2.04935 0.00000 0.00000 0.00000 -0.00001 2.04934 R16 2.64467 -0.00001 -0.00010 -0.00009 -0.00020 2.64447 R17 2.62755 -0.00001 0.00013 0.00003 0.00016 2.62770 R18 2.60746 0.00001 0.00012 0.00009 0.00021 2.60767 R19 2.04789 0.00001 0.00000 0.00001 0.00001 2.04790 R20 2.63588 0.00004 -0.00004 0.00002 -0.00001 2.63587 R21 2.04561 -0.00001 -0.00003 -0.00003 -0.00006 2.04555 R22 2.62742 0.00000 0.00004 0.00009 0.00014 2.62756 R23 2.56740 -0.00009 -0.00004 -0.00011 -0.00016 2.56724 R24 2.62855 0.00000 -0.00010 -0.00007 -0.00016 2.62839 R25 2.04235 0.00001 0.00001 0.00000 0.00001 2.04236 R26 2.04793 0.00001 -0.00003 0.00003 0.00001 2.04794 R27 2.66652 -0.00001 -0.00003 -0.00003 -0.00005 2.66647 R28 2.05393 0.00000 0.00000 0.00001 0.00001 2.05395 R29 2.06671 0.00000 0.00000 0.00001 0.00000 2.06671 R30 2.06650 0.00002 -0.00003 0.00007 0.00004 2.06654 A1 1.94162 0.00000 0.00002 0.00000 0.00001 1.94164 A2 1.93464 -0.00002 -0.00003 -0.00017 -0.00020 1.93444 A3 1.93816 0.00002 0.00004 0.00014 0.00018 1.93835 A4 1.88255 0.00000 -0.00005 -0.00011 -0.00016 1.88239 A5 1.88869 0.00001 0.00002 0.00016 0.00018 1.88886 A6 1.87573 0.00000 0.00000 -0.00002 -0.00002 1.87572 A7 2.10600 0.00002 0.00002 0.00008 0.00010 2.10611 A8 2.11989 -0.00002 -0.00003 -0.00010 -0.00013 2.11976 A9 2.05720 0.00001 0.00000 0.00002 0.00002 2.05722 A10 2.11499 0.00000 0.00000 -0.00001 -0.00001 2.11499 A11 2.08264 0.00000 0.00001 0.00001 0.00002 2.08266 A12 2.08551 0.00000 0.00000 -0.00001 -0.00001 2.08549 A13 2.11099 0.00001 0.00000 0.00003 0.00003 2.11103 A14 2.08698 0.00000 -0.00001 -0.00002 -0.00003 2.08694 A15 2.08486 0.00000 0.00001 -0.00001 0.00000 2.08486 A16 2.05714 -0.00001 -0.00002 -0.00003 -0.00005 2.05710 A17 2.11185 0.00000 0.00000 0.00001 0.00002 2.11187 A18 2.11419 0.00001 0.00001 0.00002 0.00003 2.11422 A19 2.11151 0.00000 0.00001 0.00002 0.00004 2.11154 A20 2.08481 0.00001 0.00003 0.00005 0.00007 2.08488 A21 2.08663 -0.00001 -0.00004 -0.00007 -0.00011 2.08652 A22 2.11452 -0.00001 0.00000 -0.00003 -0.00003 2.11448 A23 2.08361 0.00001 0.00001 0.00008 0.00008 2.08369 A24 2.08501 -0.00001 0.00000 -0.00004 -0.00005 2.08497 A25 2.11211 0.00002 0.00002 0.00015 0.00016 2.11227 A26 2.11706 -0.00002 0.00000 -0.00010 -0.00010 2.11695 A27 2.05402 -0.00001 -0.00002 -0.00005 -0.00006 2.05396 A28 2.11756 0.00001 0.00000 0.00005 0.00005 2.11761 A29 2.08427 -0.00001 0.00003 0.00000 0.00003 2.08430 A30 2.08108 0.00000 -0.00003 -0.00006 -0.00009 2.08100 A31 2.09721 0.00000 -0.00002 0.00001 -0.00001 2.09720 A32 2.11879 0.00003 -0.00005 0.00010 0.00006 2.11885 A33 2.06714 -0.00003 0.00007 -0.00012 -0.00005 2.06709 A34 2.08627 -0.00002 0.00002 -0.00010 -0.00008 2.08619 A35 2.02387 0.00004 0.00001 0.00014 0.00015 2.02401 A36 2.17305 -0.00002 -0.00004 -0.00003 -0.00007 2.17298 A37 2.08611 0.00001 -0.00002 0.00006 0.00004 2.08614 A38 2.11501 0.00002 -0.00003 0.00008 0.00005 2.11506 A39 2.08202 -0.00002 0.00005 -0.00014 -0.00009 2.08193 A40 2.12521 0.00001 0.00003 0.00003 0.00006 2.12527 A41 2.08404 0.00000 -0.00001 -0.00002 -0.00003 2.08401 A42 2.07364 -0.00001 -0.00002 -0.00001 -0.00003 2.07361 A43 2.05088 -0.00005 -0.00008 -0.00003 -0.00011 2.05078 A44 1.85260 0.00001 0.00005 0.00006 0.00011 1.85271 A45 1.93970 0.00002 0.00009 0.00012 0.00020 1.93990 A46 1.94034 0.00001 -0.00007 0.00010 0.00003 1.94037 A47 1.91018 -0.00002 0.00000 -0.00012 -0.00012 1.91006 A48 1.90953 -0.00001 -0.00004 -0.00011 -0.00016 1.90937 A49 1.91047 -0.00001 -0.00001 -0.00005 -0.00006 1.91041 D1 2.90115 0.00000 -0.00023 -0.00217 -0.00240 2.89875 D2 -0.25499 0.00000 -0.00036 -0.00232 -0.00268 -0.25767 D3 -1.28740 -0.00002 -0.00030 -0.00243 -0.00273 -1.29013 D4 1.83964 -0.00002 -0.00043 -0.00257 -0.00300 1.83664 D5 0.79638 -0.00002 -0.00029 -0.00247 -0.00276 0.79361 D6 -2.35977 -0.00002 -0.00042 -0.00261 -0.00304 -2.36281 D7 3.12549 -0.00001 -0.00008 -0.00036 -0.00044 3.12505 D8 -0.02673 -0.00001 -0.00006 -0.00032 -0.00038 -0.02711 D9 -0.00207 -0.00001 0.00004 -0.00022 -0.00017 -0.00224 D10 3.12890 0.00000 0.00007 -0.00018 -0.00011 3.12879 D11 -3.12260 0.00000 0.00007 0.00025 0.00032 -3.12229 D12 0.00920 0.00001 0.00006 0.00045 0.00051 0.00971 D13 0.00483 0.00000 -0.00006 0.00011 0.00005 0.00488 D14 3.13663 0.00001 -0.00007 0.00031 0.00024 3.13687 D15 -0.00103 0.00000 0.00005 0.00010 0.00015 -0.00088 D16 3.11180 0.00000 0.00000 0.00009 0.00010 3.11190 D17 -3.13198 0.00000 0.00003 0.00006 0.00009 -3.13189 D18 -0.01915 0.00000 -0.00002 0.00005 0.00003 -0.01912 D19 0.00139 0.00000 -0.00013 0.00013 0.00000 0.00139 D20 3.14113 0.00000 0.00001 -0.00002 -0.00001 3.14112 D21 -3.11147 0.00000 -0.00008 0.00014 0.00006 -3.11142 D22 0.02826 0.00000 0.00006 -0.00001 0.00005 0.02831 D23 0.00137 0.00000 0.00011 -0.00024 -0.00013 0.00124 D24 -3.11674 0.00000 0.00013 -0.00016 -0.00003 -3.11677 D25 -3.13837 0.00000 -0.00003 -0.00009 -0.00012 -3.13849 D26 0.02671 0.00000 -0.00001 -0.00001 -0.00002 0.02669 D27 0.67555 0.00000 -0.00020 -0.00012 -0.00033 0.67522 D28 -2.46558 0.00000 -0.00013 0.00009 -0.00004 -2.46562 D29 -2.46796 0.00000 -0.00006 -0.00028 -0.00033 -2.46829 D30 0.67410 0.00000 0.00002 -0.00007 -0.00005 0.67405 D31 -0.00458 0.00000 -0.00002 0.00012 0.00010 -0.00447 D32 -3.13637 0.00000 -0.00001 -0.00008 -0.00009 -3.13646 D33 3.11351 0.00000 -0.00004 0.00005 0.00001 3.11352 D34 -0.01829 0.00000 -0.00003 -0.00015 -0.00018 -0.01847 D35 3.14141 0.00000 0.00011 -0.00001 0.00010 3.14151 D36 0.02512 0.00000 0.00007 0.00022 0.00029 0.02541 D37 -0.00063 0.00000 0.00004 -0.00021 -0.00017 -0.00080 D38 -3.11693 0.00000 0.00000 0.00002 0.00002 -3.11690 D39 -3.14077 0.00000 -0.00013 -0.00003 -0.00017 -3.14094 D40 0.02724 0.00000 -0.00006 -0.00013 -0.00019 0.02704 D41 0.00127 0.00000 -0.00006 0.00017 0.00011 0.00138 D42 -3.11391 0.00000 0.00001 0.00007 0.00008 -3.11383 D43 -0.00031 0.00000 0.00004 0.00007 0.00011 -0.00020 D44 -3.13085 0.00000 -0.00003 0.00005 0.00002 -3.13083 D45 3.11603 0.00000 0.00008 -0.00016 -0.00008 3.11595 D46 -0.01451 0.00000 0.00001 -0.00017 -0.00017 -0.01468 D47 0.00064 0.00000 -0.00010 0.00011 0.00002 0.00066 D48 -3.14042 -0.00001 0.00014 -0.00034 -0.00020 -3.14062 D49 3.13150 0.00000 -0.00003 0.00013 0.00010 3.13161 D50 -0.00956 0.00000 0.00021 -0.00032 -0.00011 -0.00967 D51 -0.00002 0.00000 0.00007 -0.00015 -0.00008 -0.00010 D52 3.13041 0.00000 0.00012 -0.00016 -0.00005 3.13036 D53 3.14100 0.00000 -0.00018 0.00034 0.00016 3.14116 D54 -0.01176 0.00000 -0.00014 0.00033 0.00019 -0.01157 D55 3.12849 -0.00001 -0.00027 -0.00024 -0.00051 3.12799 D56 -0.01254 -0.00001 -0.00002 -0.00071 -0.00074 -0.01328 D57 -0.00096 0.00000 0.00001 0.00001 0.00001 -0.00095 D58 3.11437 0.00000 -0.00006 0.00010 0.00004 3.11441 D59 -3.13160 0.00000 -0.00004 0.00002 -0.00002 -3.13162 D60 -0.01627 0.00000 -0.00011 0.00012 0.00001 -0.01626 D61 -3.13563 0.00000 -0.00001 0.00043 0.00042 -3.13521 D62 -1.06018 0.00000 0.00006 0.00039 0.00045 -1.05973 D63 1.07255 0.00001 0.00005 0.00047 0.00053 1.07307 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005642 0.001800 NO RMS Displacement 0.000842 0.001200 YES Predicted change in Energy=-1.920944D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004829 0.002099 0.001908 2 6 0 -0.005460 0.008810 1.506921 3 6 0 1.192930 0.019549 2.218308 4 6 0 1.204607 0.045410 3.603199 5 6 0 0.013074 0.062611 4.331347 6 6 0 -1.185509 0.051198 3.619737 7 6 0 -1.192331 0.022144 2.232200 8 1 0 -2.139155 0.018676 1.703452 9 1 0 -2.125376 0.087481 4.158213 10 6 0 0.024310 0.089664 5.811989 11 6 0 0.968253 0.849123 6.512343 12 6 0 0.984424 0.878983 7.891845 13 6 0 0.048723 0.143990 8.619740 14 6 0 -0.898521 -0.618483 7.945425 15 6 0 -0.899544 -0.637293 6.554671 16 1 0 -1.626661 -1.255507 6.041278 17 1 0 -1.629314 -1.206201 8.482632 18 8 0 0.141609 0.236024 9.971958 19 6 0 -0.799921 -0.481306 10.740056 20 1 0 -0.562640 -0.273728 11.780231 21 1 0 -1.819476 -0.148541 10.525913 22 1 0 -0.721741 -1.556650 10.557282 23 1 0 1.707817 1.473781 8.434650 24 1 0 1.686888 1.444694 5.961639 25 1 0 2.151219 0.025258 4.130595 26 1 0 2.132653 -0.002570 1.676623 27 1 0 -0.988993 -0.250121 -0.392316 28 1 0 0.271975 0.983269 -0.390947 29 1 0 0.714011 -0.721052 -0.386661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505027 0.000000 3 C 2.519396 1.393674 0.000000 4 C 3.799198 2.420740 1.385181 0.000000 5 C 4.329899 2.825000 2.420506 1.396513 0.000000 6 C 3.805929 2.420393 2.760792 2.390180 1.393958 7 C 2.526809 1.390996 2.385302 2.761429 2.420962 8 H 2.729629 2.142749 3.371626 3.845841 3.397036 9 H 4.666785 3.395524 3.844347 3.376181 2.145591 10 C 5.810813 4.305930 3.779567 2.504758 1.480931 11 C 6.637024 5.168026 4.379201 3.027365 2.507531 12 C 7.999915 6.519534 5.742048 4.374450 3.779832 13 C 8.619166 7.114310 6.504077 5.148929 4.289313 14 C 8.017684 6.530343 6.130344 4.870198 3.788990 15 C 6.644399 5.166877 4.859417 3.688458 2.503179 16 H 6.378550 4.978673 4.918431 3.956349 2.711094 17 H 8.719038 7.264551 6.979204 5.779837 4.641173 18 O 9.973869 8.469363 7.827594 6.459674 5.644739 19 C 10.778389 9.280203 8.765986 7.431709 6.482928 20 H 11.794750 10.292287 9.726171 8.371909 7.478665 21 H 10.680370 9.200958 8.838504 7.556895 6.463395 22 H 10.693903 9.212641 8.699934 7.391663 6.474891 23 H 8.729841 7.285251 6.404904 5.063238 4.658395 24 H 6.360925 4.976979 4.035784 2.784390 2.714711 25 H 4.657803 3.396352 2.138970 1.083802 2.147874 26 H 2.715422 2.144867 1.084892 2.138987 3.397709 27 H 1.089774 2.154410 3.413044 4.567643 4.838899 28 H 1.092543 2.151382 2.930038 4.207444 4.818164 29 H 1.091176 2.153135 2.750222 4.092326 4.833741 6 7 8 9 10 6 C 0.000000 7 C 1.387857 0.000000 8 H 2.140711 1.084464 0.000000 9 H 1.083801 2.141114 2.455764 0.000000 10 C 2.504219 3.781489 4.643888 2.712219 0.000000 11 C 3.693581 4.865351 5.785417 3.961385 1.399394 12 C 4.862586 6.124052 6.985204 4.923143 2.422941 13 C 5.150919 6.508127 7.255174 4.963378 2.808382 14 C 4.386617 5.756532 6.395887 4.043084 2.429946 15 C 3.028140 4.382275 5.049877 2.787646 1.390521 16 H 2.786746 4.041053 4.550047 2.366066 2.141907 17 H 5.042397 6.384958 6.907789 4.540957 3.397951 18 O 6.492004 7.856780 8.580053 6.241868 4.164195 19 C 7.150608 8.531768 9.148975 6.738027 5.029037 20 H 8.190678 9.573345 10.203547 7.788952 6.008034 21 H 6.938089 8.319142 8.829834 6.379411 5.067284 22 H 7.136511 8.486520 9.103901 6.754365 5.077868 23 H 5.794693 6.999177 7.888317 5.907885 3.410033 24 H 3.959418 4.921611 5.899515 4.430319 2.150039 25 H 3.375707 3.844898 4.929338 4.277137 2.712006 26 H 3.845618 3.371171 4.271944 4.929220 4.642722 27 H 4.028149 2.646425 2.405696 4.702410 6.295684 28 H 4.367906 3.154181 3.336240 5.219635 6.271864 29 H 4.500641 3.323390 3.613354 5.419569 6.289373 11 12 13 14 15 11 C 0.000000 12 C 1.379920 0.000000 13 C 2.404968 1.394841 0.000000 14 C 2.773524 2.406399 1.390445 0.000000 15 C 2.387445 2.763415 2.402941 1.390881 0.000000 16 H 3.374159 3.846870 3.378457 2.135828 1.083725 17 H 3.854057 3.395386 2.158153 1.080770 2.138517 18 O 3.609456 2.334653 1.358526 2.432877 3.677572 19 C 4.771797 3.625821 2.367897 2.799733 4.189476 20 H 5.599560 4.340702 3.246068 3.864895 5.249015 21 H 4.987536 3.981956 2.685003 2.779915 4.105596 22 H 5.000536 3.993478 2.690699 2.780864 4.110684 23 H 2.152305 1.082460 2.134290 3.377855 3.845684 24 H 1.083704 2.130535 3.382442 3.856999 3.372831 25 H 2.784041 4.029548 4.958529 4.926280 3.952502 26 H 5.046325 6.381579 7.250594 6.990367 5.778619 27 H 7.260404 8.590493 9.080162 8.346365 6.958343 28 H 6.939611 8.314030 9.052442 8.569175 7.227744 29 H 7.079996 8.436048 9.072275 8.487311 7.126898 16 17 18 19 20 16 H 0.000000 17 H 2.441854 0.000000 18 O 4.560887 2.726586 0.000000 19 C 4.833364 2.511838 1.411033 0.000000 20 H 5.918751 3.589075 2.006406 1.086901 0.000000 21 H 4.623257 2.308636 2.073792 1.093656 1.780063 22 H 4.615610 2.291435 2.074044 1.093565 1.779552 23 H 4.929096 4.280310 2.519597 3.927597 4.404734 24 H 4.275165 4.937595 4.464463 5.720749 6.470654 25 H 4.423059 5.894841 6.180977 7.256088 8.122275 26 H 5.895126 7.869110 8.534270 9.538082 10.460450 27 H 6.542825 8.949236 10.437087 11.136378 12.180035 28 H 7.070393 9.335368 10.390629 11.277995 12.264347 29 H 6.861691 9.186453 10.418476 11.231800 12.241863 21 22 23 24 25 21 H 0.000000 22 H 1.785716 0.000000 23 H 4.409888 4.426266 0.000000 24 H 5.972067 5.994122 2.473271 0.000000 25 H 7.529723 7.215167 4.562862 2.362863 0.000000 26 H 9.692810 9.456682 6.930442 4.544737 2.454200 27 H 10.950240 11.030510 9.389353 7.099681 5.513029 28 H 11.172869 11.282835 8.955077 6.524587 4.989357 29 H 11.217425 11.069305 9.144423 6.777747 4.798766 26 27 28 29 26 H 0.000000 27 H 3.753194 0.000000 28 H 2.951075 1.763886 0.000000 29 H 2.604977 1.766927 1.760717 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] Deg. of freedom 81 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 5.482720 -0.157596 0.034015 2 6 0 3.978651 -0.104105 0.029461 3 6 0 3.306798 1.042949 0.448038 4 6 0 1.923392 1.110636 0.429833 5 6 0 1.157090 0.029387 -0.010542 6 6 0 1.829152 -1.118095 -0.428559 7 6 0 3.215325 -1.182479 -0.405642 8 1 0 3.712912 -2.085810 -0.740995 9 1 0 1.260810 -1.964101 -0.797187 10 6 0 -0.322012 0.100377 -0.029895 11 6 0 -0.982841 1.276589 -0.401555 12 6 0 -2.360672 1.349713 -0.421900 13 6 0 -3.126710 0.238972 -0.068312 14 6 0 -2.492044 -0.940502 0.305019 15 6 0 -1.102353 -0.995930 0.320433 16 1 0 -0.619758 -1.912913 0.637772 17 1 0 -3.059211 -1.813959 0.593913 18 8 0 -4.474089 0.404958 -0.119392 19 6 0 -5.280301 -0.703543 0.215667 20 1 0 -6.309845 -0.372253 0.107783 21 1 0 -5.095783 -1.544030 -0.459329 22 1 0 -5.106976 -1.020430 1.247861 23 1 0 -2.873042 2.255876 -0.718656 24 1 0 -0.402495 2.141031 -0.702142 25 1 0 1.426888 2.005298 0.787173 26 1 0 3.878498 1.893762 0.803379 27 1 0 5.841899 -1.179902 -0.082121 28 1 0 5.895196 0.437335 -0.784259 29 1 0 5.886459 0.242192 0.965589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5929278 0.2384908 0.2229709 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 883.6575870117 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.48D-06 NBF= 489 NBsUse= 486 1.00D-06 EigRej= 9.79D-07 NBFU= 486 Initial guess from the checkpoint file: "/scratch/webmo-13362/124464/Gau-5158.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 -0.000002 -0.000002 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(RM062X) = -617.055179784 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0039 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 0.000005075 -0.000029534 0.000001325 2 6 0.000022518 -0.000005668 -0.000004838 3 6 -0.000014593 -0.000017498 -0.000017355 4 6 -0.000013377 -0.000006327 0.000009187 5 6 0.000005465 0.000004775 0.000000821 6 6 -0.000001663 0.000006110 0.000000797 7 6 -0.000013372 0.000022256 -0.000002979 8 1 -0.000007425 -0.000001742 0.000005775 9 1 -0.000007385 0.000001611 0.000008086 10 6 -0.000052092 -0.000049704 0.000003572 11 6 0.000024951 0.000020007 0.000087300 12 6 0.000015733 0.000005543 -0.000111312 13 6 -0.000022057 -0.000003785 0.000033859 14 6 0.000029331 0.000022126 0.000059134 15 6 0.000034264 0.000025758 -0.000066926 16 1 -0.000009367 -0.000001827 0.000001548 17 1 -0.000001845 0.000000166 -0.000006505 18 8 0.000007780 -0.000020187 -0.000011832 19 6 0.000012986 0.000015890 0.000003748 20 1 0.000009141 0.000008889 0.000001506 21 1 0.000008104 0.000007141 -0.000002635 22 1 0.000004741 -0.000010105 0.000000722 23 1 0.000007800 -0.000001150 0.000015575 24 1 0.000005876 -0.000002351 -0.000008034 25 1 0.000002355 -0.000005134 -0.000000494 26 1 -0.000006063 -0.000011393 -0.000002111 27 1 -0.000015479 -0.000010705 0.000001279 28 1 -0.000019389 0.000015059 -0.000005213 29 1 -0.000012011 0.000021780 0.000006000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111312 RMS 0.000023180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061774 RMS 0.000010461 Search for a local minimum. Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.51D-07 DEPred=-1.92D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 7.07D-03 DXMaxT set to 4.04D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00154 0.01010 0.01549 0.01588 0.01811 Eigenvalues --- 0.01862 0.02109 0.02140 0.02186 0.02191 Eigenvalues --- 0.02203 0.02206 0.02213 0.02222 0.02228 Eigenvalues --- 0.02233 0.02240 0.02246 0.02251 0.02267 Eigenvalues --- 0.02299 0.02667 0.07013 0.07202 0.10203 Eigenvalues --- 0.10854 0.13381 0.15964 0.15994 0.15996 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16054 0.16113 0.16282 0.17663 Eigenvalues --- 0.21935 0.22015 0.22959 0.23098 0.23890 Eigenvalues --- 0.24048 0.24544 0.24846 0.25132 0.25396 Eigenvalues --- 0.31722 0.34312 0.34449 0.34508 0.34552 Eigenvalues --- 0.34746 0.35044 0.35139 0.35361 0.35428 Eigenvalues --- 0.35532 0.35661 0.35664 0.35680 0.35821 Eigenvalues --- 0.35839 0.38172 0.38760 0.42758 0.42782 Eigenvalues --- 0.42885 0.44437 0.45544 0.46599 0.46744 Eigenvalues --- 0.47107 0.47625 0.48287 0.48725 0.53331 Eigenvalues --- 0.66643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.61211312D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.43325 -1.39550 -0.05236 0.01468 -0.00007 Iteration 1 RMS(Cart)= 0.00246667 RMS(Int)= 0.00000917 Iteration 2 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84409 0.00000 -0.00006 0.00002 -0.00004 2.84405 R2 2.05937 0.00001 -0.00005 0.00002 -0.00003 2.05935 R3 2.06461 0.00001 0.00013 0.00004 0.00017 2.06477 R4 2.06202 -0.00002 -0.00006 -0.00006 -0.00011 2.06191 R5 2.63366 -0.00001 -0.00009 -0.00003 -0.00013 2.63353 R6 2.62860 0.00001 0.00003 0.00004 0.00008 2.62868 R7 2.61761 0.00001 0.00008 0.00003 0.00011 2.61772 R8 2.05015 0.00000 -0.00002 0.00000 -0.00002 2.05013 R9 2.63903 -0.00001 -0.00005 -0.00002 -0.00007 2.63895 R10 2.04809 0.00001 0.00000 0.00000 0.00001 2.04810 R11 2.63420 0.00000 0.00006 0.00002 0.00008 2.63428 R12 2.79855 0.00000 -0.00014 0.00001 -0.00013 2.79842 R13 2.62267 0.00000 0.00005 -0.00004 0.00000 2.62267 R14 2.04809 0.00001 0.00000 0.00001 0.00001 2.04809 R15 2.04934 0.00000 -0.00001 0.00000 -0.00001 2.04933 R16 2.64447 0.00004 -0.00029 0.00002 -0.00027 2.64420 R17 2.62770 -0.00005 0.00023 0.00000 0.00023 2.62793 R18 2.60767 -0.00006 0.00031 -0.00009 0.00022 2.60789 R19 2.04790 0.00000 0.00001 0.00001 0.00002 2.04793 R20 2.63587 0.00002 0.00000 -0.00001 -0.00001 2.63585 R21 2.04555 0.00001 -0.00010 0.00004 -0.00006 2.04549 R22 2.62756 -0.00002 0.00020 0.00000 0.00020 2.62776 R23 2.56724 -0.00001 -0.00022 -0.00005 -0.00027 2.56697 R24 2.62839 0.00004 -0.00023 0.00002 -0.00021 2.62817 R25 2.04236 0.00000 0.00001 0.00000 0.00002 2.04238 R26 2.04794 0.00001 0.00001 0.00000 0.00001 2.04796 R27 2.66647 -0.00001 -0.00007 -0.00008 -0.00014 2.66632 R28 2.05395 0.00000 0.00002 0.00001 0.00003 2.05397 R29 2.06671 0.00000 0.00001 0.00000 0.00000 2.06671 R30 2.06654 0.00001 0.00006 0.00001 0.00006 2.06660 A1 1.94164 0.00000 0.00002 -0.00003 0.00000 1.94163 A2 1.93444 0.00000 -0.00030 -0.00002 -0.00032 1.93412 A3 1.93835 0.00000 0.00028 0.00006 0.00034 1.93868 A4 1.88239 0.00000 -0.00024 -0.00009 -0.00033 1.88206 A5 1.88886 0.00000 0.00027 0.00005 0.00031 1.88918 A6 1.87572 0.00000 -0.00003 0.00003 0.00000 1.87572 A7 2.10611 0.00001 0.00015 0.00011 0.00026 2.10637 A8 2.11976 -0.00001 -0.00019 -0.00010 -0.00029 2.11947 A9 2.05722 0.00000 0.00003 -0.00001 0.00002 2.05724 A10 2.11499 0.00000 -0.00001 -0.00001 -0.00001 2.11497 A11 2.08266 0.00000 0.00003 0.00002 0.00005 2.08271 A12 2.08549 0.00000 -0.00002 -0.00002 -0.00004 2.08546 A13 2.11103 0.00000 0.00005 0.00001 0.00006 2.11109 A14 2.08694 0.00000 -0.00005 -0.00002 -0.00007 2.08687 A15 2.08486 0.00000 0.00000 0.00000 0.00000 2.08486 A16 2.05710 0.00000 -0.00007 -0.00001 -0.00008 2.05701 A17 2.11187 0.00000 0.00002 0.00002 0.00004 2.11190 A18 2.11422 0.00000 0.00005 -0.00001 0.00005 2.11427 A19 2.11154 0.00000 0.00006 0.00000 0.00005 2.11159 A20 2.08488 0.00000 0.00011 0.00001 0.00012 2.08501 A21 2.08652 0.00000 -0.00017 0.00000 -0.00017 2.08634 A22 2.11448 0.00000 -0.00005 0.00002 -0.00004 2.11445 A23 2.08369 0.00000 0.00013 0.00001 0.00014 2.08383 A24 2.08497 0.00000 -0.00007 -0.00003 -0.00010 2.08486 A25 2.11227 0.00000 0.00023 0.00001 0.00025 2.11252 A26 2.11695 0.00000 -0.00014 0.00000 -0.00014 2.11682 A27 2.05396 0.00000 -0.00009 -0.00001 -0.00011 2.05385 A28 2.11761 0.00000 0.00008 0.00001 0.00008 2.11769 A29 2.08430 0.00000 0.00003 0.00003 0.00006 2.08437 A30 2.08100 0.00000 -0.00012 -0.00003 -0.00015 2.08085 A31 2.09720 0.00001 0.00000 0.00003 0.00003 2.09723 A32 2.11885 0.00001 0.00009 0.00002 0.00011 2.11896 A33 2.06709 -0.00002 -0.00008 -0.00006 -0.00014 2.06695 A34 2.08619 -0.00001 -0.00013 -0.00002 -0.00015 2.08604 A35 2.02401 0.00001 0.00020 0.00000 0.00020 2.02421 A36 2.17298 0.00000 -0.00007 0.00002 -0.00005 2.17293 A37 2.08614 0.00000 0.00006 0.00001 0.00006 2.08620 A38 2.11506 0.00001 0.00010 0.00003 0.00013 2.11519 A39 2.08193 -0.00001 -0.00015 -0.00004 -0.00019 2.08174 A40 2.12527 0.00000 0.00009 -0.00001 0.00008 2.12535 A41 2.08401 0.00001 -0.00004 0.00003 -0.00002 2.08399 A42 2.07361 0.00000 -0.00005 -0.00002 -0.00007 2.07355 A43 2.05078 0.00000 -0.00010 0.00006 -0.00005 2.05073 A44 1.85271 0.00000 0.00018 -0.00001 0.00017 1.85288 A45 1.93990 -0.00001 0.00035 -0.00015 0.00019 1.94010 A46 1.94037 0.00001 0.00001 0.00002 0.00003 1.94040 A47 1.91006 0.00000 -0.00019 0.00006 -0.00013 1.90993 A48 1.90937 0.00000 -0.00025 0.00005 -0.00019 1.90918 A49 1.91041 0.00000 -0.00010 0.00002 -0.00008 1.91033 D1 2.89875 -0.00001 -0.00346 -0.00418 -0.00764 2.89111 D2 -0.25767 -0.00001 -0.00390 -0.00439 -0.00829 -0.26597 D3 -1.29013 -0.00001 -0.00395 -0.00432 -0.00828 -1.29841 D4 1.83664 -0.00002 -0.00439 -0.00454 -0.00893 1.82771 D5 0.79361 -0.00001 -0.00401 -0.00426 -0.00826 0.78535 D6 -2.36281 -0.00002 -0.00445 -0.00447 -0.00892 -2.37172 D7 3.12505 0.00000 -0.00068 -0.00020 -0.00088 3.12417 D8 -0.02711 0.00000 -0.00057 -0.00037 -0.00094 -0.02804 D9 -0.00224 0.00000 -0.00025 0.00000 -0.00025 -0.00249 D10 3.12879 0.00000 -0.00014 -0.00016 -0.00030 3.12849 D11 -3.12229 0.00000 0.00047 0.00032 0.00079 -3.12149 D12 0.00971 0.00000 0.00077 0.00030 0.00106 0.01077 D13 0.00488 0.00000 0.00005 0.00011 0.00016 0.00504 D14 3.13687 0.00000 0.00034 0.00009 0.00043 3.13730 D15 -0.00088 0.00000 0.00026 -0.00009 0.00017 -0.00071 D16 3.11190 0.00000 0.00016 -0.00009 0.00007 3.11197 D17 -3.13189 0.00000 0.00015 0.00007 0.00022 -3.13167 D18 -0.01912 0.00000 0.00005 0.00007 0.00012 -0.01899 D19 0.00139 0.00000 -0.00005 0.00006 0.00001 0.00140 D20 3.14112 0.00000 0.00000 -0.00002 -0.00002 3.14110 D21 -3.11142 0.00000 0.00005 0.00006 0.00011 -3.11131 D22 0.02831 0.00000 0.00010 -0.00001 0.00009 0.02840 D23 0.00124 0.00000 -0.00015 0.00006 -0.00009 0.00115 D24 -3.11677 0.00000 0.00000 -0.00012 -0.00012 -3.11689 D25 -3.13849 0.00000 -0.00020 0.00013 -0.00007 -3.13856 D26 0.02669 0.00000 -0.00005 -0.00004 -0.00010 0.02659 D27 0.67522 0.00000 -0.00051 0.00017 -0.00034 0.67488 D28 -2.46562 0.00000 -0.00006 -0.00005 -0.00011 -2.46573 D29 -2.46829 0.00000 -0.00046 0.00009 -0.00036 -2.46866 D30 0.67405 0.00000 -0.00001 -0.00012 -0.00013 0.67391 D31 -0.00447 0.00000 0.00015 -0.00015 0.00001 -0.00447 D32 -3.13646 0.00000 -0.00014 -0.00012 -0.00026 -3.13672 D33 3.11352 0.00000 0.00001 0.00003 0.00004 3.11356 D34 -0.01847 0.00000 -0.00028 0.00005 -0.00023 -0.01870 D35 3.14151 0.00000 0.00019 0.00004 0.00023 -3.14144 D36 0.02541 0.00000 0.00045 -0.00011 0.00035 0.02576 D37 -0.00080 0.00000 -0.00024 0.00025 0.00000 -0.00080 D38 -3.11690 0.00000 0.00002 0.00010 0.00012 -3.11678 D39 -3.14094 0.00000 -0.00029 0.00002 -0.00027 -3.14121 D40 0.02704 0.00000 -0.00031 0.00006 -0.00025 0.02680 D41 0.00138 0.00000 0.00014 -0.00019 -0.00005 0.00133 D42 -3.11383 0.00000 0.00013 -0.00015 -0.00002 -3.11385 D43 -0.00020 0.00000 0.00018 -0.00010 0.00008 -0.00012 D44 -3.13083 0.00000 0.00003 -0.00008 -0.00005 -3.13088 D45 3.11595 0.00000 -0.00008 0.00005 -0.00003 3.11592 D46 -0.01468 0.00000 -0.00024 0.00007 -0.00016 -0.01484 D47 0.00066 0.00000 -0.00001 -0.00012 -0.00013 0.00053 D48 -3.14062 0.00000 -0.00024 0.00013 -0.00011 -3.14074 D49 3.13161 0.00000 0.00014 -0.00014 0.00000 3.13161 D50 -0.00967 0.00000 -0.00009 0.00011 0.00002 -0.00966 D51 -0.00010 0.00000 -0.00009 0.00018 0.00009 -0.00001 D52 3.13036 0.00000 -0.00003 0.00015 0.00012 3.13048 D53 3.14116 0.00000 0.00016 -0.00009 0.00007 3.14123 D54 -0.01157 0.00000 0.00022 -0.00012 0.00010 -0.01147 D55 3.12799 -0.00001 -0.00082 -0.00086 -0.00168 3.12631 D56 -0.01328 -0.00001 -0.00106 -0.00060 -0.00166 -0.01494 D57 -0.00095 0.00000 0.00002 -0.00002 0.00000 -0.00095 D58 3.11441 0.00000 0.00004 -0.00006 -0.00002 3.11439 D59 -3.13162 0.00000 -0.00003 0.00000 -0.00003 -3.13165 D60 -0.01626 0.00000 -0.00002 -0.00004 -0.00006 -0.01632 D61 -3.13521 0.00001 0.00057 0.00070 0.00128 -3.13393 D62 -1.05973 0.00000 0.00064 0.00069 0.00133 -1.05840 D63 1.07307 0.00000 0.00076 0.00063 0.00139 1.07447 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.016585 0.001800 NO RMS Displacement 0.002467 0.001200 NO Predicted change in Energy=-3.720389D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005294 0.002620 0.001938 2 6 0 -0.005392 0.008410 1.506934 3 6 0 1.193003 0.018815 2.218186 4 6 0 1.204788 0.044873 3.603129 5 6 0 0.013391 0.062414 4.331417 6 6 0 -1.185267 0.051129 3.619853 7 6 0 -1.192243 0.021980 2.232319 8 1 0 -2.139175 0.018371 1.703778 9 1 0 -2.125170 0.087557 4.158266 10 6 0 0.024782 0.089654 5.811984 11 6 0 0.968973 0.848506 6.512376 12 6 0 0.985284 0.878191 7.891996 13 6 0 0.049418 0.143450 8.619919 14 6 0 -0.898260 -0.618498 7.945398 15 6 0 -0.899388 -0.637045 6.554754 16 1 0 -1.626840 -1.254872 6.041355 17 1 0 -1.629389 -1.206030 8.482371 18 8 0 0.142359 0.235021 9.972020 19 6 0 -0.800706 -0.480484 10.739798 20 1 0 -0.564086 -0.272678 11.780093 21 1 0 -1.819716 -0.146625 10.524753 22 1 0 -0.723814 -1.556097 10.557867 23 1 0 1.708944 1.472520 8.434896 24 1 0 1.687814 1.443978 5.961811 25 1 0 2.151470 0.024512 4.130400 26 1 0 2.132690 -0.003776 1.676481 27 1 0 -0.987622 -0.256951 -0.392053 28 1 0 0.263199 0.986507 -0.390133 29 1 0 0.719271 -0.714140 -0.387673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505007 0.000000 3 C 2.519510 1.393606 0.000000 4 C 3.799297 2.420723 1.385239 0.000000 5 C 4.329932 2.825062 2.420564 1.396473 0.000000 6 C 3.805785 2.420405 2.760776 2.390122 1.393999 7 C 2.526622 1.391037 2.385290 2.761413 2.421033 8 H 2.729460 2.142866 3.371650 3.845819 3.397053 9 H 4.666492 3.395480 3.844335 3.376184 2.145707 10 C 5.810775 4.305922 3.779570 2.504688 1.480862 11 C 6.637057 5.168133 4.379343 3.027401 2.507521 12 C 8.000055 6.519737 5.742281 4.374583 3.779919 13 C 8.619305 7.114478 6.504268 5.149056 4.289419 14 C 8.017589 6.530241 6.130295 4.870131 3.788880 15 C 6.644393 5.166849 4.859431 3.688449 2.503125 16 H 6.378499 4.978549 4.918376 3.956312 2.710995 17 H 8.718730 7.264224 6.978980 5.779646 4.640915 18 O 9.973883 8.469408 7.827678 6.459697 5.644717 19 C 10.778112 9.279942 8.765960 7.431692 6.482657 20 H 11.794615 10.292179 9.726376 8.372125 7.478538 21 H 10.679139 9.199829 8.837584 7.556002 6.462305 22 H 10.694555 9.213208 8.700852 7.392631 6.475472 23 H 8.730063 7.285549 6.405227 5.063430 4.658523 24 H 6.361148 4.977322 4.036168 2.784634 2.714884 25 H 4.657929 3.396305 2.138984 1.083806 2.147842 26 H 2.715715 2.144829 1.084881 2.139005 3.397719 27 H 1.089759 2.154378 3.412407 4.567191 4.838924 28 H 1.092632 2.151204 2.933307 4.209443 4.817612 29 H 1.091117 2.153312 2.748117 4.091251 4.834368 6 7 8 9 10 6 C 0.000000 7 C 1.387858 0.000000 8 H 2.140644 1.084458 0.000000 9 H 1.083805 2.141011 2.455503 0.000000 10 C 2.504225 3.781499 4.643829 2.712394 0.000000 11 C 3.693678 4.865480 5.785528 3.961641 1.399251 12 C 4.862770 6.124269 6.985383 4.923491 2.422974 13 C 5.151080 6.508296 7.255246 4.963699 2.808558 14 C 4.386469 5.756380 6.395569 4.043042 2.430009 15 C 3.028028 4.382182 5.049615 2.787605 1.390643 16 H 2.786449 4.040790 4.549529 2.365687 2.142013 17 H 5.042000 6.384532 6.907124 4.540600 3.397947 18 O 6.492029 7.856814 8.579986 6.242048 4.164235 19 C 7.150113 8.531294 9.148225 6.737465 5.028900 20 H 8.190252 9.572951 10.202830 7.788389 6.008025 21 H 6.936805 8.317849 8.828300 6.378111 5.066378 22 H 7.136677 8.486726 9.103686 6.754279 5.078612 23 H 5.794950 6.999494 7.888632 5.908309 3.410042 24 H 3.959721 4.921983 5.899919 4.430745 2.149958 25 H 3.375675 3.844884 4.929317 4.277196 2.711968 26 H 3.845589 3.371172 4.272010 4.929196 4.642671 27 H 4.028569 2.647074 2.407152 4.702989 6.295647 28 H 4.364972 3.150536 3.330638 5.215396 6.271160 29 H 4.502574 3.325676 3.616829 5.422097 6.290004 11 12 13 14 15 11 C 0.000000 12 C 1.380035 0.000000 13 C 2.405082 1.394834 0.000000 14 C 2.773484 2.406381 1.390553 0.000000 15 C 2.387348 2.763357 2.402980 1.390769 0.000000 16 H 3.374064 3.846820 3.378482 2.135692 1.083732 17 H 3.854021 3.395443 2.158334 1.080778 2.138306 18 O 3.609541 2.334671 1.358382 2.432813 3.677424 19 C 4.771695 3.625704 2.367676 2.799506 4.189134 20 H 5.599657 4.340776 3.245959 3.864731 5.248748 21 H 4.986605 3.981165 2.684436 2.779355 4.104681 22 H 5.001364 3.994201 2.691095 2.781100 4.111010 23 H 2.152448 1.082429 2.134171 3.377792 3.845594 24 H 1.083717 2.130558 3.382492 3.856969 3.372811 25 H 2.784076 4.029685 4.958684 4.926310 3.952579 26 H 5.046435 6.381774 7.250726 6.990270 5.778587 27 H 7.260953 8.591063 9.080276 8.345765 6.957757 28 H 6.939870 8.314253 9.051933 8.567737 7.226270 29 H 7.079188 8.435592 9.073086 8.489148 7.129046 16 17 18 19 20 16 H 0.000000 17 H 2.441505 0.000000 18 O 4.560699 2.726678 0.000000 19 C 4.832964 2.511794 1.410957 0.000000 20 H 5.918383 3.589009 2.006477 1.086916 0.000000 21 H 4.622366 2.308655 2.073862 1.093658 1.779993 22 H 4.615742 2.291353 2.074025 1.093598 1.779470 23 H 4.929013 4.280345 2.519592 3.927485 4.404852 24 H 4.275167 4.937570 4.464503 5.720616 6.470731 25 H 4.423144 5.894809 6.181049 7.256342 8.122830 26 H 5.895035 7.868849 8.534308 9.538122 10.460778 27 H 6.541650 8.948073 10.437093 11.135664 12.179522 28 H 7.068244 9.333297 10.390070 11.276494 12.263130 29 H 6.865059 9.188898 10.419068 11.233234 12.243219 21 22 23 24 25 21 H 0.000000 22 H 1.785696 0.000000 23 H 4.409146 4.426945 0.000000 24 H 5.971032 5.995009 2.473340 0.000000 25 H 7.529100 7.216503 4.563030 2.363033 0.000000 26 H 9.691947 9.457713 6.930742 4.545103 2.454154 27 H 10.949027 11.029874 9.390291 7.100894 5.512322 28 H 11.169479 11.282630 8.955866 6.525795 4.992617 29 H 11.218269 11.072319 9.143230 6.775802 4.796852 26 27 28 29 26 H 0.000000 27 H 3.752236 0.000000 28 H 2.957457 1.763730 0.000000 29 H 2.600597 1.767067 1.760741 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] Deg. of freedom 81 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 5.482699 -0.157789 0.033292 2 6 0 3.978652 -0.104172 0.029737 3 6 0 3.306894 1.042932 0.448107 4 6 0 1.923439 1.110746 0.429702 5 6 0 1.157043 0.029534 -0.010475 6 6 0 1.829095 -1.118139 -0.428118 7 6 0 3.215262 -1.182653 -0.405113 8 1 0 3.712667 -2.086264 -0.739963 9 1 0 1.260847 -1.964308 -0.796528 10 6 0 -0.321980 0.100683 -0.030006 11 6 0 -0.982871 1.276729 -0.401544 12 6 0 -2.360818 1.349879 -0.421731 13 6 0 -3.126862 0.239212 -0.067958 14 6 0 -2.491975 -0.940306 0.305263 15 6 0 -1.102392 -0.995689 0.320442 16 1 0 -0.619779 -1.912693 0.637717 17 1 0 -3.058897 -1.813903 0.594241 18 8 0 -4.474132 0.405020 -0.118684 19 6 0 -5.280029 -0.704147 0.214601 20 1 0 -6.309719 -0.373464 0.106103 21 1 0 -5.094545 -1.544060 -0.460847 22 1 0 -5.107602 -1.021841 1.246733 23 1 0 -2.873299 2.255982 -0.718366 24 1 0 -0.402675 2.141216 -0.702338 25 1 0 1.427030 2.005539 0.786856 26 1 0 3.878578 1.893715 0.803509 27 1 0 5.841653 -1.181033 -0.074861 28 1 0 5.894150 0.430024 -0.790740 29 1 0 5.887709 0.250011 0.960763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5928500 0.2384960 0.2229702 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 883.6621787861 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.47D-06 NBF= 489 NBsUse= 486 1.00D-06 EigRej= 9.79D-07 NBFU= 486 Initial guess from the checkpoint file: "/scratch/webmo-13362/124464/Gau-5158.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000099 -0.000003 -0.000002 Ang= 0.01 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(RM062X) = -617.055180168 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0039 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 0.000030706 0.000058894 -0.000013911 2 6 -0.000018912 -0.000010108 -0.000020734 3 6 -0.000001383 -0.000016201 0.000013974 4 6 0.000006532 -0.000016247 -0.000005009 5 6 0.000002303 0.000034390 -0.000049014 6 6 -0.000019538 0.000006464 -0.000031613 7 6 0.000007457 0.000005889 0.000058262 8 1 -0.000004571 0.000010543 -0.000009227 9 1 0.000002429 0.000000381 0.000021707 10 6 -0.000156516 -0.000152664 0.000057708 11 6 0.000096596 0.000090731 0.000180364 12 6 -0.000010795 -0.000037595 -0.000145742 13 6 -0.000065480 -0.000031895 -0.000125819 14 6 0.000042398 0.000042638 0.000121223 15 6 0.000066177 0.000050352 -0.000155014 16 1 -0.000002882 0.000001089 -0.000000696 17 1 0.000012401 0.000006995 0.000007725 18 8 0.000020966 0.000023381 0.000062824 19 6 -0.000013261 -0.000055745 0.000068002 20 1 0.000023743 0.000019696 -0.000010471 21 1 0.000017533 0.000020436 -0.000018683 22 1 0.000001285 0.000007698 -0.000005812 23 1 0.000027348 0.000019690 0.000009549 24 1 0.000003890 -0.000011156 -0.000010176 25 1 -0.000000151 -0.000007048 0.000000362 26 1 -0.000004074 -0.000003524 -0.000005498 27 1 -0.000023274 -0.000036280 -0.000002561 28 1 -0.000022235 -0.000018508 -0.000002095 29 1 -0.000018693 -0.000002296 0.000010375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180364 RMS 0.000051412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135665 RMS 0.000024303 Search for a local minimum. Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.84D-07 DEPred=-3.72D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.10D-02 DXMaxT set to 4.04D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00071 0.01007 0.01567 0.01587 0.01816 Eigenvalues --- 0.01858 0.02116 0.02153 0.02188 0.02197 Eigenvalues --- 0.02202 0.02205 0.02213 0.02222 0.02228 Eigenvalues --- 0.02238 0.02241 0.02246 0.02252 0.02274 Eigenvalues --- 0.02326 0.02701 0.07199 0.07243 0.10204 Eigenvalues --- 0.10856 0.13098 0.15994 0.15995 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16055 0.16133 0.16477 0.17936 Eigenvalues --- 0.21959 0.22019 0.22962 0.23098 0.23884 Eigenvalues --- 0.24072 0.24829 0.24865 0.25339 0.25926 Eigenvalues --- 0.31736 0.34017 0.34422 0.34509 0.34553 Eigenvalues --- 0.34680 0.35078 0.35144 0.35373 0.35429 Eigenvalues --- 0.35530 0.35663 0.35665 0.35682 0.35807 Eigenvalues --- 0.35890 0.37859 0.39075 0.42762 0.42794 Eigenvalues --- 0.42906 0.45040 0.45666 0.46597 0.46773 Eigenvalues --- 0.47206 0.47827 0.48308 0.48482 0.56053 Eigenvalues --- 0.77476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.19069113D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.54577 -2.65754 0.97112 0.12814 0.01251 Iteration 1 RMS(Cart)= 0.00396965 RMS(Int)= 0.00002457 Iteration 2 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84405 0.00001 -0.00003 0.00001 -0.00002 2.84403 R2 2.05935 0.00002 0.00001 0.00002 0.00003 2.05937 R3 2.06477 -0.00002 0.00017 -0.00003 0.00014 2.06491 R4 2.06191 -0.00001 -0.00016 0.00000 -0.00015 2.06176 R5 2.63353 0.00001 -0.00012 -0.00001 -0.00013 2.63341 R6 2.62868 0.00001 0.00009 0.00002 0.00012 2.62879 R7 2.61772 -0.00001 0.00011 0.00002 0.00013 2.61785 R8 2.05013 0.00000 -0.00002 0.00000 -0.00002 2.05010 R9 2.63895 0.00000 -0.00007 -0.00003 -0.00010 2.63885 R10 2.04810 0.00000 0.00002 -0.00001 0.00001 2.04811 R11 2.63428 -0.00001 0.00006 0.00004 0.00010 2.63437 R12 2.79842 0.00003 -0.00009 0.00004 -0.00006 2.79837 R13 2.62267 -0.00002 -0.00001 -0.00008 -0.00008 2.62259 R14 2.04809 0.00001 0.00003 -0.00002 0.00001 2.04810 R15 2.04933 0.00000 -0.00001 0.00002 0.00001 2.04933 R16 2.64420 0.00011 -0.00006 0.00003 -0.00003 2.64417 R17 2.62793 -0.00011 0.00003 -0.00001 0.00002 2.62795 R18 2.60789 -0.00014 -0.00005 0.00003 -0.00002 2.60787 R19 2.04793 0.00000 0.00003 -0.00001 0.00002 2.04794 R20 2.63585 0.00001 0.00007 0.00000 0.00006 2.63592 R21 2.04549 0.00003 0.00001 0.00000 0.00000 2.04550 R22 2.62776 -0.00006 0.00008 -0.00004 0.00004 2.62780 R23 2.56697 0.00009 -0.00024 0.00008 -0.00016 2.56681 R24 2.62817 0.00009 -0.00002 0.00002 0.00000 2.62817 R25 2.04238 -0.00001 0.00001 -0.00001 0.00001 2.04238 R26 2.04796 0.00000 0.00004 -0.00003 0.00001 2.04797 R27 2.66632 0.00003 -0.00014 0.00008 -0.00006 2.66626 R28 2.05397 0.00000 0.00003 -0.00002 0.00001 2.05398 R29 2.06671 0.00000 0.00001 0.00000 0.00001 2.06672 R30 2.06660 0.00000 0.00008 -0.00005 0.00004 2.06664 A1 1.94163 -0.00001 -0.00004 -0.00007 -0.00011 1.94152 A2 1.93412 0.00002 -0.00025 0.00008 -0.00017 1.93395 A3 1.93868 -0.00002 0.00028 -0.00001 0.00027 1.93895 A4 1.88206 0.00001 -0.00029 -0.00003 -0.00033 1.88173 A5 1.88918 -0.00001 0.00028 -0.00008 0.00020 1.88938 A6 1.87572 0.00001 0.00001 0.00012 0.00014 1.87585 A7 2.10637 0.00000 0.00027 0.00011 0.00037 2.10675 A8 2.11947 0.00001 -0.00028 -0.00010 -0.00038 2.11909 A9 2.05724 -0.00001 0.00000 -0.00001 0.00000 2.05724 A10 2.11497 0.00000 -0.00001 0.00000 -0.00001 2.11496 A11 2.08271 0.00000 0.00005 0.00001 0.00006 2.08277 A12 2.08546 0.00000 -0.00004 -0.00001 -0.00005 2.08541 A13 2.11109 -0.00001 0.00005 -0.00002 0.00004 2.11112 A14 2.08687 0.00001 -0.00005 0.00001 -0.00004 2.08684 A15 2.08486 0.00000 -0.00001 0.00001 0.00000 2.08486 A16 2.05701 0.00001 -0.00005 0.00002 -0.00004 2.05698 A17 2.11190 0.00000 0.00003 0.00000 0.00003 2.11193 A18 2.11427 -0.00001 0.00003 -0.00002 0.00001 2.11428 A19 2.11159 -0.00001 0.00003 -0.00001 0.00001 2.11161 A20 2.08501 -0.00001 0.00008 -0.00004 0.00005 2.08506 A21 2.08634 0.00002 -0.00011 0.00005 -0.00006 2.08628 A22 2.11445 0.00001 -0.00002 0.00002 0.00000 2.11445 A23 2.08383 -0.00002 0.00012 -0.00007 0.00005 2.08388 A24 2.08486 0.00001 -0.00010 0.00006 -0.00005 2.08482 A25 2.11252 -0.00003 0.00016 -0.00008 0.00008 2.11260 A26 2.11682 0.00002 -0.00008 0.00006 -0.00003 2.11679 A27 2.05385 0.00001 -0.00008 0.00003 -0.00005 2.05380 A28 2.11769 -0.00001 0.00006 -0.00004 0.00002 2.11772 A29 2.08437 0.00000 0.00002 -0.00002 0.00000 2.08436 A30 2.08085 0.00001 -0.00008 0.00006 -0.00002 2.08083 A31 2.09723 0.00001 0.00007 -0.00001 0.00006 2.09729 A32 2.11896 -0.00001 0.00019 -0.00009 0.00011 2.11906 A33 2.06695 0.00000 -0.00026 0.00010 -0.00016 2.06678 A34 2.08604 0.00001 -0.00015 0.00005 -0.00010 2.08594 A35 2.02421 -0.00003 0.00015 -0.00006 0.00009 2.02431 A36 2.17293 0.00001 0.00000 0.00001 0.00001 2.17293 A37 2.08620 -0.00001 0.00006 -0.00003 0.00003 2.08624 A38 2.11519 -0.00001 0.00018 -0.00008 0.00011 2.11530 A39 2.08174 0.00001 -0.00025 0.00011 -0.00014 2.08160 A40 2.12535 -0.00002 0.00004 0.00000 0.00004 2.12539 A41 2.08399 0.00001 0.00004 -0.00001 0.00003 2.08402 A42 2.07355 0.00001 -0.00008 0.00001 -0.00007 2.07348 A43 2.05073 0.00004 0.00002 0.00004 0.00006 2.05079 A44 1.85288 -0.00003 0.00010 -0.00004 0.00006 1.85294 A45 1.94010 -0.00004 0.00000 0.00009 0.00009 1.94019 A46 1.94040 0.00001 0.00007 -0.00002 0.00005 1.94045 A47 1.90993 0.00002 -0.00006 0.00001 -0.00006 1.90988 A48 1.90918 0.00002 -0.00007 -0.00001 -0.00008 1.90910 A49 1.91033 0.00001 -0.00004 -0.00003 -0.00007 1.91026 D1 2.89111 -0.00003 -0.00880 -0.00461 -0.01342 2.87769 D2 -0.26597 -0.00002 -0.00940 -0.00470 -0.01410 -0.28007 D3 -1.29841 -0.00001 -0.00937 -0.00465 -0.01402 -1.31242 D4 1.82771 -0.00001 -0.00997 -0.00474 -0.01471 1.81300 D5 0.78535 0.00000 -0.00933 -0.00445 -0.01378 0.77157 D6 -2.37172 0.00000 -0.00993 -0.00454 -0.01447 -2.38619 D7 3.12417 0.00001 -0.00082 -0.00008 -0.00090 3.12326 D8 -0.02804 0.00000 -0.00100 0.00002 -0.00097 -0.02902 D9 -0.00249 0.00000 -0.00024 0.00000 -0.00024 -0.00272 D10 3.12849 0.00000 -0.00041 0.00011 -0.00031 3.12819 D11 -3.12149 0.00000 0.00083 -0.00004 0.00079 -3.12070 D12 0.01077 -0.00001 0.00105 0.00003 0.00108 0.01184 D13 0.00504 0.00000 0.00025 -0.00012 0.00013 0.00517 D14 3.13730 0.00000 0.00046 -0.00006 0.00041 3.13771 D15 -0.00071 0.00000 0.00006 0.00011 0.00017 -0.00054 D16 3.11197 0.00000 0.00001 0.00000 0.00000 3.11197 D17 -3.13167 0.00000 0.00023 0.00000 0.00024 -3.13143 D18 -0.01899 0.00000 0.00018 -0.00011 0.00008 -0.01892 D19 0.00140 0.00000 0.00011 -0.00010 0.00002 0.00141 D20 3.14110 0.00000 -0.00002 -0.00013 -0.00015 3.14095 D21 -3.11131 0.00000 0.00017 0.00001 0.00018 -3.11113 D22 0.02840 0.00000 0.00003 -0.00002 0.00001 0.02841 D23 0.00115 0.00000 -0.00011 -0.00002 -0.00013 0.00103 D24 -3.11689 0.00000 -0.00027 0.00004 -0.00022 -3.11711 D25 -3.13856 0.00000 0.00003 0.00002 0.00004 -3.13851 D26 0.02659 0.00000 -0.00013 0.00008 -0.00006 0.02653 D27 0.67488 0.00001 0.00007 -0.00002 0.00005 0.67493 D28 -2.46573 0.00000 0.00005 0.00018 0.00023 -2.46550 D29 -2.46866 0.00000 -0.00007 -0.00006 -0.00013 -2.46879 D30 0.67391 0.00000 -0.00008 0.00014 0.00006 0.67397 D31 -0.00447 0.00000 -0.00008 0.00013 0.00005 -0.00441 D32 -3.13672 0.00000 -0.00030 0.00007 -0.00023 -3.13695 D33 3.11356 0.00000 0.00009 0.00007 0.00015 3.11371 D34 -0.01870 0.00000 -0.00013 0.00000 -0.00013 -0.01883 D35 -3.14144 0.00000 0.00014 -0.00013 0.00002 -3.14143 D36 0.02576 -0.00001 0.00014 0.00004 0.00018 0.02594 D37 -0.00080 0.00000 0.00016 -0.00032 -0.00016 -0.00096 D38 -3.11678 0.00000 0.00016 -0.00015 0.00001 -3.11678 D39 -3.14121 0.00001 -0.00013 0.00006 -0.00007 -3.14128 D40 0.02680 0.00001 -0.00012 0.00006 -0.00006 0.02673 D41 0.00133 0.00000 -0.00014 0.00025 0.00010 0.00144 D42 -3.11385 0.00000 -0.00013 0.00025 0.00012 -3.11373 D43 -0.00012 0.00000 -0.00001 0.00009 0.00008 -0.00004 D44 -3.13088 0.00000 -0.00006 0.00015 0.00009 -3.13079 D45 3.11592 0.00000 -0.00001 -0.00007 -0.00009 3.11583 D46 -0.01484 0.00000 -0.00006 -0.00002 -0.00008 -0.01492 D47 0.00053 0.00000 -0.00015 0.00021 0.00006 0.00059 D48 -3.14074 0.00000 -0.00006 -0.00027 -0.00033 -3.14107 D49 3.13161 0.00000 -0.00010 0.00015 0.00005 3.13166 D50 -0.00966 -0.00001 -0.00001 -0.00033 -0.00034 -0.01000 D51 -0.00001 0.00000 0.00016 -0.00028 -0.00012 -0.00013 D52 3.13048 0.00000 0.00015 -0.00033 -0.00018 3.13031 D53 3.14123 0.00000 0.00007 0.00025 0.00031 3.14154 D54 -0.01147 0.00000 0.00005 0.00020 0.00025 -0.01122 D55 3.12631 0.00000 -0.00178 -0.00031 -0.00209 3.12422 D56 -0.01494 0.00000 -0.00168 -0.00082 -0.00250 -0.01744 D57 -0.00095 0.00000 -0.00002 0.00005 0.00003 -0.00091 D58 3.11439 0.00000 -0.00002 0.00004 0.00002 3.11441 D59 -3.13165 0.00000 -0.00001 0.00010 0.00009 -3.13156 D60 -0.01632 0.00000 -0.00001 0.00009 0.00008 -0.01624 D61 -3.13393 0.00001 0.00152 0.00022 0.00174 -3.13219 D62 -1.05840 0.00000 0.00150 0.00025 0.00176 -1.05665 D63 1.07447 -0.00001 0.00150 0.00027 0.00177 1.07624 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.026822 0.001800 NO RMS Displacement 0.003970 0.001200 NO Predicted change in Energy=-2.671427D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005822 0.003427 0.001923 2 6 0 -0.005246 0.008158 1.506911 3 6 0 1.193145 0.017681 2.218048 4 6 0 1.205023 0.043829 3.603059 5 6 0 0.013751 0.062149 4.331425 6 6 0 -1.184999 0.051526 3.619903 7 6 0 -1.192089 0.022414 2.232413 8 1 0 -2.139090 0.019112 1.703988 9 1 0 -2.124882 0.088352 4.158332 10 6 0 0.025253 0.089294 5.811964 11 6 0 0.969924 0.847453 6.512430 12 6 0 0.986295 0.876983 7.892044 13 6 0 0.050055 0.142692 8.620005 14 6 0 -0.898012 -0.618709 7.945370 15 6 0 -0.899223 -0.637043 6.554724 16 1 0 -1.627035 -1.254462 6.041333 17 1 0 -1.629412 -1.206072 8.482163 18 8 0 0.143298 0.233715 9.972038 19 6 0 -0.801681 -0.479256 10.739758 20 1 0 -0.565547 -0.270895 11.780057 21 1 0 -1.819938 -0.143794 10.523625 22 1 0 -0.726666 -1.555222 10.559015 23 1 0 1.710252 1.470824 8.435084 24 1 0 1.689042 1.442659 5.961921 25 1 0 2.151741 0.022773 4.130250 26 1 0 2.132800 -0.005745 1.676345 27 1 0 -0.984918 -0.268725 -0.391663 28 1 0 0.249005 0.991306 -0.389434 29 1 0 0.727999 -0.703114 -0.388800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504995 0.000000 3 C 2.519709 1.393538 0.000000 4 C 3.799468 2.420715 1.385309 0.000000 5 C 4.329944 2.825095 2.420602 1.396418 0.000000 6 C 3.805595 2.420421 2.760782 2.390094 1.394050 7 C 2.526395 1.391098 2.385282 2.761390 2.421049 8 H 2.729121 2.142953 3.371654 3.845800 3.397058 9 H 4.666193 3.395486 3.844347 3.376178 2.145786 10 C 5.810758 4.305926 3.779594 2.504633 1.480832 11 C 6.637104 5.168229 4.379505 3.027461 2.507538 12 C 8.000087 6.519811 5.742422 4.374629 3.779920 13 C 8.619388 7.114582 6.504409 5.149124 4.289490 14 C 8.017568 6.530218 6.130265 4.870049 3.788862 15 C 6.644364 5.166808 4.859366 3.688328 2.503088 16 H 6.378486 4.978493 4.918259 3.956171 2.710983 17 H 8.718566 7.264049 6.978792 5.779440 4.640797 18 O 9.973889 8.469435 7.827721 6.459660 5.644708 19 C 10.778101 9.279944 8.766175 7.431887 6.482652 20 H 11.794617 10.292199 9.726680 8.372411 7.478544 21 H 10.677963 9.198768 8.836705 7.555119 6.461282 22 H 10.695849 9.214401 8.702381 7.394167 6.476649 23 H 8.730199 7.285734 6.405511 5.063599 4.658594 24 H 6.361252 4.977501 4.036466 2.784821 2.714945 25 H 4.658168 3.396280 2.139030 1.083812 2.147796 26 H 2.716151 2.144794 1.084869 2.139031 3.397709 27 H 1.089773 2.154299 3.411243 4.566326 4.838841 28 H 1.092705 2.151127 2.939100 4.213275 4.817176 29 H 1.091035 2.153433 2.744369 4.089060 4.834905 6 7 8 9 10 6 C 0.000000 7 C 1.387814 0.000000 8 H 2.140578 1.084461 0.000000 9 H 1.083809 2.140938 2.455362 0.000000 10 C 2.504249 3.781478 4.643789 2.712486 0.000000 11 C 3.693765 4.865545 5.785605 3.961797 1.399236 12 C 4.862826 6.124301 6.985414 4.923613 2.422971 13 C 5.151183 6.508358 7.255269 4.963853 2.808659 14 C 4.386483 5.756335 6.395463 4.043118 2.430043 15 C 3.028030 4.382126 5.049500 2.787675 1.390652 16 H 2.786453 4.040726 4.549369 2.365734 2.142042 17 H 5.041887 6.384341 6.906845 4.540544 3.397919 18 O 6.492086 7.856826 8.579977 6.242191 4.164254 19 C 7.149895 8.531062 9.147797 6.737077 5.028939 20 H 8.189981 9.572675 10.202320 7.787893 6.008071 21 H 6.935609 8.316611 8.826913 6.376820 5.065452 22 H 7.137435 8.487512 9.104119 6.754635 5.079794 23 H 5.795072 6.999615 7.888762 5.908477 3.410075 24 H 3.959850 4.922117 5.900091 4.430925 2.149949 25 H 3.375665 3.844865 4.929299 4.277219 2.711926 26 H 3.845580 3.371185 4.272051 4.929195 4.642642 27 H 4.029300 2.648293 2.409712 4.704198 6.295523 28 H 4.360544 3.144771 3.321231 5.208920 6.270648 29 H 4.505413 3.329247 3.622371 5.426026 6.290567 11 12 13 14 15 11 C 0.000000 12 C 1.380027 0.000000 13 C 2.405145 1.394868 0.000000 14 C 2.773470 2.406356 1.390574 0.000000 15 C 2.387306 2.763309 2.403019 1.390767 0.000000 16 H 3.374044 3.846775 3.378493 2.135652 1.083737 17 H 3.854006 3.395480 2.158420 1.080781 2.138221 18 O 3.609553 2.334698 1.358298 2.432764 3.677377 19 C 4.771692 3.625702 2.367620 2.799524 4.189143 20 H 5.599668 4.340794 3.245913 3.864756 5.248763 21 H 4.985538 3.980219 2.683787 2.779008 4.104044 22 H 5.002611 3.995321 2.691833 2.781646 4.111833 23 H 2.152505 1.082430 2.134101 3.377723 3.845545 24 H 1.083726 2.130544 3.382544 3.856962 3.372787 25 H 2.784164 4.029768 4.958767 4.926220 3.952445 26 H 5.046577 6.381895 7.250812 6.990151 5.778433 27 H 7.261801 8.591747 9.080231 8.344828 6.956673 28 H 6.940903 8.315019 9.051504 8.566023 7.224354 29 H 7.077412 8.434204 9.073785 8.491727 7.131953 16 17 18 19 20 16 H 0.000000 17 H 2.441310 0.000000 18 O 4.560613 2.726760 0.000000 19 C 4.832944 2.511999 1.410924 0.000000 20 H 5.918371 3.589216 2.006496 1.086920 0.000000 21 H 4.621875 2.309177 2.073899 1.093661 1.779964 22 H 4.616337 2.291325 2.074048 1.093617 1.779438 23 H 4.928967 4.280345 2.519526 3.927358 4.404736 24 H 4.275176 4.937564 4.464517 5.720593 6.470716 25 H 4.422976 5.894602 6.181006 7.256744 8.123390 26 H 5.894809 7.868556 8.534282 9.538388 10.461184 27 H 6.539681 8.946439 10.437031 11.134920 12.178943 28 H 7.065251 9.330710 10.389669 11.274990 12.261858 29 H 6.869992 9.192624 10.419525 11.235428 12.245047 21 22 23 24 25 21 H 0.000000 22 H 1.785672 0.000000 23 H 4.408088 4.427935 0.000000 24 H 5.969834 5.996350 2.473415 0.000000 25 H 7.528428 7.218332 4.563263 2.363300 0.000000 26 H 9.691106 9.459347 6.931043 4.545432 2.454143 27 H 10.947893 11.029012 9.391562 7.102600 5.511016 28 H 11.165296 11.282964 8.957527 6.528180 4.998600 29 H 11.219886 11.076858 9.140665 6.771971 4.793304 26 27 28 29 26 H 0.000000 27 H 3.750464 0.000000 28 H 2.968204 1.763591 0.000000 29 H 2.593186 1.767141 1.760822 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] Deg. of freedom 81 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 5.482703 -0.157996 0.032382 2 6 0 3.978674 -0.104153 0.029956 3 6 0 3.306984 1.042933 0.448257 4 6 0 1.923465 1.110832 0.429694 5 6 0 1.157039 0.029672 -0.010384 6 6 0 1.829089 -1.118153 -0.427785 7 6 0 3.215209 -1.182719 -0.404751 8 1 0 3.712528 -2.086525 -0.739211 9 1 0 1.260859 -1.964447 -0.795947 10 6 0 -0.321953 0.100852 -0.029899 11 6 0 -0.982914 1.276811 -0.401530 12 6 0 -2.360856 1.349924 -0.421662 13 6 0 -3.126942 0.239323 -0.067638 14 6 0 -2.491942 -0.940075 0.305846 15 6 0 -1.102359 -0.995426 0.320895 16 1 0 -0.619758 -1.912373 0.638371 17 1 0 -3.058690 -1.813664 0.595205 18 8 0 -4.474140 0.405157 -0.117924 19 6 0 -5.280009 -0.704661 0.213114 20 1 0 -6.309714 -0.374334 0.103635 21 1 0 -5.093354 -1.543844 -0.462924 22 1 0 -5.108870 -1.023412 1.245155 23 1 0 -2.873475 2.255904 -0.718439 24 1 0 -0.402770 2.141247 -0.702606 25 1 0 1.427101 2.005669 0.786816 26 1 0 3.878628 1.893666 0.803810 27 1 0 5.841238 -1.182758 -0.062077 28 1 0 5.893064 0.417883 -0.800668 29 1 0 5.889194 0.262749 0.953303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5928435 0.2384961 0.2229678 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 883.6621071973 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.47D-06 NBF= 489 NBsUse= 486 1.00D-06 EigRej= 9.80D-07 NBFU= 486 Initial guess from the checkpoint file: "/scratch/webmo-13362/124464/Gau-5158.