Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124569/Gau-22216.inp" -scrdir="/scratch/webmo-13362/124569/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22217. 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 24-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N B3LYP/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=-5/1,2,3; 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=-5/1,2,3; 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; --------------------- trans-Ethyl cinnamate --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 10 B12 11 A11 6 D10 0 H 9 B13 8 A12 7 D11 0 H 8 B14 9 A13 10 D12 0 H 7 B15 8 A14 9 D13 0 H 5 B16 6 A15 7 D14 0 H 4 B17 5 A16 6 D15 0 O 3 B18 4 A17 5 D16 0 C 1 B19 2 A18 3 D17 0 H 20 B20 1 A19 2 D18 0 H 20 B21 1 A20 2 D19 0 H 20 B22 1 A21 2 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.41516 B2 1.37376 B3 1.36226 B4 1.34613 B5 1.35096 B6 1.34991 B7 1.3424 B8 1.3401 B9 1.34018 B10 1.34837 B11 1.1013 B12 1.10422 B13 1.10386 B14 1.10403 B15 1.10453 B16 1.10357 B17 1.10069 B18 1.21286 B19 1.5337 B20 1.11467 B21 1.09323 B22 1.09323 B23 1.11345 B24 1.11345 A1 117.52732 A2 120.01055 A3 123.16597 A4 127.13412 A5 118.8828 A6 121.88942 A7 120.07861 A8 119.12888 A9 116.92659 A10 122.19945 A11 120.10327 A12 120.43298 A13 119.74745 A14 117.05306 A15 116.46402 A16 122.02102 A17 120.30429 A18 108.68022 A19 110.92656 A20 112.59448 A21 112.59448 A22 109.21727 A23 109.21727 D1 180. D2 180. D3 -180. D4 -180. D5 180. D6 0. D7 0. D8 0. D9 180. D10 -180. D11 -180. D12 -180. D13 -180. D14 0. D15 0. D16 0. D17 180. D18 -180. D19 -58.96091 D20 58.96091 D21 -58.91928 D22 58.91928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4152 estimate D2E/DX2 ! ! R2 R(1,20) 1.5337 estimate D2E/DX2 ! ! R3 R(1,24) 1.1135 estimate D2E/DX2 ! ! R4 R(1,25) 1.1135 estimate D2E/DX2 ! ! R5 R(2,3) 1.3738 estimate D2E/DX2 ! ! R6 R(3,4) 1.3623 estimate D2E/DX2 ! ! R7 R(3,19) 1.2129 estimate D2E/DX2 ! ! R8 R(4,5) 1.3461 estimate D2E/DX2 ! ! R9 R(4,18) 1.1007 estimate D2E/DX2 ! ! R10 R(5,6) 1.351 estimate D2E/DX2 ! ! R11 R(5,17) 1.1036 estimate D2E/DX2 ! ! R12 R(6,7) 1.3499 estimate D2E/DX2 ! ! R13 R(6,11) 1.3484 estimate D2E/DX2 ! ! R14 R(7,8) 1.3424 estimate D2E/DX2 ! ! R15 R(7,16) 1.1045 estimate D2E/DX2 ! ! R16 R(8,9) 1.3401 estimate D2E/DX2 ! ! R17 R(8,15) 1.104 estimate D2E/DX2 ! ! R18 R(9,10) 1.3402 estimate D2E/DX2 ! ! R19 R(9,14) 1.1039 estimate D2E/DX2 ! ! R20 R(10,11) 1.343 estimate D2E/DX2 ! ! R21 R(10,13) 1.1042 estimate D2E/DX2 ! ! R22 R(11,12) 1.1013 estimate D2E/DX2 ! ! R23 R(20,21) 1.1147 estimate D2E/DX2 ! ! R24 R(20,22) 1.0932 estimate D2E/DX2 ! ! R25 R(20,23) 1.0932 estimate D2E/DX2 ! ! A1 A(2,1,20) 108.6802 estimate D2E/DX2 ! ! A2 A(2,1,24) 109.2173 estimate D2E/DX2 ! ! A3 A(2,1,25) 109.2173 estimate D2E/DX2 ! ! A4 A(20,1,24) 110.8778 estimate D2E/DX2 ! ! A5 A(20,1,25) 110.8778 estimate D2E/DX2 ! ! A6 A(24,1,25) 107.9417 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.5273 estimate D2E/DX2 ! ! A8 A(2,3,4) 120.0106 estimate D2E/DX2 ! ! A9 A(2,3,19) 119.6852 estimate D2E/DX2 ! ! A10 A(4,3,19) 120.3043 estimate D2E/DX2 ! ! A11 A(3,4,5) 123.166 estimate D2E/DX2 ! ! A12 A(3,4,18) 114.813 estimate D2E/DX2 ! ! A13 A(5,4,18) 122.021 estimate D2E/DX2 ! ! A14 A(4,5,6) 127.1341 estimate D2E/DX2 ! ! A15 A(4,5,17) 116.4019 estimate D2E/DX2 ! ! A16 A(6,5,17) 116.464 estimate D2E/DX2 ! ! A17 A(5,6,7) 118.8828 estimate D2E/DX2 ! ! A18 A(5,6,11) 124.1906 estimate D2E/DX2 ! ! A19 A(7,6,11) 116.9266 estimate D2E/DX2 ! ! A20 A(6,7,8) 121.8894 estimate D2E/DX2 ! ! A21 A(6,7,16) 121.0575 estimate D2E/DX2 ! ! A22 A(8,7,16) 117.0531 estimate D2E/DX2 ! ! A23 A(7,8,9) 120.0786 estimate D2E/DX2 ! ! A24 A(7,8,15) 120.1739 estimate D2E/DX2 ! ! A25 A(9,8,15) 119.7474 estimate D2E/DX2 ! ! A26 A(8,9,10) 119.1289 estimate D2E/DX2 ! ! A27 A(8,9,14) 120.433 estimate D2E/DX2 ! ! A28 A(10,9,14) 120.4381 estimate D2E/DX2 ! ! A29 A(9,10,11) 120.3159 estimate D2E/DX2 ! ! A30 A(9,10,13) 119.5809 estimate D2E/DX2 ! ! A31 A(11,10,13) 120.1033 estimate D2E/DX2 ! ! A32 A(6,11,10) 121.6606 estimate D2E/DX2 ! ! A33 A(6,11,12) 122.1995 estimate D2E/DX2 ! ! A34 A(10,11,12) 116.1399 estimate D2E/DX2 ! ! A35 A(1,20,21) 110.9266 estimate D2E/DX2 ! ! A36 A(1,20,22) 112.5945 estimate D2E/DX2 ! ! A37 A(1,20,23) 112.5945 estimate D2E/DX2 ! ! A38 A(21,20,22) 107.9038 estimate D2E/DX2 ! ! A39 A(21,20,23) 107.9038 estimate D2E/DX2 ! ! A40 A(22,20,23) 104.568 estimate D2E/DX2 ! ! D1 D(20,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(24,1,2,3) -58.9193 estimate D2E/DX2 ! ! D3 D(25,1,2,3) 58.9193 estimate D2E/DX2 ! ! D4 D(2,1,20,21) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,20,22) -58.9609 estimate D2E/DX2 ! ! D6 D(2,1,20,23) 58.9609 estimate D2E/DX2 ! ! D7 D(24,1,20,21) 59.9452 estimate D2E/DX2 ! ! D8 D(24,1,20,22) -179.0157 estimate D2E/DX2 ! ! D9 D(24,1,20,23) -61.0938 estimate D2E/DX2 ! ! D10 D(25,1,20,21) -59.9452 estimate D2E/DX2 ! ! D11 D(25,1,20,22) 61.0938 estimate D2E/DX2 ! ! D12 D(25,1,20,23) 179.0157 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,3,19) 0.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,4,18) 0.0 estimate D2E/DX2 ! ! D17 D(19,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(19,3,4,18) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(3,4,5,17) 0.0 estimate D2E/DX2 ! ! D21 D(18,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(18,4,5,17) 180.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 0.0 estimate D2E/DX2 ! ! D25 D(17,5,6,7) 0.0 estimate D2E/DX2 ! ! D26 D(17,5,6,11) 180.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D28 D(5,6,7,16) 0.0 estimate D2E/DX2 ! ! D29 D(11,6,7,8) 0.0 estimate D2E/DX2 ! ! D30 D(11,6,7,16) 180.0 estimate D2E/DX2 ! ! D31 D(5,6,11,10) -180.0 estimate D2E/DX2 ! ! D32 D(5,6,11,12) 0.0 estimate D2E/DX2 ! ! D33 D(7,6,11,10) 0.0 estimate D2E/DX2 ! ! D34 D(7,6,11,12) 180.0 estimate D2E/DX2 ! ! D35 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D36 D(6,7,8,15) 180.0 estimate D2E/DX2 ! ! D37 D(16,7,8,9) 180.0 estimate D2E/DX2 ! ! D38 D(16,7,8,15) 0.0 estimate D2E/DX2 ! ! D39 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D40 D(7,8,9,14) -180.0 estimate D2E/DX2 ! ! D41 D(15,8,9,10) -180.0 estimate D2E/DX2 ! ! D42 D(15,8,9,14) 0.0 estimate D2E/DX2 ! ! D43 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D44 D(8,9,10,13) 180.0 estimate D2E/DX2 ! ! D45 D(14,9,10,11) 180.0 estimate D2E/DX2 ! ! D46 D(14,9,10,13) 0.0 estimate D2E/DX2 ! ! D47 D(9,10,11,6) 0.0 estimate D2E/DX2 ! ! D48 D(9,10,11,12) 180.0 estimate D2E/DX2 ! ! D49 D(13,10,11,6) 180.0 estimate D2E/DX2 ! ! D50 D(13,10,11,12) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 125 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.415160 3 6 0 1.218235 0.000000 2.050071 4 6 0 1.277258 0.000000 3.411053 5 6 0 2.434934 0.000000 4.097959 6 6 0 2.586728 0.000000 5.440362 7 6 0 3.834503 0.000000 5.955459 8 6 0 4.055092 0.000000 7.279606 9 6 0 3.021583 0.000000 8.132675 10 6 0 1.773247 0.000000 7.645102 11 6 0 1.563592 0.000000 6.318598 12 1 0 0.511310 0.000000 5.993696 13 1 0 0.916133 0.000000 8.341278 14 1 0 3.196237 0.000000 9.222632 15 1 0 5.087744 0.000000 7.670141 16 1 0 4.722258 0.000000 5.298289 17 1 0 3.361353 0.000000 3.498279 18 1 0 0.299132 0.000000 3.915821 19 8 0 2.237866 0.000000 1.393278 20 6 0 -1.452905 0.000000 -0.491222 21 1 0 -1.496596 0.000000 -1.605033 22 1 0 -2.017491 -0.864804 -0.132737 23 1 0 -2.017491 0.864804 -0.132737 24 1 0 0.542784 0.900468 -0.366494 25 1 0 0.542784 -0.900468 -0.366494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415160 0.000000 3 C 2.384720 1.373758 0.000000 4 C 3.642345 2.369595 1.362261 0.000000 5 C 4.766778 3.623026 2.382058 1.346126 0.000000 6 C 6.024011 4.784707 3.656070 2.415120 1.350958 7 C 7.083142 5.942872 4.700734 3.607423 2.325746 8 C 8.332853 7.129902 5.949436 4.762568 3.570404 9 C 8.675849 7.365797 6.344299 5.033525 4.077142 10 C 7.848057 6.477391 5.622491 4.263001 3.608331 11 C 6.509186 5.146700 4.282475 2.921610 2.385471 12 H 6.015466 4.606998 4.006485 2.693830 2.700768 13 H 8.391437 6.986445 6.298456 4.943432 4.506940 14 H 9.760782 8.436382 7.440303 6.120206 5.180912 15 H 9.204140 8.062873 6.823363 5.714860 4.449481 16 H 7.097294 6.113789 4.777980 3.928064 2.583146 17 H 4.851459 3.954501 2.586554 2.085920 1.103571 18 H 3.927230 2.518489 2.079849 1.100691 2.143554 19 O 2.636147 2.237973 1.212858 2.234767 2.711851 20 C 1.533699 2.396920 3.686891 4.762515 6.014639 21 H 2.194522 3.370662 4.553031 5.731962 6.926835 22 H 2.199040 2.685915 3.997807 4.915456 6.202481 23 H 2.199040 2.685915 3.997807 4.915456 6.202481 24 H 1.113451 2.068755 2.665870 3.952235 4.931777 25 H 1.113451 2.068755 2.665870 3.952235 4.931777 6 7 8 9 10 6 C 0.000000 7 C 1.349913 0.000000 8 C 2.353489 1.342396 0.000000 9 C 2.727204 2.324029 1.340099 0.000000 10 C 2.350028 2.665272 2.310931 1.340175 0.000000 11 C 1.348372 2.299763 2.670414 2.327362 1.342970 12 H 2.147915 3.323413 3.769874 3.297984 2.078371 13 H 3.347566 3.769485 3.313639 2.115758 1.104221 14 H 3.831065 3.328934 2.124378 1.103862 2.124500 15 H 3.350670 2.123852 1.104032 2.117299 3.314591 16 H 2.140251 1.104528 2.090629 3.305456 3.768847 17 H 2.090869 2.502319 3.844439 4.646834 4.440521 18 H 2.749058 4.081540 5.042051 5.019322 4.010057 19 O 4.062092 4.833502 6.160452 6.784812 6.269065 20 C 7.176512 8.337648 9.524904 9.715587 8.752590 21 H 8.143164 9.251034 10.476547 10.734844 9.811058 22 H 7.280533 8.488807 9.621173 9.718908 8.695537 23 H 7.280533 8.488807 9.621173 9.718908 8.695537 24 H 6.221586 7.184242 8.462269 8.898941 8.155400 25 H 6.221586 7.184242 8.462269 8.898941 8.155400 11 12 13 14 15 11 C 0.000000 12 H 1.101298 0.000000 13 H 2.123779 2.382230 0.000000 14 H 3.331507 4.199387 2.444515 0.000000 15 H 3.774429 4.873829 4.225252 2.447044 0.000000 16 H 3.319369 4.267983 4.873025 4.210607 2.399847 17 H 3.344570 3.788120 5.425287 5.726734 4.514959 18 H 2.715179 2.088680 4.468262 6.046111 6.084876 19 O 4.971260 4.913740 7.072600 7.887791 6.893534 20 C 7.448013 6.775862 9.144692 10.769098 10.458869 21 H 8.494037 7.859540 10.234762 11.800889 11.374637 22 H 7.429116 6.684003 9.009049 10.744941 10.588539 23 H 7.429116 6.684003 9.009049 10.744941 10.588539 24 H 6.822268 6.423694 8.762164 9.990144 9.276584 25 H 6.822268 6.423694 8.762164 9.990144 9.276584 16 17 18 19 20 16 H 0.000000 17 H 2.256568 0.000000 18 H 4.634141 3.090556 0.000000 19 O 4.628316 2.386053 3.181495 0.000000 20 C 8.464696 6.252456 4.742537 4.144048 0.000000 21 H 9.291393 7.045811 5.805554 4.789162 1.114667 22 H 8.698744 6.547070 4.743991 4.602681 1.093232 23 H 8.698744 6.547070 4.743991 4.602681 1.093232 24 H 7.097085 4.867406 4.382742 2.604025 2.192982 25 H 7.097085 4.867406 4.382742 2.604025 2.192982 21 22 23 24 25 21 H 0.000000 22 H 1.785182 0.000000 23 H 1.785182 1.729608 0.000000 24 H 2.550272 3.118627 2.571171 0.000000 25 H 2.550272 2.571171 3.118627 1.800935 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.237047 -2.661823 0.000000 2 8 0 -1.880233 -2.259664 0.000000 3 6 0 -1.617695 -0.911227 0.000000 4 6 0 -0.329598 -0.467874 0.000000 5 6 0 0.000000 0.837277 0.000000 6 6 0 1.243921 1.364296 0.000000 7 6 0 1.383188 2.707006 0.000000 8 6 0 2.590056 3.294795 0.000000 9 6 0 3.701655 2.546321 0.000000 10 6 0 3.588936 1.210895 0.000000 11 6 0 2.376702 0.632918 0.000000 12 1 0 2.364232 -0.468310 0.000000 13 1 0 4.499983 0.586958 0.000000 14 1 0 4.697042 3.023517 0.000000 15 1 0 2.671031 4.395854 0.000000 16 1 0 0.500831 3.371406 0.000000 17 1 0 -0.838226 1.555084 0.000000 18 1 0 0.432321 -1.262228 0.000000 19 8 0 -2.537168 -0.120281 0.000000 20 6 0 -3.295131 -4.194422 0.000000 21 1 0 -4.350605 -4.552833 0.000000 22 1 0 -2.790982 -4.633857 -0.864804 23 1 0 -2.790982 -4.633857 0.864804 24 1 0 -3.742679 -2.245568 0.900468 25 1 0 -3.742679 -2.245568 -0.900468 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1512452 0.2837392 0.2611467 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 717.3994959214 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 423 RedAO= T EigKep= 1.80D-06 NBF= 299 124 NBsUse= 421 1.00D-06 EigRej= 4.98D-07 NBFU= 297 124 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -576.983761740 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (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 -- -19.15879 -19.08993 -10.28303 -10.22724 -10.19308 Alpha occ. eigenvalues -- -10.18108 -10.18093 -10.18071 -10.17927 -10.17869 Alpha occ. eigenvalues -- -10.17777 -10.17677 -10.16832 -1.09783 -1.00922 Alpha occ. eigenvalues -- -0.91091 -0.83685 -0.78515 -0.77661 -0.75493 Alpha occ. eigenvalues -- -0.68852 -0.64128 -0.62993 -0.59559 -0.56050 Alpha occ. eigenvalues -- -0.53338 -0.52564 -0.48809 -0.48577 -0.46864 Alpha occ. eigenvalues -- -0.45864 -0.44761 -0.43741 -0.42673 -0.41336 Alpha occ. eigenvalues -- -0.41075 -0.39393 -0.38518 -0.36944 -0.36396 Alpha occ. eigenvalues -- -0.35352 -0.34435 -0.32880 -0.29558 -0.28098 Alpha occ. eigenvalues -- -0.26856 -0.24528 Alpha virt. eigenvalues -- -0.08692 -0.02082 -0.00479 0.00935 0.01158 Alpha virt. eigenvalues -- 0.01287 0.02277 0.03321 0.03911 0.04178 Alpha virt. eigenvalues -- 0.04316 0.05078 0.05111 0.06514 0.06926 Alpha virt. eigenvalues -- 0.07113 0.07571 0.07641 0.09020 0.09136 Alpha virt. eigenvalues -- 0.09924 0.09959 0.10512 0.11860 0.12425 Alpha virt. eigenvalues -- 0.12643 0.13100 0.13888 0.14328 0.14845 Alpha virt. eigenvalues -- 0.15037 0.15492 0.15522 0.15852 0.16679 Alpha virt. eigenvalues -- 0.16836 0.17829 0.18427 0.19107 0.19357 Alpha virt. eigenvalues -- 0.19494 0.19571 0.20178 0.20814 0.21306 Alpha virt. eigenvalues -- 0.21339 0.21563 0.21784 0.22345 0.22853 Alpha virt. eigenvalues -- 0.23193 0.23688 0.24345 0.25019 0.25778 Alpha virt. eigenvalues -- 0.26154 0.26636 0.28044 0.28808 0.29144 Alpha virt. eigenvalues -- 0.29610 0.30395 0.31335 0.31662 0.31793 Alpha virt. eigenvalues -- 0.33310 0.34067 0.34708 0.35309 0.36379 Alpha virt. eigenvalues -- 0.37606 0.38115 0.40059 0.40175 0.40432 Alpha virt. eigenvalues -- 0.41533 0.45141 0.45224 0.45879 0.47948 Alpha virt. eigenvalues -- 0.48817 0.49410 0.49683 0.49973 0.50003 Alpha virt. eigenvalues -- 0.51308 0.51966 0.52079 0.52406 0.53092 Alpha virt. eigenvalues -- 0.53341 0.54171 0.54396 0.55811 0.56551 Alpha virt. eigenvalues -- 0.57774 0.58125 0.58513 0.59380 0.60124 Alpha virt. eigenvalues -- 0.60830 0.61406 0.62078 0.63530 0.63551 Alpha virt. eigenvalues -- 0.64142 0.64502 0.64616 0.65803 0.65955 Alpha virt. eigenvalues -- 0.67795 0.68976 0.69477 0.69645 0.69973 Alpha virt. eigenvalues -- 0.70798 0.72279 0.73300 0.73373 0.75873 Alpha virt. eigenvalues -- 0.76599 0.76894 0.77688 0.78282 0.79912 Alpha virt. eigenvalues -- 0.80604 0.80943 0.81747 0.82929 0.82973 Alpha virt. eigenvalues -- 0.84812 0.85236 0.86289 0.86545 0.86841 Alpha virt. eigenvalues -- 0.88012 0.88138 0.90571 0.91507 0.91798 Alpha virt. eigenvalues -- 0.93913 0.94678 0.95166 0.96004 0.98818 Alpha virt. eigenvalues -- 1.00520 1.02804 1.04146 1.04827 1.08873 Alpha virt. eigenvalues -- 1.09232 1.09536 1.10331 1.12068 1.13168 Alpha virt. eigenvalues -- 1.14340 1.16452 1.16515 1.16942 1.17403 Alpha virt. eigenvalues -- 1.19263 1.21650 1.22486 1.22949 1.23878 Alpha virt. eigenvalues -- 1.24560 1.24728 1.27124 1.29753 1.30009 Alpha virt. eigenvalues -- 1.32122 1.33965 1.34809 1.35419 1.35622 Alpha virt. eigenvalues -- 1.37846 1.38109 1.38948 1.42080 1.42850 Alpha virt. eigenvalues -- 1.45628 1.46399 1.47546 1.49064 1.49676 Alpha virt. eigenvalues -- 1.53270 1.56379 1.56512 1.57704 1.58424 Alpha virt. eigenvalues -- 1.60452 1.61589 1.63296 1.64425 1.66130 Alpha virt. eigenvalues -- 1.67652 1.70862 1.71704 1.75019 1.75282 Alpha virt. eigenvalues -- 1.76897 1.77815 1.78731 1.78944 1.80172 Alpha virt. eigenvalues -- 1.83242 1.87277 1.89624 1.90095 1.91714 Alpha virt. eigenvalues -- 1.94109 1.96401 2.00440 2.04961 2.06368 Alpha virt. eigenvalues -- 2.11680 2.11963 2.13693 2.15027 2.18143 Alpha virt. eigenvalues -- 2.19652 2.20506 2.23092 2.23484 2.26237 Alpha virt. eigenvalues -- 2.27504 2.33075 2.34595 2.35593 2.38849 Alpha virt. eigenvalues -- 2.40901 2.45509 2.47332 2.48877 2.49991 Alpha virt. eigenvalues -- 2.53919 2.55855 2.59577 2.65546 2.65985 Alpha virt. eigenvalues -- 2.66655 2.68147 2.68707 2.69868 2.72066 Alpha virt. eigenvalues -- 2.72802 2.74110 2.74297 2.76674 2.76795 Alpha virt. eigenvalues -- 2.78812 2.78833 2.79912 2.82691 2.84026 Alpha virt. eigenvalues -- 2.84243 2.87598 2.87990 2.89582 2.92388 Alpha virt. eigenvalues -- 2.96468 2.99159 2.99410 3.01024 3.04446 Alpha virt. eigenvalues -- 3.05354 3.12747 3.14225 3.15568 3.16940 Alpha virt. eigenvalues -- 3.17550 3.17571 3.18989 3.20820 3.21251 Alpha virt. eigenvalues -- 3.21406 3.24606 3.24994 3.26625 3.28892 Alpha virt. eigenvalues -- 3.30079 3.31061 3.31462 3.33773 3.34312 Alpha virt. eigenvalues -- 3.37980 3.38534 3.40129 3.41314 3.41615 Alpha virt. eigenvalues -- 3.43417 3.44117 3.46135 3.46341 3.48105 Alpha virt. eigenvalues -- 3.49263 3.50367 3.51530 3.54933 3.57487 Alpha virt. eigenvalues -- 3.59310 3.59339 3.60671 3.63133 3.63479 Alpha virt. eigenvalues -- 3.63710 3.66199 3.67040 3.68452 3.68916 Alpha virt. eigenvalues -- 3.69391 3.71656 3.75960 3.76442 3.76802 Alpha virt. eigenvalues -- 3.79250 3.79264 3.83777 3.84917 3.85047 Alpha virt. eigenvalues -- 3.89045 3.91472 3.92917 3.95208 3.96177 Alpha virt. eigenvalues -- 3.98484 4.03160 4.05937 4.07875 4.11036 Alpha virt. eigenvalues -- 4.12672 4.16016 4.19838 4.21036 4.21168 Alpha virt. eigenvalues -- 4.35499 4.44469 4.57080 4.60377 4.66719 Alpha virt. eigenvalues -- 4.79042 4.87200 4.92924 5.01325 5.08879 Alpha virt. eigenvalues -- 5.27994 5.36352 5.45949 5.49232 5.90971 Alpha virt. eigenvalues -- 6.13276 6.79186 6.94527 6.96290 7.02875 Alpha virt. eigenvalues -- 7.07006 7.13729 7.25235 7.29911 7.50648 Alpha virt. eigenvalues -- 7.53329 23.62310 23.89717 23.97606 24.06392 Alpha virt. eigenvalues -- 24.13034 24.15397 24.19069 24.21297 24.24648 Alpha virt. eigenvalues -- 24.28632 24.30262 50.02505 50.06838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308868 0.100680 -0.078677 -0.228338 0.058475 -0.017215 2 O 0.100680 8.419538 0.008591 -0.054126 0.158155 0.022391 3 C -0.078677 0.008591 5.959041 0.544736 -0.625709 -0.425369 4 C -0.228338 -0.054126 0.544736 7.944996 -0.068813 -0.912086 5 C 0.058475 0.158155 -0.625709 -0.068813 6.072126 0.291657 6 C -0.017215 0.022391 -0.425369 -0.912086 0.291657 5.930565 7 C -0.008048 0.002810 -0.566659 -0.588598 -0.529113 0.700986 8 C 0.001893 0.001228 0.009294 -0.325279 -0.019997 0.146333 9 C -0.000537 -0.000225 -0.041669 -0.026479 -0.142074 -0.387375 10 C 0.011237 0.003995 0.247792 -0.667028 -0.024800 0.220366 11 C 0.016746 0.009535 0.077620 0.566209 0.202205 -0.193031 12 H -0.000025 -0.000237 -0.009669 0.025220 -0.023786 -0.053200 13 H 0.000003 0.000000 0.000515 0.001218 0.003037 0.035923 14 H 0.000000 0.000000 -0.000104 -0.000329 -0.002277 -0.007249 15 H 0.000000 0.000000 0.000045 0.000903 0.006966 0.015999 16 H -0.000019 -0.000012 -0.001631 0.005869 -0.016451 -0.084018 17 H 0.001807 0.000017 0.008409 -0.030669 0.434087 -0.115811 18 H 0.007836 0.008037 0.008061 0.270471 0.023295 -0.081364 19 O -0.087405 -0.090514 0.280297 -0.174850 0.144893 0.070357 20 C -0.028178 -0.052841 0.108164 0.036797 -0.027588 0.001320 21 H -0.061518 0.011166 0.004019 0.001416 -0.000487 0.000054 22 H -0.022461 -0.000922 -0.004793 -0.001154 -0.000737 -0.000143 23 H -0.022461 -0.000922 -0.004793 -0.001154 -0.000737 -0.000143 24 H 0.441367 -0.041033 -0.013805 0.010790 -0.010712 -0.000616 25 H 0.441367 -0.041033 -0.013805 0.010790 -0.010712 -0.000616 7 8 9 10 11 12 1 C -0.008048 0.001893 -0.000537 0.011237 0.016746 -0.000025 2 O 0.002810 0.001228 -0.000225 0.003995 0.009535 -0.000237 3 C -0.566659 0.009294 -0.041669 0.247792 0.077620 -0.009669 4 C -0.588598 -0.325279 -0.026479 -0.667028 0.566209 0.025220 5 C -0.529113 -0.019997 -0.142074 -0.024800 0.202205 -0.023786 6 C 0.700986 0.146333 -0.387375 0.220366 -0.193031 -0.053200 7 C 7.241252 -0.113419 0.399052 -1.011778 -0.042145 0.026435 8 C -0.113419 5.924326 0.236659 0.779439 -0.775367 -0.014580 9 C 0.399052 0.236659 5.262677 0.258961 0.150045 0.026091 10 C -1.011778 0.779439 0.258961 7.823268 -1.625538 -0.113071 11 C -0.042145 -0.775367 0.150045 -1.625538 7.714546 0.462268 12 H 0.026435 -0.014580 0.026091 -0.113071 0.462268 0.603288 13 H -0.000165 0.023268 -0.077973 0.416158 -0.063417 -0.009451 14 H 0.025479 -0.075524 0.445677 -0.072223 0.023095 -0.000480 15 H -0.017041 0.390209 -0.072778 0.016338 -0.002824 0.000127 16 H 0.465699 -0.064524 0.029603 -0.009325 0.007143 -0.000528 17 H -0.019420 0.028333 -0.000596 0.003751 0.008653 -0.000313 18 H -0.018298 0.010008 -0.002441 0.036761 0.046940 0.002921 19 O 0.036909 0.004296 -0.000335 0.007842 0.004159 0.000135 20 C -0.000054 -0.000341 0.000049 -0.002340 -0.002731 -0.000056 21 H 0.000003 0.000000 0.000000 -0.000003 -0.000042 0.000000 22 H -0.000014 0.000000 0.000000 0.000002 0.000048 0.000000 23 H -0.000014 0.000000 0.000000 0.000002 0.000048 0.000000 24 H -0.000209 -0.000004 0.000000 -0.000066 -0.000144 -0.000001 25 H -0.000209 -0.000004 0.000000 -0.000066 -0.000144 -0.000001 13 14 15 16 17 18 1 C 0.000003 0.000000 0.000000 -0.000019 0.001807 0.007836 2 O 0.000000 0.000000 0.000000 -0.000012 0.000017 0.008037 3 C 0.000515 -0.000104 0.000045 -0.001631 0.008409 0.008061 4 C 0.001218 -0.000329 0.000903 0.005869 -0.030669 0.270471 5 C 0.003037 -0.002277 0.006966 -0.016451 0.434087 0.023295 6 C 0.035923 -0.007249 0.015999 -0.084018 -0.115811 -0.081364 7 C -0.000165 0.025479 -0.017041 0.465699 -0.019420 -0.018298 8 C 0.023268 -0.075524 0.390209 -0.064524 0.028333 0.010008 9 C -0.077973 0.445677 -0.072778 0.029603 -0.000596 -0.002441 10 C 0.416158 -0.072223 0.016338 -0.009325 0.003751 0.036761 11 C -0.063417 0.023095 -0.002824 0.007143 0.008653 0.046940 12 H -0.009451 -0.000480 0.000127 -0.000528 -0.000313 0.002921 13 H 0.596703 -0.007927 -0.000465 0.000109 0.000033 0.000063 14 H -0.007927 0.595798 -0.008060 -0.000444 -0.000003 -0.000001 15 H -0.000465 -0.008060 0.596688 -0.009147 -0.000098 0.000000 16 H 0.000109 -0.000444 -0.009147 0.584555 0.007063 0.000061 17 H 0.000033 -0.000003 -0.000098 0.007063 0.534021 0.006979 18 H 0.000063 -0.000001 0.000000 0.000061 0.006979 0.595766 19 O -0.000001 0.000000 0.000002 -0.000370 0.006484 0.004362 20 C 0.000000 0.000000 0.000000 0.000002 -0.000100 -0.001784 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 24 H 0.000000 0.000000 0.000000 0.000000 0.000014 0.000086 25 H 0.000000 0.000000 0.000000 0.000000 0.000014 0.000086 19 20 21 22 23 24 1 C -0.087405 -0.028178 -0.061518 -0.022461 -0.022461 0.441367 2 O -0.090514 -0.052841 0.011166 -0.000922 -0.000922 -0.041033 3 C 0.280297 0.108164 0.004019 -0.004793 -0.004793 -0.013805 4 C -0.174850 0.036797 0.001416 -0.001154 -0.001154 0.010790 5 C 0.144893 -0.027588 -0.000487 -0.000737 -0.000737 -0.010712 6 C 0.070357 0.001320 0.000054 -0.000143 -0.000143 -0.000616 7 C 0.036909 -0.000054 0.000003 -0.000014 -0.000014 -0.000209 8 C 0.004296 -0.000341 0.000000 0.000000 0.000000 -0.000004 9 C -0.000335 0.000049 0.000000 0.000000 0.000000 0.000000 10 C 0.007842 -0.002340 -0.000003 0.000002 0.000002 -0.000066 11 C 0.004159 -0.002731 -0.000042 0.000048 0.000048 -0.000144 12 H 0.000135 -0.000056 0.000000 0.000000 0.000000 -0.000001 13 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000370 0.000002 0.000000 0.000000 0.000000 0.000000 17 H 0.006484 -0.000100 0.000000 0.000000 0.000000 0.000014 18 H 0.004362 -0.001784 0.000001 0.000003 0.000003 0.000086 19 O 8.280914 0.020563 0.000416 -0.000238 -0.000238 -0.001147 20 C 0.020563 5.279540 0.422600 0.409529 0.409529 -0.039659 21 H 0.000416 0.422600 0.557508 -0.027340 -0.027340 -0.003006 22 H -0.000238 0.409529 -0.027340 0.564206 -0.037108 0.006604 23 H -0.000238 0.409529 -0.027340 -0.037108 0.564206 -0.007304 24 H -0.001147 -0.039659 -0.003006 0.006604 -0.007304 0.575203 25 H -0.001147 -0.039659 -0.003006 -0.007304 0.006604 -0.042537 25 1 C 0.441367 2 O -0.041033 3 C -0.013805 4 C 0.010790 5 C -0.010712 6 C -0.000616 7 C -0.000209 8 C -0.000004 9 C 0.000000 10 C -0.000066 11 C -0.000144 12 H -0.000001 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000014 18 H 0.000086 19 O -0.001147 20 C -0.039659 21 H -0.003006 22 H -0.007304 23 H 0.006604 24 H -0.042537 25 H 0.575203 Mulliken charges: 1 1 C 0.164605 2 O -0.464276 3 C 0.530099 4 C -0.340512 5 C 0.109096 6 C 0.842288 7 C 0.016560 8 C -0.166246 9 C -0.056331 10 C -0.299674 11 C -0.583880 12 H 0.078913 13 H 0.082370 14 H 0.084573 15 H 0.083136 16 H 0.086368 17 H 0.127344 18 H 0.082151 19 O -0.505382 20 C -0.492759 21 H 0.125558 22 H 0.121820 23 H 0.121820 24 H 0.126180 25 H 0.126180 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.416966 2 O -0.464276 3 C 0.530099 4 C -0.258361 5 C 0.236440 6 C 0.842288 7 C 0.102928 8 C -0.083110 9 C 0.028242 10 C -0.217304 11 C -0.504967 19 O -0.505382 20 C -0.123561 Electronic spatial extent (au): = 4049.1778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6267 Y= 0.0316 Z= 0.0000 Tot= 2.6269 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.6682 YY= -66.7939 ZZ= -79.7963 XY= 8.0858 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0846 