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000173 -0.000001 -0.000001 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -617.055180686 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0039 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 0.000035957 0.000104860 -0.000021998 2 6 -0.000036930 -0.000011163 -0.000023665 3 6 0.000005748 -0.000011741 0.000028594 4 6 0.000016326 -0.000021266 -0.000011585 5 6 0.000004722 0.000041505 -0.000068900 6 6 -0.000029573 0.000010585 -0.000043791 7 6 0.000014880 -0.000008462 0.000085254 8 1 -0.000002395 0.000017955 -0.000016962 9 1 0.000008103 0.000000378 0.000027705 10 6 -0.000166482 -0.000180187 0.000081384 11 6 0.000104052 0.000118444 0.000172448 12 6 -0.000026337 -0.000049314 -0.000098144 13 6 -0.000054472 -0.000074016 -0.000219094 14 6 0.000034806 0.000049735 0.000119611 15 6 0.000061114 0.000056434 -0.000157643 16 1 0.000000516 0.000003903 -0.000003414 17 1 0.000017775 0.000013218 0.000021190 18 8 0.000018163 0.000069348 0.000108832 19 6 -0.000028149 -0.000095398 0.000085651 20 1 0.000031894 0.000021546 -0.000014212 21 1 0.000024698 0.000028717 -0.000026989 22 1 0.000001641 0.000018607 -0.000009226 23 1 0.000035546 0.000023510 -0.000003620 24 1 0.000003084 -0.000017315 -0.000008457 25 1 -0.000003120 -0.000008231 -0.000001437 26 1 -0.000004348 0.000000547 -0.000008063 27 1 -0.000025581 -0.000045915 -0.000004286 28 1 -0.000021384 -0.000038168 0.000000949 29 1 -0.000020256 -0.000018117 0.000009867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219094 RMS 0.000060913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139569 RMS 0.000028745 Search for a local minimum. Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.18D-07 DEPred=-2.67D-07 R= 1.94D+00 Trust test= 1.94D+00 RLast= 3.49D-02 DXMaxT set to 4.04D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00029 0.01004 0.01582 0.01594 0.01820 Eigenvalues --- 0.01860 0.02116 0.02163 0.02190 0.02204 Eigenvalues --- 0.02205 0.02208 0.02214 0.02222 0.02228 Eigenvalues --- 0.02241 0.02242 0.02252 0.02262 0.02273 Eigenvalues --- 0.02418 0.02708 0.07199 0.07423 0.10207 Eigenvalues --- 0.10830 0.13086 0.15994 0.15995 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16012 0.16056 0.16129 0.16603 0.18001 Eigenvalues --- 0.21938 0.22019 0.22966 0.23049 0.23854 Eigenvalues --- 0.24083 0.24796 0.24902 0.25389 0.26628 Eigenvalues --- 0.31762 0.33682 0.34409 0.34509 0.34552 Eigenvalues --- 0.34654 0.35071 0.35146 0.35375 0.35429 Eigenvalues --- 0.35531 0.35662 0.35666 0.35683 0.35789 Eigenvalues --- 0.35860 0.37363 0.39052 0.42753 0.42790 Eigenvalues --- 0.42943 0.44959 0.45758 0.46592 0.46772 Eigenvalues --- 0.47236 0.47748 0.48316 0.48367 0.57402 Eigenvalues --- 0.76024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.62659525D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.05885 -2.15088 -1.49849 1.61284 -0.02232 Iteration 1 RMS(Cart)= 0.00765204 RMS(Int)= 0.00009222 Iteration 2 RMS(Cart)= 0.00009546 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84403 0.00001 0.00002 -0.00001 0.00001 2.84404 R2 2.05937 0.00003 0.00010 0.00004 0.00014 2.05951 R3 2.06491 -0.00004 0.00013 -0.00003 0.00010 2.06501 R4 2.06176 0.00000 -0.00024 -0.00001 -0.00025 2.06151 R5 2.63341 0.00002 -0.00015 -0.00002 -0.00017 2.63323 R6 2.62879 0.00001 0.00019 0.00003 0.00022 2.62901 R7 2.61785 -0.00001 0.00018 0.00004 0.00022 2.61808 R8 2.05010 0.00000 -0.00003 -0.00001 -0.00003 2.05007 R9 2.63885 0.00001 -0.00015 -0.00003 -0.00018 2.63867 R10 2.04811 0.00000 0.00002 -0.00001 0.00001 2.04811 R11 2.63437 -0.00001 0.00013 0.00003 0.00017 2.63454 R12 2.79837 0.00004 0.00005 0.00000 0.00004 2.79841 R13 2.62259 -0.00004 -0.00022 -0.00003 -0.00025 2.62234 R14 2.04810 0.00000 0.00001 0.00000 0.00001 2.04812 R15 2.04933 0.00001 0.00002 0.00002 0.00004 2.04937 R16 2.64417 0.00012 0.00026 -0.00003 0.00023 2.64441 R17 2.62795 -0.00011 -0.00021 -0.00002 -0.00023 2.62772 R18 2.60787 -0.00013 -0.00036 0.00014 -0.00022 2.60765 R19 2.04794 -0.00001 0.00002 -0.00002 -0.00001 2.04794 R20 2.63592 -0.00001 0.00015 -0.00007 0.00008 2.63600 R21 2.04550 0.00003 0.00011 -0.00005 0.00006 2.04555 R22 2.62780 -0.00008 -0.00014 -0.00001 -0.00015 2.62765 R23 2.56681 0.00014 -0.00005 0.00013 0.00008 2.56689 R24 2.62817 0.00009 0.00025 -0.00006 0.00019 2.62836 R25 2.04238 -0.00001 -0.00001 0.00000 -0.00001 2.04237 R26 2.04797 0.00000 0.00000 0.00002 0.00002 2.04798 R27 2.66626 0.00004 -0.00003 0.00009 0.00005 2.66632 R28 2.05398 -0.00001 0.00000 -0.00001 -0.00001 2.05397 R29 2.06672 0.00000 0.00001 -0.00001 0.00000 2.06672 R30 2.06664 -0.00001 0.00000 0.00000 0.00000 2.06664 A1 1.94152 -0.00001 -0.00025 -0.00009 -0.00034 1.94118 A2 1.93395 0.00003 -0.00001 0.00007 0.00006 1.93401 A3 1.93895 -0.00003 0.00024 -0.00002 0.00022 1.93917 A4 1.88173 0.00001 -0.00039 0.00003 -0.00037 1.88136 A5 1.88938 -0.00001 0.00011 -0.00008 0.00002 1.88940 A6 1.87585 0.00001 0.00031 0.00010 0.00041 1.87627 A7 2.10675 0.00000 0.00058 0.00009 0.00067 2.10742 A8 2.11909 0.00001 -0.00056 -0.00010 -0.00066 2.11843 A9 2.05724 -0.00001 -0.00004 0.00001 -0.00002 2.05721 A10 2.11496 0.00000 -0.00002 0.00000 -0.00002 2.11494 A11 2.08277 0.00000 0.00009 -0.00002 0.00006 2.08283 A12 2.08541 0.00000 -0.00007 0.00003 -0.00004 2.08537 A13 2.11112 -0.00001 0.00002 -0.00003 -0.00001 2.11111 A14 2.08684 0.00001 -0.00002 0.00001 -0.00001 2.08683 A15 2.08486 0.00000 0.00000 0.00002 0.00001 2.08488 A16 2.05698 0.00002 0.00001 0.00003 0.00004 2.05702 A17 2.11193 0.00001 0.00002 0.00009 0.00011 2.11204 A18 2.11428 -0.00003 -0.00003 -0.00012 -0.00016 2.11412 A19 2.11161 -0.00001 -0.00003 -0.00002 -0.00005 2.11156 A20 2.08506 -0.00002 -0.00003 -0.00007 -0.00010 2.08496 A21 2.08628 0.00003 0.00007 0.00009 0.00015 2.08644 A22 2.11445 0.00001 0.00006 0.00000 0.00006 2.11451 A23 2.08388 -0.00003 -0.00005 -0.00009 -0.00013 2.08375 A24 2.08482 0.00001 -0.00001 0.00009 0.00007 2.08489 A25 2.11260 -0.00004 -0.00012 0.00003 -0.00009 2.11251 A26 2.11679 0.00002 0.00012 -0.00009 0.00003 2.11681 A27 2.05380 0.00002 0.00000 0.00006 0.00006 2.05386 A28 2.11772 -0.00001 -0.00004 -0.00002 -0.00005 2.11766 A29 2.08436 0.00000 -0.00006 -0.00001 -0.00007 2.08429 A30 2.08083 0.00002 0.00010 0.00002 0.00012 2.08095 A31 2.09729 0.00000 0.00013 -0.00010 0.00002 2.09731 A32 2.11906 -0.00002 0.00011 -0.00009 0.00002 2.11908 A33 2.06678 0.00002 -0.00024 0.00019 -0.00004 2.06674 A34 2.08594 0.00003 -0.00007 0.00010 0.00003 2.08597 A35 2.02431 -0.00004 -0.00007 0.00001 -0.00005 2.02426 A36 2.17293 0.00001 0.00014 -0.00012 0.00002 2.17296 A37 2.08624 -0.00001 0.00000 -0.00001 -0.00001 2.08623 A38 2.11530 -0.00002 0.00012 -0.00015 -0.00003 2.11527 A39 2.08160 0.00003 -0.00012 0.00016 0.00004 2.08163 A40 2.12539 -0.00003 -0.00001 -0.00004 -0.00005 2.12534 A41 2.08402 0.00001 0.00010 -0.00006 0.00004 2.08406 A42 2.07348 0.00002 -0.00009 0.00010 0.00000 2.07348 A43 2.05079 0.00003 0.00031 -0.00024 0.00007 2.05086 A44 1.85294 -0.00003 -0.00006 -0.00003 -0.00009 1.85285 A45 1.94019 -0.00006 -0.00013 -0.00004 -0.00017 1.94002 A46 1.94045 0.00001 0.00006 0.00005 0.00011 1.94057 A47 1.90988 0.00003 0.00008 0.00002 0.00011 1.90998 A48 1.90910 0.00003 0.00009 -0.00003 0.00006 1.90915 A49 1.91026 0.00002 -0.00003 0.00002 -0.00001 1.91025 D1 2.87769 -0.00003 -0.02314 -0.00370 -0.02683 2.85086 D2 -0.28007 -0.00003 -0.02408 -0.00362 -0.02770 -0.30777 D3 -1.31242 -0.00001 -0.02381 -0.00368 -0.02748 -1.33991 D4 1.81300 0.00000 -0.02475 -0.00360 -0.02835 1.78465 D5 0.77157 0.00001 -0.02327 -0.00351 -0.02678 0.74479 D6 -2.38619 0.00001 -0.02421 -0.00344 -0.02765 -2.41384 D7 3.12326 0.00001 -0.00109 0.00006 -0.00103 3.12223 D8 -0.02902 0.00001 -0.00133 0.00013 -0.00119 -0.03021 D9 -0.00272 0.00001 -0.00018 -0.00001 -0.00018 -0.00290 D10 3.12819 0.00000 -0.00042 0.00007 -0.00035 3.12784 D11 -3.12070 -0.00001 0.00107 -0.00007 0.00100 -3.11970 D12 0.01184 -0.00001 0.00132 -0.00010 0.00122 0.01307 D13 0.00517 0.00000 0.00016 0.00000 0.00016 0.00533 D14 3.13771 -0.00001 0.00041 -0.00002 0.00038 3.13809 D15 -0.00054 -0.00001 0.00009 -0.00002 0.00007 -0.00047 D16 3.11197 0.00000 -0.00015 -0.00002 -0.00017 3.11180 D17 -3.13143 0.00000 0.00033 -0.00009 0.00024 -3.13120 D18 -0.01892 0.00000 0.00009 -0.00009 -0.00001 -0.01893 D19 0.00141 0.00000 0.00001 0.00006 0.00007 0.00149 D20 3.14095 0.00000 -0.00030 -0.00008 -0.00038 3.14057 D21 -3.11113 0.00000 0.00026 0.00006 0.00032 -3.11082 D22 0.02841 0.00000 -0.00005 -0.00009 -0.00014 0.02827 D23 0.00103 0.00000 -0.00003 -0.00007 -0.00010 0.00092 D24 -3.11711 0.00000 -0.00038 -0.00008 -0.00045 -3.11757 D25 -3.13851 0.00001 0.00028 0.00008 0.00036 -3.13816 D26 0.02653 0.00000 -0.00007 0.00007 0.00000 0.02654 D27 0.67493 0.00001 0.00061 0.00021 0.00082 0.67574 D28 -2.46550 0.00000 0.00053 -0.00006 0.00047 -2.46503 D29 -2.46879 0.00001 0.00028 0.00006 0.00035 -2.46844 D30 0.67397 0.00000 0.00021 -0.00021 0.00000 0.67397 D31 -0.00441 0.00000 -0.00006 0.00004 -0.00002 -0.00443 D32 -3.13695 0.00000 -0.00030 0.00006 -0.00024 -3.13719 D33 3.11371 0.00000 0.00029 0.00005 0.00033 3.11404 D34 -0.01883 0.00001 0.00004 0.00007 0.00011 -0.01872 D35 -3.14143 0.00000 -0.00014 -0.00014 -0.00028 3.14148 D36 0.02594 -0.00001 -0.00011 -0.00016 -0.00027 0.02567 D37 -0.00096 0.00000 -0.00006 0.00012 0.00006 -0.00090 D38 -3.11678 0.00000 -0.00004 0.00010 0.00006 -3.11671 D39 -3.14128 0.00001 0.00012 0.00016 0.00027 -3.14101 D40 0.02673 0.00001 0.00020 0.00008 0.00028 0.02701 D41 0.00144 0.00000 0.00004 -0.00011 -0.00006 0.00137 D42 -3.11373 0.00000 0.00012 -0.00018 -0.00006 -3.11379 D43 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00007 D44 -3.13079 0.00000 0.00015 -0.00002 0.00013 -3.13066 D45 3.11583 0.00000 -0.00003 -0.00001 -0.00004 3.11579 D46 -0.01492 0.00000 0.00012 0.00000 0.00012 -0.01479 D47 0.00059 0.00000 0.00009 -0.00009 0.00001 0.00060 D48 -3.14107 0.00000 -0.00034 0.00023 -0.00011 -3.14118 D49 3.13166 0.00000 -0.00006 -0.00009 -0.00015 3.13151 D50 -0.01000 0.00000 -0.00049 0.00022 -0.00027 -0.01027 D51 -0.00013 0.00000 -0.00011 0.00010 -0.00001 -0.00014 D52 3.13031 0.00000 -0.00028 0.00019 -0.00009 3.13021 D53 3.14154 0.00000 0.00036 -0.00024 0.00012 -3.14153 D54 -0.01122 0.00000 0.00019 -0.00015 0.00004 -0.01118 D55 3.12422 0.00001 -0.00338 0.00019 -0.00319 3.12103 D56 -0.01744 0.00001 -0.00383 0.00052 -0.00331 -0.02075 D57 -0.00091 0.00000 0.00005 -0.00001 0.00004 -0.00087 D58 3.11441 0.00000 -0.00003 0.00007 0.00003 3.11444 D59 -3.13156 0.00000 0.00021 -0.00009 0.00012 -3.13144 D60 -0.01624 0.00000 0.00013 -0.00002 0.00012 -0.01612 D61 -3.13219 0.00001 0.00280 -0.00015 0.00265 -3.12954 D62 -1.05665 0.00000 0.00279 -0.00016 0.00263 -1.05401 D63 1.07624 -0.00001 0.00269 -0.00012 0.00258 1.07881 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.052406 0.001800 NO RMS Displacement 0.007652 0.001200 NO Predicted change in Energy=-3.644464D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006912 0.004777 0.001921 2 6 0 -0.004995 0.008066 1.506916 3 6 0 1.193481 0.015730 2.217755 4 6 0 1.205661 0.041756 3.602883 5 6 0 0.014629 0.061729 4.331416 6 6 0 -1.184370 0.052789 3.620120 7 6 0 -1.191745 0.023829 2.232762 8 1 0 -2.138825 0.021624 1.704428 9 1 0 -2.124042 0.090496 4.158874 10 6 0 0.026269 0.088259 5.811988 11 6 0 0.971744 0.845465 6.512647 12 6 0 0.988076 0.874696 7.892150 13 6 0 0.051063 0.141169 8.619968 14 6 0 -0.897691 -0.619144 7.945235 15 6 0 -0.898902 -0.637228 6.554486 16 1 0 -1.627335 -1.253821 6.040966 17 1 0 -1.629604 -1.205932 8.481949 18 8 0 0.144502 0.231783 9.972056 19 6 0 -0.803562 -0.477187 10.739730 20 1 0 -0.568257 -0.267546 11.779953 21 1 0 -1.820508 -0.139160 10.521431 22 1 0 -0.731419 -1.553696 10.561060 23 1 0 1.712510 1.467840 8.435378 24 1 0 1.691398 1.440057 5.962181 25 1 0 2.152449 0.019072 4.129888 26 1 0 2.133002 -0.009224 1.675925 27 1 0 -0.979222 -0.292271 -0.390687 28 1 0 0.221273 0.999463 -0.388778 29 1 0 0.744355 -0.682080 -0.390371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505000 0.000000 3 C 2.520116 1.393447 0.000000 4 C 3.799819 2.420723 1.385426 0.000000 5 C 4.329923 2.825078 2.420614 1.396323 0.000000 6 C 3.805270 2.420446 2.760829 2.390119 1.394138 7 C 2.526033 1.391214 2.385287 2.761360 2.420976 8 H 2.728345 2.142994 3.371616 3.845793 3.397063 9 H 4.665816 3.395590 3.844410 3.376155 2.145812 10 C 5.810761 4.305932 3.779703 2.504650 1.480855 11 C 6.637325 5.168424 4.379923 3.027770 2.507605 12 C 8.000155 6.519851 5.742715 4.374808 3.779860 13 C 8.619321 7.114518 6.504551 5.149186 4.289442 14 C 8.017419 6.530104 6.130260 4.870000 3.788879 15 C 6.644089 5.166569 4.859182 3.688111 2.503022 16 H 6.378080 4.978148 4.917896 3.955835 2.710955 17 H 8.718361 7.263900 6.978710 5.779337 4.640839 18 O 9.973868 8.469415 7.827912 6.459762 5.644696 19 C 10.778102 9.279981 8.766710 7.432420 6.482774 20 H 11.794545 10.292158 9.727260 8.372987 7.478561 21 H 10.675671 9.196698 8.835110 7.553591 6.459440 22 H 10.698092 9.216524 8.705118 7.396889 6.478784 23 H 8.730416 7.285901 6.406001 5.063953 4.658589 24 H 6.361523 4.977724 4.036998 2.785224 2.714910 25 H 4.658664 3.396272 2.139131 1.083815 2.147721 26 H 2.716931 2.144736 1.084851 2.139095 3.397672 27 H 1.089847 2.154116 3.408734 4.564415 4.838524 28 H 1.092756 2.151214 2.950751 4.221325 4.816875 29 H 1.090902 2.153492 2.736965 4.084461 4.835394 6 7 8 9 10 6 C 0.000000 7 C 1.387680 0.000000 8 H 2.140521 1.084482 0.000000 9 H 1.083817 2.140918 2.455456 0.000000 10 C 2.504234 3.781345 4.643718 2.712310 0.000000 11 C 3.693762 4.865510 5.785613 3.961580 1.399360 12 C 4.862643 6.124073 6.985209 4.923170 2.422939 13 C 5.150979 6.508052 7.254970 4.963367 2.808588 14 C 4.386376 5.756061 6.395207 4.042778 2.429993 15 C 3.027890 4.381786 5.049214 2.787384 1.390531 16 H 2.786385 4.040365 4.549060 2.365624 2.141965 17 H 5.041824 6.384072 6.906591 4.540284 3.397873 18 O 6.491920 7.856556 8.579709 6.241741 4.164222 19 C 7.149457 8.530546 9.147045 6.735993 5.029015 20 H 8.189327 9.571964 10.201299 7.786495 6.008050 21 H 6.933225 8.314081 8.824213 6.373932 5.063711 22 H 7.138810 8.488877 9.105073 6.755054 5.081712 23 H 5.794911 6.999451 7.888600 5.908019 3.410107 24 H 3.959773 4.922071 5.900086 4.430667 2.150017 25 H 3.375702 3.844833 4.929289 4.277185 2.711989 26 H 3.845608 3.371217 4.272033 4.929239 4.642719 27 H 4.030846 2.650956 2.415101 4.706976 6.295156 28 H 4.352389 3.133840 3.302687 5.196909 6.270392 29 H 4.510439 3.335809 3.632645 5.433250 6.291131 11 12 13 14 15 11 C 0.000000 12 C 1.379909 0.000000 13 C 2.405096 1.394910 0.000000 14 C 2.773477 2.406344 1.390494 0.000000 15 C 2.387351 2.763322 2.403030 1.390867 0.000000 16 H 3.374121 3.846797 3.378501 2.135752 1.083745 17 H 3.854010 3.395457 2.158326 1.080777 2.138332 18 O 3.609493 2.334729 1.358338 2.432744 3.677452 19 C 4.771724 3.625778 2.367729 2.799681 4.189388 20 H 5.599544 4.340725 3.245937 3.864868 5.248952 21 H 4.983624 3.978589 2.682709 2.778266 4.102936 22 H 5.004636 3.997103 2.693081 2.782728 4.113466 23 H 2.152436 1.082460 2.134136 3.377705 3.845587 24 H 1.083723 2.130511 3.382549 3.856967 3.372772 25 H 2.784696 4.030195 4.958986 4.926210 3.952233 26 H 5.047068 6.382290 7.250987 6.990089 5.778164 27 H 7.263383 8.592873 9.079717 8.342726 6.954198 28 H 6.943817 8.317291 9.051141 8.563162 7.220974 29 H 7.073667 8.431081 9.074393 8.496035 7.136760 16 17 18 19 20 16 H 0.000000 17 H 2.441454 0.000000 18 O 4.560690 2.726700 0.000000 19 C 4.833234 2.512168 1.410953 0.000000 20 H 5.918644 3.589408 2.006451 1.086913 0.000000 21 H 4.621077 2.309531 2.073808 1.093662 1.780026 22 H 4.617774 2.291370 2.074150 1.093617 1.779467 23 H 4.929017 4.280298 2.519497 3.927313 4.404502 24 H 4.275181 4.937565 4.464517 5.720632 6.470581 25 H 4.422583 5.894488 6.181264 7.257706 8.124523 26 H 5.894297 7.868372 8.534518 9.539128 10.462069 27 H 6.535349 8.943234 10.436657 11.133339 12.177601 28 H 7.059480 9.326270 10.389519 11.272732 12.259962 29 H 6.878510 9.199357 10.419926 11.239092 12.247921 21 22 23 24 25 21 H 0.000000 22 H 1.785665 0.000000 23 H 4.406392 4.429559 0.000000 24 H 5.967761 5.998524 2.473443 0.000000 25 H 7.527367 7.221514 4.563959 2.364120 0.000000 26 H 9.689691 9.462342 6.931719 4.546143 2.454203 27 H 10.945571 11.026937 9.393765 7.105779 5.508166 28 H 11.157867 11.283847 8.961523 6.533764 5.010883 29 H 11.222332 11.084741 9.135280 6.764265 4.786135 26 27 28 29 26 H 0.000000 27 H 3.746590 0.000000 28 H 2.989173 1.763454 0.000000 29 H 2.578886 1.767108 1.761024 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] Deg. of freedom 81 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 5.482676 -0.158707 0.030875 2 6 0 3.978667 -0.104124 0.030077 3 6 0 3.307226 1.042985 0.448413 4 6 0 1.923600 1.111102 0.429864 5 6 0 1.157066 0.030115 -0.010147 6 6 0 1.828932 -1.117950 -0.427476 7 6 0 3.214910 -1.182692 -0.404482 8 1 0 3.712172 -2.086670 -0.738633 9 1 0 1.260421 -1.964261 -0.795188 10 6 0 -0.321959 0.101180 -0.029257 11 6 0 -0.983068 1.277015 -0.401488 12 6 0 -2.360902 1.349955 -0.421568 13 6 0 -3.126890 0.239418 -0.066963 14 6 0 -2.491834 -0.939692 0.307037 15 6 0 -1.102145 -0.994938 0.322042 16 1 0 -0.619452 -1.911712 0.639906 17 1 0 -3.058536 -1.813134 0.596914 18 8 0 -4.474137 0.405219 -0.117145 19 6 0 -5.280043 -0.705579 0.210623 20 1 0 -6.309675 -0.375734 0.099088 21 1 0 -5.091102 -1.543693 -0.466107 22 1 0 -5.111155 -1.025622 1.242635 23 1 0 -2.873677 2.255704 -0.718891 24 1 0 -0.402932 2.141292 -0.703021 25 1 0 1.427379 2.005945 0.787183 26 1 0 3.878949 1.893568 0.804144 27 1 0 5.840181 -1.186050 -0.036367 28 1 0 5.891656 0.393485 -0.818792 29 1 0 5.891450 0.286610 0.938986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5927499 0.2384985 0.2229684 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 883.6606858937 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.47D-06 NBF= 489 NBsUse= 486 1.00D-06 EigRej= 9.84D-07 NBFU= 486 Initial guess from the checkpoint file: "/scratch/webmo-13362/124464/Gau-5158.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000336 -0.000004 0.000003 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -617.055181464 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0039 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 0.000004205 0.000081291 -0.000024495 2 6 -0.000017477 -0.000005648 -0.000005929 3 6 -0.000000012 -0.000007392 0.000016057 4 6 0.000004888 -0.000012806 -0.000002792 5 6 0.000018394 0.000014938 -0.000049289 6 6 -0.000028193 0.000010258 -0.000036735 7 6 0.000002007 -0.000009187 0.000061294 8 1 -0.000002780 0.000016257 -0.000010533 9 1 0.000008380 0.000004969 0.000015972 10 6 -0.000083851 -0.000083378 0.000054274 11 6 0.000057156 0.000062198 0.000069611 12 6 -0.000008478 -0.000035192 -0.000012888 13 6 -0.000027397 -0.000066427 -0.000176080 14 6 0.000013762 0.000032214 0.000061902 15 6 0.000023284 0.000022952 -0.000068331 16 1 0.000003420 0.000006399 0.000001953 17 1 0.000012818 0.000010788 0.000020500 18 8 0.000005527 0.000079999 0.000088302 19 6 -0.000016421 -0.000077492 0.000047709 20 1 0.000027191 0.000011511 -0.000007274 21 1 0.000021650 0.000023875 -0.000010778 22 1 0.000004700 0.000019607 -0.000011427 23 1 0.000026322 0.000009902 -0.000012259 24 1 0.000004416 -0.000014396 -0.000007300 25 1 -0.000003829 -0.000007845 -0.000002972 26 1 -0.000006722 -0.000001460 -0.000007591 27 1 -0.000019867 -0.000028931 -0.000001276 28 1 -0.000016425 -0.000042451 0.000009336 29 1 -0.000006668 -0.000014555 0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176080 RMS 0.000038130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102367 RMS 0.000017605 Search for a local minimum. Step number 9 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -7.78D-07 DEPred=-3.64D-07 R= 2.13D+00 Trust test= 2.13D+00 RLast= 6.77D-02 DXMaxT set to 4.04D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00011 0.01001 0.01577 0.01651 0.01818 Eigenvalues --- 0.01875 0.02118 0.02162 0.02190 0.02203 Eigenvalues --- 0.02204 0.02208 0.02215 0.02222 0.02229 Eigenvalues --- 0.02241 0.02242 0.02249 0.02265 0.02304 Eigenvalues --- 0.02543 0.02730 0.07208 0.07316 0.10204 Eigenvalues --- 0.10809 0.13444 0.15994 0.15995 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16009 Eigenvalues --- 0.16018 0.16056 0.16065 0.16646 0.17829 Eigenvalues --- 0.21939 0.22019 0.22979 0.23006 0.23838 Eigenvalues --- 0.24096 0.24791 0.24922 0.25416 0.26311 Eigenvalues --- 0.31812 0.33741 0.34417 0.34509 0.34552 Eigenvalues --- 0.34654 0.35087 0.35151 0.35412 0.35431 Eigenvalues --- 0.35531 0.35644 0.35668 0.35670 0.35689 Eigenvalues --- 0.35875 0.36751 0.38803 0.42760 0.42816 Eigenvalues --- 0.43003 0.44330 0.45751 0.46594 0.46772 Eigenvalues --- 0.47019 0.47294 0.48348 0.48641 0.55191 Eigenvalues --- 0.61938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.89464830D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44482 0.90250 -1.48320 -0.50966 0.64555 Iteration 1 RMS(Cart)= 0.00900751 RMS(Int)= 0.00012883 Iteration 2 RMS(Cart)= 0.00013335 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84404 0.00001 0.00001 0.00002 0.00002 2.84406 R2 2.05951 0.00002 0.00012 0.00004 0.00016 2.05967 R3 2.06501 -0.00004 0.00015 -0.00009 0.00006 2.06507 R4 2.06151 0.00001 -0.00028 0.00001 -0.00027 2.06124 R5 2.63323 0.00001 -0.00019 -0.00003 -0.00022 2.63301 R6 2.62901 0.00001 0.00023 0.00004 0.00026 2.62928 R7 2.61808 -0.00001 0.00023 0.00004 0.00027 2.61834 R8 2.05007 0.00000 -0.00004 -0.00001 -0.00004 2.05003 R9 2.63867 0.00000 -0.00019 -0.00005 -0.00023 2.63844 R10 2.04811 0.00000 0.00002 -0.00001 0.00001 2.04812 R11 2.63454 0.00000 0.00017 0.00005 0.00022 2.63476 R12 2.79841 0.00003 0.00002 0.00003 0.00005 2.79846 R13 2.62234 -0.00003 -0.00024 -0.00006 -0.00030 2.62203 R14 2.04812 0.00000 0.00002 -0.00001 0.00000 2.04812 R15 2.04937 0.00000 0.00003 0.00001 0.00004 2.04942 R16 2.64441 0.00006 0.00023 -0.00008 0.00016 2.64456 R17 2.62772 -0.00004 -0.00021 0.00006 -0.00015 2.62757 R18 2.60765 -0.00006 -0.00028 0.00014 -0.00015 2.60750 R19 2.04794 0.00000 0.00001 -0.00001 0.00000 2.04794 R20 2.63600 -0.00002 0.00013 -0.00010 0.00004 2.63603 R21 2.04555 0.00001 0.00008 -0.00004 0.00004 2.04559 R22 2.62765 -0.00005 -0.00013 0.00001 -0.00012 2.62753 R23 2.56689 0.00010 -0.00004 0.00015 0.00011 2.56699 R24 2.62836 0.00004 0.00021 -0.00009 0.00013 2.62848 R25 2.04237 0.00000 -0.00001 0.00000 -0.00001 2.04237 R26 2.04798 0.00000 0.00001 -0.00001 0.00000 2.04799 R27 2.66632 0.00002 -0.00001 0.00006 0.00005 2.66637 R28 2.05397 0.00000 -0.00001 0.00000 -0.00001 2.05396 R29 2.06672 0.00000 0.00001 -0.00001 -0.00001 2.06672 R30 2.06664 -0.00001 0.00002 -0.00002 0.00000 2.06663 A1 1.94118 -0.00001 -0.00031 -0.00006 -0.00037 1.94081 A2 1.93401 0.00002 -0.00003 0.00001 -0.00002 1.93399 A3 1.93917 -0.00001 0.00030 0.00000 0.00030 1.93947 A4 1.88136 0.00001 -0.00046 0.00003 -0.00043 1.88093 A5 1.88940 -0.00001 0.00012 -0.00002 0.00011 1.88951 A6 1.87627 0.00000 0.00038 0.00004 0.00042 1.87668 A7 2.10742 0.00000 0.00070 0.00010 0.00080 2.10822 A8 2.11843 0.00000 -0.00069 -0.00011 -0.00080 2.11764 A9 2.05721 0.00000 -0.00003 0.00001 -0.00002 2.05719 A10 2.11494 0.00000 -0.00002 0.00000 -0.00003 2.11491 A11 2.08283 0.00000 0.00009 -0.00002 0.00007 2.08289 A12 2.08537 0.00000 -0.00007 0.00002 -0.00004 2.08532 A13 2.11111 -0.00001 0.00001 -0.00002 0.00000 2.11111 A14 2.08683 0.00001 -0.00002 0.00001 -0.00002 2.08681 A15 2.08488 0.00000 0.00000 0.00001 0.00002 2.08489 A16 2.05702 0.00001 0.00001 0.00002 0.00004 2.05706 A17 2.11204 0.00000 0.00007 0.00005 0.00012 2.11216 A18 2.11412 -0.00001 -0.00008 -0.00007 -0.00016 2.11396 A19 2.11156 -0.00001 -0.00003 -0.00001 -0.00005 2.11152 A20 2.08496 -0.00001 -0.00004 -0.00005 -0.00009 2.08487 A21 2.08644 0.00002 0.00008 0.00006 0.00014 2.08658 A22 2.11451 0.00001 0.00006 0.00000 0.00005 2.11456 A23 2.08375 -0.00002 -0.00007 -0.00007 -0.00014 2.08361 A24 2.08489 0.00001 0.00001 0.00008 0.00009 2.08498 A25 2.11251 -0.00004 -0.00007 -0.00002 -0.00009 2.11242 A26 2.11681 0.00002 0.00006 -0.00003 0.00003 2.11685 A27 2.05386 0.00001 0.00001 0.00005 0.00006 2.05391 A28 2.11766 -0.00001 -0.00004 -0.00001 -0.00005 2.11762 A29 2.08429 0.00000 -0.00006 0.00001 -0.00006 2.08424 A30 2.08095 0.00001 0.00010 0.00001 0.00010 2.08105 A31 2.09731 -0.00001 0.00009 -0.00009 0.00000 2.09731 A32 2.11908 -0.00002 0.00010 -0.00012 -0.00001 2.11907 A33 2.06674 0.00002 -0.00019 0.00021 0.00002 2.06676 A34 2.08597 0.00003 -0.00006 0.00011 0.00006 2.08603 A35 2.02426 -0.00003 -0.00002 -0.00003 -0.00005 2.02420 A36 2.17296 0.00000 0.00008 -0.00008 0.00000 2.17295 A37 2.08623 -0.00001 0.00001 -0.00003 -0.00002 2.08621 A38 2.11527 -0.00002 0.00008 -0.00014 -0.00006 2.11521 A39 2.08163 0.00003 -0.00009 0.00016 0.00008 2.08171 A40 2.12534 -0.00002 -0.00001 -0.00003 -0.00005 2.12530 A41 2.08406 0.00001 0.00008 -0.00004 0.00003 2.08410 A42 2.07348 0.00001 -0.00006 0.00008 0.00001 2.07350 A43 2.05086 -0.00001 0.00019 -0.00017 0.00002 2.05088 A44 1.85285 -0.00002 -0.00005 -0.00003 -0.00008 1.85277 A45 1.94002 -0.00003 -0.00011 -0.00003 -0.00014 1.93988 A46 1.94057 0.00000 0.00010 -0.00003 0.00007 1.94063 A47 1.90998 0.00002 0.00007 0.00003 0.00010 1.91008 A48 1.90915 0.00002 0.00004 0.00000 0.00005 1.90920 A49 1.91025 0.00002 -0.00005 0.00005 0.00001 1.91026 D1 2.85086 -0.00002 -0.02742 -0.00404 -0.03146 2.81940 D2 -0.30777 -0.00002 -0.02847 -0.00412 -0.03259 -0.34036 D3 -1.33991 0.00000 -0.02822 -0.00403 -0.03226 -1.37216 D4 1.78465 0.00000 -0.02927 -0.00411 -0.03339 1.75126 D5 0.74479 0.00000 -0.02757 -0.00398 -0.03155 0.71324 D6 -2.41384 0.00000 -0.02862 -0.00406 -0.03268 -2.44652 D7 3.12223 0.00001 -0.00127 0.00001 -0.00127 3.12097 D8 -0.03021 0.00000 -0.00147 0.00002 -0.00145 -0.03166 D9 -0.00290 0.00000 -0.00025 0.00009 -0.00017 -0.00307 D10 3.12784 0.00000 -0.00046 0.00010 -0.00035 3.12748 D11 -3.11970 0.00000 0.00120 0.00010 0.00130 -3.11840 D12 0.01307 -0.00001 0.00152 -0.00009 0.00143 0.01449 D13 0.00533 0.00000 0.00019 0.00002 0.00021 0.00553 D14 3.13809 -0.00001 0.00051 -0.00017 0.00034 3.13843 D15 -0.00047 0.00000 0.00013 -0.00009 0.00004 -0.00043 D16 3.11180 0.00000 -0.00014 -0.00003 -0.00017 3.11163 D17 -3.13120 0.00000 0.00034 -0.00011 0.00023 -3.13097 D18 -0.01893 0.00000 0.00006 -0.00004 0.00002 -0.01891 D19 0.00149 0.00000 0.00006 -0.00001 0.00005 0.00153 D20 3.14057 0.00000 -0.00037 0.00015 -0.00022 3.14036 D21 -3.11082 0.00000 0.00033 -0.00008 0.00025 -3.11056 D22 0.02827 0.00000 -0.00009 0.00008 -0.00001 0.02826 D23 0.00092 0.00000 -0.00012 0.00012 0.00000 0.00092 D24 -3.11757 0.00000 -0.00047 0.00012 -0.00035 -3.11792 D25 -3.13816 0.00000 0.00030 -0.00004 0.00026 -3.13790 D26 0.02654 0.00000 -0.00004 -0.00005 -0.00009 0.02645 D27 0.67574 0.00000 0.00068 -0.00025 0.00043 0.67617 D28 -2.46503 0.00000 0.00056 -0.00033 0.00023 -2.46480 D29 -2.46844 0.00000 0.00024 -0.00008 0.00016 -2.46828 D30 0.67397 0.00000 0.00013 -0.00016 -0.00004 0.67393 D31 -0.00443 0.00000 0.00000 -0.00013 -0.00013 -0.00456 D32 -3.13719 0.00000 -0.00032 0.00006 -0.00026 -3.13745 D33 3.11404 0.00000 0.00034 -0.00013 0.00022 3.11426 D34 -0.01872 0.00000 0.00002 0.00006 0.00009 -0.01863 D35 3.14148 0.00000 -0.00020 -0.00006 -0.00026 3.14122 D36 0.02567 -0.00001 -0.00011 -0.00013 -0.00024 0.02543 D37 -0.00090 0.00000 -0.00008 0.00001 -0.00007 -0.00097 D38 -3.11671 0.00000 0.00001 -0.00006 -0.00005 -3.11676 D39 -3.14101 0.00000 0.00017 0.00011 0.00027 -3.14073 D40 0.02701 0.00000 0.00020 0.00006 0.00026 0.02727 D41 0.00137 0.00000 0.00005 0.00003 0.00008 0.00146 D42 -3.11379 0.00000 0.00008 -0.00001 0.00007 -3.11372 D43 -0.00007 0.00000 0.00002 -0.00005 -0.00003 -0.00010 D44 -3.13066 0.00000 0.00017 -0.00005 0.00013 -3.13053 D45 3.11579 0.00000 -0.00008 0.00002 -0.00006 3.11574 D46 -0.01479 0.00000 0.00008 0.00002 0.00010 -0.01469 D47 0.00060 0.00000 0.00009 0.00004 0.00013 0.00072 D48 -3.14118 0.00000 -0.00036 0.00022 -0.00013 -3.14132 D49 3.13151 0.00000 -0.00006 0.00004 -0.00003 3.13148 D50 -0.01027 0.00000 -0.00051 0.00022 -0.00029 -0.01056 D51 -0.00014 0.00000 -0.00012 0.00001 -0.00012 -0.00025 D52 3.13021 0.00000 -0.00026 0.00005 -0.00022 3.13000 D53 -3.14153 0.00000 0.00036 -0.00019 0.00017 -3.14136 D54 -0.01118 0.00000 0.00022 -0.00015 0.00007 -0.01111 D55 3.12103 0.00002 -0.00367 0.00070 -0.00298 3.11806 D56 -0.02075 0.00002 -0.00414 0.00089 -0.00325 -0.02401 D57 -0.00087 0.00000 0.00005 -0.00004 0.00001 -0.00086 D58 3.11444 0.00000 0.00002 0.00000 0.00002 3.11447 D59 -3.13144 0.00000 0.00019 -0.00008 0.00011 -3.13133 D60 -0.01612 0.00000 0.00016 -0.00003 0.00012 -0.01600 D61 -3.12954 -0.00001 0.00308 -0.00068 0.00240 -3.12714 D62 -1.05401 -0.00001 0.00307 -0.00067 0.00240 -1.05161 D63 1.07881 -0.00002 0.00301 -0.00065 0.00236 1.08117 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.061989 0.001800 NO RMS Displacement 0.009008 0.001200 NO Predicted change in Energy=-8.161799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008073 0.006416 0.001921 2 6 0 -0.004645 0.007857 1.506927 3 6 0 1.193880 0.013489 2.217472 4 6 0 1.206340 0.039302 3.602743 5 6 0 0.015567 0.061038 4.331414 6 6 0 -1.183691 0.054024 3.620305 7 6 0 -1.191333 0.025225 2.233104 8 1 0 -2.138475 0.024293 1.704831 9 1 0 -2.123150 0.092800 4.159357 10 6 0 0.027320 0.087068 5.812022 11 6 0 0.973885 0.842946 6.512809 12 6 0 0.990184 0.871985 7.892238 13 6 0 0.052082 0.139683 8.619924 14 6 0 -0.897600 -0.619314 7.945145 15 6 0 -0.898791 -0.637266 6.554327 16 1 0 -1.628014 -1.252848 6.040712 17 1 0 -1.630195 -1.205253 8.481852 18 8 0 0.145733 0.229917 9.972079 19 6 0 -0.805591 -0.474818 10.739669 20 1 0 -0.570951 -0.264149 11.779830 21 1 0 -1.821121 -0.133862 10.519360 22 1 0 -0.736676 -1.551847 10.562884 23 1 0 1.715355 1.464167 8.435572 24 1 0 1.694331 1.436590 5.962356 25 1 0 2.153186 0.014861 4.129571 26 1 0 2.133268 -0.013074 1.675532 27 1 0 -0.971505 -0.319715 -0.389722 28 1 0 0.188470 1.008286 -0.387713 29 1 0 0.763234 -0.656487 -0.392290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505010 0.000000 3 C 2.520596 1.393330 0.000000 4 C 3.800237 2.420727 1.385568 0.000000 5 C 4.329902 2.825060 2.420626 1.396200 0.000000 6 C 3.804871 2.420464 2.760874 2.390142 1.394255 7 C 2.525597 1.391353 2.385293 2.761331 2.420908 8 H 2.727423 2.143051 3.371573 3.845788 3.397085 9 H 4.665328 3.395683 3.844463 3.376120 2.145862 10 C 5.810768 4.305942 3.779823 2.504652 1.480883 11 C 6.637445 5.168534 4.380218 3.027930 2.507636 12 C 8.000177 6.519862 5.742950 4.374912 3.779813 13 C 8.619243 7.114445 6.504692 5.149223 4.289387 14 C 8.017331 6.530035 6.130332 4.869989 3.788905 15 C 6.643924 5.166423 4.859122 3.687976 2.503002 16 H 6.377849 4.977943 4.917709 3.955618 2.710970 17 H 8.718294 7.263858 6.978767 5.779321 4.640922 18 O 9.973848 8.469399 7.828114 6.459850 5.644693 19 C 10.778073 9.279979 8.767221 7.432893 6.482837 20 H 11.794456 10.292096 9.727816 8.373506 7.478547 21 H 10.673488 9.194760 8.833645 7.552158 6.457715 22 H 10.700140 9.218400 8.707653 7.399367 6.480624 23 H 8.730505 7.285971 6.406338 5.064146 4.658558 24 H 6.361631 4.977815 4.037303 2.785376 2.714841 25 H 4.659250 3.396255 2.139251 1.083819 2.147624 26 H 2.717847 2.144653 1.084829 2.139177 3.397625 27 H 1.089930 2.153926 3.405492 4.561982 4.838224 28 H 1.092789 2.151235 2.964365 4.230689 4.816361 29 H 1.090760 2.153605 2.728586 4.079308 4.836034 6 7 8 9 10 6 C 0.000000 7 C 1.387520 0.000000 8 H 2.140452 1.084505 0.000000 9 H 1.083819 2.140864 2.455529 0.000000 10 C 2.504249 3.781215 4.643665 2.712169 0.000000 11 C 3.693794 4.865461 5.785640 3.961450 1.399442 12 C 4.862532 6.123873 6.985062 4.922843 2.422912 13 C 5.150793 6.507737 7.254679 4.962912 2.808504 14 C 4.386283 5.755790 6.394960 4.042434 2.429952 15 C 3.027794 4.381488 5.048969 2.787101 1.390453 16 H 2.786344 4.040054 4.548794 2.365465 2.141917 17 H 5.041804 6.383849 6.906384 4.540034 3.397859 18 O 6.491790 7.856295 8.579468 6.241343 4.164193 19 C 7.148985 8.529976 9.146255 6.734884 5.029032 20 H 8.188684 9.571238 10.200291 7.785137 6.007997 21 H 6.930987 8.311677 8.821657 6.371203 5.062072 22 H 7.139892 8.489941 9.105732 6.755171 5.083348 23 H 5.794806 6.999286 7.888480 5.907689 3.410114 24 H 3.959760 4.922024 5.900127 4.430546 2.150054 25 H 3.375743 3.844803 4.929281 4.277151 2.712040 26 H 3.845629 3.371250 4.272007 4.929269 4.642800 27 H 4.032991 2.654529 2.422254 4.710687 6.294819 28 H 4.342540 3.120730 3.280497 5.182427 6.269874 29 H 4.516222 3.343316 3.644351 5.441519 6.291893 11 12 13 14 15 11 C 0.000000 12 C 1.379831 0.000000 13 C 2.405044 1.394929 0.000000 14 C 2.773490 2.406346 1.390431 0.000000 15 C 2.387397 2.763344 2.403019 1.390934 0.000000 16 H 3.374183 3.846820 3.378491 2.135822 1.083748 17 H 3.854021 3.395430 2.158233 1.080775 2.138437 18 O 3.609458 2.334756 1.358394 2.432734 3.677507 19 C 4.771728 3.625817 2.367812 2.799770 4.189530 20 H 5.599437 4.340659 3.245960 3.864926 5.249055 21 H 4.981834 3.977051 2.681711 2.777613 4.101901 22 H 5.006412 3.998670 2.694162 2.783536 4.114762 23 H 2.152374 1.082480 2.134179 3.377713 3.845629 24 H 1.083722 2.130504 3.382546 3.856980 3.372771 25 H 2.785013 4.030496 4.959183 4.926264 3.952123 26 H 5.047394 6.382586 7.251155 6.990117 5.778030 27 H 7.265071 8.594140 9.079234 8.340577 6.951686 28 H 6.947044 8.319791 9.050448 8.559507 7.216779 29 H 7.069162 8.427404 9.075220 8.501327 7.142701 16 17 18 19 20 16 H 0.000000 17 H 2.441605 0.000000 18 O 4.560747 2.726610 0.000000 19 C 4.833416 2.512219 1.410980 0.000000 20 H 5.918816 3.589475 2.006416 1.086910 0.000000 21 H 4.620357 2.309928 2.073733 1.093659 1.780081 22 H 4.618866 2.291112 2.074218 1.093615 1.779492 23 H 4.929061 4.280262 2.519511 3.927301 4.404354 24 H 4.275183 4.937576 4.464537 5.720648 6.470474 25 H 4.422333 5.894489 6.181506 7.258619 8.125592 26 H 5.893987 7.868350 8.534754 9.539847 10.462920 27 H 6.530867 8.939959 10.436341 11.131708 12.176269 28 H 7.052446 9.320756 10.389080 11.269711 12.257444 29 H 6.888921 9.207608 10.420516 11.243430 12.251306 21 22 23 24 25 21 H 0.000000 22 H 1.785665 0.000000 23 H 4.404830 4.431056 0.000000 24 H 5.965820 6.000451 2.473460 0.000000 25 H 7.526396 7.224500 4.564409 2.364521 0.000000 26 H 9.688399 9.465169 6.932174 4.546542 2.454279 27 H 10.943694 11.024195 9.396130 7.109161 5.504511 28 H 11.149314 11.283872 8.966023 6.540217 5.025222 29 H 11.225690 11.093567 9.128793 6.754956 4.778065 26 27 28 29 26 H 0.000000 27 H 3.741513 0.000000 28 H 3.013701 1.763274 0.000000 29 H 2.562588 1.767128 1.761205 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] Deg. of freedom 81 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 5.482650 -0.159392 0.028999 2 6 0 3.978658 -0.104045 0.030270 3 6 0 3.307466 1.043111 0.448486 4 6 0 1.923705 1.111392 0.430027 5 6 0 1.157087 0.030513 -0.009715 6 6 0 1.828803 -1.117835 -0.426898 7 6 0 3.214615 -1.182729 -0.403946 8 1 0 3.711848 -2.086894 -0.737706 9 1 0 1.260035 -1.964196 -0.794102 10 6 0 -0.321975 0.101480 -0.028538 11 6 0 -0.983162 1.277224 -0.401226 12 6 0 -2.360924 1.350032 -0.421355 13 6 0 -3.126829 0.239524 -0.066404 14 6 0 -2.491770 -0.939343 0.308127 15 6 0 -1.102012 -0.994503 0.323202 16 1 0 -0.619262 -1.911111 0.641465 17 1 0 -3.058500 -1.812615 0.598447 18 8 0 -4.474136 0.405308 -0.116530 19 6 0 -5.280041 -0.706475 0.208000 20 1 0 -6.309614 -0.377083 0.094627 21 1 0 -5.088970 -1.543475 -0.469504 22 1 0 -5.113218 -1.027863 1.239927 23 1 0 -2.873770 2.255618 -0.719125 24 1 0 -0.403002 2.141381 -0.703055 25 1 0 1.427623 2.006284 0.787423 26 1 0 3.879256 1.893612 0.804236 27 1 0 5.839153 -1.188772 -0.006090 28 1 0 5.889677 0.364302 -0.839483 29 1 0 5.894201 0.314620 0.921016 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5926655 0.2385029 0.2229681 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 883.6601656003 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.47D-06 NBF= 489 NBsUse= 486 1.00D-06 EigRej= 9.89D-07 NBFU= 486 Initial guess from the checkpoint file: "/scratch/webmo-13362/124464/Gau-5158.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000405 -0.000004 0.000004 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -617.055182282 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0039 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 -0.000044000 0.000063100 -0.000027908 2 6 0.000008453 0.000007517 0.000005587 3 6 -0.000007537 -0.000009426 0.000000721 4 6 -0.000004229 -0.000009521 0.000006599 5 6 0.000027231 0.000005678 -0.000027130 6 6 -0.000024515 0.000001937 -0.000030533 7 6 -0.000010006 -0.000005564 0.000042160 8 1 -0.000004848 0.000014175 -0.000005056 9 1 0.000005927 0.000007137 0.000007722 10 6 -0.000021605 -0.000025389 0.000026547 11 6 0.000020903 0.000025025 0.000001516 12 6 0.000005592 -0.000018856 0.000034078 13 6 0.000007583 -0.000071367 -0.000116848 14 6 -0.000002331 0.000022012 0.000021231 15 6 -0.000002816 0.000007342 -0.000009941 16 1 0.000003117 0.000007623 0.000005015 17 1 0.000007021 0.000009475 0.000015427 18 8 -0.000014950 0.000093085 0.000057709 19 6 0.000002666 -0.000063606 0.000018917 20 1 0.000022506 0.000002572 -0.000002426 21 1 0.000017179 0.000020000 0.000001977 22 1 0.000004213 0.000018867 -0.000009992 23 1 0.000018479 -0.000001613 -0.000014711 24 1 0.000004012 -0.000011368 -0.000004142 25 1 -0.000004894 -0.000008970 -0.000006063 26 1 -0.000008596 -0.000001986 -0.000006593 27 1 -0.000007473 -0.000015718 0.000000405 28 1 -0.000015015 -0.000056147 0.000022615 29 1 0.000017933 -0.000006015 -0.000006884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116848 RMS 0.000026526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062026 RMS 0.000012067 Search for a local minimum. Step number 10 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -8.19D-07 DEPred=-8.16D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.95D-02 DXMaxT set to 4.04D-01 ITU= 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- -0.00009 0.00975 0.01569 0.01675 0.01812 Eigenvalues --- 0.01892 0.02089 0.02140 0.02191 0.02200 Eigenvalues --- 0.02203 0.02206 0.02214 0.02221 0.02225 Eigenvalues --- 0.02237 0.02242 0.02243 0.02262 0.02327 Eigenvalues --- 0.02571 0.02769 0.07096 0.07274 0.10205 Eigenvalues --- 0.10816 0.13800 0.15552 0.15993 0.15995 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.16001 Eigenvalues --- 0.16023 0.16057 0.16088 0.16498 0.17568 Eigenvalues --- 0.21892 0.22028 0.22622 0.22990 0.23238 Eigenvalues --- 0.24087 0.24127 0.24833 0.25003 0.25513 Eigenvalues --- 0.31730 0.33947 0.34367 0.34508 0.34552 Eigenvalues --- 0.34725 0.35014 0.35146 0.35343 0.35431 Eigenvalues --- 0.35533 0.35614 0.35666 0.35679 0.35697 Eigenvalues --- 0.35954 0.38315 0.38656 0.42335 0.42772 Eigenvalues --- 0.43160 0.43348 0.45634 0.46424 0.46673 Eigenvalues --- 0.46924 0.47267 0.48340 0.49424 0.51631 Eigenvalues --- 0.60713 Eigenvalue 1 is -8.80D-05 should be greater than 0.000000 Eigenvector: D4 D6 D2 D3 D5 1 -0.41956 -0.41340 -0.40851 -0.40519 -0.39904 D1 D56 D55 D63 D62 1 -0.39414 -0.03845 -0.03770 0.02870 0.02870 Use linear search instead of GDIIS. RFO step: Lambda=-1.04202127D-04 EMin=-1.00000000D-04 I= 1 Eig= -1.00D-04 Dot1= 1.25D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.25D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.90D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05694372 RMS(Int)= 0.01090244 Iteration 2 RMS(Cart)= 0.01402131 RMS(Int)= 0.00032127 Iteration 3 RMS(Cart)= 0.00034722 RMS(Int)= 0.00000505 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84406 0.00001 0.00000 0.00004 0.00004 2.84410 R2 2.05967 0.00000 0.00000 0.00081 0.00081 2.06048 R3 2.06507 -0.00006 0.00000 0.00026 0.00026 2.06533 R4 2.06124 0.00002 0.00000 -0.00174 -0.00174 2.05949 R5 2.63301 0.00000 0.00000 -0.00190 -0.00190 2.63111 R6 2.62928 0.00001 0.00000 0.00203 0.00203 2.63130 R7 2.61834 0.00000 0.00000 0.00209 0.00209 2.62044 R8 2.05003 0.00000 0.00000 -0.00035 -0.00035 2.04968 R9 2.63844 -0.00001 0.00000 -0.00180 -0.00180 2.63663 R10 2.04812 0.00000 0.00000 -0.00001 -0.00001 2.04811 R11 2.63476 0.00001 0.00000 0.00179 0.00178 2.63654 R12 2.79846 0.00002 0.00000 0.00002 0.00002 2.79848 R13 2.62203 -0.00003 0.00000 -0.00216 -0.00216 2.61987 R14 2.04812 0.00000 0.00000 0.00002 0.00002 2.04814 R15 2.04942 0.00000 0.00000 0.00030 0.00030 2.04972 R16 2.64456 0.00001 0.00000 0.00019 0.00019 2.64475 R17 2.62757 0.00000 0.00000 -0.00016 -0.00016 2.62741 R18 2.60750 -0.00001 0.00000 -0.00014 -0.00014 2.60736 R19 2.04794 0.00000 0.00000 -0.00002 -0.00002 2.04792 R20 2.63603 -0.00002 0.00000 0.00004 0.00004 2.63607 R21 2.04559 0.00000 0.00000 0.00006 0.00006 2.04565 R22 2.62753 -0.00003 0.00000 -0.00012 -0.00012 2.62742 R23 2.56699 0.00006 0.00000 0.00003 0.00003 2.56703 R24 2.62848 0.00001 0.00000 0.00011 0.00011 2.62859 R25 2.04237 0.00000 0.00000 0.00000 0.00000 2.04236 R26 2.04799 -0.00001 0.00000 0.00001 0.00001 2.04800 R27 2.66637 0.00001 0.00000 0.00003 0.00003 2.66640 R28 2.05396 0.00000 0.00000 0.00000 0.00000 2.05396 R29 2.06672 0.00000 0.00000 -0.00002 -0.00002 2.06670 R30 2.06663 -0.00001 0.00000 0.00000 0.00000 2.06663 A1 1.94081 0.00001 0.00000 -0.00183 -0.00184 1.93897 A2 1.93399 0.00000 0.00000 -0.00140 -0.00141 1.93258 A3 1.93947 -0.00001 0.00000 0.00263 0.00263 1.94210 A4 1.88093 0.00001 0.00000 -0.00356 -0.00357 1.87736 A5 1.88951 0.00000 0.00000 0.00189 0.00189 1.89139 A6 1.87668 0.00000 0.00000 0.00230 0.00230 1.87899 A7 2.10822 0.00000 0.00000 0.00605 0.00604 2.11426 A8 2.11764 0.00000 0.00000 -0.00612 -0.00613 2.11150 A9 2.05719 0.00000 0.00000 -0.00006 -0.00007 2.05713 A10 2.11491 0.00000 0.00000 -0.00019 -0.00018 2.11473 A11 2.08289 0.00000 0.00000 0.00057 0.00056 2.08346 A12 2.08532 0.00000 0.00000 -0.00039 -0.00039 2.08493 A13 2.11111 -0.00001 0.00000 0.00012 0.00012 2.11123 A14 2.08681 0.00000 0.00000 -0.00036 -0.00036 2.08645 A15 2.08489 0.00000 0.00000 0.00021 0.00021 2.08511 A16 2.05706 0.00001 0.00000 0.00002 0.00002 2.05708 A17 2.11216 0.00000 0.00000 0.00095 0.00095 2.11311 A18 2.11396 -0.00001 0.00000 -0.00098 -0.00098 2.11299 A19 2.11152 0.00000 0.00000 -0.00013 -0.00014 2.11138 A20 2.08487 -0.00001 0.00000 -0.00030 -0.00030 2.08457 A21 2.08658 0.00001 0.00000 0.00047 0.00047 2.08705 A22 2.11456 0.00000 0.00000 0.00023 0.00024 2.11480 A23 2.08361 -0.00001 0.00000 -0.00064 -0.00064 2.08297 A24 2.08498 0.00001 0.00000 0.00041 0.00041 2.08539 A25 2.11242 -0.00002 0.00000 0.00007 0.00007 2.11250 A26 2.11685 0.00002 0.00000 -0.00014 -0.00014 2.11671 A27 2.05391 0.00001 0.00000 0.00006 0.00006 2.05398 A28 2.11762 -0.00001 0.00000 -0.00007 -0.00007 2.11754 A29 2.08424 0.00000 0.00000 -0.00011 -0.00011 2.08413 A30 2.08105 0.00001 0.00000 0.00017 0.00017 2.08122 A31 2.09731 -0.00001 0.00000 0.00002 0.00002 2.09733 A32 2.11907 -0.00001 0.00000 -0.00002 -0.00002 2.11905 A33 2.06676 0.00002 0.00000 -0.00001 -0.00001 2.06675 A34 2.08603 0.00003 0.00000 0.00003 0.00003 2.08606 A35 2.02420 -0.00002 0.00000 0.00008 0.00008 2.02428 A36 2.17295 0.00000 0.00000 -0.00011 -0.00011 2.17285 A37 2.08621 -0.00001 0.00000 0.00000 0.00000 2.08621 A38 2.11521 -0.00001 0.00000 -0.00017 -0.00017 2.11504 A39 2.08171 0.00002 0.00000 0.00017 0.00017 2.08188 A40 2.12530 -0.00001 0.00000 -0.00004 -0.00004 2.12526 A41 2.08410 0.00000 0.00000 0.00010 0.00010 2.08419 A42 2.07350 0.00001 0.00000 -0.00004 -0.00004 2.07345 A43 2.05088 -0.00002 0.00000 0.00014 0.00014 2.05101 A44 1.85277 -0.00001 0.00000 -0.00009 -0.00009 1.85269 A45 1.93988 -0.00002 0.00000 -0.00033 -0.00033 1.93955 A46 1.94063 -0.00001 0.00000 0.00066 0.00066 1.94129 A47 1.91008 0.00001 0.00000 0.00025 0.00025 1.91033 A48 1.90920 0.00001 0.00000 -0.00032 -0.00032 1.90888 A49 1.91026 0.00001 0.00000 -0.00018 -0.00018 1.91008 D1 2.81940 -0.00001 0.00000 -0.23648 -0.23649 2.58291 D2 -0.34036 -0.00001 0.00000 -0.24510 -0.24511 -0.58547 D3 -1.37216 0.00000 0.00000 -0.24311 -0.24311 -1.61527 D4 1.75126 0.00000 0.00000 -0.25173 -0.25173 1.49953 D5 0.71324 -0.00002 0.00000 -0.23942 -0.23942 0.47382 D6 -2.44652 -0.00001 0.00000 -0.24804 -0.24804 -2.69456 D7 3.12097 0.00000 0.00000 -0.01022 -0.01025 3.11072 D8 -0.03166 0.00000 0.00000 -0.01162 -0.01164 -0.04330 D9 -0.00307 0.00000 0.00000 -0.00182 -0.00182 -0.00489 D10 3.12748 0.00000 0.00000 -0.00322 -0.00322 3.12427 D11 -3.11840 0.00000 0.00000 0.01075 0.01073 -3.10768 D12 0.01449 -0.00001 0.00000 0.01157 0.01154 0.02604 D13 0.00553 0.00000 0.00000 0.00244 0.00244 0.00798 D14 3.13843 -0.00001 0.00000 0.00325 0.00326 -3.14149 D15 -0.00043 -0.00001 0.00000 -0.00016 -0.00017 -0.00060 D16 3.11163 0.00000 0.00000 -0.00123 -0.00123 3.11040 D17 -3.13097 0.00000 0.00000 0.00124 0.00122 -3.12975 D18 -0.01891 0.00000 0.00000 0.00016 0.00016 -0.01875 D19 0.00153 0.00000 0.00000 0.00154 0.00155 0.00308 D20 3.14036 0.00001 0.00000 -0.00057 -0.00057 3.13978 D21 -3.11056 0.00000 0.00000 0.00263 0.00262 -3.10794 D22 0.02826 0.00000 0.00000 0.00051 0.00050 0.02876 D23 0.00092 0.00000 0.00000 -0.00093 -0.00093 -0.00001 D24 -3.11792 0.00000 0.00000 -0.00291 -0.00291 -3.12083 D25 -3.13790 0.00000 0.00000 0.00119 0.00119 -3.13671 D26 0.02645 0.00000 0.00000 -0.00079 -0.00080 0.02565 D27 0.67617 -0.00001 0.00000 -0.00115 -0.00115 0.67502 D28 -2.46480 -0.00001 0.00000 -0.00285 -0.00285 -2.46765 D29 -2.46828 0.00000 0.00000 -0.00334 -0.00334 -2.47162 D30 0.67393 -0.00001 0.00000 -0.00504 -0.00504 0.66890 D31 -0.00456 0.00000 0.00000 -0.00109 -0.00109 -0.00565 D32 -3.13745 0.00000 0.00000 -0.00189 -0.00190 -3.13935 D33 3.11426 -0.00001 0.00000 0.00089 0.00089 3.11515 D34 -0.01863 0.00000 0.00000 0.00008 0.00007 -0.01856 D35 3.14122 0.00000 0.00000 -0.00146 -0.00146 3.13976 D36 0.02543 0.00000 0.00000 -0.00120 -0.00120 0.02423 D37 -0.00097 0.00000 0.00000 0.00017 0.00017 -0.00080 D38 -3.11676 0.00000 0.00000 0.00044 0.00044 -3.11633 D39 -3.14073 0.00000 0.00000 0.00170 0.00170 -3.13903 D40 0.02727 0.00000 0.00000 0.00134 0.00134 0.02861 D41 0.00146 0.00000 0.00000 0.00006 0.00006 0.00152 D42 -3.11372 0.00000 0.00000 -0.00030 -0.00030 -3.11402 D43 -0.00010 0.00000 0.00000 -0.00037 -0.00037 -0.00047 D44 -3.13053 0.00000 0.00000 0.00045 0.00045 -3.13009 D45 3.11574 0.00000 0.00000 -0.00063 -0.00063 3.11511 D46 -0.01469 0.00000 0.00000 0.00018 0.00018 -0.01451 D47 0.00072 0.00000 0.00000 0.00032 0.00032 0.00104 D48 -3.14132 0.00001 0.00000 -0.00011 -0.00011 -3.14143 D49 3.13148 0.00000 0.00000 -0.00047 -0.00047 3.13102 D50 -0.01056 0.00001 0.00000 -0.00090 -0.00090 -0.01145 D51 -0.00025 0.00000 0.00000 -0.00009 -0.00009 -0.00034 D52 3.13000 0.00000 0.00000 -0.00031 -0.00031 3.12969 D53 -3.14136 0.00000 0.00000 0.00038 0.00038 -3.14098 D54 -0.01111 0.00000 0.00000 0.00016 0.00016 -0.01095 D55 3.11806 0.00003 0.00000 -0.02262 -0.02262 3.09544 D56 -0.02401 0.00003 0.00000 -0.02307 -0.02307 -0.04708 D57 -0.00086 0.00000 0.00000 -0.00011 -0.00011 -0.00097 D58 3.11447 0.00000 0.00000 0.00026 0.00026 3.11473 D59 -3.13133 0.00000 0.00000 0.00011 0.00011 -3.13122 D60 -0.01600 0.00000 0.00000 0.00048 0.00048 -0.01552 D61 -3.12714 -0.00002 0.00000 0.01715 0.01715 -3.10999 D62 -1.05161 -0.00002 0.00000 0.01722 0.01722 -1.03439 D63 1.08117 -0.00002 0.00000 0.01722 0.01722 1.09839 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.480650 0.001800 NO RMS Displacement 0.068788 0.001200 NO Predicted change in Energy=-2.838465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017243 0.020192 0.002064 2 6 0 -0.002157 0.006053 1.506953 3 6 0 1.196723 -0.001402 2.214906 4 6 0 1.211589 0.022195 3.601301 5 6 0 0.023121 0.054927 4.331497 6 6 0 -1.178180 0.059308 3.621963 7 6 0 -1.188254 0.031986 2.235892 8 1 0 -2.136154 0.038206 1.708691 9 1 0 -2.116227 0.104045 4.163026 10 6 0 0.036172 0.077881 5.812152 11 6 0 0.991958 0.821336 6.513910 12 6 0 1.008310 0.848688 7.893299 13 6 0 0.060801 0.127604 8.620036 14 6 0 -0.898057 -0.618822 7.944338 15 6 0 -0.899049 -0.635534 6.553448 16 1 0 -1.635938 -1.241316 6.039113 17 1 0 -1.637890 -1.196122 8.480474 18 8 0 0.155309 0.215043 9.972333 19 6 0 -0.821506 -0.455309 10.738733 20 1 0 -0.591569 -0.237946 11.778565 21 1 0 -1.825473 -0.090716 10.503799 22 1 0 -0.779426 -1.535954 10.576170 23 1 0 1.740399 1.431629 8.437411 24 1 0 1.719565 1.406752 5.964087 25 1 0 2.159085 -0.013707 4.126293 26 1 0 2.134976 -0.037856 1.671950 27 1 0 -0.884109 -0.514831 -0.386743 28 1 0 -0.065879 1.044974 -0.374693 29 1 0 0.882124 -0.439988 -0.406737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505030 0.000000 3 C 2.524054 1.392324 0.000000 4 C 3.803227 2.420689 1.386675 0.000000 5 C 4.329760 2.825080 2.420840 1.395247 0.000000 6 C 3.801706 2.420564 2.761097 2.390147 1.395199 7 C 2.522180 1.392426 2.385303 2.761102 2.420643 8 H 2.720787 2.143753 3.371334 3.845727 3.397331 9 H 4.661155 3.396118 3.844727 3.375884 2.146533 10 C 5.810620 4.305969 3.780653 2.504510 1.480891 11 C 6.638105 5.169387 4.381809 3.028226 2.507779 12 C 8.000610 6.520468 5.744763 4.375576 3.779827 13 C 8.618995 7.114400 6.506354 5.150061 4.289321 14 C 8.016475 6.529397 6.131533 4.870676 3.788816 15 C 6.642905 5.165575 4.859766 3.688167 2.502839 16 H 6.376326 4.976509 4.917917 3.955730 2.710844 17 H 8.717187 7.262977 6.979951 5.780152 4.640915 18 O 9.973665 8.469423 7.830010 6.460880 5.644656 19 C 10.777244 9.279545 8.771254 7.436695 6.482778 20 H 11.793322 10.291402 9.732292 8.377751 7.478131 21 H 10.656849 9.180255 8.823117 7.541948 6.444830 22 H 10.715140 9.232152 8.727585 7.418947 6.493915 23 H 8.731354 7.286976 6.408489 5.064989 4.658636 24 H 6.362764 4.979189 4.038888 2.785282 2.714904 25 H 4.663347 3.395924 2.140021 1.083814 2.146895 26 H 2.724690 2.143943 1.084642 2.139776 3.397312 27 H 1.090357 2.152962 3.370764 4.537052 4.838334 28 H 1.092927 2.150351 3.065141 4.299596 4.810024 29 H 1.089838 2.154789 2.676630 4.048028 4.840835 6 7 8 9 10 6 C 0.000000 7 C 1.386376 0.000000 8 H 2.139806 1.084663 0.000000 9 H 1.083828 2.140133 2.455298 0.000000 10 C 2.504381 3.780339 4.643164 2.711664 0.000000 11 C 3.695070 4.865987 5.786925 3.962571 1.399541 12 C 4.862939 6.123574 6.985264 4.922618 2.422884 13 C 5.149804 6.505888 7.252675 4.960338 2.808432 14 C 4.384205 5.752749 6.391233 4.037920 2.429896 15 C 3.025612 4.378415 5.045397 2.782556 1.390366 16 H 2.782765 4.035617 4.543120 2.358045 2.141903 17 H 5.039104 6.380064 6.901368 4.534269 3.397868 18 O 6.490735 7.854374 8.577287 6.238609 4.164145 19 C 7.144261 8.524685 9.138573 6.725259 5.029026 20 H 8.183070 9.565119 10.191387 7.774186 6.007652 21 H 6.913839 8.293334 8.801538 6.350423 5.050317 22 H 7.145968 8.496223 9.107737 6.753151 5.095638 23 H 5.795681 6.999632 7.889548 5.908165 3.410133 24 H 3.962080 4.923904 5.903209 4.433302 2.150068 25 H 3.375946 3.844526 4.929155 4.277090 2.712428 26 H 3.845646 3.371463 4.271965 4.929332 4.643236 27 H 4.060275 2.696244 2.502861 4.754106 6.294802 28 H 4.264037 3.016791 3.104853 5.067560 6.262806 29 H 4.552425 3.390091 3.716680 5.492614 6.297492 11 12 13 14 15 11 C 0.000000 12 C 1.379758 0.000000 13 C 2.405013 1.394949 0.000000 14 C 2.773506 2.406331 1.390370 0.000000 15 C 2.387454 2.763355 2.403014 1.390990 0.000000 16 H 3.374285 3.846840 3.378466 2.135849 1.083753 17 H 3.854038 3.395349 2.158073 1.080773 2.138591 18 O 3.609468 2.334844 1.358412 2.432627 3.677488 19 C 4.771541 3.625621 2.367938 2.800222 4.189881 20 H 5.598771 4.340009 3.245846 3.865268 5.249235 21 H 4.968800 3.965793 2.674744 2.773056 4.093942 22 H 5.019619 4.010027 2.701826 2.789578 4.123997 23 H 2.152320 1.082512 2.134217 3.377709 3.845668 24 H 1.083711 2.130535 3.382571 3.856979 3.372746 25 H 2.785713 4.032164 4.961501 4.928463 3.953471 26 H 5.048690 6.384397 7.252963 6.991399 5.778542 27 H 7.274887 8.602299 9.078968 8.331742 6.941257 28 H 6.972939 8.339791 9.042277 8.524495 7.177564 29 H 7.035507 8.400430 9.081816 8.540578 7.187141 16 17 18 19 20 16 H 0.000000 17 H 2.441780 0.000000 18 O 4.560676 2.726278 0.000000 19 C 4.833998 2.512970 1.410996 0.000000 20 H 5.919356 3.590306 2.006365 1.086908 0.000000 21 H 4.614459 2.313213 2.073510 1.093651 1.780231 22 H 4.626588 2.290063 2.074690 1.093614 1.779289 23 H 4.929110 4.280160 2.519638 3.926828 4.403279 24 H 4.275196 4.937576 4.464650 5.720276 6.469508 25 H 4.423585 5.896949 6.184143 7.266588 8.134719 26 H 5.894083 7.869694 8.536942 9.545763 10.469849 27 H 6.510350 8.925238 10.436645 11.125812 12.171975 28 H 6.987783 9.268641 10.382613 11.239664 12.232085 29 H 6.966473 9.268480 10.425086 11.274932 12.275756 21 22 23 24 25 21 H 0.000000 22 H 1.785543 0.000000 23 H 4.393511 4.441887 0.000000 24 H 5.951361 6.014631 2.473537 0.000000 25 H 7.520320 7.249345 4.566184 2.363973 0.000000 26 H 9.679334 9.488054 6.934446 4.547735 2.454579 27 H 10.939376 11.010864 9.409700 7.127738 5.466228 28 H 11.078247 11.273497 9.003628 6.595364 5.131290 29 H 11.246905 11.161816 9.080669 6.685743 4.728711 26 27 28 29 26 H 0.000000 27 H 3.685186 0.000000 28 H 3.194532 1.761431 0.000000 29 H 2.460140 1.767931 1.762059 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] Deg. of freedom 81 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 5.482337 -0.164587 0.013081 2 6 0 3.978656 -0.103593 0.031503 3 6 0 3.309704 1.044879 0.446333 4 6 0 1.924881 1.114432 0.429195 5 6 0 1.157161 0.033673 -0.005868 6 6 0 1.827578 -1.118173 -0.418631 7 6 0 3.212189 -1.184478 -0.396360 8 1 0 3.708575 -2.091295 -0.724653 9 1 0 1.257097 -1.965990 -0.779796 10 6 0 -0.321935 0.104535 -0.023019 11 6 0 -0.983770 1.279617 -0.397011 12 6 0 -2.361501 1.351603 -0.417175 13 6 0 -3.126791 0.240907 -0.061409 14 6 0 -2.491133 -0.937179 0.314331 15 6 0 -1.101290 -0.991505 0.329714 16 1 0 -0.618097 -1.907633 0.648706 17 1 0 -3.057557 -1.810354 0.605534 18 8 0 -4.474223 0.405842 -0.111490 19 6 0 -5.279506 -0.713787 0.186600 20 1 0 -6.308772 -0.388123 0.060413 21 1 0 -5.072839 -1.541435 -0.497768 22 1 0 -5.128295 -1.047203 1.217115 23 1 0 -2.874874 2.256475 -0.716320 24 1 0 -0.403967 2.143592 -0.700004 25 1 0 1.430342 2.010702 0.785263 26 1 0 3.882181 1.895640 0.799780 27 1 0 5.836708 -1.174506 0.221318 28 1 0 5.869266 0.125174 -0.967131 29 1 0 5.914538 0.510177 0.751757 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5918644 0.2385658 0.2229401 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 883.6709170422 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.01D-06 NBF= 489 NBsUse= 487 1.00D-06 EigRej= 7.98D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-13362/124464/Gau-5158.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003117 -0.000038 0.000031 Ang= 0.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -617.055188879 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0039 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 -0.000469688 -0.000037659 0.000134905 2 6 0.000329743 0.000408840 0.000020642 3 6 -0.000108654 -0.000094052 -0.000116498 4 6 -0.000090336 -0.000098975 0.000151078 5 6 0.000207407 -0.000076607 0.000024218 6 6 -0.000099887 -0.000146102 -0.000191570 7 6 -0.000109542 -0.000054419 0.000114197 8 1 -0.000030377 0.000110864 -0.000019290 9 1 0.000009076 0.000052745 -0.000021699 10 6 0.000023291 0.000148452 -0.000017017 11 6 -0.000001548 -0.000072636 -0.000075328 12 6 0.000058361 -0.000032792 0.000091341 13 6 0.000032122 -0.000094461 -0.000110946 14 6 -0.000027672 0.000034001 -0.000021284 15 6 -0.000033905 -0.000029946 0.000090422 16 1 0.000015116 -0.000000848 0.000028278 17 1 0.000004577 -0.000001025 0.000017875 18 8 -0.000092113 0.000226504 0.000065026 19 6 0.000043837 -0.000131712 -0.000018381 20 1 0.000026135 -0.000015274 0.000014303 21 1 0.000019672 0.000032099 0.000035105 22 1 0.000007136 0.000023801 -0.000040524 23 1 0.000008176 -0.000017505 -0.000020900 24 1 -0.000000557 0.000003130 -0.000000407 25 1 -0.000001097 0.000010903 -0.000011967 26 1 -0.000021804 0.000102300 -0.000012863 27 1 0.000004124 -0.000073560 -0.000187395 28 1 0.000070424 -0.000037479 0.000064236 29 1 0.000227980 -0.000138589 0.000014444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469688 RMS 0.000110438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310112 RMS 0.000069300 Search for a local minimum. Step number 11 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00984 0.01615 0.01676 0.01812 Eigenvalues --- 0.01924 0.02090 0.02153 0.02191 0.02202 Eigenvalues --- 0.02205 0.02214 0.02221 0.02225 0.02235 Eigenvalues --- 0.02238 0.02243 0.02261 0.02322 0.02329 Eigenvalues --- 0.02629 0.02770 0.07117 0.07356 0.10203 Eigenvalues --- 0.10815 0.13800 0.15590 0.15993 0.15996 Eigenvalues --- 0.15998 0.15998 0.15999 0.16001 0.16023 Eigenvalues --- 0.16056 0.16086 0.16279 0.16564 0.17568 Eigenvalues --- 0.21892 0.22037 0.22625 0.22994 0.23247 Eigenvalues --- 0.24091 0.24128 0.24906 0.25016 0.25759 Eigenvalues --- 0.31742 0.33948 0.34425 0.34510 0.34577 Eigenvalues --- 0.34727 0.35058 0.35147 0.35343 0.35431 Eigenvalues --- 0.35538 0.35616 0.35666 0.35680 0.35697 Eigenvalues --- 0.35955 0.38323 0.38720 0.42343 0.42775 Eigenvalues --- 0.43240 0.43350 0.45634 0.46430 0.46683 Eigenvalues --- 0.46944 0.47376 0.48348 0.49440 0.51659 Eigenvalues --- 0.60719 RFO step: Lambda=-5.28903366D-06 EMin= 8.33750669D-05 Quartic linear search produced a step of -0.26405. Iteration 1 RMS(Cart)= 0.00856565 RMS(Int)= 0.00008474 Iteration 2 RMS(Cart)= 0.00008913 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84410 -0.00003 -0.00001 -0.00007 -0.00008 2.84402 R2 2.06048 0.00009 -0.00021 0.00041 0.00019 2.06067 R3 2.06533 -0.00006 -0.00007 -0.00004 -0.00011 2.06522 R4 2.05949 0.00025 0.00046 0.00016 0.00062 2.06011 R5 2.63111 -0.00015 0.00050 -0.00051 -0.00001 2.63110 R6 2.63130 0.00010 -0.00054 0.00049 -0.00005 2.63126 R7 2.62044 0.00003 -0.00055 0.00036 -0.00019 2.62025 R8 2.04968 -0.00001 0.00009 -0.00008 0.00002 2.04969 R9 2.63663 -0.00014 0.00048 -0.00051 -0.00003 2.63660 R10 2.04811 0.00000 0.00000 0.00001 0.00001 2.04813 R11 2.63654 0.00020 -0.00047 0.00059 0.00012 2.63666 R12 2.79848 0.00004 0.00000 0.00014 0.00014 2.79862 R13 2.61987 -0.00004 0.00057 -0.00040 0.00017 2.62004 R14 2.04814 -0.00002 0.00000 -0.00001 -0.00001 2.04812 R15 2.04972 0.00003 -0.00008 0.00013 0.00005 2.04977 R16 2.64475 -0.00004 -0.00005 0.00029 0.00024 2.64499 R17 2.62741 0.00009 0.00004 -0.00023 -0.00019 2.62722 R18 2.60736 0.00003 0.00004 -0.00031 -0.00028 2.60709 R19 2.04792 0.00000 0.00001 0.00000 0.00001 2.04792 R20 2.63607 -0.00004 -0.00001 0.00006 0.00005 2.63613 R21 2.04565 -0.00002 -0.00002 0.00005 0.00003 2.04568 R22 2.62742 -0.00001 0.00003 -0.00023 -0.00020 2.62722 R23 2.56703 0.00006 -0.00001 0.00024 0.00023 2.56726 R24 2.62859 -0.00002 -0.00003 0.00028 0.00026 2.62885 R25 2.04236 0.00001 0.00000 0.00000 0.00000 2.04237 R26 2.04800 -0.00002 0.00000 -0.00001 -0.00001 2.04799 R27 2.66640 0.00000 -0.00001 0.00011 0.00010 2.66649 R28 2.05396 0.00001 0.00000 0.00001 0.00001 2.05397 R29 2.06670 -0.00001 0.00000 -0.00002 -0.00001 2.06669 R30 2.06663 -0.00001 0.00000 0.00000 0.00000 2.06663 A1 1.93897 0.00031 0.00049 0.00118 0.00167 1.94064 A2 1.93258 -0.00007 0.00037 -0.00028 0.00009 1.93267 A3 1.94210 -0.00024 -0.00069 -0.00105 -0.00174 1.94035 A4 1.87736 -0.00001 0.00094 0.00001 0.00095 1.87832 A5 1.89139 -0.00005 -0.00050 -0.00018 -0.00068 1.89072 A6 1.87899 0.00006 -0.00061 0.00033 -0.00028 1.87871 A7 2.11426 -0.00012 -0.00159 0.00066 -0.00093 2.11333 A8 2.11150 0.00009 0.00162 -0.00066 0.00096 2.11246 A9 2.05713 0.00002 0.00002 0.00005 0.00006 2.05719 A10 2.11473 0.00004 0.00005 0.00005 0.00010 2.11483 A11 2.08346 -0.00004 -0.00015 -0.00003 -0.00017 2.08328 A12 2.08493 0.00000 0.00010 -0.00002 0.00009 2.08502 A13 2.11123 0.00001 -0.00003 0.00000 -0.00003 2.11120 A14 2.08645 -0.00001 0.00010 -0.00003 0.00006 2.08651 A15 2.08511 0.00000 -0.00006 0.00005 0.00000 2.08510 A16 2.05708 -0.00003 0.00000 0.00000 -0.00001 2.05707 A17 2.11311 -0.00018 -0.00025 -0.00038 -0.00063 2.11248 A18 2.11299 0.00021 0.00026 0.00039 0.00065 2.11363 A19 2.11138 0.00001 0.00004 -0.00001 0.00003 2.11141 A20 2.08457 0.00001 0.00008 -0.00012 -0.00004 2.08452 A21 2.08705 -0.00002 -0.00012 0.00011 -0.00002 2.08704 A22 2.11480 -0.00006 -0.00006 -0.00008 -0.00015 2.11465 A23 2.08297 0.00002 0.00017 -0.00014 0.00003 2.08300 A24 2.08539 0.00003 -0.00011 0.00022 0.00011 2.08550 A25 2.11250 -0.00014 -0.00002 -0.00056 -0.00058 2.11192 A26 2.11671 0.00016 0.00004 0.00052 0.00056 2.11727 A27 2.05398 -0.00002 -0.00002 0.00003 0.00002 2.05399 A28 2.11754 0.00003 0.00002 0.00003 0.00004 2.11759 A29 2.08413 -0.00001 0.00003 -0.00015 -0.00012 2.08400 A30 2.08122 -0.00002 -0.00005 0.00013 0.00008 2.08130 A31 2.09733 -0.00002 -0.00001 -0.00005 -0.00006 2.09727 A32 2.11905 0.00000 0.00001 0.00005 0.00006 2.11911 A33 2.06675 0.00002 0.00000 0.00000 0.00000 2.06675 A34 2.08606 0.00003 -0.00001 0.00010 0.00009 2.08614 A35 2.02428 -0.00002 -0.00002 -0.00013 -0.00015 2.02413 A36 2.17285 0.00000 0.00003 0.00004 0.00006 2.17291 A37 2.08621 0.00000 0.00000 0.00000 0.00000 2.08620 A38 2.11504 -0.00001 0.00005 -0.00008 -0.00004 2.11500 A39 2.08188 0.00001 -0.00005 0.00008 0.00003 2.08192 A40 2.12526 -0.00001 0.00001 -0.00010 -0.00009 2.12517 A41 2.08419 0.00002 -0.00003 0.00015 0.00012 2.08431 A42 2.07345 -0.00001 0.00001 -0.00006 -0.00005 2.07341 A43 2.05101 -0.00007 -0.00004 -0.00007 -0.00011 2.05091 A44 1.85269 0.00001 0.00002 -0.00011 -0.00009 1.85260 A45 1.93955 0.00001 0.00009 -0.00014 -0.00005 1.93950 A46 1.94129 -0.00005 -0.00017 -0.00008 -0.00025 1.94104 A47 1.91033 0.00000 -0.00007 0.00009 0.00003 1.91036 A48 1.90888 0.00002 0.00008 0.00015 0.00024 1.90912 A49 1.91008 0.00002 0.00005 0.00008 0.00013 1.91021 D1 2.58291 -0.00009 0.06244 -0.04239 0.02006 2.60296 D2 -0.58547 -0.00001 0.06472 -0.03998 0.02474 -0.56073 D3 -1.61527 0.00006 0.06419 -0.04179 0.02240 -1.59287 D4 1.49953 0.00014 0.06647 -0.03938 0.02709 1.52662 D5 0.47382 -0.00007 0.06322 -0.04225 0.02097 0.49479 D6 -2.69456 0.00001 0.06550 -0.03984 0.02565 -2.66891 D7 3.11072 0.00010 0.00271 0.00243 0.00514 3.11586 D8 -0.04330 0.00012 0.00307 0.00294 0.00602 -0.03728 D9 -0.00489 0.00002 0.00048 0.00011 0.00059 -0.00431 D10 3.12427 0.00005 0.00085 0.00062 0.00147 3.12574 D11 -3.10768 -0.00011 -0.00283 -0.00264 -0.00547 -3.11315 D12 0.02604 -0.00012 -0.00305 -0.00287 -0.00592 0.02012 D13 0.00798 -0.00003 -0.00065 -0.00030 -0.00095 0.00703 D14 -3.14149 -0.00004 -0.00086 -0.00053 -0.00139 3.14030 D15 -0.00060 -0.00001 0.00004 -0.00010 -0.00006 -0.00066 D16 3.11040 0.00002 0.00033 0.00065 0.00098 3.11138 D17 -3.12975 -0.00003 -0.00032 -0.00062 -0.00094 -3.13069 D18 -0.01875 0.00000 -0.00004 0.00014 0.00010 -0.01865 D19 0.00308 0.00000 -0.00041 0.00028 -0.00013 0.00296 D20 3.13978 0.00005 0.00015 0.00147 0.00162 3.14140 D21 -3.10794 -0.00003 -0.00069 -0.00047 -0.00116 -3.10910 D22 0.02876 0.00002 -0.00013 0.00072 0.00058 0.02935 D23 -0.00001 -0.00001 0.00024 -0.00048 -0.00023 -0.00024 D24 -3.12083 0.00004 0.00077 0.00075 0.00152 -3.11931 D25 -3.13671 -0.00006 -0.00031 -0.00166 -0.00198 -3.13869 D26 0.02565 0.00000 0.00021 -0.00044 -0.00022 0.02543 D27 0.67502 -0.00003 0.00030 0.00001 0.00031 0.67533 D28 -2.46765 0.00001 0.00075 0.00124 0.00200 -2.46565 D29 -2.47162 0.00002 0.00088 0.00123 0.00212 -2.46950 D30 0.66890 0.00006 0.00133 0.00247 0.00380 0.67269 D31 -0.00565 0.00003 0.00029 0.00050 0.00079 -0.00486 D32 -3.13935 0.00004 0.00050 0.00073 0.00124 -3.13812 D33 3.11515 -0.00003 -0.00023 -0.00073 -0.00097 3.11418 D34 -0.01856 -0.00002 -0.00002 -0.00050 -0.00052 -0.01908 D35 3.13976 0.00003 0.00039 0.00074 0.00113 3.14089 D36 0.02423 0.00003 0.00032 0.00081 0.00112 0.02535 D37 -0.00080 -0.00001 -0.00005 -0.00045 -0.00049 -0.00129 D38 -3.11633 -0.00001 -0.00012 -0.00038 -0.00050 -3.11683 D39 -3.13903 -0.00004 -0.00045 -0.00089 -0.00134 -3.14037 D40 0.02861 -0.00002 -0.00035 -0.00029 -0.00065 0.02797 D41 0.00152 0.00000 -0.00002 0.00030 0.00029 0.00181 D42 -3.11402 0.00002 0.00008 0.00090 0.00098 -3.11304 D43 -0.00047 0.00001 0.00010 0.00020 0.00030 -0.00017 D44 -3.13009 -0.00001 -0.00012 0.00004 -0.00008 -3.13016 D45 3.11511 0.00001 0.00017 0.00013 0.00030 3.11541 D46 -0.01451 -0.00001 -0.00005 -0.00003 -0.00007 -0.01459 D47 0.00104 0.00000 -0.00008 0.00020 0.00012 0.00116 D48 -3.14143 -0.00002 0.00003 -0.00098 -0.00095 3.14081 D49 3.13102 0.00001 0.00012 0.00036 0.00048 3.13150 D50 -0.01145 -0.00001 0.00024 -0.00082 -0.00058 -0.01204 D51 -0.00034 -0.00001 0.00002 -0.00035 -0.00032 -0.00066 D52 3.12969 -0.00002 0.00008 -0.00085 -0.00077 3.12892 D53 -3.14098 0.00002 -0.00010 0.00094 0.00084 -3.14013 D54 -0.01095 0.00001 -0.00004 0.00043 0.00039 -0.01056 D55 3.09544 0.00014 0.00597 0.00085 0.00683 3.10227 D56 -0.04708 0.00012 0.00609 -0.00039 0.00570 -0.04138 D57 -0.00097 0.00000 0.00003 0.00009 0.00012 -0.00085 D58 3.11473 -0.00002 -0.00007 -0.00050 -0.00057 3.11415 D59 -3.13122 0.00001 -0.00003 0.00059 0.00056 -3.13066 D60 -0.01552 -0.00001 -0.00013 -0.00001 -0.00013 -0.01565 D61 -3.10999 -0.00007 -0.00453 0.00025 -0.00427 -3.11426 D62 -1.03439 -0.00006 -0.00455 0.00022 -0.00432 -1.03871 D63 1.09839 -0.00006 -0.00455 0.00018 -0.00437 1.09403 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.057219 0.001800 NO RMS Displacement 0.008568 0.001200 NO Predicted change in Energy=-5.367257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013858 0.016301 0.001885 2 6 0 -0.002078 0.008063 1.506806 3 6 0 1.195893 -0.000310 2.216278 4 6 0 1.209139 0.022614 3.602600 5 6 0 0.019823 0.055642 4.331366 6 6 0 -1.180663 0.061169 3.620343 7 6 0 -1.189103 0.034941 2.234151 8 1 0 -2.136315 0.043205 1.705687 9 1 0 -2.119272 0.107594 4.160273 10 6 0 0.032074 0.079921 5.812080 11 6 0 0.987444 0.824891 6.513048 12 6 0 1.004536 0.852947 7.892268 13 6 0 0.058446 0.130792 8.619846 14 6 0 -0.899554 -0.617443 7.945151 15 6 0 -0.901492 -0.634675 6.554134 16 1 0 -1.637391 -1.242322 6.040590 17 1 0 -1.637765 -1.196105 8.482056 18 8 0 0.154412 0.218211 9.972164 19 6 0 -0.816061 -0.460213 10.739615 20 1 0 -0.583558 -0.245259 11.779384 21 1 0 -1.822789 -0.100194 10.509524 22 1 0 -0.768532 -1.539980 10.572777 23 1 0 1.736277 1.436948 8.435745 24 1 0 1.714028 1.410854 5.962450 25 1 0 2.156017 -0.013076 4.128736 26 1 0 2.134750 -0.036129 1.674308 27 1 0 -0.891645 -0.499821 -0.388254 28 1 0 -0.035600 1.040319 -0.379262 29 1 0 0.875858 -0.467572 -0.401518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504989 0.000000 3 C 2.523352 1.392319 0.000000 4 C 3.802750 2.420663 1.386575 0.000000 5 C 4.329791 2.825046 2.420717 1.395229 0.000000 6 C 3.802195 2.420522 2.761014 2.390179 1.395260 7 C 2.522808 1.392402 2.385323 2.761226 2.420793 8 H 2.721854 2.143772 3.371380 3.845876 3.397540 9 H 4.661899 3.396073 3.844617 3.375877 2.146556 10 C 5.810725 4.306009 3.780305 2.504110 1.480964 11 C 6.637143 5.168058 4.380256 3.027128 2.507543 12 C 7.999703 6.519297 5.742955 4.374079 3.779600 13 C 8.619024 7.114356 6.505125 5.148646 4.289312 14 C 8.017579 6.530622 6.131211 4.869704 3.789161 15 C 6.644068 5.166970 4.859881 3.687594 2.503209 16 H 6.378554 4.979248 4.918887 3.955577 2.711552 17 H 8.718962 7.264958 6.979937 5.779207 4.641411 18 O 9.973743 8.469412 7.828551 6.459261 5.644745 19 C 10.778193 9.280443 8.769649 7.434483 6.483091 20 H 11.794171 10.292141 9.730337 8.375280 7.478475 21 H 10.662846 9.185622 8.826118 7.544089 6.448965 22 H 10.711456 9.229070 8.721274 7.411899 6.490202 23 H 8.729903 7.285176 6.406208 5.063349 4.658342 24 H 6.360716 4.976506 4.036540 2.784065 2.714289 25 H 4.662630 3.395930 2.139976 1.083822 2.146883 26 H 2.723282 2.143838 1.084651 2.139747 3.397249 27 H 1.090459 2.154188 3.375042 4.540171 4.838815 28 H 1.092868 2.150332 3.055538 4.294220 4.812762 29 H 1.090165 2.153764 2.678360 4.047755 4.838051 6 7 8 9 10 6 C 0.000000 7 C 1.386466 0.000000 8 H 2.139977 1.084690 0.000000 9 H 1.083821 2.140196 2.455490 0.000000 10 C 2.504954 3.780856 4.643891 2.712475 0.000000 11 C 3.694821 4.865217 5.786158 3.962543 1.399667 12 C 4.863265 6.123354 6.985299 4.923567 2.422897 13 C 5.151239 6.507124 7.254670 4.962940 2.808350 14 C 4.386742 5.755429 6.395072 4.042115 2.429865 15 C 3.028080 4.381023 5.048935 2.786489 1.390265 16 H 2.786626 4.039968 4.548943 2.364333 2.141881 17 H 5.042414 6.383815 6.906781 4.539745 3.397849 18 O 6.492512 7.855919 8.579784 6.241790 4.164180 19 C 7.147643 8.528028 9.143760 6.731159 5.029083 20 H 8.186598 9.568525 10.196746 7.780345 6.007784 21 H 6.920924 8.300700 8.810585 6.359565 5.053607 22 H 7.146318 8.496466 9.110576 6.757159 5.092081 23 H 5.795637 6.998803 7.888800 5.908646 3.410198 24 H 3.960600 4.921536 5.900477 4.431763 2.150108 25 H 3.376005 3.844683 4.929345 4.277108 2.711720 26 H 3.845580 3.371420 4.271917 4.929238 4.642830 27 H 4.057967 2.692854 2.495731 4.750277 6.295515 28 H 4.273962 3.028413 3.123180 5.081245 6.265753 29 H 4.547990 3.385754 3.711387 5.487400 6.294483 11 12 13 14 15 11 C 0.000000 12 C 1.379611 0.000000 13 C 2.404871 1.394978 0.000000 14 C 2.773447 2.406325 1.390263 0.000000 15 C 2.387488 2.763433 2.403036 1.391125 0.000000 16 H 3.374365 3.846900 3.378441 2.135938 1.083748 17 H 3.853977 3.395323 2.157956 1.080774 2.138735 18 O 3.609361 2.334859 1.358535 2.432682 3.677672 19 C 4.771581 3.625789 2.368010 2.800129 4.189986 20 H 5.598889 4.340250 3.245962 3.865193 5.249377 21 H 4.972425 3.968914 2.676432 2.774152 4.096287 22 H 5.015721 4.006868 2.699873 2.787948 4.121498 23 H 2.152238 1.082530 2.134257 3.377693 3.845764 24 H 1.083714 2.130455 3.382493 3.856930 3.372717 25 H 2.784366 4.029898 4.958888 4.926134 3.951873 26 H 5.046888 6.382074 7.251165 6.990595 5.778385 27 H 7.274188 8.601891 9.079990 8.334240 6.943705 28 H 6.971153 8.338777 9.045442 8.531732 7.185218 29 H 7.035207 8.399239 9.078062 8.534720 7.181086 16 17 18 19 20 16 H 0.000000 17 H 2.441904 0.000000 18 O 4.560810 2.726281 0.000000 19 C 4.833955 2.512630 1.411048 0.000000 20 H 5.919329 3.589963 2.006352 1.086914 0.000000 21 H 4.616298 2.312116 2.073514 1.093644 1.780248 22 H 4.624309 2.290181 2.074559 1.093613 1.779443 23 H 4.929188 4.280102 2.519563 3.927017 4.403564 24 H 4.275214 4.937526 4.464595 5.720450 6.469802 25 H 4.422236 5.894382 6.181065 7.262017 8.129674 26 H 5.894775 7.869108 8.534685 9.542900 10.466399 27 H 6.514406 8.928825 10.437820 11.128197 12.174200 28 H 6.999335 9.278550 10.385759 11.246784 12.238695 29 H 6.958262 9.261045 10.421327 11.268873 12.270033 21 22 23 24 25 21 H 0.000000 22 H 1.785621 0.000000 23 H 4.396626 4.438814 0.000000 24 H 5.955521 6.010461 2.473533 0.000000 25 H 7.520169 7.239481 4.563888 2.363353 0.000000 26 H 9.681285 9.480157 6.931506 4.545210 2.454629 27 H 10.944785 11.010963 9.408508 7.125423 5.470682 28 H 11.093264 11.275739 9.000068 6.589067 5.121999 29 H 11.245822 11.148508 9.081010 6.688132 4.729543 26 27 28 29 26 H 0.000000 27 H 3.691645 0.000000 28 H 3.175895 1.762080 0.000000 29 H 2.465767 1.767846 1.762097 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] Deg. of freedom 81 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 5.482553 -0.161966 0.018739 2 6 0 3.978800 -0.102136 0.030609 3 6 0 3.308266 1.044682 0.447438 4 6 0 1.923451 1.112456 0.430510 5 6 0 1.157158 0.031468 -0.006438 6 6 0 1.829128 -1.118737 -0.421451 7 6 0 3.213929 -1.183118 -0.399776 8 1 0 3.711644 -2.088210 -0.730898 9 1 0 1.259798 -1.966115 -0.785429 10 6 0 -0.322009 0.102004 -0.024973 11 6 0 -0.983102 1.277627 -0.399051 12 6 0 -2.360634 1.350521 -0.419491 13 6 0 -3.126683 0.240356 -0.063589 14 6 0 -2.491971 -0.937952 0.312662 15 6 0 -1.102034 -0.993321 0.328099 16 1 0 -0.619582 -1.909507 0.648028 17 1 0 -3.059089 -1.810421 0.604632 18 8 0 -4.474097 0.406672 -0.112907 19 6 0 -5.280273 -0.710114 0.193571 20 1 0 -6.309436 -0.382741 0.070961 21 1 0 -5.078583 -1.540893 -0.488473 22 1 0 -5.124560 -1.039531 1.224700 23 1 0 -2.873411 2.255760 -0.718611 24 1 0 -0.402589 2.141196 -0.701853 25 1 0 1.427733 2.007798 0.787296 26 1 0 3.879766 1.895842 0.801532 27 1 0 5.838163 -1.175988 0.204217 28 1 0 5.874686 0.153878 -0.951227 29 1 0 5.908772 0.494931 0.777213 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5926916 0.2385238 0.2229462 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 883.6567675698 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.01D-06 NBF= 489 NBsUse= 487 1.00D-06 EigRej= 7.98D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-13362/124464/Gau-5158.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000282 0.000032 -0.000020 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -617.055195531 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0039 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 -0.000189332 -0.000039956 0.000030778 2 6 0.000090067 -0.000002165 0.000041275 3 6 -0.000048804 -0.000026831 -0.000089113 4 6 -0.000037141 0.000005323 0.000076760 5 6 0.000073404 -0.000004766 0.000023630 6 6 -0.000024922 0.000010535 -0.000062174 7 6 -0.000053963 -0.000022850 0.000067555 8 1 -0.000003849 0.000033746 0.000009629 9 1 -0.000001963 0.000003228 0.000000173 10 6 0.000140686 0.000080799 -0.000040818 11 6 -0.000079644 -0.000044827 -0.000182505 12 6 0.000036675 0.000003462 0.000174310 13 6 0.000142947 -0.000147555 0.000016055 14 6 -0.000063695 0.000012138 -0.000095641 15 6 -0.000060996 -0.000037197 0.000145143 16 1 -0.000007725 0.000018282 0.000004460 17 1 -0.000009399 0.000010279 0.000003037 18 8 -0.000127927 0.000203574 -0.000013554 19 6 0.000067059 -0.000072449 -0.000039232 20 1 0.000015645 -0.000023160 0.000007557 21 1 0.000009281 0.000020495 0.000039652 22 1 0.000002344 0.000022373 -0.000022773 23 1 0.000002286 -0.000027102 -0.000026279 24 1 -0.000000054 0.000000558 0.000006745 25 1 -0.000008400 -0.000015488 -0.000017789 26 1 -0.000008580 0.000016405 -0.000003983 27 1 0.000038984 0.000034865 -0.000026283 28 1 0.000043428 -0.000007181 -0.000014648 29 1 0.000063588 -0.000004533 -0.000011967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203574 RMS 0.000063954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117882 RMS 0.000030451 Search for a local minimum. Step number 12 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -6.65D-06 DEPred=-5.37D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 6.06D-02 DXNew= 6.7957D-01 1.8190D-01 Trust test= 1.24D+00 RLast= 6.06D-02 DXMaxT set to 4.04D-01 ITU= 1 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00008 0.00925 0.01453 0.01699 0.01812 Eigenvalues --- 0.01930 0.01993 0.02097 0.02165 0.02191 Eigenvalues --- 0.02203 0.02206 0.02214 0.02221 0.02233 Eigenvalues --- 0.02238 0.02243 0.02262 0.02288 0.02332 Eigenvalues --- 0.02653 0.02940 0.07041 0.07164 0.10206 Eigenvalues --- 0.10819 0.13826 0.15482 0.15894 0.15994 Eigenvalues --- 0.15995 0.15998 0.15999 0.16001 0.16021 Eigenvalues --- 0.16027 0.16082 0.16316 0.16459 0.17618 Eigenvalues --- 0.21902 0.22020 0.22773 0.22995 0.23288 Eigenvalues --- 0.24089 0.24160 0.24594 0.25013 0.25973 Eigenvalues --- 0.31742 0.34067 0.34504 0.34532 0.34597 Eigenvalues --- 0.34737 0.35145 0.35264 0.35361 0.35432 Eigenvalues --- 0.35537 0.35627 0.35667 0.35680 0.35725 Eigenvalues --- 0.35971 0.38157 0.38480 0.42473 0.42818 Eigenvalues --- 0.43113 0.43448 0.45637 0.46447 0.46616 Eigenvalues --- 0.46906 0.47074 0.48348 0.49451 0.51406 Eigenvalues --- 0.60738 Eigenvalue 1 is 7.97D-05 Eigenvector: D4 D6 D2 D3 D5 1 -0.41550 -0.41160 -0.40751 -0.40704 -0.40313 D1 D56 D55 D63 D62 1 -0.39905 -0.03122 -0.02917 0.02384 0.02383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-4.85862291D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46960 -0.46960 Iteration 1 RMS(Cart)= 0.02793621 RMS(Int)= 0.00121358 Iteration 2 RMS(Cart)= 0.00125848 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84402 0.00002 -0.00004 0.00009 0.00005 2.84407 R2 2.06067 -0.00005 0.00009 -0.00055 -0.00046 2.06021 R3 2.06522 0.00000 -0.00005 0.00000 -0.00006 2.06516 R4 2.06011 0.00006 0.00029 0.00045 0.00075 2.06086 R5 2.63110 -0.00007 0.00000 0.00067 0.00066 2.63177 R6 2.63126 0.00005 -0.00002 -0.00069 -0.00071 2.63055 R7 2.62025 0.00003 -0.00009 -0.00069 -0.00078 2.61947 R8 2.04969 0.00000 0.00001 0.00013 0.00014 2.04984 R9 2.63660 -0.00005 -0.00002 0.00067 0.00066 2.63726 R10 2.04813 -0.00001 0.00001 -0.00003 -0.00002 2.04811 R11 2.63666 0.00004 0.00005 -0.00075 -0.00070 2.63596 R12 2.79862 -0.00003 0.00006 -0.00015 -0.00008 2.79853 R13 2.62004 -0.00004 0.00008 0.00073 0.00081 2.62085 R14 2.04812 0.00000 -0.00001 0.00003 0.00003 2.04815 R15 2.04977 0.00000 0.00002 -0.00016 -0.00014 2.04963 R16 2.64499 -0.00009 0.00011 -0.00023 -0.00012 2.64487 R17 2.62722 0.00010 -0.00009 0.00017 0.00008 2.62730 R18 2.60709 0.00012 -0.00013 0.00025 0.00012 2.60721 R19 2.04792 -0.00001 0.00000 -0.00001 0.00000 2.04792 R20 2.63613 -0.00002 0.00003 -0.00004 -0.00002 2.63611 R21 2.04568 -0.00003 0.00002 -0.00006 -0.00005 2.04564 R22 2.62722 0.00004 -0.00009 0.00017 0.00008 2.62730 R23 2.56726 -0.00003 0.00011 -0.00013 -0.00002 2.56724 R24 2.62885 -0.00008 0.00012 -0.00020 -0.00008 2.62877 R25 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R26 2.04799 0.00000 0.00000 0.00002 0.00002 2.04801 R27 2.66649 -0.00002 0.00005 -0.00007 -0.00003 2.66647 R28 2.05397 0.00000 0.00001 -0.00001 0.00000 2.05397 R29 2.06669 0.00000 -0.00001 0.00001 0.00000 2.06669 R30 2.06663 -0.00002 0.00000 -0.00001 -0.00001 2.06662 A1 1.94064 0.00009 0.00078 0.00032 0.00110 1.94174 A2 1.93267 0.00001 0.00004 0.00069 0.00073 1.93341 A3 1.94035 -0.00005 -0.00082 -0.00048 -0.00130 1.93906 A4 1.87832 -0.00002 0.00045 0.00106 0.00150 1.87982 A5 1.89072 0.00000 -0.00032 -0.00039 -0.00070 1.89001 A6 1.87871 -0.00003 -0.00013 -0.00123 -0.00136 1.87735 A7 2.11333 -0.00007 -0.00044 -0.00224 -0.00268 2.11065 A8 2.11246 0.00006 0.00045 0.00225 0.00270 2.11516 A9 2.05719 0.00001 0.00003 0.00000 0.00002 2.05721 A10 2.11483 0.00001 0.00005 0.00004 0.00008 2.11491 A11 2.08328 -0.00001 -0.00008 -0.00014 -0.00023 2.08306 A12 2.08502 0.00000 0.00004 0.00011 0.00015 2.08517 A13 2.11120 0.00000 -0.00001 -0.00005 -0.00006 2.11113 A14 2.08651 -0.00001 0.00003 0.00007 0.00010 2.08662 A15 2.08510 0.00001 0.00000 -0.00003 -0.00004 2.08507 A16 2.05707 0.00000 0.00000 0.00002 0.00002 2.05709 A17 2.11248 -0.00002 -0.00030 -0.00005 -0.00035 2.11213 A18 2.11363 0.00002 0.00030 0.00003 0.00033 2.11396 A19 2.11141 0.00000 0.00001 0.00003 0.00004 2.11145 A20 2.08452 0.00000 -0.00002 0.00009 0.00007 2.08459 A21 2.08704 0.00000 -0.00001 -0.00011 -0.00012 2.08691 A22 2.11465 -0.00001 -0.00007 -0.00003 -0.00010 2.11455 A23 2.08300 0.00001 0.00001 0.00026 0.00028 2.08328 A24 2.08550 0.00000 0.00005 -0.00023 -0.00018 2.08532 A25 2.11192 -0.00001 -0.00027 0.00024 -0.00003 2.11189 A26 2.11727 0.00002 0.00026 -0.00023 0.00003 2.11730 A27 2.05399 0.00000 0.00001 -0.00001 0.00000 2.05399 A28 2.11759 0.00000 0.00002 0.00000 0.00002 2.11761 A29 2.08400 0.00001 -0.00006 0.00013 0.00007 2.08407 A30 2.08130 -0.00001 0.00004 -0.00012 -0.00009 2.08122 A31 2.09727 -0.00002 -0.00003 -0.00001 -0.00003 2.09724 A32 2.11911 0.00000 0.00003 -0.00002 0.00001 2.11912 A33 2.06675 0.00002 0.00000 0.00003 0.00003 2.06677 A34 2.08614 0.00001 0.00004 -0.00003 0.00001 2.08615 A35 2.02413 -0.00002 -0.00007 -0.00004 -0.00011 2.02402 A36 2.17291 0.00001 0.00003 0.00007 0.00010 2.17302 A37 2.08620 0.00000 0.00000 -0.00001 -0.00001 2.08619 A38 2.11500 0.00000 -0.00002 0.00013 0.00012 2.11512 A39 2.08192 0.00000 0.00002 -0.00012 -0.00010 2.08182 A40 2.12517 0.00001 -0.00004 0.00006 0.00002 2.12519 A41 2.08431 -0.00001 0.00006 -0.00012 -0.00007 2.08425 A42 2.07341 -0.00001 -0.00002 0.00007 0.00005 2.07345 A43 2.05091 -0.00004 -0.00005 -0.00001 -0.00006 2.05084 A44 1.85260 0.00001 -0.00004 0.00007 0.00003 1.85263 A45 1.93950 0.00003 -0.00002 0.00023 0.00020 1.93970 A46 1.94104 -0.00003 -0.00012 -0.00023 -0.00035 1.94069 A47 1.91036 -0.00001 0.00001 -0.00016 -0.00015 1.91021 A48 1.90912 0.00000 0.00011 0.00003 0.00014 1.90926 A49 1.91021 0.00001 0.00006 0.00006 0.00012 1.91033 D1 2.60296 0.00000 0.00942 0.08537 0.09479 2.69775 D2 -0.56073 0.00000 0.01162 0.08573 0.09735 -0.46338 D3 -1.59287 0.00004 0.01052 0.08737 0.09789 -1.49498 D4 1.52662 0.00004 0.01272 0.08773 0.10045 1.62707 D5 0.49479 -0.00002 0.00985 0.08597 0.09582 0.59060 D6 -2.66891 -0.00003 0.01205 0.08633 0.09838 -2.57053 D7 3.11586 0.00000 0.00241 0.00078 0.00319 3.11905 D8 -0.03728 0.00001 0.00283 0.00138 0.00420 -0.03308 D9 -0.00431 0.00000 0.00028 0.00040 0.00067 -0.00363 D10 3.12574 0.00001 0.00069 0.00100 0.00169 3.12742 D11 -3.11315 0.00000 -0.00257 -0.00088 -0.00345 -3.11660 D12 0.02012 -0.00001 -0.00278 -0.00137 -0.00415 0.01597 D13 0.00703 0.00000 -0.00045 -0.00056 -0.00100 0.00603 D14 3.14030 -0.00001 -0.00065 -0.00105 -0.00170 3.13860 D15 -0.00066 0.00000 -0.00003 0.00017 0.00014 -0.00051 D16 3.11138 0.00000 0.00046 -0.00012 0.00034 3.11172 D17 -3.13069 -0.00001 -0.00044 -0.00043 -0.00087 -3.13155 D18 -0.01865 -0.00001 0.00005 -0.00071 -0.00067 -0.01932 D19 0.00296 0.00000 -0.00006 -0.00058 -0.00063 0.00232 D20 3.14140 0.00000 0.00076 -0.00091 -0.00015 3.14125 D21 -3.10910 0.00000 -0.00055 -0.00029 -0.00084 -3.10994 D22 0.02935 0.00000 0.00027 -0.00063 -0.00036 0.02899 D23 -0.00024 0.00000 -0.00011 0.00042 0.00031 0.00007 D24 -3.11931 0.00000 0.00071 0.00015 0.00087 -3.11845 D25 -3.13869 0.00000 -0.00093 0.00076 -0.00017 -3.13886 D26 0.02543 0.00000 -0.00011 0.00049 0.00039 0.02581 D27 0.67533 0.00001 0.00015 0.00155 0.00170 0.67703 D28 -2.46565 0.00000 0.00094 0.00067 0.00161 -2.46405 D29 -2.46950 0.00001 0.00099 0.00120 0.00219 -2.46731 D30 0.67269 0.00001 0.00178 0.00032 0.00210 0.67480 D31 -0.00486 0.00000 0.00037 0.00015 0.00052 -0.00434 D32 -3.13812 0.00001 0.00058 0.00064 0.00122 -3.13690 D33 3.11418 0.00000 -0.00045 0.00042 -0.00004 3.11415 D34 -0.01908 0.00001 -0.00024 0.00091 0.00066 -0.01841 D35 3.14089 0.00001 0.00053 -0.00002 0.00051 3.14140 D36 0.02535 0.00001 0.00053 -0.00016 0.00036 0.02571 D37 -0.00129 0.00001 -0.00023 0.00083 0.00060 -0.00069 D38 -3.11683 0.00001 -0.00023 0.00068 0.00045 -3.11638 D39 -3.14037 -0.00001 -0.00063 0.00009 -0.00054 -3.14092 D40 0.02797 -0.00001 -0.00030 -0.00037 -0.00067 0.02729 D41 0.00181 -0.00001 0.00013 -0.00076 -0.00063 0.00118 D42 -3.11304 -0.00001 0.00046 -0.00122 -0.00076 -3.11380 D43 -0.00017 0.00000 0.00014 -0.00014 0.00000 -0.00017 D44 -3.13016 0.00000 -0.00004 -0.00028 -0.00031 -3.13048 D45 3.11541 0.00000 0.00014 0.00000 0.00014 3.11555 D46 -0.01459 0.00000 -0.00003 -0.00013 -0.00016 -0.01475 D47 0.00116 -0.00001 0.00006 -0.00063 -0.00057 0.00059 D48 3.14081 0.00001 -0.00044 0.00116 0.00071 3.14152 D49 3.13150 -0.00001 0.00023 -0.00050 -0.00027 3.13123 D50 -0.01204 0.00002 -0.00027 0.00129 0.00101 -0.01102 D51 -0.00066 0.00001 -0.00015 0.00069 0.00054 -0.00012 D52 3.12892 0.00002 -0.00036 0.00130 0.00093 3.12985 D53 -3.14013 -0.00002 0.00040 -0.00126 -0.00086 -3.14100 D54 -0.01056 -0.00001 0.00018 -0.00065 -0.00047 -0.01102 D55 3.10227 0.00009 0.00321 0.00888 0.01209 3.11436 D56 -0.04138 0.00011 0.00268 0.01077 0.01344 -0.02793 D57 -0.00085 0.00000 0.00005 0.00002 0.00007 -0.00078 D58 3.11415 0.00000 -0.00027 0.00047 0.00020 3.11435 D59 -3.13066 -0.00001 0.00026 -0.00058 -0.00032 -3.13098 D60 -0.01565 0.00000 -0.00006 -0.00013 -0.00019 -0.01584 D61 -3.11426 -0.00006 -0.00201 -0.00744 -0.00945 -3.12371 D62 -1.03871 -0.00005 -0.00203 -0.00747 -0.00950 -1.04821 D63 1.09403 -0.00005 -0.00205 -0.00739 -0.00944 1.08458 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.195792 0.001800 NO RMS Displacement 0.027952 0.001200 NO Predicted change in Energy=-4.485973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009802 0.010402 0.001859 2 6 0 -0.003110 0.007889 1.506860 3 6 0 1.194668 0.004188 2.217386 4 6 0 1.206942 0.028592 3.603281 5 6 0 0.016711 0.058311 4.331359 6 6 0 -1.182971 0.059769 3.619686 7 6 0 -1.190431 0.032449 2.233081 8 1 0 -2.137329 0.038684 1.704177 9 1 0 -2.122125 0.104375 4.158849 10 6 0 0.028348 0.083970 5.812010 11 6 0 0.979698 0.834347 6.512555 12 6 0 0.996618 0.863290 7.891823 13 6 0 0.054332 0.136553 8.619758 14 6 0 -0.900127 -0.616591 7.945422 15 6 0 -0.901927 -0.634578 6.554456 16 1 0 -1.635032 -1.245817 6.041156 17 1 0 -1.635889 -1.198196 8.482511 18 8 0 0.149357 0.226007 9.971998 19 6 0 -0.808639 -0.469302 10.739987 20 1 0 -0.573629 -0.257922 11.779923 21 1 0 -1.821029 -0.120650 10.517347 22 1 0 -0.748134 -1.547268 10.565905 23 1 0 1.725409 1.451224 8.434972 24 1 0 1.703305 1.423748 5.961712 25 1 0 2.153544 -0.003115 4.130147 26 1 0 2.133993 -0.028161 1.675857 27 1 0 -0.930082 -0.423321 -0.389978 28 1 0 0.068009 1.029724 -0.384435 29 1 0 0.832344 -0.557288 -0.395431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505018 0.000000 3 C 2.521774 1.392671 0.000000 4 C 3.801452 2.420668 1.386164 0.000000 5 C 4.329846 2.825019 2.420618 1.395576 0.000000 6 C 3.803608 2.420496 2.760924 2.390173 1.394890 7 C 2.524425 1.392025 2.385317 2.761314 2.420874 8 H 2.724896 2.143542 3.371465 3.845887 3.397405 9 H 4.663830 3.395966 3.844533 3.375957 2.146276 10 C 5.810742 4.305937 3.779946 2.504124 1.480919 11 C 6.636803 5.167778 4.379938 3.027335 2.507427 12 C 7.999489 6.519120 5.742518 4.374077 3.779565 13 C 8.619061 7.114294 6.504480 5.148321 4.289278 14 C 8.017855 6.530674 6.130574 4.869312 3.789135 15 C 6.644427 5.167094 4.859414 3.687351 2.503228 16 H 6.379072 4.979437 4.918428 3.955271 2.711533 17 H 8.719308 7.265007 6.979225 5.778719 4.641332 18 O 9.973740 8.469320 7.827892 6.458949 5.644690 19 C 10.778481 9.280476 8.767678 7.432567 6.483062 20 H 11.794605 10.292326 9.728191 8.373172 7.478611 21 H 10.671139 9.192945 8.831725 7.549516 6.455677 22 H 10.703763 9.221707 8.710871 7.401607 6.483242 23 H 8.729508 7.284898 6.405777 5.063391 4.658272 24 H 6.360199 4.976165 4.036563 2.784787 2.714235 25 H 4.660795 3.396014 2.139662 1.083812 2.147164 26 H 2.720223 2.144077 1.084727 2.139534 3.397360 27 H 1.090214 2.154812 3.390527 4.551617 4.839361 28 H 1.092838 2.150860 3.015054 4.266299 4.815079 29 H 1.090560 2.153164 2.696914 4.058728 4.835986 6 7 8 9 10 6 C 0.000000 7 C 1.386894 0.000000 8 H 2.140191 1.084617 0.000000 9 H 1.083834 2.140516 2.455598 0.000000 10 C 2.504828 3.781112 4.643974 2.712543 0.000000 11 C 3.694022 4.864812 5.785277 3.961577 1.399605 12 C 4.862860 6.123302 6.984881 4.923170 2.422913 13 C 5.151460 6.507681 7.255220 4.963639 2.808361 14 C 4.387421 5.756420 6.396343 4.043663 2.429877 15 C 3.028858 4.382058 5.050219 2.788165 1.390305 16 H 2.787908 4.041419 4.551003 2.367141 2.141886 17 H 5.043281 6.385006 6.908483 4.541715 3.397825 18 O 6.492658 7.856419 8.580261 6.242365 4.164171 19 C 7.149737 8.530239 9.147095 6.735409 5.029077 20 H 8.189121 9.571152 10.200676 7.785234 6.007933 21 H 6.929459 8.309642 8.820283 6.369599 5.059868 22 H 7.142941 8.492766 9.109080 6.757673 5.085605 23 H 5.794981 6.998463 7.887941 5.907855 3.410180 24 H 3.959308 4.920580 5.898769 4.430009 2.150093 25 H 3.375924 3.844775 4.929368 4.277117 2.711587 26 H 3.845576 3.371345 4.271938 4.929235 4.642637 27 H 4.046571 2.675061 2.460971 4.731940 6.296077 28 H 4.305664 3.070768 3.194992 5.127805 6.268329 29 H 4.534690 3.368751 3.685443 5.468834 6.292054 11 12 13 14 15 11 C 0.000000 12 C 1.379675 0.000000 13 C 2.404895 1.394969 0.000000 14 C 2.773458 2.406359 1.390305 0.000000 15 C 2.387468 2.763445 2.403029 1.391084 0.000000 16 H 3.374331 3.846931 3.378474 2.135941 1.083759 17 H 3.853991 3.395398 2.158063 1.080774 2.138636 18 O 3.609333 2.334761 1.358523 2.432775 3.677689 19 C 4.771670 3.625851 2.367943 2.799939 4.189832 20 H 5.599200 4.340520 3.246011 3.865054 5.249301 21 H 4.979402 3.975003 2.680294 2.776475 4.100412 22 H 5.008706 4.000708 2.695680 2.784994 4.116841 23 H 2.152280 1.082504 2.134246 3.377715 3.845751 24 H 1.083712 2.130458 3.382483 3.856936 3.372726 25 H 2.784803 4.029806 4.958105 4.925199 3.951192 26 H 5.046778 6.381735 7.250509 6.989964 5.777999 27 H 7.271448 8.599754 9.080632 8.337695 6.947704 28 H 6.959728 8.329853 9.048394 8.546003 7.201311 29 H 7.048307 8.409732 9.075260 8.519085 7.163420 16 17 18 19 20 16 H 0.000000 17 H 2.441820 0.000000 18 O 4.560902 2.726541 0.000000 19 C 4.833727 2.512335 1.411034 0.000000 20 H 5.919119 3.589629 2.006362 1.086912 0.000000 21 H 4.619187 2.309965 2.073644 1.093646 1.780155 22 H 4.620694 2.291394 2.074299 1.093607 1.779524 23 H 4.929194 4.280188 2.519434 3.927202 4.404027 24 H 4.275206 4.937534 4.464497 5.720614 6.470242 25 H 4.421490 5.893309 6.180330 7.258226 8.125360 26 H 5.894410 7.868388 8.534011 9.540029 10.463086 27 H 6.521728 8.934185 10.438264 11.130723 12.176244 28 H 7.026140 9.299980 10.387891 11.259146 12.249136 29 H 6.927601 9.236925 10.419386 11.256025 12.259919 21 22 23 24 25 21 H 0.000000 22 H 1.785694 0.000000 23 H 4.402760 4.432859 0.000000 24 H 5.963213 6.002923 2.473511 0.000000 25 H 7.523787 7.226557 4.563980 2.365012 0.000000 26 H 9.686212 9.468226 6.931173 4.545557 2.454496 27 H 10.947837 11.014887 9.404536 7.119716 5.487883 28 H 11.123878 11.279048 8.983684 6.565289 5.079140 29 H 11.239206 11.118851 9.099873 6.715381 4.746950 26 27 28 29 26 H 0.000000 27 H 3.716501 0.000000 28 H 3.103580 1.762826 0.000000 29 H 2.502897 1.767519 1.761515 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] Deg. of freedom 81 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 5.482663 -0.159525 0.025198 2 6 0 3.978735 -0.102538 0.030721 3 6 0 3.307330 1.043506 0.449446 4 6 0 1.922923 1.110962 0.431586 5 6 0 1.157108 0.030307 -0.008124 6 6 0 1.829572 -1.118338 -0.425406 7 6 0 3.214811 -1.182314 -0.403142 8 1 0 3.712845 -2.086044 -0.737250 9 1 0 1.260852 -1.964918 -0.792225 10 6 0 -0.322005 0.100848 -0.027330 11 6 0 -0.982853 1.276550 -0.401364 12 6 0 -2.360434 1.349706 -0.421878 13 6 0 -3.126666 0.239646 -0.066077 14 6 0 -2.492144 -0.939030 0.309491 15 6 0 -1.102257 -0.994618 0.324958 16 1 0 -0.619907 -1.911123 0.644162 17 1 0 -3.059315 -1.811765 0.600567 18 8 0 -4.474023 0.406050 -0.116320 19 6 0 -5.280437 -0.706487 0.204580 20 1 0 -6.309762 -0.377338 0.088267 21 1 0 -5.086721 -1.542589 -0.473261 22 1 0 -5.116726 -1.028883 1.236683 23 1 0 -2.873020 2.255122 -0.720697 24 1 0 -0.402240 2.140117 -0.703971 25 1 0 1.426627 2.005528 0.789484 26 1 0 3.878559 1.894408 0.804826 27 1 0 5.839581 -1.185901 0.113112 28 1 0 5.882808 0.253042 -0.904300 29 1 0 5.900522 0.419893 0.849205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5929887 0.2384963 0.2229678 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 883.6552157182 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.01D-06 NBF= 489 NBsUse= 487 1.00D-06 EigRej= 8.00D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-13362/124464/Gau-5158.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001256 0.000012 -0.000014 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -617.055202635 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0039 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 0.000072378 -0.000002202 -0.000014804 2 6 -0.000109301 -0.000133899 0.000015905 3 6 0.000023965 0.000041716 0.000005842 4 6 0.000010136 0.000035058 -0.000021449 5 6 -0.000020113 0.000000753 -0.000006721 6 6 0.000010778 0.000061716 0.000025997 7 6 0.000010800 0.000021512 -0.000015676 8 1 0.000005831 -0.000034653 0.000009091 9 1 0.000004626 -0.000004844 -0.000000087 10 6 0.000073156 0.000064165 -0.000004692 11 6 -0.000040274 -0.000030311 -0.000113912 12 6 0.000011974 -0.000014733 0.000111595 13 6 0.000079967 -0.000050169 0.000009102 14 6 -0.000040937 -0.000001236 -0.000060817 15 6 -0.000038030 -0.000038906 0.000088939 16 1 0.000003399 0.000013168 0.000002249 17 1 -0.000001204 0.000008906 0.000005421 18 8 -0.000069415 0.000099489 -0.000014787 19 6 0.000046933 -0.000038871 -0.000010351 20 1 0.000012421 -0.000011761 0.000002183 21 1 0.000007207 0.000014719 0.000020229 22 1 -0.000001367 0.000015538 -0.000013698 23 1 0.000008632 -0.000013535 -0.000018336 24 1 0.000010336 -0.000010150 -0.000003555 25 1 -0.000004371 -0.000016883 -0.000004466 26 1 -0.000002479 -0.000055183 0.000001342 27 1 0.000025235 0.000053414 0.000058610 28 1 -0.000057251 0.000001687 -0.000009080 29 1 -0.000033032 0.000025496 -0.000044074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133899 RMS 0.000041337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101756 RMS 0.000024775 Search for a local minimum. Step number 13 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -7.10D-06 DEPred=-4.49D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 6.7957D-01 7.2068D-01 Trust test= 1.58D+00 RLast= 2.40D-01 DXMaxT set to 6.80D-01 ITU= 1 1 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00000 0.00302 0.01013 0.01670 0.01814 Eigenvalues --- 0.01830 0.01955 0.02094 0.02148 0.02191 Eigenvalues --- 0.02202 0.02205 0.02217 0.02221 0.02223 Eigenvalues --- 0.02236 0.02245 0.02263 0.02268 0.02339 Eigenvalues --- 0.02863 0.03315 0.06971 0.07571 0.10212 Eigenvalues --- 0.10840 0.13634 0.15402 0.15919 0.15993 Eigenvalues --- 0.15995 0.15996 0.15998 0.16001 0.16018 Eigenvalues --- 0.16058 0.16150 0.16367 0.16492 0.17722 Eigenvalues --- 0.21973 0.22047 0.22982 0.23052 0.23583 Eigenvalues --- 0.24026 0.24130 0.24836 0.25085 0.25803 Eigenvalues --- 0.31816 0.33974 0.34472 0.34527 0.34635 Eigenvalues --- 0.35053 0.35156 0.35311 0.35432 0.35520 Eigenvalues --- 0.35658 0.35667 0.35690 0.35819 0.35901 Eigenvalues --- 0.36416 0.37201 0.39546 0.42773 0.42861 Eigenvalues --- 0.43167 0.43503 0.45649 0.46364 0.46741 Eigenvalues --- 0.47031 0.47271 0.48308 0.49807 0.50084 Eigenvalues --- 0.62272 Eigenvalue 1 is 2.34D-06 Eigenvector: D1 D5 D3 D2 D6 1 -0.42135 -0.41644 -0.40286 -0.39981 -0.39489 D4 D56 D55 D30 D63 1 -0.38131 0.06591 0.06367 0.04153 -0.03989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-2.79692601D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57716 0.66214 -0.23931 Iteration 1 RMS(Cart)= 0.01216250 RMS(Int)= 0.00024040 Iteration 2 RMS(Cart)= 0.00024879 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84407 0.00001 -0.00004 0.00008 0.00004 2.84411 R2 2.06021 -0.00007 0.00024 -0.00006 0.00018 2.06038 R3 2.06516 0.00000 0.00000 -0.00009 -0.00010 2.06507 R4 2.06086 -0.00002 -0.00017 0.00006 -0.00011 2.06075 R5 2.63177 0.00004 -0.00028 -0.00017 -0.00045 2.63132 R6 2.63055 -0.00004 0.00029 0.00017 0.00046 2.63101 R7 2.61947 0.00001 0.00028 0.00012 0.00041 2.61988 R8 2.04984 0.00000 -0.00006 -0.00001 -0.00007 2.04977 R9 2.63726 0.00002 -0.00029 -0.00015 -0.00044 2.63682 R10 2.04811 0.00000 0.00001 -0.00002 -0.00001 2.04810 R11 2.63596 -0.00004 0.00032 0.00013 0.00045 2.63641 R12 2.79853 0.00000 0.00007 -0.00001 0.00006 2.79859 R13 2.62085 -0.00001 -0.00030 -0.00017 -0.00047 2.62038 R14 2.04815 -0.00001 -0.00001 0.00000 -0.00001 2.04814 R15 2.04963 -0.00001 0.00007 0.00000 0.00007 2.04970 R16 2.64487 -0.00006 0.00011 -0.00017 -0.00007 2.64480 R17 2.62730 0.00006 -0.00008 0.00018 0.00010 2.62740 R18 2.60721 0.00008 -0.00012 0.00019 0.00008 2.60728 R19 2.04792 0.00000 0.00000 -0.00001 -0.00001 2.04791 R20 2.63611 -0.00001 0.00002 -0.00017 -0.00015 2.63596 R21 2.04564 -0.00001 0.00003 -0.00004 -0.00001 2.04563 R22 2.62730 0.00002 -0.00008 0.00010 0.00002 2.62731 R23 2.56724 -0.00002 0.00007 0.00012 0.00018 2.56742 R24 2.62877 -0.00006 0.00009 -0.00017 -0.00007 2.62870 R25 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R26 2.04801 -0.00001 -0.00001 -0.00001 -0.00002 2.04799 R27 2.66647 -0.00001 0.00003 0.00000 0.00003 2.66650 R28 2.05397 0.00000 0.00000 0.00000 0.00001 2.05397 R29 2.06669 0.00000 0.00000 -0.00002 -0.00002 2.06667 R30 2.06662 -0.00001 0.00000 -0.00004 -0.00004 2.06658 A1 1.94174 -0.00007 -0.00007 0.00033 0.00027 1.94201 A2 1.93341 0.00000 -0.00029 0.00004 -0.00025 1.93315 A3 1.93906 0.00010 0.00013 -0.00019 -0.00006 1.93900 A4 1.87982 -0.00002 -0.00041 0.00003 -0.00038 1.87944 A5 1.89001 0.00001 0.00014 0.00011 0.00025 1.89026 A6 1.87735 -0.00002 0.00051 -0.00033 0.00018 1.87753 A7 2.11065 0.00003 0.00091 0.00001 0.00092 2.11157 A8 2.11516 -0.00004 -0.00091 -0.00003 -0.00094 2.11422 A9 2.05721 0.00000 0.00001 0.00000 0.00001 2.05722 A10 2.11491 -0.00002 -0.00001 0.00000 -0.00001 2.11490 A11 2.08306 0.00001 0.00005 0.00000 0.00005 2.08311 A12 2.08517 0.00000 -0.00004 0.00000 -0.00004 2.08513 A13 2.11113 -0.00001 0.00002 -0.00001 0.00001 2.11114 A14 2.08662 0.00000 -0.00003 -0.00005 -0.00008 2.08654 A15 2.08507 0.00000 0.00001 0.00006 0.00007 2.08514 A16 2.05709 0.00000 -0.00001 0.00002 0.00001 2.05711 A17 2.11213 0.00005 0.00000 0.00003 0.00003 2.11216 A18 2.11396 -0.00006 0.00002 -0.00005 -0.00004 2.11392 A19 2.11145 0.00001 -0.00001 -0.00001 -0.00002 2.11143 A20 2.08459 0.00000 -0.00004 -0.00006 -0.00010 2.08449 A21 2.08691 0.00000 0.00005 0.00007 0.00012 2.08703 A22 2.11455 0.00001 0.00001 -0.00001 0.00000 2.11455 A23 2.08328 -0.00001 -0.00011 -0.00005 -0.00016 2.08312 A24 2.08532 0.00000 0.00010 0.00005 0.00015 2.08548 A25 2.11189 0.00003 -0.00012 -0.00004 -0.00016 2.11173 A26 2.11730 -0.00003 0.00012 0.00000 0.00012 2.11743 A27 2.05399 0.00000 0.00000 0.00003 0.00004 2.05403 A28 2.11761 -0.00001 0.00000 0.00001 0.00001 2.11762 A29 2.08407 0.00001 -0.00006 0.00007 0.00001 2.08409 A30 2.08122 0.00001 0.00006 -0.00008 -0.00002 2.08120 A31 2.09724 -0.00001 0.00000 -0.00008 -0.00008 2.09716 A32 2.11912 -0.00001 0.00001 -0.00016 -0.00015 2.11897 A33 2.06677 0.00001 -0.00001 0.00024 0.00023 2.06701 A34 2.08615 0.00001 0.00002 0.00011 0.00012 2.08628 A35 2.02402 0.00000 0.00001 -0.00008 -0.00007 2.02394 A36 2.17302 -0.00001 -0.00003 -0.00002 -0.00005 2.17297 A37 2.08619 -0.00001 0.00000 -0.00003 -0.00003 2.08616 A38 2.11512 0.00000 -0.00006 -0.00010 -0.00016 2.11496 A39 2.08182 0.00001 0.00005 0.00014 0.00019 2.08201 A40 2.12519 0.00001 -0.00003 -0.00003 -0.00006 2.12513 A41 2.08425 -0.00001 0.00006 -0.00006 0.00000 2.08424 A42 2.07345 0.00000 -0.00003 0.00009 0.00006 2.07352 A43 2.05084 -0.00002 0.00000 -0.00007 -0.00007 2.05077 A44 1.85263 0.00001 -0.00003 -0.00003 -0.00007 1.85257 A45 1.93970 0.00001 -0.00010 -0.00001 -0.00011 1.93959 A46 1.94069 -0.00001 0.00009 -0.00010 -0.00001 1.94067 A47 1.91021 -0.00001 0.00007 0.00000 0.00007 1.91028 A48 1.90926 0.00000 0.00000 0.00004 0.00003 1.90929 A49 1.91033 0.00000 -0.00002 0.00011 0.00009 1.91042 D1 2.69775 0.00004 -0.03528 -0.00812 -0.04340 2.65435 D2 -0.46338 0.00001 -0.03524 -0.00893 -0.04417 -0.50755 D3 -1.49498 -0.00003 -0.03603 -0.00784 -0.04387 -1.53885 D4 1.62707 -0.00007 -0.03599 -0.00865 -0.04464 1.58243 D5 0.59060 0.00001 -0.03550 -0.00836 -0.04385 0.54675 D6 -2.57053 -0.00002 -0.03546 -0.00917 -0.04463 -2.61516 D7 3.11905 -0.00004 -0.00012 -0.00073 -0.00085 3.11821 D8 -0.03308 -0.00005 -0.00033 -0.00042 -0.00076 -0.03384 D9 -0.00363 -0.00001 -0.00014 0.00006 -0.00009 -0.00372 D10 3.12742 -0.00002 -0.00036 0.00036 0.00000 3.12742 D11 -3.11660 0.00005 0.00015 0.00089 0.00104 -3.11557 D12 0.01597 0.00005 0.00034 0.00029 0.00063 0.01660 D13 0.00603 0.00002 0.00020 0.00010 0.00030 0.00633 D14 3.13860 0.00001 0.00039 -0.00050 -0.00011 3.13849 D15 -0.00051 0.00000 -0.00007 -0.00015 -0.00023 -0.00074 D16 3.11172 -0.00001 0.00009 -0.00016 -0.00007 3.11165 D17 -3.13155 0.00001 0.00014 -0.00046 -0.00032 -3.13187 D18 -0.01932 0.00000 0.00031 -0.00047 -0.00016 -0.01948 D19 0.00232 0.00000 0.00024 0.00009 0.00033 0.00265 D20 3.14125 -0.00001 0.00045 0.00010 0.00055 -3.14138 D21 -3.10994 0.00001 0.00008 0.00010 0.00018 -3.10976 D22 0.02899 0.00000 0.00029 0.00011 0.00040 0.02939 D23 0.00007 0.00001 -0.00019 0.00007 -0.00012 -0.00005 D24 -3.11845 -0.00001 0.00000 -0.00006 -0.00006 -3.11850 D25 -3.13886 0.00001 -0.00040 0.00006 -0.00034 -3.13920 D26 0.02581 0.00000 -0.00022 -0.00007 -0.00028 0.02553 D27 0.67703 0.00000 -0.00064 0.00012 -0.00052 0.67651 D28 -2.46405 -0.00001 -0.00020 -0.00037 -0.00057 -2.46462 D29 -2.46731 -0.00001 -0.00042 0.00013 -0.00029 -2.46760 D30 0.67480 -0.00002 0.00002 -0.00036 -0.00034 0.67446 D31 -0.00434 -0.00002 -0.00003 -0.00017 -0.00020 -0.00453 D32 -3.13690 -0.00001 -0.00022 0.00043 0.00021 -3.13668 D33 3.11415 0.00000 -0.00022 -0.00004 -0.00026 3.11389 D34 -0.01841 0.00000 -0.00040 0.00055 0.00015 -0.01826 D35 3.14140 -0.00001 0.00005 -0.00008 -0.00002 3.14137 D36 0.02571 -0.00001 0.00012 -0.00015 -0.00004 0.02567 D37 -0.00069 0.00000 -0.00037 0.00040 0.00003 -0.00067 D38 -3.11638 0.00000 -0.00031 0.00032 0.00001 -3.11637 D39 -3.14092 0.00001 -0.00009 0.00021 0.00012 -3.14080 D40 0.02729 0.00000 0.00013 -0.00005 0.00008 0.02738 D41 0.00118 0.00001 0.00033 -0.00027 0.00007 0.00124 D42 -3.11380 0.00000 0.00056 -0.00052 0.00003 -3.11377 D43 -0.00017 0.00000 0.00007 -0.00020 -0.00013 -0.00031 D44 -3.13048 0.00000 0.00011 -0.00015 -0.00004 -3.13052 D45 3.11555 0.00000 0.00001 -0.00013 -0.00012 3.11543 D46 -0.01475 0.00000 0.00005 -0.00008 -0.00003 -0.01478 D47 0.00059 0.00000 0.00027 -0.00013 0.00014 0.00073 D48 3.14152 0.00001 -0.00053 0.00057 0.00004 3.14156 D49 3.13123 0.00000 0.00023 -0.00018 0.00005 3.13128 D50 -0.01102 0.00001 -0.00057 0.00051 -0.00005 -0.01108 D51 -0.00012 0.00000 -0.00030 0.00026 -0.00005 -0.00017 D52 3.12985 0.00000 -0.00058 0.00045 -0.00013 3.12972 D53 -3.14100 -0.00001 0.00057 -0.00050 0.00006 -3.14093 D54 -0.01102 0.00000 0.00029 -0.00031 -0.00002 -0.01104 D55 3.11436 0.00004 -0.00348 0.00317 -0.00031 3.11405 D56 -0.02793 0.00005 -0.00432 0.00391 -0.00041 -0.02835 D57 -0.00078 -0.00001 0.00000 -0.00005 -0.00006 -0.00084 D58 3.11435 0.00000 -0.00022 0.00020 -0.00002 3.11433 D59 -3.13098 -0.00001 0.00027 -0.00024 0.00002 -3.13095 D60 -0.01584 0.00000 0.00005 0.00001 0.00006 -0.01579 D61 -3.12371 -0.00003 0.00297 -0.00277 0.00020 -3.12351 D62 -1.04821 -0.00003 0.00298 -0.00280 0.00018 -1.04803 D63 1.08458 -0.00003 0.00295 -0.00274 0.00021 1.08479 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.083463 0.001800 NO RMS Displacement 0.012163 0.001200 NO Predicted change in Energy=-1.897383D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010502 0.012053 0.001847 2 6 0 -0.002508 0.007731 1.506860 3 6 0 1.195021 0.001289 2.217320 4 6 0 1.207270 0.025029 3.603442 5 6 0 0.017266 0.057078 4.331352 6 6 0 -1.182592 0.061155 3.619517 7 6 0 -1.190027 0.034247 2.233155 8 1 0 -2.136829 0.042733 1.704031 9 1 0 -2.121611 0.107557 4.158752 10 6 0 0.028851 0.082731 5.812035 11 6 0 0.982067 0.830807 6.512432 12 6 0 0.999118 0.859894 7.891736 13 6 0 0.054964 0.135732 8.619667 14 6 0 -0.901416 -0.615156 7.945517 15 6 0 -0.903262 -0.633421 6.554591 16 1 0 -1.637862 -1.242906 6.041362 17 1 0 -1.638518 -1.194787 8.482903 18 8 0 0.150245 0.225158 9.971988 19 6 0 -0.809827 -0.467267 10.740020 20 1 0 -0.574339 -0.256220 11.779919 21 1 0 -1.821146 -0.115760 10.517055 22 1 0 -0.752292 -1.545425 10.566240 23 1 0 1.729478 1.446103 8.434635 24 1 0 1.707130 1.418325 5.961502 25 1 0 2.153808 -0.008902 4.130270 26 1 0 2.134302 -0.032621 1.675884 27 1 0 -0.912146 -0.459209 -0.390229 28 1 0 0.023842 1.034338 -0.382777 29 1 0 0.854538 -0.518974 -0.396794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505040 0.000000 3 C 2.522245 1.392433 0.000000 4 C 3.801923 2.420644 1.386380 0.000000 5 C 4.329828 2.824992 2.420610 1.395345 0.000000 6 C 3.803122 2.420490 2.760939 2.390189 1.395129 7 C 2.523986 1.392268 2.385328 2.761305 2.420848 8 H 2.723901 2.143695 3.371411 3.845917 3.397521 9 H 4.663234 3.396041 3.844541 3.375889 2.146423 10 C 5.810751 4.305943 3.780022 2.503974 1.480951 11 C 6.636510 5.167455 4.379662 3.026916 2.507311 12 C 7.999282 6.518901 5.742349 4.373762 3.779534 13 C 8.618955 7.114191 6.504449 5.148065 4.289202 14 C 8.018042 6.530875 6.130848 4.869292 3.789204 15 C 6.644706 5.167401 4.859792 3.687436 2.503389 16 H 6.379573 4.979978 4.918998 3.955488 2.711742 17 H 8.719817 7.265519 6.979762 5.778893 4.641570 18 O 9.973714 8.469298 7.827935 6.458772 5.644707 19 C 10.778545 9.280552 8.767861 7.432482 6.483059 20 H 11.794612 10.292347 9.728323 8.373053 7.478590 21 H 10.670724 9.192731 8.831566 7.549117 6.455428 22 H 10.704316 9.222084 8.711419 7.401808 6.483368 23 H 8.729028 7.284419 6.405321 5.062863 4.658110 24 H 6.359665 4.975587 4.035981 2.784166 2.714041 25 H 4.661390 3.395918 2.139803 1.083806 2.146998 26 H 2.721136 2.143864 1.084689 2.139670 3.397263 27 H 1.090309 2.155092 3.384010 4.547067 4.839802 28 H 1.092787 2.150661 3.033043 4.278919 4.814362 29 H 1.090504 2.153100 2.687041 4.052437 4.836137 6 7 8 9 10 6 C 0.000000 7 C 1.386643 0.000000 8 H 2.140092 1.084656 0.000000 9 H 1.083828 2.140361 2.455624 0.000000 10 C 2.505034 3.781058 4.644079 2.712646 0.000000 11 C 3.694194 4.864639 5.785265 3.961782 1.399569 12 C 4.863095 6.123200 6.984956 4.923426 2.422923 13 C 5.151563 6.507521 7.255248 4.963672 2.808253 14 C 4.387565 5.756396 6.396500 4.043609 2.429853 15 C 3.029047 4.382103 5.050427 2.788095 1.390359 16 H 2.788042 4.041548 4.551294 2.366851 2.141923 17 H 5.043589 6.385219 6.908899 4.541780 3.397897 18 O 6.492861 7.856355 8.580391 6.242506 4.164160 19 C 7.149808 8.530113 9.147138 6.735302 5.029007 20 H 8.189192 9.571006 10.200700 7.785151 6.007859 21 H 6.929291 8.309260 8.820100 6.369315 5.059555 22 H 7.143054 8.492778 9.109223 6.757462 5.085620 23 H 5.795135 6.998228 7.887890 5.908110 3.410124 24 H 3.959456 4.920341 5.898672 4.430268 2.150063 25 H 3.375995 3.844755 4.929389 4.277100 2.711489 26 H 3.845554 3.371377 4.271888 4.929206 4.642626 27 H 4.052405 2.683815 2.477443 4.741019 6.296607 28 H 4.291960 3.052337 3.163313 5.107580 6.267478 29 H 4.540616 3.376822 3.698277 5.477499 6.292326 11 12 13 14 15 11 C 0.000000 12 C 1.379716 0.000000 13 C 2.404805 1.394891 0.000000 14 C 2.773454 2.406386 1.390315 0.000000 15 C 2.387511 2.763511 2.402984 1.391046 0.000000 16 H 3.374347 3.846988 3.378455 2.135937 1.083750 17 H 3.853992 3.395337 2.157978 1.080776 2.138719 18 O 3.609331 2.334722 1.358621 2.432839 3.677722 19 C 4.771623 3.625792 2.367989 2.799913 4.189768 20 H 5.599147 4.340444 3.246051 3.865030 5.249240 21 H 4.979056 3.974681 2.680134 2.776348 4.100195 22 H 5.008776 4.000746 2.695756 2.784929 4.116778 23 H 2.152226 1.082500 2.134316 3.377814 3.845816 24 H 1.083705 2.130476 3.382386 3.856925 3.372768 25 H 2.784382 4.029483 4.957897 4.925245 3.951333 26 H 5.046320 6.381382 7.250386 6.990223 5.778368 27 H 7.273164 8.601390 9.081161 8.337212 6.947011 28 H 6.964447 8.333615 9.047234 8.540340 7.195000 29 H 7.040992 8.403683 9.075490 8.525653 7.171102 16 17 18 19 20 16 H 0.000000 17 H 2.442016 0.000000 18 O 4.560961 2.726406 0.000000 19 C 4.833699 2.512089 1.411051 0.000000 20 H 5.919094 3.589387 2.006330 1.086916 0.000000 21 H 4.619078 2.309854 2.073572 1.093634 1.780192 22 H 4.620635 2.290989 2.074288 1.093588 1.779532 23 H 4.929249 4.280190 2.519551 3.927322 4.404135 24 H 4.275219 4.937527 4.464475 5.720557 6.470176 25 H 4.421742 5.893511 6.180188 7.258239 8.125336 26 H 5.895032 7.868946 8.533949 9.540198 10.463186 27 H 6.519679 8.933150 10.438994 11.130723 12.176528 28 H 7.015458 9.291540 10.387103 11.254618 12.245593 29 H 6.941612 9.247760 10.419280 11.260613 12.263077 21 22 23 24 25 21 H 0.000000 22 H 1.785723 0.000000 23 H 4.402592 4.433076 0.000000 24 H 5.962819 6.003014 2.473390 0.000000 25 H 7.523476 7.226896 4.563403 2.364298 0.000000 26 H 9.686009 9.468866 6.930456 4.544693 2.454578 27 H 10.950483 11.011341 9.406733 7.122516 5.480672 28 H 11.114542 11.275572 8.990300 6.575011 5.098303 29 H 11.244285 11.127605 9.089619 6.701340 4.737360 26 27 28 29 26 H 0.000000 27 H 3.705624 0.000000 28 H 3.135367 1.762616 0.000000 29 H 2.484015 1.767707 1.761542 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] Deg. of freedom 81 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 5.482664 -0.159659 0.023396 2 6 0 3.978746 -0.102056 0.030908 3 6 0 3.307365 1.043822 0.449333 4 6 0 1.922723 1.110993 0.431906 5 6 0 1.157114 0.030285 -0.007301 6 6 0 1.829767 -1.118640 -0.424306 7 6 0 3.214768 -1.182391 -0.402248 8 1 0 3.713054 -2.086073 -0.736238 9 1 0 1.261004 -1.965359 -0.790719 10 6 0 -0.322033 0.100731 -0.026709 11 6 0 -0.982692 1.276478 -0.400800 12 6 0 -2.360303 1.349760 -0.421599 13 6 0 -3.126568 0.239700 -0.066176 14 6 0 -2.492275 -0.939084 0.309479 15 6 0 -1.102434 -0.994774 0.325344 16 1 0 -0.620188 -1.911299 0.644613 17 1 0 -3.059769 -1.811678 0.600349 18 8 0 -4.473998 0.406216 -0.116725 19 6 0 -5.280494 -0.706493 0.203440 20 1 0 -6.309769 -0.377293 0.086793 21 1 0 -5.086380 -1.542260 -0.474681 22 1 0 -5.117198 -1.029229 1.235482 23 1 0 -2.872603 2.255318 -0.720460 24 1 0 -0.401962 2.140023 -0.703223 25 1 0 1.426434 2.005599 0.789694 26 1 0 3.878478 1.895008 0.804105 27 1 0 5.839996 -1.181249 0.155464 28 1 0 5.879781 0.210940 -0.924832 29 1 0 5.903021 0.455801 0.819454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5930672 0.2385005 0.2229648 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 883.6558319670 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.01D-06 NBF= 489 NBsUse= 487 1.00D-06 EigRej= 7.99D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-13362/124464/Gau-5158.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000590 0.000000 0.000003 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -617.055202144 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0039 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 0.000105806 -0.000087454 -0.000003067 2 6 -0.000120700 -0.000131240 0.000005808 3 6 0.000024039 0.000032720 -0.000002948 4 6 0.000011637 0.000041960 -0.000022853 5 6 -0.000036189 -0.000003336 0.000013339 6 6 0.000026373 0.000057123 0.000052075 7 6 0.000015762 0.000039763 -0.000049961 8 1 0.000003422 -0.000044025 0.000015851 9 1 -0.000001945 -0.000007353 -0.000001803 10 6 0.000049623 0.000043132 -0.000024765 11 6 -0.000034832 -0.000025930 -0.000074049 12 6 0.000031319 0.000009330 0.000031155 13 6 0.000083136 -0.000064008 0.000119523 14 6 -0.000027307 0.000004208 -0.000033708 15 6 -0.000016242 -0.000015031 0.000050545 16 1 -0.000003100 0.000009366 0.000002035 17 1 -0.000008111 0.000006027 -0.000012750 18 8 -0.000085386 0.000086190 -0.000074341 19 6 0.000071429 -0.000010603 -0.000015558 20 1 0.000004096 -0.000016310 0.000002730 21 1 -0.000004365 0.000007320 0.000029585 22 1 -0.000006507 0.000004050 -0.000011193 23 1 0.000000243 -0.000019123 -0.000001124 24 1 0.000009924 -0.000008992 -0.000005373 25 1 -0.000002361 -0.000015969 -0.000003637 26 1 0.000000100 -0.000060806 0.000004279 27 1 0.000025449 0.000072343 0.000062190 28 1 -0.000032083 0.000062222 -0.000029788 29 1 -0.000083230 0.000034426 -0.000022199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131240 RMS 0.000044242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096294 RMS 0.000025690 Search for a local minimum. Step number 14 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= 4.91D-07 DEPred=-1.90D-06 R=-2.59D-01 Trust test=-2.59D-01 RLast= 1.08D-01 DXMaxT set to 3.40D-01 ITU= -1 1 1 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00020 0.00164 0.00537 0.01553 0.01764 Eigenvalues --- 0.01830 0.01868 0.02063 0.02139 0.02180 Eigenvalues --- 0.02192 0.02205 0.02207 0.02219 0.02221 Eigenvalues --- 0.02235 0.02244 0.02261 0.02266 0.02353 Eigenvalues --- 0.02806 0.03338 0.06609 0.08145 0.10139 Eigenvalues --- 0.10828 0.11661 0.15463 0.15929 0.15982 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16017 Eigenvalues --- 0.16061 0.16114 0.16357 0.17103 0.17877 Eigenvalues --- 0.21577 0.22024 0.22375 0.22993 0.23363 Eigenvalues --- 0.23985 0.24131 0.24830 0.25086 0.26253 Eigenvalues --- 0.30188 0.31842 0.34436 0.34524 0.34651 Eigenvalues --- 0.34958 0.35152 0.35285 0.35431 0.35514 Eigenvalues --- 0.35602 0.35667 0.35668 0.35734 0.35916 Eigenvalues --- 0.36053 0.37039 0.38960 0.42770 0.42824 Eigenvalues --- 0.43130 0.43734 0.45664 0.46621 0.46701 Eigenvalues --- 0.46856 0.47641 0.48109 0.48784 0.50275 Eigenvalues --- 0.61766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-2.94261435D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48495 0.42984 -1.46389 0.54911 Iteration 1 RMS(Cart)= 0.01789393 RMS(Int)= 0.00047557 Iteration 2 RMS(Cart)= 0.00049269 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84411 -0.00001 0.00011 0.00003 0.00014 2.84425 R2 2.06038 -0.00008 -0.00044 0.00003 -0.00041 2.05997 R3 2.06507 0.00007 -0.00004 -0.00119 -0.00123 2.06384 R4 2.06075 -0.00007 0.00029 0.00017 0.00046 2.06121 R5 2.63132 0.00004 0.00039 0.00025 0.00064 2.63196 R6 2.63101 -0.00004 -0.00040 -0.00036 -0.00076 2.63025 R7 2.61988 0.00001 -0.00041 -0.00019 -0.00060 2.61928 R8 2.04977 0.00000 0.00009 -0.00002 0.00007 2.04983 R9 2.63682 0.00003 0.00041 0.00010 0.00051 2.63733 R10 2.04810 0.00000 -0.00003 0.00000 -0.00003 2.04807 R11 2.63641 -0.00004 -0.00048 0.00012 -0.00036 2.63605 R12 2.79859 -0.00002 -0.00012 0.00039 0.00027 2.79886 R13 2.62038 0.00001 0.00042 -0.00004 0.00038 2.62076 R14 2.04814 0.00000 0.00003 -0.00029 -0.00027 2.04787 R15 2.04970 -0.00001 -0.00012 -0.00002 -0.00014 2.04956 R16 2.64480 -0.00004 -0.00027 -0.00167 -0.00194 2.64286 R17 2.62740 0.00003 0.00022 0.00191 0.00214 2.62954 R18 2.60728 0.00006 0.00030 0.00160 0.00190 2.60918 R19 2.04791 0.00000 -0.00001 0.00003 0.00002 2.04793 R20 2.63596 0.00003 -0.00012 -0.00126 -0.00138 2.63458 R21 2.04563 -0.00001 -0.00007 -0.00025 -0.00031 2.04531 R22 2.62731 0.00003 0.00019 0.00091 0.00110 2.62842 R23 2.56742 -0.00007 -0.00006 0.00048 0.00043 2.56785 R24 2.62870 -0.00003 -0.00025 -0.00150 -0.00175 2.62695 R25 2.04237 0.00000 0.00000 0.00004 0.00004 2.04241 R26 2.04799 0.00000 0.00001 -0.00031 -0.00029 2.04770 R27 2.66650 -0.00001 -0.00006 -0.00014 -0.00020 2.66630 R28 2.05397 0.00000 -0.00001 0.00010 0.00009 2.05406 R29 2.06667 0.00001 0.00000 -0.00009 -0.00009 2.06658 R30 2.06658 0.00000 -0.00003 -0.00017 -0.00020 2.06638 A1 1.94201 -0.00007 0.00022 -0.00126 -0.00104 1.94097 A2 1.93315 0.00000 0.00050 -0.00157 -0.00107 1.93208 A3 1.93900 0.00010 -0.00026 0.00181 0.00155 1.94055 A4 1.87944 -0.00001 0.00067 -0.00007 0.00060 1.88003 A5 1.89026 0.00001 -0.00015 0.00094 0.00079 1.89105 A6 1.87753 -0.00002 -0.00101 0.00019 -0.00081 1.87672 A7 2.11157 0.00002 -0.00149 0.00083 -0.00066 2.11092 A8 2.11422 -0.00002 0.00148 -0.00094 0.00055 2.11477 A9 2.05722 0.00000 -0.00001 0.00010 0.00009 2.05732 A10 2.11490 -0.00001 0.00002 -0.00007 -0.00005 2.11485 A11 2.08311 0.00002 -0.00009 -0.00006 -0.00014 2.08297 A12 2.08513 0.00000 0.00007 0.00011 0.00018 2.08531 A13 2.11114 0.00000 -0.00004 0.00008 0.00004 2.11118 A14 2.08654 0.00000 0.00002 0.00002 0.00005 2.08659 A15 2.08514 0.00000 0.00001 -0.00007 -0.00006 2.08508 A16 2.05711 0.00000 0.00003 -0.00019 -0.00016 2.05695 A17 2.11216 0.00005 0.00004 0.00011 0.00015 2.11231 A18 2.11392 -0.00005 -0.00007 0.00008 0.00001 2.11393 A19 2.11143 0.00001 0.00001 0.00015 0.00016 2.11159 A20 2.08449 0.00000 0.00004 0.00033 0.00037 2.08486 A21 2.08703 -0.00001 -0.00004 -0.00049 -0.00054 2.08650 A22 2.11455 0.00001 -0.00001 -0.00008 -0.00009 2.11446 A23 2.08312 0.00000 0.00016 -0.00009 0.00007 2.08318 A24 2.08548 -0.00001 -0.00015 0.00016 0.00001 2.08549 A25 2.11173 0.00004 0.00021 0.00040 0.00061 2.11234 A26 2.11743 -0.00004 -0.00022 -0.00024 -0.00046 2.11697 A27 2.05403 0.00000 0.00001 -0.00016 -0.00015 2.05388 A28 2.11762 -0.00001 0.00000 0.00022 0.00021 2.11783 A29 2.08409 0.00000 0.00014 0.00047 0.00061 2.08470 A30 2.08120 0.00000 -0.00013 -0.00069 -0.00082 2.08038 A31 2.09716 0.00000 -0.00004 -0.00038 -0.00042 2.09674 A32 2.11897 0.00001 -0.00010 -0.00105 -0.00115 2.11782 A33 2.06701 -0.00001 0.00014 0.00143 0.00157 2.06858 A34 2.08628 -0.00002 0.00002 0.00042 0.00043 2.08671 A35 2.02394 0.00001 -0.00005 0.00029 0.00024 2.02418 A36 2.17297 0.00001 0.00004 -0.00071 -0.00067 2.17229 A37 2.08616 0.00000 -0.00002 -0.00015 -0.00017 2.08599 A38 2.11496 0.00002 0.00005 -0.00082 -0.00077 2.11419 A39 2.08201 -0.00002 -0.00002 0.00096 0.00094 2.08294 A40 2.12513 0.00002 0.00004 0.00005 0.00009 2.12522 A41 2.08424 -0.00001 -0.00013 -0.00037 -0.00050 2.08375 A42 2.07352 -0.00001 0.00010 0.00032 0.00042 2.07393 A43 2.05077 0.00001 -0.00003 -0.00062 -0.00065 2.05012 A44 1.85257 0.00002 0.00004 0.00018 0.00023 1.85280 A45 1.93959 0.00003 0.00016 0.00007 0.00023 1.93982 A46 1.94067 -0.00001 -0.00019 -0.00035 -0.00054 1.94013 A47 1.91028 -0.00002 -0.00011 -0.00004 -0.00015 1.91012 A48 1.90929 -0.00001 0.00001 -0.00014 -0.00012 1.90917 A49 1.91042 -0.00001 0.00008 0.00027 0.00035 1.91077 D1 2.65435 0.00005 0.05465 0.01360 0.06826 2.72261 D2 -0.50755 0.00002 0.05405 0.01341 0.06746 -0.44010 D3 -1.53885 -0.00001 0.05597 0.01164 0.06761 -1.47124 D4 1.58243 -0.00004 0.05537 0.01144 0.06681 1.64924 D5 0.54675 0.00003 0.05487 0.01203 0.06690 0.61365 D6 -2.61516 0.00000 0.05427 0.01183 0.06610 -2.54906 D7 3.11821 -0.00005 -0.00032 0.00049 0.00018 3.11839 D8 -0.03384 -0.00005 0.00017 -0.00143 -0.00126 -0.03510 D9 -0.00372 -0.00002 0.00025 0.00070 0.00095 -0.00277 D10 3.12742 -0.00002 0.00074 -0.00123 -0.00049 3.12693 D11 -3.11557 0.00004 0.00035 0.00138 0.00173 -3.11384 D12 0.01660 0.00005 -0.00025 0.00031 0.00006 0.01666 D13 0.00633 0.00001 -0.00025 0.00119 0.00094 0.00727 D14 3.13849 0.00002 -0.00084 0.00012 -0.00072 3.13777 D15 -0.00074 0.00001 0.00005 -0.00143 -0.00138 -0.00212 D16 3.11165 0.00000 -0.00026 -0.00003 -0.00029 3.11135 D17 -3.13187 0.00002 -0.00043 0.00050 0.00007 -3.13180 D18 -0.01948 0.00000 -0.00074 0.00190 0.00115 -0.01833 D19 0.00265 0.00000 -0.00035 0.00025 -0.00010 0.00255 D20 -3.14138 -0.00002 -0.00076 0.00360 0.00284 -3.13854 D21 -3.10976 0.00001 -0.00004 -0.00114 -0.00119 -3.11095 D22 0.02939 0.00000 -0.00045 0.00221 0.00175 0.03115 D23 -0.00005 0.00000 0.00035 0.00163 0.00198 0.00193 D24 -3.11850 -0.00001 -0.00007 0.00228 0.00221 -3.11629 D25 -3.13920 0.00001 0.00076 -0.00172 -0.00096 -3.14016 D26 0.02553 0.00000 0.00034 -0.00107 -0.00073 0.02480 D27 0.67651 0.00001 0.00113 -0.01143 -0.01030 0.66621 D28 -2.46462 0.00001 0.00010 -0.00818 -0.00809 -2.47271 D29 -2.46760 0.00000 0.00070 -0.00797 -0.00727 -2.47487 D30 0.67446 0.00000 -0.00032 -0.00473 -0.00505 0.66941 D31 -0.00453 0.00000 -0.00005 -0.00240 -0.00245 -0.00698 D32 -3.13668 -0.00002 0.00054 -0.00132 -0.00078 -3.13747 D33 3.11389 0.00001 0.00037 -0.00304 -0.00267 3.11122 D34 -0.01826 0.00000 0.00096 -0.00197 -0.00100 -0.01927 D35 3.14137 0.00000 -0.00016 0.00012 -0.00005 3.14133 D36 0.02567 0.00000 -0.00030 -0.00002 -0.00032 0.02536 D37 -0.00067 0.00000 0.00083 -0.00301 -0.00218 -0.00285 D38 -3.11637 0.00000 0.00069 -0.00315 -0.00246 -3.11882 D39 -3.14080 0.00000 0.00030 0.00028 0.00057 -3.14022 D40 0.02738 0.00000 -0.00022 0.00034 0.00012 0.02749 D41 0.00124 0.00000 -0.00070 0.00342 0.00272 0.00396 D42 -3.11377 0.00000 -0.00122 0.00348 0.00226 -3.11151 D43 -0.00031 0.00000 -0.00023 -0.00007 -0.00030 -0.00060 D44 -3.13052 0.00000 -0.00026 -0.00019 -0.00046 -3.13097 D45 3.11543 0.00000 -0.00009 0.00008 -0.00001 3.11543 D46 -0.01478 0.00000 -0.00012 -0.00004 -0.00016 -0.01494 D47 0.00073 0.00000 -0.00052 0.00284 0.00233 0.00306 D48 3.14156 0.00001 0.00119 -0.00061 0.00058 -3.14104 D49 3.13128 0.00000 -0.00049 0.00295 0.00246 3.13374 D50 -0.01108 0.00001 0.00122 -0.00050 0.00072 -0.01036 D51 -0.00017 0.00000 0.00065 -0.00245 -0.00180 -0.00197 D52 3.12972 0.00001 0.00122 -0.00296 -0.00175 3.12798 D53 -3.14093 -0.00001 -0.00122 0.00132 0.00010 -3.14083 D54 -0.01104 0.00000 -0.00065 0.00081 0.00016 -0.01088 D55 3.11405 0.00005 0.00716 0.00492 0.01209 3.12614 D56 -0.02835 0.00006 0.00897 0.00128 0.01025 -0.01810 D57 -0.00084 0.00000 -0.00003 -0.00073 -0.00076 -0.00160 D58 3.11433 0.00000 0.00048 -0.00080 -0.00032 3.11401 D59 -3.13095 0.00000 -0.00059 -0.00021 -0.00080 -3.13176 D60 -0.01579 0.00000 -0.00008 -0.00028 -0.00036 -0.01615 D61 -3.12351 -0.00003 -0.00620 -0.00547 -0.01167 -3.13518 D62 -1.04803 -0.00003 -0.00623 -0.00537 -0.01159 -1.05962 D63 1.08479 -0.00003 -0.00614 -0.00522 -0.01136 1.07342 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.116164 0.001800 NO RMS Displacement 0.017893 0.001200 NO Predicted change in Energy=-3.003699D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009679 0.011698 0.001878 2 6 0 -0.002551 0.006548 1.506966 3 6 0 1.195323 0.009664 2.217534 4 6 0 1.207372 0.032466 3.603357 5 6 0 0.016959 0.055600 4.331450 6 6 0 -1.182634 0.051864 3.619541 7 6 0 -1.189930 0.023679 2.233002 8 1 0 -2.136712 0.025293 1.703931 9 1 0 -2.122067 0.093327 4.158176 10 6 0 0.028202 0.083856 5.812231 11 6 0 0.981515 0.830679 6.511781 12 6 0 0.997802 0.861908 7.892051 13 6 0 0.051952 0.141042 8.619656 14 6 0 -0.904273 -0.611445 7.945866 15 6 0 -0.904782 -0.632206 6.555900 16 1 0 -1.638426 -1.242627 6.042743 17 1 0 -1.641542 -1.189765 8.484476 18 8 0 0.145479 0.232416 9.972196 19 6 0 -0.808246 -0.469522 10.739302 20 1 0 -0.568941 -0.265571 11.779795 21 1 0 -1.822003 -0.120548 10.523793 22 1 0 -0.746677 -1.545932 10.556940 23 1 0 1.729529 1.447611 8.433321 24 1 0 1.708487 1.416121 5.961134 25 1 0 2.154116 0.005844 4.130205 26 1 0 2.134762 -0.017294 1.675911 27 1 0 -0.937956 -0.404715 -0.389531 28 1 0 0.085314 1.030049 -0.381141 29 1 0 0.822631 -0.568731 -0.398231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505113 0.000000 3 C 2.522135 1.392773 0.000000 4 C 3.801617 2.420628 1.386063 0.000000 5 C 4.329876 2.824977 2.420597 1.395614 0.000000 6 C 3.803278 2.420253 2.760812 2.390140 1.394938 7 C 2.524094 1.391866 2.385344 2.761341 2.420967 8 H 2.724232 2.143313 3.371422 3.845877 3.397510 9 H 4.663010 3.395408 3.844238 3.375899 2.146364 10 C 5.810924 4.306069 3.780148 2.504438 1.481094 11 C 6.635664 5.166793 4.377252 3.024415 2.506982 12 C 7.999544 6.519330 5.741557 4.373190 3.780221 13 C 8.618969 7.114171 6.504746 5.148791 4.289200 14 C 8.018451 6.531038 6.132525 4.871453 3.789146 15 C 6.646128 5.168536 4.862495 3.690595 2.504169 16 H 6.381081 4.980944 4.922457 3.959171 2.711866 17 H 8.721293 7.266574 6.982907 5.782343 4.642110 18 O 9.973968 8.469537 7.828574 6.459854 5.644980 19 C 10.777827 9.279645 8.767236 7.432121 6.482074 20 H 11.794447 10.292030 9.727550 8.372471 7.478254 21 H 10.677673 9.199442 8.838278 7.555989 6.462038 22 H 10.694798 9.212271 8.702697 7.393373 6.473390 23 H 8.727882 7.283623 6.402271 5.060024 4.657890 24 H 6.359027 4.975355 4.031873 2.779340 2.714434 25 H 4.661022 3.395968 2.139535 1.083791 2.147188 26 H 2.720635 2.144112 1.084725 2.139527 3.397394 27 H 1.090092 2.154256 3.394021 4.553758 4.838534 28 H 1.092138 2.149470 3.004400 4.257982 4.812768 29 H 1.090745 2.154448 2.704749 4.064747 4.838262 6 7 8 9 10 6 C 0.000000 7 C 1.386844 0.000000 8 H 2.140218 1.084581 0.000000 9 H 1.083688 2.140099 2.455231 0.000000 10 C 2.505002 3.781315 4.644180 2.712866 0.000000 11 C 3.695287 4.865631 5.786831 3.964262 1.398543 12 C 4.864650 6.124837 6.986983 4.926066 2.423044 13 C 5.151049 6.507334 7.254716 4.963209 2.808108 14 C 4.385721 5.755154 6.394224 4.040585 2.430093 15 C 3.027764 4.381659 5.048916 2.785186 1.391491 16 H 2.784844 4.039654 4.547659 2.360143 2.142508 17 H 5.041808 6.384146 6.906326 4.538072 3.398683 18 O 6.492512 7.856335 8.579948 6.242111 4.164269 19 C 7.148636 8.529130 9.145906 6.734549 5.028111 20 H 8.189452 9.571340 10.201252 7.786533 6.007537 21 H 6.935936 8.316101 8.826680 6.376274 5.065951 22 H 7.132356 8.482222 9.098171 6.747077 5.076308 23 H 5.796661 6.999627 7.890215 5.911493 3.409466 24 H 3.962680 4.923279 5.902858 4.435492 2.149526 25 H 3.375915 3.844781 4.929340 4.277170 2.711975 26 H 3.845465 3.371291 4.271778 4.928942 4.642949 27 H 4.042399 2.669212 2.450409 4.725653 6.295555 28 H 4.309292 3.077787 3.208498 5.133749 6.265493 29 H 4.533070 3.365225 3.678269 5.465383 6.294985 11 12 13 14 15 11 C 0.000000 12 C 1.380720 0.000000 13 C 2.404751 1.394162 0.000000 14 C 2.773539 2.406564 1.390898 0.000000 15 C 2.387487 2.763603 2.402570 1.390121 0.000000 16 H 3.373824 3.846908 3.378224 2.135240 1.083595 17 H 3.854108 3.395065 2.158065 1.080796 2.138479 18 O 3.609896 2.334463 1.358845 2.433124 3.677186 19 C 4.771342 3.625100 2.367621 2.798687 4.187677 20 H 5.599791 4.340559 3.246124 3.864077 5.247504 21 H 4.986060 3.980275 2.684376 2.780093 4.104542 22 H 4.999824 3.992809 2.690122 2.777734 4.107093 23 H 2.152312 1.082334 2.134504 3.378496 3.845769 24 H 1.083717 2.130884 3.381963 3.857032 3.373212 25 H 2.779793 4.027579 4.959087 4.928900 3.955750 26 H 5.043280 6.380131 7.251122 6.992931 5.781975 27 H 7.269021 8.598610 9.079825 8.338028 6.949234 28 H 6.953798 8.325060 9.044656 8.544755 7.201799 29 H 7.052082 8.414642 9.078547 8.521032 7.165747 16 17 18 19 20 16 H 0.000000 17 H 2.442307 0.000000 18 O 4.560556 2.725685 0.000000 19 C 4.831620 2.509457 1.410943 0.000000 20 H 5.917111 3.586605 2.006440 1.086963 0.000000 21 H 4.623048 2.309677 2.073603 1.093586 1.780095 22 H 4.611419 2.285333 2.073738 1.093483 1.779407 23 H 4.929033 4.280478 2.520724 3.928517 4.406455 24 H 4.275211 4.937670 4.464613 5.720182 6.470826 25 H 4.427172 5.898828 6.181813 7.258218 8.124342 26 H 5.899797 7.873482 8.535101 9.539962 10.462320 27 H 6.524331 8.936404 10.437679 11.129777 12.175715 28 H 7.028700 9.301009 10.384191 11.256617 12.247247 29 H 6.927993 9.239065 10.423346 11.256742 12.261024 21 22 23 24 25 21 H 0.000000 22 H 1.785818 0.000000 23 H 4.409373 4.427488 0.000000 24 H 5.970223 5.993581 2.472477 0.000000 25 H 7.530170 7.219801 4.558045 2.353671 0.000000 26 H 9.692867 9.461083 6.926237 4.538671 2.454480 27 H 10.952759 11.007460 9.401559 7.116885 5.491583 28 H 11.130109 11.268074 8.976221 6.558064 5.067661 29 H 11.246581 11.110060 9.104088 6.720559 4.754969 26 27 28 29 26 H 0.000000 27 H 3.722599 0.000000 28 H 3.086848 1.762299 0.000000 29 H 2.515519 1.768232 1.760689 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] Deg. of freedom 81 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 5.482724 -0.159316 0.021956 2 6 0 3.978703 -0.102668 0.030792 3 6 0 3.307639 1.045448 0.444698 4 6 0 1.923280 1.112312 0.428911 5 6 0 1.157066 0.029772 -0.005557 6 6 0 1.829407 -1.120218 -0.419481 7 6 0 3.214578 -1.184520 -0.396995 8 1 0 3.712490 -2.089440 -0.727931 9 1 0 1.260923 -1.967700 -0.784145 10 6 0 -0.322161 0.101038 -0.026642 11 6 0 -0.982011 1.277798 -0.395094 12 6 0 -2.360590 1.351367 -0.417317 13 6 0 -3.126522 0.239691 -0.069162 14 6 0 -2.492574 -0.940878 0.303616 15 6 0 -1.103675 -0.996360 0.321493 16 1 0 -0.621448 -1.913486 0.638534 17 1 0 -3.061256 -1.814089 0.590363 18 8 0 -4.474208 0.405575 -0.120983 19 6 0 -5.279666 -0.705552 0.206727 20 1 0 -6.309500 -0.374694 0.099663 21 1 0 -5.093496 -1.541853 -0.472884 22 1 0 -5.107237 -1.027850 1.237308 23 1 0 -2.871248 2.259081 -0.711816 24 1 0 -0.401556 2.143417 -0.692111 25 1 0 1.427313 2.008437 0.783282 26 1 0 3.879270 1.897869 0.795761 27 1 0 5.839063 -1.187299 0.089584 28 1 0 5.879807 0.270106 -0.900371 29 1 0 5.903349 0.405410 0.854954 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5929464 0.2385506 0.2229279 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 883.6761760734 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.46D-06 NBF= 489 NBsUse= 486 1.00D-06 EigRej= 9.98D-07 NBFU= 486 Initial guess from the checkpoint file: "/scratch/webmo-13362/124464/Gau-5158.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000744 -0.000013 0.000025 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -617.055186254 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0039 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 0.000148532 -0.000246867 0.000215863 2 6 -0.000065847 -0.000152690 -0.000092401 3 6 -0.000006966 -0.000150126 -0.000033632 4 6 0.000048172 0.000040266 -0.000064475 5 6 -0.000169883 0.000241651 0.000088889 6 6 0.000111184 -0.000031690 0.000134420 7 6 0.000037051 0.000158693 -0.000031208 8 1 -0.000012890 -0.000038309 0.000021329 9 1 -0.000062575 -0.000052561 0.000068722 10 6 -0.000543377 -0.000781664 -0.000034615 11 6 0.000261711 0.000346718 0.000753198 12 6 0.000075896 0.000151513 -0.000918535 13 6 -0.000028374 -0.000369762 0.000426990 14 6 0.000178144 0.000195737 0.000488738 15 6 0.000338887 0.000385026 -0.000710355 16 1 -0.000081869 -0.000033660 -0.000024217 17 1 -0.000027114 0.000006728 -0.000113718 18 8 -0.000074839 0.000038168 -0.000233843 19 6 0.000100563 0.000030841 0.000136928 20 1 -0.000003843 0.000015841 -0.000031149 21 1 -0.000040691 -0.000006659 -0.000006186 22 1 -0.000035334 -0.000064529 0.000034533 23 1 -0.000001620 0.000007030 0.000144337 24 1 -0.000033051 0.000006457 -0.000001378 25 1 0.000003168 -0.000041927 -0.000023719 26 1 0.000016810 -0.000006311 -0.000001043 27 1 0.000046022 -0.000034622 -0.000023452 28 1 -0.000047447 0.000401838 -0.000231485 29 1 -0.000130422 -0.000015131 0.000061466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918535 RMS 0.000232124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587224 RMS 0.000113228 Search for a local minimum. Step number 15 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= 1.59D-05 DEPred=-3.00D-08 R=-5.29D+02 Trust test=-5.29D+02 RLast= 1.68D-01 DXMaxT set to 1.70D-01 ITU= -1 -1 1 1 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00000 0.00524 0.00747 0.01677 0.01828 Eigenvalues --- 0.01877 0.01975 0.02085 0.02118 0.02186 Eigenvalues --- 0.02192 0.02205 0.02211 0.02219 0.02225 Eigenvalues --- 0.02236 0.02250 0.02260 0.02279 0.02364 Eigenvalues --- 0.02810 0.03203 0.06426 0.07896 0.10202 Eigenvalues --- 0.10820 0.12220 0.14997 0.15985 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16016 0.16051 Eigenvalues --- 0.16062 0.16118 0.16409 0.17063 0.17440 Eigenvalues --- 0.21925 0.22059 0.22788 0.22991 0.23655 Eigenvalues --- 0.23836 0.24082 0.25043 0.25333 0.26177 Eigenvalues --- 0.31819 0.33621 0.34498 0.34634 0.34746 Eigenvalues --- 0.35044 0.35141 0.35305 0.35432 0.35538 Eigenvalues --- 0.35637 0.35667 0.35678 0.35726 0.35911 Eigenvalues --- 0.36329 0.38448 0.39845 0.42771 0.42871 Eigenvalues --- 0.43309 0.43838 0.45664 0.46550 0.46774 Eigenvalues --- 0.47089 0.47757 0.48561 0.49970 0.51757 Eigenvalues --- 0.62828 Eigenvalue 1 is 4.97D-07 Eigenvector: D4 D6 D2 D3 D5 1 -0.41457 -0.41426 -0.40601 -0.40273 -0.40242 D1 D55 D27 D62 D61 1 -0.39418 0.03759 -0.03690 -0.03583 -0.03568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.14641398D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.14330 1.01304 0.23440 -0.73337 0.34262 Iteration 1 RMS(Cart)= 0.00976417 RMS(Int)= 0.00011867 Iteration 2 RMS(Cart)= 0.00012349 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84425 -0.00002 -0.00006 -0.00004 -0.00011 2.84415 R2 2.05997 -0.00003 0.00013 -0.00008 0.00006 2.06003 R3 2.06384 0.00045 0.00105 0.00015 0.00120 2.06504 R4 2.06121 -0.00011 -0.00033 -0.00001 -0.00034 2.06087 R5 2.63196 0.00000 -0.00036 0.00002 -0.00034 2.63162 R6 2.63025 0.00005 0.00046 -0.00005 0.00041 2.63066 R7 2.61928 0.00001 0.00034 0.00001 0.00034 2.61962 R8 2.04983 0.00002 -0.00002 0.00000 -0.00002 2.04981 R9 2.63733 0.00011 -0.00023 0.00001 -0.00023 2.63710 R10 2.04807 0.00000 0.00001 -0.00001 0.00000 2.04807 R11 2.63605 -0.00013 0.00007 0.00002 0.00009 2.63614 R12 2.79886 -0.00009 -0.00030 0.00003 -0.00027 2.79859 R13 2.62076 0.00010 -0.00014 -0.00001 -0.00015 2.62060 R14 2.04787 0.00008 0.00024 -0.00003 0.00021 2.04808 R15 2.04956 0.00000 0.00006 0.00000 0.00006 2.04962 R16 2.64286 0.00047 0.00152 0.00013 0.00165 2.64452 R17 2.62954 -0.00059 -0.00172 -0.00009 -0.00181 2.62772 R18 2.60918 -0.00047 -0.00147 -0.00009 -0.00156 2.60762 R19 2.04793 -0.00002 -0.00002 -0.00001 -0.00003 2.04790 R20 2.63458 0.00029 0.00113 0.00020 0.00134 2.63592 R21 2.04531 0.00007 0.00024 -0.00001 0.00022 2.04554 R22 2.62842 -0.00014 -0.00084 -0.00014 -0.00098 2.62743 R23 2.56785 -0.00011 -0.00042 -0.00010 -0.00052 2.56732 R24 2.62695 0.00040 0.00137 0.00012 0.00149 2.62844 R25 2.04241 -0.00004 -0.00003 0.00000 -0.00004 2.04237 R26 2.04770 0.00009 0.00026 -0.00003 0.00023 2.04792 R27 2.66630 0.00010 0.00013 -0.00001 0.00012 2.66642 R28 2.05406 -0.00003 -0.00008 0.00000 -0.00008 2.05398 R29 2.06658 0.00004 0.00008 0.00001 0.00009 2.06667 R30 2.06638 0.00006 0.00016 -0.00003 0.00013 2.06651 A1 1.94097 0.00001 0.00079 -0.00006 0.00073 1.94171 A2 1.93208 0.00014 0.00113 -0.00025 0.00089 1.93297 A3 1.94055 -0.00007 -0.00124 0.00030 -0.00094 1.93961 A4 1.88003 -0.00006 -0.00031 -0.00025 -0.00055 1.87948 A5 1.89105 -0.00005 -0.00068 -0.00002 -0.00070 1.89035 A6 1.87672 0.00003 0.00029 0.00026 0.00055 1.87727 A7 2.11092 -0.00007 -0.00002 0.00011 0.00009 2.11101 A8 2.11477 0.00011 0.00011 -0.00015 -0.00004 2.11473 A9 2.05732 -0.00004 -0.00009 0.00003 -0.00006 2.05726 A10 2.11485 0.00000 0.00004 -0.00002 0.00003 2.11488 A11 2.08297 0.00001 0.00010 0.00004 0.00014 2.08310 A12 2.08531 -0.00001 -0.00013 -0.00002 -0.00015 2.08516 A13 2.11118 0.00002 -0.00005 0.00000 -0.00005 2.11114 A14 2.08659 -0.00003 -0.00003 -0.00001 -0.00004 2.08654 A15 2.08508 0.00001 0.00005 0.00000 0.00005 2.08513 A16 2.05695 0.00000 0.00015 -0.00003 0.00012 2.05707 A17 2.11231 0.00011 -0.00004 0.00003 -0.00002 2.11229 A18 2.11393 -0.00010 -0.00011 0.00000 -0.00011 2.11382 A19 2.11159 -0.00001 -0.00013 0.00003 -0.00010 2.11149 A20 2.08486 -0.00002 -0.00029 0.00004 -0.00026 2.08460 A21 2.08650 0.00003 0.00044 -0.00007 0.00037 2.08687 A22 2.11446 0.00003 0.00009 -0.00003 0.00006 2.11452 A23 2.08318 0.00000 0.00002 0.00003 0.00005 2.08323 A24 2.08549 -0.00004 -0.00009 0.00000 -0.00009 2.08540 A25 2.11234 0.00011 -0.00036 -0.00006 -0.00043 2.11191 A26 2.11697 -0.00010 0.00023 0.00010 0.00033 2.11730 A27 2.05388 -0.00001 0.00013 -0.00004 0.00010 2.05397 A28 2.11783 0.00001 -0.00019 -0.00003 -0.00022 2.11761 A29 2.08470 -0.00002 -0.00045 -0.00009 -0.00054 2.08416 A30 2.08038 0.00000 0.00064 0.00012 0.00075 2.08113 A31 2.09674 0.00010 0.00035 0.00004 0.00039 2.09713 A32 2.11782 0.00008 0.00094 0.00016 0.00111 2.11892 A33 2.06858 -0.00018 -0.00130 -0.00019 -0.00149 2.06708 A34 2.08671 -0.00016 -0.00038 -0.00001 -0.00040 2.08632 A35 2.02418 0.00001 -0.00020 -0.00011 -0.00032 2.02386 A36 2.17229 0.00015 0.00059 0.00013 0.00072 2.17301 A37 2.08599 0.00005 0.00014 -0.00004 0.00010 2.08609 A38 2.11419 0.00009 0.00069 0.00018 0.00087 2.11506 A39 2.08294 -0.00014 -0.00082 -0.00014 -0.00097 2.08198 A40 2.12522 0.00001 -0.00005 0.00008 0.00004 2.12525 A41 2.08375 0.00001 0.00036 0.00008 0.00044 2.08419 A42 2.07393 -0.00002 -0.00031 -0.00017 -0.00048 2.07345 A43 2.05012 0.00032 0.00056 -0.00005 0.00051 2.05063 A44 1.85280 -0.00003 -0.00016 0.00010 -0.00006 1.85273 A45 1.93982 0.00001 -0.00012 0.00004 -0.00008 1.93975 A46 1.94013 0.00010 0.00041 -0.00009 0.00032 1.94046 A47 1.91012 -0.00002 0.00008 -0.00003 0.00005 1.91017 A48 1.90917 -0.00002 0.00009 0.00002 0.00010 1.90927 A49 1.91077 -0.00005 -0.00028 -0.00004 -0.00032 1.91045 D1 2.72261 -0.00006 -0.03509 -0.00145 -0.03654 2.68607 D2 -0.44010 -0.00006 -0.03513 -0.00150 -0.03663 -0.47673 D3 -1.47124 -0.00004 -0.03421 -0.00196 -0.03617 -1.50741 D4 1.64924 -0.00004 -0.03425 -0.00201 -0.03626 1.61298 D5 0.61365 0.00005 -0.03391 -0.00159 -0.03550 0.57814 D6 -2.54906 0.00004 -0.03395 -0.00164 -0.03559 -2.58465 D7 3.11839 -0.00003 -0.00080 -0.00036 -0.00116 3.11723 D8 -0.03510 -0.00001 0.00054 -0.00060 -0.00006 -0.03516 D9 -0.00277 -0.00003 -0.00076 -0.00031 -0.00107 -0.00384 D10 3.12693 -0.00001 0.00058 -0.00055 0.00002 3.12695 D11 -3.11384 -0.00001 -0.00079 0.00012 -0.00067 -3.11450 D12 0.01666 0.00004 0.00045 0.00068 0.00113 0.01779 D13 0.00727 -0.00002 -0.00083 0.00008 -0.00075 0.00652 D14 3.13777 0.00004 0.00041 0.00063 0.00105 3.13881 D15 -0.00212 0.00004 0.00122 0.00027 0.00150 -0.00063 D16 3.11135 -0.00001 0.00004 0.00002 0.00006 3.11141 D17 -3.13180 0.00002 -0.00013 0.00052 0.00040 -3.13141 D18 -0.01833 -0.00003 -0.00131 0.00027 -0.00104 -0.01936 D19 0.00255 -0.00001 -0.00007 0.00000 -0.00007 0.00248 D20 -3.13854 -0.00008 -0.00296 -0.00014 -0.00311 3.14154 D21 -3.11095 0.00005 0.00111 0.00025 0.00136 -3.10959 D22 0.03115 -0.00003 -0.00178 0.00010 -0.00167 0.02947 D23 0.00193 -0.00004 -0.00152 -0.00022 -0.00174 0.00019 D24 -3.11629 -0.00005 -0.00209 -0.00017 -0.00226 -3.11855 D25 -3.14016 0.00004 0.00138 -0.00008 0.00130 -3.13887 D26 0.02480 0.00002 0.00081 -0.00003 0.00078 0.02558 D27 0.66621 0.00011 0.00930 0.00064 0.00994 0.67615 D28 -2.47271 0.00005 0.00678 0.00111 0.00789 -2.46482 D29 -2.47487 0.00003 0.00631 0.00049 0.00681 -2.46806 D30 0.66941 -0.00003 0.00380 0.00096 0.00476 0.67416 D31 -0.00698 0.00005 0.00200 0.00019 0.00219 -0.00480 D32 -3.13747 -0.00001 0.00076 -0.00037 0.00039 -3.13708 D33 3.11122 0.00007 0.00256 0.00014 0.00270 3.11392 D34 -0.01927 0.00001 0.00132 -0.00042 0.00090 -0.01837 D35 3.14133 -0.00001 -0.00015 0.00026 0.00011 3.14143 D36 0.02536 0.00000 0.00002 0.00022 0.00025 0.02560 D37 -0.00285 0.00006 0.00228 -0.00019 0.00208 -0.00077 D38 -3.11882 0.00006 0.00245 -0.00023 0.00222 -3.11660 D39 -3.14022 -0.00001 -0.00023 -0.00041 -0.00063 -3.14086 D40 0.02749 0.00001 -0.00013 -0.00011 -0.00023 0.02726 D41 0.00396 -0.00007 -0.00266 0.00005 -0.00262 0.00135 D42 -3.11151 -0.00005 -0.00256 0.00035 -0.00222 -3.11372 D43 -0.00060 0.00001 0.00013 0.00020 0.00033 -0.00027 D44 -3.13097 0.00000 0.00029 -0.00003 0.00026 -3.13071 D45 3.11543 0.00000 -0.00006 0.00023 0.00017 3.11560 D46 -0.01494 0.00000 0.00010 0.00001 0.00010 -0.01484 D47 0.00306 -0.00006 -0.00223 -0.00005 -0.00229 0.00077 D48 -3.14104 0.00003 0.00011 -0.00015 -0.00004 -3.14108 D49 3.13374 -0.00005 -0.00237 0.00017 -0.00221 3.13153 D50 -0.01036 0.00004 -0.00003 0.00007 0.00004 -0.01032 D51 -0.00197 0.00005 0.00186 -0.00009 0.00177 -0.00021 D52 3.12798 0.00006 0.00210 -0.00008 0.00202 3.13000 D53 -3.14083 -0.00005 -0.00070 0.00002 -0.00068 -3.14152 D54 -0.01088 -0.00004 -0.00045 0.00002 -0.00043 -0.01131 D55 3.12614 -0.00004 -0.00802 0.00268 -0.00534 3.12080 D56 -0.01810 0.00006 -0.00554 0.00258 -0.00296 -0.02106 D57 -0.00160 0.00001 0.00063 0.00009 0.00072 -0.00088 D58 3.11401 0.00000 0.00054 -0.00020 0.00034 3.11435 D59 -3.13176 0.00000 0.00037 0.00009 0.00046 -3.13130 D60 -0.01615 -0.00001 0.00029 -0.00021 0.00008 -0.01607 D61 -3.13518 0.00004 0.00780 -0.00181 0.00599 -3.12919 D62 -1.05962 0.00001 0.00773 -0.00176 0.00597 -1.05365 D63 1.07342 0.00003 0.00757 -0.00184 0.00573 1.07916 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.056600 0.001800 NO RMS Displacement 0.009764 0.001200 NO Predicted change in Energy=-7.457635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009501 0.010739 0.001888 2 6 0 -0.002503 0.006405 1.506923 3 6 0 1.195098 0.002095 2.217590 4 6 0 1.207137 0.026986 3.603558 5 6 0 0.016868 0.057954 4.331366 6 6 0 -1.182750 0.059962 3.619399 7 6 0 -1.190001 0.031821 2.232941 8 1 0 -2.136765 0.038338 1.703812 9 1 0 -2.121956 0.105439 4.158322 10 6 0 0.028018 0.084501 5.812039 11 6 0 0.980152 0.833707 6.512399 12 6 0 0.996637 0.863421 7.891873 13 6 0 0.052905 0.138655 8.619707 14 6 0 -0.902498 -0.613538 7.945495 15 6 0 -0.903712 -0.632363 6.554712 16 1 0 -1.637483 -1.242785 6.041485 17 1 0 -1.639441 -1.193486 8.482760 18 8 0 0.147216 0.229331 9.971962 19 6 0 -0.807499 -0.470494 10.739886 20 1 0 -0.570564 -0.262104 11.779996 21 1 0 -1.821144 -0.123298 10.520775 22 1 0 -0.744926 -1.547664 10.561998 23 1 0 1.726329 1.450408 8.434735 24 1 0 1.704978 1.421588 5.961556 25 1 0 2.153626 -0.005502 4.130537 26 1 0 2.134488 -0.031370 1.676270 27 1 0 -0.924565 -0.433373 -0.390271 28 1 0 0.055362 1.031558 -0.382659 29 1 0 0.839518 -0.545617 -0.396822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505057 0.000000 3 C 2.521997 1.392593 0.000000 4 C 3.801644 2.420647 1.386244 0.000000 5 C 4.329816 2.824980 2.420619 1.395494 0.000000 6 C 3.803330 2.420414 2.760901 2.390166 1.394985 7 C 2.524207 1.392084 2.385334 2.761319 2.420868 8 H 2.724437 2.143562 3.371438 3.845887 3.397434 9 H 4.663409 3.395851 3.844473 3.375911 2.146338 10 C 5.810740 4.305932 3.780070 2.504199 1.480952 11 C 6.636524 5.167672 4.379859 3.027157 2.507312 12 C 7.999453 6.519229 5.742713 4.374195 3.779674 13 C 8.618994 7.114229 6.504641 5.148443 4.289251 14 C 8.017984 6.530661 6.130890 4.869625 3.789203 15 C 6.644750 5.167241 4.859853 3.687781 2.503452 16 H 6.379528 4.979547 4.918884 3.955713 2.711698 17 H 8.719636 7.265095 6.979712 5.779201 4.641501 18 O 9.973701 8.469297 7.828153 6.459175 5.644704 19 C 10.778358 9.280251 8.767170 7.431919 6.482898 20 H 11.794620 10.292270 9.727640 8.372450 7.478609 21 H 10.674596 9.196402 8.834949 7.552547 6.459096 22 H 10.699785 9.217413 8.706009 7.396618 6.479129 23 H 8.729185 7.284819 6.405678 5.063197 4.658200 24 H 6.359841 4.976143 4.036362 2.784406 2.714173 25 H 4.661022 3.395937 2.139673 1.083792 2.147114 26 H 2.720665 2.144024 1.084713 2.139586 3.397328 27 H 1.090122 2.154750 3.388738 4.550468 4.839582 28 H 1.092775 2.150537 3.019948 4.269154 4.813670 29 H 1.090567 2.153595 2.694731 4.057839 4.837025 6 7 8 9 10 6 C 0.000000 7 C 1.386763 0.000000 8 H 2.140114 1.084612 0.000000 9 H 1.083797 2.140340 2.455472 0.000000 10 C 2.504841 3.781043 4.643915 2.712491 0.000000 11 C 3.694086 4.864807 5.785352 3.961707 1.399418 12 C 4.863055 6.123435 6.985061 4.923369 2.422943 13 C 5.151321 6.507458 7.254951 4.963373 2.808301 14 C 4.387169 5.756077 6.395856 4.043103 2.429970 15 C 3.028735 4.381873 5.049900 2.787679 1.390532 16 H 2.787550 4.041023 4.550381 2.366162 2.142015 17 H 5.043013 6.384639 6.907884 4.541012 3.398003 18 O 6.492499 7.856183 8.579939 6.242027 4.164150 19 C 7.150072 8.530343 9.147486 6.736207 5.028895 20 H 8.189862 9.571643 10.201604 7.786643 6.007907 21 H 6.933262 8.313279 8.824091 6.373666 5.063080 22 H 7.139736 8.489173 9.106046 6.755444 5.081685 23 H 5.795131 6.998545 7.888141 5.908126 3.410059 24 H 3.959633 4.920867 5.899217 4.430500 2.149966 25 H 3.375937 3.844751 4.929338 4.277112 2.711782 26 H 3.845538 3.371366 4.271911 4.929161 4.642761 27 H 4.048147 2.677332 2.465183 4.734318 6.296369 28 H 4.300394 3.064599 3.185164 5.120442 6.266733 29 H 4.537215 3.371652 3.689435 5.472069 6.293293 11 12 13 14 15 11 C 0.000000 12 C 1.379892 0.000000 13 C 2.404918 1.394869 0.000000 14 C 2.773563 2.406449 1.390377 0.000000 15 C 2.387487 2.763458 2.402871 1.390911 0.000000 16 H 3.374254 3.846899 3.378315 2.135746 1.083714 17 H 3.854101 3.395427 2.158098 1.080777 2.138580 18 O 3.609380 2.334600 1.358569 2.432878 3.677576 19 C 4.771612 3.625661 2.367808 2.799662 4.189408 20 H 5.599384 4.340556 3.246036 3.864852 5.248968 21 H 4.982990 3.978019 2.682301 2.777825 4.102498 22 H 5.004605 3.996992 2.693084 2.782716 4.113554 23 H 2.152319 1.082452 2.134306 3.377863 3.845717 24 H 1.083700 2.130592 3.382459 3.857030 3.372805 25 H 2.784705 4.030050 4.958474 4.925801 3.951822 26 H 5.046682 6.381934 7.250739 6.990379 5.778499 27 H 7.271884 8.600384 9.080879 8.337743 6.947865 28 H 6.959613 8.329595 9.046539 8.542950 7.198304 29 H 7.046960 8.409075 9.076606 8.522528 7.167301 16 17 18 19 20 16 H 0.000000 17 H 2.441774 0.000000 18 O 4.560803 2.726586 0.000000 19 C 4.833248 2.511865 1.411008 0.000000 20 H 5.918662 3.589113 2.006416 1.086919 0.000000 21 H 4.620717 2.309074 2.073640 1.093632 1.780127 22 H 4.617862 2.291032 2.074071 1.093551 1.779490 23 H 4.929114 4.280291 2.519463 3.927323 4.404450 24 H 4.275198 4.937633 4.464466 5.720573 6.470483 25 H 4.422116 5.894108 6.180864 7.257271 8.124117 26 H 5.894947 7.869013 8.534385 9.539249 10.462114 27 H 6.521571 8.934176 10.438571 11.130835 12.176619 28 H 7.021965 9.296173 10.386057 11.256629 12.247266 29 H 6.933497 9.241859 10.420725 11.258089 12.261468 21 22 23 24 25 21 H 0.000000 22 H 1.785710 0.000000 23 H 4.405982 4.429536 0.000000 24 H 5.967134 5.998546 2.473439 0.000000 25 H 7.526475 7.221050 4.563812 2.364425 0.000000 26 H 9.689208 9.462893 6.931026 4.545244 2.454478 27 H 10.952212 11.010273 9.405138 7.120470 5.485986 28 H 11.123842 11.272904 8.984098 6.566767 5.084008 29 H 11.245061 11.118017 9.097635 6.711773 4.745059 26 27 28 29 26 H 0.000000 27 H 3.713490 0.000000 28 H 3.113161 1.762481 0.000000 29 H 2.497821 1.767662 1.761415 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] Deg. of freedom 81 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 5.482662 -0.159189 0.024077 2 6 0 3.978692 -0.102480 0.031741 3 6 0 3.307281 1.043509 0.450344 4 6 0 1.922797 1.110957 0.432235 5 6 0 1.157116 0.030414 -0.007725 6 6 0 1.829736 -1.118305 -0.424868 7 6 0 3.214829 -1.182403 -0.402053 8 1 0 3.712978 -2.086170 -0.735873 9 1 0 1.261142 -1.964874 -0.791798 10 6 0 -0.322027 0.100851 -0.027623 11 6 0 -0.982722 1.276643 -0.400941 12 6 0 -2.360518 1.349705 -0.422046 13 6 0 -3.126630 0.239242 -0.067638 14 6 0 -2.492207 -0.939750 0.307374 15 6 0 -1.102492 -0.995116 0.323531 16 1 0 -0.620185 -1.911757 0.642256 17 1 0 -3.059537 -1.812790 0.597230 18 8 0 -4.474017 0.405418 -0.119063 19 6 0 -5.280275 -0.705350 0.208176 20 1 0 -6.309760 -0.375464 0.095355 21 1 0 -5.090341 -1.543488 -0.468197 22 1 0 -5.112448 -1.024955 1.240427 23 1 0 -2.872836 2.255440 -0.720167 24 1 0 -0.402128 2.140596 -0.702440 25 1 0 1.426499 2.005418 0.790328 26 1 0 3.878410 1.894318 0.806066 27 1 0 5.839937 -1.184226 0.124169 28 1 0 5.880448 0.241154 -0.911683 29 1 0 5.902512 0.431097 0.839322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5929610 0.2384991 0.2229698 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 883.6592955712 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.01D-06 NBF= 489 NBsUse= 487 1.00D-06 EigRej= 7.99D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-13362/124464/Gau-5158.