YY= 5.9589 ZZ= -7.0435 XY= 8.0858 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.4782 YYY= 7.0379 ZZZ= 0.0000 XYY= -9.9668 XXY= -17.1541 XXZ= 0.0000 XZZ= -16.3618 YZZ= -11.5685 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2776.8892 YYYY= -2313.0639 ZZZZ= -101.6616 XXXY= -929.4782 XXXZ= 0.0000 YYYX= -984.2484 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -780.0772 XXZZ= -540.0171 YYZZ= -446.8784 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -382.0006 N-N= 7.173994959214D+02 E-N=-2.780171408026D+03 KE= 5.756877409788D+02 Symmetry A' KE= 5.545083902235D+02 Symmetry A" KE= 2.117935075523D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004603374 0.000000000 -0.021896271 2 8 -0.003892990 0.000000000 0.034141715 3 6 0.014035380 0.000000000 -0.091181040 4 6 -0.036270318 0.000000000 0.078586418 5 6 -0.003757378 0.000000000 -0.092747999 6 6 0.004088082 0.000000000 0.027760823 7 6 0.062178079 -0.000000001 -0.026140477 8 6 0.060596769 -0.000000001 0.021151045 9 6 0.013318463 0.000000000 0.065755505 10 6 -0.052819650 0.000000001 0.034385581 11 6 -0.069280325 0.000000001 -0.001185274 12 1 0.012165884 0.000000000 -0.001700913 13 1 0.008549742 0.000000000 -0.008690551 14 1 -0.001844568 0.000000000 -0.011658742 15 1 -0.010877964 0.000000000 -0.005315736 16 1 -0.012473404 0.000000000 0.002621039 17 1 -0.011064642 0.000000000 0.003245366 18 1 0.010397792 0.000000000 0.000390148 19 8 0.011753275 0.000000000 -0.020239837 20 6 -0.001756850 0.000000000 -0.006107926 21 1 0.003007436 0.000000000 0.013718570 22 1 0.004724568 -0.003132529 -0.000876978 23 1 0.004724568 0.003132529 -0.000876978 24 1 -0.005052661 -0.011140621 0.003431255 25 1 -0.005052661 0.011140621 0.003431255 ------------------------------------------------------------------- Cartesian Forces: Max 0.092747999 RMS 0.026126373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.097894581 RMS 0.018938366 Search for a local minimum. Step number 1 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00320 0.01491 0.02039 0.02406 0.02588 Eigenvalues --- 0.02702 0.02737 0.02756 0.02769 0.02777 Eigenvalues --- 0.02798 0.02801 0.02807 0.02837 0.02860 Eigenvalues --- 0.02865 0.02872 0.02881 0.05197 0.05295 Eigenvalues --- 0.05307 0.05693 0.11368 0.13711 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21977 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.23466 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.29084 Eigenvalues --- 0.32111 0.32237 0.32237 0.33186 0.33220 Eigenvalues --- 0.33240 0.33259 0.33290 0.33539 0.33606 Eigenvalues --- 0.34442 0.34442 0.43198 0.49675 0.50033 Eigenvalues --- 0.50261 0.52493 0.54818 0.55506 0.55854 Eigenvalues --- 0.56317 0.56608 0.57073 0.98619 RFO step: Lambda=-7.25951688D-02 EMin= 3.20176163D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.810 Iteration 1 RMS(Cart)= 0.07736299 RMS(Int)= 0.00101549 Iteration 2 RMS(Cart)= 0.00273373 RMS(Int)= 0.00002384 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00002383 ClnCor: largest displacement from symmetrization is 5.76D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67426 0.00917 0.00000 0.01474 0.01474 2.68900 R2 2.89827 -0.01201 0.00000 -0.02678 -0.02678 2.87149 R3 2.10412 -0.01260 0.00000 -0.02586 -0.02586 2.07826 R4 2.10412 -0.01260 0.00000 -0.02586 -0.02586 2.07826 R5 2.59603 -0.01269 0.00000 -0.01788 -0.01788 2.57814 R6 2.57430 0.08520 0.00000 0.11556 0.11556 2.68986 R7 2.29197 0.02084 0.00000 0.01595 0.01595 2.30792 R8 2.54381 0.00277 0.00000 0.00356 0.00356 2.54737 R9 2.08000 -0.00906 0.00000 -0.01797 -0.01797 2.06203 R10 2.55294 0.09789 0.00000 0.12780 0.12780 2.68074 R11 2.08545 -0.01105 0.00000 -0.02209 -0.02209 2.06336 R12 2.55097 0.06149 0.00000 0.08021 0.08023 2.63119 R13 2.54805 0.06317 0.00000 0.08195 0.08197 2.63003 R14 2.53676 0.04994 0.00000 0.06331 0.06331 2.60007 R15 2.08726 -0.01158 0.00000 -0.02321 -0.02321 2.06404 R16 2.53242 0.05519 0.00000 0.06920 0.06918 2.60160 R17 2.08632 -0.01205 0.00000 -0.02412 -0.02412 2.06220 R18 2.53256 0.05876 0.00000 0.07371 0.07369 2.60625 R19 2.08600 -0.01180 0.00000 -0.02361 -0.02361 2.06239 R20 2.53785 0.04714 0.00000 0.05988 0.05988 2.59773 R21 2.08668 -0.01212 0.00000 -0.02426 -0.02426 2.06242 R22 2.08115 -0.01112 0.00000 -0.02210 -0.02210 2.05906 R23 2.10642 -0.01383 0.00000 -0.02846 -0.02846 2.07795 R24 2.06591 -0.00025 0.00000 -0.00048 -0.00048 2.06542 R25 2.06591 -0.00025 0.00000 -0.00048 -0.00048 2.06542 A1 1.89683 -0.00409 0.00000 -0.01089 -0.01088 1.88595 A2 1.90620 0.00141 0.00000 0.00406 0.00408 1.91028 A3 1.90620 0.00141 0.00000 0.00406 0.00408 1.91028 A4 1.93518 0.00149 0.00000 0.00458 0.00459 1.93977 A5 1.93518 0.00149 0.00000 0.00458 0.00459 1.93977 A6 1.88394 -0.00164 0.00000 -0.00620 -0.00622 1.87772 A7 2.05124 -0.00844 0.00000 -0.02119 -0.02119 2.03004 A8 2.09458 -0.03979 0.00000 -0.09997 -0.09997 1.99461 A9 2.08890 0.00769 0.00000 0.01932 0.01932 2.10822 A10 2.09971 0.03210 0.00000 0.08065 0.08065 2.18035 A11 2.14965 -0.00140 0.00000 -0.00387 -0.00387 2.14578 A12 2.00387 0.00602 0.00000 0.02047 0.02047 2.02434 A13 2.12967 -0.00462 0.00000 -0.01660 -0.01660 2.11307 A14 2.21891 0.00752 0.00000 0.02083 0.02083 2.23974 A15 2.03160 -0.00719 0.00000 -0.02236 -0.02236 2.00923 A16 2.03268 -0.00033 0.00000 0.00153 0.00153 2.03421 A17 2.07490 0.00005 0.00000 -0.00027 -0.00029 2.07460 A18 2.16753 0.00121 0.00000 0.00262 0.00260 2.17014 A19 2.04075 -0.00126 0.00000 -0.00235 -0.00231 2.03845 A20 2.12737 0.00028 0.00000 0.00118 0.00120 2.12858 A21 2.11285 -0.00568 0.00000 -0.01992 -0.01993 2.09292 A22 2.04296 0.00541 0.00000 0.01873 0.01872 2.06169 A23 2.09577 -0.00050 0.00000 -0.00187 -0.00189 2.09387 A24 2.09743 -0.00093 0.00000 -0.00315 -0.00314 2.09429 A25 2.08999 0.00142 0.00000 0.00502 0.00503 2.09502 A26 2.07919 0.00166 0.00000 0.00362 0.00358 2.08277 A27 2.10195 -0.00085 0.00000 -0.00190 -0.00188 2.10007 A28 2.10204 -0.00080 0.00000 -0.00172 -0.00170 2.10034 A29 2.09991 0.00065 0.00000 0.00129 0.00127 2.10118 A30 2.08708 0.00109 0.00000 0.00428 0.00429 2.09137 A31 2.09620 -0.00174 0.00000 -0.00557 -0.00556 2.09064 A32 2.12338 -0.00083 0.00000 -0.00188 -0.00186 2.12152 A33 2.13278 -0.00501 0.00000 -0.01796 -0.01798 2.11481 A34 2.02702 0.00584 0.00000 0.01985 0.01984 2.04686 A35 1.93603 -0.00231 0.00000 -0.01055 -0.01067 1.92536 A36 1.96514 -0.00424 0.00000 -0.01354 -0.01360 1.95154 A37 1.96514 -0.00424 0.00000 -0.01354 -0.01360 1.95154 A38 1.88328 0.00259 0.00000 0.00680 0.00668 1.88996 A39 1.88328 0.00259 0.00000 0.00680 0.00668 1.88996 A40 1.82506 0.00655 0.00000 0.02738 0.02739 1.85244 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.02834 0.00017 0.00000 0.00139 0.00139 -1.02695 D3 1.02834 -0.00017 0.00000 -0.00139 -0.00139 1.02695 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02906 -0.00127 0.00000 -0.00823 -0.00820 -1.03726 D6 1.02906 0.00127 0.00000 0.00823 0.00820 1.03726 D7 1.04624 -0.00005 0.00000 -0.00088 -0.00087 1.04537 D8 -3.12441 -0.00132 0.00000 -0.00911 -0.00907 -3.13349 D9 -1.06629 0.00123 0.00000 0.00735 0.00732 -1.05896 D10 -1.04624 0.00005 0.00000 0.00088 0.00087 -1.04537 D11 1.06629 -0.00123 0.00000 -0.00735 -0.00732 1.05896 D12 3.12441 0.00132 0.00000 0.00911 0.00907 3.13349 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.097895 0.000450 NO RMS Force 0.018938 0.000300 NO Maximum Displacement 0.367058 0.001800 NO RMS Displacement 0.076498 0.001200 NO Predicted change in Energy=-3.827467D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024384 0.000000 -0.060739 2 8 0 0.040934 0.000000 1.360719 3 6 0 1.290340 0.000000 1.908701 4 6 0 1.305267 0.000000 3.332034 5 6 0 2.444140 0.000000 4.053210 6 6 0 2.592031 0.000000 5.464069 7 6 0 3.874832 0.000000 6.005465 8 6 0 4.091887 0.000000 7.364133 9 6 0 3.022694 0.000000 8.231396 10 6 0 1.740544 0.000000 7.723264 11 6 0 1.530960 0.000000 6.364678 12 1 0 0.497701 0.000000 6.018819 13 1 0 0.887063 0.000000 8.403476 14 1 0 3.188181 0.000000 9.310144 15 1 0 5.111237 0.000000 7.753736 16 1 0 4.744808 0.000000 5.345056 17 1 0 3.364656 0.000000 3.465965 18 1 0 0.329469 0.000000 3.820395 19 8 0 2.284299 0.000000 1.199039 20 6 0 -1.489171 0.000000 -0.464919 21 1 0 -1.582893 0.000000 -1.560523 22 1 0 -2.017970 -0.873676 -0.075486 23 1 0 -2.017970 0.873676 -0.075486 24 1 0 0.494818 0.887386 -0.451202 25 1 0 0.494818 -0.887386 -0.451202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422958 0.000000 3 C 2.367952 1.364295 0.000000 4 C 3.644020 2.341927 1.423411 0.000000 5 C 4.797727 3.609003 2.435194 1.348008 0.000000 6 C 6.113029 4.831726 3.786164 2.490247 1.418589 7 C 7.211291 6.022660 4.843869 3.708085 2.420368 8 C 8.489547 7.242320 6.132732 4.901333 3.698281 9 C 8.834262 7.489799 6.555724 5.191657 4.218052 10 C 7.981583 6.585640 5.831966 4.412750 3.736889 11 C 6.610981 5.221090 4.462468 3.041030 2.485313 12 H 6.101934 4.680441 4.185850 2.805525 2.766268 13 H 8.513147 7.093403 6.507283 5.088656 4.620531 14 H 9.906262 8.549767 7.640887 6.267628 5.309327 15 H 9.350969 8.159573 6.983100 5.834111 4.561502 16 H 7.208871 6.164525 4.872564 3.985310 2.638549 17 H 4.891138 3.934360 2.593811 2.063739 1.091882 18 H 3.897231 2.476541 2.139590 1.091182 2.127448 19 O 2.630030 2.249183 1.221300 2.346950 2.858643 20 C 1.519527 2.382053 3.655100 4.714418 5.990361 21 H 2.162938 3.342225 4.504552 5.681425 6.908762 22 H 2.176675 2.658023 3.955405 4.839258 6.141651 23 H 2.176675 2.658023 3.955405 4.839258 6.141651 24 H 1.099767 2.067976 2.643758 3.969529 4.987689 25 H 1.099767 2.067976 2.643758 3.969529 4.987689 6 7 8 9 10 6 C 0.000000 7 C 1.392368 0.000000 8 C 2.420705 1.375896 0.000000 9 C 2.800638 2.383465 1.376706 0.000000 10 C 2.414331 2.739711 2.378610 1.379169 0.000000 11 C 1.391750 2.371238 2.749047 2.389542 1.374657 12 H 2.166556 3.377157 3.837713 3.357244 2.109453 13 H 3.398093 3.831086 3.369144 2.142553 1.091384 14 H 3.892003 3.375262 2.145611 1.091368 2.147985 15 H 3.404258 2.141296 1.091267 2.142468 3.370830 16 H 2.156064 1.092245 2.122022 3.361046 3.831641 17 H 2.142281 2.590240 3.965423 4.777685 4.556570 18 H 2.796578 4.164628 5.168546 5.168210 4.150123 19 O 4.276117 5.062759 6.424621 7.071016 6.546845 20 C 7.197854 8.404665 9.614690 9.797082 8.802124 21 H 8.171590 9.329038 10.576039 10.820957 9.860727 22 H 7.259621 8.512720 9.666519 9.755814 8.701164 23 H 7.259621 8.512720 9.666519 9.755814 8.701164 24 H 6.338469 7.341696 8.649036 9.086535 8.316320 25 H 6.338469 7.341696 8.649036 9.086535 8.316320 11 12 13 14 15 11 C 0.000000 12 H 1.089606 0.000000 13 H 2.138061 2.416235 0.000000 14 H 3.379668 4.251059 2.473295 0.000000 15 H 3.840295 4.928960 4.273852 2.473975 0.000000 16 H 3.371713 4.300218 4.923021 4.259696 2.436393 17 H 3.430011 3.838814 5.524263 5.846843 4.629852 18 H 2.813708 2.204852 4.616876 6.189473 6.191645 19 O 5.220282 5.140254 7.338677 8.161313 7.138321 20 C 7.467568 6.781336 9.181226 10.836488 10.540952 21 H 8.514980 7.859726 10.265572 11.871586 11.470257 22 H 7.404993 6.650750 9.005295 10.768351 10.624765 23 H 7.404993 6.650750 9.005295 10.768351 10.624765 24 H 6.951062 6.530592 8.907673 10.164917 9.456203 25 H 6.951062 6.530592 8.907673 10.164917 9.456203 16 17 18 19 20 16 H 0.000000 17 H 2.331481 0.000000 18 H 4.671168 3.055811 0.000000 19 O 4.821158 2.511200 3.269994 0.000000 20 C 8.521637 6.245917 4.655251 4.124055 0.000000 21 H 9.366260 7.052930 5.710640 4.750827 1.099606 22 H 8.710957 6.502142 4.631595 4.571350 1.092976 23 H 8.710957 6.502142 4.631595 4.571350 1.092976 24 H 7.241994 4.936357 4.365929 2.590944 2.173444 25 H 7.241994 4.936357 4.365929 2.590944 2.173444 21 22 23 24 25 21 H 0.000000 22 H 1.777059 0.000000 23 H 1.777059 1.747352 0.000000 24 H 2.516929 3.091377 2.540759 0.000000 25 H 2.516929 2.540759 3.091377 1.774773 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748771 -4.180716 0.000000 2 8 0 -0.023847 -2.956259 0.000000 3 6 0 -0.768091 -1.812843 0.000000 4 6 0 0.000000 -0.614454 0.000000 5 6 0 -0.556834 0.613171 0.000000 6 6 0 0.093230 1.874048 0.000000 7 6 0 -0.682551 3.030271 0.000000 8 6 0 -0.118945 4.285436 0.000000 9 6 0 1.250740 4.424291 0.000000 10 6 0 2.044219 3.296240 0.000000 11 6 0 1.474411 2.045240 0.000000 12 1 0 2.148757 1.189379 0.000000 13 1 0 3.130944 3.396980 0.000000 14 1 0 1.703958 5.417104 0.000000 15 1 0 -0.757671 5.170249 0.000000 16 1 0 -1.772208 2.955137 0.000000 17 1 0 -1.648629 0.626933 0.000000 18 1 0 1.083793 -0.741222 0.000000 19 8 0 -1.988434 -1.861170 0.000000 20 6 0 0.254439 -5.322001 0.000000 21 1 0 -0.268033 -6.289553 0.000000 22 1 0 0.910195 -5.286354 -0.873676 23 1 0 0.910195 -5.286354 0.873676 24 1 0 -1.397068 -4.222488 0.887386 25 1 0 -1.397068 -4.222488 -0.887386 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9172726 0.2748354 0.2519553 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 705.1376544228 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 423 RedAO= T EigKep= 2.40D-06 NBF= 299 124 NBsUse= 421 1.00D-06 EigRej= 9.37D-07 NBFU= 297 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/124569/Gau-22217.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.939528 0.000000 0.000000 -0.342473 Ang= -40.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (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") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -577.020350550 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000592079 0.000000000 -0.014297633 2 8 0.001610530 0.000000000 0.019655061 3 6 0.013743836 0.000000000 -0.044052721 4 6 -0.013049242 0.000000000 0.036431667 5 6 -0.003142447 0.000000000 -0.036229427 6 6 0.002911857 0.000000000 0.017279611 7 6 0.017550974 0.000000000 -0.009811992 8 6 0.015119492 0.000000000 0.006499766 9 6 0.003680986 0.000000000 0.017923364 10 6 -0.013220971 0.000000000 0.009241830 11 6 -0.020282429 0.000000000 -0.002124874 12 1 0.004717989 0.000000000 -0.001829947 13 1 0.003559230 0.000000000 -0.003587483 14 1 -0.000845829 0.000000000 -0.004879974 15 1 -0.004480795 0.000000000 -0.002337023 16 1 -0.005488539 0.000000000 0.000609945 17 1 -0.001968440 0.000000000 0.002366657 18 1 0.004036757 0.000000000 -0.001827985 19 8 -0.004282922 0.000000000 0.005045701 20 6 -0.003391283 0.000000000 -0.001031772 21 1 0.001287992 0.000000000 0.004778216 22 1 0.002512945 -0.001573338 -0.001060201 23 1 0.002512945 0.001573338 -0.001060201 24 1 -0.001250279 -0.004161666 0.002149707 25 1 -0.001250279 0.004161666 0.002149707 ------------------------------------------------------------------- Cartesian Forces: Max 0.044052721 RMS 0.010227318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.027602887 RMS 0.005428235 Search for a local minimum. Step number 2 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.66D-02 DEPred=-3.83D-02 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0205D-01 Trust test= 9.56D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.01491 0.02039 0.02416 0.02588 Eigenvalues --- 0.02700 0.02737 0.02756 0.02769 0.02777 Eigenvalues --- 0.02799 0.02801 0.02808 0.02836 0.02860 Eigenvalues --- 0.02865 0.02872 0.02881 0.05240 0.05405 Eigenvalues --- 0.05464 0.05673 0.11314 0.13672 0.15892 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16108 0.21803 Eigenvalues --- 0.21957 0.22000 0.22000 0.22068 0.23336 Eigenvalues --- 0.24536 0.25000 0.25000 0.25918 0.29126 Eigenvalues --- 0.32091 0.32196 0.32237 0.33059 0.33199 Eigenvalues --- 0.33230 0.33252 0.33314 0.33527 0.33587 Eigenvalues --- 0.34442 0.34442 0.42858 0.49801 0.49999 Eigenvalues --- 0.50355 0.51594 0.54524 0.55517 0.55712 Eigenvalues --- 0.56537 0.57073 0.60193 1.00147 RFO step: Lambda=-3.32883434D-03 EMin= 3.20176163D-03 Quartic linear search produced a step of 0.44621. Iteration 1 RMS(Cart)= 0.04061535 RMS(Int)= 0.00059863 Iteration 2 RMS(Cart)= 0.00142212 RMS(Int)= 0.00005729 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00005729 ClnCor: largest displacement from symmetrization is 1.80D-07 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68900 0.00837 0.00658 0.02021 0.02679 2.71579 R2 2.87149 -0.00325 -0.01195 -0.00208 -0.01403 2.85746 R3 2.07826 -0.00471 -0.01154 -0.00755 -0.01909 2.05917 R4 2.07826 -0.00471 -0.01154 -0.00755 -0.01909 2.05917 R5 2.57814 -0.00584 -0.00798 -0.00753 -0.01551 2.56263 R6 2.68986 0.02760 0.05156 0.01636 0.06793 2.75778 R7 2.30792 -0.00642 0.00712 -0.01749 -0.01037 2.29755 R8 2.54737 -0.00527 0.00159 -0.01538 -0.01379 2.53358 R9 2.06203 -0.00443 -0.00802 -0.00958 -0.01760 2.04443 R10 2.68074 0.02717 0.05703 0.00581 0.06284 2.74358 R11 2.06336 -0.00293 -0.00986 -0.00120 -0.01106 2.05230 R12 2.63119 0.01194 0.03580 -0.01006 0.02576 2.65695 R13 2.63003 0.01285 0.03658 -0.00878 0.02781 2.65784 R14 2.60007 0.01214 0.02825 -0.00158 0.02666 2.62673 R15 2.06404 -0.00474 -0.01036 -0.00845 -0.01881 2.04523 R16 2.60160 0.01377 0.03087 -0.00058 0.03027 2.63186 R17 2.06220 -0.00502 -0.01076 -0.00916 -0.01992 2.04228 R18 2.60625 0.01472 0.03288 -0.00051 0.03236 2.63861 R19 2.06239 -0.00495 -0.01053 -0.00912 -0.01966 2.04273 R20 2.59773 0.01102 0.02672 -0.00264 0.02408 2.62181 R21 2.06242 -0.00502 -0.01082 -0.00910 -0.01993 2.04249 R22 2.05906 -0.00389 -0.00986 -0.00521 -0.01507 2.04399 R23 2.07795 -0.00487 -0.01270 -0.00700 -0.01970 2.05826 R24 2.06542 -0.00033 -0.00022 -0.00114 -0.00136 2.06407 R25 2.06542 -0.00033 -0.00022 -0.00114 -0.00136 2.06407 A1 1.88595 -0.00055 -0.00485 0.00225 -0.00257 1.88338 A2 1.91028 -0.00042 0.00182 -0.00944 -0.00762 1.90266 A3 1.91028 -0.00042 0.00182 -0.00944 -0.00762 1.90266 A4 1.93977 0.00107 0.00205 0.01012 0.01213 1.95189 A5 1.93977 0.00107 0.00205 0.01012 0.01213 1.95189 A6 1.87772 -0.00080 -0.00277 -0.00420 -0.00712 1.87060 A7 2.03004 -0.00087 -0.00946 0.00604 -0.00342 2.02662 A8 1.99461 -0.01495 -0.04461 -0.03334 -0.07795 1.91666 A9 2.10822 0.00934 0.00862 0.04327 0.05189 2.16011 A10 2.18035 0.00561 0.03599 -0.00993 0.02606 2.20641 A11 2.14578 -0.00622 -0.00173 -0.03823 -0.03996 2.10582 A12 2.02434 0.00329 0.00913 0.01089 0.02002 2.04436 A13 2.11307 0.00293 -0.00741 0.02734 0.01994 2.13300 A14 2.23974 -0.00143 0.00929 -0.02013 -0.01084 2.22890 A15 2.00923 0.00168 -0.00998 0.02493 0.01495 2.02418 A16 2.03421 -0.00025 0.00068 -0.00480 -0.00411 2.03010 A17 2.07460 -0.00066 -0.00013 -0.00338 -0.00353 2.07107 A18 2.17014 -0.00292 0.00116 -0.01779 -0.01665 2.15349 A19 2.03845 0.00359 -0.00103 0.02118 0.02018 2.05863 A20 2.12858 -0.00194 0.00054 -0.01317 -0.01262 2.11596 A21 2.09292 -0.00195 -0.00889 -0.00908 -0.01798 2.07495 A22 2.06169 0.00389 0.00836 0.02225 0.03060 2.09228 A23 2.09387 -0.00017 -0.00084 0.00092 0.00006 2.09394 A24 2.09429 -0.00052 -0.00140 -0.00364 -0.00503 2.08926 A25 2.09502 0.00069 0.00225 0.00271 0.00497 2.09999 A26 2.08277 0.00055 0.00160 0.00314 0.00471 2.08748 A27 2.10007 -0.00018 -0.00084 -0.00067 -0.00149 2.09859 A28 2.10034 -0.00037 -0.00076 -0.00248 -0.00322 2.09712 A29 2.10118 -0.00007 0.00057 -0.00024 0.00031 2.10149 A30 2.09137 0.00064 0.00191 0.00286 0.00479 2.09616 A31 2.09064 -0.00057 -0.00248 -0.00263 -0.00510 2.08554 A32 2.12152 -0.00196 -0.00083 -0.01184 -0.01265 2.10887 A33 2.11481 -0.00235 -0.00802 -0.01355 -0.02158 2.09323 A34 2.04686 0.00431 0.00885 0.02538 0.03422 2.08108 A35 1.92536 -0.00080 -0.00476 -0.00957 -0.01463 1.91073 A36 1.95154 -0.00213 -0.00607 -0.00754 -0.01372 1.93782 A37 1.95154 -0.00213 -0.00607 -0.00754 -0.01372 1.93782 A38 1.88996 0.00094 0.00298 -0.00268 0.00002 1.88998 A39 1.88996 0.00094 0.00298 -0.00268 0.00002 1.88998 A40 1.85244 0.00349 0.01222 0.03153 0.04381 1.89625 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02695 0.00073 0.00062 0.00806 0.00864 -1.01831 D3 1.02695 -0.00073 -0.00062 -0.00806 -0.00864 1.01831 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.03726 -0.00078 -0.00366 -0.01495 -0.01852 -1.05578 D6 1.03726 0.00078 0.00366 0.01495 0.01852 1.05578 D7 1.04537 0.00021 -0.00039 0.00409 0.00374 1.04910 D8 -3.13349 -0.00056 -0.00405 -0.01086 -0.01478 3.13491 D9 -1.05896 0.00099 0.00327 0.01905 0.02226 -1.03671 D10 -1.04537 -0.00021 0.00039 -0.00409 -0.00374 -1.04910 D11 1.05896 -0.00099 -0.00327 -0.01905 -0.02226 1.03671 D12 3.13349 0.00056 0.00405 0.01086 0.01478 -3.13491 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.027603 0.000450 NO RMS Force 0.005428 0.000300 NO Maximum Displacement 0.130020 0.001800 NO RMS Displacement 0.040772 0.001200 NO Predicted change in Energy=-4.289482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035759 0.000000 -0.070561 2 8 0 0.088329 0.000000 1.361206 3 6 0 1.352950 0.000000 1.850798 4 6 0 1.318646 0.000000 3.309750 5 6 0 2.455612 0.000000 4.020253 6 6 0 2.599934 0.000000 5.464902 7 6 0 3.894560 0.000000 6.013331 8 6 0 4.094664 0.000000 7.388858 9 6 0 3.000946 0.000000 8.251097 10 6 0 1.707659 0.000000 7.724754 11 6 0 1.508306 0.000000 6.351749 12 1 0 0.498354 0.000000 5.964551 13 1 0 0.853095 0.000000 8.386517 14 1 0 3.151585 0.000000 9.321516 15 1 0 5.100683 0.000000 7.783693 16 1 0 4.745600 0.000000 5.344689 17 1 0 3.376406 0.000000 3.444404 18 1 0 0.344509 0.000000 3.780379 19 8 0 2.348016 0.000000 1.152199 20 6 0 -1.509367 0.000000 -0.409584 21 1 0 -1.633060 0.000000 -1.491720 22 1 0 -2.003919 -0.887267 -0.008085 23 1 0 -2.003919 0.887267 -0.008085 24 1 0 0.472229 0.876936 -0.470934 25 1 0 0.472229 -0.876936 -0.470934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437134 0.000000 3 C 2.370682 1.356085 0.000000 4 C 3.641555 2.304454 1.459356 0.000000 5 C 4.789748 3.560135 2.433598 1.340711 0.000000 6 C 6.130924 4.811287 3.823182 2.507265 1.451840 7 C 7.243007 6.010796 4.877137 3.734257 2.458237 8 C 8.526624 7.237632 6.179572 4.934105 3.746197 9 C 8.858418 7.480237 6.609064 5.219870 4.265845 10 C 7.987893 6.566352 5.884656 4.432108 3.779254 11 C 6.605316 5.188627 4.503631 3.047905 2.516597 12 H 6.058701 4.621570 4.201583 2.778641 2.758832 13 H 8.503660 7.066815 6.554806 5.098068 4.651056 14 H 9.918179 8.529366 7.684186 6.284981 5.346753 15 H 9.384686 8.146903 7.017460 5.858324 4.599987 16 H 7.224010 6.128483 4.870046 3.985597 2.645406 17 H 4.898760 3.892450 2.575647 2.062160 1.086030 18 H 3.869670 2.432700 2.177209 1.081867 2.124688 19 O 2.679090 2.269333 1.215811 2.390530 2.870072 20 C 1.512104 2.385022 3.647216 4.672377 5.945126 21 H 2.138004 3.332021 4.482039 5.636194 6.862877 22 H 2.159815 2.653243 3.938433 4.778568 6.074715 23 H 2.159815 2.653243 3.938433 4.778568 6.074715 24 H 1.089664 2.067156 2.633462 3.972280 4.987342 25 H 1.089664 2.067156 2.633462 3.972280 4.987342 6 7 8 9 10 6 C 0.000000 7 C 1.405998 0.000000 8 C 2.436355 1.390006 0.000000 9 C 2.814906 2.409594 1.392722 0.000000 10 C 2.429627 2.776959 2.410522 1.396291 0.000000 11 C 1.406467 2.410132 2.786547 2.415678 1.387402 12 H 2.160159 3.396556 3.868087 3.389876 2.135587 13 H 3.404010 3.857787 3.391621 2.152116 1.080838 14 H 3.895869 3.390589 2.150480 1.080966 2.152806 15 H 3.410357 2.142175 1.080726 2.151130 3.393535 16 H 2.149030 1.082290 2.145308 3.389842 3.859247 17 H 2.164559 2.620662 4.009315 4.821334 4.594138 18 H 2.815060 4.193917 5.204304 5.200383 4.173281 19 O 4.320054 5.101216 6.476627 7.128862 6.603676 20 C 7.169096 8.393823 9.603169 9.764749 8.747383 21 H 8.143268 9.320964 10.567473 10.788720 9.803254 22 H 7.206684 8.475656 9.627810 9.697938 8.623216 23 H 7.206684 8.475656 9.627810 9.697938 8.623216 24 H 6.366340 7.384244 8.698700 9.123445 8.334542 25 H 6.366340 7.384244 8.698700 9.123445 8.334542 11 12 13 14 15 11 C 0.000000 12 H 1.081630 0.000000 13 H 2.137659 2.447808 0.000000 14 H 3.394096 4.278884 2.481387 0.000000 15 H 3.867252 4.948809 4.290152 2.482717 0.000000 16 H 3.390316 4.292240 4.940072 4.284394 2.464716 17 H 3.455785 3.825483 5.549016 5.881410 4.669321 18 H 2.822475 2.189583 4.634131 6.211592 6.216729 19 O 5.266919 5.155578 7.387162 8.208743 7.180103 20 C 7.404186 6.682854 9.107833 10.789754 10.527229 21 H 8.449152 7.754927 10.186291 11.824504 11.461962 22 H 7.319184 6.536130 8.911741 10.696164 10.581796 23 H 7.319184 6.536130 8.911741 10.696164 10.581796 24 H 6.956397 6.495010 8.908901 10.190193 9.504234 25 H 6.956397 6.495010 8.908901 10.190193 9.504234 16 17 18 19 20 16 H 0.000000 17 H 2.342173 0.000000 18 H 4.670832 3.050456 0.000000 19 O 4.829635 2.512328 3.304750 0.000000 20 C 8.499192 6.222861 4.581773 4.161559 0.000000 21 H 9.350068 7.032785 5.630790 4.779045 1.089182 22 H 8.659990 6.454054 4.544757 4.590516 1.092257 23 H 8.659990 6.454054 4.544757 4.590516 1.092257 24 H 7.269950 4.953093 4.342694 2.630999 2.167835 25 H 7.269950 4.953093 4.342694 2.630999 2.167835 21 22 23 24 25 21 H 0.000000 22 H 1.768036 0.000000 23 H 1.768036 1.774534 0.000000 24 H 2.498652 3.075378 2.519056 0.000000 25 H 2.498652 2.519056 3.075378 1.753873 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644524 -4.210718 0.000000 2 8 0 0.009619 -2.931088 0.000000 3 6 0 -0.802841 -1.845328 0.000000 4 6 0 0.000000 -0.626655 0.000000 5 6 0 -0.587077 0.578686 0.000000 6 6 0 0.056744 1.879968 0.000000 7 6 0 -0.749949 3.031522 0.000000 8 6 0 -0.190078 4.303788 0.000000 9 6 0 1.194441 4.454718 0.000000 10 6 0 2.011712 3.322598 0.000000 11 6 0 1.452543 2.052868 0.000000 12 1 0 2.103405 1.188980 0.000000 13 1 0 3.087161 3.430406 0.000000 14 1 0 1.634432 5.442087 0.000000 15 1 0 -0.833557 5.172065 0.000000 16 1 0 -1.826058 2.916013 0.000000 17 1 0 -1.673107 0.578840 0.000000 18 1 0 1.075451 -0.744303 0.000000 19 8 0 -2.016940 -1.909848 0.000000 20 6 0 0.424966 -5.279666 0.000000 21 1 0 -0.044084 -6.262676 0.000000 22 1 0 1.057171 -5.201571 -0.887267 23 1 0 1.057171 -5.201571 0.887267 24 1 0 -1.287523 -4.280732 0.876936 25 1 0 -1.287523 -4.280732 -0.876936 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7837854 0.2751988 0.2512218 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.0941358005 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 423 RedAO= T EigKep= 1.28D-06 NBF= 299 124 NBsUse= 422 1.00D-06 EigRej= 6.81D-07 NBFU= 298 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/124569/Gau-22217.