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000356 0.000007 -0.000028 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -617.055204372 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0039 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 0.000117122 -0.000035873 0.000035280 2 6 -0.000078204 -0.000061827 -0.000034634 3 6 0.000016322 0.000007653 0.000010463 4 6 0.000008846 -0.000000276 -0.000027508 5 6 -0.000062161 0.000017802 0.000010101 6 6 0.000031783 0.000018471 0.000060251 7 6 0.000022356 0.000034932 -0.000047282 8 1 -0.000004678 -0.000022006 0.000005802 9 1 -0.000013735 -0.000002311 0.000017380 10 6 -0.000050684 -0.000058833 0.000005452 11 6 0.000014379 0.000018744 0.000080559 12 6 -0.000006210 -0.000021308 -0.000116833 13 6 0.000083837 -0.000003897 0.000085215 14 6 0.000001267 0.000023341 0.000027797 15 6 0.000046868 0.000028928 -0.000075644 16 1 -0.000015528 -0.000001455 -0.000015344 17 1 -0.000000251 0.000006197 -0.000011535 18 8 -0.000051199 0.000034555 -0.000041846 19 6 0.000043921 -0.000003737 0.000028385 20 1 0.000008860 0.000002409 -0.000005383 21 1 -0.000006718 0.000008227 0.000014342 22 1 -0.000008167 -0.000021258 -0.000006875 23 1 0.000012531 0.000000642 0.000016632 24 1 0.000012537 -0.000003580 -0.000007331 25 1 0.000005590 -0.000007744 0.000004843 26 1 -0.000001905 -0.000033217 0.000000557 27 1 -0.000022524 0.000003477 0.000018836 28 1 -0.000038886 0.000056814 -0.000030355 29 1 -0.000065369 0.000015131 -0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117122 RMS 0.000036738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081303 RMS 0.000019313 Search for a local minimum. Step number 16 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.81D-05 DEPred=-7.46D-06 R= 2.43D+00 TightC=F SS= 1.41D+00 RLast= 9.12D-02 DXNew= 2.8572D-01 2.7355D-01 Trust test= 2.43D+00 RLast= 9.12D-02 DXMaxT set to 2.74D-01 ITU= 1 -1 -1 1 1 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00008 0.00046 0.00854 0.01125 0.01672 Eigenvalues --- 0.01820 0.01864 0.02068 0.02124 0.02178 Eigenvalues --- 0.02191 0.02201 0.02207 0.02219 0.02222 Eigenvalues --- 0.02234 0.02240 0.02250 0.02269 0.02356 Eigenvalues --- 0.02381 0.02812 0.05689 0.07336 0.09533 Eigenvalues --- 0.10372 0.10869 0.15044 0.15954 0.15988 Eigenvalues --- 0.15995 0.15996 0.16001 0.16005 0.16025 Eigenvalues --- 0.16057 0.16079 0.16358 0.16431 0.17329 Eigenvalues --- 0.21532 0.22025 0.22426 0.22903 0.23144 Eigenvalues --- 0.23838 0.24155 0.24223 0.25124 0.25772 Eigenvalues --- 0.31886 0.33256 0.34261 0.34515 0.34576 Eigenvalues --- 0.34806 0.34940 0.35149 0.35265 0.35434 Eigenvalues --- 0.35540 0.35577 0.35667 0.35676 0.35743 Eigenvalues --- 0.35999 0.36824 0.39291 0.42780 0.42881 Eigenvalues --- 0.42903 0.43645 0.45613 0.46502 0.46743 Eigenvalues --- 0.47065 0.47481 0.48054 0.49932 0.50656 Eigenvalues --- 0.63020 Eigenvalue 1 is 8.36D-05 Eigenvector: D56 D55 D4 D6 D62 1 0.42349 0.31582 0.26967 0.26516 -0.26115 D63 D3 D61 D5 D2 1 -0.24981 0.24816 -0.24592 0.24366 0.20102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.70619593D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.96660 -0.20560 -0.07202 -0.65755 -0.03143 Iteration 1 RMS(Cart)= 0.00380889 RMS(Int)= 0.00001381 Iteration 2 RMS(Cart)= 0.00001544 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84415 -0.00002 0.00003 -0.00011 -0.00008 2.84407 R2 2.06003 0.00000 -0.00015 0.00016 0.00001 2.06004 R3 2.06504 0.00006 0.00016 0.00007 0.00023 2.06528 R4 2.06087 -0.00005 -0.00003 -0.00014 -0.00017 2.06070 R5 2.63162 0.00003 -0.00013 0.00006 -0.00007 2.63155 R6 2.63066 -0.00002 0.00012 -0.00003 0.00009 2.63074 R7 2.61962 0.00000 0.00013 0.00000 0.00013 2.61975 R8 2.04981 0.00000 -0.00002 0.00000 -0.00002 2.04979 R9 2.63710 0.00003 -0.00011 0.00001 -0.00010 2.63700 R10 2.04807 0.00001 -0.00003 0.00005 0.00002 2.04809 R11 2.63614 -0.00004 0.00010 -0.00006 0.00004 2.63618 R12 2.79859 -0.00003 -0.00001 -0.00006 -0.00008 2.79852 R13 2.62060 0.00004 -0.00016 0.00009 -0.00007 2.62053 R14 2.04808 0.00002 -0.00001 0.00005 0.00004 2.04811 R15 2.04962 0.00000 -0.00001 0.00001 0.00001 2.04963 R16 2.64452 0.00003 0.00007 0.00000 0.00007 2.64459 R17 2.62772 -0.00008 -0.00005 -0.00011 -0.00016 2.62756 R18 2.60762 -0.00005 -0.00001 -0.00009 -0.00010 2.60752 R19 2.04790 0.00001 -0.00002 0.00004 0.00002 2.04791 R20 2.63592 0.00001 0.00014 -0.00007 0.00007 2.63599 R21 2.04554 0.00001 -0.00003 0.00006 0.00003 2.04557 R22 2.62743 0.00002 -0.00010 0.00010 0.00000 2.62743 R23 2.56732 -0.00002 -0.00005 -0.00001 -0.00006 2.56726 R24 2.62844 0.00004 0.00006 0.00003 0.00009 2.62854 R25 2.04237 -0.00001 0.00000 -0.00001 -0.00001 2.04236 R26 2.04792 0.00002 -0.00002 0.00006 0.00004 2.04796 R27 2.66642 0.00002 -0.00002 0.00005 0.00003 2.66645 R28 2.05398 -0.00001 -0.00001 -0.00002 -0.00002 2.05395 R29 2.06667 0.00001 0.00000 0.00004 0.00004 2.06670 R30 2.06651 0.00002 -0.00005 0.00008 0.00003 2.06654 A1 1.94171 -0.00005 0.00014 -0.00022 -0.00008 1.94162 A2 1.93297 0.00001 -0.00011 0.00005 -0.00006 1.93291 A3 1.93961 0.00004 0.00019 0.00012 0.00030 1.93991 A4 1.87948 -0.00001 -0.00030 -0.00006 -0.00035 1.87912 A5 1.89035 0.00000 0.00007 -0.00008 -0.00001 1.89033 A6 1.87727 0.00000 -0.00001 0.00020 0.00019 1.87746 A7 2.11101 0.00002 0.00014 0.00009 0.00023 2.11124 A8 2.11473 -0.00001 -0.00018 -0.00007 -0.00025 2.11448 A9 2.05726 -0.00001 0.00002 -0.00002 0.00000 2.05726 A10 2.11488 -0.00001 -0.00002 0.00000 -0.00002 2.11485 A11 2.08310 0.00001 0.00005 0.00003 0.00008 2.08318 A12 2.08516 0.00000 -0.00003 -0.00003 -0.00006 2.08510 A13 2.11114 0.00000 -0.00001 0.00000 -0.00001 2.11112 A14 2.08654 0.00000 -0.00006 0.00006 0.00001 2.08655 A15 2.08513 0.00000 0.00005 -0.00005 0.00000 2.08513 A16 2.05707 0.00001 0.00001 0.00004 0.00005 2.05711 A17 2.11229 0.00002 0.00011 -0.00008 0.00003 2.11232 A18 2.11382 -0.00003 -0.00012 0.00004 -0.00008 2.11375 A19 2.11149 0.00000 0.00001 -0.00004 -0.00003 2.11146 A20 2.08460 0.00000 -0.00003 -0.00002 -0.00006 2.08455 A21 2.08687 0.00001 0.00003 0.00006 0.00009 2.08696 A22 2.11452 0.00001 -0.00001 0.00003 0.00002 2.11454 A23 2.08323 0.00000 -0.00001 -0.00003 -0.00004 2.08319 A24 2.08540 -0.00001 0.00002 0.00000 0.00002 2.08542 A25 2.11191 0.00004 -0.00006 0.00007 0.00001 2.11192 A26 2.11730 -0.00004 0.00006 -0.00011 -0.00005 2.11726 A27 2.05397 0.00001 0.00000 0.00004 0.00004 2.05401 A28 2.11761 0.00000 -0.00004 0.00001 -0.00003 2.11758 A29 2.08416 0.00000 -0.00005 0.00001 -0.00003 2.08412 A30 2.08113 0.00000 0.00009 -0.00002 0.00007 2.08120 A31 2.09713 0.00002 0.00000 0.00006 0.00006 2.09718 A32 2.11892 0.00001 0.00009 -0.00003 0.00006 2.11898 A33 2.06708 -0.00002 -0.00009 -0.00003 -0.00012 2.06697 A34 2.08632 -0.00004 0.00003 -0.00011 -0.00008 2.08624 A35 2.02386 0.00004 -0.00018 0.00021 0.00003 2.02389 A36 2.17301 0.00000 0.00015 -0.00010 0.00005 2.17306 A37 2.08609 0.00001 -0.00006 0.00009 0.00003 2.08612 A38 2.11506 0.00001 0.00015 -0.00006 0.00009 2.11516 A39 2.08198 -0.00002 -0.00009 -0.00003 -0.00012 2.08185 A40 2.12525 -0.00001 0.00006 -0.00008 -0.00002 2.12523 A41 2.08419 -0.00001 0.00004 -0.00006 -0.00002 2.08417 A42 2.07345 0.00001 -0.00011 0.00014 0.00004 2.07349 A43 2.05063 0.00006 -0.00005 0.00017 0.00012 2.05075 A44 1.85273 -0.00001 0.00007 -0.00008 -0.00001 1.85272 A45 1.93975 0.00001 0.00003 0.00008 0.00011 1.93985 A46 1.94046 0.00001 -0.00012 0.00002 -0.00010 1.94036 A47 1.91017 -0.00001 -0.00003 -0.00006 -0.00008 1.91009 A48 1.90927 0.00000 0.00003 0.00008 0.00011 1.90938 A49 1.91045 -0.00001 0.00002 -0.00004 -0.00002 1.91042 D1 2.68607 0.00001 -0.01030 -0.00092 -0.01122 2.67485 D2 -0.47673 0.00000 -0.01144 -0.00070 -0.01214 -0.48887 D3 -1.50741 -0.00002 -0.01066 -0.00110 -0.01176 -1.51917 D4 1.61298 -0.00004 -0.01180 -0.00088 -0.01268 1.60030 D5 0.57814 0.00002 -0.01061 -0.00075 -0.01136 0.56679 D6 -2.58465 0.00001 -0.01175 -0.00053 -0.01228 -2.59693 D7 3.11723 -0.00002 -0.00146 0.00020 -0.00126 3.11597 D8 -0.03516 -0.00002 -0.00141 -0.00004 -0.00145 -0.03662 D9 -0.00384 -0.00001 -0.00035 -0.00001 -0.00036 -0.00420 D10 3.12695 -0.00001 -0.00030 -0.00025 -0.00056 3.12639 D11 -3.11450 0.00002 0.00128 -0.00019 0.00109 -3.11342 D12 0.01779 0.00002 0.00144 0.00007 0.00151 0.01930 D13 0.00652 0.00001 0.00017 0.00003 0.00019 0.00671 D14 3.13881 0.00001 0.00033 0.00029 0.00062 3.13943 D15 -0.00063 0.00000 0.00024 -0.00007 0.00017 -0.00046 D16 3.11141 0.00000 -0.00020 0.00021 0.00001 3.11142 D17 -3.13141 0.00001 0.00019 0.00017 0.00036 -3.13104 D18 -0.01936 0.00000 -0.00025 0.00045 0.00020 -0.01917 D19 0.00248 0.00000 0.00006 0.00013 0.00019 0.00267 D20 3.14154 -0.00001 -0.00047 0.00013 -0.00033 3.14121 D21 -3.10959 0.00001 0.00051 -0.00015 0.00036 -3.10923 D22 0.02947 0.00000 -0.00002 -0.00014 -0.00016 0.02931 D23 0.00019 0.00000 -0.00024 -0.00012 -0.00036 -0.00017 D24 -3.11855 -0.00001 -0.00051 -0.00007 -0.00058 -3.11913 D25 -3.13887 0.00001 0.00028 -0.00012 0.00016 -3.13870 D26 0.02558 0.00000 0.00001 -0.00007 -0.00006 0.02552 D27 0.67615 0.00001 0.00146 0.00038 0.00184 0.67799 D28 -2.46482 0.00000 0.00113 0.00062 0.00175 -2.46306 D29 -2.46806 0.00000 0.00092 0.00038 0.00130 -2.46676 D30 0.67416 -0.00001 0.00059 0.00062 0.00121 0.67537 D31 -0.00480 0.00000 0.00013 0.00004 0.00017 -0.00462 D32 -3.13708 -0.00001 -0.00003 -0.00022 -0.00025 -3.13733 D33 3.11392 0.00001 0.00040 -0.00001 0.00039 3.11430 D34 -0.01837 0.00000 0.00023 -0.00027 -0.00004 -0.01841 D35 3.14143 0.00000 0.00007 0.00003 0.00009 3.14153 D36 0.02560 0.00000 -0.00002 -0.00005 -0.00007 0.02554 D37 -0.00077 0.00000 0.00039 -0.00021 0.00018 -0.00059 D38 -3.11660 0.00000 0.00030 -0.00028 0.00002 -3.11658 D39 -3.14086 0.00000 -0.00011 0.00001 -0.00010 -3.14096 D40 0.02726 0.00000 -0.00010 -0.00012 -0.00022 0.02704 D41 0.00135 0.00000 -0.00043 0.00024 -0.00019 0.00116 D42 -3.11372 0.00000 -0.00042 0.00011 -0.00031 -3.11403 D43 -0.00027 0.00000 0.00000 0.00004 0.00004 -0.00023 D44 -3.13071 0.00000 -0.00013 0.00009 -0.00004 -3.13075 D45 3.11560 0.00000 0.00009 0.00011 0.00020 3.11580 D46 -0.01484 0.00000 -0.00005 0.00017 0.00012 -0.01472 D47 0.00077 0.00000 -0.00036 0.00010 -0.00026 0.00051 D48 -3.14108 0.00001 0.00045 -0.00003 0.00042 -3.14066 D49 3.13153 0.00000 -0.00023 0.00005 -0.00018 3.13135 D50 -0.01032 0.00000 0.00058 -0.00008 0.00050 -0.00982 D51 -0.00021 0.00000 0.00032 -0.00007 0.00025 0.00004 D52 3.13000 0.00000 0.00057 -0.00012 0.00044 3.13044 D53 -3.14152 0.00000 -0.00057 0.00008 -0.00049 3.14118 D54 -0.01131 0.00000 -0.00032 0.00003 -0.00030 -0.01161 D55 3.12080 0.00002 0.00421 0.00139 0.00560 3.12640 D56 -0.02106 0.00003 0.00507 0.00124 0.00631 -0.01475 D57 -0.00088 0.00000 0.00008 -0.00011 -0.00003 -0.00090 D58 3.11435 0.00000 0.00008 0.00002 0.00010 3.11445 D59 -3.13130 0.00000 -0.00016 -0.00006 -0.00022 -3.13151 D60 -0.01607 0.00000 -0.00017 0.00007 -0.00010 -0.01617 D61 -3.12919 -0.00001 -0.00325 -0.00106 -0.00431 -3.13350 D62 -1.05365 -0.00002 -0.00322 -0.00113 -0.00436 -1.05801 D63 1.07916 -0.00001 -0.00326 -0.00112 -0.00438 1.07478 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.018390 0.001800 NO RMS Displacement 0.003809 0.001200 NO Predicted change in Energy=-5.554152D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008847 0.010197 0.001968 2 6 0 -0.001947 0.005260 1.506960 3 6 0 1.195406 -0.001180 2.217960 4 6 0 1.207068 0.024645 3.603982 5 6 0 0.016676 0.058516 4.331355 6 6 0 -1.182762 0.062215 3.619048 7 6 0 -1.189643 0.033334 2.232643 8 1 0 -2.136232 0.040961 1.703205 9 1 0 -2.122026 0.109409 4.157761 10 6 0 0.027355 0.085645 5.811979 11 6 0 0.979543 0.834815 6.512382 12 6 0 0.995617 0.864949 7.891802 13 6 0 0.051483 0.140660 8.619658 14 6 0 -0.904092 -0.611236 7.945358 15 6 0 -0.904901 -0.630495 6.554530 16 1 0 -1.638891 -1.240627 6.041228 17 1 0 -1.641653 -1.190533 8.482463 18 8 0 0.145119 0.232155 9.971872 19 6 0 -0.805746 -0.472717 10.739985 20 1 0 -0.567263 -0.266286 11.780118 21 1 0 -1.821010 -0.128219 10.524035 22 1 0 -0.740092 -1.549207 10.559020 23 1 0 1.725326 1.451844 8.434769 24 1 0 1.704787 1.422174 5.961513 25 1 0 2.153326 -0.009546 4.131290 26 1 0 2.134908 -0.037257 1.677022 27 1 0 -0.919568 -0.442588 -0.390396 28 1 0 0.045631 1.031937 -0.382097 29 1 0 0.845454 -0.537513 -0.397182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505016 0.000000 3 C 2.522097 1.392557 0.000000 4 C 3.801731 2.420659 1.386311 0.000000 5 C 4.329731 2.824958 2.420620 1.395440 0.000000 6 C 3.803163 2.420430 2.760932 2.390173 1.395008 7 C 2.524029 1.392130 2.385344 2.761317 2.420833 8 H 2.724136 2.143585 3.371433 3.845891 3.397425 9 H 4.663259 3.395928 3.844530 3.375904 2.146340 10 C 5.810614 4.305869 3.780060 2.504136 1.480911 11 C 6.636445 5.167759 4.380359 3.027695 2.507316 12 C 7.999314 6.519233 5.743045 4.374497 3.779608 13 C 8.618889 7.114187 6.504646 5.148383 4.289232 14 C 8.017798 6.530460 6.130510 4.869178 3.789116 15 C 6.644507 5.166960 4.859338 3.687189 2.503308 16 H 6.379205 4.979097 4.918012 3.954816 2.711520 17 H 8.719323 7.264723 6.979073 5.778534 4.641323 18 O 9.973563 8.469229 7.828199 6.459166 5.644651 19 C 10.778370 9.280264 8.766519 7.431106 6.482988 20 H 11.794621 10.292283 9.726878 8.371505 7.478673 21 H 10.677874 9.199698 8.837748 7.555115 6.462294 22 H 10.696625 9.214174 8.701483 7.391955 6.476209 23 H 8.729137 7.284958 6.406310 5.063792 4.658203 24 H 6.359748 4.976306 4.037276 2.785456 2.714166 25 H 4.661189 3.395957 2.139746 1.083802 2.147075 26 H 2.720981 2.144033 1.084703 2.139601 3.397287 27 H 1.090127 2.154660 3.386957 4.549279 4.839689 28 H 1.092898 2.150550 3.024832 4.272282 4.813005 29 H 1.090475 2.153706 2.692413 4.056612 4.837477 6 7 8 9 10 6 C 0.000000 7 C 1.386724 0.000000 8 H 2.140097 1.084617 0.000000 9 H 1.083816 2.140375 2.455552 0.000000 10 C 2.504771 3.780935 4.643827 2.712350 0.000000 11 C 3.693759 4.864557 5.785019 3.961084 1.399458 12 C 4.862729 6.123155 6.984709 4.922763 2.422913 13 C 5.151273 6.507372 7.254886 4.963230 2.808322 14 C 4.387272 5.756052 6.395937 4.043339 2.429927 15 C 3.028879 4.381833 5.049989 2.788074 1.390446 16 H 2.787903 4.041055 4.550633 2.367164 2.141945 17 H 5.043091 6.384545 6.907932 4.541328 3.397897 18 O 6.492343 7.856004 8.579742 6.241707 4.164138 19 C 7.150946 8.531022 9.148631 6.737740 5.029023 20 H 8.190837 9.572430 10.202953 7.788374 6.008004 21 H 6.937036 8.316965 8.828082 6.377815 5.066129 22 H 7.138336 8.487349 9.105125 6.755506 5.078987 23 H 5.794757 6.998256 7.887723 5.907372 3.410078 24 H 3.959112 4.920475 5.898675 4.429602 2.149988 25 H 3.375948 3.844755 4.929346 4.277089 2.711739 26 H 3.845555 3.371399 4.271936 4.929205 4.642710 27 H 4.049660 2.679510 2.469262 4.736701 6.296440 28 H 4.296333 3.059407 3.176640 5.114695 6.265970 29 H 4.539101 3.373939 3.692791 5.474664 6.293750 11 12 13 14 15 11 C 0.000000 12 C 1.379842 0.000000 13 C 2.404945 1.394905 0.000000 14 C 2.773547 2.406425 1.390378 0.000000 15 C 2.387475 2.763442 2.402936 1.390961 0.000000 16 H 3.374262 3.846908 3.378405 2.135831 1.083735 17 H 3.854078 3.395450 2.158149 1.080770 2.138544 18 O 3.609367 2.334624 1.358536 2.432881 3.677626 19 C 4.771742 3.625798 2.367881 2.799785 4.189601 20 H 5.599471 4.340656 3.246068 3.864948 5.249134 21 H 4.986370 3.981008 2.684246 2.779140 4.104693 22 H 5.001597 3.994357 2.691350 2.781710 4.111828 23 H 2.152321 1.082467 2.134277 3.377819 3.845715 24 H 1.083710 2.130595 3.382518 3.857026 3.372772 25 H 2.785734 4.030692 4.958403 4.925135 3.951003 26 H 5.047384 6.382433 7.250691 6.989779 5.777755 27 H 7.272327 8.600720 9.080980 8.337475 6.947484 28 H 6.960237 8.329932 9.045773 8.540990 7.196110 29 H 7.045803 8.408133 9.077099 8.524337 7.169288 16 17 18 19 20 16 H 0.000000 17 H 2.441751 0.000000 18 O 4.560893 2.726708 0.000000 19 C 4.833439 2.512052 1.411023 0.000000 20 H 5.918833 3.589300 2.006411 1.086906 0.000000 21 H 4.622356 2.308397 2.073744 1.093651 1.780080 22 H 4.616655 2.292062 2.074028 1.093566 1.779560 23 H 4.929137 4.280301 2.519401 3.927376 4.404463 24 H 4.275166 4.937620 4.464492 5.720768 6.470647 25 H 4.420897 5.893158 6.180915 7.255721 8.122321 26 H 5.893721 7.868068 8.534424 9.538049 10.460724 27 H 6.520742 8.933558 10.438651 11.131004 12.176889 28 H 7.018637 9.293370 10.385289 11.255645 12.246653 29 H 6.936819 9.244470 10.421139 11.259092 12.261973 21 22 23 24 25 21 H 0.000000 22 H 1.785724 0.000000 23 H 4.408869 4.426853 0.000000 24 H 5.970893 5.995298 2.473519 0.000000 25 H 7.528387 7.215132 4.564951 2.366585 0.000000 26 H 9.691605 9.457352 6.931979 4.546626 2.454494 27 H 10.956105 11.006658 9.405736 7.121189 5.484145 28 H 11.125378 11.268882 8.985256 6.568598 5.088981 29 H 11.249468 11.116467 9.095882 6.709086 4.743030 26 27 28 29 26 H 0.000000 27 H 3.710570 0.000000 28 H 3.122215 1.762357 0.000000 29 H 2.493044 1.767586 1.761566 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] Deg. of freedom 81 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 5.482589 -0.158755 0.024310 2 6 0 3.978655 -0.102305 0.032768 3 6 0 3.306990 1.042986 0.452754 4 6 0 1.922449 1.110430 0.433871 5 6 0 1.157117 0.030523 -0.008079 6 6 0 1.829991 -1.117716 -0.426214 7 6 0 3.215038 -1.181741 -0.402813 8 1 0 3.713426 -2.085177 -0.737189 9 1 0 1.261530 -1.963951 -0.794174 10 6 0 -0.321988 0.100741 -0.028436 11 6 0 -0.982770 1.276373 -0.402253 12 6 0 -2.360521 1.349214 -0.423664 13 6 0 -3.126622 0.238765 -0.069050 14 6 0 -2.492069 -0.940088 0.306183 15 6 0 -1.102299 -0.995250 0.322645 16 1 0 -0.619880 -1.911827 0.641459 17 1 0 -3.059216 -1.813307 0.595831 18 8 0 -4.473987 0.404592 -0.121308 19 6 0 -5.280327 -0.704090 0.212800 20 1 0 -6.309820 -0.373467 0.102363 21 1 0 -5.093788 -1.544965 -0.461148 22 1 0 -5.109120 -1.020082 1.245624 23 1 0 -2.872981 2.254777 -0.722118 24 1 0 -0.402178 2.140347 -0.703733 25 1 0 1.425888 2.004317 0.793062 26 1 0 3.877804 1.893203 0.810361 27 1 0 5.840109 -1.182669 0.134563 28 1 0 5.879392 0.231628 -0.916209 29 1 0 5.903320 0.439914 0.832837 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5929281 0.2384877 0.2229871 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 883.6600657695 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.01D-06 NBF= 489 NBsUse= 487 1.00D-06 EigRej= 7.99D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-13362/124464/Gau-5158.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000151 -0.000003 -0.000010 Ang= 0.02 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(RM062X) = -617.055204873 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0039 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 0.000048071 0.000009011 -0.000003794 2 6 -0.000031586 0.000001702 -0.000014014 3 6 0.000006919 0.000000623 0.000019173 4 6 0.000006972 -0.000007571 -0.000025911 5 6 -0.000039701 -0.000011255 -0.000008414 6 6 0.000012295 0.000005729 0.000039738 7 6 0.000013146 0.000004145 -0.000038762 8 1 -0.000008048 0.000001204 0.000004281 9 1 -0.000005941 0.000007361 0.000007123 10 6 -0.000011558 -0.000006325 0.000011683 11 6 0.000010705 0.000000286 0.000037047 12 6 -0.000000617 -0.000017793 -0.000054527 13 6 0.000025395 0.000030311 0.000040184 14 6 0.000008342 0.000003618 0.000010821 15 6 0.000012294 0.000006819 -0.000025622 16 1 -0.000006340 0.000002241 -0.000005413 17 1 0.000001506 0.000002825 0.000002119 18 8 -0.000007263 -0.000005528 -0.000017741 19 6 0.000018010 0.000005668 0.000007830 20 1 0.000009258 0.000005552 -0.000000225 21 1 0.000003828 0.000006086 0.000004175 22 1 -0.000000684 -0.000010757 -0.000003257 23 1 0.000011840 -0.000001053 0.000005608 24 1 0.000010070 -0.000005959 -0.000006869 25 1 0.000000725 -0.000002867 0.000005129 26 1 -0.000006433 -0.000013026 -0.000003941 27 1 -0.000035034 -0.000006218 0.000006331 28 1 -0.000016153 -0.000007948 0.000004433 29 1 -0.000030017 0.000003118 0.000002812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054527 RMS 0.000016600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028742 RMS 0.000008046 Search for a local minimum. Step number 17 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -5.01D-07 DEPred=-5.55D-07 R= 9.02D-01 Trust test= 9.02D-01 RLast= 3.16D-02 DXMaxT set to 2.74D-01 ITU= 0 1 -1 -1 1 1 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00023 0.00107 0.00374 0.00859 0.01684 Eigenvalues --- 0.01819 0.01874 0.02056 0.02127 0.02158 Eigenvalues --- 0.02190 0.02200 0.02207 0.02218 0.02223 Eigenvalues --- 0.02233 0.02236 0.02250 0.02262 0.02348 Eigenvalues --- 0.02468 0.02620 0.06005 0.07296 0.08831 Eigenvalues --- 0.10301 0.10883 0.15181 0.15917 0.15991 Eigenvalues --- 0.15995 0.15998 0.16001 0.16012 0.16021 Eigenvalues --- 0.16049 0.16108 0.16406 0.16594 0.17812 Eigenvalues --- 0.20531 0.22028 0.22129 0.22889 0.23119 Eigenvalues --- 0.23887 0.24124 0.24282 0.25141 0.26223 Eigenvalues --- 0.31761 0.31913 0.34440 0.34524 0.34624 Eigenvalues --- 0.34736 0.34914 0.35149 0.35346 0.35437 Eigenvalues --- 0.35553 0.35638 0.35668 0.35687 0.35727 Eigenvalues --- 0.35982 0.36531 0.40571 0.42785 0.42867 Eigenvalues --- 0.43090 0.43511 0.45625 0.46498 0.46744 Eigenvalues --- 0.47200 0.47616 0.48194 0.49833 0.50562 Eigenvalues --- 0.61616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.78117212D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.71037 -1.52575 0.17892 0.19134 0.44512 Iteration 1 RMS(Cart)= 0.00120711 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84407 -0.00001 -0.00008 0.00007 -0.00001 2.84406 R2 2.06004 0.00002 0.00014 0.00008 0.00022 2.06026 R3 2.06528 -0.00001 0.00001 -0.00032 -0.00031 2.06497 R4 2.06070 -0.00002 -0.00009 0.00004 -0.00005 2.06065 R5 2.63155 0.00002 0.00002 0.00004 0.00006 2.63161 R6 2.63074 -0.00001 0.00000 -0.00010 -0.00009 2.63065 R7 2.61975 -0.00001 0.00001 -0.00005 -0.00004 2.61971 R8 2.04979 0.00000 -0.00001 -0.00002 -0.00002 2.04977 R9 2.63700 0.00001 -0.00002 0.00001 -0.00001 2.63699 R10 2.04809 0.00001 0.00004 0.00000 0.00004 2.04813 R11 2.63618 -0.00002 -0.00001 -0.00002 -0.00004 2.63615 R12 2.79852 0.00000 -0.00004 0.00015 0.00011 2.79863 R13 2.62053 0.00003 0.00004 0.00004 0.00009 2.62061 R14 2.04811 0.00001 0.00003 -0.00005 -0.00002 2.04809 R15 2.04963 0.00000 0.00002 -0.00001 0.00001 2.04964 R16 2.64459 0.00001 -0.00003 0.00051 0.00048 2.64507 R17 2.62756 -0.00002 -0.00005 -0.00044 -0.00049 2.62707 R18 2.60752 -0.00002 -0.00003 -0.00046 -0.00050 2.60703 R19 2.04791 0.00000 0.00003 0.00000 0.00003 2.04794 R20 2.63599 0.00000 -0.00010 0.00064 0.00054 2.63653 R21 2.04557 0.00001 0.00004 -0.00002 0.00002 2.04559 R22 2.62743 0.00001 0.00009 -0.00055 -0.00045 2.62698 R23 2.56726 -0.00002 0.00003 -0.00001 0.00002 2.56728 R24 2.62854 0.00002 -0.00001 0.00053 0.00052 2.62906 R25 2.04236 0.00000 -0.00001 -0.00001 -0.00002 2.04234 R26 2.04796 0.00001 0.00004 -0.00004 0.00000 2.04796 R27 2.66645 0.00000 0.00004 0.00002 0.00006 2.66651 R28 2.05395 0.00000 -0.00001 0.00002 0.00001 2.05397 R29 2.06670 0.00000 0.00002 -0.00004 -0.00002 2.06668 R30 2.06654 0.00001 0.00006 -0.00004 0.00002 2.06656 A1 1.94162 -0.00002 -0.00011 -0.00019 -0.00030 1.94132 A2 1.93291 0.00000 0.00003 -0.00047 -0.00045 1.93246 A3 1.93991 0.00001 0.00002 0.00037 0.00039 1.94030 A4 1.87912 0.00000 -0.00001 -0.00005 -0.00006 1.87907 A5 1.89033 0.00001 -0.00005 0.00039 0.00034 1.89067 A6 1.87746 0.00000 0.00013 -0.00004 0.00009 1.87755 A7 2.11124 0.00002 0.00010 0.00019 0.00029 2.11154 A8 2.11448 -0.00001 -0.00008 -0.00028 -0.00036 2.11412 A9 2.05726 0.00000 -0.00001 0.00008 0.00007 2.05733 A10 2.11485 0.00000 0.00000 -0.00003 -0.00003 2.11482 A11 2.08318 0.00000 0.00001 -0.00005 -0.00004 2.08315 A12 2.08510 0.00000 -0.00001 0.00008 0.00006 2.08516 A13 2.11112 0.00000 0.00000 -0.00003 -0.00004 2.11109 A14 2.08655 0.00001 0.00004 0.00013 0.00017 2.08672 A15 2.08513 -0.00001 -0.00003 -0.00008 -0.00011 2.08502 A16 2.05711 0.00000 0.00003 0.00005 0.00008 2.05719 A17 2.11232 0.00000 -0.00008 -0.00002 -0.00010 2.11222 A18 2.11375 0.00000 0.00005 -0.00002 0.00002 2.11377 A19 2.11146 0.00000 -0.00003 -0.00001 -0.00005 2.11142 A20 2.08455 0.00000 -0.00002 0.00002 0.00000 2.08455 A21 2.08696 0.00000 0.00005 -0.00001 0.00004 2.08700 A22 2.11454 0.00000 0.00002 -0.00005 -0.00004 2.11450 A23 2.08319 0.00000 -0.00003 0.00009 0.00005 2.08325 A24 2.08542 0.00000 0.00002 -0.00003 -0.00002 2.08540 A25 2.11192 0.00001 0.00004 -0.00041 -0.00037 2.11155 A26 2.11726 -0.00001 -0.00007 0.00036 0.00029 2.11754 A27 2.05401 0.00000 0.00003 0.00005 0.00008 2.05409 A28 2.11758 0.00000 0.00002 -0.00012 -0.00011 2.11748 A29 2.08412 0.00000 0.00002 -0.00039 -0.00037 2.08375 A30 2.08120 0.00000 -0.00004 0.00052 0.00048 2.08168 A31 2.09718 0.00001 0.00003 0.00003 0.00006 2.09724 A32 2.11898 0.00000 -0.00006 0.00048 0.00042 2.11941 A33 2.06697 -0.00001 0.00003 -0.00052 -0.00048 2.06648 A34 2.08624 -0.00001 -0.00007 0.00008 0.00001 2.08625 A35 2.02389 0.00003 0.00016 -0.00055 -0.00038 2.02351 A36 2.17306 -0.00001 -0.00010 0.00047 0.00037 2.17343 A37 2.08612 0.00001 0.00006 -0.00013 -0.00007 2.08605 A38 2.11516 0.00000 -0.00008 0.00047 0.00038 2.11554 A39 2.08185 0.00000 0.00002 -0.00033 -0.00031 2.08154 A40 2.12523 -0.00001 -0.00007 0.00009 0.00002 2.12525 A41 2.08417 0.00000 -0.00005 0.00029 0.00024 2.08441 A42 2.07349 0.00001 0.00013 -0.00038 -0.00025 2.07324 A43 2.05075 0.00001 0.00011 -0.00013 -0.00002 2.05074 A44 1.85272 0.00000 -0.00007 0.00014 0.00006 1.85278 A45 1.93985 0.00000 0.00004 -0.00010 -0.00005 1.93980 A46 1.94036 0.00000 0.00002 -0.00019 -0.00017 1.94019 A47 1.91009 0.00000 -0.00003 0.00002 -0.00001 1.91008 A48 1.90938 0.00000 0.00006 0.00010 0.00016 1.90954 A49 1.91042 0.00000 -0.00002 0.00003 0.00001 1.91044 D1 2.67485 0.00000 -0.00230 0.00033 -0.00197 2.67288 D2 -0.48887 0.00000 -0.00203 0.00034 -0.00169 -0.49056 D3 -1.51917 -0.00001 -0.00237 -0.00016 -0.00253 -1.52170 D4 1.60030 -0.00001 -0.00210 -0.00016 -0.00226 1.59804 D5 0.56679 0.00000 -0.00218 -0.00028 -0.00246 0.56433 D6 -2.59693 0.00001 -0.00191 -0.00027 -0.00218 -2.59911 D7 3.11597 0.00000 0.00031 0.00011 0.00042 3.11639 D8 -0.03662 0.00000 0.00016 -0.00023 -0.00007 -0.03669 D9 -0.00420 0.00000 0.00005 0.00011 0.00016 -0.00405 D10 3.12639 0.00000 -0.00010 -0.00024 -0.00034 3.12606 D11 -3.11342 0.00000 -0.00025 0.00034 0.00009 -3.11333 D12 0.01930 0.00000 -0.00017 -0.00019 -0.00035 0.01895 D13 0.00671 0.00000 0.00001 0.00034 0.00036 0.00707 D14 3.13943 0.00000 0.00010 -0.00018 -0.00008 3.13935 D15 -0.00046 0.00000 -0.00012 -0.00034 -0.00045 -0.00091 D16 3.11142 0.00000 0.00017 0.00022 0.00039 3.11181 D17 -3.13104 0.00000 0.00003 0.00001 0.00004 -3.13100 D18 -0.01917 0.00000 0.00032 0.00056 0.00088 -0.01828 D19 0.00267 0.00000 0.00011 0.00011 0.00022 0.00289 D20 3.14121 0.00000 0.00024 0.00090 0.00114 -3.14083 D21 -3.10923 0.00000 -0.00018 -0.00045 -0.00062 -3.10985 D22 0.02931 0.00000 -0.00005 0.00034 0.00030 0.02961 D23 -0.00017 0.00000 -0.00005 0.00034 0.00029 0.00012 D24 -3.11913 0.00000 0.00005 0.00039 0.00043 -3.11870 D25 -3.13870 0.00000 -0.00018 -0.00045 -0.00063 -3.13934 D26 0.02552 0.00000 -0.00008 -0.00041 -0.00049 0.02503 D27 0.67799 0.00000 -0.00001 -0.00068 -0.00069 0.67730 D28 -2.46306 0.00000 0.00021 -0.00016 0.00006 -2.46301 D29 -2.46676 0.00000 0.00013 0.00013 0.00026 -2.46650 D30 0.67537 0.00000 0.00035 0.00066 0.00101 0.67638 D31 -0.00462 0.00000 -0.00001 -0.00058 -0.00059 -0.00522 D32 -3.13733 0.00000 -0.00009 -0.00006 -0.00015 -3.13748 D33 3.11430 0.00000 -0.00011 -0.00062 -0.00073 3.11357 D34 -0.01841 0.00000 -0.00019 -0.00010 -0.00029 -0.01870 D35 3.14153 0.00000 0.00002 -0.00009 -0.00007 3.14146 D36 0.02554 0.00000 -0.00003 -0.00014 -0.00017 0.02536 D37 -0.00059 0.00000 -0.00019 -0.00059 -0.00079 -0.00137 D38 -3.11658 0.00000 -0.00024 -0.00065 -0.00089 -3.11747 D39 -3.14096 0.00000 0.00003 0.00011 0.00013 -3.14082 D40 0.02704 0.00000 -0.00008 -0.00005 -0.00013 0.02691 D41 0.00116 0.00000 0.00024 0.00062 0.00086 0.00202 D42 -3.11403 0.00000 0.00013 0.00046 0.00059 -3.11344 D43 -0.00023 0.00000 0.00001 -0.00007 -0.00007 -0.00030 D44 -3.13075 0.00000 0.00007 -0.00004 0.00003 -3.13072 D45 3.11580 0.00000 0.00006 -0.00003 0.00003 3.11583 D46 -0.01472 0.00000 0.00012 0.00001 0.00012 -0.01459 D47 0.00051 0.00000 0.00014 0.00074 0.00088 0.00139 D48 -3.14066 0.00000 -0.00006 -0.00045 -0.00051 -3.14117 D49 3.13135 0.00000 0.00008 0.00071 0.00079 3.13214 D50 -0.00982 0.00000 -0.00011 -0.00048 -0.00059 -0.01041 D51 0.00004 0.00000 -0.00009 -0.00071 -0.00081 -0.00076 D52 3.13044 0.00000 -0.00016 -0.00074 -0.00090 3.12954 D53 3.14118 0.00000 0.00012 0.00058 0.00070 -3.14131 D54 -0.01161 0.00000 0.00005 0.00056 0.00061 -0.01100 D55 3.12640 0.00001 0.00077 0.00171 0.00248 3.12888 D56 -0.01475 0.00000 0.00056 0.00046 0.00102 -0.01373 D57 -0.00090 0.00000 -0.00010 0.00003 -0.00007 -0.00097 D58 3.11445 0.00000 0.00000 0.00019 0.00020 3.11464 D59 -3.13151 0.00000 -0.00003 0.00005 0.00002 -3.13150 D60 -0.01617 0.00000 0.00007 0.00021 0.00028 -0.01588 D61 -3.13350 0.00000 -0.00061 -0.00057 -0.00118 -3.13468 D62 -1.05801 0.00000 -0.00067 -0.00052 -0.00118 -1.05919 D63 1.07478 0.00000 -0.00065 -0.00068 -0.00132 1.07345 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005294 0.001800 NO RMS Displacement 0.001207 0.001200 NO Predicted change in Energy=-7.651576D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008250 0.010879 0.001886 2 6 0 -0.001425 0.005491 1.506873 3 6 0 1.195711 -0.001446 2.218298 4 6 0 1.206853 0.023468 3.604320 5 6 0 0.016177 0.057431 4.331213 6 6 0 -1.183005 0.061893 3.618516 7 6 0 -1.189374 0.033309 2.232057 8 1 0 -2.135775 0.041388 1.702281 9 1 0 -2.122412 0.109584 4.156912 10 6 0 0.026419 0.085040 5.811889 11 6 0 0.979200 0.834187 6.512018 12 6 0 0.995105 0.865042 7.891161 13 6 0 0.050225 0.141658 8.619499 14 6 0 -0.904990 -0.610692 7.945691 15 6 0 -0.905588 -0.630758 6.554598 16 1 0 -1.639615 -1.241248 6.041773 17 1 0 -1.642602 -1.189973 8.482722 18 8 0 0.144594 0.233692 9.971635 19 6 0 -0.804728 -0.472431 10.740566 20 1 0 -0.565207 -0.266361 11.780540 21 1 0 -1.820527 -0.128685 10.525999 22 1 0 -0.738302 -1.548737 10.558739 23 1 0 1.724906 1.451672 8.434315 24 1 0 1.704739 1.420580 5.960481 25 1 0 2.152856 -0.010719 4.132125 26 1 0 2.135357 -0.037657 1.677645 27 1 0 -0.918366 -0.443464 -0.390403 28 1 0 0.043908 1.032878 -0.381347 29 1 0 0.847137 -0.534712 -0.397771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505013 0.000000 3 C 2.522332 1.392591 0.000000 4 C 3.801864 2.420649 1.386291 0.000000 5 C 4.329646 2.824872 2.420574 1.395434 0.000000 6 C 3.802982 2.420402 2.760962 2.390209 1.394988 7 C 2.523732 1.392081 2.385379 2.761360 2.420825 8 H 2.723718 2.143577 3.371485 3.845938 3.397416 9 H 4.663011 3.395899 3.844541 3.375912 2.146314 10 C 5.810580 4.305841 3.780029 2.504112 1.480969 11 C 6.635866 5.167189 4.379634 3.027177 2.507325 12 C 7.998561 6.518514 5.742161 4.373795 3.779387 13 C 8.618804 7.114116 6.504459 5.148181 4.289248 14 C 8.018387 6.531040 6.130836 4.869244 3.789378 15 C 6.644919 5.167383 4.859526 3.687080 2.503337 16 H 6.380393 4.980295 4.918856 3.955131 2.711868 17 H 8.719962 7.265333 6.979371 5.778463 4.641400 18 O 9.973411 8.469096 7.827795 6.458737 5.644637 19 C 10.779018 9.280883 8.766564 7.430907 6.483398 20 H 11.795073 10.292715 9.726637 8.371067 7.478992 21 H 10.679925 9.201726 8.839218 7.556310 6.464015 22 H 10.696379 9.213842 8.700429 7.390493 6.475422 23 H 8.728435 7.284305 6.405502 5.063298 4.658230 24 H 6.358180 4.974746 4.035493 2.784117 2.713657 25 H 4.661515 3.396047 2.139847 1.083821 2.147016 26 H 2.721319 2.144030 1.084690 2.139611 3.397262 27 H 1.090243 2.154530 3.386742 4.548889 4.839206 28 H 1.092736 2.150106 3.025663 4.272809 4.812535 29 H 1.090450 2.153961 2.692526 4.056809 4.837811 6 7 8 9 10 6 C 0.000000 7 C 1.386769 0.000000 8 H 2.140129 1.084621 0.000000 9 H 1.083804 2.140431 2.455615 0.000000 10 C 2.504820 3.781009 4.643907 2.712384 0.000000 11 C 3.693768 4.864380 5.784910 3.961259 1.399712 12 C 4.862582 6.122842 6.984487 4.922829 2.422834 13 C 5.151412 6.507516 7.255106 4.963473 2.808281 14 C 4.387950 5.756842 6.396891 4.044226 2.429954 15 C 3.029406 4.382452 5.050755 2.788847 1.390187 16 H 2.789058 4.042419 4.552200 2.368658 2.141857 17 H 5.043699 6.385347 6.908969 4.542213 3.397740 18 O 6.492623 7.856252 8.580169 6.242253 4.164079 19 C 7.152076 8.532201 9.150208 6.739402 5.029258 20 H 8.191950 9.573553 10.204543 7.790117 6.008185 21 H 6.939458 8.319500 8.830986 6.380688 5.067516 22 H 7.138528 8.487636 9.105948 6.756417 5.078051 23 H 5.794768 6.998056 7.887588 5.907557 3.410228 24 H 3.958521 4.919508 5.897795 4.429295 2.150001 25 H 3.375949 3.844828 4.929423 4.277033 2.711552 26 H 3.845571 3.371387 4.271935 4.929204 4.642699 27 H 4.049303 2.679189 2.469107 4.736419 6.296059 28 H 4.295001 3.057778 3.174204 5.112848 6.265372 29 H 4.539601 3.374318 3.693220 5.475261 6.294248 11 12 13 14 15 11 C 0.000000 12 C 1.379579 0.000000 13 C 2.405008 1.395192 0.000000 14 C 2.773673 2.406476 1.390138 0.000000 15 C 2.387531 2.763414 2.402919 1.391238 0.000000 16 H 3.374426 3.846874 3.378262 2.135925 1.083735 17 H 3.854185 3.395664 2.158150 1.080759 2.138591 18 O 3.609171 2.334598 1.358547 2.432912 3.677812 19 C 4.771820 3.625927 2.367906 2.800089 4.190176 20 H 5.599439 4.340728 3.246139 3.865240 5.249677 21 H 4.987749 3.982167 2.684687 2.780023 4.106241 22 H 5.000409 3.993370 2.690699 2.781318 4.111425 23 H 2.152344 1.082478 2.134241 3.377640 3.845692 24 H 1.083723 2.130663 3.382814 3.857176 3.372651 25 H 2.784821 4.029602 4.957903 4.924802 3.950558 26 H 5.046581 6.381444 7.250467 6.990027 5.777871 27 H 7.271628 8.599875 9.080686 8.337781 6.947537 28 H 6.959363 8.328705 9.044863 8.540568 7.195593 29 H 7.045319 8.407592 9.077648 8.525789 7.170544 16 17 18 19 20 16 H 0.000000 17 H 2.441489 0.000000 18 O 4.560994 2.727224 0.000000 19 C 4.833919 2.512918 1.411055 0.000000 20 H 5.919307 3.590186 2.006491 1.086913 0.000000 21 H 4.623722 2.309322 2.073726 1.093640 1.780072 22 H 4.616264 2.292666 2.073945 1.093576 1.779676 23 H 4.929104 4.280273 2.518773 3.926833 4.403803 24 H 4.275118 4.937750 4.464540 5.721025 6.470820 25 H 4.420836 5.892694 6.180027 7.254790 8.121051 26 H 5.894460 7.868284 8.533877 9.537802 10.460107 27 H 6.521468 8.933876 10.438403 11.131587 12.177353 28 H 7.018716 9.292852 10.384271 11.255359 12.246246 29 H 6.939082 9.246152 10.421545 11.260333 12.262870 21 22 23 24 25 21 H 0.000000 22 H 1.785729 0.000000 23 H 4.409396 4.425271 0.000000 24 H 5.972577 5.994103 2.474111 0.000000 25 H 7.528833 7.212882 4.564051 2.364807 0.000000 26 H 9.692816 9.455956 6.931029 4.544731 2.454690 27 H 10.958139 11.006260 9.405002 7.119625 5.483879 28 H 11.126345 11.267745 8.984266 6.567150 5.090008 29 H 11.252113 11.116968 9.095160 6.707162 4.743356 26 27 28 29 26 H 0.000000 27 H 3.710354 0.000000 28 H 3.124045 1.762282 0.000000 29 H 2.492774 1.767875 1.761473 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] Deg. of freedom 81 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 5.482636 -0.157989 0.023615 2 6 0 3.978702 -0.101714 0.032563 3 6 0 3.306667 1.043318 0.452776 4 6 0 1.922099 1.110001 0.434650 5 6 0 1.157173 0.029787 -0.007232 6 6 0 1.830385 -1.118061 -0.425829 7 6 0 3.215505 -1.181549 -0.402613 8 1 0 3.714190 -2.084741 -0.737216 9 1 0 1.262189 -1.964319 -0.794110 10 6 0 -0.321993 0.099809 -0.028101 11 6 0 -0.982467 1.275933 -0.401865 12 6 0 -2.359939 1.348897 -0.423931 13 6 0 -3.126548 0.238168 -0.070164 14 6 0 -2.492493 -0.940438 0.305794 15 6 0 -1.102461 -0.995735 0.323001 16 1 0 -0.620534 -1.912409 0.642275 17 1 0 -3.059578 -1.813629 0.595610 18 8 0 -4.473804 0.404901 -0.122613 19 6 0 -5.280939 -0.702648 0.213462 20 1 0 -6.310239 -0.371166 0.103732 21 1 0 -5.095882 -1.544368 -0.459821 22 1 0 -5.108784 -1.017696 1.246426 23 1 0 -2.872575 2.254424 -0.722235 24 1 0 -0.401201 2.139752 -0.702536 25 1 0 1.425089 2.003751 0.793620 26 1 0 3.877252 1.893681 0.810361 27 1 0 5.840056 -1.181862 0.135704 28 1 0 5.878482 0.230148 -0.918047 29 1 0 5.904008 0.442548 0.830387 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5933689 0.2384774 0.2229835 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 883.6562204288 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.01D-06 NBF= 489 NBsUse= 487 1.00D-06 EigRej= 7.99D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-13362/124464/Gau-5158.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000078 0.000008 0.000005 Ang= 0.01 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(RM062X) = -617.055204379 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0039 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 -0.000033137 -0.000038356 0.000036458 2 6 -0.000001727 -0.000071139 -0.000020446 3 6 -0.000013447 -0.000054035 -0.000016896 4 6 0.000005930 0.000043419 -0.000014157 5 6 -0.000051114 0.000045119 0.000039242 6 6 0.000015297 -0.000015671 0.000004359 7 6 -0.000008941 0.000043251 0.000043612 8 1 -0.000004325 -0.000002379 0.000003140 9 1 -0.000014389 -0.000007989 0.000013509 10 6 0.000194336 0.000035198 -0.000036079 11 6 -0.000099654 -0.000048602 -0.000156541 12 6 -0.000122375 -0.000037555 0.000169697 13 6 0.000307817 0.000051014 0.000026796 14 6 -0.000080732 -0.000038618 -0.000177475 15 6 -0.000100142 -0.000004299 0.000168402 16 1 -0.000001418 0.000005720 -0.000024372 17 1 0.000000556 0.000014157 0.000037373 18 8 -0.000056382 0.000004156 -0.000013287 19 6 0.000020145 0.000010955 -0.000028579 20 1 0.000012781 0.000001204 -0.000009115 21 1 -0.000007098 0.000002859 0.000001050 22 1 -0.000003509 -0.000006316 0.000012902 23 1 0.000025406 0.000004297 -0.000027342 24 1 0.000008578 0.000009903 0.000037010 25 1 -0.000004839 -0.000028068 -0.000019179 26 1 0.000002096 0.000002115 -0.000005125 27 1 0.000046891 0.000009878 0.000007742 28 1 -0.000003737 0.000084653 -0.000067184 29 1 -0.000032866 -0.000014874 0.000014486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307817 RMS 0.000063552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129647 RMS 0.000032134 Search for a local minimum. Step number 18 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= 4.94D-07 DEPred=-7.65D-08 R=-6.46D+00 Trust test=-6.46D+00 RLast= 7.69D-03 DXMaxT set to 1.37D-01 ITU= -1 0 1 -1 -1 1 1 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00003 0.00109 0.00822 0.01685 0.01815 Eigenvalues --- 0.01854 0.02024 0.02102 0.02136 0.02188 Eigenvalues --- 0.02197 0.02207 0.02214 0.02222 0.02225 Eigenvalues --- 0.02230 0.02245 0.02257 0.02321 0.02348 Eigenvalues --- 0.02517 0.03068 0.06796 0.07204 0.10196 Eigenvalues --- 0.10824 0.13119 0.15131 0.15881 0.15988 Eigenvalues --- 0.15995 0.15998 0.15999 0.16013 0.16032 Eigenvalues --- 0.16054 0.16120 0.16389 0.16525 0.17433 Eigenvalues --- 0.22000 0.22023 0.22695 0.22970 0.23518 Eigenvalues --- 0.23818 0.24107 0.24247 0.25156 0.26273 Eigenvalues --- 0.31873 0.32962 0.34439 0.34523 0.34548 Eigenvalues --- 0.34687 0.34887 0.35149 0.35403 0.35450 Eigenvalues --- 0.35561 0.35658 0.35669 0.35721 0.35776 Eigenvalues --- 0.35954 0.36295 0.40538 0.42781 0.42895 Eigenvalues --- 0.43083 0.43550 0.45636 0.46451 0.46765 Eigenvalues --- 0.47097 0.47589 0.48123 0.49434 0.50300 Eigenvalues --- 0.61091 Eigenvalue 1 is 3.19D-05 Eigenvector: D4 D6 D2 D3 D5 1 0.38030 0.37315 0.36709 0.36164 0.35448 D1 D56 D55 D63 D61 1 0.34842 -0.23938 -0.20893 0.16936 0.16902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.61045704D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.08824 1.03826 -0.12806 0.00795 -0.00639 Iteration 1 RMS(Cart)= 0.00103278 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84406 0.00001 0.00000 -0.00002 -0.00002 2.84404 R2 2.06026 -0.00005 -0.00020 0.00005 -0.00015 2.06011 R3 2.06497 0.00010 0.00030 -0.00002 0.00028 2.06525 R4 2.06065 -0.00002 0.00003 -0.00004 -0.00001 2.06064 R5 2.63161 -0.00001 -0.00006 0.00003 -0.00003 2.63159 R6 2.63065 0.00003 0.00009 -0.00003 0.00006 2.63072 R7 2.61971 0.00000 0.00005 -0.00002 0.00003 2.61974 R8 2.04977 0.00001 0.00002 0.00000 0.00002 2.04979 R9 2.63699 0.00003 0.00000 0.00004 0.00004 2.63702 R10 2.04813 -0.00001 -0.00003 0.00001 -0.00002 2.04810 R11 2.63615 -0.00002 0.00004 -0.00004 0.00000 2.63614 R12 2.79863 -0.00002 -0.00011 0.00001 -0.00009 2.79853 R13 2.62061 0.00000 -0.00008 0.00005 -0.00003 2.62058 R14 2.04809 0.00002 0.00002 0.00001 0.00003 2.04813 R15 2.04964 0.00000 -0.00001 0.00000 0.00000 2.04963 R16 2.64507 -0.00008 -0.00044 0.00000 -0.00044 2.64463 R17 2.62707 0.00008 0.00044 -0.00001 0.00043 2.62750 R18 2.60703 0.00010 0.00046 -0.00002 0.00044 2.60747 R19 2.04794 -0.00001 -0.00002 0.00001 -0.00001 2.04793 R20 2.63653 -0.00013 -0.00050 -0.00002 -0.00051 2.63602 R21 2.04559 0.00000 -0.00002 0.00002 0.00000 2.04559 R22 2.62698 0.00010 0.00042 0.00003 0.00046 2.62744 R23 2.56728 -0.00005 -0.00002 -0.00003 -0.00006 2.56722 R24 2.62906 -0.00011 -0.00048 0.00000 -0.00048 2.62858 R25 2.04234 0.00001 0.00002 0.00000 0.00002 2.04236 R26 2.04796 0.00001 0.00000 0.00001 0.00002 2.04798 R27 2.66651 -0.00001 -0.00005 0.00000 -0.00005 2.66646 R28 2.05397 -0.00001 -0.00001 0.00000 -0.00002 2.05395 R29 2.06668 0.00001 0.00002 0.00001 0.00003 2.06671 R30 2.06656 0.00001 -0.00001 0.00003 0.00001 2.06657 A1 1.94132 0.00001 0.00026 -0.00014 0.00012 1.94144 A2 1.93246 0.00006 0.00039 0.00004 0.00043 1.93289 A3 1.94030 -0.00003 -0.00031 0.00004 -0.00026 1.94004 A4 1.87907 -0.00002 0.00001 -0.00002 0.00000 1.87906 A5 1.89067 -0.00002 -0.00030 0.00000 -0.00030 1.89037 A6 1.87755 0.00000 -0.00006 0.00007 0.00001 1.87756 A7 2.11154 -0.00003 -0.00024 0.00004 -0.00020 2.11134 A8 2.11412 0.00004 0.00030 -0.00003 0.00026 2.11438 A9 2.05733 -0.00001 -0.00006 -0.00001 -0.00007 2.05726 A10 2.11482 0.00000 0.00003 -0.00001 0.00002 2.11484 A11 2.08315 0.00000 0.00004 0.00000 0.00004 2.08319 A12 2.08516 0.00000 -0.00006 0.00001 -0.00006 2.08510 A13 2.11109 0.00001 0.00003 0.00001 0.00004 2.11113 A14 2.08672 -0.00002 -0.00015 0.00003 -0.00013 2.08659 A15 2.08502 0.00001 0.00010 -0.00004 0.00007 2.08509 A16 2.05719 -0.00001 -0.00007 0.00000 -0.00006 2.05713 A17 2.11222 0.00004 0.00009 -0.00001 0.00009 2.11231 A18 2.11377 -0.00003 -0.00003 0.00000 -0.00003 2.11374 A19 2.11142 0.00000 0.00004 -0.00002 0.00002 2.11144 A20 2.08455 0.00000 -0.00001 0.00001 0.00000 2.08455 A21 2.08700 0.00000 -0.00003 0.00001 -0.00002 2.08698 A22 2.11450 0.00001 0.00003 0.00002 0.00005 2.11455 A23 2.08325 -0.00001 -0.00005 0.00001 -0.00005 2.08320 A24 2.08540 -0.00001 0.00002 -0.00002 0.00000 2.08540 A25 2.11155 0.00008 0.00034 0.00006 0.00041 2.11195 A26 2.11754 -0.00007 -0.00027 -0.00006 -0.00033 2.11721 A27 2.05409 -0.00001 -0.00007 0.00000 -0.00007 2.05402 A28 2.11748 0.00001 0.00010 0.00001 0.00010 2.11758 A29 2.08375 0.00004 0.00034 0.00001 0.00035 2.08410 A30 2.08168 -0.00005 -0.00043 -0.00001 -0.00045 2.08123 A31 2.09724 -0.00001 -0.00005 0.00002 -0.00003 2.09722 A32 2.11941 -0.00003 -0.00039 0.00000 -0.00039 2.11902 A33 2.06648 0.00003 0.00044 -0.00002 0.00042 2.06690 A34 2.08625 0.00000 -0.00002 -0.00004 -0.00006 2.08619 A35 2.02351 0.00009 0.00035 0.00010 0.00045 2.02396 A36 2.17343 -0.00009 -0.00033 -0.00006 -0.00039 2.17304 A37 2.08605 0.00001 0.00007 0.00003 0.00009 2.08614 A38 2.11554 -0.00004 -0.00034 -0.00002 -0.00037 2.11517 A39 2.08154 0.00003 0.00028 0.00000 0.00027 2.08181 A40 2.12525 0.00000 -0.00002 -0.00001 -0.00003 2.12522 A41 2.08441 -0.00002 -0.00022 -0.00003 -0.00025 2.08416 A42 2.07324 0.00003 0.00023 0.00004 0.00027 2.07351 A43 2.05074 -0.00005 0.00002 0.00002 0.00004 2.05078 A44 1.85278 -0.00001 -0.00006 -0.00001 -0.00007 1.85271 A45 1.93980 0.00001 0.00006 0.00000 0.00006 1.93987 A46 1.94019 0.00002 0.00014 0.00003 0.00017 1.94036 A47 1.91008 0.00000 0.00000 -0.00001 -0.00002 1.91007 A48 1.90954 -0.00001 -0.00013 0.00002 -0.00012 1.90942 A49 1.91044 -0.00001 -0.00001 -0.00003 -0.00004 1.91040 D1 2.67288 -0.00002 0.00087 0.00032 0.00119 2.67407 D2 -0.49056 -0.00002 0.00050 0.00043 0.00093 -0.48963 D3 -1.52170 0.00001 0.00131 0.00024 0.00155 -1.52015 D4 1.59804 0.00000 0.00094 0.00034 0.00128 1.59933 D5 0.56433 0.00002 0.00129 0.00038 0.00167 0.56600 D6 -2.59911 0.00001 0.00091 0.00049 0.00140 -2.59771 D7 3.11639 -0.00001 -0.00054 0.00009 -0.00045 3.11594 D8 -0.03669 0.00000 -0.00012 0.00006 -0.00006 -0.03676 D9 -0.00405 -0.00001 -0.00018 -0.00002 -0.00020 -0.00424 D10 3.12606 0.00000 0.00023 -0.00005 0.00019 3.12625 D11 -3.11333 0.00000 0.00007 -0.00012 -0.00005 -3.11338 D12 0.01895 0.00001 0.00051 -0.00005 0.00046 0.01941 D13 0.00707 -0.00001 -0.00030 -0.00002 -0.00031 0.00676 D14 3.13935 0.00001 0.00015 0.00005 0.00020 3.13955 D15 -0.00091 0.00001 0.00042 0.00006 0.00048 -0.00042 D16 3.11181 -0.00001 -0.00036 0.00004 -0.00032 3.11149 D17 -3.13100 0.00000 0.00001 0.00009 0.00010 -3.13090 D18 -0.01828 -0.00002 -0.00077 0.00007 -0.00070 -0.01899 D19 0.00289 -0.00001 -0.00018 -0.00007 -0.00025 0.00264 D20 -3.14083 -0.00003 -0.00106 -0.00006 -0.00112 3.14123 D21 -3.10985 0.00002 0.00060 -0.00005 0.00055 -3.10930 D22 0.02961 -0.00001 -0.00028 -0.00004 -0.00032 0.02929 D23 0.00012 -0.00001 -0.00030 0.00004 -0.00026 -0.00013 D24 -3.11870 -0.00001 -0.00045 0.00003 -0.00042 -3.11912 D25 -3.13934 0.00001 0.00059 0.00003 0.00062 -3.13872 D26 0.02503 0.00001 0.00043 0.00001 0.00045 0.02548 D27 0.67730 0.00002 0.00078 0.00001 0.00079 0.67809 D28 -2.46301 0.00000 0.00011 -0.00004 0.00007 -2.46294 D29 -2.46650 0.00000 -0.00013 0.00003 -0.00010 -2.46660 D30 0.67638 -0.00002 -0.00081 -0.00003 -0.00083 0.67555 D31 -0.00522 0.00002 0.00054 0.00000 0.00055 -0.00467 D32 -3.13748 0.00000 0.00010 -0.00007 0.00003 -3.13745 D33 3.11357 0.00002 0.00070 0.00002 0.00071 3.11428 D34 -0.01870 0.00000 0.00025 -0.00005 0.00020 -0.01850 D35 3.14146 0.00000 0.00007 -0.00008 0.00000 3.14146 D36 0.02536 0.00000 0.00015 -0.00008 0.00007 0.02543 D37 -0.00137 0.00002 0.00072 -0.00002 0.00070 -0.00068 D38 -3.11747 0.00002 0.00080 -0.00003 0.00077 -3.11670 D39 -3.14082 0.00000 -0.00013 0.00002 -0.00011 -3.14093 D40 0.02691 0.00000 0.00009 0.00004 0.00013 0.02704 D41 0.00202 -0.00002 -0.00078 -0.00003 -0.00081 0.00120 D42 -3.11344 -0.00002 -0.00056 -0.00001 -0.00058 -3.11401 D43 -0.00030 0.00000 0.00006 0.00003 0.00010 -0.00020 D44 -3.13072 0.00000 -0.00003 0.00004 0.00000 -3.13072 D45 3.11583 0.00000 0.00000 0.00003 0.00003 3.11586 D46 -0.01459 0.00000 -0.00010 0.00004 -0.00006 -0.01465 D47 0.00139 -0.00002 -0.00081 0.00001 -0.00080 0.00059 D48 -3.14117 0.00002 0.00052 -0.00001 0.00051 -3.14065 D49 3.13214 -0.00002 -0.00072 0.00001 -0.00071 3.13143 D50 -0.01041 0.00002 0.00061 -0.00001 0.00060 -0.00981 D51 -0.00076 0.00002 0.00075 -0.00007 0.00068 -0.00008 D52 3.12954 0.00003 0.00086 -0.00002 0.00084 3.13038 D53 -3.14131 -0.00003 -0.00070 -0.00005 -0.00075 3.14113 D54 -0.01100 -0.00002 -0.00059 0.00000 -0.00059 -0.01159 D55 3.12888 -0.00003 -0.00147 -0.00003 -0.00150 3.12738 D56 -0.01373 0.00002 -0.00006 -0.00005 -0.00011 -0.01384 D57 -0.00097 0.00000 0.00005 0.00008 0.00013 -0.00084 D58 3.11464 0.00000 -0.00017 0.00006 -0.00011 3.11453 D59 -3.13150 0.00000 -0.00005 0.00003 -0.00002 -3.13152 D60 -0.01588 -0.00001 -0.00027 0.00001 -0.00026 -0.01614 D61 -3.13468 0.00000 0.00045 0.00007 0.00052 -3.13416 D62 -1.05919 0.00000 0.00044 0.00005 0.00049 -1.05870 D63 1.07345 0.00001 0.00057 0.00004 0.00061 1.07406 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004496 0.001800 NO RMS Displacement 0.001033 0.001200 YES Predicted change in Energy=-5.273237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008814 0.010079 0.001978 2 6 0 -0.001826 0.005185 1.506956 3 6 0 1.195515 -0.001472 2.218008 4 6 0 1.207117 0.024428 3.604022 5 6 0 0.016689 0.058556 4.331349 6 6 0 -1.182710 0.062470 3.619021 7 6 0 -1.189528 0.033504 2.232589 8 1 0 -2.136104 0.041189 1.703125 9 1 0 -2.121988 0.109873 4.157705 10 6 0 0.027325 0.085793 5.811979 11 6 0 0.979534 0.834947 6.512411 12 6 0 0.995472 0.865210 7.891798 13 6 0 0.051221 0.141065 8.619676 14 6 0 -0.904275 -0.610899 7.945336 15 6 0 -0.904992 -0.630255 6.554484 16 1 0 -1.638978 -1.240377 6.041145 17 1 0 -1.641909 -1.190146 8.482396 18 8 0 0.144682 0.232657 9.971875 19 6 0 -0.805576 -0.473063 10.739970 20 1 0 -0.566904 -0.266930 11.780117 21 1 0 -1.821099 -0.129021 10.524482 22 1 0 -0.739417 -1.549451 10.558496 23 1 0 1.725160 1.452102 8.434818 24 1 0 1.704903 1.422150 5.961528 25 1 0 2.153330 -0.009866 4.131421 26 1 0 2.135027 -0.037882 1.677112 27 1 0 -0.919387 -0.443291 -0.390150 28 1 0 0.044836 1.031847 -0.382090 29 1 0 0.845719 -0.537091 -0.397325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505002 0.000000 3 C 2.522168 1.392575 0.000000 4 C 3.801764 2.420661 1.386304 0.000000 5 C 4.329717 2.824958 2.420629 1.395453 0.000000 6 C 3.803127 2.420452 2.760957 2.390177 1.394986 7 C 2.523937 1.392114 2.385345 2.761308 2.420822 8 H 2.724010 2.143577 3.371441 3.845884 3.397408 9 H 4.663210 3.395956 3.844561 3.375916 2.146328 10 C 5.810607 4.305877 3.780068 2.504147 1.480919 11 C 6.636488 5.167799 4.380427 3.027781 2.507366 12 C 7.999318 6.519237 5.743087 4.374555 3.779617 13 C 8.618902 7.114216 6.504697 5.148445 4.289260 14 C 8.017755 6.530445 6.130481 4.869150 3.789096 15 C 6.644433 5.166918 4.859272 3.687119 2.503255 16 H 6.379076 4.979012 4.917887 3.954689 2.711432 17 H 8.719232 7.264671 6.979002 5.778466 4.641271 18 O 9.973562 8.469243 7.828252 6.459232 5.644664 19 C 10.778344 9.280263 8.766447 7.431028 6.482990 20 H 11.794606 10.292288 9.726793 8.371414 7.478681 21 H 10.678334 9.200193 8.838198 7.555555 6.462782 22 H 10.696073 9.213648 8.700801 7.391265 6.475704 23 H 8.729197 7.285007 6.406413 5.063912 4.658251 24 H 6.359796 4.976337 4.037340 2.785543 2.714211 25 H 4.661283 3.395989 2.139773 1.083810 2.147065 26 H 2.721108 2.144050 1.084701 2.139598 3.397297 27 H 1.090161 2.154544 3.386813 4.549087 4.839488 28 H 1.092885 2.150513 3.025280 4.272573 4.812961 29 H 1.090443 2.153760 2.692437 4.056685 4.837607 6 7 8 9 10 6 C 0.000000 7 C 1.386751 0.000000 8 H 2.140110 1.084619 0.000000 9 H 1.083822 2.140417 2.455582 0.000000 10 C 2.504755 3.780939 4.643824 2.712333 0.000000 11 C 3.693742 4.864567 5.785022 3.961036 1.399478 12 C 4.862663 6.123121 6.984659 4.922656 2.422900 13 C 5.151244 6.507373 7.254864 4.963164 2.808342 14 C 4.387249 5.756049 6.395922 4.043326 2.429911 15 C 3.028852 4.381816 5.049967 2.788085 1.390415 16 H 2.787880 4.041024 4.550601 2.367239 2.141917 17 H 5.043047 6.384516 6.907889 4.541308 3.397865 18 O 6.492280 7.855974 8.579679 6.241590 4.164142 19 C 7.151009 8.531093 9.148734 6.737875 5.029029 20 H 8.190922 9.572523 10.203093 7.788545 6.008010 21 H 6.937551 8.317499 8.828621 6.378358 5.066606 22 H 7.138005 8.486994 9.104860 6.755367 5.078517 23 H 5.794712 6.998248 7.887695 5.907268 3.410092 24 H 3.959088 4.920473 5.898677 4.429553 2.149996 25 H 3.375937 3.844755 4.929348 4.277075 2.711702 26 H 3.845577 3.371397 4.271943 4.929234 4.642718 27 H 4.049517 2.679379 2.469195 4.736584 6.296237 28 H 4.295981 3.058904 3.175850 5.114186 6.265926 29 H 4.539277 3.374057 3.692908 5.474865 6.293903 11 12 13 14 15 11 C 0.000000 12 C 1.379811 0.000000 13 C 2.404954 1.394920 0.000000 14 C 2.773532 2.406408 1.390380 0.000000 15 C 2.387472 2.763437 2.402976 1.390986 0.000000 16 H 3.374265 3.846913 3.378457 2.135878 1.083744 17 H 3.854063 3.395448 2.158160 1.080770 2.138543 18 O 3.609380 2.334671 1.358517 2.432850 3.677634 19 C 4.771767 3.625856 2.367889 2.799771 4.189616 20 H 5.599494 4.340712 3.246063 3.864929 5.249147 21 H 4.986933 3.981532 2.684551 2.779347 4.105042 22 H 5.001095 3.993958 2.691092 2.781486 4.111502 23 H 2.152322 1.082477 2.134260 3.377794 3.845720 24 H 1.083715 2.130591 3.382542 3.857018 3.372761 25 H 2.785789 4.030736 4.958435 4.925052 3.950880 26 H 5.047485 6.382514 7.250756 6.989730 5.777662 27 H 7.272217 8.600554 9.080777 8.337185 6.947166 28 H 6.960357 8.329988 9.045735 8.540811 7.195889 29 H 7.045910 8.408237 9.077303 8.524548 7.169472 16 17 18 19 20 16 H 0.000000 17 H 2.441769 0.000000 18 O 4.560912 2.726688 0.000000 19 C 4.833454 2.512031 1.411028 0.000000 20 H 5.918846 3.589279 2.006410 1.086905 0.000000 21 H 4.622617 2.308292 2.073761 1.093657 1.780068 22 H 4.616405 2.292114 2.074045 1.093582 1.779600 23 H 4.929152 4.280291 2.519425 3.927418 4.404503 24 H 4.275153 4.937612 4.464534 5.720825 6.470709 25 H 4.420724 5.893037 6.180970 7.255522 8.122088 26 H 5.893547 7.867963 8.534504 9.537920 10.460573 27 H 6.520331 8.933191 10.438425 11.130742 12.176648 28 H 7.018275 9.293087 10.385243 11.255584 12.246646 29 H 6.937019 9.244686 10.421338 11.259228 12.262079 21 22 23 24 25 21 H 0.000000 22 H 1.785725 0.000000 23 H 4.409377 4.426451 0.000000 24 H 5.971547 5.994766 2.473554 0.000000 25 H 7.528713 7.214264 4.565075 2.366654 0.000000 26 H 9.692017 9.456545 6.932145 4.546748 2.454536 27 H 10.956325 11.005855 9.405648 7.121136 5.483981 28 H 11.125765 11.268300 8.985431 6.568839 5.089469 29 H 11.250081 11.116094 9.095991 6.709087 4.743137 26 27 28 29 26 H 0.000000 27 H 3.710441 0.000000 28 H 3.123065 1.762334 0.000000 29 H 2.492954 1.767611 1.761593 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] Deg. of freedom 81 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 5.482576 -0.158816 0.024343 2 6 0 3.978662 -0.102254 0.032838 3 6 0 3.306967 1.042976 0.453006 4 6 0 1.922432 1.110401 0.434073 5 6 0 1.157123 0.030539 -0.008067 6 6 0 1.829996 -1.117611 -0.426372 7 6 0 3.215070 -1.181621 -0.402912 8 1 0 3.713466 -2.085041 -0.737323 9 1 0 1.261546 -1.963795 -0.794485 10 6 0 -0.321989 0.100769 -0.028494 11 6 0 -0.982798 1.276410 -0.402309 12 6 0 -2.360521 1.349180 -0.423847 13 6 0 -3.126645 0.238692 -0.069343 14 6 0 -2.492049 -0.940105 0.306001 15 6 0 -1.102254 -0.995229 0.322543 16 1 0 -0.619798 -1.911793 0.641365 17 1 0 -3.059153 -1.813360 0.595625 18 8 0 -4.474000 0.404400 -0.121715 19 6 0 -5.280311 -0.703986 0.213462 20 1 0 -6.309815 -0.373281 0.103393 21 1 0 -5.094278 -1.545272 -0.460124 22 1 0 -5.108549 -1.019452 1.246371 23 1 0 -2.873034 2.254719 -0.722320 24 1 0 -0.402192 2.140430 -0.703649 25 1 0 1.425799 2.004231 0.793332 26 1 0 3.877755 1.893095 0.810880 27 1 0 5.839853 -1.182784 0.135222 28 1 0 5.879329 0.230763 -0.916513 29 1 0 5.903507 0.440276 0.832410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5928972 0.2384863 0.2229888 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 883.6598581218 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.01D-06 NBF= 489 NBsUse= 487 1.00D-06 EigRej= 7.99D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-13362/124464/Gau-5158.