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000000 0.000000 -0.009568 Ang= -1.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (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") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -577.025293008 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000998939 0.000000000 -0.003548042 2 8 0.002214801 0.000000000 0.000345081 3 6 0.002757226 0.000000000 -0.008409971 4 6 0.002739680 0.000000000 0.010120403 5 6 -0.001047385 0.000000000 -0.005463716 6 6 0.001878322 0.000000000 0.007763363 7 6 -0.003412059 0.000000000 0.000458687 8 6 -0.003506008 0.000000000 -0.000782467 9 6 -0.000098852 0.000000000 -0.003674565 10 6 0.002474186 0.000000000 -0.002325534 11 6 0.002646526 0.000000000 0.000452780 12 1 -0.000788652 0.000000000 -0.000168701 13 1 -0.001181037 0.000000000 0.001424871 14 1 0.000197141 0.000000000 0.001583103 15 1 0.001539829 0.000000000 0.000969418 16 1 0.001108858 0.000000000 -0.000680984 17 1 0.000868272 0.000000000 0.000341039 18 1 -0.000776066 0.000000000 -0.001148801 19 8 -0.006908741 0.000000000 0.002978927 20 6 -0.000458585 0.000000000 0.001657505 21 1 -0.000548059 0.000000000 -0.002008010 22 1 -0.000054323 0.000551224 -0.000028859 23 1 -0.000054323 -0.000551224 -0.000028859 24 1 0.000704095 0.001578372 0.000086666 25 1 0.000704095 -0.001578372 0.000086666 ------------------------------------------------------------------- Cartesian Forces: Max 0.010120403 RMS 0.002431845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008797621 RMS 0.001547472 Search for a local minimum. Step number 3 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.94D-03 DEPred=-4.29D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 8.4853D-01 5.9659D-01 Trust test= 1.15D+00 RLast= 1.99D-01 DXMaxT set to 5.97D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.01491 0.02039 0.02413 0.02588 Eigenvalues --- 0.02700 0.02737 0.02756 0.02769 0.02776 Eigenvalues --- 0.02801 0.02801 0.02809 0.02837 0.02860 Eigenvalues --- 0.02866 0.02872 0.02881 0.05220 0.05466 Eigenvalues --- 0.05561 0.05678 0.11353 0.13674 0.15576 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16159 0.21722 Eigenvalues --- 0.21932 0.22000 0.22001 0.22158 0.23247 Eigenvalues --- 0.24986 0.25000 0.25761 0.26121 0.29151 Eigenvalues --- 0.32149 0.32237 0.32360 0.33044 0.33225 Eigenvalues --- 0.33230 0.33255 0.33314 0.33500 0.33636 Eigenvalues --- 0.34442 0.34459 0.39060 0.45514 0.50178 Eigenvalues --- 0.50340 0.50607 0.54190 0.55519 0.56157 Eigenvalues --- 0.56540 0.57072 0.61481 1.01294 RFO step: Lambda=-6.14584654D-04 EMin= 3.20176163D-03 Quartic linear search produced a step of -0.02054. Iteration 1 RMS(Cart)= 0.02178918 RMS(Int)= 0.00005601 Iteration 2 RMS(Cart)= 0.00012514 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000241 ClnCor: largest displacement from symmetrization is 1.53D-07 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71579 0.00382 -0.00055 0.01037 0.00982 2.72561 R2 2.85746 0.00118 0.00029 0.00283 0.00312 2.86058 R3 2.05917 0.00157 0.00039 0.00332 0.00372 2.06288 R4 2.05917 0.00157 0.00039 0.00332 0.00372 2.06288 R5 2.56263 -0.00016 0.00032 -0.00142 -0.00110 2.56153 R6 2.75778 0.00880 -0.00140 0.02172 0.02032 2.77811 R7 2.29755 -0.00737 0.00021 -0.00770 -0.00749 2.29006 R8 2.53358 0.00053 0.00028 0.00018 0.00047 2.53404 R9 2.04443 0.00020 0.00036 -0.00065 -0.00029 2.04414 R10 2.74358 0.00508 -0.00129 0.01425 0.01296 2.75654 R11 2.05230 0.00056 0.00023 0.00072 0.00094 2.05325 R12 2.65695 -0.00275 -0.00053 -0.00241 -0.00294 2.65402 R13 2.65784 -0.00191 -0.00057 -0.00075 -0.00132 2.65652 R14 2.62673 -0.00119 -0.00055 0.00026 -0.00029 2.62644 R15 2.04523 0.00129 0.00039 0.00244 0.00283 2.04806 R16 2.63186 -0.00233 -0.00062 -0.00138 -0.00201 2.62986 R17 2.04228 0.00179 0.00041 0.00381 0.00422 2.04650 R18 2.63861 -0.00192 -0.00066 -0.00050 -0.00116 2.63744 R19 2.04273 0.00159 0.00040 0.00326 0.00367 2.04640 R20 2.62181 -0.00167 -0.00049 -0.00075 -0.00125 2.62056 R21 2.04249 0.00180 0.00041 0.00386 0.00427 2.04676 R22 2.04399 0.00080 0.00031 0.00118 0.00149 2.04547 R23 2.05826 0.00206 0.00040 0.00477 0.00517 2.06343 R24 2.06407 -0.00043 0.00003 -0.00131 -0.00128 2.06278 R25 2.06407 -0.00043 0.00003 -0.00131 -0.00128 2.06278 A1 1.88338 0.00051 0.00005 0.00063 0.00068 1.88406 A2 1.90266 -0.00052 0.00016 -0.00550 -0.00534 1.89732 A3 1.90266 -0.00052 0.00016 -0.00550 -0.00534 1.89732 A4 1.95189 0.00009 -0.00025 0.00265 0.00240 1.95429 A5 1.95189 0.00009 -0.00025 0.00265 0.00240 1.95429 A6 1.87060 0.00031 0.00015 0.00457 0.00470 1.87530 A7 2.02662 -0.00006 0.00007 -0.00070 -0.00063 2.02599 A8 1.91666 0.00526 0.00160 0.01480 0.01640 1.93306 A9 2.16011 -0.00439 -0.00107 -0.01393 -0.01500 2.14511 A10 2.20641 -0.00087 -0.00054 -0.00086 -0.00140 2.20501 A11 2.10582 0.00025 0.00082 -0.00122 -0.00040 2.10542 A12 2.04436 -0.00153 -0.00041 -0.00768 -0.00809 2.03627 A13 2.13300 0.00128 -0.00041 0.00891 0.00850 2.14150 A14 2.22890 0.00042 0.00022 0.00153 0.00175 2.23065 A15 2.02418 0.00056 -0.00031 0.00430 0.00399 2.02818 A16 2.03010 -0.00098 0.00008 -0.00583 -0.00574 2.02436 A17 2.07107 -0.00033 0.00007 -0.00149 -0.00141 2.06966 A18 2.15349 0.00006 0.00034 -0.00068 -0.00034 2.15315 A19 2.05863 0.00027 -0.00041 0.00217 0.00175 2.06038 A20 2.11596 -0.00016 0.00026 -0.00145 -0.00119 2.11477 A21 2.07495 0.00023 0.00037 0.00002 0.00039 2.07533 A22 2.09228 -0.00007 -0.00063 0.00143 0.00080 2.09308 A23 2.09394 0.00001 0.00000 0.00002 0.00001 2.09395 A24 2.08926 0.00034 0.00010 0.00176 0.00186 2.09112 A25 2.09999 -0.00035 -0.00010 -0.00177 -0.00188 2.09812 A26 2.08748 0.00010 -0.00010 0.00082 0.00073 2.08821 A27 2.09859 -0.00003 0.00003 -0.00022 -0.00019 2.09840 A28 2.09712 -0.00008 0.00007 -0.00060 -0.00054 2.09658 A29 2.10149 -0.00015 -0.00001 -0.00053 -0.00054 2.10095 A30 2.09616 -0.00034 -0.00010 -0.00191 -0.00200 2.09415 A31 2.08554 0.00049 0.00010 0.00244 0.00254 2.08808 A32 2.10887 -0.00007 0.00026 -0.00102 -0.00076 2.10811 A33 2.09323 0.00016 0.00044 -0.00054 -0.00010 2.09313 A34 2.08108 -0.00009 -0.00070 0.00157 0.00086 2.08195 A35 1.91073 0.00044 0.00030 0.00264 0.00294 1.91367 A36 1.93782 0.00017 0.00028 -0.00042 -0.00014 1.93768 A37 1.93782 0.00017 0.00028 -0.00042 -0.00014 1.93768 A38 1.88998 -0.00021 0.00000 -0.00029 -0.00029 1.88969 A39 1.88998 -0.00021 0.00000 -0.00029 -0.00029 1.88969 A40 1.89625 -0.00038 -0.00090 -0.00123 -0.00213 1.89412 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01831 0.00011 -0.00018 0.00034 0.00016 -1.01815 D3 1.01831 -0.00011 0.00018 -0.00034 -0.00016 1.01815 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.05578 0.00012 0.00038 0.00107 0.00145 -1.05434 D6 1.05578 -0.00012 -0.00038 -0.00107 -0.00145 1.05434 D7 1.04910 0.00026 -0.00008 0.00478 0.00471 1.05381 D8 3.13491 0.00038 0.00030 0.00585 0.00615 3.14107 D9 -1.03671 0.00013 -0.00046 0.00371 0.00326 -1.03345 D10 -1.04910 -0.00026 0.00008 -0.00478 -0.00471 -1.05381 D11 1.03671 -0.00013 0.00046 -0.00371 -0.00326 1.03345 D12 -3.13491 -0.00038 -0.00030 -0.00585 -0.00615 -3.14107 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008798 0.000450 NO RMS Force 0.001547 0.000300 NO Maximum Displacement 0.076466 0.001800 NO RMS Displacement 0.021772 0.001200 NO Predicted change in Energy=-3.100275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036452 0.000000 -0.086575 2 8 0 0.070720 0.000000 1.351768 3 6 0 1.329116 0.000000 1.855583 4 6 0 1.301841 0.000000 3.325441 5 6 0 2.442807 0.000000 4.029972 6 6 0 2.598120 0.000000 5.480378 7 6 0 3.895935 0.000000 6.017165 8 6 0 4.106092 0.000000 7.391036 9 6 0 3.019565 0.000000 8.260621 10 6 0 1.722645 0.000000 7.744960 11 6 0 1.513058 0.000000 6.374146 12 1 0 0.499812 0.000000 5.993413 13 1 0 0.873018 0.000000 8.416701 14 1 0 3.178548 0.000000 9.331793 15 1 0 5.116339 0.000000 7.781168 16 1 0 4.742679 0.000000 5.340692 17 1 0 3.363238 0.000000 3.452603 18 1 0 0.326370 0.000000 3.792942 19 8 0 2.318457 0.000000 1.155740 20 6 0 -1.507219 0.000000 -0.444765 21 1 0 -1.620562 0.000000 -1.530785 22 1 0 -2.006713 -0.886037 -0.048549 23 1 0 -2.006713 0.886037 -0.048549 24 1 0 0.478793 0.880039 -0.476078 25 1 0 0.478793 -0.880039 -0.476078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442330 0.000000 3 C 2.374185 1.355504 0.000000 4 C 3.665090 2.326165 1.470112 0.000000 5 C 4.805485 3.577649 2.443005 1.340957 0.000000 6 C 6.158891 4.840782 3.840509 2.514774 1.458698 7 C 7.260807 6.033092 4.889512 3.738275 2.461812 8 C 8.548412 7.263401 6.192967 4.938916 3.750103 9 C 8.889034 7.511853 6.624359 5.225570 4.269783 10 C 8.026666 6.603163 5.902510 4.439507 3.784147 11 C 6.643937 5.225382 4.522306 3.056013 2.521822 12 H 6.103592 4.661436 4.220117 2.785916 2.762306 13 H 8.551774 7.110341 6.576952 5.109287 4.659145 14 H 9.951979 8.563843 7.701566 6.292717 5.352628 15 H 9.404927 8.172849 7.032469 5.865484 4.606436 16 H 7.231550 6.143184 4.878360 3.987555 2.647149 17 H 4.907512 3.905660 2.586141 2.065315 1.086531 18 H 3.896446 2.454524 2.181481 1.081712 2.129668 19 O 2.662507 2.256269 1.211848 2.396062 2.876921 20 C 1.513755 2.391113 3.651903 4.701624 5.968749 21 H 2.143629 3.342087 4.490890 5.667749 6.887161 22 H 2.160656 2.657382 3.941895 4.807848 6.100625 23 H 2.160656 2.657382 3.941895 4.807848 6.100625 24 H 1.091631 2.069302 2.633279 3.987910 4.993626 25 H 1.091631 2.069302 2.633279 3.987910 4.993626 6 7 8 9 10 6 C 0.000000 7 C 1.404444 0.000000 8 C 2.434049 1.389852 0.000000 9 C 2.812005 2.408552 1.391661 0.000000 10 C 2.427919 2.776412 2.409582 1.395675 0.000000 11 C 1.405768 2.409469 2.785300 2.414198 1.386743 12 H 2.160117 3.396207 3.867637 3.389601 2.136174 13 H 3.405579 3.859508 3.391866 2.152214 1.083098 14 H 3.894907 3.391372 2.151018 1.082906 2.153531 15 H 3.411021 2.145016 1.082960 2.150892 3.393888 16 H 2.149103 1.083785 2.146894 3.390444 3.860195 17 H 2.167320 2.619302 4.007879 4.820286 4.595201 18 H 2.829892 4.205825 5.218485 5.216652 4.191423 19 O 4.333671 5.110958 6.486491 7.139391 6.616103 20 C 7.208406 8.423218 9.638933 9.812009 8.803613 21 H 8.182523 9.348973 10.601579 10.835240 9.859842 22 H 7.249730 8.509947 9.669482 9.751454 8.685157 23 H 7.249730 8.509947 9.669482 9.751454 8.685157 24 H 6.383211 7.390097 8.707655 9.141111 8.361046 25 H 6.383211 7.390097 8.707655 9.141111 8.361046 11 12 13 14 15 11 C 0.000000 12 H 1.082417 0.000000 13 H 2.140486 2.451858 0.000000 14 H 3.394338 4.280235 2.480496 0.000000 15 H 3.868249 4.950596 4.290650 2.481829 0.000000 16 H 3.390941 4.292781 4.943289 4.286653 2.468916 17 H 3.458119 3.828176 5.553689 5.882091 4.670101 18 H 2.840923 2.207296 4.655961 6.230072 6.232957 19 O 5.280193 5.168226 7.403435 8.221168 7.191971 20 C 7.457856 6.743760 9.175570 10.841471 10.561131 21 H 8.503383 7.817259 10.255263 11.875482 11.493403 22 H 7.377321 6.600987 8.985453 10.754665 10.622025 23 H 7.377321 6.600987 8.985453 10.754665 10.622025 24 H 6.983534 6.529106 8.944909 10.210655 9.511226 25 H 6.983534 6.529106 8.944909 10.210655 9.511226 16 17 18 19 20 16 H 0.000000 17 H 2.338319 0.000000 18 H 4.679670 3.055879 0.000000 19 O 4.836391 2.523321 3.305033 0.000000 20 C 8.516615 6.237854 4.617381 4.146976 0.000000 21 H 9.365257 7.047866 5.668564 4.767944 1.091919 22 H 8.682354 6.471437 4.580982 4.576294 1.091578 23 H 8.682354 6.471437 4.580982 4.576294 1.091578 24 H 7.265673 4.952678 4.361448 2.611831 2.172485 25 H 7.265673 4.952678 4.361448 2.611831 2.172485 21 22 23 24 25 21 H 0.000000 22 H 1.769519 0.000000 23 H 1.769519 1.772073 0.000000 24 H 2.508818 3.078887 2.522015 0.000000 25 H 2.508818 2.522015 3.078887 1.760077 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780133 -4.203695 0.000000 2 8 0 -0.071101 -2.947673 0.000000 3 6 0 -0.838367 -1.830224 0.000000 4 6 0 0.000000 -0.622595 0.000000 5 6 0 -0.558192 0.596662 0.000000 6 6 0 0.117485 1.889434 0.000000 7 6 0 -0.664276 3.056187 0.000000 8 6 0 -0.076693 4.315726 0.000000 9 6 0 1.309745 4.436175 0.000000 10 6 0 2.102485 3.287492 0.000000 11 6 0 1.516126 2.030814 0.000000 12 1 0 2.147756 1.151798 0.000000 13 1 0 3.182057 3.374820 0.000000 14 1 0 1.771920 5.415501 0.000000 15 1 0 -0.700613 5.200896 0.000000 16 1 0 -1.744075 2.963322 0.000000 17 1 0 -1.644296 0.627133 0.000000 18 1 0 1.070920 -0.775008 0.000000 19 8 0 -2.049761 -1.863398 0.000000 20 6 0 0.244616 -5.317851 0.000000 21 1 0 -0.263766 -6.284203 0.000000 22 1 0 0.880016 -5.265429 -0.886037 23 1 0 0.880016 -5.265429 0.886037 24 1 0 -1.424911 -4.241791 0.880039 25 1 0 -1.424911 -4.241791 -0.880039 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8225150 0.2728032 0.2495322 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 701.0709303919 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 423 RedAO= T EigKep= 1.29D-06 NBF= 299 124 NBsUse= 422 1.00D-06 EigRej= 6.95D-07 NBFU= 298 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/124569/Gau-22217.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.000000 0.000000 0.014169 Ang= 1.62 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (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") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -577.025646281 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172961 0.000000000 -0.001856279 2 8 -0.000300079 0.000000000 0.002121871 3 6 0.000025279 0.000000000 -0.004627332 4 6 0.001514051 0.000000000 0.003557707 5 6 -0.001144526 0.000000000 -0.002439963 6 6 0.000657177 0.000000000 0.003207032 7 6 -0.001955872 0.000000000 -0.000090641 8 6 -0.001431776 0.000000000 -0.000172220 9 6 -0.000042562 0.000000000 -0.001687804 10 6 0.001047781 0.000000000 -0.000875162 11 6 0.001644480 0.000000000 -0.000207972 12 1 -0.000316100 0.000000000 -0.000028847 13 1 -0.000134509 0.000000000 0.000281798 14 1 0.000033481 0.000000000 0.000296274 15 1 0.000226513 0.000000000 0.000202044 16 1 0.000352424 0.000000000 0.000003315 17 1 0.000270316 0.000000000 0.000124494 18 1 -0.000600983 0.000000000 -0.000267861 19 8 -0.000150800 0.000000000 0.001642895 20 6 0.000373342 0.000000000 0.000662489 21 1 0.000033124 0.000000000 -0.000250876 22 1 -0.000142585 0.000098295 0.000031357 23 1 -0.000142585 -0.000098295 0.000031357 24 1 0.000005725 0.000146613 0.000171162 25 1 0.000005725 -0.000146613 0.000171162 ------------------------------------------------------------------- Cartesian Forces: Max 0.004627332 RMS 0.001034980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001898172 RMS 0.000496957 Search for a local minimum. Step number 4 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.53D-04 DEPred=-3.10D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-02 DXNew= 1.0033D+00 1.2882D-01 Trust test= 1.14D+00 RLast= 4.29D-02 DXMaxT set to 5.97D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.01491 0.02039 0.02415 0.02588 Eigenvalues --- 0.02701 0.02737 0.02756 0.02770 0.02776 Eigenvalues --- 0.02801 0.02801 0.02809 0.02837 0.02860 Eigenvalues --- 0.02866 0.02872 0.02881 0.05225 0.05406 Eigenvalues --- 0.05470 0.05657 0.11370 0.13675 0.15112 Eigenvalues --- 0.15839 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16031 0.21427 Eigenvalues --- 0.21989 0.21999 0.22008 0.22167 0.23117 Eigenvalues --- 0.24815 0.24989 0.25542 0.27779 0.29224 Eigenvalues --- 0.32135 0.32237 0.32388 0.33152 0.33228 Eigenvalues --- 0.33250 0.33262 0.33321 0.33531 0.33744 Eigenvalues --- 0.34442 0.34532 0.36783 0.45033 0.50178 Eigenvalues --- 0.50318 0.50770 0.54176 0.55514 0.56158 Eigenvalues --- 0.56574 0.57074 0.61401 0.99521 RFO step: Lambda=-7.56249229D-05 EMin= 3.20176163D-03 Quartic linear search produced a step of 0.11875. Iteration 1 RMS(Cart)= 0.00165615 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000135 ClnCor: largest displacement from symmetrization is 1.17D-07 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72561 0.00101 0.00117 0.00284 0.00401 2.72962 R2 2.86058 -0.00022 0.00037 -0.00122 -0.00085 2.85973 R3 2.06288 0.00006 0.00044 -0.00012 0.00032 2.06320 R4 2.06288 0.00006 0.00044 -0.00012 0.00032 2.06320 R5 2.56153 -0.00040 -0.00013 -0.00110 -0.00123 2.56030 R6 2.77811 0.00189 0.00241 0.00544 0.00786 2.78596 R7 2.29006 -0.00107 -0.00089 -0.00114 -0.00203 2.28803 R8 2.53404 -0.00140 0.00006 -0.00278 -0.00272 2.53132 R9 2.04414 0.00043 -0.00003 0.00120 0.00117 2.04530 R10 2.75654 0.00093 0.00154 0.00337 0.00491 2.76145 R11 2.05325 0.00016 0.00011 0.00028 0.00039 2.05363 R12 2.65402 -0.00190 -0.00035 -0.00306 -0.00341 2.65060 R13 2.65652 -0.00167 -0.00016 -0.00254 -0.00269 2.65382 R14 2.62644 -0.00089 -0.00003 -0.00109 -0.00112 2.62532 R15 2.04806 0.00027 0.00034 0.00064 0.00098 2.04903 R16 2.62986 -0.00148 -0.00024 -0.00214 -0.00238 2.62747 R17 2.04650 0.00029 0.00050 0.00066 0.00117 2.04766 R18 2.63744 -0.00125 -0.00014 -0.00165 -0.00178 2.63566 R19 2.04640 0.00030 0.00044 0.00071 0.00115 2.04754 R20 2.62056 -0.00109 -0.00015 -0.00153 -0.00167 2.61889 R21 2.04676 0.00028 0.00051 0.00064 0.00115 2.04791 R22 2.04547 0.00031 0.00018 0.00075 0.00092 2.04640 R23 2.06343 0.00025 0.00061 0.00050 0.00111 2.06454 R24 2.06278 0.00000 -0.00015 -0.00001 -0.00017 2.06262 R25 2.06278 0.00000 -0.00015 -0.00001 -0.00017 2.06262 A1 1.88406 -0.00052 0.00008 -0.00354 -0.00346 1.88060 A2 1.89732 0.00008 -0.00063 -0.00066 -0.00129 1.89603 A3 1.89732 0.00008 -0.00063 -0.00066 -0.00129 1.89603 A4 1.95429 0.00017 0.00028 0.00134 0.00162 1.95591 A5 1.95429 0.00017 0.00028 0.00134 0.00162 1.95591 A6 1.87530 0.00003 0.00056 0.00210 0.00265 1.87794 A7 2.02599 -0.00036 -0.00008 -0.00193 -0.00200 2.02399 A8 1.93306 -0.00053 0.00195 -0.00384 -0.00189 1.93117 A9 2.14511 0.00170 -0.00178 0.00798 0.00620 2.15131 A10 2.20501 -0.00117 -0.00017 -0.00415 -0.00431 2.20070 A11 2.10542 -0.00045 -0.00005 -0.00237 -0.00242 2.10300 A12 2.03627 -0.00029 -0.00096 -0.00201 -0.00298 2.03329 A13 2.14150 0.00074 0.00101 0.00439 0.00540 2.14690 A14 2.23065 -0.00035 0.00021 -0.00151 -0.00130 2.22935 A15 2.02818 0.00043 0.00047 0.00230 0.00277 2.03095 A16 2.02436 -0.00008 -0.00068 -0.00079 -0.00147 2.02289 A17 2.06966 -0.00003 -0.00017 -0.00006 -0.00022 2.06943 A18 2.15315 -0.00029 -0.00004 -0.00122 -0.00126 2.15189 A19 2.06038 0.00032 0.00021 0.00127 0.00148 2.06187 A20 2.11477 -0.00011 -0.00014 -0.00063 -0.00077 2.11400 A21 2.07533 0.00028 0.00005 0.00159 0.00163 2.07697 A22 2.09308 -0.00017 0.00010 -0.00096 -0.00087 2.09222 A23 2.09395 -0.00005 0.00000 -0.00017 -0.00017 2.09378 A24 2.09112 0.00013 0.00022 0.00075 0.00097 2.09209 A25 2.09812 -0.00008 -0.00022 -0.00058 -0.00080 2.09731 A26 2.08821 0.00002 0.00009 0.00036 0.00045 2.08865 A27 2.09840 0.00000 -0.00002 -0.00012 -0.00015 2.09825 A28 2.09658 -0.00002 -0.00006 -0.00023 -0.00030 2.09628 A29 2.10095 -0.00008 -0.00006 -0.00028 -0.00035 2.10061 A30 2.09415 -0.00010 -0.00024 -0.00075 -0.00099 2.09316 A31 2.08808 0.00018 0.00030 0.00103 0.00134 2.08942 A32 2.10811 -0.00009 -0.00009 -0.00055 -0.00064 2.10746 A33 2.09313 0.00013 -0.00001 0.00057 0.00055 2.09369 A34 2.08195 -0.00004 0.00010 -0.00001 0.00009 2.08203 A35 1.91367 -0.00013 0.00035 -0.00110 -0.00076 1.91292 A36 1.93768 0.00018 -0.00002 0.00099 0.00098 1.93866 A37 1.93768 0.00018 -0.00002 0.00099 0.00098 1.93866 A38 1.88969 -0.00001 -0.00003 0.00005 0.00002 1.88971 A39 1.88969 -0.00001 -0.00003 0.00005 0.00002 1.88971 A40 1.89412 -0.00021 -0.00025 -0.00103 -0.00128 1.89284 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01815 -0.00006 0.00002 -0.00089 -0.00086 -1.01902 D3 1.01815 0.00006 -0.00002 0.00089 0.00086 1.01902 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.05434 0.00002 0.00017 -0.00002 0.00015 -1.05418 D6 1.05434 -0.00002 -0.00017 0.00002 -0.00015 1.05418 D7 1.05381 0.00014 0.00056 0.00230 0.00287 1.05668 D8 3.14107 0.00016 0.00073 0.00228 0.00302 -3.13910 D9 -1.03345 0.00013 0.00039 0.00232 0.00271 -1.03073 D10 -1.05381 -0.00014 -0.00056 -0.00230 -0.00287 -1.05668 D11 1.03345 -0.00013 -0.00039 -0.00232 -0.00271 1.03073 D12 -3.14107 -0.00016 -0.00073 -0.00228 -0.00302 3.13910 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001898 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.005999 0.001800 NO RMS Displacement 0.001657 0.001200 NO Predicted change in Energy=-4.318869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035487 0.000000 -0.089201 2 8 0 0.070823 0.000000 1.351333 3 6 0 1.329265 0.000000 1.853278 4 6 0 1.301036 0.000000 3.327276 5 6 0 2.442058 0.000000 4.028968 6 6 0 2.598405 0.000000 5.481875 7 6 0 3.894950 0.000000 6.017007 8 6 0 4.104987 0.000000 7.390296 9 6 0 3.019276 0.000000 8.258882 10 6 0 1.723104 0.000000 7.743895 11 6 0 1.513783 0.000000 6.373937 12 1 0 0.500149 0.000000 5.992845 13 1 0 0.873834 0.000000 8.417066 14 1 0 3.178297 0.000000 9.330662 15 1 0 5.115420 0.000000 7.781656 16 1 0 4.742698 0.000000 5.340964 17 1 0 3.363209 0.000000 3.452361 18 1 0 0.323345 0.000000 3.791555 19 8 0 2.321149 0.000000 1.158914 20 6 0 -1.506796 0.000000 -0.443233 21 1 0 -1.622372 0.000000 -1.529611 22 1 0 -2.006111 -0.885556 -0.045963 23 1 0 -2.006111 0.885556 -0.045963 24 1 0 0.479689 0.881029 -0.477028 25 1 0 0.479689 -0.881029 -0.477028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444452 0.000000 3 C 2.373979 1.354852 0.000000 4 C 3.668598 2.327612 1.474268 0.000000 5 C 4.805990 3.576658 2.443754 1.339515 0.000000 6 C 6.162327 4.842525 3.844142 2.515047 1.461295 7 C 7.261826 6.032616 4.890744 3.736715 2.462356 8 C 8.549058 7.262475 6.193803 4.936625 3.750181 9 C 8.889436 7.510500 6.624794 5.222364 4.269117 10 C 8.028078 6.602642 5.903768 4.436740 3.783858 11 C 6.646232 5.225771 4.524423 3.054080 2.522018 12 H 6.105587 4.661325 4.221782 2.783285 2.761851 13 H 8.554733 7.111218 6.579570 5.107687 4.659907 14 H 9.953001 8.563065 7.702609 6.290052 5.352571 15 H 9.406500 8.172944 7.034247 5.864386 4.607552 16 H 7.233100 6.143579 4.880110 3.987477 2.648448 17 H 4.908544 3.905653 2.587276 2.065963 1.086736 18 H 3.897311 2.453254 2.183757 1.082328 2.131973 19 O 2.666744 2.258537 1.210774 2.396336 2.872599 20 C 1.513304 2.389424 3.649274 4.701134 5.966073 21 H 2.143125 3.341668 4.489554 5.668833 6.886028 22 H 2.160889 2.655241 3.939043 4.806264 6.097170 23 H 2.160889 2.655241 3.939043 4.806264 6.097170 24 H 1.091800 2.070335 2.632170 3.990433 4.993105 25 H 1.091800 2.070335 2.632170 3.990433 4.993105 6 7 8 9 10 6 C 0.000000 7 C 1.402639 0.000000 8 C 2.431432 1.389258 0.000000 9 C 2.808719 2.406826 1.390400 0.000000 10 C 2.425466 2.774718 2.407987 1.394731 0.000000 11 C 1.404343 2.407770 2.783401 2.412369 1.385857 12 H 2.159575 3.394887 3.866229 3.388351 2.135836 13 H 3.404335 3.858424 3.390370 2.151265 1.083706 14 H 3.892228 3.390266 2.150297 1.083513 2.153002 15 H 3.409451 2.145585 1.083576 2.149783 3.392526 16 H 2.148918 1.084302 2.146261 3.388869 3.859019 17 H 2.168836 2.619190 4.007189 4.818810 4.594258 18 H 2.834268 4.208206 5.220321 5.217763 4.192888 19 O 4.331843 5.106654 6.481682 7.134208 6.612082 20 C 7.208299 8.421019 9.636196 9.808778 8.801211 21 H 8.183880 9.348384 10.600348 10.833258 9.858505 22 H 7.248639 8.506841 9.665799 9.747265 8.681770 23 H 7.248639 8.506841 9.665799 9.747265 8.681770 24 H 6.385428 7.390041 8.707111 9.140122 8.360973 25 H 6.385428 7.390041 8.707111 9.140122 8.360973 11 12 13 14 15 11 C 0.000000 12 H 1.082906 0.000000 13 H 2.141007 2.452854 0.000000 14 H 3.393056 4.279428 2.478953 0.000000 15 H 3.866970 4.949805 4.288916 2.480295 0.000000 16 H 3.390122 4.292338 4.942724 4.285446 2.468988 17 H 3.457742 3.827684 5.553853 5.881208 4.670443 18 H 2.843561 2.208378 4.658153 6.231569 6.235774 19 O 5.277149 5.165552 7.401047 8.216579 7.188092 20 C 7.456387 6.741730 9.174546 10.838778 10.559476 21 H 8.503031 7.816165 10.255117 11.874003 11.493369 22 H 7.374888 6.597935 8.983382 10.750972 10.619418 23 H 7.374888 6.597935 8.983382 10.750972 10.619418 24 H 6.984360 6.529616 8.946311 10.210264 9.511681 25 H 6.984360 6.529616 8.946311 10.210264 9.511681 16 17 18 19 20 16 H 0.000000 17 H 2.338762 0.000000 18 H 4.683091 3.058729 0.000000 19 O 4.832540 2.519085 3.304848 0.000000 20 C 8.515462 6.236393 4.613334 4.149703 0.000000 21 H 9.365837 7.048125 5.665741 4.772790 1.092508 22 H 8.680415 6.469319 4.575710 4.578331 1.091489 23 H 8.680415 6.469319 4.575710 4.578331 1.091489 24 H 7.266256 4.952878 4.361360 2.616007 2.173356 25 H 7.266256 4.952878 4.361360 2.616007 2.173356 21 22 23 24 25 21 H 0.000000 22 H 1.769937 0.000000 23 H 1.769937 1.771112 0.000000 24 H 2.510538 3.079910 2.522904 0.000000 25 H 2.510538 2.522904 3.079910 1.762057 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794769 -4.203029 0.000000 2 8 0 -0.080056 -2.947789 0.000000 3 6 0 -0.845065 -1.829583 0.000000 4 6 0 0.000000 -0.621555 0.000000 5 6 0 -0.556182 0.597036 0.000000 6 6 0 0.123886 1.890439 0.000000 7 6 0 -0.654261 3.057437 0.000000 8 6 0 -0.063148 4.314666 0.000000 9 6 0 1.322409 4.430605 0.000000 10 6 0 2.111474 3.280539 0.000000 11 6 0 1.521624 2.026475 0.000000 12 1 0 2.150751 1.145065 0.000000 13 1 0 3.191802 3.366034 0.000000 14 1 0 1.787810 5.409074 0.000000 15 1 0 -0.683894 5.202817 0.000000 16 1 0 -1.734926 2.968710 0.000000 17 1 0 -1.642362 0.631781 0.000000 18 1 0 1.070508 -0.781074 0.000000 19 8 0 -2.055610 -1.853177 0.000000 20 6 0 0.229420 -5.317087 0.000000 21 1 0 -0.280188 -6.283459 0.000000 22 1 0 0.865413 -5.265586 -0.885556 23 1 0 0.865413 -5.265586 0.885556 24 1 0 -1.438666 -4.237849 0.881029 25 1 0 -1.438666 -4.237849 -0.881029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8226367 0.2728858 0.2496026 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 701.1411846732 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 423 RedAO= T EigKep= 1.30D-06 NBF= 299 124 NBsUse= 422 1.00D-06 EigRej= 6.98D-07 NBFU= 298 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/124569/Gau-22217.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001533 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (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") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -577.025695558 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036898 0.000000000 -0.000616567 2 8 0.000462837 0.000000000 0.000672673 3 6 -0.000456072 0.000000000 -0.000508830 4 6 0.000328844 0.000000000 0.000635515 5 6 -0.000245407 0.000000000 -0.000157806 6 6 0.000153774 0.000000000 0.000517137 7 6 -0.000576458 0.000000000 -0.000268728 8 6 -0.000177435 0.000000000 0.000138717 9 6 0.000017867 0.000000000 -0.000245718 10 6 0.000137886 0.000000000 -0.000013490 11 6 0.000435758 0.000000000 -0.000292542 12 1 0.000006227 0.000000000 0.000042354 13 1 0.000090786 0.000000000 -0.000060573 14 1 -0.000020448 0.000000000 -0.000077362 15 1 -0.000101590 0.000000000 -0.000043197 16 1 0.000007371 0.000000000 0.000111519 17 1 -0.000013001 0.000000000 0.000044896 18 1 -0.000016314 0.000000000 -0.000070000 19 8 0.000074781 0.000000000 0.000075050 20 6 0.000201242 0.000000000 -0.000220285 21 1 -0.000056395 0.000000000 0.000089910 22 1 -0.000026203 -0.000019940 0.000023534 23 1 -0.000026203 0.000019940 0.000023534 24 1 -0.000082472 -0.000084869 0.000100131 25 1 -0.000082472 0.000084869 0.000100131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672673 RMS 0.000213822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612552 RMS 0.000128001 Search for a local minimum. Step number 5 out of a maximum of 125 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= -4.93D-05 DEPred=-4.32D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 1.0033D+00 5.7879D-02 Trust test= 1.14D+00 RLast= 1.93D-02 DXMaxT set to 5.97D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00320 0.01491 0.02039 0.02413 0.02588 Eigenvalues --- 0.02702 0.02737 0.02756 0.02770 0.02776 Eigenvalues --- 0.02801 0.02801 0.02809 0.02837 0.02860 Eigenvalues --- 0.02866 0.02872 0.02881 0.05249 0.05408 Eigenvalues --- 0.05458 0.05656 0.11365 0.13659 0.14879 Eigenvalues --- 0.15706 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16022 0.16100 0.21284 Eigenvalues --- 0.21991 0.22000 0.22075 0.22214 0.23019 Eigenvalues --- 0.24644 0.25064 0.25388 0.27416 0.29101 Eigenvalues --- 0.32083 0.32233 0.32237 0.33186 0.33227 Eigenvalues --- 0.33249 0.33315 0.33364 0.33571 0.33646 Eigenvalues --- 0.34442 0.34466 0.36445 0.45510 0.50172 Eigenvalues --- 0.50389 0.51240 0.53980 0.54506 0.55534 Eigenvalues --- 0.56747 0.57082 0.57734 1.00141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.04303784D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16649 -0.16649 Iteration 1 RMS(Cart)= 0.00066122 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 6.05D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72962 0.00050 0.00067 0.00105 0.00172 2.73134 R2 2.85973 -0.00007 -0.00014 -0.00016 -0.00030 2.85943 R3 2.06320 -0.00014 0.00005 -0.00053 -0.00048 2.06273 R4 2.06320 -0.00014 0.00005 -0.00053 -0.00048 2.06273 R5 2.56030 -0.00038 -0.00020 -0.00078 -0.00099 2.55931 R6 2.78596 0.00025 0.00131 0.00020 0.00151 2.78747 R7 2.28803 0.00002 -0.00034 0.00017 -0.00017 2.28786 R8 2.53132 -0.00039 -0.00045 -0.00046 -0.00091 2.53041 R9 2.04530 -0.00002 0.00019 -0.00021 -0.00002 2.04528 R10 2.76145 -0.00020 0.00082 -0.00053 0.00028 2.76173 R11 2.05363 -0.00003 0.00006 -0.00019 -0.00013 2.05350 R12 2.65060 -0.00061 -0.00057 -0.00082 -0.00139 2.64922 R13 2.65382 -0.00056 -0.00045 -0.00076 -0.00121 2.65261 R14 2.62532 -0.00012 -0.00019 -0.00001 -0.00020 2.62512 R15 2.04903 -0.00006 0.00016 -0.00031 -0.00015 2.04888 R16 2.62747 -0.00037 -0.00040 -0.00037 -0.00076 2.62671 R17 2.04766 -0.00011 0.00019 -0.00047 -0.00028 2.04738 R18 2.63566 -0.00032 -0.00030 -0.00030 -0.00060 2.63506 R19 2.04754 -0.00008 0.00019 -0.00038 -0.00019 2.04735 R20 2.61889 -0.00019 -0.00028 -0.00011 -0.00038 2.61851 R21 2.04791 -0.00011 0.00019 -0.00048 -0.00028 2.04762 R22 2.04640 -0.00002 0.00015 -0.00019 -0.00004 2.04636 R23 2.06454 -0.00008 0.00019 -0.00039 -0.00020 2.06434 R24 2.06262 0.00004 -0.00003 0.00012 0.00010 2.06271 R25 2.06262 0.00004 -0.00003 0.00012 0.00010 2.06271 A1 1.88060 0.00013 -0.00058 0.00098 0.00041 1.88100 A2 1.89603 -0.00006 -0.00022 -0.00041 -0.00063 1.89540 A3 1.89603 -0.00006 -0.00022 -0.00041 -0.00063 1.89540 A4 1.95591 -0.00002 0.00027 -0.00021 0.00006 1.95597 A5 1.95591 -0.00002 0.00027 -0.00021 0.00006 1.95597 A6 1.87794 0.00004 0.00044 0.00022 0.00066 1.87860 A7 2.02399 0.00003 -0.00033 0.00029 -0.00004 2.02394 A8 1.93117 -0.00001 -0.00031 0.00028 -0.00004 1.93114 A9 2.15131 0.00012 0.00103 -0.00046 0.00058 2.15189 A10 2.20070 -0.00011 -0.00072 0.00018 -0.00054 2.20016 A11 2.10300 -0.00003 -0.00040 0.00019 -0.00022 2.10278 A12 2.03329 -0.00006 -0.00050 -0.00018 -0.00068 2.03261 A13 2.14690 0.00009 0.00090 0.00000 0.00089 2.14779 A14 2.22935 -0.00011 -0.00022 -0.00031 -0.00053 2.22882 A15 2.03095 0.00009 0.00046 0.00015 0.00061 2.03156 A16 2.02289 0.00002 -0.00024 0.00016 -0.00008 2.02281 A17 2.06943 0.00004 -0.00004 0.00024 0.00020 2.06963 A18 2.15189 -0.00013 -0.00021 -0.00034 -0.00055 2.15133 A19 2.06187 0.00009 0.00025 0.00010 0.00035 2.06222 A20 2.11400 0.00000 -0.00013 0.00002 -0.00011 2.11389 A21 2.07697 0.00010 0.00027 0.00049 0.00076 2.07772 A22 2.09222 -0.00009 -0.00014 -0.00050 -0.00065 2.09157 A23 2.09378 -0.00002 -0.00003 -0.00001 -0.00004 2.09374 A24 2.09209 0.00000 0.00016 -0.00012 0.00005 2.09214 A25 2.09731 0.00002 -0.00013 0.00013 -0.00001 2.09731 A26 2.08865 -0.00005 0.00007 -0.00013 -0.00006 2.08859 A27 2.09825 0.00003 -0.00002 0.00011 0.00008 2.09833 A28 2.09628 0.00002 -0.00005 0.00003 -0.00002 2.09626 A29 2.10061 -0.00003 -0.00006 -0.00003 -0.00009 2.10052 A30 2.09316 0.00000 -0.00016 0.00005 -0.00012 2.09305 A31 2.08942 0.00002 0.00022 -0.00002 0.00021 2.08962 A32 2.10746 0.00001 -0.00011 0.00005 -0.00005 2.10741 A33 2.09369 0.00003 0.00009 0.00019 0.00028 2.09397 A34 2.08203 -0.00004 0.00001 -0.00024 -0.00023 2.08181 A35 1.91292 0.00010 -0.00013 0.00099 0.00086 1.91378 A36 1.93866 -0.00001 0.00016 -0.00028 -0.00012 1.93854 A37 1.93866 -0.00001 0.00016 -0.00028 -0.00012 1.93854 A38 1.88971 -0.00004 0.00000 -0.00012 -0.00012 1.88959 A39 1.88971 -0.00004 0.00000 -0.00012 -0.00012 1.88959 A40 1.89284 -0.00002 -0.00021 -0.00019 -0.00041 1.89244 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01902 0.00001 -0.00014 0.00009 -0.00005 -1.01907 D3 1.01902 -0.00001 0.00014 -0.00009 0.00005 1.01907 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.05418 0.00002 0.00003 0.00031 0.00034 -1.05385 D6 1.05418 -0.00002 -0.00003 -0.00031 -0.00034 1.05385 D7 1.05668 0.00001 0.00048 -0.00001 0.00047 1.05715 D8 -3.13910 0.00003 0.00050 0.00031 0.00081 -3.13829 D9 -1.03073 -0.00001 0.00045 -0.00032 0.00014 -1.03060 D10 -1.05668 -0.00001 -0.00048 0.00001 -0.00047 -1.05715 D11 1.03073 0.00001 -0.00045 0.00032 -0.00014 1.03060 D12 3.13910 -0.00003 -0.00050 -0.00031 -0.00081 3.13829 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.002336 0.001800 NO RMS Displacement 0.000661 0.001200 YES Predicted change in Energy=-2.630139D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035721 0.000000 -0.089296 2 8 0 0.071156 0.000000 1.352109 3 6 0 1.329310 0.000000 1.853369 4 6 0 1.301590 0.000000 3.328176 5 6 0 2.442603 0.000000 4.028963 6 6 0 2.599028 0.000000 5.482012 7 6 0 3.894810 0.000000 6.017071 8 6 0 4.104460 0.000000 7.390313 9 6 0 3.018797 0.000000 8.258312 10 6 0 1.723109 0.000000 7.742965 11 6 0 1.514446 0.000000 6.373113 12 1 0 0.500919 0.000000 5.991797 13 1 0 0.873788 0.000000 8.415830 14 1 0 3.177384 0.000000 9.330055 15 1 0 5.114630 0.000000 7.781939 16 1 0 4.743114 0.000000 5.341855 17 1 0 3.363718 0.000000 3.452427 18 1 0 0.323759 0.000000 3.792135 19 8 0 2.321248 0.000000 1.159240 20 6 0 -1.506853 0.000000 -0.443379 21 1 0 -1.623289 0.000000 -1.529557 22 1 0 -2.006175 -0.885468 -0.045781 23 1 0 -2.006175 0.885468 -0.045781 24 1 0 0.479318 0.881038 -0.476572 25 1 0 0.479318 -0.881038 -0.476572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445362 0.000000 3 C 2.374291 1.354331 0.000000 4 C 3.669812 2.327834 1.475068 0.000000 5 C 4.806470 3.576214 2.443897 1.339034 0.000000 6 C 6.162904 4.842131 3.844377 2.514429 1.461445 7 C 7.262011 6.031766 4.890624 3.735632 2.462007 8 C 8.549015 7.261367 6.193481 4.935284 3.749725 9 C 8.888905 7.508943 6.624021 5.220635 4.268418 10 C 8.027317 6.600909 5.902747 4.434867 3.783052 11 C 6.645732 5.224325 4.523534 3.052367 2.521213 12 H 6.104726 4.659550 4.220523 2.781357 2.760951 13 H 8.553618 7.109176 6.578252 5.105608 4.658947 14 H 9.952298 8.561325 7.701702 6.288176 5.351774 15 H 9.406512 8.171863 7.033960 5.863043 4.607012 16 H 7.234271 6.143717 4.880942 3.987353 2.648780 17 H 4.909174 3.905419 2.587625 2.065868 1.086668 18 H 3.898043 2.453067 2.184021 1.082318 2.132038 19 O 2.667236 2.258343 1.210684 2.396661 2.872287 20 C 1.513143 2.390374 3.649503 4.702338 5.966577 21 H 2.143530 3.342924 4.490215 5.670317 6.886844 22 H 2.160703 2.655834 3.939071 4.807177 6.097476 23 H 2.160703 2.655834 3.939071 4.807177 6.097476 24 H 1.091548 2.070483 2.631984 3.991049 4.993052 25 H 1.091548 2.070483 2.631984 3.991049 4.993052 6 7 8 9 10 6 C 0.000000 7 C 1.401906 0.000000 8 C 2.430625 1.389153 0.000000 9 C 2.807854 2.406358 1.389995 0.000000 10 C 2.424695 2.773986 2.407321 1.394413 0.000000 11 C 1.403701 2.406844 2.782601 2.411855 1.385654 12 H 2.159153 3.393985 3.865405 3.387742 2.135495 13 H 3.403490 3.857541 3.389532 2.150785 1.083556 14 H 3.891264 3.389774 2.149900 1.083414 2.152619 15 H 3.408507 2.145395 1.083428 2.149291 3.391745 16 H 2.148662 1.084221 2.145707 3.388065 3.858206 17 H 2.168863 2.619057 4.006949 4.818246 4.593508 18 H 2.834172 4.207463 5.219251 5.216317 4.191329 19 O 4.331687 5.106331 6.481212 7.133259 6.610840 20 C 7.208919 8.421127 9.636055 9.808207 8.800505 21 H 8.184745 9.348851 10.600527 10.832882 9.857893 22 H 7.249030 8.506694 9.665371 9.746402 8.680794 23 H 7.249030 8.506694 9.665371 9.746402 8.680794 24 H 6.385462 7.389805 8.706650 9.139112 8.359668 25 H 6.385462 7.389805 8.706650 9.139112 8.359668 11 12 13 14 15 11 C 0.000000 12 H 1.082885 0.000000 13 H 2.140826 2.452543 0.000000 14 H 3.392473 4.278719 2.478379 0.000000 15 H 3.866021 4.948833 4.287956 2.479836 0.000000 16 H 3.389364 4.291694 4.941761 4.284536 2.468204 17 H 3.456908 3.826750 5.552938 5.880581 4.670157 18 H 2.842390 2.206784 4.656295 6.229907 6.234660 19 O 5.275926 5.164029 7.399543 8.215545 7.187706 20 C 7.456059 6.741115 9.173497 10.837993 10.559351 21 H 8.502798 7.815563 10.254078 11.873401 11.493629 22 H 7.374349 6.597114 8.982043 10.749867 10.618998 23 H 7.374349 6.597114 8.982043 10.749867 10.618998 24 H 6.983259 6.528131 8.944644 10.209101 9.511328 25 H 6.983259 6.528131 8.944644 10.209101 9.511328 16 17 18 19 20 16 H 0.000000 17 H 2.339374 0.000000 18 H 4.683196 3.058881 0.000000 19 O 4.833187 2.519017 3.304860 0.000000 20 C 8.516515 6.236968 4.614187 4.150030 0.000000 21 H 9.367358 7.049142 5.666692 4.773783 1.092401 22 H 8.681220 6.469719 4.576270 4.578507 1.091541 23 H 8.681220 6.469719 4.576270 4.578507 1.091541 24 H 7.267068 4.953082 4.361455 2.616260 2.173064 25 H 7.267068 4.953082 4.361455 2.616260 2.173064 21 22 23 24 25 21 H 0.000000 22 H 1.769815 0.000000 23 H 1.769815 1.770936 0.000000 24 H 2.511168 3.079578 2.522554 0.000000 25 H 2.511168 2.522554 3.079578 1.762077 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795287 -4.203157 0.000000 2 8 0 -0.080343 -2.947001 0.000000 3 6 0 -0.845302 -1.829393 0.000000 4 6 0 0.000000 -0.620554 0.000000 5 6 0 -0.556469 0.597376 0.000000 6 6 0 0.123836 1.890823 0.000000 7 6 0 -0.653515 3.057470 0.000000 8 6 0 -0.061891 4.314342 0.000000 9 6 0 1.323319 4.429580 0.000000 10 6 0 2.111583 3.279351 0.000000 11 6 0 1.521029 2.025842 0.000000 12 1 0 2.149791 1.144197 0.000000 13 1 0 3.191798 3.364375 0.000000 14 1 0 1.789229 5.407697 0.000000 15 1 0 -0.682118 5.202674 0.000000 16 1 0 -1.734196 2.969926 0.000000 17 1 0 -1.642573 0.632347 0.000000 18 1 0 1.070419 -0.780602 0.000000 19 8 0 -2.055765 -1.852552 0.000000 20 6 0 0.228534 -5.317336 0.000000 21 1 0 -0.280415 -6.283933 0.000000 22 1 0 0.864724 -5.265675 -0.885468 23 1 0 0.864724 -5.265675 0.885468 24 1 0 -1.438769 -4.237485 0.881038 25 1 0 -1.438769 -4.237485 -0.881038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8234310 0.2729278 0.2496439 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 701.2073095831 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 423 RedAO= T EigKep= 1.30D-06 NBF= 299 124 NBsUse= 422 1.00D-06 EigRej= 6.98D-07 NBFU= 298 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/124569/Gau-22217.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000088 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (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") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -577.025698372 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011201 0.000000000 -0.000217947 2 8 0.000110552 0.000000000 0.000166688 3 6 -0.000299246 0.000000000 0.000053854 4 6 -0.000009890 0.000000000 -0.000097212 5 6 0.000030656 0.000000000 0.000164382 6 6 0.000021170 0.000000000 -0.000087571 7 6 -0.000080675 0.000000000 -0.000100969 8 6 0.000015488 0.000000000 0.000082825 9 6 0.000015304 0.000000000 0.000006055 10 6 -0.000019352 0.000000000 0.000050302 11 6 0.000024130 0.000000000 -0.000077625 12 1 0.000001132 0.000000000 0.000019400 13 1 -0.000005957 0.000000000 -0.000010680 14 1 -0.000005235 0.000000000 -0.000002860 15 1 0.000000648 0.000000000 -0.000015315 16 1 0.000010445 0.000000000 0.000018660 17 1 -0.000000406 0.000000000 -0.000010442 18 1 0.000009281 0.000000000 -0.000008306 19 8 0.000155689 0.000000000 -0.000055236 20 6 0.000042001 0.000000000 0.000027079 21 1 0.000018765 0.000000000 0.000028052 22 1 -0.000015453 -0.000010394 0.000001393 23 1 -0.000015453 0.000010394 0.000001393 24 1 0.000003805 -0.000002341 0.000032041 25 1 0.000003805 0.000002341 0.000032041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299246 RMS 0.000062666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000158582 RMS 0.000030214 Search for a local minimum. Step number 6 out of a maximum of 125 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= -2.81D-06 DEPred=-2.63D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-03 DXNew= 1.0033D+00 1.3806D-02 Trust test= 1.07D+00 RLast= 4.60D-03 DXMaxT set to 5.97D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00320 0.01491 0.02039 0.02413 0.02588 Eigenvalues --- 0.02702 0.02737 0.02756 0.02770 0.02776 Eigenvalues --- 0.02801 0.02801 0.02809 0.02837 0.02860 Eigenvalues --- 0.02866 0.02872 0.02881 0.05203 0.05248 Eigenvalues --- 0.05470 0.05650 0.11291 0.13660 0.14889 Eigenvalues --- 0.15499 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16018 0.16025 0.16199 0.21413 Eigenvalues --- 0.21986 0.22002 0.22086 0.22619 0.23139 Eigenvalues --- 0.24085 0.25107 0.25336 0.27391 0.29032 Eigenvalues --- 0.32166 0.32237 0.32275 0.33189 0.33229 Eigenvalues --- 0.33251 0.33312 0.33530 0.33674 0.34028 Eigenvalues --- 0.34405 0.34442 0.36884 0.44685 0.47672 Eigenvalues --- 0.50175 0.50491 0.53478 0.55177 0.55721 Eigenvalues --- 0.56713 0.57051 0.59060 1.00717 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.60511063D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05324 -0.05290 -0.00033 Iteration 1 RMS(Cart)= 0.00016415 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.34D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73134 0.00009 0.00009 0.00018 0.00028 2.73161 R2 2.85943 -0.00004 -0.00002 -0.00012 -0.00013 2.85929 R3 2.06273 -0.00001 -0.00003 -0.00002 -0.00005 2.06268 R4 2.06273 -0.00001 -0.00003 -0.00002 -0.00005 2.06268 R5 2.55931 -0.00014 -0.00005 -0.00028 -0.00033 2.55898 R6 2.78747 -0.00008 0.00008 -0.00020 -0.00011 2.78736 R7 2.28786 0.00016 -0.00001 0.00017 0.00016 2.28802 R8 2.53041 0.00003 -0.00005 0.00009 0.00004 2.53045 R9 2.04528 -0.00001 0.00000 -0.00003 -0.00003 2.04525 R10 2.76173 -0.00012 0.00002 -0.00026 -0.00025 2.76148 R11 2.05350 0.00001 -0.00001 0.00002 0.00002 2.05352 R12 2.64922 -0.00005 -0.00007 -0.00010 -0.00017 2.64905 R13 2.65261 -0.00002 -0.00007 -0.00004 -0.00011 2.65250 R14 2.62512 0.00007 -0.00001 0.00011 0.00010 2.62522 R15 2.04888 0.00000 -0.00001 0.00000 0.00000 2.04888 R16 2.62671 0.00000 -0.00004 0.00000 -0.00004 2.62667 R17 2.04738 0.00000 -0.00001 0.00000 -0.00001 2.04737 R18 2.63506 0.00001 -0.00003 0.00002 -0.00001 2.63505 R19 2.04735 0.00000 -0.00001 0.00000 -0.00001 2.04735 R20 2.61851 0.00004 -0.00002 0.00007 0.00005 2.61856 R21 2.04762 0.00000 -0.00001 0.00000 -0.00001 2.04761 R22 2.04636 -0.00001 0.00000 -0.00002 -0.00002 2.04633 R23 2.06434 -0.00003 -0.00001 -0.00009 -0.00010 2.06424 R24 2.06271 0.00002 0.00001 0.00005 0.00006 2.06277 R25 2.06271 0.00002 0.00001 0.00005 0.00006 2.06277 A1 1.88100 -0.00005 0.00002 -0.00030 -0.00028 1.88072 A2 1.89540 0.00000 -0.00003 -0.00018 -0.00021 1.89519 A3 1.89540 0.00000 -0.00003 -0.00018 -0.00021 1.89519 A4 1.95597 0.00003 0.00000 0.00022 0.00022 1.95619 A5 1.95597 0.00003 0.00000 0.00022 0.00022 1.95619 A6 1.87860 0.00000 0.00004 0.00019 0.00023 1.87883 A7 2.02394 -0.00001 0.00000 -0.00005 -0.00005 2.02390 A8 1.93114 0.00000 0.00000 0.00005 0.00005 1.93118 A9 2.15189 0.00005 0.00003 0.00014 0.00017 2.15206 A10 2.20016 -0.00005 -0.00003 -0.00019 -0.00022 2.19994 A11 2.10278 0.00001 -0.00001 0.00006 0.00005 2.10283 A12 2.03261 -0.00001 -0.00004 -0.00004 -0.00007 2.03254 A13 2.14779 0.00000 0.00005 -0.00002 0.00003 2.14782 A14 2.22882 0.00001 -0.00003 0.00008 0.00005 2.22887 A15 2.03156 -0.00002 0.00003 -0.00012 -0.00008 2.03148 A16 2.02281 0.00000 0.00000 0.00004 0.00003 2.02284 A17 2.06963 0.00000 0.00001 0.00002 0.00003 2.06967 A18 2.15133 0.00000 -0.00003 0.00002 -0.00001 2.15133 A19 2.06222 0.00000 0.00002 -0.00005 -0.00003 2.06219 A20 2.11389 0.00001 -0.00001 0.00005 0.00004 2.11393 A21 2.07772 0.00002 0.00004 0.00012 0.00016 2.07788 A22 2.09157 -0.00003 -0.00003 -0.00016 -0.00020 2.09138 A23 2.09374 0.00000 0.00000 -0.00001 -0.00001 2.09373 A24 2.09214 -0.00001 0.00000 -0.00010 -0.00010 2.09204 A25 2.09731 0.00002 0.00000 0.00011 0.00011 2.09742 A26 2.08859 -0.00001 0.00000 -0.00004 -0.00004 2.08856 A27 2.09833 0.00001 0.00000 0.00003 0.00004 2.09837 A28 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A29 2.10052 -0.00001 0.00000 -0.00002 -0.00002 2.10049 A30 2.09305 0.00001 -0.00001 0.00008 0.00007 2.09312 A31 2.08962 -0.00001 0.00001 -0.00006 -0.00005 2.08957 A32 2.10741 0.00001 0.00000 0.00006 0.00006 2.10747 A33 2.09397 0.00001 0.00002 0.00010 0.00011 2.09408 A34 2.08181 -0.00003 -0.00001 -0.00016 -0.00017 2.08163 A35 1.91378 -0.00003 0.00005 -0.00019 -0.00014 1.91364 A36 1.93854 0.00002 -0.00001 0.00012 0.00012 1.93866 A37 1.93854 0.00002 -0.00001 0.00012 0.00012 1.93866 A38 1.88959 0.00000 -0.00001 -0.00001 -0.00002 1.88957 A39 1.88959 0.00000 -0.00001 -0.00001 -0.00002 1.88957 A40 1.89244 -0.00001 -0.00002 -0.00004 -0.00006 1.89237 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.01907 0.00000 0.00000 -0.00002 -0.00002 -1.01909 D3 1.01907 0.00000 0.00000 0.00002 0.00002 1.01909 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.05385 0.00000 0.00002 -0.00006 -0.00004 -1.05389 D6 1.05385 0.00000 -0.00002 0.00006 0.00004 1.05389 D7 1.05715 0.00002 0.00003 0.00028 0.00031 1.05746 D8 -3.13829 0.00001 0.00004 0.00022 0.00027 -3.13802 D9 -1.03060 0.00002 0.00001 0.00034 0.00035 -1.03025 D10 -1.05715 -0.00002 -0.00003 -0.00028 -0.00031 -1.05746 D11 1.03060 -0.00002 -0.00001 -0.00034 -0.00035 1.03025 D12 3.13829 -0.00001 -0.00004 -0.00022 -0.00027 3.13802 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000562 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-1.402919D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4454 -DE/DX = 0.0001 ! ! R2 R(1,20) 1.5131 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3543 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4751 -DE/DX = -0.0001 ! ! R7 R(3,19) 1.2107 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.339 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0823 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4614 -DE/DX = -0.0001 ! ! R11 R(5,17) 1.0867 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4019 -DE/DX = -0.0001 ! ! R13 R(6,11) 1.4037 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3892 -DE/DX = 0.0001 ! ! R15 R(7,16) 1.0842 -DE/DX = 0.0 ! ! R16 R(8,9) 1.39 -DE/DX = 0.0 ! ! R17 R(8,15) 1.0834 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3944 -DE/DX = 0.0 ! ! R19 R(9,14) 1.0834 -DE/DX = 0.0 ! ! R20 R(10,11) 1.3857 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0836 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0829 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0924 -DE/DX = 0.0 ! ! R24 R(20,22) 1.0915 -DE/DX = 0.0 ! ! R25 R(20,23) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,20) 107.7736 -DE/DX = 0.0 ! ! A2 A(2,1,24) 108.5984 -DE/DX = 0.0 ! ! A3 A(2,1,25) 108.5984 -DE/DX = 0.0 ! ! A4 A(20,1,24) 112.0687 -DE/DX = 0.0 ! ! A5 A(20,1,25) 112.0687 -DE/DX = 0.0 ! ! A6 A(24,1,25) 107.636 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9634 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.646 -DE/DX = 0.0 ! ! A9 A(2,3,19) 123.294 -DE/DX = 0.0001 ! ! A10 A(4,3,19) 126.0599 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.4806 -DE/DX = 0.0 ! ! A12 A(3,4,18) 116.4601 -DE/DX = 0.0 ! ! A13 A(5,4,18) 123.0593 -DE/DX = 0.0 ! ! A14 A(4,5,6) 127.7018 -DE/DX = 0.0 ! ! A15 A(4,5,17) 116.3997 -DE/DX = 0.0 ! ! A16 A(6,5,17) 115.8985 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.5813 -DE/DX = 0.0 ! ! A18 A(5,6,11) 123.2624 -DE/DX = 0.0 ! ! A19 A(7,6,11) 118.1563 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.1171 -DE/DX = 0.0 ! ! A21 A(6,7,16) 119.0447 -DE/DX = 0.0 ! ! A22 A(8,7,16) 119.8382 -DE/DX = 0.0 ! ! A23 A(7,8,9) 119.9625 -DE/DX = 0.0 ! ! A24 A(7,8,15) 119.8707 -DE/DX = 0.0 ! ! A25 A(9,8,15) 120.1668 -DE/DX = 0.0 ! ! A26 A(8,9,10) 119.6676 -DE/DX = 0.0 ! ! A27 A(8,9,14) 120.2256 -DE/DX = 0.0 ! ! A28 A(10,9,14) 120.1067 -DE/DX = 0.0 ! ! A29 A(9,10,11) 120.3507 -DE/DX = 0.0 ! ! A30 A(9,10,13) 119.9227 -DE/DX = 0.0 ! ! A31 A(11,10,13) 119.7266 -DE/DX = 0.0 ! ! A32 A(6,11,10) 120.7458 -DE/DX = 0.0 ! ! A33 A(6,11,12) 119.9756 -DE/DX = 0.0 ! ! A34 A(10,11,12) 119.2787 -DE/DX = 0.0 ! ! A35 A(1,20,21) 109.6516 -DE/DX = 0.0 ! ! A36 A(1,20,22) 111.07 -DE/DX = 0.0 ! ! A37 A(1,20,23) 111.07 -DE/DX = 0.0 ! ! A38 A(21,20,22) 108.2655 -DE/DX = 0.0 ! ! A39 A(21,20,23) 108.2655 -DE/DX = 0.0 ! ! A40 A(22,20,23) 108.4286 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -180.0 -DE/DX = 0.0 ! ! D2 D(24,1,2,3) -58.3883 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) 58.3883 -DE/DX = 0.0 ! ! D4 D(2,1,20,21) -180.0 -DE/DX = 0.0 ! ! D5 D(2,1,20,22) -60.3811 -DE/DX = 0.0 ! ! D6 D(2,1,20,23) 60.3811 -DE/DX = 0.0 ! ! D7 D(24,1,20,21) 60.5701 -DE/DX = 0.0 ! ! D8 D(24,1,20,22) -179.8109 -DE/DX = 0.0 ! ! D9 D(24,1,20,23) -59.0488 -DE/DX = 0.0 ! ! D10 D(25,1,20,21) -60.5701 -DE/DX = 0.0 ! ! D11 D(25,1,20,22) 59.0488 -DE/DX = 0.0 ! ! D12 D(25,1,20,23) 179.8109 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,19) 0.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,18) 0.0 -DE/DX = 0.0 ! ! D17 D(19,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(19,3,4,18) -180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,17) 0.0 -DE/DX = 0.0 ! ! D21 D(18,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(18,4,5,17) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 0.0 -DE/DX = 0.0 ! ! D25 D(17,5,6,7) 0.0 -DE/DX = 0.0 ! ! D26 D(17,5,6,11) 180.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,16) 0.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 0.