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 -0.000009 -0.000006 Ang= -0.01 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(RM062X) = -617.055204909 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0039 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 -0.000001790 0.000001557 -0.000001901 2 6 -0.000012765 -0.000001371 -0.000001513 3 6 -0.000001137 -0.000004377 0.000008504 4 6 0.000002127 -0.000006259 -0.000012887 5 6 -0.000016059 0.000000219 -0.000001821 6 6 0.000002688 0.000001248 0.000014212 7 6 0.000001360 0.000003023 -0.000010173 8 1 -0.000006826 0.000006029 0.000003936 9 1 -0.000002813 0.000006291 0.000003223 10 6 0.000003412 0.000001134 0.000002141 11 6 0.000003822 -0.000003994 0.000005262 12 6 0.000001554 -0.000008412 -0.000012442 13 6 0.000016179 0.000009561 0.000012949 14 6 0.000000988 0.000003542 -0.000001905 15 6 0.000000977 0.000000801 -0.000000002 16 1 -0.000002719 0.000003964 0.000000682 17 1 0.000002048 0.000004134 0.000004060 18 8 0.000004315 -0.000004264 -0.000007175 19 6 0.000009655 0.000004319 0.000001958 20 1 0.000010223 0.000003725 -0.000000112 21 1 0.000007005 0.000005634 0.000002472 22 1 0.000003352 -0.000000342 -0.000000154 23 1 0.000010815 -0.000003350 -0.000001676 24 1 0.000006779 -0.000005021 -0.000002935 25 1 -0.000001642 -0.000006277 -0.000001323 26 1 -0.000006293 -0.000006554 -0.000004413 27 1 -0.000013811 -0.000000569 0.000001345 28 1 -0.000007332 -0.000000927 -0.000000923 29 1 -0.000014114 -0.000003465 0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016179 RMS 0.000006218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009037 RMS 0.000002156 Search for a local minimum. Step number 19 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -5.30D-07 DEPred=-5.27D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.49D-03 DXMaxT set to 1.37D-01 ITU= 0 -1 0 1 -1 -1 1 1 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00031 0.00171 0.00838 0.01566 0.01710 Eigenvalues --- 0.01817 0.01871 0.02044 0.02120 0.02146 Eigenvalues --- 0.02194 0.02200 0.02208 0.02220 0.02222 Eigenvalues --- 0.02235 0.02242 0.02257 0.02262 0.02362 Eigenvalues --- 0.02593 0.03123 0.06249 0.06988 0.10195 Eigenvalues --- 0.10796 0.12789 0.13578 0.15699 0.15910 Eigenvalues --- 0.15995 0.15996 0.16000 0.16005 0.16025 Eigenvalues --- 0.16066 0.16109 0.16197 0.16473 0.16850 Eigenvalues --- 0.21423 0.21998 0.22168 0.22779 0.22973 Eigenvalues --- 0.23805 0.24102 0.24111 0.25160 0.25993 Eigenvalues --- 0.31584 0.32465 0.33992 0.34494 0.34544 Eigenvalues --- 0.34752 0.34797 0.35145 0.35375 0.35442 Eigenvalues --- 0.35558 0.35652 0.35667 0.35688 0.35748 Eigenvalues --- 0.35863 0.35995 0.39434 0.42633 0.42807 Eigenvalues --- 0.43071 0.43572 0.44686 0.45584 0.46744 Eigenvalues --- 0.46833 0.47390 0.48032 0.48926 0.49700 Eigenvalues --- 0.61432 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.24083259D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.26883 -0.02288 -0.28517 0.04309 -0.00386 Iteration 1 RMS(Cart)= 0.00004185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84404 0.00000 0.00000 0.00001 0.00000 2.84404 R2 2.06011 0.00000 0.00001 0.00000 0.00001 2.06012 R3 2.06525 0.00000 0.00000 0.00001 0.00000 2.06525 R4 2.06064 0.00000 -0.00001 0.00000 -0.00001 2.06063 R5 2.63159 0.00001 0.00001 0.00001 0.00002 2.63160 R6 2.63072 0.00000 -0.00001 -0.00001 -0.00001 2.63070 R7 2.61974 -0.00001 -0.00001 -0.00001 -0.00002 2.61972 R8 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R9 2.63702 0.00001 0.00001 0.00001 0.00002 2.63704 R10 2.04810 0.00000 0.00000 0.00000 0.00000 2.04811 R11 2.63614 -0.00001 -0.00001 -0.00001 -0.00002 2.63612 R12 2.79853 0.00000 0.00000 0.00000 0.00000 2.79853 R13 2.62058 0.00001 0.00001 0.00001 0.00002 2.62060 R14 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R15 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R16 2.64463 0.00000 0.00000 0.00000 0.00000 2.64463 R17 2.62750 0.00000 -0.00001 0.00000 0.00000 2.62750 R18 2.60747 -0.00001 -0.00001 -0.00001 -0.00001 2.60745 R19 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R20 2.63602 0.00000 0.00000 -0.00001 -0.00001 2.63601 R21 2.04559 0.00000 0.00000 0.00000 0.00001 2.04559 R22 2.62744 0.00000 0.00001 0.00001 0.00001 2.62745 R23 2.56722 -0.00001 -0.00001 -0.00001 -0.00002 2.56720 R24 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R25 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R26 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R27 2.66646 0.00000 0.00000 0.00000 0.00000 2.66645 R28 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 R29 2.06671 0.00000 0.00000 0.00000 0.00000 2.06672 R30 2.06657 0.00000 0.00001 0.00000 0.00001 2.06658 A1 1.94144 0.00000 -0.00004 0.00000 -0.00003 1.94141 A2 1.93289 0.00000 0.00001 0.00001 0.00002 1.93291 A3 1.94004 0.00000 0.00001 -0.00001 0.00000 1.94003 A4 1.87906 0.00000 0.00000 0.00000 0.00000 1.87906 A5 1.89037 0.00000 0.00000 -0.00001 -0.00001 1.89036 A6 1.87756 0.00000 0.00002 0.00000 0.00002 1.87759 A7 2.11134 0.00000 0.00001 0.00000 0.00001 2.11135 A8 2.11438 0.00000 -0.00001 0.00000 -0.00001 2.11438 A9 2.05726 0.00000 0.00000 0.00000 0.00000 2.05725 A10 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A11 2.08319 0.00000 0.00000 0.00000 -0.00001 2.08318 A12 2.08510 0.00000 0.00000 0.00000 0.00001 2.08511 A13 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A14 2.08659 0.00000 0.00001 0.00001 0.00002 2.08661 A15 2.08509 0.00000 -0.00001 -0.00001 -0.00002 2.08507 A16 2.05713 0.00000 0.00000 0.00000 0.00000 2.05714 A17 2.11231 0.00000 0.00000 -0.00002 -0.00002 2.11229 A18 2.11374 0.00000 0.00000 0.00001 0.00001 2.11375 A19 2.11144 0.00000 0.00000 0.00000 -0.00001 2.11143 A20 2.08455 0.00000 0.00000 0.00001 0.00001 2.08456 A21 2.08698 0.00000 0.00000 0.00000 0.00000 2.08697 A22 2.11455 0.00000 0.00000 0.00000 0.00001 2.11456 A23 2.08320 0.00000 0.00000 0.00000 0.00001 2.08321 A24 2.08540 0.00000 -0.00001 -0.00001 -0.00001 2.08538 A25 2.11195 0.00000 0.00002 0.00000 0.00001 2.11197 A26 2.11721 0.00000 -0.00002 0.00000 -0.00002 2.11719 A27 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 A28 2.11758 0.00000 0.00000 0.00000 0.00000 2.11758 A29 2.08410 0.00000 0.00000 0.00000 0.00001 2.08410 A30 2.08123 0.00000 0.00000 -0.00001 -0.00001 2.08122 A31 2.09722 0.00000 0.00001 0.00000 0.00001 2.09723 A32 2.11902 0.00000 0.00000 -0.00001 0.00000 2.11901 A33 2.06690 0.00000 -0.00001 0.00000 -0.00001 2.06690 A34 2.08619 0.00000 -0.00001 0.00000 -0.00001 2.08618 A35 2.02396 0.00001 0.00002 0.00001 0.00003 2.02399 A36 2.17304 -0.00001 -0.00001 0.00000 -0.00002 2.17302 A37 2.08614 0.00000 0.00001 0.00000 0.00001 2.08615 A38 2.11517 0.00000 0.00000 -0.00001 -0.00001 2.11516 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08182 A40 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A41 2.08416 0.00000 -0.00001 0.00000 -0.00001 2.08415 A42 2.07351 0.00000 0.00001 0.00001 0.00002 2.07353 A43 2.05078 0.00000 0.00001 0.00000 0.00001 2.05079 A44 1.85271 0.00000 0.00000 -0.00001 -0.00001 1.85270 A45 1.93987 0.00000 0.00000 0.00000 0.00000 1.93987 A46 1.94036 0.00000 0.00001 -0.00001 0.00000 1.94036 A47 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A48 1.90942 0.00000 0.00000 0.00001 0.00001 1.90944 A49 1.91040 0.00000 -0.00001 0.00000 -0.00001 1.91039 D1 2.67407 0.00000 0.00013 -0.00010 0.00003 2.67410 D2 -0.48963 0.00000 0.00017 -0.00013 0.00004 -0.48960 D3 -1.52015 0.00000 0.00011 -0.00009 0.00002 -1.52013 D4 1.59933 0.00000 0.00015 -0.00012 0.00003 1.59936 D5 0.56600 0.00000 0.00015 -0.00009 0.00007 0.56606 D6 -2.59771 0.00000 0.00018 -0.00011 0.00007 -2.59764 D7 3.11594 0.00000 0.00003 -0.00001 0.00002 3.11596 D8 -0.03676 0.00000 0.00002 0.00000 0.00002 -0.03673 D9 -0.00424 0.00000 0.00000 0.00002 0.00001 -0.00423 D10 3.12625 0.00000 -0.00001 0.00003 0.00002 3.12626 D11 -3.11338 0.00000 -0.00004 0.00002 -0.00002 -3.11341 D12 0.01941 0.00000 -0.00002 0.00000 -0.00002 0.01939 D13 0.00676 0.00000 -0.00001 -0.00001 -0.00002 0.00674 D14 3.13955 0.00000 0.00001 -0.00003 -0.00001 3.13954 D15 -0.00042 0.00000 0.00002 -0.00002 -0.00001 -0.00043 D16 3.11149 0.00000 0.00001 0.00000 0.00001 3.11151 D17 -3.13090 0.00000 0.00002 -0.00004 -0.00001 -3.13091 D18 -0.01899 0.00000 0.00002 -0.00001 0.00001 -0.01898 D19 0.00264 0.00000 -0.00002 0.00003 0.00001 0.00265 D20 3.14123 0.00000 -0.00002 0.00001 -0.00001 3.14122 D21 -3.10930 0.00000 -0.00001 0.00000 -0.00002 -3.10931 D22 0.02929 0.00000 -0.00001 -0.00002 -0.00003 0.02926 D23 -0.00013 0.00000 0.00001 -0.00002 -0.00001 -0.00015 D24 -3.11912 0.00000 0.00001 0.00000 0.00001 -3.11911 D25 -3.13872 0.00000 0.00001 -0.00001 0.00000 -3.13872 D26 0.02548 0.00000 0.00001 0.00002 0.00002 0.02550 D27 0.67809 0.00000 0.00001 0.00001 0.00002 0.67812 D28 -2.46294 0.00000 -0.00001 0.00004 0.00004 -2.46290 D29 -2.46660 0.00000 0.00001 0.00000 0.00001 -2.46659 D30 0.67555 0.00000 0.00000 0.00003 0.00002 0.67557 D31 -0.00467 0.00000 0.00000 0.00001 0.00002 -0.00465 D32 -3.13745 0.00000 -0.00002 0.00003 0.00001 -3.13744 D33 3.11428 0.00000 0.00001 -0.00001 0.00000 3.11428 D34 -0.01850 0.00000 -0.00001 0.00001 -0.00001 -0.01850 D35 3.14146 0.00000 -0.00002 0.00001 -0.00001 3.14144 D36 0.02543 0.00000 -0.00002 0.00000 -0.00002 0.02542 D37 -0.00068 0.00000 0.00000 -0.00002 -0.00003 -0.00070 D38 -3.11670 0.00000 0.00000 -0.00003 -0.00003 -3.11673 D39 -3.14093 0.00000 0.00000 0.00002 0.00002 -3.14091 D40 0.02704 0.00000 0.00001 0.00000 0.00001 0.02705 D41 0.00120 0.00000 -0.00001 0.00005 0.00004 0.00124 D42 -3.11401 0.00000 -0.00001 0.00003 0.00002 -3.11399 D43 -0.00020 0.00000 0.00001 -0.00001 0.00000 -0.00020 D44 -3.13072 0.00000 0.00001 0.00001 0.00002 -3.13070 D45 3.11586 0.00000 0.00001 0.00000 0.00001 3.11587 D46 -0.01465 0.00000 0.00001 0.00001 0.00002 -0.01463 D47 0.00059 0.00000 0.00000 0.00001 0.00001 0.00060 D48 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D49 3.13143 0.00000 0.00000 0.00000 0.00000 3.13143 D50 -0.00981 0.00000 0.00000 -0.00001 -0.00001 -0.00982 D51 -0.00008 0.00000 -0.00002 0.00001 0.00000 -0.00008 D52 3.13038 0.00000 0.00000 -0.00003 -0.00003 3.13035 D53 3.14113 0.00000 -0.00001 0.00002 0.00001 3.14114 D54 -0.01159 0.00000 0.00000 -0.00002 -0.00002 -0.01161 D55 3.12738 0.00000 -0.00003 -0.00002 -0.00006 3.12732 D56 -0.01384 0.00000 -0.00004 -0.00003 -0.00007 -0.01391 D57 -0.00084 0.00000 0.00002 -0.00004 -0.00002 -0.00086 D58 3.11453 0.00000 0.00002 -0.00002 -0.00001 3.11453 D59 -3.13152 0.00000 0.00001 0.00000 0.00001 -3.13151 D60 -0.01614 0.00000 0.00000 0.00002 0.00002 -0.01613 D61 -3.13416 0.00000 0.00004 0.00002 0.00006 -3.13410 D62 -1.05870 0.00000 0.00004 0.00002 0.00005 -1.05864 D63 1.07406 0.00000 0.00003 0.00001 0.00005 1.07411 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-1.496952D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.505 -DE/DX = 0.0 ! ! R2 R(1,27) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3926 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3921 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3863 -DE/DX = 0.0 ! ! R8 R(3,26) 1.0847 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R10 R(4,25) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,6) 1.395 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4809 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3868 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0846 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3995 -DE/DX = 0.0 ! ! R17 R(10,15) 1.3904 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3798 -DE/DX = 0.0 ! ! R19 R(11,24) 1.0837 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3949 -DE/DX = 0.0 ! ! R21 R(12,23) 1.0825 -DE/DX = 0.0 ! ! R22 R(13,14) 1.3904 -DE/DX = 0.0 ! ! R23 R(13,18) 1.3585 -DE/DX = 0.0 ! ! R24 R(14,15) 1.391 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0808 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0837 -DE/DX = 0.0 ! ! R27 R(18,19) 1.411 -DE/DX = 0.0 ! ! R28 R(19,20) 1.0869 -DE/DX = 0.0 ! ! R29 R(19,21) 1.0937 -DE/DX = 0.0 ! ! R30 R(19,22) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,27) 111.2365 -DE/DX = 0.0 ! ! A2 A(2,1,28) 110.7464 -DE/DX = 0.0 ! ! A3 A(2,1,29) 111.156 -DE/DX = 0.0 ! ! A4 A(27,1,28) 107.6624 -DE/DX = 0.0 ! ! A5 A(27,1,29) 108.3104 -DE/DX = 0.0 ! ! A6 A(28,1,29) 107.5764 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9709 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.1453 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.8723 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1715 -DE/DX = 0.0 ! ! A11 A(2,3,26) 119.3578 -DE/DX = 0.0 ! ! A12 A(4,3,26) 119.4677 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.9587 -DE/DX = 0.0 ! ! A14 A(3,4,25) 119.553 -DE/DX = 0.0 ! ! A15 A(5,4,25) 119.4666 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.865 -DE/DX = 0.0 ! ! A17 A(4,5,10) 121.0264 -DE/DX = 0.0 ! ! A18 A(6,5,10) 121.1084 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.9765 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.4361 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.5749 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.155 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.3586 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4845 -DE/DX = 0.0 ! ! A25 A(5,10,11) 121.0061 -DE/DX = 0.0 ! ! A26 A(5,10,15) 121.3071 -DE/DX = 0.0 ! ! A27 A(11,10,15) 117.6868 -DE/DX = 0.0 ! ! A28 A(10,11,12) 121.3283 -DE/DX = 0.0 ! ! A29 A(10,11,24) 119.41 -DE/DX = 0.0 ! ! A30 A(12,11,24) 119.2457 -DE/DX = 0.0 ! ! A31 A(11,12,13) 120.1616 -DE/DX = 0.0 ! ! A32 A(11,12,23) 121.4107 -DE/DX = 0.0 ! ! A33 A(13,12,23) 118.4248 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.5299 -DE/DX = 0.0 ! ! A35 A(12,13,18) 115.9642 -DE/DX = 0.0 ! ! A36 A(14,13,18) 124.5059 -DE/DX = 0.0 ! ! A37 A(13,14,15) 119.5273 -DE/DX = 0.0 ! ! A38 A(13,14,17) 121.1906 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.2792 -DE/DX = 0.0 ! ! A40 A(10,15,14) 121.7661 -DE/DX = 0.0 ! ! A41 A(10,15,16) 119.4134 -DE/DX = 0.0 ! ! A42 A(14,15,16) 118.8036 -DE/DX = 0.0 ! ! A43 A(13,18,19) 117.5012 -DE/DX = 0.0 ! ! A44 A(18,19,20) 106.1527 -DE/DX = 0.0 ! ! A45 A(18,19,21) 111.1461 -DE/DX = 0.0 ! ! A46 A(18,19,22) 111.1744 -DE/DX = 0.0 ! ! A47 A(20,19,21) 109.4387 -DE/DX = 0.0 ! ! A48 A(20,19,22) 109.4018 -DE/DX = 0.0 ! ! A49 A(21,19,22) 109.4578 -DE/DX = 0.0 ! ! D1 D(27,1,2,3) 153.213 -DE/DX = 0.0 ! ! D2 D(27,1,2,7) -28.054 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -87.0984 -DE/DX = 0.0 ! ! D4 D(28,1,2,7) 91.6346 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 32.4292 -DE/DX = 0.0 ! ! D6 D(29,1,2,7) -148.8377 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.5302 -DE/DX = 0.0 ! ! D8 D(1,2,3,26) -2.106 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.2432 -DE/DX = 0.0 ! ! D10 D(7,2,3,26) 179.1207 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -178.3838 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 1.1121 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.3874 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.8832 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0242 -DE/DX = 0.0 ! ! D16 D(2,3,4,25) 178.2753 -DE/DX = 0.0 ! ! D17 D(26,3,4,5) -179.3874 -DE/DX = 0.0 ! ! D18 D(26,3,4,25) -1.0878 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.1513 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.9792 -DE/DX = 0.0 ! ! D21 D(25,4,5,6) -178.1497 -DE/DX = 0.0 ! ! D22 D(25,4,5,10) 1.6782 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0077 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -178.7124 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.8354 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 1.4599 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 38.8518 -DE/DX = 0.0 ! ! D28 D(4,5,10,15) -141.1161 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) -141.3259 -DE/DX = 0.0 ! ! D30 D(6,5,10,15) 38.7062 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.2675 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.7628 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 178.4354 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -1.0599 -DE/DX = 0.0 ! ! D35 D(5,10,11,12) 179.9922 -DE/DX = 0.0 ! ! D36 D(5,10,11,24) 1.4573 -DE/DX = 0.0 ! ! D37 D(15,10,11,12) -0.0387 -DE/DX = 0.0 ! ! D38 D(15,10,11,24) -178.5737 -DE/DX = 0.0 ! ! D39 D(5,10,15,14) -179.9622 -DE/DX = 0.0 ! ! D40 D(5,10,15,16) 1.5491 -DE/DX = 0.0 ! ! D41 D(11,10,15,14) 0.0689 -DE/DX = 0.0 ! ! D42 D(11,10,15,16) -178.4199 -DE/DX = 0.0 ! ! D43 D(10,11,12,13) -0.0117 -DE/DX = 0.0 ! ! D44 D(10,11,12,23) -179.3769 -DE/DX = 0.0 ! ! D45 D(24,11,12,13) 178.5256 -DE/DX = 0.0 ! ! D46 D(24,11,12,23) -0.8396 -DE/DX = 0.0 ! ! D47 D(11,12,13,14) 0.0338 -DE/DX = 0.0 ! ! D48 D(11,12,13,18) -179.9461 -DE/DX = 0.0 ! ! D49 D(23,12,13,14) 179.4177 -DE/DX = 0.0 ! ! D50 D(23,12,13,18) -0.5622 -DE/DX = 0.0 ! ! D51 D(12,13,14,15) -0.0046 -DE/DX = 0.0 ! ! D52 D(12,13,14,17) 179.3578 -DE/DX = 0.0 ! ! D53 D(18,13,14,15) 179.9735 -DE/DX = 0.0 ! ! D54 D(18,13,14,17) -0.6641 -DE/DX = 0.0 ! ! D55 D(12,13,18,19) 179.1857 -DE/DX = 0.0 ! ! D56 D(14,13,18,19) -0.7932 -DE/DX = 0.0 ! ! D57 D(13,14,15,10) -0.048 -DE/DX = 0.0 ! ! D58 D(13,14,15,16) 178.4496 -DE/DX = 0.0 ! ! D59 D(17,14,15,10) -179.4227 -DE/DX = 0.0 ! ! D60 D(17,14,15,16) -0.925 -DE/DX = 0.0 ! ! D61 D(13,18,19,20) -179.5743 -DE/DX = 0.0 ! ! D62 D(13,18,19,21) -60.6588 -DE/DX = 0.0 ! ! D63 D(13,18,19,22) 61.5394 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008814 0.010079 0.001978 2 6 0 -0.001826 0.005185 1.506956 3 6 0 1.195515 -0.001472 2.218008 4 6 0 1.207117 0.024428 3.604022 5 6 0 0.016689 0.058556 4.331349 6 6 0 -1.182710 0.062470 3.619021 7 6 0 -1.189528 0.033504 2.232589 8 1 0 -2.136104 0.041189 1.703125 9 1 0 -2.121988 0.109873 4.157705 10 6 0 0.027325 0.085793 5.811979 11 6 0 0.979534 0.834947 6.512411 12 6 0 0.995472 0.865210 7.891798 13 6 0 0.051221 0.141065 8.619676 14 6 0 -0.904275 -0.610899 7.945336 15 6 0 -0.904992 -0.630255 6.554484 16 1 0 -1.638978 -1.240377 6.041145 17 1 0 -1.641909 -1.190146 8.482396 18 8 0 0.144682 0.232657 9.971875 19 6 0 -0.805576 -0.473063 10.739970 20 1 0 -0.566904 -0.266930 11.780117 21 1 0 -1.821099 -0.129021 10.524482 22 1 0 -0.739417 -1.549451 10.558496 23 1 0 1.725160 1.452102 8.434818 24 1 0 1.704903 1.422150 5.961528 25 1 0 2.153330 -0.009866 4.131421 26 1 0 2.135027 -0.037882 1.677112 27 1 0 -0.919387 -0.443291 -0.390150 28 1 0 0.044836 1.031847 -0.382090 29 1 0 0.845719 -0.537091 -0.397325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505002 0.000000 3 C 2.522168 1.392575 0.000000 4 C 3.801764 2.420661 1.386304 0.000000 5 C 4.329717 2.824958 2.420629 1.395453 0.000000 6 C 3.803127 2.420452 2.760957 2.390177 1.394986 7 C 2.523937 1.392114 2.385345 2.761308 2.420822 8 H 2.724010 2.143577 3.371441 3.845884 3.397408 9 H 4.663210 3.395956 3.844561 3.375916 2.146328 10 C 5.810607 4.305877 3.780068 2.504147 1.480919 11 C 6.636488 5.167799 4.380427 3.027781 2.507366 12 C 7.999318 6.519237 5.743087 4.374555 3.779617 13 C 8.618902 7.114216 6.504697 5.148445 4.289260 14 C 8.017755 6.530445 6.130481 4.869150 3.789096 15 C 6.644433 5.166918 4.859272 3.687119 2.503255 16 H 6.379076 4.979012 4.917887 3.954689 2.711432 17 H 8.719232 7.264671 6.979002 5.778466 4.641271 18 O 9.973562 8.469243 7.828252 6.459232 5.644664 19 C 10.778344 9.280263 8.766447 7.431028 6.482990 20 H 11.794606 10.292288 9.726793 8.371414 7.478681 21 H 10.678334 9.200193 8.838198 7.555555 6.462782 22 H 10.696073 9.213648 8.700801 7.391265 6.475704 23 H 8.729197 7.285007 6.406413 5.063912 4.658251 24 H 6.359796 4.976337 4.037340 2.785543 2.714211 25 H 4.661283 3.395989 2.139773 1.083810 2.147065 26 H 2.721108 2.144050 1.084701 2.139598 3.397297 27 H 1.090161 2.154544 3.386813 4.549087 4.839488 28 H 1.092885 2.150513 3.025280 4.272573 4.812961 29 H 1.090443 2.153760 2.692437 4.056685 4.837607 6 7 8 9 10 6 C 0.000000 7 C 1.386751 0.000000 8 H 2.140110 1.084619 0.000000 9 H 1.083822 2.140417 2.455582 0.000000 10 C 2.504755 3.780939 4.643824 2.712333 0.000000 11 C 3.693742 4.864567 5.785022 3.961036 1.399478 12 C 4.862663 6.123121 6.984659 4.922656 2.422900 13 C 5.151244 6.507373 7.254864 4.963164 2.808342 14 C 4.387249 5.756049 6.395922 4.043326 2.429911 15 C 3.028852 4.381816 5.049967 2.788085 1.390415 16 H 2.787880 4.041024 4.550601 2.367239 2.141917 17 H 5.043047 6.384516 6.907889 4.541308 3.397865 18 O 6.492280 7.855974 8.579679 6.241590 4.164142 19 C 7.151009 8.531093 9.148734 6.737875 5.029029 20 H 8.190922 9.572523 10.203093 7.788545 6.008010 21 H 6.937551 8.317499 8.828621 6.378358 5.066606 22 H 7.138005 8.486994 9.104860 6.755367 5.078517 23 H 5.794712 6.998248 7.887695 5.907268 3.410092 24 H 3.959088 4.920473 5.898677 4.429553 2.149996 25 H 3.375937 3.844755 4.929348 4.277075 2.711702 26 H 3.845577 3.371397 4.271943 4.929234 4.642718 27 H 4.049517 2.679379 2.469195 4.736584 6.296237 28 H 4.295981 3.058904 3.175850 5.114186 6.265926 29 H 4.539277 3.374057 3.692908 5.474865 6.293903 11 12 13 14 15 11 C 0.000000 12 C 1.379811 0.000000 13 C 2.404954 1.394920 0.000000 14 C 2.773532 2.406408 1.390380 0.000000 15 C 2.387472 2.763437 2.402976 1.390986 0.000000 16 H 3.374265 3.846913 3.378457 2.135878 1.083744 17 H 3.854063 3.395448 2.158160 1.080770 2.138543 18 O 3.609380 2.334671 1.358517 2.432850 3.677634 19 C 4.771767 3.625856 2.367889 2.799771 4.189616 20 H 5.599494 4.340712 3.246063 3.864929 5.249147 21 H 4.986933 3.981532 2.684551 2.779347 4.105042 22 H 5.001095 3.993958 2.691092 2.781486 4.111502 23 H 2.152322 1.082477 2.134260 3.377794 3.845720 24 H 1.083715 2.130591 3.382542 3.857018 3.372761 25 H 2.785789 4.030736 4.958435 4.925052 3.950880 26 H 5.047485 6.382514 7.250756 6.989730 5.777662 27 H 7.272217 8.600554 9.080777 8.337185 6.947166 28 H 6.960357 8.329988 9.045735 8.540811 7.195889 29 H 7.045910 8.408237 9.077303 8.524548 7.169472 16 17 18 19 20 16 H 0.000000 17 H 2.441769 0.000000 18 O 4.560912 2.726688 0.000000 19 C 4.833454 2.512031 1.411028 0.000000 20 H 5.918846 3.589279 2.006410 1.086905 0.000000 21 H 4.622617 2.308292 2.073761 1.093657 1.780068 22 H 4.616405 2.292114 2.074045 1.093582 1.779600 23 H 4.929152 4.280291 2.519425 3.927418 4.404503 24 H 4.275153 4.937612 4.464534 5.720825 6.470709 25 H 4.420724 5.893037 6.180970 7.255522 8.122088 26 H 5.893547 7.867963 8.534504 9.537920 10.460573 27 H 6.520331 8.933191 10.438425 11.130742 12.176648 28 H 7.018275 9.293087 10.385243 11.255584 12.246646 29 H 6.937019 9.244686 10.421338 11.259228 12.262079 21 22 23 24 25 21 H 0.000000 22 H 1.785725 0.000000 23 H 4.409377 4.426451 0.000000 24 H 5.971547 5.994766 2.473554 0.000000 25 H 7.528713 7.214264 4.565075 2.366654 0.000000 26 H 9.692017 9.456545 6.932145 4.546748 2.454536 27 H 10.956325 11.005855 9.405648 7.121136 5.483981 28 H 11.125765 11.268300 8.985431 6.568839 5.089469 29 H 11.250081 11.116094 9.095991 6.709087 4.743137 26 27 28 29 26 H 0.000000 27 H 3.710441 0.000000 28 H 3.123065 1.762334 0.000000 29 H 2.492954 1.767611 1.761593 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] Deg. of freedom 81 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 5.482576 -0.158816 0.024343 2 6 0 3.978662 -0.102254 0.032838 3 6 0 3.306967 1.042976 0.453006 4 6 0 1.922432 1.110401 0.434073 5 6 0 1.157123 0.030539 -0.008067 6 6 0 1.829996 -1.117611 -0.426372 7 6 0 3.215070 -1.181621 -0.402912 8 1 0 3.713466 -2.085041 -0.737323 9 1 0 1.261546 -1.963795 -0.794485 10 6 0 -0.321989 0.100769 -0.028494 11 6 0 -0.982798 1.276410 -0.402309 12 6 0 -2.360521 1.349180 -0.423847 13 6 0 -3.126645 0.238692 -0.069343 14 6 0 -2.492049 -0.940105 0.306001 15 6 0 -1.102254 -0.995229 0.322543 16 1 0 -0.619798 -1.911793 0.641365 17 1 0 -3.059153 -1.813360 0.595625 18 8 0 -4.474000 0.404400 -0.121715 19 6 0 -5.280311 -0.703986 0.213462 20 1 0 -6.309815 -0.373281 0.103393 21 1 0 -5.094278 -1.545272 -0.460124 22 1 0 -5.108549 -1.019452 1.246371 23 1 0 -2.873034 2.254719 -0.722320 24 1 0 -0.402192 2.140430 -0.703649 25 1 0 1.425799 2.004231 0.793332 26 1 0 3.877755 1.893095 0.810880 27 1 0 5.839853 -1.182784 0.135222 28 1 0 5.879329 0.230763 -0.916513 29 1 0 5.903507 0.440276 0.832410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5928972 0.2384863 0.2229888 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.65618 -10.60308 -10.59169 -10.54728 -10.54678 Alpha occ. eigenvalues -- -10.54503 -10.54373 -10.54262 -10.54129 -10.53831 Alpha occ. eigenvalues -- -10.53823 -10.53721 -10.53653 -10.53641 -10.53160 Alpha occ. eigenvalues -- -1.19673 -0.97719 -0.95581 -0.88938 -0.85402 Alpha occ. eigenvalues -- -0.84477 -0.83985 -0.80077 -0.76352 -0.70881 Alpha occ. eigenvalues -- -0.68708 -0.67980 -0.65206 -0.61868 -0.58518 Alpha occ. eigenvalues -- -0.56576 -0.55389 -0.53648 -0.53060 -0.51391 Alpha occ. eigenvalues -- -0.50593 -0.49321 -0.49036 -0.48442 -0.48208 Alpha occ. eigenvalues -- -0.45750 -0.44745 -0.44187 -0.43152 -0.42439 Alpha occ. eigenvalues -- -0.40095 -0.39687 -0.39273 -0.38623 -0.31279 Alpha occ. eigenvalues -- -0.30887 -0.30593 -0.25840 Alpha virt. eigenvalues -- 0.00244 0.00910 0.01507 0.01595 0.01957 Alpha virt. eigenvalues -- 0.02346 0.02759 0.03329 0.04271 0.04377 Alpha virt. eigenvalues -- 0.04661 0.04887 0.05763 0.06091 0.06213 Alpha virt. eigenvalues -- 0.06477 0.06684 0.07410 0.08381 0.09285 Alpha virt. eigenvalues -- 0.09681 0.09725 0.10817 0.11458 0.12004 Alpha virt. eigenvalues -- 0.12176 0.12406 0.12792 0.13267 0.14118 Alpha virt. eigenvalues -- 0.14723 0.14891 0.15777 0.15935 0.16349 Alpha virt. eigenvalues -- 0.17150 0.17730 0.17927 0.18224 0.18710 Alpha virt. eigenvalues -- 0.19244 0.19734 0.20148 0.20704 0.21004 Alpha virt. eigenvalues -- 0.21221 0.21736 0.21774 0.21915 0.22536 Alpha virt. eigenvalues -- 0.22791 0.22910 0.23426 0.23713 0.24027 Alpha virt. eigenvalues -- 0.24244 0.24991 0.25268 0.25603 0.26091 Alpha virt. eigenvalues -- 0.26239 0.26542 0.27013 0.27520 0.27849 Alpha virt. eigenvalues -- 0.28149 0.28654 0.28867 0.29369 0.29825 Alpha virt. eigenvalues -- 0.30121 0.31150 0.31439 0.31726 0.32346 Alpha virt. eigenvalues -- 0.32940 0.33366 0.33994 0.35173 0.35452 Alpha virt. eigenvalues -- 0.35572 0.36682 0.38689 0.39449 0.40104 Alpha virt. eigenvalues -- 0.40850 0.41619 0.43374 0.43834 0.44751 Alpha virt. eigenvalues -- 0.46419 0.47613 0.49224 0.49564 0.52260 Alpha virt. eigenvalues -- 0.53010 0.54202 0.54639 0.55056 0.55265 Alpha virt. eigenvalues -- 0.56252 0.56706 0.57084 0.57329 0.57911 Alpha virt. eigenvalues -- 0.58235 0.58675 0.59153 0.60374 0.60880 Alpha virt. eigenvalues -- 0.61083 0.61736 0.62214 0.63467 0.63809 Alpha virt. eigenvalues -- 0.64301 0.64925 0.65625 0.66016 0.67037 Alpha virt. eigenvalues -- 0.67235 0.67802 0.68456 0.68628 0.69300 Alpha virt. eigenvalues -- 0.69857 0.70355 0.70992 0.71374 0.71993 Alpha virt. eigenvalues -- 0.72455 0.72947 0.73920 0.74552 0.75590 Alpha virt. eigenvalues -- 0.75830 0.76271 0.76504 0.77449 0.78249 Alpha virt. eigenvalues -- 0.78655 0.79141 0.79513 0.80978 0.81124 Alpha virt. eigenvalues -- 0.82026 0.83126 0.83634 0.84579 0.85794 Alpha virt. eigenvalues -- 0.85945 0.86556 0.87031 0.87734 0.87807 Alpha virt. eigenvalues -- 0.88734 0.88886 0.89815 0.89964 0.90423 Alpha virt. eigenvalues -- 0.92302 0.92488 0.93565 0.94580 0.94953 Alpha virt. eigenvalues -- 0.96280 0.97322 0.98129 0.98583 0.98944 Alpha virt. eigenvalues -- 1.01086 1.02101 1.03854 1.04952 1.06707 Alpha virt. eigenvalues -- 1.07872 1.09067 1.09471 1.10112 1.11992 Alpha virt. eigenvalues -- 1.13504 1.14246 1.15651 1.17159 1.18620 Alpha virt. eigenvalues -- 1.19535 1.20965 1.21568 1.22734 1.23587 Alpha virt. eigenvalues -- 1.23736 1.24361 1.26310 1.26554 1.27275 Alpha virt. eigenvalues -- 1.29040 1.30637 1.32007 1.32733 1.34102 Alpha virt. eigenvalues -- 1.36295 1.37590 1.38585 1.39150 1.40889 Alpha virt. eigenvalues -- 1.41289 1.41608 1.42664 1.43032 1.43705 Alpha virt. eigenvalues -- 1.45609 1.45954 1.46586 1.47681 1.47765 Alpha virt. eigenvalues -- 1.49166 1.49921 1.50910 1.53517 1.56074 Alpha virt. eigenvalues -- 1.57652 1.59316 1.60623 1.62583 1.65307 Alpha virt. eigenvalues -- 1.65962 1.67628 1.68730 1.69697 1.71841 Alpha virt. eigenvalues -- 1.71927 1.74022 1.76148 1.77808 1.80789 Alpha virt. eigenvalues -- 1.81581 1.82220 1.82888 1.83081 1.85279 Alpha virt. eigenvalues -- 1.85903 1.87981 1.90073 1.90790 1.92514 Alpha virt. eigenvalues -- 1.93793 1.96422 1.97208 1.99557 1.99853 Alpha virt. eigenvalues -- 2.03143 2.04172 2.05270 2.07820 2.15740 Alpha virt. eigenvalues -- 2.21421 2.21480 2.23717 2.26017 2.26806 Alpha virt. eigenvalues -- 2.28296 2.29461 2.32627 2.33055 2.33656 Alpha virt. eigenvalues -- 2.36480 2.39168 2.39745 2.40377 2.41127 Alpha virt. eigenvalues -- 2.41659 2.44757 2.48961 2.50856 2.53341 Alpha virt. eigenvalues -- 2.56309 2.57803 2.62605 2.66366 2.66612 Alpha virt. eigenvalues -- 2.67085 2.67851 2.71237 2.74429 2.74779 Alpha virt. eigenvalues -- 2.75539 2.77681 2.78436 2.78806 2.79291 Alpha virt. eigenvalues -- 2.79928 2.82190 2.84310 2.85150 2.86660 Alpha virt. eigenvalues -- 2.88395 2.92537 2.94726 2.95277 2.95654 Alpha virt. eigenvalues -- 2.96432 2.98456 2.99800 3.00111 3.01805 Alpha virt. eigenvalues -- 3.06101 3.07352 3.08035 3.09437 3.10683 Alpha virt. eigenvalues -- 3.13173 3.14016 3.14979 3.16021 3.17643 Alpha virt. eigenvalues -- 3.18736 3.19845 3.20234 3.20961 3.21269 Alpha virt. eigenvalues -- 3.24788 3.25431 3.26677 3.28221 3.30698 Alpha virt. eigenvalues -- 3.31208 3.31305 3.32924 3.33139 3.34896 Alpha virt. eigenvalues -- 3.35389 3.36564 3.37113 3.38824 3.39885 Alpha virt. eigenvalues -- 3.40455 3.41628 3.42223 3.42930 3.45528 Alpha virt. eigenvalues -- 3.46832 3.47367 3.50231 3.51132 3.53126 Alpha virt. eigenvalues -- 3.53473 3.54953 3.55951 3.56413 3.57038 Alpha virt. eigenvalues -- 3.58340 3.59260 3.59803 3.60825 3.61569 Alpha virt. eigenvalues -- 3.62121 3.63478 3.64808 3.65303 3.66406 Alpha virt. eigenvalues -- 3.66745 3.67916 3.69510 3.70708 3.72279 Alpha virt. eigenvalues -- 3.73533 3.74204 3.75364 3.78202 3.79786 Alpha virt. eigenvalues -- 3.80260 3.83795 3.84072 3.84958 3.85954 Alpha virt. eigenvalues -- 3.87190 3.88374 3.89932 3.92019 3.93066 Alpha virt. eigenvalues -- 3.95002 3.97441 3.99258 4.00201 4.01233 Alpha virt. eigenvalues -- 4.02985 4.04959 4.08202 4.09126 4.11948 Alpha virt. eigenvalues -- 4.14319 4.16116 4.17296 4.18467 4.19465 Alpha virt. eigenvalues -- 4.20314 4.27675 4.28046 4.33194 4.39549 Alpha virt. eigenvalues -- 4.54266 4.55324 4.56576 4.68678 4.72523 Alpha virt. eigenvalues -- 4.82131 4.83210 4.84221 5.12452 5.17037 Alpha virt. eigenvalues -- 5.29468 5.32552 5.62176 6.00570 6.99356 Alpha virt. eigenvalues -- 7.03706 7.08436 7.42855 7.50328 23.74260 Alpha virt. eigenvalues -- 23.86517 24.01895 24.07416 24.09058 24.11494 Alpha virt. eigenvalues -- 24.13587 24.17580 24.19834 24.23306 24.25327 Alpha virt. eigenvalues -- 24.26790 24.29925 24.35978 50.16476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.906400 -0.598576 0.096237 -0.043900 -0.042727 -0.016782 2 C -0.598576 6.175572 0.056876 0.150976 -0.602635 0.440658 3 C 0.096237 0.056876 8.284952 -2.045912 -0.091294 -0.276351 4 C -0.043900 0.150976 -2.045912 11.017127 -0.170387 -2.920802 5 C -0.042727 -0.602635 -0.091294 -0.170387 7.117409 -0.491484 6 C -0.016782 0.440658 -0.276351 -2.920802 -0.491484 11.502917 7 C 0.104958 0.004165 -0.098873 -0.148241 0.065238 -2.080226 8 H -0.004264 -0.011710 0.008017 -0.009257 0.019286 0.040594 9 H -0.000735 -0.009254 -0.004431 0.009450 0.010515 0.314829 10 C 0.015777 -0.108169 0.173933 -0.016227 -0.742606 -0.230367 11 C -0.003037 0.106494 0.171579 -0.492249 0.293271 0.783686 12 C -0.003674 0.019689 -0.057102 0.286789 -0.196591 -0.073894 13 C 0.001212 -0.000571 0.011479 -0.046758 0.046958 0.025562 14 C 0.001607 0.059763 -0.166179 0.247858 0.204021 0.010086 15 C -0.000372 -0.153355 0.025688 0.295347 -0.279923 -0.603901 16 H -0.000146 0.002033 -0.001328 -0.019809 -0.010612 0.058849 17 H -0.000004 -0.000091 -0.000007 0.000874 0.000272 -0.002149 18 O 0.000003 0.000099 -0.000150 -0.001740 0.010952 -0.000888 19 C 0.000013 0.000263 -0.000499 -0.000119 0.005745 -0.000215 20 H 0.000000 0.000000 0.000000 -0.000003 -0.000031 -0.000001 21 H 0.000000 -0.000002 0.000004 -0.000314 -0.000730 0.000825 22 H 0.000000 -0.000001 0.000001 0.000392 0.000257 -0.000663 23 H -0.000001 0.000027 -0.000310 -0.001201 0.003743 0.000954 24 H -0.000290 -0.000158 -0.000274 0.054410 -0.025097 -0.025915 25 H 0.000157 0.001119 -0.001911 0.341722 -0.009014 0.006959 26 H -0.003770 -0.010670 0.306081 0.032673 0.018059 -0.011637 27 H 0.450466 -0.152584 -0.097365 0.011558 0.005474 0.033931 28 H 0.346190 0.077847 -0.036398 -0.010471 0.002330 0.003168 29 H 0.468899 -0.165742 0.133599 0.023476 -0.000086 -0.002544 7 8 9 10 11 12 1 C 0.104958 -0.004264 -0.000735 0.015777 -0.003037 -0.003674 2 C 0.004165 -0.011710 -0.009254 -0.108169 0.106494 0.019689 3 C -0.098873 0.008017 -0.004431 0.173933 0.171579 -0.057102 4 C -0.148241 -0.009257 0.009450 -0.016227 -0.492249 0.286789 5 C 0.065238 0.019286 0.010515 -0.742606 0.293271 -0.196591 6 C -2.080226 0.040594 0.314829 -0.230367 0.783686 -0.073894 7 C 8.114225 0.298916 0.007068 0.109658 -0.139345 -0.059973 8 H 0.298916 0.538355 -0.004789 0.000034 0.000921 0.000094 9 H 0.007068 -0.004789 0.529753 -0.010810 -0.026139 -0.000040 10 C 0.109658 0.000034 -0.010810 7.432232 -0.616534 -0.022175 11 C -0.139345 0.000921 -0.026139 -0.616534 9.283490 -0.733106 12 C -0.059973 0.000094 -0.000040 -0.022175 -0.733106 9.170851 13 C 0.019588 -0.000067 -0.000342 -0.898771 0.138103 0.216565 14 C -0.087841 -0.000059 -0.002817 -1.035343 -0.608277 -1.697066 15 C 0.362571 -0.002330 0.057298 1.156658 -2.339497 -0.111360 16 H -0.008675 0.000048 0.000611 0.007103 0.021478 -0.017265 17 H -0.000089 0.000000 0.000045 0.036915 0.001636 -0.012444 18 O -0.000046 0.000000 0.000001 -0.056581 0.034474 -0.742599 19 C -0.000045 0.000000 -0.000041 -0.035756 0.061271 0.053957 20 H -0.000001 0.000000 0.000000 0.000991 -0.001467 -0.001461 21 H 0.000009 0.000000 0.000000 0.004397 -0.000385 0.003476 22 H -0.000002 0.000000 0.000000 -0.003892 -0.007865 0.008547 23 H -0.000090 0.000000 0.000000 -0.001135 -0.033133 0.330890 24 H 0.000471 0.000001 0.000103 0.014229 0.339502 -0.004387 25 H -0.006864 0.000079 -0.000400 -0.014953 0.045377 0.000508 26 H 0.011934 -0.000325 0.000078 -0.000911 -0.001718 -0.000075 27 H 0.115869 0.002036 -0.000019 -0.000172 -0.000034 0.000025 28 H -0.022704 0.000498 0.000010 -0.000949 0.000068 -0.000031 29 H -0.091593 0.000043 0.000013 0.000326 -0.000105 0.000015 13 14 15 16 17 18 1 C 0.001212 0.001607 -0.000372 -0.000146 -0.000004 0.000003 2 C -0.000571 0.059763 -0.153355 0.002033 -0.000091 0.000099 3 C 0.011479 -0.166179 0.025688 -0.001328 -0.000007 -0.000150 4 C -0.046758 0.247858 0.295347 -0.019809 0.000874 -0.001740 5 C 0.046958 0.204021 -0.279923 -0.010612 0.000272 0.010952 6 C 0.025562 0.010086 -0.603901 0.058849 -0.002149 -0.000888 7 C 0.019588 -0.087841 0.362571 -0.008675 -0.000089 -0.000046 8 H -0.000067 -0.000059 -0.002330 0.000048 0.000000 0.000000 9 H -0.000342 -0.002817 0.057298 0.000611 0.000045 0.000001 10 C -0.898771 -1.035343 1.156658 0.007103 0.036915 -0.056581 11 C 0.138103 -0.608277 -2.339497 0.021478 0.001636 0.034474 12 C 0.216565 -1.697066 -0.111360 -0.017265 -0.012444 -0.742599 13 C 6.399704 0.483964 -0.673791 -0.015769 -0.072210 0.421250 14 C 0.483964 8.239848 -0.218664 -0.040081 0.399585 0.240665 15 C -0.673791 -0.218664 8.976540 0.369873 -0.000233 -0.036217 16 H -0.015769 -0.040081 0.369873 0.527849 -0.004722 -0.000376 17 H -0.072210 0.399585 -0.000233 -0.004722 0.541432 -0.006392 18 O 0.421250 0.240665 -0.036217 -0.000376 -0.006392 8.389445 19 C -0.025868 -0.145591 -0.120423 0.000110 -0.002675 0.166189 20 H 0.013532 0.009869 0.004268 -0.000002 0.000448 -0.059167 21 H -0.031174 -0.000864 0.020286 0.000083 -0.002384 -0.034855 22 H -0.024082 0.022407 -0.002151 0.000001 -0.001932 -0.036206 23 H 0.027561 0.036967 -0.014322 0.000080 -0.000263 0.004994 24 H -0.009167 -0.011274 0.012872 -0.000430 0.000089 -0.000472 25 H 0.001550 -0.005104 -0.014873 0.000093 0.000001 0.000007 26 H -0.000065 0.000154 0.000338 0.000001 0.000000 0.000000 27 H -0.000004 0.000025 0.000318 0.000000 0.000000 0.000000 28 H 0.000001 0.000023 0.000017 0.000000 0.000000 0.000000 29 H -0.000003 -0.000011 -0.000135 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000013 0.000000 0.000000 0.000000 -0.000001 -0.000290 2 C 0.000263 0.000000 -0.000002 -0.000001 0.000027 -0.000158 3 C -0.000499 0.000000 0.000004 0.000001 -0.000310 -0.000274 4 C -0.000119 -0.000003 -0.000314 0.000392 -0.001201 0.054410 5 C 0.005745 -0.000031 -0.000730 0.000257 0.003743 -0.025097 6 C -0.000215 -0.000001 0.000825 -0.000663 0.000954 -0.025915 7 C -0.000045 -0.000001 0.000009 -0.000002 -0.000090 0.000471 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 9 H -0.000041 0.000000 0.000000 0.000000 0.000000 0.000103 10 C -0.035756 0.000991 0.004397 -0.003892 -0.001135 0.014229 11 C 0.061271 -0.001467 -0.000385 -0.007865 -0.033133 0.339502 12 C 0.053957 -0.001461 0.003476 0.008547 0.330890 -0.004387 13 C -0.025868 0.013532 -0.031174 -0.024082 0.027561 -0.009167 14 C -0.145591 0.009869 -0.000864 0.022407 0.036967 -0.011274 15 C -0.120423 0.004268 0.020286 -0.002151 -0.014322 0.012872 16 H 0.000110 -0.000002 0.000083 0.000001 0.000080 -0.000430 17 H -0.002675 0.000448 -0.002384 -0.001932 -0.000263 0.000089 18 O 0.166189 -0.059167 -0.034855 -0.036206 0.004994 -0.000472 19 C 5.075430 0.409512 0.417090 0.419347 -0.000684 -0.000001 20 H 0.409512 0.506446 -0.023867 -0.024089 -0.000048 0.000000 21 H 0.417090 -0.023867 0.534654 -0.047336 0.000089 -0.000003 22 H 0.419347 -0.024089 -0.047336 0.536837 0.000079 0.000001 23 H -0.000684 -0.000048 0.000089 0.000079 0.521199 -0.005091 24 H -0.000001 0.000000 -0.000003 0.000001 -0.005091 0.527136 25 H -0.000004 0.000000 0.000000 0.000000 0.000047 0.000491 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 1 C 0.000157 -0.003770 0.450466 0.346190 0.468899 2 C 0.001119 -0.010670 -0.152584 0.077847 -0.165742 3 C -0.001911 0.306081 -0.097365 -0.036398 0.133599 4 C 0.341722 0.032673 0.011558 -0.010471 0.023476 5 C -0.009014 0.018059 0.005474 0.002330 -0.000086 6 C 0.006959 -0.011637 0.033931 0.003168 -0.002544 7 C -0.006864 0.011934 0.115869 -0.022704 -0.091593 8 H 0.000079 -0.000325 0.002036 0.000498 0.000043 9 H -0.000400 0.000078 -0.000019 0.000010 0.000013 10 C -0.014953 -0.000911 -0.000172 -0.000949 0.000326 11 C 0.045377 -0.001718 -0.000034 0.000068 -0.000105 12 C 0.000508 -0.000075 0.000025 -0.000031 0.000015 13 C 0.001550 -0.000065 -0.000004 0.000001 -0.000003 14 C -0.005104 0.000154 0.000025 0.000023 -0.000011 15 C -0.014873 0.000338 0.000318 0.000017 -0.000135 16 H 0.000093 0.000001 0.000000 0.000000 0.000000 17 H 0.000001 0.000000 0.000000 0.000000 0.000000 18 O 0.000007 0.000000 0.000000 0.000000 0.000000 19 C -0.000004 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000047 0.000000 0.000000 0.000000 0.000000 24 H 0.000491 0.000052 0.000000 0.000000 0.000000 25 H 0.527466 -0.004815 0.000019 -0.000002 -0.000028 26 H -0.004815 0.537608 0.000043 0.000631 0.001689 27 H 0.000019 0.000043 0.528401 -0.028150 -0.025302 28 H -0.000002 0.000631 -0.028150 0.518776 -0.029555 29 H -0.000028 0.001689 -0.025302 -0.029555 0.530610 Mulliken charges: 1 1 C -0.673639 2 C 0.717937 3 C -0.390062 4 C -0.545262 5 C 0.859689 6 C -0.485200 7 C -0.470063 8 H 0.123879 9 H 0.130046 10 C 0.843096 11 C -0.278463 12 C -0.358160 13 C -0.008389 14 C 0.062329 15 C -0.710528 16 H 0.131001 17 H 0.124298 18 O -0.292389 19 C -0.277006 20 H 0.165070 21 H 0.161003 22 H 0.160352 23 H 0.129648 24 H 0.133201 25 H 0.132371 26 H 0.124645 27 H 0.155463 28 H 0.178701 29 H 0.156434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.183041 2 C 0.717937 3 C -0.265417 4 C -0.412891 5 C 0.859689 6 C -0.355155 7 C -0.346185 10 C 0.843096 11 C -0.145262 12 C -0.228512 13 C -0.008389 14 C 0.186627 15 C -0.579528 18 O -0.292389 19 C 0.209420 Electronic spatial extent (au): = 4791.2557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2657 Y= -1.1232 Z= 0.3156 Tot= 1.1966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.7396 YY= -82.2209 ZZ= -93.8400 XY= 6.2497 XZ= -1.8510 YZ= 0.1778 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.5272 YY= 1.0459 ZZ= -10.5732 XY= 6.2497 XZ= -1.8510 YZ= 0.1778 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.8197 YYY= 1.7297 ZZZ= 0.2738 XYY= -5.9527 XXY= -31.7537 XXZ= 9.9463 XZZ= -8.7939 YZZ= 0.3981 YYZ= -1.3500 XYZ= 10.6462 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5134.2815 YYYY= -570.3782 ZZZZ= -189.5475 XXXY= 151.6832 XXXZ= -43.3074 YYYX= -10.5441 YYYZ= -0.1948 ZZZX= -4.2987 ZZZY= -0.5038 XXYY= -1017.5888 XXZZ= -1016.2657 YYZZ= -130.5361 XXYZ= 9.9514 YYXZ= 4.8764 ZZXY= 6.0421 N-N= 8.836598581218D+02 E-N=-3.201403024370D+03 KE= 6.146463673786D+02 B after Tr= 0.003058 -0.004742 -0.001677 Rot= 0.999993 0.000582 0.000512 -0.003642 Ang= 0.43 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 C,5,B9,4,A8,3,D7,0 C,10,B10,5,A9,4,D8,0 C,11,B11,10,A10,5,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,10,B14,11,A13,12,D12,0 H,15,B15,10,A14,11,D13,0 H,14,B16,15,A15,10,D14,0 O,13,B17,12,A16,11,D15,0 C,18,B18,13,A17,12,D16,0 H,19,B19,18,A18,13,D17,0 H,19,B20,18,A19,13,D18,0 H,19,B21,18,A20,13,D19,0 H,12,B22,13,A21,14,D20,0 H,11,B23,12,A22,13,D21,0 H,4,B24,5,A23,6,D22,0 H,3,B25,4,A24,5,D23,0 H,1,B26,2,A25,3,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.50500164 B2=1.39257527 B3=1.38630445 B4=1.39545291 B5=1.39498562 B6=1.39211442 B7=1.08461871 B8=1.08382201 B9=1.48091919 B10=1.39947786 B11=1.3798114 B12=1.39492029 B13=1.39037955 B14=1.39041455 B15=1.08374434 B16=1.0807703 B17=1.35851665 B18=1.41102824 B19=1.08690451 B20=1.09365739 B21=1.09358173 B22=1.08247742 B23=1.08371545 B24=1.08380987 B25=1.08470116 B26=1.09016095 B27=1.09288458 B28=1.09044272 A1=120.97085155 A2=121.17151208 A3=120.95872156 A4=117.86495242 A5=117.87226098 A6=119.3585724 A7=119.57490772 A8=121.02643235 A9=121.00609545 A10=121.32829537 A11=120.16160691 A12=119.52991825 A13=117.68676332 A14=119.41340295 A15=119.27915389 A16=115.96418388 A17=117.5012402 A18=106.15265909 A19=111.14608426 A20=111.17441408 A21=118.42475177 A22=119.24572111 A23=119.46664185 A24=119.46768837 A25=111.23649815 A26=110.74644163 A27=111.1560208 D1=178.53018202 D2=-0.02422072 D3=0.15133044 D4=-0.24318624 D5=179.88323886 D6=178.43536422 D7=179.97917513 D8=38.85184498 D9=179.99223667 D10=-0.01173516 D11=0.03381181 D12=-0.03873538 D13=-178.41985334 D14=-179.42266158 D15=-179.94613328 D16=179.18565411 D17=-179.57425677 D18=-60.65884489 D19=61.53936212 D20=179.41774681 D21=178.52558203 D22=-178.14967726 D23=-179.38738776 D24=153.21295393 D25=-87.09844108 D26=32.42921602 1\1\GINC-COMPUTE-0-2\FOpt\RM062X\6-311+G(2d,p)\C14H14O1\ZDANOVSKAIA\19 -May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\14. A1 ,B3\\0,1\C,-0.014658039,0.0161018328,0.0018915718\C,-0.0076699167,0.01 12083364,1.5068690347\C,1.1896714851,0.0045514543,2.2179211704\C,1.201 2734159,0.0304515532,3.6039350974\C,0.0108450498,0.0645789229,4.331262 0189\C,-1.18855405,0.0684926465,3.6189338949\C,-1.1953722109,0.0395272 864,2.2325024571\H,-2.1419481079,0.0472126005,1.7030378632\H,-2.127831 5619,0.1158964597,4.1576181935\C,0.021481046,0.0918158704,5.8118925121 \C,0.9736902285,0.8409699559,6.5123238806\C,0.9896279617,0.8712332976, 7.8917112888\C,0.0453771,0.1470876659,8.6195890502\C,-0.9101186354,-0. 6048755119,7.9452489566\C,-0.9108357026,-0.6242319064,6.5543975207\H,- 1.6448217672,-1.2343541674,6.041058383\H,-1.647752629,-1.1841225416,8. 4823089181\O,0.13883861,0.2386803852,9.9717884487\C,-0.8114199734,-0.4 670394721,10.7398827091\H,-0.5727473648,-0.2609068742,11.7800298883\H, -1.826943113,-0.1229980996,10.5243954353\H,-0.745260564,-1.5434275748, 10.5584093067\H,1.7193165578,1.458124647,8.4347310479\H,1.6990587564,1 .4281734825,5.9614412371\H,2.1474861187,-0.003843174,4.1313336515\H,2. 