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,16) 180.0 -DE/DX = 0.0 ! ! D31 D(5,6,11,10) -180.0 -DE/DX = 0.0 ! ! D32 D(5,6,11,12) 0.0 -DE/DX = 0.0 ! ! D33 D(7,6,11,10) 0.0 -DE/DX = 0.0 ! ! D34 D(7,6,11,12) 180.0 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D36 D(6,7,8,15) 180.0 -DE/DX = 0.0 ! ! D37 D(16,7,8,9) -180.0 -DE/DX = 0.0 ! ! D38 D(16,7,8,15) 0.0 -DE/DX = 0.0 ! ! D39 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D40 D(7,8,9,14) 180.0 -DE/DX = 0.0 ! ! D41 D(15,8,9,10) 180.0 -DE/DX = 0.0 ! ! D42 D(15,8,9,14) 0.0 -DE/DX = 0.0 ! ! D43 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D44 D(8,9,10,13) 180.0 -DE/DX = 0.0 ! ! D45 D(14,9,10,11) 180.0 -DE/DX = 0.0 ! ! D46 D(14,9,10,13) 0.0 -DE/DX = 0.0 ! ! D47 D(9,10,11,6) 0.0 -DE/DX = 0.0 ! ! D48 D(9,10,11,12) -180.0 -DE/DX = 0.0 ! ! D49 D(13,10,11,6) 180.0 -DE/DX = 0.0 ! ! D50 D(13,10,11,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035721 0.000000 -0.089296 2 8 0 0.071156 0.000000 1.352109 3 6 0 1.329310 0.000000 1.853369 4 6 0 1.301590 0.000000 3.328176 5 6 0 2.442603 0.000000 4.028963 6 6 0 2.599028 0.000000 5.482012 7 6 0 3.894810 0.000000 6.017071 8 6 0 4.104460 0.000000 7.390313 9 6 0 3.018797 0.000000 8.258312 10 6 0 1.723109 0.000000 7.742965 11 6 0 1.514446 0.000000 6.373113 12 1 0 0.500919 0.000000 5.991797 13 1 0 0.873788 0.000000 8.415830 14 1 0 3.177384 0.000000 9.330055 15 1 0 5.114630 0.000000 7.781939 16 1 0 4.743114 0.000000 5.341855 17 1 0 3.363718 0.000000 3.452427 18 1 0 0.323759 0.000000 3.792135 19 8 0 2.321248 0.000000 1.159240 20 6 0 -1.506853 0.000000 -0.443379 21 1 0 -1.623289 0.000000 -1.529557 22 1 0 -2.006175 -0.885468 -0.045781 23 1 0 -2.006175 0.885468 -0.045781 24 1 0 0.479318 0.881038 -0.476572 25 1 0 0.479318 -0.881038 -0.476572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445362 0.000000 3 C 2.374291 1.354331 0.000000 4 C 3.669812 2.327834 1.475068 0.000000 5 C 4.806470 3.576214 2.443897 1.339034 0.000000 6 C 6.162904 4.842131 3.844377 2.514429 1.461445 7 C 7.262011 6.031766 4.890624 3.735632 2.462007 8 C 8.549015 7.261367 6.193481 4.935284 3.749725 9 C 8.888905 7.508943 6.624021 5.220635 4.268418 10 C 8.027317 6.600909 5.902747 4.434867 3.783052 11 C 6.645732 5.224325 4.523534 3.052367 2.521213 12 H 6.104726 4.659550 4.220523 2.781357 2.760951 13 H 8.553618 7.109176 6.578252 5.105608 4.658947 14 H 9.952298 8.561325 7.701702 6.288176 5.351774 15 H 9.406512 8.171863 7.033960 5.863043 4.607012 16 H 7.234271 6.143717 4.880942 3.987353 2.648780 17 H 4.909174 3.905419 2.587625 2.065868 1.086668 18 H 3.898043 2.453067 2.184021 1.082318 2.132038 19 O 2.667236 2.258343 1.210684 2.396661 2.872287 20 C 1.513143 2.390374 3.649503 4.702338 5.966577 21 H 2.143530 3.342924 4.490215 5.670317 6.886844 22 H 2.160703 2.655834 3.939071 4.807177 6.097476 23 H 2.160703 2.655834 3.939071 4.807177 6.097476 24 H 1.091548 2.070483 2.631984 3.991049 4.993052 25 H 1.091548 2.070483 2.631984 3.991049 4.993052 6 7 8 9 10 6 C 0.000000 7 C 1.401906 0.000000 8 C 2.430625 1.389153 0.000000 9 C 2.807854 2.406358 1.389995 0.000000 10 C 2.424695 2.773986 2.407321 1.394413 0.000000 11 C 1.403701 2.406844 2.782601 2.411855 1.385654 12 H 2.159153 3.393985 3.865405 3.387742 2.135495 13 H 3.403490 3.857541 3.389532 2.150785 1.083556 14 H 3.891264 3.389774 2.149900 1.083414 2.152619 15 H 3.408507 2.145395 1.083428 2.149291 3.391745 16 H 2.148662 1.084221 2.145707 3.388065 3.858206 17 H 2.168863 2.619057 4.006949 4.818246 4.593508 18 H 2.834172 4.207463 5.219251 5.216317 4.191329 19 O 4.331687 5.106331 6.481212 7.133259 6.610840 20 C 7.208919 8.421127 9.636055 9.808207 8.800505 21 H 8.184745 9.348851 10.600527 10.832882 9.857893 22 H 7.249030 8.506694 9.665371 9.746402 8.680794 23 H 7.249030 8.506694 9.665371 9.746402 8.680794 24 H 6.385462 7.389805 8.706650 9.139112 8.359668 25 H 6.385462 7.389805 8.706650 9.139112 8.359668 11 12 13 14 15 11 C 0.000000 12 H 1.082885 0.000000 13 H 2.140826 2.452543 0.000000 14 H 3.392473 4.278719 2.478379 0.000000 15 H 3.866021 4.948833 4.287956 2.479836 0.000000 16 H 3.389364 4.291694 4.941761 4.284536 2.468204 17 H 3.456908 3.826750 5.552938 5.880581 4.670157 18 H 2.842390 2.206784 4.656295 6.229907 6.234660 19 O 5.275926 5.164029 7.399543 8.215545 7.187706 20 C 7.456059 6.741115 9.173497 10.837993 10.559351 21 H 8.502798 7.815563 10.254078 11.873401 11.493629 22 H 7.374349 6.597114 8.982043 10.749867 10.618998 23 H 7.374349 6.597114 8.982043 10.749867 10.618998 24 H 6.983259 6.528131 8.944644 10.209101 9.511328 25 H 6.983259 6.528131 8.944644 10.209101 9.511328 16 17 18 19 20 16 H 0.000000 17 H 2.339374 0.000000 18 H 4.683196 3.058881 0.000000 19 O 4.833187 2.519017 3.304860 0.000000 20 C 8.516515 6.236968 4.614187 4.150030 0.000000 21 H 9.367358 7.049142 5.666692 4.773783 1.092401 22 H 8.681220 6.469719 4.576270 4.578507 1.091541 23 H 8.681220 6.469719 4.576270 4.578507 1.091541 24 H 7.267068 4.953082 4.361455 2.616260 2.173064 25 H 7.267068 4.953082 4.361455 2.616260 2.173064 21 22 23 24 25 21 H 0.000000 22 H 1.769815 0.000000 23 H 1.769815 1.770936 0.000000 24 H 2.511168 3.079578 2.522554 0.000000 25 H 2.511168 2.522554 3.079578 1.762077 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795287 -4.203157 0.000000 2 8 0 -0.080343 -2.947001 0.000000 3 6 0 -0.845302 -1.829393 0.000000 4 6 0 0.000000 -0.620554 0.000000 5 6 0 -0.556469 0.597376 0.000000 6 6 0 0.123836 1.890823 0.000000 7 6 0 -0.653515 3.057470 0.000000 8 6 0 -0.061891 4.314342 0.000000 9 6 0 1.323319 4.429580 0.000000 10 6 0 2.111583 3.279351 0.000000 11 6 0 1.521029 2.025842 0.000000 12 1 0 2.149791 1.144197 0.000000 13 1 0 3.191798 3.364375 0.000000 14 1 0 1.789229 5.407697 0.000000 15 1 0 -0.682118 5.202674 0.000000 16 1 0 -1.734196 2.969926 0.000000 17 1 0 -1.642573 0.632347 0.000000 18 1 0 1.070419 -0.780602 0.000000 19 8 0 -2.055765 -1.852552 0.000000 20 6 0 0.228534 -5.317336 0.000000 21 1 0 -0.280415 -6.283933 0.000000 22 1 0 0.864724 -5.265675 -0.885468 23 1 0 0.864724 -5.265675 0.885468 24 1 0 -1.438769 -4.237485 0.881038 25 1 0 -1.438769 -4.237485 -0.881038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8234310 0.2729278 0.2496439 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (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 -- -19.16584 -19.10451 -10.29723 -10.22749 -10.19830 Alpha occ. eigenvalues -- -10.19754 -10.18850 -10.18836 -10.18825 -10.18714 Alpha occ. eigenvalues -- -10.18639 -10.18473 -10.16973 -1.10340 -1.01644 Alpha occ. eigenvalues -- -0.87837 -0.81726 -0.78273 -0.76412 -0.75047 Alpha occ. eigenvalues -- -0.67469 -0.63375 -0.62156 -0.58956 -0.55889 Alpha occ. eigenvalues -- -0.53246 -0.51473 -0.49551 -0.48069 -0.47196 Alpha occ. eigenvalues -- -0.46013 -0.44135 -0.43695 -0.42816 -0.41122 Alpha occ. eigenvalues -- -0.39860 -0.39313 -0.39124 -0.36838 -0.36596 Alpha occ. eigenvalues -- -0.35658 -0.35573 -0.31744 -0.30551 -0.28052 Alpha occ. eigenvalues -- -0.27149 -0.24541 Alpha virt. eigenvalues -- -0.07697 -0.02694 -0.00086 0.00351 0.00747 Alpha virt. eigenvalues -- 0.01532 0.02320 0.03195 0.03894 0.03998 Alpha virt. eigenvalues -- 0.04341 0.05266 0.05402 0.06313 0.06313 Alpha virt. eigenvalues -- 0.06931 0.07372 0.07595 0.08794 0.08850 Alpha virt. eigenvalues -- 0.09347 0.09679 0.10481 0.11697 0.12081 Alpha virt. eigenvalues -- 0.12165 0.13345 0.13430 0.14304 0.14337 Alpha virt. eigenvalues -- 0.14640 0.15059 0.15582 0.15870 0.16328 Alpha virt. eigenvalues -- 0.16760 0.17409 0.17700 0.18709 0.19065 Alpha virt. eigenvalues -- 0.19398 0.19630 0.19667 0.20609 0.20749 Alpha virt. eigenvalues -- 0.20851 0.21057 0.21095 0.22467 0.22560 Alpha virt. eigenvalues -- 0.23079 0.23193 0.23386 0.24344 0.24593 Alpha virt. eigenvalues -- 0.25514 0.25961 0.27612 0.28316 0.28753 Alpha virt. eigenvalues -- 0.28890 0.29560 0.29786 0.30656 0.31210 Alpha virt. eigenvalues -- 0.31421 0.31731 0.32866 0.33954 0.34836 Alpha virt. eigenvalues -- 0.35352 0.36143 0.36801 0.38772 0.39702 Alpha virt. eigenvalues -- 0.39711 0.42149 0.45225 0.45827 0.45943 Alpha virt. eigenvalues -- 0.46523 0.48181 0.48867 0.49095 0.49681 Alpha virt. eigenvalues -- 0.50371 0.51062 0.51345 0.52103 0.52613 Alpha virt. eigenvalues -- 0.52817 0.53051 0.53460 0.54455 0.55434 Alpha virt. eigenvalues -- 0.55614 0.56261 0.56782 0.58279 0.59098 Alpha virt. eigenvalues -- 0.59408 0.60407 0.60773 0.62051 0.62490 Alpha virt. eigenvalues -- 0.62916 0.63125 0.63596 0.64318 0.65125 Alpha virt. eigenvalues -- 0.65844 0.67279 0.67981 0.69337 0.69922 Alpha virt. eigenvalues -- 0.70290 0.70419 0.71720 0.72451 0.72896 Alpha virt. eigenvalues -- 0.74091 0.75146 0.75798 0.75921 0.77434 Alpha virt. eigenvalues -- 0.78724 0.79333 0.79959 0.80287 0.81016 Alpha virt. eigenvalues -- 0.82366 0.82987 0.83698 0.84014 0.84283 Alpha virt. eigenvalues -- 0.85225 0.85383 0.86567 0.89145 0.90748 Alpha virt. eigenvalues -- 0.90755 0.93326 0.93482 0.94694 0.95083 Alpha virt. eigenvalues -- 0.97350 0.99971 1.01471 1.02791 1.04754 Alpha virt. eigenvalues -- 1.07410 1.08972 1.09062 1.10719 1.10719 Alpha virt. eigenvalues -- 1.12937 1.13845 1.14985 1.16326 1.16761 Alpha virt. eigenvalues -- 1.19346 1.19508 1.20666 1.21601 1.21673 Alpha virt. eigenvalues -- 1.21861 1.22581 1.24058 1.24840 1.26448 Alpha virt. eigenvalues -- 1.28003 1.31350 1.32155 1.32350 1.32872 Alpha virt. eigenvalues -- 1.33701 1.33942 1.35506 1.36397 1.39648 Alpha virt. eigenvalues -- 1.39786 1.42542 1.45162 1.46325 1.47583 Alpha virt. eigenvalues -- 1.48952 1.51160 1.53515 1.55469 1.55964 Alpha virt. eigenvalues -- 1.56162 1.57671 1.59051 1.60361 1.60398 Alpha virt. eigenvalues -- 1.65210 1.66175 1.66362 1.71203 1.71727 Alpha virt. eigenvalues -- 1.74327 1.75828 1.76456 1.77063 1.77210 Alpha virt. eigenvalues -- 1.78388 1.79956 1.85140 1.87452 1.88686 Alpha virt. eigenvalues -- 1.91457 1.92583 1.95052 1.99176 2.01563 Alpha virt. eigenvalues -- 2.05342 2.09268 2.12313 2.13579 2.16809 Alpha virt. eigenvalues -- 2.18485 2.20208 2.21660 2.22283 2.24145 Alpha virt. eigenvalues -- 2.27199 2.29945 2.31378 2.33003 2.33884 Alpha virt. eigenvalues -- 2.37500 2.38470 2.40821 2.46933 2.48180 Alpha virt. eigenvalues -- 2.49087 2.51873 2.58229 2.59977 2.62948 Alpha virt. eigenvalues -- 2.63855 2.66131 2.66156 2.66594 2.67887 Alpha virt. eigenvalues -- 2.69348 2.72500 2.73509 2.73869 2.74491 Alpha virt. eigenvalues -- 2.76098 2.76594 2.77740 2.80363 2.81081 Alpha virt. eigenvalues -- 2.82843 2.83087 2.83955 2.85711 2.87569 Alpha virt. eigenvalues -- 2.90276 2.93797 2.94085 2.95800 2.97064 Alpha virt. eigenvalues -- 3.05952 3.08999 3.09204 3.11195 3.12003 Alpha virt. eigenvalues -- 3.12398 3.16776 3.17971 3.18893 3.18973 Alpha virt. eigenvalues -- 3.22321 3.23935 3.24597 3.27672 3.27813 Alpha virt. eigenvalues -- 3.28821 3.29667 3.31501 3.31741 3.33400 Alpha virt. eigenvalues -- 3.34252 3.34950 3.35731 3.38241 3.39327 Alpha virt. eigenvalues -- 3.41555 3.42150 3.43640 3.43672 3.44474 Alpha virt. eigenvalues -- 3.46632 3.48250 3.50838 3.51290 3.52307 Alpha virt. eigenvalues -- 3.55419 3.55792 3.56349 3.58669 3.59381 Alpha virt. eigenvalues -- 3.59482 3.60810 3.62247 3.62418 3.63554 Alpha virt. eigenvalues -- 3.64817 3.68327 3.70233 3.70800 3.73792 Alpha virt. eigenvalues -- 3.74586 3.75422 3.75932 3.77476 3.80595 Alpha virt. eigenvalues -- 3.84650 3.85293 3.86628 3.89928 3.92020 Alpha virt. eigenvalues -- 3.93873 3.96303 3.98040 4.02513 4.06720 Alpha virt. eigenvalues -- 4.07475 4.13284 4.16374 4.20409 4.22742 Alpha virt. eigenvalues -- 4.23359 4.25637 4.43076 4.50346 4.53683 Alpha virt. eigenvalues -- 4.57353 4.65368 4.78574 4.81382 5.00854 Alpha virt. eigenvalues -- 5.07646 5.10109 5.29086 5.31974 5.44629 Alpha virt. eigenvalues -- 5.84266 6.12118 6.78023 6.91150 6.94906 Alpha virt. eigenvalues -- 7.00885 7.05889 7.12423 7.24059 7.28379 Alpha virt. eigenvalues -- 7.46424 7.52105 23.66993 23.86724 23.92585 Alpha virt. eigenvalues -- 23.99254 24.01790 24.02495 24.06041 24.11975 Alpha virt. eigenvalues -- 24.13206 24.14466 24.26091 50.01462 50.04691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269116 0.118828 0.178309 -0.537137 0.036030 0.006449 2 O 0.118828 8.366734 -0.260294 0.303085 0.098168 0.005039 3 C 0.178309 -0.260294 10.469497 -3.986106 -0.703586 0.286291 4 C -0.537137 0.303085 -3.986106 11.097452 0.326575 -1.267563 5 C 0.036030 0.098168 -0.703586 0.326575 5.779310 0.260167 6 C 0.006449 0.005039 0.286291 -1.267563 0.260167 5.497852 7 C -0.000159 0.000822 -0.084576 -0.715987 -0.451797 0.905274 8 C 0.001001 0.000832 -0.011296 -0.195106 0.020756 0.022852 9 C -0.000011 -0.000150 0.017824 -0.028969 -0.123891 -0.222678 10 C 0.002306 0.004777 -0.261294 -0.140554 0.230427 -0.022774 11 C -0.004925 0.020543 -0.233268 0.866124 -0.012441 -0.014793 12 H 0.000209 -0.000235 0.002751 0.013035 -0.022609 -0.039746 13 H 0.000001 0.000000 0.000163 0.001564 0.002366 0.026574 14 H 0.000000 0.000000 -0.000051 -0.000081 -0.001557 -0.002539 15 H -0.000001 0.000000 -0.000187 0.000613 0.006620 0.016225 16 H -0.000008 -0.000006 0.001862 0.002816 -0.018559 -0.064480 17 H 0.000734 -0.000045 -0.061050 0.055155 0.413792 -0.097457 18 H 0.006336 0.013253 -0.070483 0.388280 -0.004563 -0.057258 19 O -0.083804 -0.069414 0.175695 0.047008 0.098271 0.034368 20 C 0.068195 -0.100579 0.187381 -0.077625 -0.012070 -0.001504 21 H -0.055737 0.011469 0.004442 0.002482 -0.000405 0.000009 22 H -0.028203 -0.000709 -0.008141 0.002624 -0.001266 -0.000183 23 H -0.028203 -0.000709 -0.008141 0.002624 -0.001266 -0.000183 24 H 0.437990 -0.037524 -0.021793 0.021708 -0.009676 -0.000980 25 H 0.437990 -0.037524 -0.021793 0.021708 -0.009676 -0.000980 7 8 9 10 11 12 1 C -0.000159 0.001001 -0.000011 0.002306 -0.004925 0.000209 2 O 0.000822 0.000832 -0.000150 0.004777 0.020543 -0.000235 3 C -0.084576 -0.011296 0.017824 -0.261294 -0.233268 0.002751 4 C -0.715987 -0.195106 -0.028969 -0.140554 0.866124 0.013035 5 C -0.451797 0.020756 -0.123891 0.230427 -0.012441 -0.022609 6 C 0.905274 0.022852 -0.222678 -0.022774 -0.014793 -0.039746 7 C 6.189348 0.201104 0.191662 -0.457337 -0.212438 0.020490 8 C 0.201104 5.524121 0.357678 0.484212 -0.505483 -0.008529 9 C 0.191662 0.357678 5.090883 0.200437 0.238217 0.021240 10 C -0.457337 0.484212 0.200437 7.661005 -1.546647 -0.093012 11 C -0.212438 -0.505483 0.238217 -1.546647 7.321912 0.429778 12 H 0.020490 -0.008529 0.021240 -0.093012 0.429778 0.594790 13 H -0.000194 0.016215 -0.066200 0.391663 -0.034968 -0.006544 14 H 0.022871 -0.069281 0.435703 -0.069868 0.021782 -0.000416 15 H -0.017196 0.392269 -0.071215 0.022075 -0.011619 0.000110 16 H 0.435188 -0.050023 0.025482 -0.010028 0.009174 -0.000474 17 H -0.024361 0.008581 -0.002594 0.012363 0.007461 -0.000224 18 H -0.012543 0.004759 -0.001905 0.033620 0.024704 0.003194 19 O 0.024359 0.002297 -0.000083 0.003746 0.002228 0.000096 20 C -0.001199 -0.000256 0.000039 -0.001044 -0.000742 -0.000039 21 H -0.000001 0.000000 0.000000 -0.000001 -0.000011 0.000000 22 H -0.000016 0.000000 0.000000 0.000009 0.000092 0.000000 23 H -0.000016 0.000000 0.000000 0.000009 0.000092 0.000000 24 H -0.000230 -0.000008 -0.000001 0.000010 0.000243 -0.000001 25 H -0.000230 -0.000008 -0.000001 0.000010 0.000243 -0.000001 13 14 15 16 17 18 1 C 0.000001 0.000000 -0.000001 -0.000008 0.000734 0.006336 2 O 0.000000 0.000000 0.000000 -0.000006 -0.000045 0.013253 3 C 0.000163 -0.000051 -0.000187 0.001862 -0.061050 -0.070483 4 C 0.001564 -0.000081 0.000613 0.002816 0.055155 0.388280 5 C 0.002366 -0.001557 0.006620 -0.018559 0.413792 -0.004563 6 C 0.026574 -0.002539 0.016225 -0.064480 -0.097457 -0.057258 7 C -0.000194 0.022871 -0.017196 0.435188 -0.024361 -0.012543 8 C 0.016215 -0.069281 0.392269 -0.050023 0.008581 0.004759 9 C -0.066200 0.435703 -0.071215 0.025482 -0.002594 -0.001905 10 C 0.391663 -0.069868 0.022075 -0.010028 0.012363 0.033620 11 C -0.034968 0.021782 -0.011619 0.009174 0.007461 0.024704 12 H -0.006544 -0.000416 0.000110 -0.000474 -0.000224 0.003194 13 H 0.587724 -0.005559 -0.000408 0.000097 0.000025 0.000042 14 H -0.005559 0.586130 -0.005687 -0.000399 -0.000002 -0.000001 15 H -0.000408 -0.005687 0.586495 -0.006149 -0.000056 0.000000 16 H 0.000097 -0.000399 -0.006149 0.575670 0.007481 0.000086 17 H 0.000025 -0.000002 -0.000056 0.007481 0.535801 0.007631 18 H 0.000042 -0.000001 0.000000 0.000086 0.007631 0.576060 19 O 0.000000 0.000000 0.000001 -0.000203 0.010407 0.002889 20 C 0.000000 0.000000 0.000000 0.000001 -0.000324 -0.003176 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 24 H 0.000000 0.000000 0.000000 0.000000 0.000008 0.000062 25 H 0.000000 0.000000 0.000000 0.000000 0.000008 0.000062 19 20 21 22 23 24 1 C -0.083804 0.068195 -0.055737 -0.028203 -0.028203 0.437990 2 O -0.069414 -0.100579 0.011469 -0.000709 -0.000709 -0.037524 3 C 0.175695 0.187381 0.004442 -0.008141 -0.008141 -0.021793 4 C 0.047008 -0.077625 0.002482 0.002624 0.002624 0.021708 5 C 0.098271 -0.012070 -0.000405 -0.001266 -0.001266 -0.009676 6 C 0.034368 -0.001504 0.000009 -0.000183 -0.000183 -0.000980 7 C 0.024359 -0.001199 -0.000001 -0.000016 -0.000016 -0.000230 8 C 0.002297 -0.000256 0.000000 0.000000 0.000000 -0.000008 9 C -0.000083 0.000039 0.000000 0.000000 0.000000 -0.000001 10 C 0.003746 -0.001044 -0.000001 0.000009 0.000009 0.000010 11 C 0.002228 -0.000742 -0.000011 0.000092 0.000092 0.000243 12 H 0.000096 -0.000039 0.000000 0.000000 0.000000 -0.000001 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000203 0.000001 0.000000 0.000000 0.000000 0.000000 17 H 0.010407 -0.000324 0.000000 0.000000 0.000000 0.000008 18 H 0.002889 -0.003176 -0.000002 0.000009 0.000009 0.000062 19 O 8.223084 0.007801 0.000438 -0.000195 -0.000195 -0.000277 20 C 0.007801 5.269873 0.416176 0.414728 0.414728 -0.037459 21 H 0.000438 0.416176 0.556048 -0.027507 -0.027507 -0.003380 22 H -0.000195 0.414728 -0.027507 0.558886 -0.032522 0.006874 23 H -0.000195 0.414728 -0.027507 -0.032522 0.558886 -0.007610 24 H -0.000277 -0.037459 -0.003380 0.006874 -0.007610 0.566678 25 H -0.000277 -0.037459 -0.003380 -0.007610 0.006874 -0.043071 25 1 C 0.437990 2 O -0.037524 3 C -0.021793 4 C 0.021708 5 C -0.009676 6 C -0.000980 7 C -0.000230 8 C -0.000008 9 C -0.000001 10 C 0.000010 11 C 0.000243 12 H -0.000001 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000008 18 H 0.000062 19 O -0.000277 20 C -0.037459 21 H -0.003380 22 H -0.007610 23 H 0.006874 24 H -0.043071 25 H 0.566678 Mulliken charges: 1 1 C 0.174694 2 O -0.436360 3 C 0.407843 4 C -0.203727 5 C 0.100881 6 C 0.732017 7 C -0.012838 8 C -0.196687 9 C -0.061467 10 C -0.444109 11 C -0.365260 12 H 0.086135 13 H 0.087441 14 H 0.088956 15 H 0.088110 16 H 0.092470 17 H 0.126665 18 H 0.088933 19 O -0.478241 20 C -0.505448 21 H 0.126866 22 H 0.123128 23 H 0.123128 24 H 0.128435 25 H 0.128435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.431563 2 O -0.436360 3 C 0.407843 4 C -0.114794 5 C 0.227546 6 C 0.732017 7 C 0.079632 8 C -0.108577 9 C 0.027488 10 C -0.356668 11 C -0.279125 19 O -0.478241 20 C -0.132325 Electronic spatial extent (au): = 4214.9352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9931 Y= 0.6746 Z= 0.0000 Tot= 2.1042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.2026 YY= -59.0488 ZZ= -80.7019 XY= -1.2139 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5515 YY= 13.6023 ZZ= -8.0508 XY= -1.2139 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.6284 YYY= -37.7822 ZZZ= 0.0000 XYY= -5.3351 XXY= 17.3125 XXZ= 0.0000 XZZ= -6.2920 YZZ= -24.0926 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -692.5305 YYYY= -4359.3503 ZZZZ= -104.0734 XXXY= -376.0389 XXXZ= 0.0000 YYYX= -275.1377 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -905.8839 XXZZ= -139.6433 YYZZ= -889.9917 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -131.6359 N-N= 7.012073095831D+02 E-N=-2.746938969884D+03 KE= 5.746559379707D+02 Symmetry A' KE= 5.536038517794D+02 Symmetry A" KE= 2.105208619135D+01 B after Tr= -0.062021 0.000000 0.045754 Rot= 0.999997 0.000000 -0.002268 0.000000 Ang= -0.26 deg. Final structure in terms of initial Z-matrix: C O,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,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,6,B10,7,A9,8,D8,0 H,11,B11,6,A10,7,D9,0 H,10,B12,11,A11,6,D10,0 H,9,B13,8,A12,7,D11,0 H,8,B14,9,A13,10,D12,0 H,7,B15,8,A14,9,D13,0 H,5,B16,6,A15,7,D14,0 H,4,B17,5,A16,6,D15,0 O,3,B18,4,A17,5,D16,0 C,1,B19,2,A18,3,D17,0 H,20,B20,1,A19,2,D18,0 H,20,B21,1,A20,2,D19,0 H,20,B22,1,A21,2,D20,0 H,1,B23,2,A22,3,D21,0 H,1,B24,2,A23,3,D22,0 Variables: B1=1.44536205 B2=1.35433095 B3=1.47506805 B4=1.33903404 B5=1.46144459 B6=1.40190563 B7=1.38915305 B8=1.38999507 B9=1.39441314 B10=1.40370147 B11=1.08288489 B12=1.08355612 B13=1.0834135 B14=1.08342771 B15=1.08422111 B16=1.08666753 B17=1.0823176 B18=1.21068389 B19=1.51314342 B20=1.09240058 B21=1.09154071 B22=1.09154071 B23=1.09154787 B24=1.09154787 A1=115.96341902 A2=110.64601703 A3=120.48061217 A4=127.70178503 A5=118.58126994 A6=121.11708385 A7=119.96248833 A8=119.66763914 A9=118.15632332 A10=119.97555699 A11=119.72659579 A12=120.22564151 A13=120.16683366 A14=119.83817134 A15=115.89851417 A16=123.05932132 A17=126.05994655 A18=107.77358169 A19=109.65160362 A20=111.07004793 A21=111.07004793 A22=108.59842066 A23=108.59842066 D1=180. D2=180. D3=180. D4=180. D5=180. D6=0. D7=0. D8=0. D9=180. D10=180. D11=180. D12=180. D13=180. D14=0. D15=0. D16=0. D17=180. D18=180. D19=-60.38106757 D20=60.38106757 D21=-58.3883032 D22=58.3883032 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C11H12O2\ZDANOVSKAIA\24 -May-2017\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\trans- Ethyl cinnamate\\0,1\C,-0.0183088688,0.0000000022,-0.0968077954\O,0.08 85687623,0.0000000016,1.3445972915\C,1.346722401,-0.0000000123,1.84585 74449\C,1.3190025081,-0.0000000114,3.3206650128\C,2.4600153015,-0.0000 000239,4.0214516981\C,2.6164401809,-0.0000000251,5.474500753\C,3.91222 23448,-0.0000000393,6.0095596093\C,4.1218723497,-0.0000000412,7.382801 4252\C,3.036209222,-0.0000000287,8.2508002023\C,1.7405216018,-0.000000 0145,7.735454117\C,1.5318586468,-0.0000000126,6.3656015917\H,0.5183313 07,-0.0000000015,5.9842854379\H,0.891200179,-0.0000000047,8.4083188734 \H,3.1947965166,-0.0000000301,9.3225440537\H,5.1320429186,-0.000000052 3,7.77442754\H,4.7605261155,-0.0000000491,5.3343439871\H,3.38113016,-0 .0000000344,3.444915711\H,0.341171425,-0.0000000003,3.7846238088\O,2.3 386605866,-0.0000000236,1.1517291222\C,-1.4894405572,0.0000000185,-0.4 50890491\H,-1.6058769027,0.0000000194,-1.5370680105\H,-1.988762688,-0. 8854682139,-0.0532920322\H,-1.9887626682,0.8854682624,-0.0532920328\H, 0.4967304095,0.8810384577,-0.4840835741\H,0.4967303898,-0.881038465,-0 .4840835735\\Version=EM64L-G09RevD.01\State=1-A'\HF=-577.0256984\RMSD= 3.543e-09\RMSF=6.267e-05\Dipole=-0.5029718,0.,0.6575219\Quadrupole=1.1 350031,-5.9855975,4.8505944,0.,6.9325426,0.\PG=CS [SG(C11H8O2),X(H4)]\ \@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 1 hours 55 minutes 51.1 seconds. File lengths (MBytes): RWF= 122 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Wed May 24 08:40:07 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124569/Gau-22217.chk" --------------------- trans-Ethyl cinnamate --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0357213535,0.0000000027,-0.0892964917 O,0,0.0711562776,0.0000000021,1.3521085952 C,0,1.3293099163,-0.0000000118,1.8533687486 C,0,1.3015900234,-0.0000000109,3.3281763165 C,0,2.4426028168,-0.0000000234,4.0289630018 C,0,2.5990276962,-0.0000000246,5.4820120567 C,0,3.8948098601,-0.0000000389,6.017070913 C,0,4.104459865,-0.0000000407,7.3903127289 C,0,3.0187967373,-0.0000000282,8.258311506 C,0,1.7231091171,-0.000000014,7.7429654207 C,0,1.5144461621,-0.0000000122,6.3731128954 H,0,0.5009188223,-0.000000001,5.9917967416 H,0,0.8737876943,-0.0000000042,8.4158301771 H,0,3.1773840319,-0.0000000296,9.3300553574 H,0,5.1146304339,-0.0000000518,7.7819388437 H,0,4.7431136308,-0.0000000486,5.3418552908 H,0,3.3637176753,-0.0000000339,3.4524270147 H,0,0.3237589403,0.0000000002,3.7921351125 O,0,2.3212481019,-0.0000000231,1.1592404259 C,0,-1.5068530419,0.000000019,-0.4433791873 H,0,-1.6232893874,0.0000000199,-1.5295567068 H,0,-2.0061751727,-0.8854682134,-0.0457807285 H,0,-2.0061751529,0.8854682629,-0.0457807291 H,0,0.4793179248,0.8810384582,-0.4765722704 H,0,0.4793179051,-0.8810384646,-0.4765722698 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4454 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.5131 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.0915 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.0915 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3543 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4751 calculate D2E/DX2 analytically ! ! R7 R(3,19) 1.2107 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.339 calculate D2E/DX2 analytically ! ! R9 R(4,18) 1.0823 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4614 calculate D2E/DX2 analytically ! ! R11 R(5,17) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4019 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4037 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.39 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.0834 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3944 calculate D2E/DX2 analytically ! ! R19 R(9,14) 1.0834 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.3857 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.0836 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.0829 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0924 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.0915 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.0915 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 107.7736 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 108.5984 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 108.5984 calculate D2E/DX2 analytically ! ! A4 A(20,1,24) 112.0687 calculate D2E/DX2 analytically ! ! A5 A(20,1,25) 112.0687 calculate D2E/DX2 analytically ! ! A6 A(24,1,25) 107.636 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.9634 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 110.646 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 123.294 calculate D2E/DX2 analytically ! ! A10 A(4,3,19) 126.0599 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.4806 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 116.4601 calculate D2E/DX2 analytically ! ! A13 A(5,4,18) 123.0593 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 127.7018 calculate D2E/DX2 analytically ! ! A15 A(4,5,17) 116.3997 calculate D2E/DX2 analytically ! ! A16 A(6,5,17) 115.8985 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 118.5813 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 123.2624 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 118.1563 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.1171 calculate D2E/DX2 analytically ! ! A21 A(6,7,16) 119.0447 calculate D2E/DX2 analytically ! ! A22 A(8,7,16) 119.8382 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 119.9625 calculate D2E/DX2 analytically ! ! A24 A(7,8,15) 119.8707 calculate D2E/DX2 analytically ! ! A25 A(9,8,15) 120.1668 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 119.6676 calculate D2E/DX2 analytically ! ! A27 A(8,9,14) 120.2256 calculate D2E/DX2 analytically ! ! A28 A(10,9,14) 120.1067 calculate D2E/DX2 analytically ! ! A29 A(9,10,11) 120.3507 calculate D2E/DX2 analytically ! ! A30 A(9,10,13) 119.9227 calculate D2E/DX2 analytically ! ! A31 A(11,10,13) 119.7266 calculate D2E/DX2 analytically ! ! A32 A(6,11,10) 120.7458 calculate D2E/DX2 analytically ! ! A33 A(6,11,12) 119.9756 calculate D2E/DX2 analytically ! ! A34 A(10,11,12) 119.2787 calculate D2E/DX2 analytically ! ! A35 A(1,20,21) 109.6516 calculate D2E/DX2 analytically ! ! A36 A(1,20,22) 111.07 calculate D2E/DX2 analytically ! ! A37 A(1,20,23) 111.07 calculate D2E/DX2 analytically ! ! A38 A(21,20,22) 108.2655 calculate D2E/DX2 analytically ! ! A39 A(21,20,23) 108.2655 calculate D2E/DX2 analytically ! ! A40 A(22,20,23) 108.4286 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(24,1,2,3) -58.3883 calculate D2E/DX2 analytically ! ! D3 D(25,1,2,3) 58.3883 calculate D2E/DX2 analytically ! ! D4 D(2,1,20,21) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,20,22) -60.3811 calculate D2E/DX2 analytically ! ! D6 D(2,1,20,23) 60.3811 calculate D2E/DX2 analytically ! ! D7 D(24,1,20,21) 60.5701 calculate D2E/DX2 analytically ! ! D8 D(24,1,20,22) -179.8109 calculate D2E/DX2 analytically ! ! D9 D(24,1,20,23) -59.0488 calculate D2E/DX2 analytically ! ! D10 D(25,1,20,21) -60.5701 calculate D2E/DX2 analytically ! ! D11 D(25,1,20,22) 59.0488 calculate D2E/DX2 analytically ! ! D12 D(25,1,20,23) 179.8109 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,19) 0.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,18) 0.0 calculate D2E/DX2 analytically ! ! D17 D(19,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(19,3,4,18) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,17) 0.0 calculate D2E/DX2 analytically ! ! D21 D(18,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D22 D(18,4,5,17) 180.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D25 D(17,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D26 D(17,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,16) 0.0 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,16) -180.0 calculate D2E/DX2 analytically ! ! D31 D(5,6,11,10) 180.0 calculate D2E/DX2 analytically ! ! D32 D(5,6,11,12) 0.0 calculate D2E/DX2 analytically ! ! D33 D(7,6,11,10) 0.0 calculate D2E/DX2 analytically ! ! D34 D(7,6,11,12) -180.0 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,15) 180.0 calculate D2E/DX2 analytically ! ! D37 D(16,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D38 D(16,7,8,15) 0.0 calculate D2E/DX2 analytically ! ! D39 D(7,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(7,8,9,14) 180.0 calculate D2E/DX2 analytically ! ! D41 D(15,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D42 D(15,8,9,14) 0.0 calculate D2E/DX2 analytically ! ! D43 D(8,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D44 D(8,9,10,13) 180.0 calculate D2E/DX2 analytically ! ! D45 D(14,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D46 D(14,9,10,13) 0.0 calculate D2E/DX2 analytically ! ! D47 D(9,10,11,6) 0.0 calculate D2E/DX2 analytically ! ! D48 D(9,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D49 D(13,10,11,6) 180.0 calculate D2E/DX2 analytically ! ! D50 D(13,10,11,12) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035721 0.000000 -0.089296 2 8 0 0.071156 0.000000 1.352109 3 6 0 1.329310 0.000000 1.853369 4 6 0 1.301590 0.000000 3.328176 5 6 0 2.442603 0.000000 4.028963 6 6 0 2.599028 0.000000 5.482012 7 6 0 3.894810 0.000000 6.017071 8 6 0 4.104460 0.000000 7.390313 9 6 0 3.018797 0.000000 8.258312 10 6 0 1.723109 0.000000 7.742965 11 6 0 1.514446 0.000000 6.373113 12 1 0 0.500919 0.000000 5.991797 13 1 0 0.873788 0.000000 8.415830 14 1 0 3.177384 0.000000 9.330055 15 1 0 5.114630 0.000000 7.781939 16 1 0 4.743114 0.000000 5.341855 17 1 0 3.363718 0.000000 3.452427 18 1 0 0.323759 0.000000 3.792135 19 8 0 2.321248 0.000000 1.159240 20 6 0 -1.506853 0.000000 -0.443379 21 1 0 -1.623289 0.000000 -1.529557 22 1 0 -2.006175 -0.885468 -0.045781 23 1 0 -2.006175 0.885468 -0.045781 24 1 0 0.479318 0.881038 -0.476572 25 1 0 0.479318 -0.881038 -0.476572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445362 0.000000 3 C 2.374291 1.354331 0.000000 4 C 3.669812 2.327834 1.475068 0.000000 5 C 4.806470 3.576214 2.443897 1.339034 0.000000 6 C 6.162904 4.842131 3.844377 2.514429 1.461445 7 C 7.262011 6.031766 4.890624 3.735632 2.462007 8 C 8.549015 7.261367 6.193481 4.935284 3.749725 9 C 8.888905 7.508943 6.624021 5.220635 4.268418 10 C 8.027317 6.600909 5.902747 4.434867 3.783052 11 C 6.645732 5.224325 4.523534 3.052367 2.521213 12 H 6.104726 4.659550 4.220523 2.781357 2.760951 13 H 8.553618 7.109176 6.578252 5.105608 4.658947 14 H 9.952298 8.561325 7.701702 6.288176 5.351774 15 H 9.406512 8.171863 7.033960 5.863043 4.607012 16 H 7.234271 6.143717 4.880942 3.987353 2.648780 17 H 4.909174 3.905419 2.587625 2.065868 1.086668 18 H 3.898043 2.453067 2.184021 1.082318 2.132038 19 O 2.667236 2.258343 1.210684 2.396661 2.872287 20 C 1.513143 2.390374 3.649503 4.702338 5.966577 21 H 2.143530 3.342924 4.490215 5.670317 6.886844 22 H 2.160703 2.655834 3.939071 4.807177 6.097476 23 H 2.160703 2.655834 3.939071 4.807177 6.097476 24 H 1.091548 2.070483 2.631984 3.991049 4.993052 25 H 1.091548 2.070483 2.631984 3.991049 4.993052 6 7 8 9 10 6 C 0.000000 7 C 1.401906 0.000000 8 C 2.430625 1.389153 0.000000 9 C 2.807854 2.406358 1.389995 0.000000 10 C 2.424695 2.773986 2.407321 1.394413 0.000000 11 C 1.403701 2.406844 2.782601 2.411855 1.385654 12 H 2.159153 3.393985 3.865405 3.387742 2.135495 13 H 3.403490 3.857541 3.389532 2.150785 1.083556 14 H 3.891264 3.389774 2.149900 1.083414 2.152619 15 H 3.408507 2.145395 1.083428 2.149291 3.391745 16 H 2.148662 1.084221 2.145707 3.388065 3.858206 17 H 2.168863 2.619057 4.006949 4.818246 4.593508 18 H 2.834172 4.207463 5.219251 5.216317 4.191329 19 O 4.331687 5.106331 6.481212 7.133259 6.610840 20 C 7.208919 8.421127 9.636055 9.808207 8.800505 21 H 8.184745 9.348851 10.600527 10.832882 9.857893 22 H 7.249030 8.506694 9.665371 9.746402 8.680794 23 H 7.249030 8.506694 9.665371 9.746402 8.680794 24 H 6.385462 7.389805 8.706650 9.139112 8.359668 25 H 6.385462 7.389805 8.706650 9.139112 8.359668 11 12 13 14 15 11 C 0.000000 12 H 1.082885 0.000000 13 H 2.140826 2.452543 0.000000 14 H 3.392473 4.278719 2.478379 0.000000 15 H 3.866021 4.948833 4.287956 2.479836 0.000000 16 H 3.389364 4.291694 4.941761 4.284536 2.468204 17 H 3.456908 3.826750 5.552938 5.880581 4.670157 18 H 2.842390 2.206784 4.656295 6.229907 6.234660 19 O 5.275926 5.164029 7.399543 8.215545 7.187706 20 C 7.456059 6.741115 9.173497 10.837993 10.559351 21 H 8.502798 7.815563 10.254078 11.873401 11.493629 22 H 7.374349 6.597114 8.982043 10.749867 10.618998 23 H 7.374349 6.597114 8.982043 10.749867 10.618998 24 H 6.983259 6.528131 8.944644 10.209101 9.511328 25 H 6.983259 6.528131 8.944644 10.209101 9.511328 16 17 18 19 20 16 H 0.000000 17 H 2.339374 0.000000 18 H 4.683196 3.058881 0.000000 19 O 4.833187 2.519017 3.304860 0.000000 20 C 8.516515 6.236968 4.614187 4.150030 0.000000 21 H 9.367358 7.049142 5.666692 4.773783 1.092401 22 H 8.681220 6.469719 4.576270 4.578507 1.091541 23 H 8.681220 6.469719 4.576270 4.578507 1.091541 24 H 7.267068 4.953082 4.361455 2.616260 2.173064 25 H 7.267068 4.953082 4.361455 2.616260 2.173064 21 22 23 24 25 21 H 0.000000 22 H 1.769815 0.000000 23 H 1.769815 1.770936 0.000000 24 H 2.511168 3.079578 2.522554 0.000000 25 H 2.511168 2.522554 3.079578 1.762077 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795287 -4.203157 0.000000 2 8 0 -0.080343 -2.947001 0.000000 3 6 0 -0.845302 -1.829393 0.000000 4 6 0 0.000000 -0.620554 0.000000 5 6 0 -0.556469 0.597376 0.000000 6 6 0 0.123836 1.890823 0.000000 7 6 0 -0.653515 3.057470 0.000000 8 6 0 -0.061891 4.314342 0.000000 9 6 0 1.323319 4.429580 0.000000 10 6 0 2.111583 3.279351 0.000000 11 6 0 1.521029 2.025842 0.000000 12 1 0 2.149791 1.144197 0.000000 13 1 0 3.191798 3.364375 0.000000 14 1 0 1.789229 5.407697 0.000000 15 1 0 -0.682118 5.202674 0.000000 16 1 0 -1.734196 2.969926 0.000000 17 1 0 -1.642573 0.632347 0.000000 18 1 0 1.070419 -0.780602 0.000000 19 8 0 -2.055765 -1.852552 0.000000 20 6 0 0.228534 -5.317336 0.000000 21 1 0 -0.280415 -6.283933 0.000000 22 1 0 0.864724 -5.265675 -0.885468 23 1 0 0.864724 -5.265675 0.885468 24 1 0 -1.438769 -4.237485 0.881038 25 1 0 -1.438769 -4.237485 -0.881038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8234310 0.2729278 0.2496439 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 701.2073095831 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 423 RedAO= T EigKep= 1.30D-06 NBF= 299 124 NBsUse= 422 1.00D-06 EigRej= 6.98D-07 NBFU= 298 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/124569/Gau-22217.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -577.025698372 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 422 NBasis= 423 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 422 NOA= 47 NOB= 47 NVA= 375 NVB= 375 **** Warning!!: The largest alpha MO coefficient is 0.22525364D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 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=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 72. 72 vectors produced by pass 0 Test12= 2.45D-14 1.39D-09 XBig12= 3.03D+02 1.31D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.45D-14 1.39D-09 XBig12= 5.90D+01 1.43D+00. 72 vectors produced by pass 2 Test12= 2.45D-14 1.39D-09 XBig12= 7.26D-01 9.96D-02. 72 vectors produced by pass 3 Test12= 2.45D-14 1.39D-09 XBig12= 3.23D-03 6.71D-03. 72 vectors produced by pass 4 Test12= 2.45D-14 1.39D-09 XBig12= 7.91D-06 2.46D-04. 68 vectors produced by pass 5 Test12= 2.45D-14 1.39D-09 XBig12= 1.07D-08 1.03D-05. 25 vectors produced by pass 6 Test12= 2.45D-14 1.39D-09 XBig12= 1.52D-11 2.95D-07. 19 vectors produced by pass 7 Test12= 2.45D-14 1.39D-09 XBig12= 2.99D-12 2.10D-07. 15 vectors produced by pass 8 Test12= 2.45D-14 1.39D-09 XBig12= 1.84D-13 4.16D-08. 6 vectors produced by pass 9 Test12= 2.45D-14 1.39D-09 XBig12= 2.05D-14 1.26D-08. 6 vectors produced by pass 10 Test12= 2.45D-14 1.39D-09 XBig12= 7.14D-14 2.60D-08. 5 vectors produced by pass 11 Test12= 2.45D-14 1.39D-09 XBig12= 7.05D-15 8.53D-09. 5 vectors produced by pass 12 Test12= 2.45D-14 1.39D-09 XBig12= 3.50D-14 2.32D-08. 5 vectors produced by pass 13 Test12= 2.45D-14 1.39D-09 XBig12= 3.68D-14 1.90D-08. 4 vectors produced by pass 14 Test12= 2.45D-14 1.39D-09 XBig12= 1.42D-14 1.49D-08. 4 vectors produced by pass 15 Test12= 2.45D-14 1.39D-09 XBig12= 1.93D-14 1.29D-08. 3 vectors produced by pass 16 Test12= 2.45D-14 1.39D-09 XBig12= 1.61D-14 1.23D-08. 3 vectors produced by pass 17 Test12= 2.45D-14 1.39D-09 XBig12= 1.29D-14 1.13D-08. 3 vectors produced by pass 18 Test12= 2.45D-14 1.39D-09 XBig12= 1.05D-14 1.07D-08. 3 vectors produced by pass 19 Test12= 2.45D-14 1.39D-09 XBig12= 1.57D-14 1.21D-08. 3 vectors produced by pass 20 Test12= 2.45D-14 1.39D-09 XBig12= 1.04D-14 9.93D-09. 3 vectors produced by pass 21 Test12= 2.45D-14 1.39D-09 XBig12= 1.04D-14 1.03D-08. 3 vectors produced by pass 22 Test12= 2.45D-14 1.39D-09 XBig12= 1.69D-14 1.35D-08. 3 vectors produced by pass 23 Test12= 2.45D-14 1.39D-09 XBig12= 4.19D-15 5.59D-09. 3 vectors produced by pass 24 Test12= 2.45D-14 1.39D-09 XBig12= 1.95D-14 1.44D-08. 3 vectors produced by pass 25 Test12= 2.45D-14 1.39D-09 XBig12= 1.10D-14 8.79D-09. 3 vectors produced by pass 26 Test12= 2.45D-14 1.39D-09 XBig12= 1.33D-14 9.20D-09. 3 vectors produced by pass 27 Test12= 2.45D-14 1.39D-09 XBig12= 1.27D-14 1.11D-08. 3 vectors produced by pass 28 Test12= 2.45D-14 1.39D-09 XBig12= 1.28D-14 9.77D-09. 3 vectors produced by pass 29 Test12= 2.45D-14 1.39D-09 XBig12= 1.04D-14 9.41D-09. 3 vectors produced by pass 30 Test12= 2.45D-14 1.39D-09 XBig12= 4.52D-15 7.23D-09. 3 vectors produced by pass 31 Test12= 2.45D-14 1.39D-09 XBig12= 2.35D-14 1.45D-08. 2 vectors produced by pass 32 Test12= 2.45D-14 1.39D-09 XBig12= 2.77D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 572 with 72 vectors. Isotropic polarizability for W= 0.000000 153.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (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 -- -19.16584 -19.10451 -10.29723 -10.22749 -10.19830 Alpha occ. eigenvalues -- -10.19754 -10.18850 -10.18836 -10.18825 -10.18714 Alpha occ. eigenvalues -- -10.18639 -10.18473 -10.16973 -1.10340 -1.01644 Alpha occ. eigenvalues -- -0.87837 -0.81726 -0.78273 -0.76412 -0.75047 Alpha occ. eigenvalues -- -0.67469 -0.63375 -0.62156 -0.58956 -0.55889 Alpha occ. eigenvalues -- -0.53246 -0.51473 -0.49551 -0.48069 -0.47196 Alpha occ. eigenvalues -- -0.46013 -0.44135 -0.43695 -0.42816 -0.41122 Alpha occ. eigenvalues -- -0.39860 -0.39313 -0.39124 -0.36838 -0.36596 Alpha occ. eigenvalues -- -0.35658 -0.35573 -0.31744 -0.30551 -0.28052 Alpha occ. eigenvalues -- -0.27149 -0.24541 Alpha virt. eigenvalues -- -0.07697 -0.02694 -0.00086 0.00351 0.00747 Alpha virt. eigenvalues -- 0.01532 0.02320 0.03195 0.03894 0.03998 Alpha virt. eigenvalues -- 0.04341 0.05266 0.05402 0.06313 0.06313 Alpha virt. eigenvalues -- 0.06931 0.07372 0.07595 0.08794 0.08850 Alpha virt. eigenvalues -- 0.09347 0.09679 0.10481 0.11697 0.12081 Alpha virt. eigenvalues -- 0.12165 0.13345 0.13430 0.14304 0.14337 Alpha virt. eigenvalues -- 0.14640 0.15059 0.15582 0.15870 0.16328 Alpha virt. eigenvalues -- 0.16760 0.17409 0.17700 0.18709 0.19065 Alpha virt. eigenvalues -- 0.19398 0.19630 0.19667 0.20609 0.20749 Alpha virt. eigenvalues -- 0.20851 0.21057 0.21095 0.22467 0.22560 Alpha virt. eigenvalues -- 0.23079 0.23193 0.23386 0.24344 0.24593 Alpha virt. eigenvalues -- 0.25514 0.25961 0.27612 0.28316 0.28753 Alpha virt. eigenvalues -- 0.28890 0.29560 0.29786 0.30656 0.31210 Alpha virt. eigenvalues -- 0.31421 0.31731 0.32866 0.33954 0.34836 Alpha virt. eigenvalues -- 0.35352 0.36143 0.36801 0.38772 0.39702 Alpha virt. eigenvalues -- 0.39711 0.42149 0.45225 0.45827 0.45943 Alpha virt. eigenvalues -- 0.46523 0.48181 0.48867 0.49095 0.49681 Alpha virt. eigenvalues -- 0.50371 0.51062 0.51345 0.52103 0.52613 Alpha virt. eigenvalues -- 0.52817 0.53051 0.53460 0.54455 0.55434 Alpha virt. eigenvalues -- 0.55614 0.56261 0.56782 0.58279 0.59098 Alpha virt. eigenvalues -- 0.59408 0.60407 0.60773 0.62051 0.62490 Alpha virt. eigenvalues -- 0.62916 0.63125 0.63596 0.64318 0.65125 Alpha virt. eigenvalues -- 0.65844 0.67279 0.67981 0.69337 0.69922 Alpha virt. eigenvalues -- 0.70290 0.70419 0.71720 0.72451 0.72896 Alpha virt. eigenvalues -- 0.74091 0.75146 0.75798 0.75921 0.77434 Alpha virt. eigenvalues -- 0.78724 0.79333 0.79959 0.80287 0.81016 Alpha virt. eigenvalues -- 0.82366 0.82987 0.83698 0.84014 0.84283 Alpha virt. eigenvalues -- 0.85225 0.85383 0.86567 0.89145 0.90748 Alpha virt. eigenvalues -- 0.90755 0.93326 0.93482 0.94694 0.95083 Alpha virt. eigenvalues -- 0.97350 0.99971 1.01471 1.02791 1.04754 Alpha virt. eigenvalues -- 1.07410 1.08972 1.09062 1.10719 1.10719 Alpha virt. eigenvalues -- 1.12937 1.13845 1.14985 1.16326 1.16761 Alpha virt. eigenvalues -- 1.19346 1.19508 1.20666 1.21601 1.21673 Alpha virt. eigenvalues -- 1.21861 1.22581 1.24058 1.24840 1.26448 Alpha virt. eigenvalues -- 1.28003 1.31350 1.32155 1.32350 1.32872 Alpha virt. eigenvalues -- 1.33701 1.33942 1.35506 1.36397 1.39648 Alpha virt. eigenvalues -- 1.39786 1.42542 1.45162 1.46325 1.47583 Alpha virt. eigenvalues -- 1.48952 1.51160 1.53515 1.55469 1.55964 Alpha virt. eigenvalues -- 1.56162 1.57671 1.59051 1.60361 1.60398 Alpha virt. eigenvalues -- 1.65210 1.66175 1.66362 1.71203 1.71727 Alpha virt. eigenvalues -- 1.74327 1.75828 1.76456 1.77063 1.77210 Alpha virt. eigenvalues -- 1.78388 1.79956 1.85140 1.87452 1.88686 Alpha virt. eigenvalues -- 1.91457 1.92583 1.95052 1.99176 2.01563 Alpha virt. eigenvalues -- 2.05342 2.09268 2.12313 2.13579 2.16809 Alpha virt. eigenvalues -- 2.18485 2.20208 2.21660 2.22283 2.24145 Alpha virt. eigenvalues -- 2.27199 2.29945 2.31378 2.33003 2.33884 Alpha virt. eigenvalues -- 2.37500 2.38470 2.40821 2.46933 2.48180 Alpha virt. eigenvalues -- 2.49087 2.51873 2.58229 2.59977 2.62948 Alpha virt. eigenvalues -- 2.63855 2.66131 2.66156 2.66594 2.67887 Alpha virt. eigenvalues -- 2.69348 2.72500 2.73509 2.73869 2.74491 Alpha virt. eigenvalues -- 2.76098 2.76594 2.77740 2.80363 2.81081 Alpha virt. eigenvalues -- 2.82843 2.83087 2.83955 2.85711 2.87569 Alpha virt. eigenvalues -- 2.90276 2.93797 2.94085 2.95800 2.97064 Alpha virt. eigenvalues -- 3.05952 3.08999 3.09204 3.11195 3.12003 Alpha virt. eigenvalues -- 3.12398 3.16776 3.17971 3.18893 3.18973 Alpha virt. eigenvalues -- 3.22321 3.23935 3.24597 3.27672 3.27813 Alpha virt. eigenvalues -- 3.28821 3.29667 3.31501 3.31741 3.33400 Alpha virt. eigenvalues -- 3.34252 3.34950 3.35731 3.38241 3.39327 Alpha virt. eigenvalues -- 3.41555 3.42150 3.43640 3.43672 3.44474 Alpha virt. eigenvalues -- 3.46632 3.48250 3.50838 3.51290 3.52307 Alpha virt. eigenvalues -- 3.55419 3.55792 3.56349 3.58669 3.59381 Alpha virt. eigenvalues -- 3.59482 3.60810 3.62247 3.62418 3.63554 Alpha virt. eigenvalues -- 3.64817 3.68327 3.70233 3.70800 3.73792 Alpha virt. eigenvalues -- 3.74586 3.75422 3.75932 3.77476 3.80595 Alpha virt. eigenvalues -- 3.84650 3.85293 3.86628 3.89928 3.92020 Alpha virt. eigenvalues -- 3.93873 3.96303 3.98040 4.02513 4.06720 Alpha virt. eigenvalues -- 4.07475 4.13284 4.16374 4.20409 4.22742 Alpha virt. eigenvalues -- 4.23359 4.25637 4.43076 4.50346 4.53683 Alpha virt. eigenvalues -- 4.57353 4.65368 4.78574 4.81382 5.00854 Alpha virt. eigenvalues -- 5.07646 5.10109 5.29086 5.31974 5.44629 Alpha virt. eigenvalues -- 5.84266 6.12118 6.78023 6.91150 6.94906 Alpha virt. eigenvalues -- 7.00885 7.05889 7.12423 7.24059 7.28379 Alpha virt. eigenvalues -- 7.46424 7.52105 23.66993 23.86724 23.92585 Alpha virt. eigenvalues -- 23.99254 24.01790 24.02495 24.06041 24.11975 Alpha virt. eigenvalues -- 24.13206 24.14466 24.26091 50.01462 50.04691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269116 0.118828 0.178308 -0.537137 0.036030 0.006449 2 O 0.118828 8.366734 -0.260294 0.303085 0.098168 0.005039 3 C 0.178308 -0.260294 10.469497 -3.986106 -0.703586 0.286291 4 C -0.537137 0.303085 -3.986106 11.097452 0.326575 -1.267563 5 C 0.036030 0.098168 -0.703586 0.326575 5.779309 0.260166 6 C 0.006449 0.005039 0.286291 -1.267563 0.260166 5.497853 7 C -0.000159 0.000822 -0.084576 -0.715987 -0.451798 0.905275 8 C 0.001001 0.000832 -0.011296 -0.195106 0.020756 0.022852 9 C -0.000011 -0.000150 0.017824 -0.028969 -0.123891 -0.222678 10 C 0.002306 0.004777 -0.261294 -0.140554 0.230427 -0.022775 11 C -0.004925 0.020543 -0.233268 0.866125 -0.012441 -0.014793 12 H 0.000209 -0.000235 0.002751 0.013035 -0.022609 -0.039746 13 H 0.000001 0.000000 0.000163 0.001564 0.002366 0.026574 14 H 0.000000 0.000000 -0.000051 -0.000081 -0.001557 -0.002539 15 H -0.000001 0.000000 -0.000187 0.000613 0.006620 0.016225 16 H -0.000008 -0.000006 0.001862 0.002816 -0.018559 -0.064480 17 H 0.000734 -0.000045 -0.061050 0.055155 0.413792 -0.097457 18 H 0.006336 0.013253 -0.070483 0.388280 -0.004563 -0.057258 19 O -0.083804 -0.069414 0.175695 0.047008 0.098271 0.034368 20 C 0.068195 -0.100579 0.187381 -0.077625 -0.012070 -0.001504 21 H -0.055737 0.011469 0.004442 0.002482 -0.000405 0.000009 22 H -0.028203 -0.000709 -0.008141 0.002624 -0.001266 -0.000183 23 H -0.028203 -0.000709 -0.008141 0.002624 -0.001266 -0.000183 24 H 0.437990 -0.037524 -0.021793 0.021708 -0.009676 -0.000980 25 H 0.437990 -0.037524 -0.021793 0.021708 -0.009676 -0.000980 7 8 9 10 11 12 1 C -0.000159 0.001001 -0.000011 0.002306 -0.004925 0.000209 2 O 0.000822 0.000832 -0.000150 0.004777 0.020543 -0.000235 3 C -0.084576 -0.011296 0.017824 -0.261294 -0.233268 0.002751 4 C -0.715987 -0.195106 -0.028969 -0.140554 0.866125 0.013035 5 C -0.451798 0.020756 -0.123891 0.230427 -0.012441 -0.022609 6 C 0.905275 0.022852 -0.222678 -0.022775 -0.014793 -0.039746 7 C 6.189349 0.201103 0.191662 -0.457338 -0.212438 0.020490 8 C 0.201103 5.524121 0.357678 0.484212 -0.505484 -0.008529 9 C 0.191662 0.357678 5.090883 0.200437 0.238217 0.021240 10 C -0.457338 0.484212 0.200437 7.661005 -1.546647 -0.093012 11 C -0.212438 -0.505484 0.238217 -1.546647 7.321912 0.429778 12 H 0.020490 -0.008529 0.021240 -0.093012 0.429778 0.594790 13 H -0.000194 0.016215 -0.066200 0.391662 -0.034968 -0.006544 14 H 0.022871 -0.069281 0.435703 -0.069868 0.021782 -0.000416 15 H -0.017196 0.392269 -0.071215 0.022075 -0.011619 0.000110 16 H 0.435188 -0.050023 0.025482 -0.010028 0.009174 -0.000474 17 H -0.024361 0.008581 -0.002594 0.012363 0.007461 -0.000224 18 H -0.012543 0.004759 -0.001905 0.033620 0.024704 0.003194 19 O 0.024359 0.002297 -0.000083 0.003746 0.002228 0.000096 20 C -0.001199 -0.000256 0.000039 -0.001044 -0.000742 -0.000039 21 H -0.000001 0.000000 0.000000 -0.000001 -0.000011 0.000000 22 H -0.000016 0.000000 0.000000 0.000009 0.000092 0.000000 23 H -0.000016 0.000000 0.000000 0.000009 0.000092 0.000000 24 H -0.000230 -0.000008 -0.000001 0.000010 0.000243 -0.000001 25 H -0.000230 -0.000008 -0.000001 0.000010 0.000243 -0.000001 13 14 15 16 17 18 1 C 0.000001 0.000000 -0.000001 -0.000008 0.000734 0.006336 2 O 0.000000 0.000000 0.000000 -0.000006 -0.000045 0.013253 3 C 0.000163 -0.000051 -0.000187 0.001862 -0.061050 -0.070483 4 C 0.001564 -0.000081 0.000613 0.002816 0.055155 0.388280 5 C 0.002366 -0.001557 0.006620 -0.018559 0.413792 -0.004563 6 C 0.026574 -0.002539 0.016225 -0.064480 -0.097457 -0.057258 7 C -0.000194 0.022871 -0.017196 0.435188 -0.024361 -0.012543 8 C 0.016215 -0.069281 0.392269 -0.050023 0.008581 0.004759 9 C -0.066200 0.435703 -0.071215 0.025482 -0.002594 -0.001905 10 C 0.391662 -0.069868 0.022075 -0.010028 0.012363 0.033620 11 C -0.034968 0.021782 -0.011619 0.009174 0.007461 0.024704 12 H -0.006544 -0.000416 0.000110 -0.000474 -0.000224 0.003194 13 H 0.587724 -0.005559 -0.000408 0.000097 0.000025 0.000042 14 H -0.005559 0.586130 -0.005687 -0.000399 -0.000002 -0.000001 15 H -0.000408 -0.005687 0.586495 -0.006149 -0.000056 0.000000 16 H 0.000097 -0.000399 -0.006149 0.575670 0.007481 0.000086 17 H 0.000025 -0.000002 -0.000056 0.007481 0.535801 0.007631 18 H 0.000042 -0.000001 0.000000 0.000086 0.007631 0.576060 19 O 0.000000 0.000000 0.000001 -0.000203 0.010407 0.002889 20 C 0.000000 0.000000 0.000000 0.000001 -0.000324 -0.003176 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 24 H 0.000000 0.000000 0.000000 0.000000 0.000008 0.000062 25 H 0.000000 0.000000 0.000000 0.000000 0.000008 0.000062 19 20 21 22 23 24 1 C -0.083804 0.068195 -0.055737 -0.028203 -0.028203 0.437990 2 O -0.069414 -0.100579 0.011469 -0.000709 -0.000709 -0.037524 3 C 0.175695 0.187381 0.004442 -0.008141 -0.008141 -0.021793 4 C 0.047008 -0.077625 0.002482 0.002624 0.002624 0.021708 5 C 0.098271 -0.012070 -0.000405 -0.001266 -0.001266 -0.009676 6 C 0.034368 -0.001504 0.000009 -0.000183 -0.000183 -0.000980 7 C 0.024359 -0.001199 -0.000001 -0.000016 -0.000016 -0.000230 8 C 0.002297 -0.000256 0.000000 0.000000 0.000000 -0.000008 9 C -0.000083 0.000039 0.000000 0.000000 0.000000 -0.000001 10 C 0.003746 -0.001044 -0.000001 0.000009 0.000009 0.000010 11 C 0.002228 -0.000742 -0.000011 0.000092 0.000092 0.000243 12 H 0.000096 -0.000039 0.000000 0.000000 0.000000 -0.000001 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000203 0.000001 0.000000 0.000000 0.000000 0.000000 17 H 0.010407 -0.000324 0.000000 0.000000 0.000000 0.000008 18 H 0.002889 -0.003176 -0.000002 0.000009 0.000009 0.000062 19 O 8.223083 0.007801 0.000438 -0.000195 -0.000195 -0.000277 20 C 