1291834067,-0.0318592794,1.6770254157\H,-0.9252303992,-0.4372676873,-0 .39023718\H,0.0389923057,1.037869684,-0.3821771858\H,0.8398749812,-0.5 310682875,-0.3974121884\\Version=EM64L-G09RevD.01\State=1-A\HF=-617.05 52049\RMSD=8.375e-09\RMSF=6.218e-06\Dipole=-0.3750484,-0.270125,0.0894 278\Quadrupole=0.0940987,-6.85362,6.7595213,2.8364109,-4.0826098,-2.95 60218\PG=C01 [X(C14H14O1)]\\@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 12 hours 35 minutes 19.7 seconds. File lengths (MBytes): RWF= 150 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 09 at Fri May 19 10:11:21 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124464/Gau-5158.chk" --------- 14. A1,B3 --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0088142344,0.0100787312,0.0019784392 C,0,-0.0018261121,0.0051852348,1.5069559021 C,0,1.1955152897,-0.0014716473,2.2180080379 C,0,1.2071172206,0.0244284516,3.6040219649 C,0,0.0166888545,0.0585558213,4.3313488864 C,0,-1.1827102453,0.0624695449,3.6190207624 C,0,-1.1895284063,0.0335041848,2.2325893245 H,0,-2.1361043032,0.0411894989,1.7031247307 H,0,-2.1219877572,0.1098733581,4.1577050609 C,0,0.0273248506,0.0857927688,5.8119793796 C,0,0.9795340332,0.8349468543,6.5124107481 C,0,0.9954717663,0.865210196,7.8917981563 C,0,0.0512209046,0.1410645643,8.6196759177 C,0,-0.9042748307,-0.6108986135,7.9453358241 C,0,-0.904991898,-0.630255008,6.5544843882 H,0,-1.6389779626,-1.240377269,6.0411452505 H,0,-1.6419088244,-1.1901456432,8.4823957856 O,0,0.1446824147,0.2326572836,9.9718753162 C,0,-0.8055761687,-0.4730625738,10.7399695766 H,0,-0.5669035601,-0.2669299758,11.7801167558 H,0,-1.8210993083,-0.1290212012,10.5244823028 H,0,-0.7394167594,-1.5494506764,10.5584961742 H,0,1.7251603624,1.4521015454,8.4348179154 H,0,1.704902561,1.4221503809,5.9615281046 H,0,2.1533299234,-0.0098662756,4.131420519 H,0,2.1350272113,-0.037882381,1.6771122832 H,0,-0.9193865946,-0.4432907889,-0.3901503125 H,0,0.0448361103,1.0318465824,-0.3820903183 H,0,0.8457187858,-0.5370913891,-0.3973253209 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.505 calculate D2E/DX2 analytically ! ! R2 R(1,27) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3926 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3921 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3863 calculate D2E/DX2 analytically ! ! R8 R(3,26) 1.0847 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3955 calculate D2E/DX2 analytically ! ! R10 R(4,25) 1.0838 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.395 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.4809 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3868 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0846 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3995 calculate D2E/DX2 analytically ! ! R17 R(10,15) 1.3904 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.3798 calculate D2E/DX2 analytically ! ! R19 R(11,24) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.3949 calculate D2E/DX2 analytically ! ! R21 R(12,23) 1.0825 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.3904 calculate D2E/DX2 analytically ! ! R23 R(13,18) 1.3585 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.391 calculate D2E/DX2 analytically ! ! R25 R(14,17) 1.0808 calculate D2E/DX2 analytically ! ! R26 R(15,16) 1.0837 calculate D2E/DX2 analytically ! ! R27 R(18,19) 1.411 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.0869 calculate D2E/DX2 analytically ! ! R29 R(19,21) 1.0937 calculate D2E/DX2 analytically ! ! R30 R(19,22) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,27) 111.2365 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 110.7464 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 111.156 calculate D2E/DX2 analytically ! ! A4 A(27,1,28) 107.6624 calculate D2E/DX2 analytically ! ! A5 A(27,1,29) 108.3104 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 107.5764 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.9709 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.1453 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.8723 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.1715 calculate D2E/DX2 analytically ! ! A11 A(2,3,26) 119.3578 calculate D2E/DX2 analytically ! ! A12 A(4,3,26) 119.4677 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.9587 calculate D2E/DX2 analytically ! ! A14 A(3,4,25) 119.553 calculate D2E/DX2 analytically ! ! A15 A(5,4,25) 119.4666 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 117.865 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 121.0264 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 121.1084 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.9765 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.4361 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.5749 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.155 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.3586 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.4845 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 121.0061 calculate D2E/DX2 analytically ! ! A26 A(5,10,15) 121.3071 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 117.6868 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 121.3283 calculate D2E/DX2 analytically ! ! A29 A(10,11,24) 119.41 calculate D2E/DX2 analytically ! ! A30 A(12,11,24) 119.2457 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 120.1616 calculate D2E/DX2 analytically ! ! A32 A(11,12,23) 121.4107 calculate D2E/DX2 analytically ! ! A33 A(13,12,23) 118.4248 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 119.5299 calculate D2E/DX2 analytically ! ! A35 A(12,13,18) 115.9642 calculate D2E/DX2 analytically ! ! A36 A(14,13,18) 124.5059 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 119.5273 calculate D2E/DX2 analytically ! ! A38 A(13,14,17) 121.1906 calculate D2E/DX2 analytically ! ! A39 A(15,14,17) 119.2792 calculate D2E/DX2 analytically ! ! A40 A(10,15,14) 121.7661 calculate D2E/DX2 analytically ! ! A41 A(10,15,16) 119.4134 calculate D2E/DX2 analytically ! ! A42 A(14,15,16) 118.8036 calculate D2E/DX2 analytically ! ! A43 A(13,18,19) 117.5012 calculate D2E/DX2 analytically ! ! A44 A(18,19,20) 106.1527 calculate D2E/DX2 analytically ! ! A45 A(18,19,21) 111.1461 calculate D2E/DX2 analytically ! ! A46 A(18,19,22) 111.1744 calculate D2E/DX2 analytically ! ! A47 A(20,19,21) 109.4387 calculate D2E/DX2 analytically ! ! A48 A(20,19,22) 109.4018 calculate D2E/DX2 analytically ! ! A49 A(21,19,22) 109.4578 calculate D2E/DX2 analytically ! ! D1 D(27,1,2,3) 153.213 calculate D2E/DX2 analytically ! ! D2 D(27,1,2,7) -28.054 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) -87.0984 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,7) 91.6346 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) 32.4292 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,7) -148.8377 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 178.5302 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,26) -2.106 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -0.2432 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,26) 179.1207 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) -178.3838 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 1.1121 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.3874 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.8832 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.0242 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,25) 178.2753 calculate D2E/DX2 analytically ! ! D17 D(26,3,4,5) -179.3874 calculate D2E/DX2 analytically ! ! D18 D(26,3,4,25) -1.0878 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.1513 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 179.9792 calculate D2E/DX2 analytically ! ! D21 D(25,4,5,6) -178.1497 calculate D2E/DX2 analytically ! ! D22 D(25,4,5,10) 1.6782 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.0077 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) -178.7124 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -179.8354 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 1.4599 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) 38.8518 calculate D2E/DX2 analytically ! ! D28 D(4,5,10,15) -141.1161 calculate D2E/DX2 analytically ! ! D29 D(6,5,10,11) -141.3259 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,15) 38.7062 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) -0.2675 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) -179.7628 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) 178.4354 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) -1.0599 calculate D2E/DX2 analytically ! ! D35 D(5,10,11,12) 179.9922 calculate D2E/DX2 analytically ! ! D36 D(5,10,11,24) 1.4573 calculate D2E/DX2 analytically ! ! D37 D(15,10,11,12) -0.0387 calculate D2E/DX2 analytically ! ! D38 D(15,10,11,24) -178.5737 calculate D2E/DX2 analytically ! ! D39 D(5,10,15,14) -179.9622 calculate D2E/DX2 analytically ! ! D40 D(5,10,15,16) 1.5491 calculate D2E/DX2 analytically ! ! D41 D(11,10,15,14) 0.0689 calculate D2E/DX2 analytically ! ! D42 D(11,10,15,16) -178.4199 calculate D2E/DX2 analytically ! ! D43 D(10,11,12,13) -0.0117 calculate D2E/DX2 analytically ! ! D44 D(10,11,12,23) -179.3769 calculate D2E/DX2 analytically ! ! D45 D(24,11,12,13) 178.5256 calculate D2E/DX2 analytically ! ! D46 D(24,11,12,23) -0.8396 calculate D2E/DX2 analytically ! ! D47 D(11,12,13,14) 0.0338 calculate D2E/DX2 analytically ! ! D48 D(11,12,13,18) -179.9461 calculate D2E/DX2 analytically ! ! D49 D(23,12,13,14) 179.4177 calculate D2E/DX2 analytically ! ! D50 D(23,12,13,18) -0.5622 calculate D2E/DX2 analytically ! ! D51 D(12,13,14,15) -0.0046 calculate D2E/DX2 analytically ! ! D52 D(12,13,14,17) 179.3578 calculate D2E/DX2 analytically ! ! D53 D(18,13,14,15) 179.9735 calculate D2E/DX2 analytically ! ! D54 D(18,13,14,17) -0.6641 calculate D2E/DX2 analytically ! ! D55 D(12,13,18,19) 179.1857 calculate D2E/DX2 analytically ! ! D56 D(14,13,18,19) -0.7932 calculate D2E/DX2 analytically ! ! D57 D(13,14,15,10) -0.048 calculate D2E/DX2 analytically ! ! D58 D(13,14,15,16) 178.4496 calculate D2E/DX2 analytically ! ! D59 D(17,14,15,10) -179.4227 calculate D2E/DX2 analytically ! ! D60 D(17,14,15,16) -0.925 calculate D2E/DX2 analytically ! ! D61 D(13,18,19,20) -179.5743 calculate D2E/DX2 analytically ! ! D62 D(13,18,19,21) -60.6588 calculate D2E/DX2 analytically ! ! D63 D(13,18,19,22) 61.5394 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008814 0.010079 0.001978 2 6 0 -0.001826 0.005185 1.506956 3 6 0 1.195515 -0.001472 2.218008 4 6 0 1.207117 0.024428 3.604022 5 6 0 0.016689 0.058556 4.331349 6 6 0 -1.182710 0.062470 3.619021 7 6 0 -1.189528 0.033504 2.232589 8 1 0 -2.136104 0.041189 1.703125 9 1 0 -2.121988 0.109873 4.157705 10 6 0 0.027325 0.085793 5.811979 11 6 0 0.979534 0.834947 6.512411 12 6 0 0.995472 0.865210 7.891798 13 6 0 0.051221 0.141065 8.619676 14 6 0 -0.904275 -0.610899 7.945336 15 6 0 -0.904992 -0.630255 6.554484 16 1 0 -1.638978 -1.240377 6.041145 17 1 0 -1.641909 -1.190146 8.482396 18 8 0 0.144682 0.232657 9.971875 19 6 0 -0.805576 -0.473063 10.739970 20 1 0 -0.566904 -0.266930 11.780117 21 1 0 -1.821099 -0.129021 10.524482 22 1 0 -0.739417 -1.549451 10.558496 23 1 0 1.725160 1.452102 8.434818 24 1 0 1.704903 1.422150 5.961528 25 1 0 2.153330 -0.009866 4.131421 26 1 0 2.135027 -0.037882 1.677112 27 1 0 -0.919387 -0.443291 -0.390150 28 1 0 0.044836 1.031847 -0.382090 29 1 0 0.845719 -0.537091 -0.397325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505002 0.000000 3 C 2.522168 1.392575 0.000000 4 C 3.801764 2.420661 1.386304 0.000000 5 C 4.329717 2.824958 2.420629 1.395453 0.000000 6 C 3.803127 2.420452 2.760957 2.390177 1.394986 7 C 2.523937 1.392114 2.385345 2.761308 2.420822 8 H 2.724010 2.143577 3.371441 3.845884 3.397408 9 H 4.663210 3.395956 3.844561 3.375916 2.146328 10 C 5.810607 4.305877 3.780068 2.504147 1.480919 11 C 6.636488 5.167799 4.380427 3.027781 2.507366 12 C 7.999318 6.519237 5.743087 4.374555 3.779617 13 C 8.618902 7.114216 6.504697 5.148445 4.289260 14 C 8.017755 6.530445 6.130481 4.869150 3.789096 15 C 6.644433 5.166918 4.859272 3.687119 2.503255 16 H 6.379076 4.979012 4.917887 3.954689 2.711432 17 H 8.719232 7.264671 6.979002 5.778466 4.641271 18 O 9.973562 8.469243 7.828252 6.459232 5.644664 19 C 10.778344 9.280263 8.766447 7.431028 6.482990 20 H 11.794606 10.292288 9.726793 8.371414 7.478681 21 H 10.678334 9.200193 8.838198 7.555555 6.462782 22 H 10.696073 9.213648 8.700801 7.391265 6.475704 23 H 8.729197 7.285007 6.406413 5.063912 4.658251 24 H 6.359796 4.976337 4.037340 2.785543 2.714211 25 H 4.661283 3.395989 2.139773 1.083810 2.147065 26 H 2.721108 2.144050 1.084701 2.139598 3.397297 27 H 1.090161 2.154544 3.386813 4.549087 4.839488 28 H 1.092885 2.150513 3.025280 4.272573 4.812961 29 H 1.090443 2.153760 2.692437 4.056685 4.837607 6 7 8 9 10 6 C 0.000000 7 C 1.386751 0.000000 8 H 2.140110 1.084619 0.000000 9 H 1.083822 2.140417 2.455582 0.000000 10 C 2.504755 3.780939 4.643824 2.712333 0.000000 11 C 3.693742 4.864567 5.785022 3.961036 1.399478 12 C 4.862663 6.123121 6.984659 4.922656 2.422900 13 C 5.151244 6.507373 7.254864 4.963164 2.808342 14 C 4.387249 5.756049 6.395922 4.043326 2.429911 15 C 3.028852 4.381816 5.049967 2.788085 1.390415 16 H 2.787880 4.041024 4.550601 2.367239 2.141917 17 H 5.043047 6.384516 6.907889 4.541308 3.397865 18 O 6.492280 7.855974 8.579679 6.241590 4.164142 19 C 7.151009 8.531093 9.148734 6.737875 5.029029 20 H 8.190922 9.572523 10.203093 7.788545 6.008010 21 H 6.937551 8.317499 8.828621 6.378358 5.066606 22 H 7.138005 8.486994 9.104860 6.755367 5.078517 23 H 5.794712 6.998248 7.887695 5.907268 3.410092 24 H 3.959088 4.920473 5.898677 4.429553 2.149996 25 H 3.375937 3.844755 4.929348 4.277075 2.711702 26 H 3.845577 3.371397 4.271943 4.929234 4.642718 27 H 4.049517 2.679379 2.469195 4.736584 6.296237 28 H 4.295981 3.058904 3.175850 5.114186 6.265926 29 H 4.539277 3.374057 3.692908 5.474865 6.293903 11 12 13 14 15 11 C 0.000000 12 C 1.379811 0.000000 13 C 2.404954 1.394920 0.000000 14 C 2.773532 2.406408 1.390380 0.000000 15 C 2.387472 2.763437 2.402976 1.390986 0.000000 16 H 3.374265 3.846913 3.378457 2.135878 1.083744 17 H 3.854063 3.395448 2.158160 1.080770 2.138543 18 O 3.609380 2.334671 1.358517 2.432850 3.677634 19 C 4.771767 3.625856 2.367889 2.799771 4.189616 20 H 5.599494 4.340712 3.246063 3.864929 5.249147 21 H 4.986933 3.981532 2.684551 2.779347 4.105042 22 H 5.001095 3.993958 2.691092 2.781486 4.111502 23 H 2.152322 1.082477 2.134260 3.377794 3.845720 24 H 1.083715 2.130591 3.382542 3.857018 3.372761 25 H 2.785789 4.030736 4.958435 4.925052 3.950880 26 H 5.047485 6.382514 7.250756 6.989730 5.777662 27 H 7.272217 8.600554 9.080777 8.337185 6.947166 28 H 6.960357 8.329988 9.045735 8.540811 7.195889 29 H 7.045910 8.408237 9.077303 8.524548 7.169472 16 17 18 19 20 16 H 0.000000 17 H 2.441769 0.000000 18 O 4.560912 2.726688 0.000000 19 C 4.833454 2.512031 1.411028 0.000000 20 H 5.918846 3.589279 2.006410 1.086905 0.000000 21 H 4.622617 2.308292 2.073761 1.093657 1.780068 22 H 4.616405 2.292114 2.074045 1.093582 1.779600 23 H 4.929152 4.280291 2.519425 3.927418 4.404503 24 H 4.275153 4.937612 4.464534 5.720825 6.470709 25 H 4.420724 5.893037 6.180970 7.255522 8.122088 26 H 5.893547 7.867963 8.534504 9.537920 10.460573 27 H 6.520331 8.933191 10.438425 11.130742 12.176648 28 H 7.018275 9.293087 10.385243 11.255584 12.246646 29 H 6.937019 9.244686 10.421338 11.259228 12.262079 21 22 23 24 25 21 H 0.000000 22 H 1.785725 0.000000 23 H 4.409377 4.426451 0.000000 24 H 5.971547 5.994766 2.473554 0.000000 25 H 7.528713 7.214264 4.565075 2.366654 0.000000 26 H 9.692017 9.456545 6.932145 4.546748 2.454536 27 H 10.956325 11.005855 9.405648 7.121136 5.483981 28 H 11.125765 11.268300 8.985431 6.568839 5.089469 29 H 11.250081 11.116094 9.095991 6.709087 4.743137 26 27 28 29 26 H 0.000000 27 H 3.710441 0.000000 28 H 3.123065 1.762334 0.000000 29 H 2.492954 1.767611 1.761593 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] Deg. of freedom 81 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 5.482576 -0.158816 0.024343 2 6 0 3.978662 -0.102254 0.032838 3 6 0 3.306967 1.042976 0.453006 4 6 0 1.922432 1.110401 0.434073 5 6 0 1.157123 0.030539 -0.008067 6 6 0 1.829996 -1.117611 -0.426372 7 6 0 3.215070 -1.181621 -0.402912 8 1 0 3.713466 -2.085041 -0.737323 9 1 0 1.261546 -1.963795 -0.794485 10 6 0 -0.321989 0.100769 -0.028494 11 6 0 -0.982798 1.276410 -0.402309 12 6 0 -2.360521 1.349180 -0.423847 13 6 0 -3.126645 0.238692 -0.069343 14 6 0 -2.492049 -0.940105 0.306001 15 6 0 -1.102254 -0.995229 0.322543 16 1 0 -0.619798 -1.911793 0.641365 17 1 0 -3.059153 -1.813360 0.595625 18 8 0 -4.474000 0.404400 -0.121715 19 6 0 -5.280311 -0.703986 0.213462 20 1 0 -6.309815 -0.373281 0.103393 21 1 0 -5.094278 -1.545272 -0.460124 22 1 0 -5.108549 -1.019452 1.246371 23 1 0 -2.873034 2.254719 -0.722320 24 1 0 -0.402192 2.140430 -0.703649 25 1 0 1.425799 2.004231 0.793332 26 1 0 3.877755 1.893095 0.810880 27 1 0 5.839853 -1.182784 0.135222 28 1 0 5.879329 0.230763 -0.916513 29 1 0 5.903507 0.440276 0.832410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5928972 0.2384863 0.2229888 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 883.6598581218 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.01D-06 NBF= 489 NBsUse= 487 1.00D-06 EigRej= 7.99D-07 NBFU= 487 Initial guess from the checkpoint file: "/scratch/webmo-13362/124464/Gau-5158.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(RM062X) = -617.055204909 A.U. after 1 cycles NFock= 1 Conv=0.68D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 487 NBasis= 489 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 487 NOA= 53 NOB= 53 NVA= 434 NVB= 434 **** Warning!!: The largest alpha MO coefficient is 0.21158157D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.56D-14 1.11D-09 XBig12= 1.71D+02 8.30D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.56D-14 1.11D-09 XBig12= 1.77D+01 4.40D-01. 87 vectors produced by pass 2 Test12= 2.56D-14 1.11D-09 XBig12= 3.43D-01 1.15D-01. 87 vectors produced by pass 3 Test12= 2.56D-14 1.11D-09 XBig12= 2.65D-03 6.45D-03. 87 vectors produced by pass 4 Test12= 2.56D-14 1.11D-09 XBig12= 1.63D-05 4.80D-04. 87 vectors produced by pass 5 Test12= 2.56D-14 1.11D-09 XBig12= 8.55D-08 3.54D-05. 68 vectors produced by pass 6 Test12= 2.56D-14 1.11D-09 XBig12= 3.82D-10 2.06D-06. 43 vectors produced by pass 7 Test12= 2.56D-14 1.11D-09 XBig12= 7.32D-12 2.82D-07. 39 vectors produced by pass 8 Test12= 2.56D-14 1.11D-09 XBig12= 7.21D-13 6.57D-08. 39 vectors produced by pass 9 Test12= 2.56D-14 1.11D-09 XBig12= 1.11D-13 3.84D-08. 31 vectors produced by pass 10 Test12= 2.56D-14 1.11D-09 XBig12= 6.68D-15 7.43D-09. 31 vectors produced by pass 11 Test12= 2.56D-14 1.11D-09 XBig12= 1.42D-14 1.18D-08. 31 vectors produced by pass 12 Test12= 2.56D-14 1.11D-09 XBig12= 2.81D-14 1.48D-08. 31 vectors produced by pass 13 Test12= 2.56D-14 1.11D-09 XBig12= 2.60D-14 1.21D-08. 23 vectors produced by pass 14 Test12= 2.56D-14 1.11D-09 XBig12= 9.58D-15 8.48D-09. 18 vectors produced by pass 15 Test12= 2.56D-14 1.11D-09 XBig12= 8.59D-15 7.93D-09. 18 vectors produced by pass 16 Test12= 2.56D-14 1.11D-09 XBig12= 1.57D-14 1.00D-08. 17 vectors produced by pass 17 Test12= 2.56D-14 1.11D-09 XBig12= 1.11D-14 7.68D-09. 16 vectors produced by pass 18 Test12= 2.56D-14 1.11D-09 XBig12= 8.49D-15 5.95D-09. 16 vectors produced by pass 19 Test12= 2.56D-14 1.11D-09 XBig12= 1.88D-14 9.30D-09. 14 vectors produced by pass 20 Test12= 2.56D-14 1.11D-09 XBig12= 7.99D-15 6.38D-09. 12 vectors produced by pass 21 Test12= 2.56D-14 1.11D-09 XBig12= 5.06D-15 5.30D-09. 12 vectors produced by pass 22 Test12= 2.56D-14 1.11D-09 XBig12= 5.48D-15 5.95D-09. 11 vectors produced by pass 23 Test12= 2.56D-14 1.11D-09 XBig12= 7.15D-15 6.40D-09. 10 vectors produced by pass 24 Test12= 2.56D-14 1.11D-09 XBig12= 8.23D-15 6.19D-09. 3 vectors produced by pass 25 Test12= 2.56D-14 1.11D-09 XBig12= 3.66D-15 4.48D-09. 3 vectors produced by pass 26 Test12= 2.56D-14 1.11D-09 XBig12= 7.31D-15 5.45D-09. 3 vectors produced by pass 27 Test12= 2.56D-14 1.11D-09 XBig12= 7.69D-15 5.43D-09. 3 vectors produced by pass 28 Test12= 2.56D-14 1.11D-09 XBig12= 5.21D-15 4.49D-09. 3 vectors produced by pass 29 Test12= 2.56D-14 1.11D-09 XBig12= 5.32D-15 5.27D-09. 3 vectors produced by pass 30 Test12= 2.56D-14 1.11D-09 XBig12= 1.17D-14 7.55D-09. 3 vectors produced by pass 31 Test12= 2.56D-14 1.11D-09 XBig12= 7.77D-15 8.05D-09. 3 vectors produced by pass 32 Test12= 2.56D-14 1.11D-09 XBig12= 8.81D-15 5.96D-09. 3 vectors produced by pass 33 Test12= 2.56D-14 1.11D-09 XBig12= 7.18D-15 5.57D-09. 3 vectors produced by pass 34 Test12= 2.56D-14 1.11D-09 XBig12= 1.13D-14 6.34D-09. 3 vectors produced by pass 35 Test12= 2.56D-14 1.11D-09 XBig12= 5.99D-15 5.37D-09. 3 vectors produced by pass 36 Test12= 2.56D-14 1.11D-09 XBig12= 1.02D-14 6.84D-09. 3 vectors produced by pass 37 Test12= 2.56D-14 1.11D-09 XBig12= 6.60D-15 5.56D-09. 3 vectors produced by pass 38 Test12= 2.56D-14 1.11D-09 XBig12= 7.54D-15 5.21D-09. 3 vectors produced by pass 39 Test12= 2.56D-14 1.11D-09 XBig12= 9.00D-15 6.41D-09. 3 vectors produced by pass 40 Test12= 2.56D-14 1.11D-09 XBig12= 5.37D-15 4.68D-09. 3 vectors produced by pass 41 Test12= 2.56D-14 1.11D-09 XBig12= 9.81D-15 6.43D-09. 3 vectors produced by pass 42 Test12= 2.56D-14 1.11D-09 XBig12= 6.55D-15 6.25D-09. 3 vectors produced by pass 43 Test12= 2.56D-14 1.11D-09 XBig12= 4.29D-15 4.32D-09. 3 vectors produced by pass 44 Test12= 2.56D-14 1.11D-09 XBig12= 7.99D-15 5.69D-09. 3 vectors produced by pass 45 Test12= 2.56D-14 1.11D-09 XBig12= 7.40D-15 5.14D-09. 1 vectors produced by pass 46 Test12= 2.56D-14 1.11D-09 XBig12= 1.47D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.91D-15 Solved reduced A of dimension 1066 with 90 vectors. Isotropic polarizability for W= 0.000000 173.38 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.65618 -10.60308 -10.59169 -10.54728 -10.54678 Alpha occ. eigenvalues -- -10.54503 -10.54373 -10.54262 -10.54129 -10.53831 Alpha occ. eigenvalues -- -10.53823 -10.53721 -10.53653 -10.53641 -10.53160 Alpha occ. eigenvalues -- -1.19673 -0.97719 -0.95581 -0.88938 -0.85402 Alpha occ. eigenvalues -- -0.84477 -0.83985 -0.80077 -0.76352 -0.70881 Alpha occ. eigenvalues -- -0.68708 -0.67980 -0.65206 -0.61868 -0.58518 Alpha occ. eigenvalues -- -0.56576 -0.55389 -0.53648 -0.53060 -0.51391 Alpha occ. eigenvalues -- -0.50593 -0.49321 -0.49036 -0.48442 -0.48208 Alpha occ. eigenvalues -- -0.45750 -0.44745 -0.44187 -0.43152 -0.42439 Alpha occ. eigenvalues -- -0.40095 -0.39687 -0.39273 -0.38623 -0.31279 Alpha occ. eigenvalues -- -0.30887 -0.30593 -0.25840 Alpha virt. eigenvalues -- 0.00244 0.00910 0.01507 0.01595 0.01957 Alpha virt. eigenvalues -- 0.02346 0.02759 0.03329 0.04271 0.04377 Alpha virt. eigenvalues -- 0.04661 0.04887 0.05763 0.06091 0.06213 Alpha virt. eigenvalues -- 0.06477 0.06684 0.07410 0.08381 0.09285 Alpha virt. eigenvalues -- 0.09681 0.09725 0.10817 0.11458 0.12004 Alpha virt. eigenvalues -- 0.12176 0.12406 0.12792 0.13267 0.14118 Alpha virt. eigenvalues -- 0.14723 0.14891 0.15777 0.15935 0.16349 Alpha virt. eigenvalues -- 0.17150 0.17730 0.17927 0.18224 0.18710 Alpha virt. eigenvalues -- 0.19244 0.19734 0.20148 0.20704 0.21004 Alpha virt. eigenvalues -- 0.21221 0.21736 0.21774 0.21915 0.22536 Alpha virt. eigenvalues -- 0.22791 0.22910 0.23426 0.23713 0.24027 Alpha virt. eigenvalues -- 0.24244 0.24991 0.25268 0.25603 0.26091 Alpha virt. eigenvalues -- 0.26239 0.26542 0.27013 0.27520 0.27849 Alpha virt. eigenvalues -- 0.28149 0.28654 0.28867 0.29369 0.29825 Alpha virt. eigenvalues -- 0.30121 0.31150 0.31439 0.31726 0.32346 Alpha virt. eigenvalues -- 0.32940 0.33366 0.33994 0.35173 0.35452 Alpha virt. eigenvalues -- 0.35572 0.36682 0.38689 0.39449 0.40104 Alpha virt. eigenvalues -- 0.40850 0.41619 0.43374 0.43834 0.44751 Alpha virt. eigenvalues -- 0.46419 0.47613 0.49224 0.49564 0.52260 Alpha virt. eigenvalues -- 0.53010 0.54202 0.54639 0.55056 0.55265 Alpha virt. eigenvalues -- 0.56252 0.56706 0.57084 0.57329 0.57911 Alpha virt. eigenvalues -- 0.58235 0.58675 0.59153 0.60374 0.60880 Alpha virt. eigenvalues -- 0.61083 0.61736 0.62214 0.63467 0.63809 Alpha virt. eigenvalues -- 0.64301 0.64925 0.65625 0.66016 0.67037 Alpha virt. eigenvalues -- 0.67235 0.67802 0.68456 0.68628 0.69300 Alpha virt. eigenvalues -- 0.69857 0.70355 0.70992 0.71374 0.71993 Alpha virt. eigenvalues -- 0.72455 0.72947 0.73920 0.74552 0.75590 Alpha virt. eigenvalues -- 0.75830 0.76271 0.76504 0.77449 0.78249 Alpha virt. eigenvalues -- 0.78655 0.79141 0.79513 0.80978 0.81124 Alpha virt. eigenvalues -- 0.82026 0.83126 0.83634 0.84579 0.85794 Alpha virt. eigenvalues -- 0.85945 0.86556 0.87031 0.87734 0.87807 Alpha virt. eigenvalues -- 0.88734 0.88886 0.89815 0.89964 0.90423 Alpha virt. eigenvalues -- 0.92302 0.92488 0.93565 0.94580 0.94953 Alpha virt. eigenvalues -- 0.96280 0.97322 0.98129 0.98583 0.98944 Alpha virt. eigenvalues -- 1.01086 1.02101 1.03854 1.04952 1.06707 Alpha virt. eigenvalues -- 1.07872 1.09067 1.09471 1.10112 1.11992 Alpha virt. eigenvalues -- 1.13504 1.14246 1.15651 1.17159 1.18620 Alpha virt. eigenvalues -- 1.19535 1.20965 1.21568 1.22734 1.23587 Alpha virt. eigenvalues -- 1.23736 1.24361 1.26310 1.26554 1.27275 Alpha virt. eigenvalues -- 1.29040 1.30637 1.32007 1.32733 1.34102 Alpha virt. eigenvalues -- 1.36295 1.37590 1.38585 1.39150 1.40889 Alpha virt. eigenvalues -- 1.41289 1.41608 1.42664 1.43032 1.43705 Alpha virt. eigenvalues -- 1.45609 1.45954 1.46586 1.47681 1.47765 Alpha virt. eigenvalues -- 1.49166 1.49921 1.50910 1.53517 1.56074 Alpha virt. eigenvalues -- 1.57652 1.59316 1.60623 1.62583 1.65307 Alpha virt. eigenvalues -- 1.65962 1.67628 1.68730 1.69697 1.71841 Alpha virt. eigenvalues -- 1.71927 1.74022 1.76148 1.77808 1.80789 Alpha virt. eigenvalues -- 1.81581 1.82220 1.82888 1.83081 1.85279 Alpha virt. eigenvalues -- 1.85903 1.87981 1.90073 1.90790 1.92514 Alpha virt. eigenvalues -- 1.93793 1.96422 1.97208 1.99557 1.99853 Alpha virt. eigenvalues -- 2.03143 2.04172 2.05270 2.07820 2.15740 Alpha virt. eigenvalues -- 2.21421 2.21480 2.23717 2.26017 2.26806 Alpha virt. eigenvalues -- 2.28296 2.29461 2.32627 2.33055 2.33656 Alpha virt. eigenvalues -- 2.36480 2.39168 2.39745 2.40377 2.41127 Alpha virt. eigenvalues -- 2.41659 2.44757 2.48961 2.50856 2.53341 Alpha virt. eigenvalues -- 2.56309 2.57803 2.62605 2.66366 2.66612 Alpha virt. eigenvalues -- 2.67085 2.67851 2.71237 2.74429 2.74779 Alpha virt. eigenvalues -- 2.75539 2.77681 2.78436 2.78806 2.79291 Alpha virt. eigenvalues -- 2.79928 2.82190 2.84310 2.85150 2.86660 Alpha virt. eigenvalues -- 2.88395 2.92537 2.94726 2.95277 2.95654 Alpha virt. eigenvalues -- 2.96432 2.98456 2.99800 3.00111 3.01805 Alpha virt. eigenvalues -- 3.06101 3.07352 3.08035 3.09437 3.10683 Alpha virt. eigenvalues -- 3.13173 3.14016 3.14979 3.16021 3.17643 Alpha virt. eigenvalues -- 3.18736 3.19845 3.20234 3.20961 3.21269 Alpha virt. eigenvalues -- 3.24788 3.25431 3.26677 3.28221 3.30698 Alpha virt. eigenvalues -- 3.31208 3.31305 3.32924 3.33139 3.34896 Alpha virt. eigenvalues -- 3.35389 3.36564 3.37113 3.38824 3.39885 Alpha virt. eigenvalues -- 3.40455 3.41628 3.42223 3.42930 3.45528 Alpha virt. eigenvalues -- 3.46832 3.47367 3.50231 3.51132 3.53126 Alpha virt. eigenvalues -- 3.53473 3.54953 3.55951 3.56413 3.57038 Alpha virt. eigenvalues -- 3.58340 3.59260 3.59803 3.60825 3.61569 Alpha virt. eigenvalues -- 3.62121 3.63478 3.64808 3.65303 3.66406 Alpha virt. eigenvalues -- 3.66745 3.67916 3.69510 3.70709 3.72279 Alpha virt. eigenvalues -- 3.73533 3.74204 3.75364 3.78202 3.79786 Alpha virt. eigenvalues -- 3.80260 3.83795 3.84072 3.84958 3.85954 Alpha virt. eigenvalues -- 3.87190 3.88374 3.89932 3.92019 3.93066 Alpha virt. eigenvalues -- 3.95002 3.97441 3.99258 4.00201 4.01233 Alpha virt. eigenvalues -- 4.02985 4.04959 4.08202 4.09126 4.11948 Alpha virt. eigenvalues -- 4.14319 4.16116 4.17296 4.18467 4.19465 Alpha virt. eigenvalues -- 4.20314 4.27675 4.28046 4.33194 4.39549 Alpha virt. eigenvalues -- 4.54266 4.55324 4.56576 4.68678 4.72523 Alpha virt. eigenvalues -- 4.82131 4.83210 4.84221 5.12452 5.17037 Alpha virt. eigenvalues -- 5.29468 5.32552 5.62176 6.00570 6.99356 Alpha virt. eigenvalues -- 7.03706 7.08436 7.42855 7.50328 23.74260 Alpha virt. eigenvalues -- 23.86517 24.01895 24.07416 24.09058 24.11494 Alpha virt. eigenvalues -- 24.13587 24.17580 24.19834 24.23306 24.25327 Alpha virt. eigenvalues -- 24.26790 24.29925 24.35978 50.16476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.906399 -0.598576 0.096237 -0.043900 -0.042727 -0.016782 2 C -0.598576 6.175572 0.056876 0.150976 -0.602635 0.440658 3 C 0.096237 0.056876 8.284952 -2.045912 -0.091295 -0.276351 4 C -0.043900 0.150976 -2.045912 11.017128 -0.170387 -2.920803 5 C -0.042727 -0.602635 -0.091295 -0.170387 7.117409 -0.491485 6 C -0.016782 0.440658 -0.276351 -2.920803 -0.491485 11.502919 7 C 0.104958 0.004165 -0.098873 -0.148241 0.065238 -2.080227 8 H -0.004264 -0.011710 0.008017 -0.009257 0.019286 0.040594 9 H -0.000735 -0.009254 -0.004431 0.009450 0.010515 0.314829 10 C 0.015777 -0.108169 0.173933 -0.016227 -0.742606 -0.230367 11 C -0.003037 0.106494 0.171579 -0.492249 0.293271 0.783687 12 C -0.003674 0.019689 -0.057102 0.286789 -0.196591 -0.073894 13 C 0.001212 -0.000571 0.011479 -0.046758 0.046958 0.025562 14 C 0.001607 0.059763 -0.166179 0.247858 0.204021 0.010086 15 C -0.000372 -0.153355 0.025688 0.295347 -0.279923 -0.603901 16 H -0.000146 0.002033 -0.001328 -0.019809 -0.010612 0.058849 17 H -0.000004 -0.000091 -0.000007 0.000874 0.000272 -0.002149 18 O 0.000003 0.000099 -0.000150 -0.001740 0.010952 -0.000888 19 C 0.000013 0.000263 -0.000499 -0.000119 0.005745 -0.000215 20 H 0.000000 0.000000 0.000000 -0.000003 -0.000031 -0.000001 21 H 0.000000 -0.000002 0.000004 -0.000314 -0.000730 0.000825 22 H 0.000000 -0.000001 0.000001 0.000392 0.000257 -0.000663 23 H -0.000001 0.000027 -0.000310 -0.001201 0.003743 0.000954 24 H -0.000290 -0.000158 -0.000274 0.054410 -0.025097 -0.025915 25 H 0.000157 0.001119 -0.001911 0.341722 -0.009014 0.006959 26 H -0.003770 -0.010670 0.306081 0.032673 0.018059 -0.011637 27 H 0.450466 -0.152584 -0.097365 0.011558 0.005474 0.033931 28 H 0.346190 0.077847 -0.036398 -0.010471 0.002330 0.003168 29 H 0.468899 -0.165742 0.133599 0.023476 -0.000086 -0.002544 7 8 9 10 11 12 1 C 0.104958 -0.004264 -0.000735 0.015777 -0.003037 -0.003674 2 C 0.004165 -0.011710 -0.009254 -0.108169 0.106494 0.019689 3 C -0.098873 0.008017 -0.004431 0.173933 0.171579 -0.057102 4 C -0.148241 -0.009257 0.009450 -0.016227 -0.492249 0.286789 5 C 0.065238 0.019286 0.010515 -0.742606 0.293271 -0.196591 6 C -2.080227 0.040594 0.314829 -0.230367 0.783687 -0.073894 7 C 8.114226 0.298916 0.007068 0.109658 -0.139345 -0.059973 8 H 0.298916 0.538355 -0.004789 0.000034 0.000921 0.000094 9 H 0.007068 -0.004789 0.529753 -0.010810 -0.026139 -0.000040 10 C 0.109658 0.000034 -0.010810 7.432232 -0.616534 -0.022175 11 C -0.139345 0.000921 -0.026139 -0.616534 9.283490 -0.733107 12 C -0.059973 0.000094 -0.000040 -0.022175 -0.733107 9.170851 13 C 0.019588 -0.000067 -0.000342 -0.898771 0.138103 0.216565 14 C -0.087841 -0.000059 -0.002817 -1.035343 -0.608277 -1.697066 15 C 0.362571 -0.002330 0.057298 1.156658 -2.339498 -0.111360 16 H -0.008675 0.000048 0.000611 0.007103 0.021478 -0.017265 17 H -0.000089 0.000000 0.000045 0.036915 0.001636 -0.012444 18 O -0.000046 0.000000 0.000001 -0.056581 0.034474 -0.742599 19 C -0.000045 0.000000 -0.000041 -0.035756 0.061271 0.053957 20 H -0.000001 0.000000 0.000000 0.000991 -0.001467 -0.001461 21 H 0.000009 0.000000 0.000000 0.004397 -0.000385 0.003476 22 H -0.000002 0.000000 0.000000 -0.003892 -0.007865 0.008547 23 H -0.000090 0.000000 0.000000 -0.001135 -0.033133 0.330890 24 H 0.000471 0.000001 0.000103 0.014229 0.339502 -0.004387 25 H -0.006864 0.000079 -0.000400 -0.014953 0.045377 0.000508 26 H 0.011934 -0.000325 0.000078 -0.000911 -0.001718 -0.000075 27 H 0.115869 0.002036 -0.000019 -0.000172 -0.000034 0.000025 28 H -0.022704 0.000498 0.000010 -0.000949 0.000068 -0.000031 29 H -0.091593 0.000043 0.000013 0.000326 -0.000105 0.000015 13 14 15 16 17 18 1 C 0.001212 0.001607 -0.000372 -0.000146 -0.000004 0.000003 2 C -0.000571 0.059763 -0.153355 0.002033 -0.000091 0.000099 3 C 0.011479 -0.166179 0.025688 -0.001328 -0.000007 -0.000150 4 C -0.046758 0.247858 0.295347 -0.019809 0.000874 -0.001740 5 C 0.046958 0.204021 -0.279923 -0.010612 0.000272 0.010952 6 C 0.025562 0.010086 -0.603901 0.058849 -0.002149 -0.000888 7 C 0.019588 -0.087841 0.362571 -0.008675 -0.000089 -0.000046 8 H -0.000067 -0.000059 -0.002330 0.000048 0.000000 0.000000 9 H -0.000342 -0.002817 0.057298 0.000611 0.000045 0.000001 10 C -0.898771 -1.035343 1.156658 0.007103 0.036915 -0.056581 11 C 0.138103 -0.608277 -2.339498 0.021478 0.001636 0.034474 12 C 0.216565 -1.697066 -0.111360 -0.017265 -0.012444 -0.742599 13 C 6.399704 0.483964 -0.673791 -0.015769 -0.072210 0.421250 14 C 0.483964 8.239849 -0.218664 -0.040081 0.399585 0.240665 15 C -0.673791 -0.218664 8.976541 0.369873 -0.000233 -0.036217 16 H -0.015769 -0.040081 0.369873 0.527849 -0.004722 -0.000376 17 H -0.072210 0.399585 -0.000233 -0.004722 0.541432 -0.006392 18 O 0.421250 0.240665 -0.036217 -0.000376 -0.006392 8.389445 19 C -0.025868 -0.145591 -0.120423 0.000110 -0.002675 0.166189 20 H 0.013532 0.009869 0.004268 -0.000002 0.000448 -0.059167 21 H -0.031174 -0.000864 0.020286 0.000083 -0.002384 -0.034855 22 H -0.024082 0.022407 -0.002151 0.000001 -0.001932 -0.036206 23 H 0.027561 0.036967 -0.014322 0.000080 -0.000263 0.004994 24 H -0.009167 -0.011274 0.012872 -0.000430 0.000089 -0.000472 25 H 0.001550 -0.005104 -0.014873 0.000093 0.000001 0.000007 26 H -0.000065 0.000154 0.000338 0.000001 0.000000 0.000000 27 H -0.000004 0.000025 0.000318 0.000000 0.000000 0.000000 28 H 0.000001 0.000023 0.000017 0.000000 0.000000 0.000000 29 H -0.000003 -0.000011 -0.000135 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000013 0.000000 0.000000 0.000000 -0.000001 -0.000290 2 C 0.000263 0.000000 -0.000002 -0.000001 0.000027 -0.000158 3 C -0.000499 0.000000 0.000004 0.000001 -0.000310 -0.000274 4 C -0.000119 -0.000003 -0.000314 0.000392 -0.001201 0.054410 5 C 0.005745 -0.000031 -0.000730 0.000257 0.003743 -0.025097 6 C -0.000215 -0.000001 0.000825 -0.000663 0.000954 -0.025915 7 C -0.000045 -0.000001 0.000009 -0.000002 -0.000090 0.000471 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 9 H -0.000041 0.000000 0.000000 0.000000 0.000000 0.000103 10 C -0.035756 0.000991 0.004397 -0.003892 -0.001135 0.014229 11 C 0.061271 -0.001467 -0.000385 -0.007865 -0.033133 0.339502 12 C 0.053957 -0.001461 0.003476 0.008547 0.330890 -0.004387 13 C -0.025868 0.013532 -0.031174 -0.024082 0.027561 -0.009167 14 C -0.145591 0.009869 -0.000864 0.022407 0.036967 -0.011274 15 C -0.120423 0.004268 0.020286 -0.002151 -0.014322 0.012872 16 H 0.000110 -0.000002 0.000083 0.000001 0.000080 -0.000430 17 H -0.002675 0.000448 -0.002384 -0.001932 -0.000263 0.000089 18 O 0.166189 -0.059167 -0.034855 -0.036206 0.004994 -0.000472 19 C 5.075430 0.409512 0.417090 0.419347 -0.000684 -0.000001 20 H 0.409512 0.506446 -0.023867 -0.024089 -0.000048 0.000000 21 H 0.417090 -0.023867 0.534654 -0.047336 0.000089 -0.000003 22 H 0.419347 -0.024089 -0.047336 0.536837 0.000079 0.000001 23 H -0.000684 -0.000048 0.000089 0.000079 0.521199 -0.005091 24 H -0.000001 0.000000 -0.000003 0.000001 -0.005091 0.527136 25 H -0.000004 0.000000 0.000000 0.000000 0.000047 0.000491 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 1 C 0.000157 -0.003770 0.450466 0.346190 0.468899 2 C 0.001119 -0.010670 -0.152584 0.077847 -0.165742 3 C -0.001911 0.306081 -0.097365 -0.036398 0.133599 4 C 0.341722 0.032673 0.011558 -0.010471 0.023476 5 C -0.009014 0.018059 0.005474 0.002330 -0.000086 6 C 0.006959 -0.011637 0.033931 0.003168 -0.002544 7 C -0.006864 0.011934 0.115869 -0.022704 -0.091593 8 H 0.000079 -0.000325 0.002036 0.000498 0.000043 9 H -0.000400 0.000078 -0.000019 0.000010 0.000013 10 C -0.014953 -0.000911 -0.000172 -0.000949 0.000326 11 C 0.045377 -0.001718 -0.000034 0.000068 -0.000105 12 C 0.000508 -0.000075 0.000025 -0.000031 0.000015 13 C 0.001550 -0.000065 -0.000004 0.000001 -0.000003 14 C -0.005104 0.000154 0.000025 0.000023 -0.000011 15 C -0.014873 0.000338 0.000318 0.000017 -0.000135 16 H 0.000093 0.000001 0.000000 0.000000 0.000000 17 H 0.000001 0.000000 0.000000 0.000000 0.000000 18 O 0.000007 0.000000 0.000000 0.000000 0.000000 19 C -0.000004 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000047 0.000000 0.000000 0.000000 0.000000 24 H 0.000491 0.000052 0.000000 0.000000 0.000000 25 H 0.527466 -0.004815 0.000019 -0.000002 -0.000028 26 H -0.004815 0.537608 0.000043 0.000631 0.001689 27 H 0.000019 0.000043 0.528401 -0.028150 -0.025302 28 H -0.000002 0.000631 -0.028150 0.518776 -0.029555 29 H -0.000028 0.001689 -0.025302 -0.029555 0.530610 Mulliken charges: 1 1 C -0.673639 2 C 0.717936 3 C -0.390062 4 C -0.545262 5 C 0.859689 6 C -0.485200 7 C -0.470063 8 H 0.123879 9 H 0.130046 10 C 0.843096 11 C -0.278463 12 C -0.358160 13 C -0.008389 14 C 0.062328 15 C -0.710529 16 H 0.131001 17 H 0.124298 18 O -0.292389 19 C -0.277006 20 H 0.165070 21 H 0.161003 22 H 0.160352 23 H 0.129648 24 H 0.133200 25 H 0.132371 26 H 0.124645 27 H 0.155463 28 H 0.178701 29 H 0.156434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.183041 2 C 0.717936 3 C -0.265417 4 C -0.412891 5 C 0.859689 6 C -0.355155 7 C -0.346185 10 C 0.843096 11 C -0.145262 12 C -0.228512 13 C -0.008389 14 C 0.186627 15 C -0.579528 18 O -0.292389 19 C 0.209420 APT charges: 1 1 C 0.040235 2 C 0.056365 3 C -0.070822 4 C -0.086490 5 C 0.123787 6 C -0.088381 7 C -0.070513 8 H 0.028829 9 H 0.048838 10 C -0.031398 11 C 0.013334 12 C -0.172589 13 C 0.684693 14 C -0.200071 15 C 0.019261 16 H 0.052451 17 H 0.054185 18 O -1.022882 19 C 0.506033 20 H 0.004552 21 H -0.020925 22 H -0.021347 23 H 0.058265 24 H 0.054258 25 H 0.049617 26 H 0.028436 27 H -0.007855 28 H -0.022780 29 H -0.007087 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002513 2 C 0.056365 3 C -0.042387 4 C -0.036874 5 C 0.123787 6 C -0.039543 7 C -0.041683 10 C -0.031398 11 C 0.067592 12 C -0.114324 13 C 0.684693 14 C -0.145886 15 C 0.071712 18 O -1.022882 19 C 0.468314 Electronic spatial extent (au): = 4791.2558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2657 Y= -1.1232 Z= 0.3156 Tot= 1.1966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.7396 YY= -82.2209 ZZ= -93.8400 XY= 6.2497 XZ= -1.8510 YZ= 0.1778 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.5272 YY= 1.0459 ZZ= -10.5732 XY= 6.2497 XZ= -1.8510 YZ= 0.1778 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.8197 YYY= 1.7298 ZZZ= 0.2738 XYY= -5.9527 XXY= -31.7537 XXZ= 9.9462 XZZ= -8.7939 YZZ= 0.3981 YYZ= -1.3500 XYZ= 10.6462 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5134.2820 YYYY= -570.3782 ZZZZ= -189.5475 XXXY= 151.6832 XXXZ= -43.3074 YYYX= -10.5441 YYYZ= -0.1948 ZZZX= -4.2987 ZZZY= -0.5038 XXYY= -1017.5889 XXZZ= -1016.2658 YYZZ= -130.5361 XXYZ= 9.9514 YYXZ= 4.8764 ZZXY= 6.0421 N-N= 8.836598581218D+02 E-N=-3.201403019041D+03 KE= 6.146463661141D+02 Exact polarizability: 265.479 1.681 152.001 -0.275 1.316 102.646 Approx polarizability: 273.604 -0.503 221.206 0.949 2.073 144.885 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 --- -21.3292 -0.0008 -0.0004 -0.0001 2.0505 7.4384 Low frequencies --- 42.3001 58.2887 68.9772 Diagonal vibrational polarizability: 15.1155809 6.9164172 40.9287445 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 -- 42.0392 58.2860 68.5371 Red. masses -- 3.4351 3.9400 1.0500 Frc consts -- 0.0036 0.0079 0.0029 IR Inten -- 1.9015 0.1161 0.1683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.16 0.00 0.05 -0.17 0.00 -0.01 0.02 2 6 0.00 -0.01 -0.07 0.00 0.01 -0.05 0.00 -0.01 0.00 3 6 0.03 0.03 -0.11 0.00 -0.05 0.14 0.01 0.00 -0.01 4 6 0.03 0.03 -0.03 0.00 -0.06 0.21 0.01 0.01 -0.02 5 6 0.00 0.01 0.08 0.00 -0.02 0.11 0.00 0.01 -0.01 6 6 -0.03 -0.03 0.13 -0.01 0.03 -0.05 -0.01 0.01 0.00 7 6 -0.03 -0.04 0.06 -0.01 0.05 -0.13 -0.01 0.00 0.00 8 1 -0.05 -0.07 0.10 -0.01 0.10 -0.27 -0.02 -0.01 0.01 9 1 -0.05 -0.05 0.22 -0.02 0.07 -0.11 -0.01 0.01 0.00 10 6 0.00 0.02 0.11 0.00 -0.01 0.10 0.00 0.01 0.00 11 6 0.00 0.03 0.12 0.02 -0.04 -0.04 -0.01 0.00 -0.01 12 6 0.01 0.02 0.09 0.03 -0.05 -0.12 -0.01 0.00 -0.01 13 6 0.00 0.01 0.04 0.01 -0.01 -0.06 0.00 0.00 0.00 14 6 -0.01 0.01 0.06 -0.01 0.03 0.11 0.01 0.01 0.02 15 6 -0.01 0.02 0.09 -0.01 0.03 0.18 0.01 0.01 0.02 16 1 -0.02 0.02 0.10 -0.03 0.06 0.29 0.01 0.02 0.03 17 1 -0.01 0.01 0.03 -0.03 0.06 0.18 0.01 0.01 0.03 18 8 0.00 0.00 -0.02 0.01 -0.02 -0.17 0.00 -0.01 0.00 19 6 -0.01 -0.08 -0.29 -0.01 0.05 0.01 0.01 -0.01 0.00 20 1 0.00 -0.10 -0.40 -0.01 0.04 -0.09 0.00 -0.02 -0.01 21 1 0.13 0.02 -0.38 0.00 -0.08 0.18 0.02 -0.02 0.01 22 1 -0.16 -0.21 -0.31 -0.05 0.25 0.08 0.00 0.00 0.01 23 1 0.01 0.02 0.08 0.04 -0.08 -0.25 -0.01 -0.01 -0.02 24 1 0.01 0.03 0.13 0.05 -0.08 -0.09 -0.01 0.00 -0.02 25 1 0.06 0.06 -0.07 0.00 -0.11 0.32 0.01 0.02 -0.02 26 1 0.06 0.05 -0.21 0.01 -0.09 0.21 0.01 0.00 -0.02 27 1 0.01 -0.01 -0.17 0.03 0.05 -0.23 -0.02 -0.08 -0.54 28 1 -0.06 -0.02 -0.19 -0.09 0.08 -0.19 0.04 0.51 0.26 29 1 0.06 0.00 -0.19 0.05 0.03 -0.19 -0.02 -0.47 0.37 4 5 6 A A A Frequencies -- 78.8635 97.0487 159.6680 Red. masses -- 3.4909 3.9401 3.9797 Frc consts -- 0.0128 0.0219 0.0598 IR Inten -- 0.5175 1.3444 1.4955 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.18 -0.12 0.00 0.12 0.07 -0.02 -0.01 -0.20 2 6 0.01 0.06 -0.01 0.00 0.04 0.01 -0.01 -0.04 0.07 3 6 -0.04 0.03 -0.03 -0.06 -0.01 0.04 0.02 -0.04 0.14 4 6 -0.04 -0.05 0.01 -0.06 -0.07 0.00 0.01 0.00 0.13 5 6 0.00 -0.10 0.07 0.00 -0.08 -0.07 -0.01 0.05 0.05 6 6 0.05 -0.10 0.13 0.06 -0.04 -0.09 -0.04 0.00 0.12 7 6 0.06 -0.02 0.09 0.06 0.02 -0.06 -0.04 -0.04 0.13 8 1 0.10 -0.01 0.12 0.11 0.06 -0.08 -0.07 -0.05 0.12 9 1 0.09 -0.15 0.18 0.10 -0.06 -0.13 -0.06 0.02 0.11 10 6 0.00 -0.11 0.02 0.00 -0.09 -0.07 0.00 0.07 -0.08 11 6 0.05 -0.07 0.06 0.03 -0.10 -0.14 -0.02 0.03 -0.16 12 6 0.05 -0.01 0.04 0.04 -0.03 -0.05 -0.03 0.01 -0.14 13 6 0.00 0.00 -0.04 0.01 0.04 0.10 0.00 0.02 -0.03 14 6 -0.05 -0.05 -0.12 -0.03 0.03 0.15 0.03 0.02 -0.10 15 6 -0.05 -0.11 -0.09 -0.02 -0.04 0.06 0.02 0.05 -0.11 16 1 -0.10 -0.15 -0.14 -0.04 -0.03 0.11 0.04 0.06 -0.10 17 1 -0.09 -0.05 -0.20 -0.05 0.09 0.25 0.05 0.01 -0.08 18 8 0.01 0.08 -0.03 0.01 0.12 0.21 -0.01 0.02 0.19 19 6 -0.05 0.16 0.06 -0.03 0.04 -0.17 0.07 -0.10 0.02 20 1 -0.03 0.24 0.15 -0.02 0.06 -0.27 0.05 -0.12 0.21 21 1 -0.19 0.12 0.07 0.09 0.20 -0.34 0.04 0.07 -0.21 22 1 0.02 0.17 0.06 -0.21 -0.21 -0.22 0.19 -0.34 -0.08 23 1 0.10 0.03 0.08 0.06 -0.04 -0.11 -0.05 -0.01 -0.15 24 1 0.08 -0.07 0.12 0.06 -0.16 -0.25 -0.03 0.03 -0.19 25 1 -0.08 -0.06 -0.01 -0.11 -0.11 0.02 0.03 0.01 0.13 26 1 -0.08 0.09 -0.10 -0.11 0.00 0.09 0.04 -0.06 0.14 27 1 0.11 0.19 -0.34 0.06 0.14 0.05 0.03 -0.01 -0.32 28 1 -0.08 0.40 -0.06 0.02 0.16 0.09 -0.21 0.05 -0.26 29 1 0.02 0.06 -0.02 -0.06 0.12 0.10 0.13 -0.04 -0.25 7 8 9 A A A Frequencies -- 221.6220 244.7001 271.5618 Red. masses -- 2.8206 3.0194 2.0535 Frc consts -- 0.0816 0.1065 0.0892 IR Inten -- 0.4664 0.2272 0.9577 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 0.04 -0.12 0.00 0.06 0.08 0.07 0.02 2 6 0.04 0.04 -0.06 -0.11 0.03 -0.06 0.07 -0.03 -0.01 3 6 0.07 0.06 -0.05 -0.09 0.03 -0.07 0.04 -0.05 -0.01 4 6 0.06 0.07 0.03 -0.08 0.00 0.01 0.04 -0.06 -0.02 5 6 0.02 0.06 0.10 -0.04 -0.04 0.06 0.01 -0.04 -0.02 6 6 0.01 0.08 0.02 -0.08 -0.03 0.00 0.05 -0.04 -0.01 7 6 0.00 0.07 -0.06 -0.09 0.01 -0.07 0.07 -0.03 -0.01 8 1 -0.03 0.07 -0.10 -0.07 0.03 -0.08 0.06 -0.03 -0.02 9 1 -0.01 0.09 0.03 -0.10 -0.02 0.02 0.07 -0.06 -0.01 10 6 0.00 -0.01 0.10 0.00 -0.03 0.08 -0.01 0.02 0.01 11 6 -0.02 -0.06 -0.01 0.08 -0.01 0.02 -0.03 0.02 0.02 12 6 -0.02 -0.10 -0.09 0.09 0.03 -0.04 -0.04 0.05 0.01 13 6 -0.02 -0.08 -0.04 0.09 0.04 -0.04 -0.07 0.06 -0.02 14 6 -0.01 -0.09 -0.07 0.02 0.01 -0.04 -0.06 0.08 0.02 15 6 0.00 -0.04 0.03 0.00 -0.03 0.05 -0.06 0.06 0.05 16 1 0.00 -0.04 0.04 -0.01 -0.03 0.07 -0.09 0.05 0.07 17 1 -0.01 -0.11 -0.12 -0.01 0.02 -0.09 -0.05 0.06 -0.01 18 8 -0.02 0.03 0.09 0.09 0.03 0.00 -0.09 -0.02 -0.05 19 6 -0.13 0.08 -0.02 0.20 -0.04 0.01 0.00 -0.08 0.01 20 1 -0.10 0.30 0.30 0.17 -0.04 0.41 -0.03 -0.01 0.54 21 1 -0.42 0.23 -0.29 0.02 0.11 -0.23 -0.30 0.09 -0.28 22 1 0.03 -0.23 -0.15 0.52 -0.27 -0.11 0.42 -0.35 -0.14 23 1 -0.02 -0.12 -0.15 0.11 0.03 -0.07 -0.01 0.07 0.00 24 1 -0.03 -0.06 -0.03 0.14 -0.05 0.02 -0.03 0.02 0.01 25 1 0.09 0.08 0.04 -0.11 -0.02 0.02 0.05 -0.05 -0.01 26 1 0.09 0.06 -0.08 -0.08 0.04 -0.10 0.02 -0.04 0.01 27 1 -0.09 -0.15 0.08 -0.15 0.00 0.12 0.17 0.10 0.05 28 1 0.17 -0.16 0.07 -0.01 -0.02 0.10 0.08 0.09 0.03 29 1 0.05 -0.16 0.07 -0.20 0.01 0.10 0.01 0.11 0.03 10 11 12 A A A Frequencies -- 287.3302 336.9255 388.2083 Red. masses -- 2.4278 2.8696 4.0945 Frc consts -- 0.1181 0.1919 0.3636 IR Inten -- 1.4798 0.5977 3.3799 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.06 -0.01 0.20 0.08 0.01 0.03 -0.05 2 6 0.05 0.03 -0.09 -0.02 -0.13 -0.06 0.01 -0.09 0.23 3 6 0.04 0.02 -0.07 0.03 -0.12 -0.05 0.02 -0.02 0.05 4 6 0.03 -0.03 0.05 0.05 -0.01 0.01 0.03 0.08 -0.17 5 6 0.00 -0.04 0.11 0.00 0.02 0.04 0.00 0.04 -0.07 6 6 0.03 -0.01 0.06 -0.07 -0.02 0.01 0.00 0.09 -0.17 7 6 0.04 0.03 -0.07 -0.06 -0.12 -0.06 0.00 -0.01 0.05 8 1 0.02 0.04 -0.10 -0.12 -0.15 -0.09 -0.01 0.00 0.00 9 1 0.04 -0.04 0.09 -0.14 0.02 0.03 0.00 0.14 -0.31 10 6 -0.02 -0.02 0.05 0.01 0.09 0.06 -0.02 -0.05 0.17 11 6 0.00 -0.02 0.00 -0.01 0.07 0.02 0.00 -0.05 0.14 12 6 -0.01 0.03 -0.07 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 13 6 -0.06 0.07 -0.04 0.02 -0.05 -0.04 -0.03 0.00 -0.11 14 6 -0.08 0.05 -0.08 0.06 -0.04 -0.06 -0.07 -0.02 -0.08 15 6 -0.08 -0.01 -0.04 0.06 0.05 0.01 -0.06 -0.06 0.10 16 1 -0.14 -0.05 -0.06 0.10 0.08 0.02 -0.12 -0.09 0.11 17 1 -0.09 0.07 -0.07 0.08 -0.06 -0.06 -0.10 0.00 -0.09 18 8 -0.07 0.04 0.07 0.03 -0.01 0.07 -0.02 0.08 0.06 19 6 0.07 -0.09 0.04 -0.06 0.03 0.00 0.08 -0.01 0.01 20 1 0.03 -0.37 -0.36 -0.03 0.08 -0.16 0.04 -0.16 -0.08 21 1 0.48 -0.19 0.27 -0.01 0.00 0.06 0.25 0.00 0.05 22 1 -0.17 0.16 0.16 -0.22 0.06 0.03 0.05 0.04 0.03 23 1 0.05 0.06 -0.11 -0.07 -0.07 -0.09 0.08 -0.03 -0.18 24 1 0.03 -0.03 0.01 -0.04 0.10 0.04 0.05 -0.06 0.20 25 1 0.04 -0.03 0.08 0.12 0.02 0.02 0.05 0.14 -0.31 26 1 0.03 0.03 -0.09 0.10 -0.16 -0.07 0.02 0.00 0.00 27 1 -0.01 -0.04 0.12 0.29 0.31 0.18 0.16 0.07 -0.17 28 1 0.20 -0.05 0.10 0.00 0.29 0.13 -0.30 0.09 -0.15 29 1 -0.02 -0.04 0.11 -0.31 0.37 0.11 0.16 0.07 -0.16 13 14 15 A A A Frequencies -- 419.0919 432.4244 439.2374 Red. masses -- 2.9058 3.0891 3.9873 Frc consts -- 0.3007 0.3403 0.4532 IR Inten -- 0.3595 0.6044 0.0859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.04 0.06 0.02 2 6 0.00 -0.01 0.00 -0.01 0.04 -0.01 0.02 -0.10 -0.01 3 6 0.00 -0.07 0.18 -0.03 0.00 0.05 0.08 -0.05 -0.03 4 6 0.01 0.09 -0.19 -0.03 -0.02 -0.05 0.07 0.11 0.04 5 6 0.00 0.01 0.00 0.00 -0.04 -0.02 -0.02 0.13 0.06 6 6 -0.01 -0.06 0.19 0.02 -0.07 0.05 -0.06 0.14 0.04 7 6 0.00 0.07 -0.18 0.02 0.03 -0.04 -0.07 -0.03 -0.01 8 1 -0.01 0.15 -0.41 0.06 0.06 -0.07 -0.20 -0.09 -0.06 9 1 -0.03 -0.14 0.41 0.05 -0.12 0.13 -0.15 0.21 0.01 10 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.04 -0.10 -0.06 11 6 0.00 -0.03 -0.05 0.00 0.10 0.21 -0.03 -0.10 -0.03 12 6 0.00 0.01 0.06 0.00 -0.05 -0.20 -0.01 -0.05 0.02 13 6 0.00 0.00 0.01 0.01 -0.01 -0.03 -0.02 0.03 0.14 14 6 -0.01 -0.02 -0.04 0.02 0.07 0.17 -0.06 0.00 0.17 15 6 -0.01 0.00 0.03 0.02 -0.02 -0.16 -0.06 -0.15 -0.18 16 1 -0.02 0.01 0.09 0.03 -0.08 -0.37 -0.09 -0.23 -0.36 17 1 -0.01 -0.03 -0.09 0.03 0.12 0.37 -0.08 0.02 0.21 18 8 0.00 0.01 -0.01 0.01 -0.02 0.02 0.00 0.06 -0.10 19 6 0.01 0.00 0.00 -0.03 0.00 0.00 0.11 0.02 -0.02 20 1 0.01 -0.02 -0.01 -0.02 0.05 0.05 0.07 -0.06 0.13 21 1 0.03 0.00 0.01 -0.08 0.02 -0.04 0.10 0.04 -0.05 22 1 0.02 0.02 0.00 -0.02 -0.06 -0.02 0.27 0.02 -0.05 23 1 0.00 0.03 0.11 -0.01 -0.12 -0.39 0.01 -0.07 -0.09 24 1 0.00 -0.05 -0.11 -0.01 0.19 0.44 0.00 -0.13 -0.04 25 1 0.03 0.18 -0.41 -0.06 -0.02 -0.10 0.20 0.18 0.04 26 1 0.00 -0.17 0.41 -0.07 -0.01 0.14 0.18 -0.10 -0.08 27 1 0.02 0.01 0.00 -0.08 -0.05 -0.01 0.21 0.12 0.05 28 1 0.00 0.01 0.00 0.02 -0.05 0.00 0.01 0.12 0.03 29 1 -0.01 0.01 0.00 0.02 -0.05 0.00 -0.10 0.15 0.03 16 17 18 A A A Frequencies -- 480.1337 525.3371 556.6572 Red. masses -- 4.1847 2.8943 4.6553 Frc consts -- 0.5684 0.4706 0.8499 IR Inten -- 1.9597 23.4988 14.2774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.00 0.05 -0.01 0.00 0.20 0.00 -0.01 2 6 -0.09 -0.04 0.08 0.03 -0.04 0.17 0.11 -0.02 -0.01 3 6 0.02 0.04 -0.01 -0.02 0.01 -0.07 -0.05 -0.08 -0.02 4 6 0.04 0.08 -0.01 -0.03 -0.07 -0.04 -0.07 -0.03 -0.03 5 6 0.10 0.00 0.09 -0.05 -0.12 0.18 -0.17 0.04 -0.01 6 6 0.01 0.00 -0.03 0.00 -0.03 -0.02 -0.08 0.11 0.03 7 6 -0.02 -0.03 -0.04 0.02 0.05 -0.05 -0.05 0.07 0.04 8 1 0.02 0.03 -0.15 0.04 0.17 -0.35 -0.20 -0.01 0.03 9 1 -0.07 0.09 -0.12 0.08 0.03 -0.29 -0.02 0.07 0.02 10 6 0.12 -0.06 0.03 -0.05 0.09 0.08 -0.14 -0.07 -0.03 11 6 0.15 -0.08 -0.03 -0.03 0.08 -0.08 0.02 0.03 0.00 12 6 0.12 0.08 0.00 -0.03 0.01 0.00 0.04 0.19 -0.05 13 6 -0.01 0.14 0.04 0.03 0.01 0.15 0.14 0.07 -0.08 14 6 0.04 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 0.00 15 6 0.04 -0.03 -0.07 -0.01 0.04 -0.07 -0.06 -0.11 0.04 16 1 -0.09 -0.12 -0.13 0.07 0.02 -0.27 -0.06 -0.08 0.12 17 1 -0.02 0.18 -0.08 0.03 -0.11 -0.17 -0.22 0.21 0.06 18 8 -0.09 -0.13 0.01 0.05 -0.03 -0.03 0.16 -0.18 0.06 19 6 -0.21 -0.11 0.03 0.02 0.02 -0.01 -0.07 -0.03 0.01 20 1 -0.16 0.04 0.02 0.03 0.06 -0.01 0.03 0.28 -0.08 21 1 -0.32 -0.14 0.03 -0.02 0.00 0.00 -0.28 -0.08 0.01 22 1 -0.27 -0.13 0.03 0.01 0.03 -0.01 -0.28 -0.09 0.03 23 1 0.31 0.15 -0.11 -0.13 -0.11 -0.18 0.05 0.22 0.05 24 1 0.21 -0.15 -0.10 -0.06 0.04 -0.27 0.20 -0.06 0.11 25 1 0.01 0.11 -0.12 -0.04 0.03 -0.30 0.04 0.02 0.02 26 1 0.11 0.04 -0.13 -0.08 0.17 -0.35 -0.14 -0.04 0.04 27 1 -0.06 0.04 -0.03 0.09 0.00 -0.08 0.22 0.00 0.01 28 1 -0.24 0.04 -0.03 -0.13 0.01 -0.07 0.22 0.00 0.00 29 1 -0.10 0.04 -0.03 0.18 -0.01 -0.07 0.18 0.00 0.00 19 20 21 A A A Frequencies -- 563.5406 648.2021 659.3802 Red. masses -- 2.2491 6.7001 6.6352 Frc consts -- 0.4208 1.6586 1.6997 IR Inten -- 5.9541 0.9438 0.9059 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.06 0.03 0.00 -0.05 0.04 0.02 2 6 0.01 0.05 -0.09 0.02 0.06 -0.01 -0.01 0.08 0.05 3 6 0.00 -0.02 0.05 0.12 0.07 0.06 0.27 0.17 0.06 4 6 0.00 -0.02 -0.03 0.11 -0.08 -0.06 0.26 -0.19 -0.03 5 6 -0.01 0.03 -0.13 -0.03 -0.04 -0.03 0.02 -0.09 -0.04 6 6 -0.01 -0.01 -0.03 -0.19 -0.04 -0.06 -0.22 -0.18 -0.05 7 6 -0.01 -0.01 0.06 -0.18 0.12 0.07 -0.21 0.16 0.04 8 1 0.00 -0.09 0.29 -0.17 0.10 0.14 -0.08 0.24 0.01 9 1 0.01 -0.10 0.15 -0.14 -0.08 -0.04 -0.12 -0.23 -0.08 10 6 -0.01 0.05 0.18 0.01 0.07 -0.04 -0.02 -0.05 0.01 11 6 0.00 -0.01 -0.01 0.29 0.13 -0.05 -0.17 -0.10 0.00 12 6 0.00 0.01 -0.04 0.27 -0.17 0.06 -0.16 0.11 -0.02 13 6 0.01 0.07 0.17 -0.01 -0.08 0.00 0.01 0.04 -0.05 14 6 0.01 0.00 -0.05 -0.22 -0.13 0.05 0.11 0.07 0.00 15 6 0.00 -0.02 0.00 -0.21 0.16 -0.06 0.10 -0.13 0.01 16 1 -0.01 -0.14 -0.32 -0.14 0.21 -0.04 0.04 -0.14 0.06 17 1 -0.01 -0.11 -0.41 -0.12 -0.17 0.12 0.02 0.16 0.08 18 8 0.01 -0.02 -0.03 -0.03 -0.02 0.01 0.03 0.00 0.00 19 6 -0.01 0.00 0.00 -0.04 -0.06 0.02 0.02 0.03 -0.01 20 1 0.00 0.01 -0.02 -0.04 -0.07 0.02 0.03 0.06 -0.01 21 1 -0.03 -0.03 0.02 -0.03 -0.05 0.01 0.01 0.03 -0.01 22 1 -0.01 0.02 0.01 -0.03 -0.06 0.02 0.01 0.02 -0.01 23 1 0.01 -0.11 -0.42 0.23 -0.17 0.13 -0.12 0.16 0.09 24 1 0.02 -0.14 -0.33 0.24 0.17 -0.03 -0.11 -0.12 0.06 25 1 -0.03 -0.11 0.15 0.08 -0.11 -0.03 0.15 -0.23 -0.08 26 1 -0.04 -0.09 0.28 0.04 0.08 0.15 0.21 0.23 0.01 27 1 -0.04 -0.01 0.03 0.09 0.04 0.04 0.02 0.07 0.03 28 1 0.11 -0.02 0.02 0.10 0.04 0.02 -0.07 0.07 0.02 29 1 -0.03 -0.01 0.03 0.00 0.05 0.02 -0.09 0.08 0.01 22 23 24 A A A Frequencies -- 674.3321 737.8860 756.1989 Red. masses -- 4.8837 3.1928 2.9837 Frc consts -- 1.3084 1.0242 1.0053 IR Inten -- 9.6380 0.3499 2.6791 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 0.00 0.00 -0.01 0.03 0.00 -0.01 0.02 2 6 0.07 0.00 0.02 0.00 -0.07 0.17 0.00 -0.03 0.09 3 6 -0.12 -0.06 -0.03 0.02 0.05 -0.13 -0.02 0.01 -0.08 4 6 -0.13 -0.05 -0.02 0.00 -0.04 0.12 -0.02 -0.02 0.02 5 6 -0.08 -0.01 0.01 0.00 0.08 -0.20 0.00 0.04 -0.10 6 6 -0.15 0.02 0.02 -0.01 -0.02 0.12 0.01 0.00 0.02 7 6 -0.14 0.08 0.03 -0.01 0.06 -0.13 0.02 0.02 -0.07 8 1 -0.25 0.05 -0.07 -0.03 0.09 -0.23 0.01 -0.03 0.05 9 1 -0.12 0.05 -0.07 -0.02 -0.14 0.42 0.02 -0.15 0.35 10 6 0.09 0.00 0.00 -0.01 -0.03 -0.11 0.00 0.08 0.22 11 6 0.06 -0.08 0.03 0.02 0.02 0.08 0.01 -0.03 -0.11 12 6 0.05 -0.09 0.03 0.02 -0.02 -0.05 0.01 0.02 0.10 13 6 -0.08 0.01 0.00 0.00 0.03 0.10 0.00 -0.07 -0.20 14 6 0.20 0.07 -0.03 -0.02 -0.03 -0.05 0.00 0.03 0.11 15 6 0.22 0.00 0.00 -0.02 0.01 0.08 0.00 -0.02 -0.10 16 1 0.21 0.01 0.03 -0.03 0.02 0.11 0.00 -0.12 -0.37 17 1 0.33 -0.01 0.00 -0.03 -0.08 -0.25 0.01 0.08 0.29 18 8 -0.18 0.12 -0.04 0.00 0.00 -0.01 -0.01 0.01 0.02 19 6 -0.05 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.13 -0.26 0.08 0.00 -0.01 -0.01 -0.01 -0.01 0.01 21 1 0.11 0.02 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 22 1 0.11 0.02 -0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 23 1 0.19 -0.02 -0.01 0.04 -0.09 -0.27 0.00 0.10 0.37 24 1 0.02 -0.07 0.01 0.04 0.01 0.09 0.02 -0.09 -0.30 25 1 -0.13 -0.04 -0.05 0.01 -0.15 0.41 -0.03 -0.15 0.33 26 1 -0.25 0.05 -0.05 0.03 0.08 -0.23 -0.04 -0.03 0.05 27 1 0.23 -0.01 0.00 0.13 0.02 -0.08 0.06 0.01 -0.07 28 1 0.24 -0.01 0.00 -0.27 0.04 -0.06 -0.18 0.02 -0.05 29 1 0.23 -0.01 0.00 0.12 0.04 -0.07 0.10 0.02 -0.05 25 26 27 A A A Frequencies -- 812.5473 832.8534 842.0379 Red. masses -- 4.8460 1.4395 1.5972 Frc consts -- 1.8851 0.5883 0.6672 IR Inten -- 4.1318 63.1791 7.8363 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 -0.01 0.00 -0.01 0.02 0.03 0.00 -0.01 2 6 -0.04 0.00 0.01 0.00 -0.01 0.03 -0.01 0.01 -0.01 3 6 -0.05 0.13 0.05 0.00 0.02 -0.04 0.01 0.03 0.04 4 6 -0.09 0.17 0.08 0.00 0.01 -0.05 -0.01 0.03 0.04 5 6 0.12 0.01 -0.03 0.00 -0.03 0.08 0.01 0.02 -0.06 6 6 -0.10 -0.17 -0.06 0.00 0.02 -0.06 -0.01 -0.06 0.03 7 6 -0.06 -0.13 -0.05 0.00 0.02 -0.05 0.01 -0.05 0.02 8 1 0.01 -0.08 -0.08 0.00 -0.13 0.36 0.05 0.07 -0.27 9 1 -0.30 -0.06 0.00 -0.02 -0.11 0.27 -0.03 0.05 -0.19 10 6 0.11 -0.01 0.01 0.01 0.00 0.01 -0.02 0.01 0.03 11 6 -0.08 -0.14 0.05 -0.01 0.00 0.00 0.02 0.07 0.03 12 6 -0.06 -0.09 0.04 -0.01 -0.01 0.00 0.01 0.07 0.06 13 6 -0.03 0.00 -0.01 0.00 0.02 0.08 0.02 -0.01 -0.02 14 6 -0.06 0.12 -0.04 0.01 -0.02 -0.09 -0.01 -0.08 -0.04 15 6 -0.09 0.16 -0.06 0.00 -0.01 -0.06 0.01 -0.08 -0.03 16 1 -0.29 0.07 -0.02 -0.01 