0.007801 5.269873 0.416176 0.414728 0.414728 -0.037459 21 H 0.000438 0.416176 0.556048 -0.027507 -0.027507 -0.003380 22 H -0.000195 0.414728 -0.027507 0.558886 -0.032522 0.006874 23 H -0.000195 0.414728 -0.027507 -0.032522 0.558886 -0.007610 24 H -0.000277 -0.037459 -0.003380 0.006874 -0.007610 0.566678 25 H -0.000277 -0.037459 -0.003380 -0.007610 0.006874 -0.043071 25 1 C 0.437990 2 O -0.037524 3 C -0.021793 4 C 0.021708 5 C -0.009676 6 C -0.000980 7 C -0.000230 8 C -0.000008 9 C -0.000001 10 C 0.000010 11 C 0.000243 12 H -0.000001 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000008 18 H 0.000062 19 O -0.000277 20 C -0.037459 21 H -0.003380 22 H -0.007610 23 H 0.006874 24 H -0.043071 25 H 0.566678 Mulliken charges: 1 1 C 0.174694 2 O -0.436360 3 C 0.407843 4 C -0.203728 5 C 0.100881 6 C 0.732017 7 C -0.012838 8 C -0.196687 9 C -0.061467 10 C -0.444109 11 C -0.365261 12 H 0.086135 13 H 0.087441 14 H 0.088955 15 H 0.088110 16 H 0.092470 17 H 0.126665 18 H 0.088933 19 O -0.478241 20 C -0.505448 21 H 0.126866 22 H 0.123128 23 H 0.123128 24 H 0.128435 25 H 0.128435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.431563 2 O -0.436360 3 C 0.407843 4 C -0.114794 5 C 0.227546 6 C 0.732017 7 C 0.079632 8 C -0.108577 9 C 0.027489 10 C -0.356668 11 C -0.279125 19 O -0.478241 20 C -0.132325 APT charges: 1 1 C 0.598806 2 O -1.062542 3 C 1.547328 4 C -0.506479 5 C 0.327746 6 C -0.081411 7 C -0.022379 8 C -0.035392 9 C -0.043038 10 C -0.059143 11 C -0.040718 12 H 0.043432 13 H 0.029655 14 H 0.035022 15 H 0.029852 16 H 0.043029 17 H 0.056525 18 H 0.049736 19 O -0.827084 20 C 0.039003 21 H -0.016450 22 H -0.003854 23 H -0.003854 24 H -0.048895 25 H -0.048895 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.501016 2 O -1.062542 3 C 1.547328 4 C -0.456744 5 C 0.384271 6 C -0.081411 7 C 0.020651 8 C -0.005541 9 C -0.008016 10 C -0.029488 11 C 0.002714 19 O -0.827084 20 C 0.014844 Electronic spatial extent (au): = 4214.9352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9931 Y= 0.6746 Z= 0.0000 Tot= 2.1042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.2026 YY= -59.0488 ZZ= -80.7019 XY= -1.2139 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5515 YY= 13.6023 ZZ= -8.0508 XY= -1.2139 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.6285 YYY= -37.7821 ZZZ= 0.0000 XYY= -5.3350 XXY= 17.3125 XXZ= 0.0000 XZZ= -6.2920 YZZ= -24.0926 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -692.5305 YYYY= -4359.3501 ZZZZ= -104.0734 XXXY= -376.0388 XXXZ= 0.0000 YYYX= -275.1376 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -905.8839 XXZZ= -139.6433 YYZZ= -889.9917 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -131.6359 N-N= 7.012073095831D+02 E-N=-2.746938967441D+03 KE= 5.746559365344D+02 Symmetry A' KE= 5.536038507604D+02 Symmetry A" KE= 2.105208577396D+01 Exact polarizability: 137.797 17.893 238.255 0.000 0.000 83.164 Approx polarizability: 228.798 12.790 316.514 0.000 0.000 129.759 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.0335 -0.0010 -0.0007 0.0001 2.3769 3.5151 Low frequencies --- 21.8207 59.7317 67.5302 Diagonal vibrational polarizability: 7.9668238 30.6519432 52.5744105 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 -- 21.6359 59.6546 67.5295 Red. masses -- 3.6762 3.2163 4.2751 Frc consts -- 0.0010 0.0067 0.0115 IR Inten -- 0.6311 0.4102 0.4656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.17 0.12 0.00 0.00 2 8 0.00 0.00 0.02 0.00 0.00 0.22 -0.02 0.07 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 0.04 -0.12 0.01 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 0.09 -0.17 0.05 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 -0.08 -0.16 0.05 0.00 6 6 0.00 0.00 -0.04 0.00 0.00 -0.06 -0.08 0.01 0.00 7 6 0.00 0.00 0.16 0.00 0.00 -0.01 0.02 0.08 0.00 8 6 0.00 0.00 0.22 0.00 0.00 0.04 0.13 0.03 0.00 9 6 0.00 0.00 0.08 0.00 0.00 0.04 0.13 -0.09 0.00 10 6 0.00 0.00 -0.13 0.00 0.00 -0.02 0.04 -0.16 0.00 11 6 0.00 0.00 -0.19 0.00 0.00 -0.07 -0.07 -0.10 0.00 12 1 0.00 0.00 -0.36 0.00 0.00 -0.14 -0.14 -0.15 0.00 13 1 0.00 0.00 -0.25 0.00 0.00 -0.04 0.05 -0.25 0.00 14 1 0.00 0.00 0.12 0.00 0.00 0.08 0.22 -0.13 0.00 15 1 0.00 0.00 0.38 0.00 0.00 0.09 0.20 0.08 0.00 16 1 0.00 0.00 0.27 0.00 0.00 -0.01 0.01 0.17 0.00 17 1 0.00 0.00 -0.10 0.00 0.00 -0.24 -0.16 0.09 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.28 -0.17 0.06 0.00 19 8 0.00 0.00 -0.18 0.00 0.00 -0.16 -0.11 -0.08 0.00 20 6 0.00 0.00 0.23 0.00 0.00 -0.20 0.26 0.12 0.00 21 1 0.00 0.00 0.22 0.00 0.00 -0.22 0.38 0.06 0.00 22 1 0.13 -0.06 0.32 -0.20 0.12 -0.34 0.25 0.21 0.00 23 1 -0.13 0.06 0.32 0.20 -0.12 -0.34 0.25 0.21 0.00 24 1 -0.12 0.06 -0.08 0.18 -0.13 0.29 0.12 -0.08 0.00 25 1 0.12 -0.06 -0.08 -0.18 0.13 0.29 0.12 -0.08 0.00 4 5 6 A" A" A' Frequencies -- 67.6255 100.0150 180.3916 Red. masses -- 2.8503 3.5768 4.1570 Frc consts -- 0.0077 0.0211 0.0797 IR Inten -- 0.3898 1.0278 2.5976 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.19 0.00 0.00 0.14 0.05 0.09 0.00 2 8 0.00 0.00 0.10 0.00 0.00 -0.03 0.19 0.02 0.00 3 6 0.00 0.00 0.07 0.00 0.00 -0.13 0.15 0.00 0.00 4 6 0.00 0.00 0.22 0.00 0.00 -0.11 0.00 0.09 0.00 5 6 0.00 0.00 0.12 0.00 0.00 0.18 -0.13 0.04 0.00 6 6 0.00 0.00 0.08 0.00 0.00 0.18 -0.15 0.05 0.00 7 6 0.00 0.00 0.06 0.00 0.00 0.13 -0.06 0.11 0.00 8 6 0.00 0.00 -0.05 0.00 0.00 -0.05 0.06 0.06 0.00 9 6 0.00 0.00 -0.13 0.00 0.00 -0.16 0.07 -0.06 0.00 10 6 0.00 0.00 -0.10 0.00 0.00 -0.05 -0.03 -0.12 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.13 -0.14 -0.06 0.00 12 1 0.00 0.00 0.02 0.00 0.00 0.21 -0.21 -0.11 0.00 13 1 0.00 0.00 -0.16 0.00 0.00 -0.10 -0.02 -0.22 0.00 14 1 0.00 0.00 -0.23 0.00 0.00 -0.32 0.15 -0.09 0.00 15 1 0.00 0.00 -0.08 0.00 0.00 -0.12 0.13 0.11 0.00 16 1 0.00 0.00 0.11 0.00 0.00 0.19 -0.07 0.20 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.37 -0.13 -0.04 0.00 18 1 0.00 0.00 0.33 0.00 0.00 -0.31 0.02 0.21 0.00 19 8 0.00 0.00 -0.09 0.00 0.00 -0.20 0.15 -0.09 0.00 20 6 0.00 0.00 -0.04 0.00 0.00 0.01 -0.19 -0.11 0.00 21 1 0.00 0.00 -0.28 0.00 0.00 0.19 -0.42 0.01 0.00 22 1 0.24 0.10 0.15 -0.19 -0.07 -0.13 -0.17 -0.27 0.00 23 1 -0.24 -0.10 0.15 0.19 0.07 -0.13 -0.17 -0.27 0.00 24 1 -0.22 -0.08 -0.36 0.16 0.04 0.26 0.03 0.19 -0.01 25 1 0.22 0.08 -0.36 -0.16 -0.04 0.26 0.03 0.19 0.01 7 8 9 A" A' A" Frequencies -- 185.7583 233.3966 262.8881 Red. masses -- 1.9675 6.4060 1.4226 Frc consts -- 0.0400 0.2056 0.0579 IR Inten -- 1.0847 0.3128 0.1245 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 -0.16 0.00 0.00 0.00 -0.09 2 8 0.00 0.00 -0.17 0.00 -0.11 0.00 0.00 0.00 0.10 3 6 0.00 0.00 0.00 -0.10 -0.14 0.00 0.00 0.00 0.03 4 6 0.00 0.00 0.22 -0.16 -0.02 0.00 0.00 0.00 -0.03 5 6 0.00 0.00 -0.02 -0.03 0.07 0.00 0.00 0.00 0.08 6 6 0.00 0.00 0.01 0.05 0.11 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 0.00 0.09 0.15 0.00 0.00 0.00 -0.05 8 6 0.00 0.00 0.00 0.07 0.17 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 -0.01 0.07 0.21 0.00 0.00 0.00 0.05 10 6 0.00 0.00 -0.01 0.05 0.20 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.06 0.18 0.00 0.00 0.00 -0.05 12 1 0.00 0.00 -0.04 0.09 0.20 0.00 0.00 0.00 -0.06 13 1 0.00 0.00 -0.04 0.05 0.19 0.00 0.00 0.00 0.02 14 1 0.00 0.00 -0.03 0.06 0.21 0.00 0.00 0.00 0.12 15 1 0.00 0.00 0.00 0.04 0.15 0.00 0.00 0.00 -0.01 16 1 0.00 0.00 0.00 0.08 0.18 0.00 0.00 0.00 -0.06 17 1 0.00 0.00 -0.29 -0.03 0.20 0.00 0.00 0.00 0.25 18 1 0.00 0.00 0.50 -0.16 -0.04 0.00 0.00 0.00 -0.20 19 8 0.00 0.00 -0.02 -0.09 -0.30 0.00 0.00 0.00 -0.01 20 6 0.00 0.00 0.03 -0.02 -0.23 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.46 -0.13 -0.18 0.00 0.00 0.00 0.53 22 1 -0.25 -0.26 -0.17 -0.02 -0.30 0.00 -0.26 -0.35 -0.21 23 1 0.25 0.26 -0.17 -0.02 -0.30 0.00 0.26 0.35 -0.21 24 1 0.10 0.09 0.09 0.04 -0.16 0.00 -0.12 -0.06 -0.18 25 1 -0.10 -0.09 0.09 0.04 -0.16 0.00 0.12 0.06 -0.18 10 11 12 A" A' A' Frequencies -- 283.6682 317.6456 387.4831 Red. masses -- 3.0254 5.4949 3.5826 Frc consts -- 0.1434 0.3267 0.3169 IR Inten -- 1.7488 11.2721 4.5910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.04 0.25 0.00 -0.21 0.02 0.00 2 8 0.00 0.00 -0.10 0.13 0.16 0.00 -0.02 -0.11 0.00 3 6 0.00 0.00 0.00 -0.06 0.01 0.00 0.09 -0.09 0.00 4 6 0.00 0.00 0.11 -0.14 0.01 0.00 0.08 -0.06 0.00 5 6 0.00 0.00 0.26 -0.02 0.03 0.00 0.04 -0.06 0.00 6 6 0.00 0.00 -0.03 0.14 -0.08 0.00 -0.05 0.02 0.00 7 6 0.00 0.00 -0.15 0.06 -0.16 0.00 -0.02 0.07 0.00 8 6 0.00 0.00 -0.05 -0.06 -0.12 0.00 0.04 0.06 0.00 9 6 0.00 0.00 0.16 -0.08 -0.03 0.00 0.04 0.04 0.00 10 6 0.00 0.00 -0.01 0.03 0.04 0.00 -0.01 0.01 0.00 11 6 0.00 0.00 -0.16 0.15 -0.03 0.00 -0.06 0.03 0.00 12 1 0.00 0.00 -0.24 0.22 0.02 0.00 -0.07 0.02 0.00 13 1 0.00 0.00 0.01 0.02 0.15 0.00 0.00 -0.05 0.00 14 1 0.00 0.00 0.38 -0.15 0.01 0.00 0.07 0.03 0.00 15 1 0.00 0.00 -0.07 -0.14 -0.18 0.00 0.06 0.07 0.00 16 1 0.00 0.00 -0.20 0.08 -0.28 0.00 -0.02 0.13 0.00 17 1 0.00 0.00 0.51 -0.01 0.19 0.00 0.03 -0.14 0.00 18 1 0.00 0.00 -0.13 -0.14 -0.02 0.00 0.08 -0.05 0.00 19 8 0.00 0.00 -0.07 -0.06 -0.28 0.00 0.09 -0.19 0.00 20 6 0.00 0.00 0.01 -0.11 0.16 0.00 -0.03 0.25 0.00 21 1 0.00 0.00 -0.29 -0.25 0.23 0.00 0.33 0.07 0.00 22 1 0.14 0.20 0.12 -0.11 0.07 0.00 -0.03 0.50 0.01 23 1 -0.14 -0.20 0.12 -0.11 0.07 0.00 -0.03 0.50 -0.01 24 1 0.11 0.06 0.15 0.03 0.32 -0.01 -0.20 0.05 0.01 25 1 -0.11 -0.06 0.15 0.03 0.32 0.01 -0.20 0.05 -0.01 13 14 15 A" A" A' Frequencies -- 409.8942 498.1468 515.0251 Red. masses -- 2.8350 2.8405 4.1661 Frc consts -- 0.2806 0.4153 0.6511 IR Inten -- 0.0414 10.5895 3.0129 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 0.13 0.12 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.12 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.07 -0.13 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.16 -0.18 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 -0.06 0.25 -0.15 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.29 -0.08 0.03 0.00 7 6 0.00 0.00 0.21 0.00 0.00 -0.01 -0.08 0.07 0.00 8 6 0.00 0.00 -0.20 0.00 0.00 -0.13 0.03 0.05 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.18 0.05 0.01 0.00 10 6 0.00 0.00 0.21 0.00 0.00 -0.13 -0.01 -0.02 0.00 11 6 0.00 0.00 -0.19 0.00 0.00 0.00 -0.11 0.04 0.00 12 1 0.00 0.00 -0.48 0.00 0.00 -0.32 -0.18 -0.01 0.00 13 1 0.00 0.00 0.43 0.00 0.00 -0.45 0.00 -0.11 0.00 14 1 0.00 0.00 -0.05 0.00 0.00 0.29 0.08 -0.01 0.00 15 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.09 0.09 0.00 16 1 0.00 0.00 0.46 0.00 0.00 -0.28 -0.09 0.16 0.00 17 1 0.00 0.00 -0.02 0.00 0.00 -0.35 0.24 -0.33 0.00 18 1 0.00 0.00 0.04 0.00 0.00 0.24 0.11 -0.51 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.04 -0.15 -0.06 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.25 0.12 0.00 22 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.17 -0.01 23 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.17 0.01 24 1 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.12 0.10 -0.01 25 1 0.00 0.00 0.00 0.03 0.02 -0.02 0.12 0.10 0.01 16 17 18 A' A' A" Frequencies -- 585.2851 635.9730 694.8737 Red. masses -- 6.8103 6.4149 2.3041 Frc consts -- 1.3745 1.5287 0.6555 IR Inten -- 19.3234 0.1403 25.9640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 8 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.03 3 6 -0.01 0.06 0.00 -0.01 0.00 0.00 0.00 0.00 -0.12 4 6 0.08 0.16 0.00 0.03 -0.03 0.00 0.00 0.00 -0.02 5 6 0.26 0.26 0.00 0.05 -0.01 0.00 0.00 0.00 0.06 6 6 0.10 0.27 0.00 0.12 -0.06 0.00 0.00 0.00 0.11 7 6 -0.19 0.10 0.00 0.28 0.13 0.00 0.00 0.00 -0.12 8 6 -0.17 0.04 0.00 -0.10 0.34 0.00 0.00 0.00 0.16 9 6 -0.12 -0.29 0.00 -0.13 0.06 0.00 0.00 0.00 -0.11 10 6 0.10 -0.15 0.00 -0.33 -0.13 0.00 0.00 0.00 0.16 11 6 0.10 -0.07 0.00 0.07 -0.30 0.00 0.00 0.00 -0.09 12 1 -0.13 -0.24 0.00 0.21 -0.20 0.00 0.00 0.00 -0.51 13 1 0.09 0.06 0.00 -0.35 0.02 0.00 0.00 0.00 -0.05 14 1 -0.10 -0.30 0.00 0.27 -0.12 0.00 0.00 0.00 -0.57 15 1 0.06 0.19 0.00 -0.24 0.25 0.00 0.00 0.00 -0.01 16 1 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.48 17 1 0.26 0.31 0.00 0.05 0.00 0.00 0.00 0.00 -0.07 18 1 0.06 -0.01 0.00 0.02 -0.09 0.00 0.00 0.00 0.23 19 8 -0.01 -0.15 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 20 6 0.02 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.09 -0.09 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 22 1 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 23 1 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 24 1 -0.06 -0.11 0.00 0.01 0.01 0.00 -0.03 -0.01 -0.02 25 1 -0.06 -0.11 0.00 0.01 0.01 0.00 0.03 0.01 -0.02 19 20 21 A" A' A" Frequencies -- 723.7768 750.2190 784.3348 Red. masses -- 1.8978 6.8143 2.5187 Frc consts -- 0.5857 2.2597 0.9129 IR Inten -- 17.0306 1.7820 39.2912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.06 0.05 0.00 0.00 0.00 -0.02 2 8 0.00 0.00 -0.05 0.26 -0.17 0.00 0.00 0.00 -0.04 3 6 0.00 0.00 0.23 -0.04 -0.22 0.00 0.00 0.00 0.21 4 6 0.00 0.00 0.01 -0.26 -0.24 0.00 0.00 0.00 -0.06 5 6 0.00 0.00 -0.09 0.00 -0.06 0.00 0.00 0.00 -0.06 6 6 0.00 0.00 0.00 0.04 0.09 0.00 0.00 0.00 0.22 7 6 0.00 0.00 0.04 -0.12 0.12 0.00 0.00 0.00 -0.08 8 6 0.00 0.00 0.04 -0.11 0.13 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.05 -0.05 -0.13 0.00 0.00 0.00 -0.13 10 6 0.00 0.00 0.03 0.16 0.00 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.04 0.12 0.00 0.00 0.00 0.00 -0.10 12 1 0.00 0.00 -0.29 0.00 -0.09 0.00 0.00 0.00 0.01 13 1 0.00 0.00 -0.39 0.15 0.18 0.00 0.00 0.00 0.52 14 1 0.00 0.00 -0.43 -0.05 -0.13 0.00 0.00 0.00 0.49 15 1 0.00 0.00 -0.42 0.08 0.27 0.00 0.00 0.00 0.52 16 1 0.00 0.00 -0.32 -0.12 0.03 0.00 0.00 0.00 -0.01 17 1 0.00 0.00 0.22 0.00 0.13 0.00 0.00 0.00 -0.07 18 1 0.00 0.00 -0.39 -0.27 -0.33 0.00 0.00 0.00 -0.10 19 8 0.00 0.00 -0.07 -0.05 0.23 0.00 0.00 0.00 -0.06 20 6 0.00 0.00 0.00 -0.07 0.09 0.00 0.00 0.00 -0.01 21 1 0.00 0.00 0.01 0.04 0.04 0.00 0.00 0.00 0.04 22 1 0.03 -0.02 0.02 -0.06 0.19 0.01 0.07 -0.06 0.04 23 1 -0.03 0.02 0.02 -0.06 0.19 -0.01 -0.07 0.06 0.04 24 1 0.07 0.02 0.04 0.05 0.18 0.00 0.12 -0.02 0.07 25 1 -0.07 -0.02 0.04 0.05 0.18 0.00 -0.12 0.02 0.07 22 23 24 A" A' A" Frequencies -- 812.3970 847.9336 849.2390 Red. masses -- 1.1208 3.7473 1.2709 Frc consts -- 0.4358 1.5874 0.5400 IR Inten -- 0.0321 4.6020 0.3706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 -0.08 -0.07 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.03 0.21 -0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.03 -0.06 0.01 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 0.00 -0.07 0.03 0.00 0.00 0.00 0.02 5 6 0.00 0.00 0.02 0.19 0.15 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.05 -0.07 0.00 0.00 0.00 0.07 8 6 0.00 0.00 0.00 0.08 -0.13 0.00 0.00 0.00 0.07 9 6 0.00 0.00 0.01 0.05 0.07 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.17 -0.03 0.00 0.00 0.00 -0.07 11 6 0.00 0.00 0.01 -0.15 0.02 0.00 0.00 0.00 -0.09 12 1 0.00 0.00 0.00 -0.17 0.02 0.00 0.00 0.00 0.53 13 1 0.00 0.00 -0.04 -0.16 -0.25 0.00 0.00 0.00 0.46 14 1 0.00 0.00 -0.04 0.07 0.06 0.00 0.00 0.00 -0.02 15 1 0.00 0.00 -0.03 -0.04 -0.22 0.00 0.00 0.00 -0.47 16 1 0.00 0.00 0.02 0.05 -0.04 0.00 0.00 0.00 -0.50 17 1 0.00 0.00 -0.02 0.20 0.33 0.00 0.00 0.00 0.02 18 1 0.00 0.00 0.06 -0.10 -0.16 0.00 0.00 0.00 -0.04 19 8 0.00 0.00 0.01 -0.08 0.05 0.00 0.00 0.00 0.01 20 6 0.00 0.00 -0.04 -0.04 -0.06 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.19 0.40 -0.29 0.00 0.00 0.00 0.00 22 1 0.33 -0.28 0.18 -0.02 0.25 0.03 0.01 -0.01 0.00 23 1 -0.33 0.28 0.18 -0.02 0.25 -0.03 -0.01 0.01 0.00 24 1 0.41 -0.19 0.23 -0.07 0.11 0.01 0.01 -0.01 0.00 25 1 -0.41 0.19 0.23 -0.07 0.11 -0.01 -0.01 0.01 0.00 25 26 27 A" A' A" Frequencies -- 895.8845 898.0865 933.9209 Red. masses -- 2.0087 2.7649 1.4667 Frc consts -- 0.9499 1.3139 0.7537 IR Inten -- 11.9029 7.1180 0.0529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.14 -0.05 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.03 0.11 0.15 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.15 -0.03 0.10 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.20 0.08 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 -0.14 -0.09 -0.10 0.00 0.00 0.00 -0.04 6 6 0.00 0.00 0.05 -0.03 -0.04 0.00 0.00 0.00 0.09 7 6 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.00 -0.10 8 6 0.00 0.00 -0.02 -0.04 0.07 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.05 -0.02 -0.02 0.00 0.00 0.00 0.09 10 6 0.00 0.00 0.01 0.09 0.02 0.00 0.00 0.00 0.02 11 6 0.00 0.00 0.03 0.08 -0.02 0.00 0.00 0.00 -0.10 12 1 0.00 0.00 -0.24 0.10 0.00 0.00 0.00 0.00 0.50 13 1 0.00 0.00 -0.01 0.09 0.13 0.00 0.00 0.00 -0.09 14 1 0.00 0.00 0.27 -0.03 -0.01 0.00 0.00 0.00 -0.54 15 1 0.00 0.00 0.15 0.01 0.11 0.00 0.00 0.00 0.02 16 1 0.00 0.00 -0.18 -0.02 0.03 0.00 0.00 0.00 0.55 17 1 0.00 0.00 0.28 -0.10 -0.31 0.00 0.00 0.00 -0.10 18 1 0.00 0.00 -0.80 0.07 -0.01 0.00 0.00 0.00 -0.30 19 8 0.00 0.00 0.03 -0.06 -0.02 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.56 -0.44 0.00 0.00 0.00 0.00 22 1 0.02 -0.01 0.01 0.04 0.22 0.04 0.00 0.00 0.00 23 1 -0.02 0.01 0.01 0.04 0.22 -0.04 0.00 0.00 0.00 24 1 0.01 -0.02 0.01 -0.12 0.16 0.01 0.00 0.00 0.00 25 1 -0.01 0.02 0.01 -0.12 0.16 -0.01 0.00 0.00 0.00 28 29 30 A" A' A" Frequencies -- 979.6249 989.9336 997.6989 Red. masses -- 1.3763 4.6478 1.2975 Frc consts -- 0.7782 2.6836 0.7610 IR Inten -- 0.0006 3.8596 1.0795 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.11 -0.13 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.15 -0.15 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.13 -0.03 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.27 0.18 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.10 0.02 0.00 0.00 0.00 0.02 6 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 -0.01 7 6 0.00 0.00 0.09 0.04 -0.01 0.00 0.00 0.00 -0.03 8 6 0.00 0.00 -0.10 0.01 -0.01 0.00 0.00 0.00 0.08 9 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.10 10 6 0.00 0.00 0.09 0.02 0.01 0.00 0.00 0.00 0.09 11 6 0.00 0.00 -0.08 0.04 -0.01 0.00 0.00 0.00 -0.04 12 1 0.00 0.00 0.44 0.10 0.03 0.00 0.00 0.00 0.24 13 1 0.00 0.00 -0.52 0.02 0.08 0.00 0.00 0.00 -0.52 14 1 0.00 0.00 -0.02 -0.08 0.01 0.00 0.00 0.00 0.56 15 1 0.00 0.00 0.52 -0.02 -0.03 0.00 0.00 0.00 -0.49 16 1 0.00 0.00 -0.48 0.04 0.01 0.00 0.00 0.00 0.22 17 1 0.00 0.00 0.03 -0.11 -0.29 0.00 0.00 0.00 -0.18 18 1 0.00 0.00 0.07 0.31 0.44 0.00 0.00 0.00 -0.10 19 8 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.11 0.15 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.22 0.21 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.14 0.14 -0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.14 0.14 0.02 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.14 -0.19 0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.14 -0.19 -0.01 0.00 0.00 0.00 31 32 33 A' A" A' Frequencies -- 1019.4544 1026.5262 1047.4201 Red. masses -- 6.1830 1.1700 2.4991 Frc consts -- 3.7861 0.7264 1.6154 IR Inten -- 1.1505 29.0513 30.8838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 2 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.08 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 -0.02 0.01 0.04 0.00 4 6 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.00 5 6 -0.02 -0.03 0.00 0.00 0.00 -0.11 0.02 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 0.00 7 6 0.40 0.03 0.00 0.00 0.00 -0.03 0.05 -0.06 0.00 8 6 -0.03 0.04 0.00 0.00 0.00 0.01 -0.14 0.10 0.00 9 6 -0.17 -0.35 0.00 0.00 0.00 -0.01 0.05 0.10 0.00 10 6 0.06 0.01 0.00 0.00 0.00 0.01 0.16 -0.05 0.00 11 6 -0.23 0.31 0.00 0.00 0.00 -0.01 -0.09 0.00 0.00 12 1 -0.32 0.26 0.00 0.00 0.00 0.11 -0.35 -0.19 0.00 13 1 0.04 0.04 0.00 0.00 0.00 -0.08 0.20 -0.39 0.00 14 1 -0.18 -0.36 0.00 0.00 0.00 0.06 0.05 0.11 0.00 15 1 -0.03 0.02 0.00 0.00 0.00 -0.09 -0.42 -0.08 0.00 16 1 0.42 -0.02 0.00 0.00 0.00 0.15 0.07 -0.35 0.00 17 1 -0.02 0.01 0.00 0.00 0.00 0.83 0.03 0.03 0.00 18 1 0.02 0.04 0.00 0.00 0.00 0.49 -0.06 -0.13 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 20 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.08 0.00 21 1 0.06 -0.05 0.00 0.00 0.00 0.00 -0.18 0.15 0.00 22 1 0.02 0.00 0.01 0.00 0.00 0.00 -0.08 -0.01 -0.03 23 1 0.02 0.00 -0.01 0.00 0.00 0.00 -0.08 -0.01 0.03 24 1 -0.01 0.06 0.00 0.00 0.00 0.00 0.04 -0.23 0.02 25 1 -0.01 0.06 0.00 0.00 0.00 0.00 0.04 -0.23 -0.02 34 35 36 A' A' A' Frequencies -- 1053.2323 1103.5914 1136.0021 Red. masses -- 2.8915 1.6120 2.1854 Frc consts -- 1.8898 1.1567 1.6617 IR Inten -- 40.1609 8.4481 5.6245 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.24 0.00 -0.01 0.00 0.00 0.22 -0.02 0.00 2 8 -0.05 -0.15 0.00 0.00 0.00 0.00 -0.11 0.02 0.00 3 6 -0.03 -0.06 0.00 0.00 0.01 0.00 0.01 0.00 0.00 4 6 0.07 0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 5 6 -0.02 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 -0.05 0.06 0.00 0.00 0.00 0.00 7 6 0.03 -0.05 0.00 0.09 0.08 0.00 0.00 0.00 0.00 8 6 -0.10 0.05 0.00 0.04 -0.09 0.00 0.00 0.00 0.00 9 6 0.04 0.10 0.00 -0.08 0.04 0.00 0.00 0.00 0.00 10 6 0.11 -0.05 0.00 0.06 0.02 0.00 0.00 0.00 0.00 11 6 -0.05 -0.02 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 12 1 -0.23 -0.16 0.00 -0.32 -0.35 0.00 -0.02 -0.02 0.00 13 1 0.14 -0.30 0.00 0.05 0.24 0.00 0.00 0.00 0.00 14 1 0.01 0.12 0.00 -0.51 0.25 0.00 -0.01 0.01 0.00 15 1 -0.34 -0.11 0.00 -0.17 -0.24 0.00 -0.01 -0.01 0.00 16 1 0.05 -0.27 0.00 0.07 0.44 0.00 0.00 0.02 0.00 17 1 -0.02 0.02 0.00 -0.01 -0.09 0.00 0.00 0.04 0.00 18 1 0.09 0.19 0.00 -0.03 -0.21 0.00 -0.02 -0.02 0.00 19 8 -0.05 0.00 0.00 0.01 0.00 0.00 0.05 -0.01 0.00 20 6 0.06 -0.11 0.00 0.01 0.00 0.00 -0.19 -0.04 0.00 21 1 0.26 -0.21 0.00 -0.01 0.01 0.00 0.38 -0.32 0.00 22 1 0.11 0.01 0.04 0.00 -0.02 0.00 -0.12 0.51 0.08 23 1 0.11 0.01 -0.04 0.00 -0.02 0.00 -0.12 0.51 -0.08 24 1 -0.05 0.34 -0.03 -0.01 -0.01 0.00 0.21 -0.03 -0.02 25 1 -0.05 0.34 0.03 -0.01 -0.01 0.00 0.21 -0.03 0.02 37 38 39 A" A' A' Frequencies -- 1178.0564 1183.7596 1185.6329 Red. masses -- 1.5525 2.3820 1.2827 Frc consts -- 1.2695 1.9666 1.0624 IR Inten -- 3.1622 610.6780 141.2187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.18 0.02 0.05 0.00 -0.01 -0.02 0.00 2 8 0.00 0.00 -0.05 0.03 -0.16 0.00 -0.01 0.05 0.00 3 6 0.00 0.00 0.01 -0.03 0.27 0.00 0.01 -0.09 0.00 4 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 -0.04 -0.06 0.00 0.02 0.03 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 8 6 0.00 0.00 0.00 -0.03 0.01 0.00 -0.04 -0.04 0.00 9 6 0.00 0.00 0.00 0.04 -0.03 0.00 0.06 -0.02 0.00 10 6 0.00 0.00 0.00 0.01 0.04 0.00 -0.01 0.04 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 12 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.16 -0.12 0.00 13 1 0.00 0.00 0.00 -0.01 0.32 0.00 -0.04 0.42 0.00 14 1 0.00 0.00 0.00 0.42 -0.21 0.00 0.56 -0.26 0.00 15 1 0.00 0.00 0.00 -0.20 -0.11 0.00 -0.44 -0.32 0.00 16 1 0.00 0.00 0.00 -0.01 0.11 0.00 -0.02 0.17 0.00 17 1 0.00 0.00 0.00 -0.03 -0.11 0.00 0.00 0.01 0.00 18 1 0.00 0.00 -0.01 -0.13 -0.65 0.00 0.05 0.21 0.00 19 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.01 0.01 0.00 20 6 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.25 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.32 -0.22 0.11 0.01 0.01 0.01 0.00 -0.01 0.00 23 1 -0.32 0.22 0.11 0.01 0.01 -0.01 0.00 -0.01 0.00 24 1 -0.43 -0.27 -0.14 0.00 -0.13 -0.01 0.00 0.05 0.00 25 1 0.43 0.27 -0.14 0.00 -0.13 0.01 0.00 0.05 0.00 40 41 42 A' A' A" Frequencies -- 1205.4155 1227.5599 1295.5443 Red. masses -- 1.1813 1.8857 1.0993 Frc consts -- 1.0113 1.6742 1.0871 IR Inten -- 12.9391 23.6831 0.9056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 2 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.04 3 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 5 6 0.03 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.07 0.00 0.02 0.22 0.00 0.00 0.00 0.00 7 6 -0.01 0.06 0.00 0.02 0.01 0.00 0.00 0.00 0.00 8 6 -0.05 -0.01 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.02 -0.04 0.00 -0.06 -0.07 0.00 0.00 0.00 0.00 11 6 0.03 0.03 0.00 0.08 0.06 0.00 0.00 0.00 0.00 12 1 0.40 0.29 0.00 0.20 0.15 0.00 0.00 0.00 0.00 13 1 0.05 -0.43 0.00 -0.04 -0.42 0.00 0.00 0.00 0.00 14 1 -0.05 0.01 0.00 0.08 -0.03 0.00 0.00 0.00 0.00 15 1 -0.33 -0.21 0.00 -0.27 -0.27 0.00 0.00 0.00 0.00 16 1 -0.05 0.59 0.00 0.05 -0.24 0.00 0.00 0.00 0.00 17 1 0.04 0.17 0.00 -0.12 -0.55 0.00 0.00 0.00 0.00 18 1 0.01 0.11 0.00 -0.05 -0.39 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.19 -0.13 0.05 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.13 0.05 24 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 0.66 0.01 25 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.03 -0.66 0.01 43 44 45 A' A' A' Frequencies -- 1308.6020 1342.0201 1349.2975 Red. masses -- 3.4787 1.5683 2.5032 Frc consts -- 3.5098 1.6642 2.6851 IR Inten -- 86.2879 115.0330 66.6511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.01 0.04 0.00 -0.01 0.02 0.00 2 8 0.03 -0.04 0.00 0.02 -0.03 0.00 0.01 0.00 0.00 3 6 -0.02 0.15 0.00 -0.01 0.09 0.00 -0.01 0.07 0.00 4 6 0.05 -0.10 0.00 -0.13 -0.01 0.00 0.05 -0.10 0.00 5 6 -0.11 -0.14 0.00 0.11 -0.07 0.00 -0.05 -0.06 0.00 6 6 0.28 0.07 0.00 -0.03 0.04 0.00 -0.07 0.10 0.00 7 6 -0.04 0.14 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 8 6 -0.08 -0.10 0.00 0.03 0.01 0.00 0.11 0.06 0.00 9 6 0.09 -0.03 0.00 -0.01 0.00 0.00 -0.13 0.07 0.00 10 6 -0.07 0.09 0.00 0.00 -0.03 0.00 -0.01 -0.13 0.00 11 6 -0.07 -0.02 0.00 0.01 0.00 0.00 0.12 0.10 0.00 12 1 -0.36 -0.22 0.00 0.02 0.01 0.00 -0.29 -0.18 0.00 13 1 -0.04 -0.43 0.00 -0.01 0.08 0.00 -0.02 0.03 0.00 14 1 -0.14 0.08 0.00 -0.04 0.01 0.00 0.23 -0.11 0.00 15 1 0.11 0.03 0.00 -0.09 -0.08 0.00 -0.07 -0.07 0.00 16 1 -0.03 0.01 0.00 0.02 -0.08 0.00 -0.03 0.20 0.00 17 1 -0.09 0.43 0.00 0.10 -0.52 0.00 -0.02 0.74 0.00 18 1 0.11 0.33 0.00 -0.03 0.75 0.00 0.10 0.19 0.00 19 8 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 20 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 21 1 0.01 -0.01 0.00 0.02 -0.02 0.00 0.02 -0.02 0.00 22 1 0.01 0.00 0.01 0.02 0.01 0.02 0.02 -0.01 0.01 23 1 0.01 0.00 -0.01 0.02 0.01 -0.02 0.02 -0.01 -0.01 24 1 0.00 -0.16 0.00 0.01 -0.19 0.01 0.00 -0.13 0.01 25 1 0.00 -0.16 0.00 0.01 -0.19 -0.01 0.00 -0.13 -0.01 46 47 48 A' A' A' Frequencies -- 1369.0109 1399.8112 1425.8276 Red. masses -- 1.3177 1.3349 1.3816 Frc consts -- 1.4551 1.5411 1.6548 IR Inten -- 26.0941 11.5841 4.5437 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.04 -0.11 0.00 0.05 -0.09 0.00 2 8 -0.01 0.00 0.00 -0.02 -0.03 0.00 -0.02 -0.02 0.00 3 6 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 0.05 0.00 4 6 -0.03 0.06 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 5 6 0.01 0.01 0.00 0.01 -0.03 0.00 0.01 -0.02 0.00 6 6 0.08 -0.04 0.00 0.00 0.02 0.00 0.00 0.01 0.00 7 6 -0.01 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 6 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.40 -0.26 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.01 -0.32 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 14 1 0.25 -0.12 0.00 -0.03 0.01 0.00 -0.02 0.01 0.00 15 1 0.24 0.19 0.00 -0.05 -0.04 0.00 -0.03 -0.02 0.00 16 1 -0.06 0.52 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 17 1 0.00 -0.42 0.00 0.01 0.04 0.00 0.01 0.01 0.00 18 1 -0.05 -0.04 0.00 0.00 0.13 0.00 -0.01 0.06 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 20 6 0.01 0.00 0.00 0.07 -0.03 0.00 -0.07 0.12 0.00 21 1 -0.02 0.02 0.00 -0.37 0.20 0.00 0.48 -0.18 0.00 22 1 -0.01 0.01 -0.01 -0.18 0.23 -0.15 0.12 -0.45 0.09 23 1 -0.01 0.01 0.01 -0.18 0.23 0.15 0.12 -0.45 -0.09 24 1 -0.01 0.08 -0.01 -0.10 0.51 -0.07 -0.05 0.35 -0.06 25 1 -0.01 0.08 0.01 -0.10 0.51 0.07 -0.05 0.35 0.06 49 50 51 A' A" A' Frequencies -- 1485.1093 1487.7043 1498.0849 Red. masses -- 2.1885 1.0386 1.0471 Frc consts -- 2.8439 1.3544 1.3846 IR Inten -- 17.2141 7.1025 2.9243 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 -0.02 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.14 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.10 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.08 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.10 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.06 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.23 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.12 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.56 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.44 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.13 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.13 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.02 0.00 21 1 0.01 0.00 0.00 0.00 0.00 0.71 -0.27 0.12 0.00 22 1 -0.01 -0.01 0.00 0.07 0.49 0.05 0.44 0.13 0.34 23 1 -0.01 -0.01 0.00 -0.07 -0.49 0.05 0.44 0.13 -0.34 24 1 -0.03 0.02 -0.02 0.04 -0.01 0.00 -0.28 0.00 -0.21 25 1 -0.03 0.02 0.02 -0.04 0.01 0.00 -0.28 0.00 0.21 52 53 54 A' A' A' Frequencies -- 1517.3889 1532.0789 1613.7751 Red. masses -- 1.0843 2.1628 4.9512 Frc consts -- 1.4709 2.9910 7.5971 IR Inten -- 6.7951 9.2050 12.0163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 -0.08 0.00 5 6 0.00 -0.01 0.00 0.03 0.01 0.00 0.01 0.06 0.00 6 6 0.00 0.00 0.00 -0.08 -0.12 0.00 -0.23 0.10 0.00 7 6 0.00 0.01 0.00 -0.05 0.11 0.00 0.11 -0.18 0.00 8 6 0.00 0.00 0.00 0.13 0.04 0.00 -0.19 0.05 0.00 9 6 0.00 0.00 0.00 -0.05 -0.09 0.00 0.31 -0.15 0.00 10 6 0.00 0.00 0.00 -0.04 0.15 0.00 -0.15 0.14 0.00 11 6 0.00 0.00 0.00 0.12 0.01 0.00 0.19 0.01 0.00 12 1 0.00 -0.01 0.00 -0.32 -0.31 0.00 -0.19 -0.26 0.00 13 1 0.00 -0.02 0.00 0.00 -0.51 0.00 -0.14 -0.19 0.00 14 1 0.01 -0.01 0.00 -0.01 -0.13 0.00 -0.48 0.23 0.00 15 1 0.00 -0.01 0.00 -0.33 -0.29 0.00 0.03 0.23 0.00 16 1 0.00 -0.02 0.00 -0.01 -0.47 0.00 0.07 0.33 0.00 17 1 0.00 0.01 0.00 0.03 0.06 0.00 0.01 0.06 0.00 18 1 0.00 0.01 0.00 -0.01 -0.01 0.00 0.04 0.15 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.16 0.07 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.26 0.05 0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.26 0.05 -0.20 -0.01 0.00 0.01 0.00 0.00 0.00 24 1 0.46 0.17 0.37 -0.02 -0.02 -0.02 0.01 0.01 0.00 25 1 0.46 0.17 -0.37 -0.02 -0.02 0.02 0.01 0.01 0.00 55 56 57 A' A' A' Frequencies -- 1638.1325 1678.0379 1752.9548 Red. masses -- 5.2519 5.9600 10.1134 Frc consts -- 8.3036 9.8877 18.3100 IR Inten -- 10.7868 263.0104 228.1868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.02 0.00 2 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.05 -0.01 0.00 3 6 0.03 0.00 0.00 -0.16 -0.08 0.00 0.70 0.04 0.00 4 6 0.00 -0.04 0.00 -0.07 0.42 0.00 -0.10 0.13 0.00 5 6 0.01 0.07 0.00 0.10 -0.43 0.00 0.05 -0.17 0.00 6 6 -0.08 -0.19 0.00 -0.07 0.08 0.00 -0.02 0.05 0.00 7 6 0.05 0.28 0.00 0.04 0.04 0.00 0.02 -0.01 0.00 8 6 -0.17 -0.20 0.00 -0.07 -0.05 0.00 -0.01 0.00 0.00 9 6 0.07 0.12 0.00 0.05 0.01 0.00 0.01 0.00 0.00 10 6 -0.06 -0.27 0.00 -0.03 -0.03 0.00 0.00 0.01 0.00 11 6 0.19 0.23 0.00 0.07 0.02 0.00 0.01 -0.01 0.00 12 1 -0.39 -0.17 0.00 0.01 -0.03 0.00 0.04 0.01 0.00 13 1 -0.12 0.34 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 14 1 0.05 0.14 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 15 1 0.31 0.12 0.00 0.08 0.06 0.00 0.02 0.01 0.00 16 1 0.11 -0.38 0.00 0.05 -0.05 0.00 0.02 0.01 0.00 17 1 0.00 -0.08 0.00 0.17 0.55 0.00 0.09 0.22 0.00 18 1 0.02 0.06 0.00 -0.23 -0.39 0.00 -0.19 -0.34 0.00 19 8 -0.02 0.00 0.00 0.10 0.01 0.00 -0.44 -0.01 0.00 20 6 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 -0.01 0.00 0.00 0.05 -0.04 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 24 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.12 -0.03 25 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.12 0.03 58 59 60 A' A' A" Frequencies -- 3035.4429 3049.4006 3081.4398 Red. masses -- 1.0349 1.0578 1.1068 Frc consts -- 5.6179 5.7952 6.1922 IR Inten -- 21.6603 15.2650 1.9637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.08 2 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.05 21 1 0.28 0.52 0.00 0.06 0.10 0.00 0.00 0.00 -0.01 22 1 -0.32 -0.04 0.46 0.03 0.00 -0.05 -0.22 -0.02 0.30 23 1 -0.32 -0.04 -0.46 0.03 0.00 0.05 0.22 0.02 0.30 24 1 0.00 0.00 0.00 -0.39 -0.02 0.58 0.36 0.01 -0.48 25 1 0.00 0.00 0.00 -0.39 -0.02 -0.58 -0.36 -0.01 -0.48 61 62 63 A' A" A' Frequencies -- 3099.5388 3110.1719 3147.9122 Red. masses -- 1.1006 1.1054 1.0886 Frc consts -- 6.2296 6.2999 6.3556 IR Inten -- 26.5224 36.8730 0.3678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 2 8 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 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 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 0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.98 -0.04 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.07 -0.06 0.00 0.00 0.00 0.08 0.00 0.00 0.00 21 1 0.36 0.70 0.00 0.00 0.00 0.02 0.00 0.00 0.00 22 1 0.23 0.01 -0.35 0.36 0.03 -0.48 0.00 0.00 0.00 23 1 0.23 0.01 0.35 -0.36 -0.03 -0.48 0.00 0.00 0.00 24 1 0.06 0.00 -0.08 0.22 0.00 -0.29 0.00 0.00 0.00 25 1 0.06 0.00 0.08 -0.22 0.00 -0.29 0.00 0.00 0.00 64 65 66 A' A' A' Frequencies -- 3161.5292 3167.1297 3175.7255 Red. masses -- 1.0859 1.0875 1.0906 Frc consts -- 6.3947 6.4273 6.4801 IR Inten -- 3.0766 0.0064 10.5362 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 8 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 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.05 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 8 6 0.03 -0.04 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 9 6 0.02 0.03 0.00 0.01 0.02 0.00 -0.02 -0.04 0.00 10 6 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 11 6 0.01 -0.01 0.00 0.02 -0.03 0.00 0.02 -0.03 0.00 12 1 -0.09 0.13 0.00 -0.22 0.31 0.00 -0.27 0.38 0.00 13 1 0.36 0.03 0.00 0.62 0.05 0.00 0.28 0.02 0.00 14 1 -0.18 -0.39 0.00 -0.14 -0.29 0.00 0.22 0.48 0.00 15 1 -0.31 0.45 0.00 0.10 -0.14 0.00 0.24 -0.35 0.00 16 1 0.58 0.05 0.00 -0.56 -0.04 0.00 0.47 0.04 0.00 17 1 0.12 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 18 1 0.00 0.00 0.00 0.08 -0.01 0.00 0.11 -0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 0.00 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 0.00 0.00 67 68 69 A' A' A' Frequencies -- 3183.0919 3190.1651 3193.6619 Red. masses -- 1.0935 1.0957 1.0912 Frc consts -- 6.5276 6.5698 6.5574 IR Inten -- 17.6169 7.1208 12.3034 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 8 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 -0.03 0.00 0.00 0.04 -0.01 0.00 -0.07 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 8 6 0.03 -0.04 0.00 0.02 -0.03 0.00 0.01 -0.01 0.00 9 6 -0.01 -0.02 0.00 -0.02 -0.05 0.00 -0.01 -0.02 0.00 10 6 0.03 0.01 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 11 6 0.03 -0.04 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 12 1 -0.35 0.49 0.00 0.10 -0.14 0.00 0.27 -0.38 0.00 13 1 -0.36 -0.03 0.00 0.41 0.03 0.00 0.29 0.02 0.00 14 1 0.11 0.22 0.00 0.24 0.51 0.00 0.09 0.19 0.00 15 1 -0.30 0.43 0.00 -0.25 0.36 0.00 -0.08 0.11 0.00 16 1 -0.25 -0.02 0.00 -0.19 -0.02 0.00 -0.04 0.00 0.00 17 1 0.02 0.00 0.00 -0.06 0.00 0.00 0.06 -0.01 0.00 18 1 0.31 -0.05 0.00 -0.48 0.07 0.00 0.78 -0.11 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 0.00 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 0.00 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 8 and mass 15.99491 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 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 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 Molecular mass: 176.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 639.201466612.522987229.26256 X 0.17502 0.98456 0.00000 Y 0.98456 -0.17502 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13550 0.01310 0.01198 Rotational constants (GHZ): 2.82343 0.27293 0.24964 Zero-point vibrational energy 536077.6 (Joules/Mol) 128.12563 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.13 85.83 97.16 97.30 143.90 (Kelvin) 259.54 267.26 335.81 378.24 408.13 457.02 557.50 589.75 716.72 741.01 842.09 915.02 999.77 1041.35 1079.40 1128.48 1168.86 1219.99 1221.86 1288.98 1292.14 1343.70 1409.46 1424.29 1435.46 1466.77 1476.94 1507.00 1515.36 1587.82 1634.45 1694.96 1703.16 1705.86 1734.32 1766.18 1864.00 1882.78 1930.87 1941.34 1969.70 2014.01 2051.45 2136.74 2140.47 2155.41 2183.18 2204.32 2321.86 2356.90 2414.32 2522.11 4367.32 4387.40 4433.50 4459.54 4474.84 4529.14 4548.73 4556.79 4569.15 4579.75 4589.93 4594.96 Zero-point correction= 0.204181 (Hartree/Particle) Thermal correction to Energy= 0.216650 Thermal correction to Enthalpy= 0.217594 Thermal correction to Gibbs Free Energy= 0.163315 Sum of electronic and zero-point Energies= -576.821517 Sum of electronic and thermal Energies= -576.809048 Sum of electronic and thermal Enthalpies= -576.808104 Sum of electronic and thermal Free Energies= -576.862383 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 135.950 45.621 114.239 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.405 Rotational 0.889 2.981 31.791 Vibrational 134.172 39.659 41.044 Vibration 1 0.593 1.985 6.478 Vibration 2 0.597 1.974 4.469 Vibration 3 0.598 1.970 4.224 Vibration 4 0.598 1.970 4.221 Vibration 5 0.604 1.949 3.454 Vibration 6 0.629 1.866 2.324 Vibration 7 0.632 1.859 2.270 Vibration 8 0.654 1.790 1.853 Vibration 9 0.670 1.741 1.643 Vibration 10 0.682 1.704 1.511 Vibration 11 0.704 1.640 1.322 Vibration 12 0.756 1.497 1.010 Vibration 13 0.774 1.449 0.927 Vibration 14 0.854 1.254 0.663 Vibration 15 0.870 1.217 0.622 Vibration 16 0.942 1.063 0.476 Q Log10(Q) Ln(Q) Total Bot 0.759204D-75 -75.119641 -172.969367 Total V=0 0.626589D+19 18.796982 43.281652 Vib (Bot) 0.417762D-89 -89.379071 -205.802917 Vib (Bot) 1 0.957347D+01 0.981069 2.258995 Vib (Bot) 2 0.346178D+01 0.539300 1.241784 Vib (Bot) 3 0.305512D+01 0.485029 1.116819 Vib (Bot) 4 0.305074D+01 0.484406 1.115385 Vib (Bot) 5 0.205196D+01 0.312169 0.718797 Vib (Bot) 6 0.111327D+01 0.046599 0.107297 Vib (Bot) 7 0.107907D+01 0.033049 0.076098 Vib (Bot) 8 0.842617D+00 -0.074370 -0.171243 Vib (Bot) 9 0.737784D+00 -0.132071 -0.304104 Vib (Bot) 10 0.676452D+00 -0.169763 -0.390894 Vib (Bot) 11 0.592630D+00 -0.227216 -0.523185 Vib (Bot) 12 0.464159D+00 -0.333333 -0.767528 Vib (Bot) 13 0.431663D+00 -0.364855 -0.840110 Vib (Bot) 14 0.330471D+00 -0.480866 -1.107235 Vib (Bot) 15 0.314837D+00 -0.501914 -1.155700 Vib (Bot) 16 0.258976D+00 -0.586740 -1.351020 Vib (V=0) 0.344788D+05 4.537553 10.448101 Vib (V=0) 1 0.100865D+02 1.003741 2.311199 Vib (V=0) 2 0.399770D+01 0.601811 1.385720 Vib (V=0) 3 0.359577D+01 0.555791 1.279757 Vib (V=0) 4 0.359145D+01 0.555269 1.278555 Vib (V=0) 5 0.261200D+01 0.416973 0.960117 Vib (V=0) 6 0.172039D+01 0.235628 0.542553 Vib (V=0) 7 0.168928D+01 0.227702 0.524303 Vib (V=0) 8 0.147980D+01 0.170202 0.391905 Vib (V=0) 9 0.139125D+01 0.143405 0.330202 Vib (V=0) 10 0.134118D+01 0.127488 0.293551 Vib (V=0) 11 0.127538D+01 0.105639 0.243242 Vib (V=0) 12 0.118223D+01 0.072704 0.167406 Vib (V=0) 13 0.116056D+01 0.064666 0.148898 Vib (V=0) 14 0.109934D+01 0.041133 0.094712 Vib (V=0) 15 0.109087D+01 0.037771 0.086972 Vib (V=0) 16 0.106309D+01 0.026569 0.061178 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.918405D+08 7.963034 18.335564 Rotational 0.197877D+07 6.296396 14.497987 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011196 0.000000000 -0.000217924 2 8 0.000110530 0.000000000 0.000166670 3 6 -0.000299233 0.000000000 0.000053831 4 6 -0.000009839 0.000000000 -0.000097176 5 6 0.000030657 0.000000000 0.000164337 6 6 0.000021166 0.000000000 -0.000087638 7 6 -0.000080635 0.000000000 -0.000100948 8 6 0.000015450 0.000000000 0.000082872 9 6 0.000015289 0.000000000 0.000006044 10 6 -0.000019307 0.000000000 0.000050322 11 6 0.000024099 0.000000000 -0.000077555 12 1 0.000001115 0.000000000 0.000019389 13 1 -0.000005943 0.000000000 -0.000010697 14 1 -0.000005238 0.000000000 -0.000002886 15 1 0.000000646 0.000000000 -0.000015321 16 1 0.000010449 0.000000000 0.000018651 17 1 -0.000000424 0.000000000 -0.000010426 18 1 0.000009256 0.000000000 -0.000008299 19 8 0.000155686 0.000000000 -0.000055240 20 6 0.000042006 0.000000000 0.000027079 21 1 0.000018763 0.000000000 0.000028047 22 1 -0.000015454 -0.000010396 0.000001394 23 1 -0.000015454 0.000010396 0.000001394 24 1 0.000003805 -0.000002341 0.000032040 25 1 0.000003805 0.000002341 0.000032040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299233 RMS 0.000062660 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158582 RMS 0.000030210 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 --- 0.00129 0.00220 0.00269 0.00535 0.01533 Eigenvalues --- 0.01673 0.01744 0.01950 0.02025 0.02188 Eigenvalues --- 0.02292 0.02446 0.02573 0.02731 0.02779 Eigenvalues --- 0.02848 0.02956 0.04349 0.04483 0.04662 Eigenvalues --- 0.06088 0.06968 0.09418 0.10740 0.10962 Eigenvalues --- 0.11580 0.11917 0.11933 0.12385 0.12418 Eigenvalues --- 0.12774 0.12891 0.13418 0.16514 0.16890 Eigenvalues --- 0.17821 0.19411 0.19602 0.19932 0.20297 Eigenvalues --- 0.21990 0.23275 0.23890 0.26056 0.28328 Eigenvalues --- 0.30094 0.32383 0.32965 0.33086 0.33467 Eigenvalues --- 0.33508 0.34338 0.35030 0.35287 0.35365 Eigenvalues --- 0.35558 0.35654 0.35773 0.35914 0.36576 Eigenvalues --- 0.37417 0.40966 0.41697 0.43915 0.45318 Eigenvalues --- 0.45891 0.50401 0.58696 0.82627 Angle between quadratic step and forces= 43.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020958 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 9.68D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73134 0.00009 0.00000 0.00059 0.00059 2.73193 R2 2.85943 -0.00004 0.00000 -0.00020 -0.00020 2.85923 R3 2.06273 -0.00001 0.00000 -0.00008 -0.00008 2.06265 R4 2.06273 -0.00001 0.00000 -0.00008 -0.00008 2.06265 R5 2.55931 -0.00014 0.00000 -0.00055 -0.00055 2.55876 R6 2.78747 -0.00008 0.00000 -0.00021 -0.00021 2.78727 R7 2.28786 0.00016 0.00000 0.00030 0.00030 2.28816 R8 2.53041 0.00003 0.00000 0.00009 0.00009 2.53049 R9 2.04528 -0.00001 0.00000 -0.00002 -0.00002 2.04527 R10 2.76173 -0.00012 0.00000 -0.00040 -0.00040 2.76133 R11 2.05350 0.00001 0.00000 0.00002 0.00002 2.05353 R12 2.64922 -0.00005 0.00000 -0.00014 -0.00014 2.64908 R13 2.65261 -0.00002 0.00000 -0.00003 -0.00003 2.65259 R14 2.62512 0.00007 0.00000 0.00018 0.00018 2.62530 R15 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R16 2.62671 0.00000 0.00000 -0.00003 -0.00003 2.62668 R17 2.04738 0.00000 0.00000 -0.00002 -0.00002 2.04737 R18 2.63506 0.00001 0.00000 0.00005 0.00005 2.63511 R19 2.04735 0.00000 0.00000 -0.00001 -0.00001 2.04734 R20 2.61851 0.00004 0.00000 0.00008 0.00008 2.61859 R21 2.04762 0.00000 0.00000 -0.00001 -0.00001 2.04761 R22 2.04636 -0.00001 0.00000 -0.00002 -0.00002 2.04633 R23 2.06434 -0.00003 0.00000 -0.00007 -0.00007 2.06426 R24 2.06271 0.00002 0.00000 0.00004 0.00004 2.06276 R25 2.06271 0.00002 0.00000 0.00004 0.00004 2.06276 A1 1.88100 -0.00005 0.00000 -0.00033 -0.00033 1.88068 A2 1.89540 0.00000 0.00000 -0.00032 -0.00032 1.89508 A3 1.89540 0.00000 0.00000 -0.00032 -0.00032 1.89508 A4 1.95597 0.00003 0.00000 0.00032 0.00032 1.95629 A5 1.95597 0.00003 0.00000 0.00032 0.00032 1.95629 A6 1.87860 0.00000 0.00000 0.00028 0.00028 1.87888 A7 2.02394 -0.00001 0.00000 -0.00004 -0.00004 2.02391 A8 1.93114 0.00000 0.00000 0.00016 0.00016 1.93129 A9 2.15189 0.00005 0.00000 0.00018 0.00018 2.15206 A10 2.20016 -0.00005 0.00000 -0.00033 -0.00033 2.19983 A11 2.10278 0.00001 0.00000 0.00007 0.00007 2.10285 A12 2.03261 -0.00001 0.00000 -0.00001 -0.00001 2.03260 A13 2.14779 0.00000 0.00000 -0.00006 -0.00006 2.14773 A14 2.22882 0.00001 0.00000 0.00010 0.00010 2.22892 A15 2.03156 -0.00002 0.00000 -0.00020 -0.00020 2.03136 A16 2.02281 0.00000 0.00000 0.00010 0.00010 2.02291 A17 2.06963 0.00000 0.00000 0.00006 0.00006 2.06969 A18 2.15133 0.00000 0.00000 0.00001 0.00001 2.15135 A19 2.06222 0.00000 0.00000 -0.00007 -0.00007 2.06214 A20 2.11389 0.00001 0.00000 0.00007 0.00007 2.11396 A21 2.07772 0.00002 0.00000 0.00017 0.00017 2.07789 A22 2.09157 -0.00003 0.00000 -0.00024 -0.00024 2.09133 A23 2.09374 0.00000 0.00000 -0.00001 -0.00001 2.09373 A24 2.09214 -0.00001 0.00000 -0.00017 -0.00017 2.09197 A25 2.09731 0.00002 0.00000 0.00017 0.00017 2.09748 A26 2.08859 -0.00001 0.00000 -0.00005 -0.00005 2.08854 A27 2.09833 0.00001 0.00000 0.00005 0.00005 2.09839 A28 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A29 2.10052 -0.00001 0.00000 -0.00002 -0.00002 2.10050 A30 2.09305 0.00001 0.00000 0.00011 0.00011 2.09316 A31 2.08962 -0.00001 0.00000 -0.00009 -0.00009 2.08953 A32 2.10741 0.00001 0.00000 0.00008 0.00008 2.10749 A33 2.09397 0.00001 0.00000 0.00013 0.00013 2.09409 A34 2.08181 -0.00003 0.00000 -0.00020 -0.00020 2.08160 A35 1.91378 -0.00003 0.00000 -0.00012 -0.00012 1.91366 A36 1.93854 0.00002 0.00000 0.00010 0.00010 1.93864 A37 1.93854 0.00002 0.00000 0.00010 0.00010 1.93864 A38 1.88959 0.00000 0.00000 -0.00003 -0.00003 1.88956 A39 1.88959 0.00000 0.00000 -0.00003 -0.00003 1.88956 A40 1.89244 -0.00001 0.00000 -0.00003 -0.00003 1.89240 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01907 0.00000 0.00000 0.00001 0.00001 -1.01906 D3 1.01907 0.00000 0.00000 -0.00001 -0.00001 1.01906 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.05385 0.00000 0.00000 -0.00005 -0.00005 -1.05390 D6 1.05385 0.00000 0.00000 0.00005 0.00005 1.05390 D7 1.05715 0.00002 0.00000 0.00041 0.00041 1.05756 D8 -3.13829 0.00001 0.00000 0.00036 0.00036 -3.13793 D9 -1.03060 0.00002 0.00000 0.00046 0.00046 -1.03013 D10 -1.05715 -0.00002 0.00000 -0.00041 -0.00041 -1.05756 D11 1.03060 -0.00002 0.00000 -0.00046 -0.00046 1.03013 D12 3.13829 -0.00001 0.00000 -0.00036 -0.00036 3.13793 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000792 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-2.133026D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4454 -DE/DX = 0.0001 ! ! R2 R(1,20) 1.5131 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3543 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4751 -DE/DX = -0.0001 ! ! R7 R(3,19) 1.2107 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.339 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0823 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4614 -DE/DX = -0.0001 ! ! R11 R(5,17) 1.0867 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4019 -DE/DX = -0.0001 ! ! R13 R(6,11) 1.4037 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3892 -DE/DX = 0.0001 ! ! R15 R(7,16) 1.0842 -DE/DX = 0.0 ! ! R16 R(8,9) 1.39 -DE/DX = 0.0 ! ! R17 R(8,15) 1.0834 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3944 -DE/DX = 0.0 ! ! R19 R(9,14) 1.0834 -DE/DX = 0.0 ! ! R20 R(10,11) 1.3857 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0836 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0829 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0924 -DE/DX = 0.0 ! ! R24 R(20,22) 1.0915 -DE/DX = 0.0 ! ! R25 R(20,23) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,20) 107.7736 -DE/DX = 0.0 ! ! A2 A(2,1,24) 108.5984 -DE/DX = 0.0 ! ! A3 A(2,1,25) 108.5984 -DE/DX = 0.0 ! ! A4 A(20,1,24) 112.0687 -DE/DX = 0.0 ! ! A5 A(20,1,25) 112.0687 -DE/DX = 0.0 ! ! A6 A(24,1,25) 107.636 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9634 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.646 -DE/DX = 0.0 ! ! A9 A(2,3,19) 123.294 -DE/DX = 0.0001 ! ! A10 A(4,3,19) 126.0599 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.4806 -DE/DX = 0.0 ! ! A12 A(3,4,18) 116.4601 -DE/DX = 0.0 ! ! A13 A(5,4,18) 123.0593 -DE/DX = 0.0 ! ! A14 A(4,5,6) 127.7018 -DE/DX = 0.0 ! ! A15 A(4,5,17) 116.3997 -DE/DX = 0.0 ! ! A16 A(6,5,17) 115.8985 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.5813 -DE/DX = 0.0 ! ! A18 A(5,6,11) 123.2624 -DE/DX = 0.0 ! ! A19 A(7,6,11) 118.1563 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.1171 -DE/DX = 0.0 ! ! A21 A(6,7,16) 119.0447 -DE/DX = 0.0 ! ! A22 A(8,7,16) 119.8382 -DE/DX = 0.0 ! ! A23 A(7,8,9) 119.9625 -DE/DX = 0.0 ! ! A24 A(7,8,15) 119.8707 -DE/DX = 0.0 ! ! A25 A(9,8,15) 120.1668 -DE/DX = 0.0 ! ! A26 A(8,9,10) 119.6676 -DE/DX = 0.0 ! ! A27 A(8,9,14) 120.2256 -DE/DX = 0.0 ! ! A28 A(10,9,14) 120.1067 -DE/DX = 0.0 ! ! A29 A(9,10,11) 120.3507 -DE/DX = 0.0 ! ! A30 A(9,10,13) 119.9227 -DE/DX = 0.0 ! ! A31 A(11,10,13) 119.7266 -DE/DX = 0.0 ! ! A32 A(6,11,10) 120.7458 -DE/DX = 0.0 ! ! A33 A(6,11,12) 119.9756 -DE/DX = 0.0 ! ! A34 A(10,11,12) 119.2787 -DE/DX = 0.0 ! ! A35 A(1,20,21) 109.6516 -DE/DX = 0.0 ! ! A36 A(1,20,22) 111.07 -DE/DX = 0.0 ! ! A37 A(1,20,23) 111.07 -DE/DX = 0.0 ! ! A38 A(21,20,22) 108.2655 -DE/DX = 0.0 ! ! A39 A(21,20,23) 108.2655 -DE/DX = 0.0 ! ! A40 A(22,20,23) 108.4286 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(24,1,2,3) -58.3883 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) 58.3883 -DE/DX = 0.0 ! ! D4 D(2,1,20,21) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,20,22) -60.3811 -DE/DX = 0.0 ! ! D6 D(2,1,20,23) 60.3811 -DE/DX = 0.0 ! ! D7 D(24,1,20,21) 60.5701 -DE/DX = 0.0 ! ! D8 D(24,1,20,22) -179.8109 -DE/DX = 0.0 ! ! D9 D(24,1,20,23) -59.0488 -DE/DX = 0.0 ! ! D10 D(25,1,20,21) -60.5701 -DE/DX = 0.0 ! ! D11 D(25,1,20,22) 59.0488 -DE/DX = 0.0 ! ! D12 D(25,1,20,23) 179.8109 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,19) 0.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,18) 0.0 -DE/DX = 0.0 ! ! D17 D(19,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(19,3,4,18) -180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,17) 0.0 -DE/DX = 0.0 ! ! D21 D(18,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(18,4,5,17) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 0.0 -DE/DX = 0.0 ! ! D25 D(17,5,6,7) 0.0 -DE/DX = 0.0 ! ! D26 D(17,5,6,11) 180.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,16) 0.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 0.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,16) 180.0 -DE/DX = 0.0 ! ! D31 D(5,6,11,10) 180.0 -DE/DX = 0.0 ! ! D32 D(5,6,11,12) 0.0 -DE/DX = 0.0 ! ! D33 D(7,6,11,10) 0.0 -DE/DX = 0.0 ! ! D34 D(7,6,11,12) 180.0 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D36 D(6,7,8,15) -180.0 -DE/DX = 0.0 ! ! D37 D(16,7,8,9) 180.0 -DE/DX = 0.0 ! ! D38 D(16,7,8,15) 0.0 -DE/DX = 0.0 ! ! D39 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D40 D(7,8,9,14) 180.0 -DE/DX = 0.0 ! ! D41 D(15,8,9,10) 180.0 -DE/DX = 0.0 ! ! D42 D(15,8,9,14) 0.0 -DE/DX = 0.0 ! ! D43 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D44 D(8,9,10,13) 180.0 -DE/DX = 0.0 ! ! D45 D(14,9,10,11) 180.0 -DE/DX = 0.0 ! ! D46 D(14,9,10,13) 0.0 -DE/DX = 0.0 ! ! D47 D(9,10,11,6) 0.0 -DE/DX = 0.0 ! ! D48 D(9,10,11,12) 180.0 -DE/DX = 0.0 ! ! D49 D(13,10,11,6) 180.0 -DE/DX = 0.0 ! ! 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