0.16 0.43 0.06 0.05 0.28 17 1 -0.02 0.11 0.00 0.02 0.16 0.48 -0.05 0.12 0.49 18 8 0.13 -0.09 0.03 0.00 -0.01 -0.02 -0.03 0.02 -0.01 19 6 0.07 0.05 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 20 1 0.14 0.25 -0.07 0.00 0.02 0.03 -0.04 -0.06 0.04 21 1 -0.06 0.02 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 22 1 -0.06 0.02 0.00 0.01 0.00 -0.01 0.01 -0.02 0.00 23 1 0.02 -0.07 -0.03 -0.02 -0.03 -0.07 -0.03 -0.11 -0.44 24 1 -0.24 -0.08 -0.05 -0.02 0.02 0.03 0.06 -0.11 -0.41 25 1 -0.29 0.10 -0.01 -0.01 -0.11 0.25 -0.04 0.07 -0.10 26 1 0.03 0.13 -0.07 -0.03 -0.13 0.34 0.05 0.10 -0.18 27 1 0.23 0.00 0.01 0.07 0.01 -0.06 -0.01 -0.01 0.04 28 1 0.25 -0.02 0.01 -0.15 0.02 -0.04 0.13 -0.01 0.02 29 1 0.23 -0.02 0.00 0.09 0.03 -0.05 -0.02 -0.02 0.03 28 29 30 A A A Frequencies -- 847.7935 858.0119 871.9187 Red. masses -- 3.1331 1.2739 1.7467 Frc consts -- 1.3268 0.5526 0.7824 IR Inten -- 9.3408 0.0400 22.4491 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 2 6 -0.04 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 3 6 0.01 0.13 0.01 0.00 -0.02 0.07 0.01 0.02 -0.03 4 6 -0.03 0.14 0.00 0.00 -0.02 0.07 0.00 0.02 -0.03 5 6 0.04 -0.02 0.05 0.00 0.00 0.00 0.00 -0.04 0.09 6 6 -0.04 -0.12 -0.06 0.00 0.02 -0.07 -0.01 0.01 -0.03 7 6 0.00 -0.11 -0.06 0.00 0.01 -0.07 -0.01 0.01 -0.03 8 1 0.09 -0.11 0.06 -0.01 -0.18 0.45 -0.02 -0.10 0.25 9 1 -0.15 -0.08 0.00 -0.03 -0.19 0.45 -0.01 -0.04 0.10 10 6 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.11 11 6 0.04 0.12 -0.08 0.01 0.02 0.00 0.00 0.03 0.07 12 6 0.00 0.10 -0.10 0.00 0.01 -0.01 -0.01 0.04 0.10 13 6 0.04 0.00 0.03 0.01 0.00 0.00 0.00 -0.04 -0.12 14 6 -0.01 -0.11 0.08 0.00 -0.02 0.01 0.01 0.02 0.07 15 6 0.04 -0.12 0.07 0.01 -0.02 0.01 0.01 0.01 0.03 16 1 0.16 -0.14 -0.14 0.02 -0.02 0.00 0.01 -0.05 -0.17 17 1 -0.08 -0.20 -0.29 -0.01 -0.02 -0.01 0.01 -0.12 -0.35 18 8 -0.07 0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 0.02 19 6 -0.04 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 20 1 -0.08 -0.15 0.03 -0.01 -0.02 0.01 0.00 -0.01 -0.02 21 1 0.03 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.01 22 1 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 -0.12 0.18 0.33 -0.01 0.01 0.00 -0.01 -0.19 -0.60 24 1 0.14 0.18 0.28 0.02 0.01 0.00 0.00 -0.14 -0.40 25 1 -0.14 -0.02 0.26 0.00 0.19 -0.45 -0.01 -0.03 0.10 26 1 0.09 -0.03 0.30 0.03 0.19 -0.47 0.01 -0.10 0.26 27 1 0.16 0.01 -0.03 0.00 0.00 0.00 0.07 0.01 -0.04 28 1 0.04 0.01 -0.02 0.02 -0.01 0.00 -0.10 0.02 -0.02 29 1 0.16 0.00 -0.03 0.02 -0.01 0.00 0.04 0.03 -0.03 31 32 33 A A A Frequencies -- 965.9473 976.8954 989.3122 Red. masses -- 1.3473 1.3777 1.3726 Frc consts -- 0.7407 0.7747 0.7915 IR Inten -- 0.3030 0.3257 0.3301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 -0.02 0.03 0.00 -0.02 0.05 0.00 -0.04 0.08 4 6 0.00 0.01 -0.04 0.00 0.03 -0.07 0.00 0.04 -0.08 5 6 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.00 0.00 6 6 0.00 0.01 -0.04 0.01 0.04 -0.08 -0.01 -0.04 0.08 7 6 0.00 -0.02 0.04 -0.01 -0.02 0.07 0.00 0.03 -0.08 8 1 0.02 0.09 -0.23 -0.01 0.14 -0.37 0.00 -0.16 0.43 9 1 -0.02 -0.09 0.23 0.00 -0.19 0.46 0.02 0.16 -0.42 10 6 0.00 0.01 0.03 0.00 -0.01 -0.03 0.00 0.00 0.01 11 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.03 12 6 0.00 0.01 0.02 -0.01 0.01 0.01 0.00 0.01 0.03 13 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.03 0.09 0.01 -0.01 -0.04 0.00 0.00 0.00 15 6 0.00 -0.04 -0.11 0.00 0.03 0.06 0.00 0.00 0.01 16 1 -0.02 0.21 0.63 0.00 -0.12 -0.37 0.01 -0.01 -0.04 17 1 0.00 -0.16 -0.47 0.02 0.07 0.24 0.00 0.01 0.03 18 8 0.00 0.00 0.01 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 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.05 -0.13 -0.02 -0.02 -0.05 0.00 -0.05 -0.15 24 1 0.00 0.06 0.16 0.01 0.00 0.01 0.01 0.06 0.20 25 1 0.01 -0.09 0.20 -0.02 -0.17 0.41 0.01 -0.18 0.46 26 1 0.00 0.07 -0.19 0.03 0.11 -0.31 0.03 0.16 -0.45 27 1 -0.07 -0.01 0.03 -0.04 0.00 0.06 -0.04 -0.01 -0.01 28 1 0.08 -0.02 0.01 0.13 0.00 0.03 0.00 -0.02 -0.01 29 1 -0.02 -0.03 0.03 -0.09 -0.02 0.05 0.03 -0.02 0.00 34 35 36 A A A Frequencies -- 993.7498 1008.4606 1024.6121 Red. masses -- 1.3530 1.3974 4.6845 Frc consts -- 0.7872 0.8373 2.8976 IR Inten -- 0.2187 0.0596 4.6478 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.14 -0.05 0.00 0.00 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.05 -0.02 0.02 -0.01 0.01 3 6 0.01 -0.01 0.03 0.00 0.06 0.03 -0.09 -0.15 -0.07 4 6 0.00 0.02 -0.03 -0.03 0.02 0.01 -0.01 0.05 0.02 5 6 -0.01 -0.01 0.01 0.00 -0.03 -0.01 0.16 -0.01 0.00 6 6 0.00 0.00 0.01 0.03 0.02 0.01 -0.01 -0.05 -0.02 7 6 0.00 0.01 -0.01 0.01 0.06 0.01 -0.07 0.17 0.06 8 1 0.00 -0.02 0.08 0.03 0.05 0.07 -0.03 0.19 0.08 9 1 0.02 0.01 -0.05 0.13 -0.03 -0.03 0.05 -0.09 -0.01 10 6 0.00 -0.01 -0.02 0.00 0.00 0.02 0.17 -0.01 0.00 11 6 0.00 0.04 0.12 0.00 0.00 -0.02 -0.03 -0.12 0.05 12 6 0.00 -0.04 -0.09 0.00 0.00 0.01 -0.07 0.26 -0.09 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 14 6 0.00 0.01 0.02 0.00 0.00 0.00 -0.10 -0.25 0.08 15 6 0.00 -0.01 -0.03 0.00 0.00 -0.01 -0.01 0.13 -0.05 16 1 -0.01 0.05 0.15 0.01 0.02 0.04 0.17 0.22 -0.04 17 1 0.00 -0.03 -0.11 0.01 0.00 -0.01 0.12 -0.40 0.12 18 8 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 -0.01 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 23 1 -0.03 0.15 0.52 -0.01 -0.02 -0.05 0.19 0.41 -0.09 24 1 0.01 -0.24 -0.70 -0.01 0.04 0.08 0.13 -0.23 0.03 25 1 -0.02 -0.08 0.20 -0.13 -0.03 -0.02 0.05 0.08 0.00 26 1 0.03 0.06 -0.17 -0.03 0.09 0.00 -0.05 -0.20 -0.04 27 1 0.04 0.01 0.01 0.63 0.11 0.11 -0.02 0.00 0.02 28 1 0.01 0.02 0.01 -0.01 0.26 0.11 0.03 0.01 0.01 29 1 -0.06 0.01 0.01 -0.60 0.21 0.01 -0.06 0.00 0.02 37 38 39 A A A Frequencies -- 1041.7952 1065.5211 1068.6094 Red. masses -- 2.7842 2.4717 1.5642 Frc consts -- 1.7804 1.6534 1.0524 IR Inten -- 1.3373 0.6801 12.3666 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.02 0.01 -0.01 0.00 -0.06 0.14 2 6 -0.03 0.01 -0.02 -0.02 -0.01 0.01 0.01 0.05 -0.14 3 6 0.05 0.16 0.08 -0.06 0.02 0.00 -0.01 -0.03 0.04 4 6 0.01 -0.13 -0.06 0.01 -0.12 -0.05 0.00 0.01 0.00 5 6 -0.07 0.00 0.00 0.16 -0.01 0.00 0.02 0.00 0.00 6 6 0.02 0.13 0.05 0.02 0.12 0.05 0.00 0.00 -0.01 7 6 0.03 -0.17 -0.06 -0.06 -0.01 -0.01 -0.01 0.00 0.05 8 1 -0.18 -0.27 -0.12 -0.30 -0.13 -0.02 -0.01 0.08 -0.17 9 1 -0.18 0.26 0.08 -0.24 0.29 0.09 0.00 -0.01 0.01 10 6 -0.03 0.01 0.00 0.16 -0.02 0.01 0.02 0.00 0.00 11 6 -0.03 -0.12 0.04 0.03 0.11 -0.03 0.00 0.01 0.00 12 6 0.01 0.08 -0.03 -0.06 0.02 -0.01 -0.01 0.00 0.00 13 6 0.01 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 14 6 0.01 -0.09 0.03 -0.07 0.00 0.00 -0.01 0.00 0.00 15 6 -0.01 0.11 -0.04 0.01 -0.09 0.03 0.00 -0.01 0.00 16 1 0.19 0.22 -0.06 -0.24 -0.23 0.06 -0.03 -0.03 0.01 17 1 0.21 -0.21 0.07 -0.22 0.08 -0.03 -0.03 0.01 0.00 18 8 0.00 0.01 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 19 6 -0.02 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 0.00 20 1 -0.03 -0.03 0.01 0.04 0.04 -0.01 0.00 0.01 0.00 21 1 0.01 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 1 0.27 0.22 -0.05 -0.30 -0.09 0.03 -0.04 -0.01 0.00 24 1 0.14 -0.23 0.06 -0.15 0.23 -0.08 -0.02 0.03 0.00 25 1 -0.20 -0.25 -0.06 -0.26 -0.26 -0.10 -0.01 0.00 0.01 26 1 -0.15 0.30 0.05 -0.28 0.14 0.06 0.00 0.05 -0.17 27 1 0.06 0.00 -0.04 -0.01 0.00 0.03 0.32 0.01 -0.30 28 1 -0.06 0.00 -0.01 0.10 -0.01 0.01 -0.68 0.07 -0.11 29 1 0.07 0.01 -0.03 -0.01 -0.02 0.02 0.36 0.17 -0.22 40 41 42 A A A Frequencies -- 1110.2633 1140.1790 1142.9559 Red. masses -- 4.8741 1.2691 1.3153 Frc consts -- 3.5399 0.9720 1.0124 IR Inten -- 45.7741 2.5345 11.3505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 3 6 -0.02 -0.01 0.00 0.05 0.01 0.00 -0.06 -0.01 -0.01 4 6 0.00 -0.02 -0.01 -0.05 0.01 0.00 0.05 -0.02 -0.01 5 6 0.06 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.02 6 6 0.01 0.01 0.01 0.05 0.01 0.00 -0.05 -0.02 -0.01 7 6 -0.02 0.01 0.00 -0.05 0.01 0.00 0.05 -0.02 0.00 8 1 -0.05 0.00 0.00 -0.32 -0.11 -0.05 0.35 0.13 0.05 9 1 -0.06 0.06 0.01 0.30 -0.14 -0.03 -0.30 0.11 0.07 10 6 0.04 0.00 0.00 0.00 0.02 0.00 0.00 0.03 -0.02 11 6 -0.09 -0.06 0.02 -0.05 0.00 0.00 -0.05 -0.01 0.01 12 6 -0.01 -0.04 0.01 0.05 -0.02 0.01 0.04 -0.03 0.01 13 6 0.23 0.02 -0.01 -0.01 0.02 0.00 -0.01 0.02 -0.01 14 6 -0.01 0.01 0.00 -0.05 -0.01 0.00 -0.05 -0.02 0.01 15 6 -0.06 0.05 -0.02 0.05 -0.03 0.01 0.04 -0.03 0.01 16 1 -0.16 0.01 0.01 0.28 0.09 -0.01 0.24 0.04 -0.05 17 1 -0.22 0.15 -0.06 -0.28 0.12 -0.04 -0.28 0.12 -0.04 18 8 0.16 0.27 -0.08 0.01 0.00 0.00 0.01 0.01 0.00 19 6 -0.21 -0.27 0.08 0.01 -0.01 0.01 0.01 -0.02 0.01 20 1 -0.21 -0.28 0.08 0.03 0.05 -0.02 0.04 0.06 -0.02 21 1 -0.13 -0.21 0.06 -0.04 -0.01 -0.01 -0.04 -0.01 -0.01 22 1 -0.13 -0.21 0.07 -0.05 -0.02 0.01 -0.05 -0.02 0.01 23 1 -0.41 -0.25 0.08 0.38 0.15 -0.04 0.39 0.15 -0.03 24 1 -0.25 0.02 -0.02 -0.34 0.18 -0.05 -0.31 0.14 -0.09 25 1 -0.08 -0.07 0.00 -0.32 -0.12 -0.04 0.30 0.07 0.08 26 1 -0.05 0.01 0.00 0.30 -0.14 -0.04 -0.35 0.16 0.03 27 1 0.01 0.00 0.00 -0.05 0.00 -0.01 0.07 0.01 0.02 28 1 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.00 0.03 0.01 29 1 0.00 0.00 0.00 0.05 -0.02 0.01 -0.06 0.02 -0.01 43 44 45 A A A Frequencies -- 1180.6286 1203.4144 1211.2476 Red. masses -- 1.2832 1.1447 1.1202 Frc consts -- 1.0538 0.9768 0.9683 IR Inten -- 1.2422 34.9907 1.5597 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 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.03 -0.01 4 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.03 -0.03 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.03 0.01 7 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.03 0.02 0.01 8 1 0.00 0.00 0.00 -0.18 -0.09 -0.04 0.43 0.21 0.09 9 1 0.00 0.00 0.00 0.16 -0.10 -0.02 -0.36 0.22 0.08 10 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 11 6 0.00 0.00 0.00 0.03 -0.04 0.01 0.01 -0.02 0.01 12 6 0.00 0.00 0.00 -0.03 -0.02 0.01 -0.01 -0.01 0.00 13 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 -0.05 0.01 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.04 0.02 -0.01 0.02 0.01 0.00 16 1 0.01 0.01 0.00 0.46 0.22 -0.07 0.20 0.09 -0.04 17 1 0.00 -0.01 -0.02 -0.40 0.22 -0.07 -0.14 0.08 -0.03 18 8 0.00 -0.01 -0.06 -0.03 0.00 0.00 -0.02 0.00 0.00 19 6 0.01 0.04 0.13 0.04 0.00 -0.01 0.02 0.00 0.00 20 1 0.02 -0.06 -0.30 0.07 0.09 -0.01 0.04 0.06 -0.01 21 1 0.28 0.47 -0.33 -0.09 -0.04 0.00 -0.05 -0.02 0.00 22 1 -0.34 -0.59 0.00 -0.07 0.02 0.02 -0.04 0.01 0.01 23 1 -0.03 -0.01 0.00 -0.37 -0.19 0.06 -0.14 -0.08 0.02 24 1 0.03 -0.02 0.00 0.31 -0.21 0.07 0.15 -0.10 0.04 25 1 0.00 0.00 0.00 0.17 0.08 0.03 -0.38 -0.19 -0.09 26 1 0.00 0.00 0.00 -0.18 0.11 0.03 0.40 -0.25 -0.08 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 29 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 46 47 48 A A A Frequencies -- 1215.9232 1250.9095 1285.2133 Red. masses -- 1.4214 2.7837 4.9264 Frc consts -- 1.2382 2.5664 4.7943 IR Inten -- 11.9290 3.7273 49.5285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.12 0.01 0.00 0.00 -0.03 -0.01 2 6 0.00 0.00 0.00 0.33 -0.02 0.00 0.00 0.12 0.05 3 6 0.00 0.00 0.00 0.07 0.00 0.00 0.06 -0.08 -0.03 4 6 0.00 0.00 0.00 -0.08 0.07 0.03 -0.06 -0.07 -0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.22 0.10 6 6 0.00 0.00 0.00 -0.09 -0.06 -0.03 0.07 -0.08 -0.03 7 6 0.00 0.00 0.00 0.07 0.00 0.00 -0.08 -0.06 -0.03 8 1 -0.02 -0.01 0.00 -0.27 -0.17 -0.08 0.14 0.04 0.03 9 1 0.04 -0.02 -0.01 -0.41 0.11 0.04 0.23 -0.18 -0.07 10 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 0.26 -0.10 11 6 0.02 0.01 0.00 0.00 -0.01 0.00 0.05 -0.12 0.04 12 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.08 0.02 13 6 -0.06 0.04 -0.01 0.01 0.00 0.00 0.16 0.15 -0.05 14 6 0.02 -0.03 0.01 0.00 0.00 0.00 0.12 -0.11 0.04 15 6 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.13 -0.07 0.03 16 1 -0.08 -0.06 0.02 0.02 0.01 -0.02 -0.40 -0.20 0.06 17 1 0.26 -0.18 0.06 -0.04 0.02 -0.01 -0.25 0.10 -0.04 18 8 -0.02 0.07 -0.02 -0.01 0.00 0.00 -0.10 -0.05 0.01 19 6 0.09 -0.10 0.02 0.01 0.00 0.00 0.03 0.07 -0.02 20 1 0.34 0.60 -0.16 0.01 0.01 0.00 -0.06 -0.16 0.05 21 1 -0.41 -0.16 -0.03 -0.02 0.00 0.00 -0.04 0.01 0.02 22 1 -0.37 -0.04 0.11 -0.02 0.00 0.00 -0.04 0.00 -0.02 23 1 0.01 0.01 0.00 -0.03 -0.02 0.00 0.10 -0.01 0.00 24 1 0.03 0.01 0.00 0.00 0.00 0.02 0.01 -0.12 0.03 25 1 0.01 0.00 0.00 -0.42 -0.07 -0.05 -0.27 -0.19 -0.07 26 1 -0.01 0.01 0.00 -0.24 0.20 0.06 -0.22 0.08 0.03 27 1 0.00 0.00 0.00 -0.31 -0.05 -0.01 0.10 0.01 0.03 28 1 0.00 0.00 0.00 -0.25 0.03 -0.04 0.00 0.09 0.04 29 1 0.00 0.00 0.00 -0.29 0.06 0.03 -0.10 0.04 -0.01 49 50 51 A A A Frequencies -- 1303.7632 1320.3602 1335.2758 Red. masses -- 5.0070 3.0848 2.0457 Frc consts -- 5.0145 3.1686 2.1490 IR Inten -- 104.0531 36.9840 80.7611 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 0.01 0.02 0.01 -0.01 0.03 0.01 2 6 -0.02 -0.19 -0.07 -0.03 -0.08 -0.03 0.01 -0.11 -0.04 3 6 -0.11 0.10 0.04 -0.09 -0.02 -0.01 0.02 0.02 0.01 4 6 0.12 0.09 0.04 0.11 0.04 0.02 0.03 0.02 0.01 5 6 -0.03 -0.23 -0.08 0.21 -0.06 -0.01 -0.10 0.05 0.02 6 6 -0.11 0.11 0.04 0.01 0.01 0.01 -0.09 0.04 0.01 7 6 0.13 0.08 0.03 -0.01 0.07 0.03 0.02 -0.02 -0.01 8 1 -0.10 -0.02 -0.02 -0.19 0.00 -0.01 0.45 0.17 0.07 9 1 0.04 0.02 0.01 -0.07 0.06 0.03 0.48 -0.30 -0.09 10 6 0.02 0.06 0.00 -0.20 0.10 -0.03 0.11 0.03 -0.02 11 6 0.04 -0.09 0.03 0.01 0.01 0.00 0.07 -0.02 0.01 12 6 -0.02 -0.02 0.00 -0.04 -0.09 0.03 -0.05 0.01 0.00 13 6 0.22 0.12 -0.04 -0.09 0.07 -0.02 -0.10 0.07 -0.02 14 6 0.12 -0.09 0.03 0.06 0.03 -0.01 -0.05 -0.02 0.01 15 6 -0.12 0.01 -0.01 -0.08 -0.08 0.02 0.02 -0.04 0.02 16 1 -0.04 0.06 0.00 0.34 0.13 -0.03 0.10 -0.02 0.00 17 1 -0.11 0.05 -0.02 0.24 -0.08 0.02 0.05 -0.09 0.03 18 8 -0.16 -0.05 0.01 0.09 0.00 0.00 0.08 0.00 0.00 19 6 0.07 0.07 -0.02 -0.06 -0.01 0.01 -0.05 -0.02 0.01 20 1 0.02 -0.05 0.02 -0.07 -0.06 0.01 -0.05 -0.03 0.00 21 1 -0.16 -0.02 0.01 0.14 0.03 0.01 0.13 0.03 0.00 22 1 -0.15 -0.01 0.00 0.14 0.01 -0.03 0.13 0.02 -0.02 23 1 -0.16 -0.10 0.03 0.32 0.08 -0.03 -0.18 -0.06 0.02 24 1 -0.58 0.28 -0.09 0.37 -0.21 0.07 -0.07 0.07 -0.02 25 1 0.05 0.05 0.04 -0.33 -0.17 -0.07 -0.32 -0.14 -0.07 26 1 0.16 -0.06 -0.02 -0.26 0.08 0.02 -0.22 0.17 0.06 27 1 -0.13 -0.02 -0.05 -0.04 -0.01 -0.03 -0.08 0.00 -0.04 28 1 0.01 -0.14 -0.06 0.00 -0.06 -0.03 -0.01 -0.10 -0.04 29 1 0.14 -0.07 0.03 0.06 -0.02 0.01 0.06 -0.05 0.03 52 53 54 A A A Frequencies -- 1339.2420 1347.4866 1417.3718 Red. masses -- 1.4310 2.3852 1.2830 Frc consts -- 1.5122 2.5517 1.5186 IR Inten -- 2.9182 84.9981 0.1373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 -0.02 -0.01 0.15 0.00 -0.01 2 6 0.00 -0.06 -0.02 0.02 0.07 0.03 -0.03 0.00 0.00 3 6 -0.02 0.02 0.01 -0.03 0.04 0.01 -0.01 0.01 0.00 4 6 0.03 0.02 0.01 -0.05 -0.02 -0.01 0.00 -0.01 0.00 5 6 -0.02 -0.03 0.00 -0.08 -0.08 -0.02 0.00 0.00 0.00 6 6 -0.04 0.02 0.01 -0.01 0.00 0.00 0.01 0.01 0.00 7 6 0.03 0.01 0.01 0.07 0.00 0.00 -0.01 -0.01 0.00 8 1 0.06 0.03 0.01 -0.32 -0.19 -0.08 0.05 0.02 0.01 9 1 0.13 -0.07 -0.03 -0.27 0.14 0.06 0.03 -0.01 0.00 10 6 0.02 0.06 -0.02 0.10 0.14 -0.03 0.00 0.00 0.00 11 6 -0.04 0.03 -0.01 0.08 -0.03 0.01 0.00 0.00 0.00 12 6 -0.03 0.00 0.00 -0.11 -0.04 0.01 0.00 0.00 0.00 13 6 0.00 -0.11 0.04 -0.11 0.09 -0.03 0.00 0.00 0.00 14 6 0.01 -0.01 0.00 0.00 -0.06 0.02 0.00 0.00 0.00 15 6 0.06 0.03 -0.01 0.00 -0.06 0.02 0.00 0.00 0.00 16 1 -0.47 -0.22 0.07 -0.02 -0.09 0.02 0.00 0.00 0.00 17 1 -0.40 0.24 -0.08 -0.17 0.03 -0.01 0.00 0.00 0.00 18 8 -0.01 0.03 -0.01 0.10 0.00 0.00 0.00 0.00 0.00 19 6 0.02 -0.01 0.00 -0.05 -0.02 0.01 0.00 0.00 0.00 20 1 0.03 0.01 0.00 -0.06 -0.06 0.01 0.00 0.00 0.00 21 1 -0.07 -0.02 -0.02 0.14 0.04 0.00 0.00 0.00 0.00 22 1 -0.07 0.00 0.02 0.14 0.02 -0.02 0.00 0.00 0.00 23 1 0.33 0.18 -0.05 0.07 0.05 -0.02 0.00 0.00 0.00 24 1 0.44 -0.26 0.09 0.14 -0.06 0.02 0.00 0.00 0.00 25 1 -0.10 -0.04 -0.02 0.42 0.20 0.09 0.04 0.01 0.00 26 1 -0.02 0.02 0.01 0.47 -0.25 -0.08 0.04 -0.02 -0.01 27 1 -0.04 0.00 -0.02 0.04 0.00 0.04 -0.49 -0.20 0.10 28 1 0.00 -0.05 -0.02 0.00 0.07 0.03 -0.55 0.11 -0.24 29 1 0.03 -0.02 0.01 -0.05 0.03 -0.02 -0.49 0.09 0.24 55 56 57 A A A Frequencies -- 1445.2476 1470.8223 1481.9565 Red. masses -- 2.7078 2.5691 1.1977 Frc consts -- 3.3324 3.2746 1.5497 IR Inten -- 2.7307 1.0546 12.0399 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.02 0.00 -0.05 -0.02 0.00 0.01 0.00 2 6 0.00 -0.09 -0.03 0.01 0.08 0.03 0.00 -0.01 0.00 3 6 0.15 0.00 0.01 -0.05 -0.02 -0.01 0.00 0.01 0.00 4 6 -0.14 0.03 0.01 0.07 -0.01 0.00 -0.01 0.00 0.00 5 6 -0.01 -0.09 -0.04 0.00 0.07 0.01 0.00 0.00 0.00 6 6 0.13 0.02 0.01 -0.08 0.01 0.00 0.00 0.00 0.00 7 6 -0.15 0.01 0.00 0.05 -0.04 -0.01 0.00 0.00 0.00 8 1 0.30 0.24 0.10 -0.04 -0.09 -0.03 0.01 0.01 0.00 9 1 -0.18 0.23 0.07 0.17 -0.15 -0.06 0.00 0.00 0.00 10 6 0.02 -0.03 0.03 0.02 -0.12 0.03 0.02 0.01 0.00 11 6 0.09 0.02 -0.01 0.13 0.04 -0.01 -0.01 0.01 0.00 12 6 -0.12 -0.01 0.00 -0.15 0.02 -0.01 -0.01 -0.02 0.01 13 6 -0.02 -0.02 0.01 -0.03 -0.10 0.03 -0.01 0.02 -0.01 14 6 0.10 -0.02 0.01 0.13 0.02 0.00 -0.05 0.02 -0.01 15 6 -0.08 0.01 -0.01 -0.13 0.02 -0.01 0.02 -0.02 0.01 16 1 0.13 0.13 -0.03 0.26 0.22 -0.07 0.05 -0.01 0.00 17 1 -0.20 0.17 -0.06 -0.18 0.21 -0.07 0.15 -0.10 0.03 18 8 0.02 0.02 -0.01 0.02 0.03 -0.01 0.03 0.01 0.00 19 6 0.00 -0.01 0.00 0.03 0.00 0.00 0.06 0.08 -0.03 20 1 -0.01 -0.05 0.01 -0.04 -0.17 0.05 -0.15 -0.48 0.18 21 1 -0.04 0.00 -0.02 -0.16 -0.02 -0.02 -0.35 -0.30 0.32 22 1 -0.04 0.02 0.02 -0.16 -0.01 0.03 -0.39 -0.42 -0.09 23 1 0.21 0.16 -0.05 0.23 0.23 -0.07 0.04 0.01 0.00 24 1 -0.03 0.11 -0.03 -0.11 0.20 -0.07 0.08 -0.04 0.01 25 1 0.23 0.22 0.08 -0.14 -0.11 -0.06 0.03 0.02 0.01 26 1 -0.26 0.26 0.10 0.07 -0.11 -0.04 0.02 0.00 0.00 27 1 0.03 0.03 -0.14 -0.12 -0.05 0.19 0.02 0.01 -0.02 28 1 -0.01 -0.27 -0.12 0.02 0.37 0.16 0.00 -0.05 -0.02 29 1 -0.02 -0.11 0.13 0.09 0.14 -0.19 -0.02 -0.02 0.03 58 59 60 A A A Frequencies -- 1492.1501 1501.3175 1505.3179 Red. masses -- 1.0468 1.1908 1.0447 Frc consts -- 1.3732 1.5814 1.3948 IR Inten -- 7.0449 12.0102 9.4343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 0.00 2 6 0.01 0.01 -0.02 0.00 -0.04 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.06 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.03 0.02 0.01 0.00 0.00 0.00 7 6 0.01 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.01 -0.01 0.10 0.07 0.04 -0.01 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 0.05 0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.05 -0.04 0.02 0.00 0.01 0.00 17 1 0.00 0.00 0.00 0.02 -0.03 0.01 -0.02 0.01 -0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.05 20 1 0.00 0.00 0.00 0.00 0.04 0.02 0.02 0.30 0.63 21 1 0.00 0.00 0.00 0.05 -0.04 0.06 0.55 -0.02 0.15 22 1 0.00 0.00 0.00 0.01 -0.06 -0.02 -0.41 -0.08 0.02 23 1 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.03 -0.04 0.02 -0.01 0.01 0.00 25 1 -0.01 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 26 1 -0.02 0.01 0.00 -0.09 0.08 0.02 0.00 0.00 0.00 27 1 0.24 0.17 0.59 -0.33 -0.09 0.36 0.02 0.00 -0.02 28 1 -0.32 0.07 -0.13 0.01 0.61 0.26 0.00 -0.03 -0.01 29 1 0.21 -0.56 0.27 0.32 0.17 -0.31 -0.01 -0.01 0.01 61 62 63 A A A Frequencies -- 1514.1714 1552.1735 1582.5278 Red. masses -- 1.0624 2.5210 3.1601 Frc consts -- 1.4351 3.5785 4.6628 IR Inten -- 32.6090 202.9729 33.7669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 2 6 0.00 0.01 0.00 0.13 -0.01 0.00 -0.13 0.01 0.00 3 6 0.00 0.00 0.00 -0.05 0.07 0.03 0.08 -0.08 -0.03 4 6 0.00 0.00 0.00 -0.09 -0.07 -0.03 0.07 0.07 0.03 5 6 0.00 0.01 0.00 0.10 0.00 0.00 -0.18 0.01 0.00 6 6 -0.01 0.00 0.00 -0.08 0.08 0.03 0.05 -0.07 -0.03 7 6 0.00 0.00 0.00 -0.06 -0.07 -0.03 0.09 0.06 0.03 8 1 0.00 -0.01 0.00 0.30 0.09 0.04 -0.28 -0.10 -0.04 9 1 0.01 -0.01 0.00 0.31 -0.14 -0.04 -0.27 0.11 0.05 10 6 0.00 -0.01 0.00 0.08 -0.01 0.00 0.17 -0.02 0.01 11 6 0.01 0.00 0.00 -0.09 0.08 -0.02 -0.06 0.08 -0.03 12 6 -0.01 0.00 0.00 -0.05 -0.07 0.02 -0.09 -0.08 0.03 13 6 0.01 -0.01 0.00 0.13 0.01 0.00 0.16 0.01 0.00 14 6 0.02 0.00 0.00 -0.05 0.06 -0.02 -0.08 0.06 -0.02 15 6 -0.01 0.01 0.00 -0.07 -0.06 0.02 -0.05 -0.05 0.02 16 1 0.00 0.02 -0.01 0.26 0.10 -0.03 0.27 0.08 -0.04 17 1 -0.06 0.05 -0.01 0.29 -0.13 0.04 0.29 -0.15 0.05 18 8 -0.02 0.01 0.00 -0.04 -0.01 0.00 -0.04 -0.01 0.00 19 6 -0.04 0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 20 1 0.11 0.34 -0.26 0.03 0.11 -0.03 0.02 0.09 -0.03 21 1 0.17 -0.31 0.45 0.08 0.07 -0.08 0.07 0.05 -0.05 22 1 0.39 -0.52 -0.22 0.07 0.10 0.02 0.07 0.07 0.02 23 1 0.03 0.02 -0.01 0.27 0.07 -0.02 0.29 0.10 -0.03 24 1 -0.01 0.02 -0.01 0.29 -0.15 0.04 0.30 -0.12 0.06 25 1 0.00 -0.01 0.00 0.32 0.11 0.05 -0.30 -0.09 -0.06 26 1 0.01 -0.01 0.00 0.30 -0.12 -0.04 -0.28 0.12 0.04 27 1 0.02 0.01 -0.02 -0.01 0.01 0.01 0.02 -0.01 -0.01 28 1 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.02 0.00 0.00 29 1 -0.02 -0.01 0.02 -0.02 -0.01 0.00 0.01 0.01 0.00 64 65 66 A A A Frequencies -- 1633.1154 1654.0334 1689.9293 Red. masses -- 6.1098 7.1591 6.2590 Frc consts -- 9.6008 11.5397 10.5316 IR Inten -- 2.6959 8.7262 43.6623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.00 0.00 2 6 0.02 0.29 0.11 0.01 0.20 0.08 -0.14 0.00 0.00 3 6 0.06 -0.17 -0.06 0.06 -0.12 -0.05 0.18 -0.05 -0.02 4 6 0.10 0.15 0.06 0.05 0.12 0.05 -0.19 -0.04 -0.02 5 6 0.00 -0.23 -0.09 -0.01 -0.23 -0.07 0.17 0.00 0.01 6 6 -0.09 0.16 0.06 -0.05 0.13 0.04 -0.18 0.05 0.02 7 6 -0.08 -0.17 -0.07 -0.07 -0.11 -0.05 0.19 0.05 0.02 8 1 0.24 -0.03 0.00 0.17 -0.01 0.00 -0.18 -0.13 -0.05 9 1 0.28 -0.04 -0.02 0.16 0.01 0.02 0.16 -0.15 -0.07 10 6 -0.02 -0.13 0.05 0.01 0.30 -0.08 -0.20 -0.03 0.01 11 6 -0.08 0.10 -0.03 0.10 -0.18 0.05 0.23 -0.06 0.02 12 6 -0.02 -0.11 0.04 0.04 0.16 -0.05 -0.24 -0.06 0.02 13 6 -0.01 0.23 -0.07 0.02 -0.32 0.10 0.15 0.02 -0.01 14 6 0.04 -0.14 0.04 -0.11 0.20 -0.07 -0.20 0.04 -0.01 15 6 0.09 0.11 -0.04 -0.07 -0.17 0.05 0.23 0.07 -0.03 16 1 -0.23 -0.04 0.03 0.25 -0.03 0.02 -0.25 -0.15 0.06 17 1 -0.20 -0.01 0.00 0.33 -0.03 0.01 0.15 -0.17 0.06 18 8 0.01 -0.02 0.01 -0.02 0.03 -0.01 -0.01 0.00 0.00 19 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 20 1 -0.03 -0.05 0.02 0.04 0.07 -0.02 0.00 0.04 -0.01 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.03 -0.04 22 1 0.00 0.01 0.00 0.00 0.00 0.01 0.04 0.04 0.01 23 1 0.10 -0.07 0.02 -0.17 0.08 -0.02 0.20 0.17 -0.06 24 1 0.19 -0.05 0.04 -0.26 0.03 -0.01 -0.20 0.21 -0.08 25 1 -0.26 -0.01 -0.03 -0.15 0.03 0.02 0.18 0.13 0.07 26 1 -0.22 -0.02 -0.01 -0.18 0.01 0.00 -0.16 0.15 0.05 27 1 0.21 0.04 -0.08 0.13 0.03 -0.05 0.00 -0.01 -0.01 28 1 -0.02 -0.13 -0.06 -0.01 -0.07 -0.03 0.03 0.00 0.01 29 1 -0.20 -0.02 0.10 -0.12 -0.01 0.05 0.01 0.02 -0.01 67 68 69 A A A Frequencies -- 1691.7526 3036.4733 3053.7401 Red. masses -- 6.2931 1.0333 1.0356 Frc consts -- 10.6118 5.6133 5.6901 IR Inten -- 35.6190 48.6411 26.6812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 2 6 0.18 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.24 0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.23 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.13 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.22 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.24 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.22 0.17 0.07 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 -0.18 0.18 0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.11 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.19 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.21 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.14 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.18 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.19 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.19 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.14 -0.15 0.05 -0.01 -0.02 0.01 0.00 0.00 0.00 18 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 0.00 -0.01 -0.05 0.01 0.00 0.00 0.00 20 1 0.00 0.04 -0.01 0.33 -0.11 0.04 0.00 0.00 0.00 21 1 0.04 0.02 -0.03 -0.11 0.50 0.42 0.00 0.00 0.00 22 1 0.04 0.04 0.01 -0.11 0.18 -0.63 0.00 0.00 0.00 23 1 0.18 0.15 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.15 0.17 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.19 -0.16 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.22 -0.19 -0.07 0.00 0.00 0.00 0.00 0.01 0.00 27 1 -0.01 0.01 0.02 0.00 0.00 0.00 -0.17 0.51 -0.06 28 1 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.21 -0.22 0.52 29 1 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.21 -0.32 -0.44 70 71 72 A A A Frequencies -- 3103.2301 3118.8268 3130.7416 Red. masses -- 1.1063 1.1011 1.1029 Frc consts -- 6.2770 6.3103 6.3692 IR Inten -- 23.7223 8.4007 8.9817 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.09 0.00 0.09 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.03 0.09 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.14 -0.54 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.13 0.20 -0.66 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 26 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.02 0.01 27 1 0.00 0.00 0.00 -0.09 0.26 -0.01 0.26 -0.75 0.09 28 1 0.00 0.00 0.00 0.28 0.28 -0.67 -0.05 -0.03 0.13 29 1 0.00 0.00 0.00 -0.21 -0.32 -0.40 -0.22 -0.31 -0.44 73 74 75 A A A Frequencies -- 3157.6840 3165.1248 3165.5491 Red. masses -- 1.1018 1.0880 1.0882 Frc consts -- 6.4728 6.4220 6.4248 IR Inten -- 15.7085 16.4608 3.9485 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 0.00 0.00 0.03 0.04 0.02 0.03 0.04 0.02 4 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.01 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 0.02 0.03 0.01 -0.01 -0.02 -0.01 7 6 0.00 0.00 0.00 0.02 -0.04 -0.02 -0.02 0.04 0.02 8 1 0.00 0.00 0.00 -0.28 0.51 0.19 0.26 -0.48 -0.18 9 1 0.00 0.00 0.00 -0.22 -0.33 -0.14 0.18 0.27 0.12 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.00 -0.03 0.05 -0.02 0.03 -0.05 0.02 17 1 0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.08 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.89 -0.29 0.10 0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.03 -0.17 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 -0.05 0.22 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 24 1 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.01 25 1 0.00 0.00 0.00 -0.15 0.28 0.11 -0.15 0.28 0.11 26 1 0.00 0.00 0.00 -0.30 -0.46 -0.19 -0.34 -0.52 -0.22 27 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 76 77 78 A A A Frequencies -- 3179.2610 3182.9012 3184.9547 Red. masses -- 1.0917 1.0930 1.0948 Frc consts -- 6.5016 6.5240 6.5432 IR Inten -- 2.8144 10.3740 0.1217 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 0.00 0.00 -0.01 -0.02 -0.01 0.02 0.03 0.01 4 6 -0.01 0.01 0.00 0.02 -0.04 -0.02 -0.03 0.05 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 0.01 -0.03 -0.04 -0.02 -0.02 -0.03 -0.02 7 6 -0.01 0.02 0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 8 1 0.15 -0.27 -0.10 -0.13 0.24 0.09 -0.15 0.27 0.10 9 1 -0.20 -0.29 -0.13 0.29 0.43 0.19 0.27 0.39 0.17 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 -0.06 0.02 0.02 -0.03 0.01 0.01 -0.02 0.01 16 1 -0.38 0.71 -0.25 -0.20 0.37 -0.13 -0.11 0.20 -0.07 17 1 -0.06 -0.09 0.03 -0.03 -0.05 0.02 -0.02 -0.03 0.01 18 8 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 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.02 -0.01 -0.02 0.04 -0.01 0.01 -0.02 0.01 24 1 0.00 0.01 0.00 -0.04 -0.06 0.02 0.05 0.07 -0.02 25 1 0.05 -0.09 -0.04 -0.26 0.46 0.19 0.30 -0.54 -0.22 26 1 -0.02 -0.04 -0.01 0.15 0.22 0.09 -0.20 -0.29 -0.12 27 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3196.8210 3211.1717 3233.4951 Red. masses -- 1.0881 1.0954 1.0917 Frc consts -- 6.5520 6.6549 6.7250 IR Inten -- 3.9485 2.0410 5.2200 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.04 -0.02 0.04 0.05 -0.02 0.00 0.00 0.00 12 6 0.03 -0.06 0.02 -0.03 0.05 -0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.07 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 16 1 0.02 -0.03 0.01 -0.01 0.02 -0.01 -0.06 0.11 -0.04 17 1 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.52 0.80 -0.26 18 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 23 1 -0.35 0.64 -0.21 0.30 -0.54 0.18 0.00 0.00 0.00 24 1 -0.34 -0.51 0.18 -0.41 -0.60 0.21 -0.01 -0.02 0.01 25 1 0.05 -0.09 -0.04 0.03 -0.05 -0.02 0.00 0.00 0.00 26 1 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 198.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 696.032687567.483288093.41638 X 0.99998 0.00608 -0.00175 Y -0.00608 0.99998 0.00098 Z 0.00176 -0.00097 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) 0.12444 0.01145 0.01070 Rotational constants (GHZ): 2.59290 0.23849 0.22299 Zero-point vibrational energy 636927.7 (Joules/Mol) 152.22938 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.48 83.86 98.61 113.47 139.63 (Kelvin) 229.73 318.86 352.07 390.72 413.40 484.76 558.54 602.98 622.16 631.96 690.80 755.84 800.90 810.81 932.62 948.70 970.21 1061.65 1088.00 1169.07 1198.29 1211.50 1219.78 1234.49 1254.50 1389.78 1405.53 1423.40 1429.78 1450.95 1474.19 1498.91 1533.05 1537.49 1597.42 1640.46 1644.46 1698.66 1731.44 1742.71 1749.44 1799.78 1849.13 1875.82 1899.70 1921.16 1926.87 1938.73 2039.28 2079.39 2116.18 2132.20 2146.87 2160.06 2165.81 2178.55 2233.23 2276.90 2349.69 2379.78 2431.43 2434.05 4368.80 4393.65 4464.85 4487.29 4504.43 4543.20 4553.90 4554.51 4574.24 4579.48 4582.43 4599.51 4620.15 4652.27 Zero-point correction= 0.242593 (Hartree/Particle) Thermal correction to Energy= 0.255865 Thermal correction to Enthalpy= 0.256809 Thermal correction to Gibbs Free Energy= 0.201802 Sum of electronic and zero-point Energies= -616.812612 Sum of electronic and thermal Energies= -616.799340 Sum of electronic and thermal Enthalpies= -616.798396 Sum of electronic and thermal Free Energies= -616.853403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 160.558 51.196 115.773 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.756 Rotational 0.889 2.981 32.122 Vibrational 158.780 45.234 41.895 Vibration 1 0.595 1.980 5.161 Vibration 2 0.596 1.974 4.514 Vibration 3 0.598 1.969 4.195 Vibration 4 0.600 1.963 3.919 Vibration 5 0.603 1.951 3.513 Vibration 6 0.622 1.892 2.554 Vibration 7 0.648 1.808 1.946 Vibration 8 0.660 1.772 1.768 Vibration 9 0.675 1.726 1.586 Vibration 10 0.685 1.697 1.490 Vibration 11 0.718 1.602 1.227 Vibration 12 0.756 1.495 1.007 Vibration 13 0.782 1.429 0.895 Vibration 14 0.793 1.400 0.851 Vibration 15 0.799 1.385 0.829 Vibration 16 0.836 1.294 0.710 Vibration 17 0.880 1.194 0.598 Vibration 18 0.912 1.125 0.531 Vibration 19 0.919 1.110 0.517 Q Log10(Q) Ln(Q) Total Bot 0.150566D-92 -92.822274 -213.731185 Total V=0 0.578767D+19 18.762504 43.202261 Vib (Bot) 0.587796-107 -107.230774 -246.907981 Vib (Bot) 1 0.492089D+01 0.692043 1.593489 Vib (Bot) 2 0.354362D+01 0.549447 1.265149 Vib (Bot) 3 0.300981D+01 0.478539 1.101876 Vib (Bot) 4 0.261185D+01 0.416948 0.960059 Vib (Bot) 5 0.211588D+01 0.325490 0.749469 Vib (Bot) 6 0.126629D+01 0.102534 0.236093 Vib (Bot) 7 0.891919D+00 -0.049674 -0.114380 Vib (Bot) 8 0.799581D+00 -0.097138 -0.223668 Vib (Bot) 9 0.711099D+00 -0.148070 -0.340943 Vib (Bot) 10 0.666518D+00 -0.176188 -0.405688 Vib (Bot) 11 0.552183D+00 -0.257917 -0.593875 Vib (Bot) 12 0.463053D+00 -0.334369 -0.769914 Vib (Bot) 13 0.419266D+00 -0.377510 -0.869249 Vib (Bot) 14 0.402171D+00 -0.395589 -0.910877 Vib (Bot) 15 0.393810D+00 -0.404713 -0.931887 Vib (Bot) 16 0.348293D+00 -0.458055 -1.054710 Vib (Bot) 17 0.305751D+00 -0.514632 -1.184983 Vib (Bot) 18 0.280115D+00 -0.552664 -1.272555 Vib (Bot) 19 0.274845D+00 -0.560913 -1.291549 Vib (V=0) 0.225946D+05 4.354004 10.025465 Vib (V=0) 1 0.544622D+01 0.736095 1.694922 Vib (V=0) 2 0.407872D+01 0.610524 1.405783 Vib (V=0) 3 0.355105D+01 0.550357 1.267245 Vib (V=0) 4 0.315928D+01 0.499588 1.150343 Vib (V=0) 5 0.267415D+01 0.427186 0.983632 Vib (V=0) 6 0.186143D+01 0.269847 0.621346 Vib (V=0) 7 0.152251D+01 0.182559 0.420358 Vib (V=0) 8 0.144304D+01 0.159279 0.366754 Vib (V=0) 9 0.136929D+01 0.136495 0.314291 Vib (V=0) 10 0.133321D+01 0.124900 0.287593 Vib (V=0) 11 0.124492D+01 0.095142 0.219072 Vib (V=0) 12 0.118148D+01 0.072427 0.166770 Vib (V=0) 13 0.115252D+01 0.061649 0.141952 Vib (V=0) 14 0.114167D+01 0.057541 0.132493 Vib (V=0) 15 0.113646D+01 0.055556 0.127922 Vib (V=0) 16 0.110935D+01 0.045069 0.103775 Vib (V=0) 17 0.108608D+01 0.035860 0.082570 Vib (V=0) 18 0.107312D+01 0.030648 0.070569 Vib (V=0) 19 0.107056D+01 0.029611 0.068183 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.109596D+09 8.039797 18.512316 Rotational 0.233724D+07 6.368703 14.664480 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001791 0.000001559 -0.000001913 2 6 -0.000012725 -0.000001379 -0.000001535 3 6 -0.000001112 -0.000004373 0.000008587 4 6 0.000002081 -0.000006272 -0.000012845 5 6 -0.000016014 0.000000203 -0.000001912 6 6 0.000002742 0.000001266 0.000014231 7 6 0.000001321 0.000003028 -0.000010157 8 1 -0.000006851 0.000006031 0.000003919 9 1 -0.000002829 0.000006292 0.000003224 10 6 0.000003534 0.000001220 0.000002218 11 6 0.000003764 -0.000004014 0.000005210 12 6 0.000001484 -0.000008465 -0.000012467 13 6 0.000016313 0.000009680 0.000012879 14 6 0.000000982 0.000003551 -0.000001868 15 6 0.000000991 0.000000781 0.000000037 16 1 -0.000002747 0.000003937 0.000000667 17 1 0.000002024 0.000004114 0.000004070 18 8 0.000004304 -0.000004272 -0.000007167 19 6 0.000009655 0.000004320 0.000001963 20 1 0.000010221 0.000003724 -0.000000107 21 1 0.000007000 0.000005633 0.000002474 22 1 0.000003349 -0.000000348 -0.000000152 23 1 0.000010781 -0.000003381 -0.000001699 24 1 0.000006754 -0.000005046 -0.000002921 25 1 -0.000001671 -0.000006278 -0.000001342 26 1 -0.000006298 -0.000006551 -0.000004418 27 1 -0.000013819 -0.000000575 0.000001342 28 1 -0.000007334 -0.000000920 -0.000000927 29 1 -0.000014111 -0.000003466 0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016313 RMS 0.000006223 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009020 RMS 0.000002160 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00030 0.00287 0.00617 0.01368 0.01622 Eigenvalues --- 0.01648 0.01738 0.01757 0.01810 0.01935 Eigenvalues --- 0.02023 0.02167 0.02249 0.02299 0.02364 Eigenvalues --- 0.02511 0.02634 0.02684 0.02768 0.02792 Eigenvalues --- 0.02830 0.03176 0.05651 0.05858 0.08705 Eigenvalues --- 0.08767 0.10865 0.11269 0.11387 0.11555 Eigenvalues --- 0.11784 0.11953 0.12170 0.12584 0.12763 Eigenvalues --- 0.13412 0.13855 0.14650 0.17375 0.17952 Eigenvalues --- 0.18538 0.18697 0.19025 0.19123 0.19337 Eigenvalues --- 0.19718 0.19872 0.20109 0.21762 0.22827 Eigenvalues --- 0.27955 0.29006 0.31952 0.33144 0.33367 Eigenvalues --- 0.33451 0.33876 0.34110 0.34466 0.34883 Eigenvalues --- 0.34947 0.35348 0.35643 0.35680 0.35818 Eigenvalues --- 0.35954 0.36220 0.36527 0.37141 0.39179 Eigenvalues --- 0.41340 0.42604 0.42778 0.43727 0.47007 Eigenvalues --- 0.47490 0.48058 0.48369 0.51811 0.52392 Eigenvalues --- 0.57265 Angle between quadratic step and forces= 70.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84404 0.00000 0.00000 0.00000 0.00000 2.84404 R2 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R3 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R4 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06063 R5 2.63159 0.00001 0.00000 0.00002 0.00002 2.63161 R6 2.63072 0.00000 0.00000 -0.00002 -0.00002 2.63069 R7 2.61974 -0.00001 0.00000 -0.00003 -0.00003 2.61971 R8 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R9 2.63702 0.00001 0.00000 0.00003 0.00003 2.63705 R10 2.04810 0.00000 0.00000 0.00000 0.00000 2.04811 R11 2.63614 -0.00001 0.00000 -0.00003 -0.00003 2.63611 R12 2.79853 0.00000 0.00000 0.00000 0.00000 2.79853 R13 2.62058 0.00001 0.00000 0.00003 0.00003 2.62061 R14 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R15 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R16 2.64463 0.00000 0.00000 0.00000 0.00000 2.64463 R17 2.62750 0.00000 0.00000 0.00000 0.00000 2.62750 R18 2.60747 -0.00001 0.00000 -0.00001 -0.00001 2.60745 R19 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R20 2.63602 0.00000 0.00000 -0.00001 -0.00001 2.63601 R21 2.04559 0.00000 0.00000 0.00001 0.00001 2.04559 R22 2.62744 0.00000 0.00000 0.00002 0.00002 2.62745 R23 2.56722 -0.00001 0.00000 -0.00003 -0.00003 2.56720 R24 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R25 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R26 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R27 2.66646 0.00000 0.00000 0.00000 0.00000 2.66645 R28 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 R29 2.06671 0.00000 0.00000 0.00000 0.00000 2.06672 R30 2.06657 0.00000 0.00000 0.00001 0.00001 2.06658 A1 1.94144 0.00000 0.00000 -0.00003 -0.00003 1.94142 A2 1.93289 0.00000 0.00000 0.00002 0.00002 1.93291 A3 1.94004 0.00000 0.00000 -0.00001 -0.00001 1.94003 A4 1.87906 0.00000 0.00000 0.00000 0.00000 1.87907 A5 1.89037 0.00000 0.00000 -0.00001 -0.00001 1.89036 A6 1.87756 0.00000 0.00000 0.00002 0.00002 1.87758 A7 2.11134 0.00000 0.00000 0.00001 0.00001 2.11135 A8 2.11438 0.00000 0.00000 0.00000 0.00000 2.11438 A9 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 A10 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A11 2.08319 0.00000 0.00000 -0.00001 -0.00001 2.08318 A12 2.08510 0.00000 0.00000 0.00001 0.00001 2.08512 A13 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A14 2.08659 0.00000 0.00000 0.00002 0.00002 2.08662 A15 2.08509 0.00000 0.00000 -0.00002 -0.00002 2.08506 A16 2.05713 0.00000 0.00000 0.00000 0.00000 2.05714 A17 2.11231 0.00000 0.00000 -0.00002 -0.00002 2.11229 A18 2.11374 0.00000 0.00000 0.00002 0.00002 2.11376 A19 2.11144 0.00000 0.00000 -0.00001 -0.00001 2.11143 A20 2.08455 0.00000 0.00000 0.00002 0.00002 2.08457 A21 2.08698 0.00000 0.00000 -0.00001 -0.00001 2.08697 A22 2.11455 0.00000 0.00000 0.00001 0.00001 2.11456 A23 2.08320 0.00000 0.00000 0.00001 0.00001 2.08321 A24 2.08540 0.00000 0.00000 -0.00002 -0.00002 2.08538 A25 2.11195 0.00000 0.00000 0.00001 0.00001 2.11197 A26 2.11721 0.00000 0.00000 -0.00002 -0.00002 2.11719 A27 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 A28 2.11758 0.00000 0.00000 0.00000 0.00000 2.11758 A29 2.08410 0.00000 0.00000 0.00001 0.00001 2.08410 A30 2.08123 0.00000 0.00000 -0.00001 -0.00001 2.08122 A31 2.09722 0.00000 0.00000 0.00001 0.00001 2.09723 A32 2.11902 0.00000 0.00000 -0.00001 -0.00001 2.11901 A33 2.06690 0.00000 0.00000 -0.00001 -0.00001 2.06690 A34 2.08619 0.00000 0.00000 -0.00002 -0.00002 2.08617 A35 2.02396 0.00001 0.00000 0.00003 0.00003 2.02399 A36 2.17304 -0.00001 0.00000 -0.00002 -0.00002 2.17302 A37 2.08614 0.00000 0.00000 0.00001 0.00001 2.08616 A38 2.11517 0.00000 0.00000 -0.00001 -0.00001 2.11516 A39 2.08181 0.00000 0.00000 0.00000 0.00000 2.08182 A40 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A41 2.08416 0.00000 0.00000 -0.00001 -0.00001 2.08415 A42 2.07351 0.00000 0.00000 0.00002 0.00002 2.07353 A43 2.05078 0.00000 0.00000 0.00001 0.00001 2.05079 A44 1.85271 0.00000 0.00000 -0.00001 -0.00001 1.85270 A45 1.93987 0.00000 0.00000 0.00000 0.00000 1.93986 A46 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A47 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A48 1.90942 0.00000 0.00000 0.00002 0.00002 1.90944 A49 1.91040 0.00000 0.00000 -0.00001 -0.00001 1.91039 D1 2.67407 0.00000 0.00000 0.00009 0.00009 2.67417 D2 -0.48963 0.00000 0.00000 0.00011 0.00011 -0.48952 D3 -1.52015 0.00000 0.00000 0.00009 0.00009 -1.52006 D4 1.59933 0.00000 0.00000 0.00011 0.00011 1.59944 D5 0.56600 0.00000 0.00000 0.00013 0.00013 0.56613 D6 -2.59771 0.00000 0.00000 0.00015 0.00015 -2.59756 D7 3.11594 0.00000 0.00000 0.00003 0.00003 3.11597 D8 -0.03676 0.00000 0.00000 0.00004 0.00004 -0.03672 D9 -0.00424 0.00000 0.00000 0.00001 0.00001 -0.00423 D10 3.12625 0.00000 0.00000 0.00002 0.00002 3.12626 D11 -3.11338 0.00000 0.00000 -0.00003 -0.00003 -3.11342 D12 0.01941 0.00000 0.00000 -0.00003 -0.00003 0.01938 D13 0.00676 0.00000 0.00000 -0.00001 -0.00001 0.00675 D14 3.13955 0.00000 0.00000 -0.00001 -0.00001 3.13954 D15 -0.00042 0.00000 0.00000 -0.00001 -0.00001 -0.00043 D16 3.11149 0.00000 0.00000 0.00001 0.00001 3.11150 D17 -3.13090 0.00000 0.00000 -0.00001 -0.00001 -3.13091 D18 -0.01899 0.00000 0.00000 0.00001 0.00001 -0.01898 D19 0.00264 0.00000 0.00000 0.00001 0.00001 0.00265 D20 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D21 -3.10930 0.00000 0.00000 -0.00001 -0.00001 -3.10931 D22 0.02929 0.00000 0.00000 -0.00002 -0.00002 0.02927 D23 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00014 D24 -3.11912 0.00000 0.00000 0.00001 0.00001 -3.11911 D25 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D26 0.02548 0.00000 0.00000 0.00002 0.00002 0.02550 D27 0.67809 0.00000 0.00000 0.00002 0.00002 0.67812 D28 -2.46294 0.00000 0.00000 0.00003 0.00003 -2.46291 D29 -2.46660 0.00000 0.00000 0.00002 0.00002 -2.46659 D30 0.67555 0.00000 0.00000 0.00002 0.00002 0.67557 D31 -0.00467 0.00000 0.00000 0.00001 0.00001 -0.00466 D32 -3.13745 0.00000 0.00000 0.00001 0.00001 -3.13744 D33 3.11428 0.00000 0.00000 -0.00001 -0.00001 3.11428 D34 -0.01850 0.00000 0.00000 -0.00001 -0.00001 -0.01850 D35 3.14146 0.00000 0.00000 -0.00002 -0.00002 3.14144 D36 0.02543 0.00000 0.00000 -0.00002 -0.00002 0.02541 D37 -0.00068 0.00000 0.00000 -0.00003 -0.00003 -0.00070 D38 -3.11670 0.00000 0.00000 -0.00003 -0.00003 -3.11673 D39 -3.14093 0.00000 0.00000 0.00003 0.00003 -3.14091 D40 0.02704 0.00000 0.00000 0.00002 0.00002 0.02705 D41 0.00120 0.00000 0.00000 0.00003 0.00003 0.00123 D42 -3.11401 0.00000 0.00000 0.00002 0.00002 -3.11399 D43 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D44 -3.13072 0.00000 0.00000 0.00001 0.00001 -3.13070 D45 3.11586 0.00000 0.00000 0.00001 0.00001 3.11586 D46 -0.01465 0.00000 0.00000 0.00002 0.00002 -0.01464 D47 0.00059 0.00000 0.00000 0.00002 0.00002 0.00061 D48 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D49 3.13143 0.00000 0.00000 0.00000 0.00000 3.13143 D50 -0.00981 0.00000 0.00000 -0.00001 -0.00001 -0.00982 D51 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D52 3.13038 0.00000 0.00000 -0.00004 -0.00004 3.13035 D53 3.14113 0.00000 0.00000 0.00001 0.00001 3.14114 D54 -0.01159 0.00000 0.00000 -0.00002 -0.00002 -0.01161 D55 3.12738 0.00000 0.00000 -0.00006 -0.00006 3.12732 D56 -0.01384 0.00000 0.00000 -0.00008 -0.00008 -0.01392 D57 -0.00084 0.00000 0.00000 -0.00001 -0.00001 -0.00085 D58 3.11453 0.00000 0.00000 0.00000 0.00000 3.11453 D59 -3.13152 0.00000 0.00000 0.00001 0.00001 -3.13150 D60 -0.01614 0.00000 0.00000 0.00002 0.00002 -0.01612 D61 -3.13416 0.00000 0.00000 0.00007 0.00007 -3.13409 D62 -1.05870 0.00000 0.00000 0.00007 0.00007 -1.05863 D63 1.07406 0.00000 0.00000 0.00006 0.00006 1.07412 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000251 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.596543D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.505 -DE/DX = 0.0 ! ! R2 R(1,27) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3926 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3921 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3863 -DE/DX = 0.0 ! ! R8 R(3,26) 1.0847 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R10 R(4,25) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,6) 1.395 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4809 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3868 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0846 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3995 -DE/DX = 0.0 ! ! R17 R(10,15) 1.3904 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3798 -DE/DX = 0.0 ! ! R19 R(11,24) 1.0837 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3949 -DE/DX = 0.0 ! ! R21 R(12,23) 1.0825 -DE/DX = 0.0 ! ! R22 R(13,14) 1.3904 -DE/DX = 0.0 ! ! R23 R(13,18) 1.3585 -DE/DX = 0.0 ! ! R24 R(14,15) 1.391 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0808 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0837 -DE/DX = 0.0 ! ! R27 R(18,19) 1.411 -DE/DX = 0.0 ! ! R28 R(19,20) 1.0869 -DE/DX = 0.0 ! ! R29 R(19,21) 1.0937 -DE/DX = 0.0 ! ! R30 R(19,22) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,27) 111.2365 -DE/DX = 0.0 ! ! A2 A(2,1,28) 110.7464 -DE/DX = 0.0 ! ! A3 A(2,1,29) 111.156 -DE/DX = 0.0 ! ! A4 A(27,1,28) 107.6624 -DE/DX = 0.0 ! ! A5 A(27,1,29) 108.3104 -DE/DX = 0.0 ! ! A6 A(28,1,29) 107.5764 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9709 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.1453 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.8723 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1715 -DE/DX = 0.0 ! ! A11 A(2,3,26) 119.3578 -DE/DX = 0.0 ! ! A12 A(4,3,26) 119.4677 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.9587 -DE/DX = 0.0 ! ! A14 A(3,4,25) 119.553 -DE/DX = 0.0 ! ! A15 A(5,4,25) 119.4666 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.865 -DE/DX = 0.0 ! ! A17 A(4,5,10) 121.0264 -DE/DX = 0.0 ! ! A18 A(6,5,10) 121.1084 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.9765 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.4361 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.5749 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.155 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.3586 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4845 -DE/DX = 0.0 ! ! A25 A(5,10,11) 121.0061 -DE/DX = 0.0 ! ! A26 A(5,10,15) 121.3071 -DE/DX = 0.0 ! ! A27 A(11,10,15) 117.6868 -DE/DX = 0.0 ! ! A28 A(10,11,12) 121.3283 -DE/DX = 0.0 ! ! A29 A(10,11,24) 119.41 -DE/DX = 0.0 ! ! A30 A(12,11,24) 119.2457 -DE/DX = 0.0 ! ! A31 A(11,12,13) 120.1616 -DE/DX = 0.0 ! ! A32 A(11,12,23) 121.4107 -DE/DX = 0.0 ! ! A33 A(13,12,23) 118.4248 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.5299 -DE/DX = 0.0 ! ! A35 A(12,13,18) 115.9642 -DE/DX = 0.0 ! ! A36 A(14,13,18) 124.5059 -DE/DX = 0.0 ! ! A37 A(13,14,15) 119.5273 -DE/DX = 0.0 ! ! A38 A(13,14,17) 121.1906 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.2792 -DE/DX = 0.0 ! ! A40 A(10,15,14) 121.7661 -DE/DX = 0.0 ! ! A41 A(10,15,16) 119.4134 -DE/DX = 0.0 ! ! A42 A(14,15,16) 118.8036 -DE/DX = 0.0 ! ! A43 A(13,18,19) 117.5012 -DE/DX = 0.0 ! ! A44 A(18,19,20) 106.1527 -DE/DX = 0.0 ! ! A45 A(18,19,21) 111.1461 -DE/DX = 0.0 ! ! A46 A(18,19,22) 111.1744 -DE/DX = 0.0 ! ! A47 A(20,19,21) 109.4387 -DE/DX = 0.0 ! ! A48 A(20,19,22) 109.4018 -DE/DX = 0.0 ! ! A49 A(21,19,22) 109.4578 -DE/DX = 0.0 ! ! D1 D(27,1,2,3) 153.213 -DE/DX = 0.0 ! ! D2 D(27,1,2,7) -28.054 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -87.0984 -DE/DX = 0.0 ! ! D4 D(28,1,2,7) 91.6346 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 32.4292 -DE/DX = 0.0 ! ! D6 D(29,1,2,7) -148.8377 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.5302 -DE/DX = 0.0 ! ! D8 D(1,2,3,26) -2.106 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.2432 -DE/DX = 0.0 ! ! D10 D(7,2,3,26) 179.1207 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -178.3838 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 1.1121 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.3874 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.8832 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0242 -DE/DX = 0.0 ! ! D16 D(2,3,4,25) 178.2753 -DE/DX = 0.0 ! ! D17 D(26,3,4,5) -179.3874 -DE/DX = 0.0 ! ! D18 D(26,3,4,25) -1.0878 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.1513 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.9792 -DE/DX = 0.0 ! ! D21 D(25,4,5,6) -178.1497 -DE/DX = 0.0 ! ! D22 D(25,4,5,10) 1.6782 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0077 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -178.7124 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.8354 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 1.4599 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 38.8518 -DE/DX = 0.0 ! ! D28 D(4,5,10,15) -141.1161 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) -141.3259 -DE/DX = 0.0 ! ! D30 D(6,5,10,15) 38.7062 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.2675 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.7628 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 178.4354 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -1.0599 -DE/DX = 0.0 ! ! D35 D(5,10,11,12) 179.9922 -DE/DX = 0.0 ! ! D36 D(5,10,11,24) 1.4573 -DE/DX = 0.0 ! ! D37 D(15,10,11,12) -0.0387 -DE/DX = 0.0 ! ! D38 D(15,10,11,24) -178.5737 -DE/DX = 0.0 ! ! D39 D(5,10,15,14) -179.9622 -DE/DX = 0.0 ! ! D40 D(5,10,15,16) 1.5491 -DE/DX = 0.0 ! ! D41 D(11,10,15,14) 0.0689 -DE/DX = 0.0 ! ! D42 D(11,10,15,16) -178.4199 -DE/DX = 0.0 ! ! D43 D(10,11,12,13) -0.0117 -DE/DX = 0.0 ! ! D44 D(10,11,12,23) -179.3769 -DE/DX = 0.0 ! ! D45 D(24,11,12,13) 178.5256 -DE/DX = 0.0 ! ! D46 D(24,11,12,23) -0.8396 -DE/DX = 0.0 ! ! D47 D(11,12,13,14) 0.0338 -DE/DX = 0.0 ! ! D48 D(11,12,13,18) -179.9461 -DE/DX = 0.0 ! ! D49 D(23,12,13,14) 179.4177 -DE/DX = 0.0 ! ! D50 D(23,12,13,18) -0.5622 -DE/DX = 0.0 ! ! D51 D(12,13,14,15) -0.0046 -DE/DX = 0.0 ! ! D52 D(12,13,14,17) 179.3578 -DE/DX = 0.0 ! ! D53 D(18,13,14,15) 179.9735 -DE/DX = 0.0 ! ! D54 D(18,13,14,17) -0.6641 -DE/DX = 0.0 ! ! D55 D(12,13,18,19) 179.1857 -DE/DX = 0.0 ! ! D56 D(14,13,18,19) -0.7932 -DE/DX = 0.0 ! ! D57 D(13,14,15,10) -0.048 -DE/DX = 0.0 ! ! D58 D(13,14,15,16) 178.4496 -DE/DX = 0.0 ! ! D59 D(17,14,15,10) -179.4227 -DE/DX = 0.0 ! ! D60 D(17,14,15,16) -0.925 -DE/DX = 0.0 ! ! D61 D(13,18,19,20) -179.5743 -DE/DX = 0.0 ! ! D62 D(13,18,19,21) -60.6588 -DE/DX = 0.0 ! ! D63 D(13,18,19,22) 61.5394 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RM062X\6-311+G(2d,p)\C14H14O1\ZDANOVSKAIA\19 -May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6- 311+G(2d,p) Freq\\14. 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File lengths (MBytes): RWF= 942 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 09 at Fri May 19 11:05:40 2017.