Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124580/Gau-9704.inp" -scrdir="/scratch/webmo-13362/124580/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9705. 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; ------------------- cis-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 1.44453 B2 1.3569 B3 1.47276 B4 1.34938 B5 1.46298 B6 1.40761 B7 1.38638 B8 1.39134 B9 1.3921 B10 1.40523 B11 1.07883 B12 1.0837 B13 1.08371 B14 1.08346 B15 1.0845 B16 1.08772 B17 1.0832 B18 1.21265 B19 1.51332 B20 1.09235 B21 1.09262 B22 1.09262 B23 1.09078 B24 1.09078 A1 116.08237 A2 109.05847 A3 131.45174 A4 136.35647 A5 116.08985 A6 121.49549 A7 119.77418 A8 119.5724 A9 117.9286 A10 119.22833 A11 119.27792 A12 120.18311 A13 120.2998 A14 119.41157 A15 111.21359 A16 116.09219 A17 128.81067 A18 107.68597 A19 109.6416 A20 111.0159 A21 111.0159 A22 108.67614 A23 108.67614 D1 180. D2 180. D3 0. D4 -180. D5 -180. D6 0. D7 0. D8 0. D9 -180. D10 180. D11 -180. D12 -180. D13 -180. D14 0. D15 180. D16 0. D17 -180. D18 -180. D19 -60.39614 D20 60.39614 D21 -58.39591 D22 58.39591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4445 estimate D2E/DX2 ! ! R2 R(1,20) 1.5133 estimate D2E/DX2 ! ! R3 R(1,24) 1.0908 estimate D2E/DX2 ! ! R4 R(1,25) 1.0908 estimate D2E/DX2 ! ! R5 R(2,3) 1.3569 estimate D2E/DX2 ! ! R6 R(3,4) 1.4728 estimate D2E/DX2 ! ! R7 R(3,19) 1.2126 estimate D2E/DX2 ! ! R8 R(4,5) 1.3494 estimate D2E/DX2 ! ! R9 R(4,18) 1.0832 estimate D2E/DX2 ! ! R10 R(5,6) 1.463 estimate D2E/DX2 ! ! R11 R(5,17) 1.0877 estimate D2E/DX2 ! ! R12 R(6,7) 1.4076 estimate D2E/DX2 ! ! R13 R(6,11) 1.4052 estimate D2E/DX2 ! ! R14 R(7,8) 1.3864 estimate D2E/DX2 ! ! R15 R(7,16) 1.0845 estimate D2E/DX2 ! ! R16 R(8,9) 1.3913 estimate D2E/DX2 ! ! R17 R(8,15) 1.0835 estimate D2E/DX2 ! ! R18 R(9,10) 1.3921 estimate D2E/DX2 ! ! R19 R(9,14) 1.0837 estimate D2E/DX2 ! ! R20 R(10,11) 1.3881 estimate D2E/DX2 ! ! R21 R(10,13) 1.0837 estimate D2E/DX2 ! ! R22 R(11,12) 1.0788 estimate D2E/DX2 ! ! R23 R(20,21) 1.0923 estimate D2E/DX2 ! ! R24 R(20,22) 1.0926 estimate D2E/DX2 ! ! R25 R(20,23) 1.0926 estimate D2E/DX2 ! ! A1 A(2,1,20) 107.686 estimate D2E/DX2 ! ! A2 A(2,1,24) 108.6761 estimate D2E/DX2 ! ! A3 A(2,1,25) 108.6761 estimate D2E/DX2 ! ! A4 A(20,1,24) 112.0679 estimate D2E/DX2 ! ! A5 A(20,1,25) 112.0679 estimate D2E/DX2 ! ! A6 A(24,1,25) 107.5772 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.0824 estimate D2E/DX2 ! ! A8 A(2,3,4) 109.0585 estimate D2E/DX2 ! ! A9 A(2,3,19) 122.1309 estimate D2E/DX2 ! ! A10 A(4,3,19) 128.8107 estimate D2E/DX2 ! ! A11 A(3,4,5) 131.4517 estimate D2E/DX2 ! ! A12 A(3,4,18) 112.4561 estimate D2E/DX2 ! ! A13 A(5,4,18) 116.0922 estimate D2E/DX2 ! ! A14 A(4,5,6) 136.3565 estimate D2E/DX2 ! ! A15 A(4,5,17) 112.4299 estimate D2E/DX2 ! ! A16 A(6,5,17) 111.2136 estimate D2E/DX2 ! ! A17 A(5,6,7) 116.0899 estimate D2E/DX2 ! ! A18 A(5,6,11) 125.9815 estimate D2E/DX2 ! ! A19 A(7,6,11) 117.9286 estimate D2E/DX2 ! ! A20 A(6,7,8) 121.4955 estimate D2E/DX2 ! ! A21 A(6,7,16) 119.0929 estimate D2E/DX2 ! ! A22 A(8,7,16) 119.4116 estimate D2E/DX2 ! ! A23 A(7,8,9) 119.7742 estimate D2E/DX2 ! ! A24 A(7,8,15) 119.926 estimate D2E/DX2 ! ! A25 A(9,8,15) 120.2998 estimate D2E/DX2 ! ! A26 A(8,9,10) 119.5724 estimate D2E/DX2 ! ! A27 A(8,9,14) 120.1831 estimate D2E/DX2 ! ! A28 A(10,9,14) 120.2445 estimate D2E/DX2 ! ! A29 A(9,10,11) 120.8528 estimate D2E/DX2 ! ! A30 A(9,10,13) 119.8693 estimate D2E/DX2 ! ! A31 A(11,10,13) 119.2779 estimate D2E/DX2 ! ! A32 A(6,11,10) 120.3765 estimate D2E/DX2 ! ! A33 A(6,11,12) 119.2283 estimate D2E/DX2 ! ! A34 A(10,11,12) 120.3951 estimate D2E/DX2 ! ! A35 A(1,20,21) 109.6416 estimate D2E/DX2 ! ! A36 A(1,20,22) 111.0159 estimate D2E/DX2 ! ! A37 A(1,20,23) 111.0159 estimate D2E/DX2 ! ! A38 A(21,20,22) 108.286 estimate D2E/DX2 ! ! A39 A(21,20,23) 108.286 estimate D2E/DX2 ! ! A40 A(22,20,23) 108.5102 estimate D2E/DX2 ! ! D1 D(20,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(24,1,2,3) -58.3959 estimate D2E/DX2 ! ! D3 D(25,1,2,3) 58.3959 estimate D2E/DX2 ! ! D4 D(2,1,20,21) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,20,22) -60.3961 estimate D2E/DX2 ! ! D6 D(2,1,20,23) 60.3961 estimate D2E/DX2 ! ! D7 D(24,1,20,21) 60.5314 estimate D2E/DX2 ! ! D8 D(24,1,20,22) -179.8647 estimate D2E/DX2 ! ! D9 D(24,1,20,23) -59.0724 estimate D2E/DX2 ! ! D10 D(25,1,20,21) -60.5314 estimate D2E/DX2 ! ! D11 D(25,1,20,22) 59.0724 estimate D2E/DX2 ! ! D12 D(25,1,20,23) 179.8647 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) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,17) 180.0 estimate D2E/DX2 ! ! D21 D(18,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(18,4,5,17) 0.0 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 1.444528 3 6 0 1.218719 0.000000 2.041108 4 6 0 1.038625 0.000000 3.502815 5 6 0 1.933178 0.000000 4.513057 6 6 0 3.390962 0.000000 4.636294 7 6 0 3.901312 0.000000 5.948132 8 6 0 5.265618 0.000000 6.194537 9 6 0 6.160180 0.000000 5.128891 10 6 0 5.674574 0.000000 3.824231 11 6 0 4.309419 0.000000 3.572764 12 1 0 3.941179 0.000000 2.558721 13 1 0 6.367028 0.000000 2.990612 14 1 0 7.227979 0.000000 5.313885 15 1 0 5.630638 0.000000 7.214656 16 1 0 3.209307 0.000000 6.783158 17 1 0 1.455575 0.000000 5.490310 18 1 0 -0.005526 0.000000 3.791053 19 8 0 2.249487 0.000000 1.402334 20 6 0 -1.441799 0.000000 -0.459748 21 1 0 -1.479075 0.000000 -1.551458 22 1 0 -1.968190 -0.886796 -0.098754 23 1 0 -1.968190 0.886796 -0.098754 24 1 0 0.541521 0.880089 -0.349289 25 1 0 0.541521 -0.880089 -0.349289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444528 0.000000 3 C 2.377267 1.356902 0.000000 4 C 3.653554 2.305490 1.472760 0.000000 5 C 4.909671 3.626713 2.573128 1.349376 0.000000 6 C 5.744027 4.656822 3.384322 2.611181 1.462984 7 C 7.113403 5.958413 4.739319 3.764911 2.435773 8 C 8.130131 7.091496 5.798998 5.011272 3.732631 9 C 8.015818 7.177907 5.826872 5.373495 4.271627 10 C 6.842919 6.153355 4.799393 4.647078 3.804278 11 C 5.597833 4.806296 3.449406 3.271542 2.555518 12 H 4.698930 4.095646 2.771229 3.052234 2.802053 13 H 7.034402 6.552055 5.235136 5.352965 4.687949 14 H 8.971123 8.198512 6.842680 6.448882 5.355020 15 H 9.151795 8.062163 6.799312 5.904604 4.579285 16 H 7.504058 6.229014 5.142906 3.933511 2.604201 17 H 5.679983 4.299657 3.457325 2.030759 1.087717 18 H 3.791057 2.346531 2.135669 1.083204 2.068783 19 O 2.650798 2.249883 1.212648 2.424502 3.126764 20 C 1.513324 2.388525 3.651387 4.674869 6.009930 21 H 2.143522 3.341197 4.492730 5.646635 6.958579 22 H 2.161002 2.653658 3.939772 4.774792 6.105398 23 H 2.161002 2.653658 3.939772 4.774792 6.105398 24 H 1.090782 2.070165 2.635744 3.982508 5.133583 25 H 1.090782 2.070165 2.635744 3.982508 5.133583 6 7 8 9 10 6 C 0.000000 7 C 1.407614 0.000000 8 C 2.437716 1.386379 0.000000 9 C 2.812689 2.402839 1.391345 0.000000 10 C 2.423702 2.766842 2.405326 1.392103 0.000000 11 C 1.405226 2.410171 2.790701 2.418025 1.388123 12 H 2.149197 3.389645 3.869535 3.395547 2.146200 13 H 3.400770 3.850543 3.387955 2.148261 1.083704 14 H 3.896386 3.386588 2.150908 1.083706 2.152239 15 H 3.415275 2.143514 1.083459 2.151936 3.390710 16 H 2.154536 1.084500 2.138900 3.382935 3.851337 17 H 2.115436 2.488219 3.874580 4.718467 4.536053 18 H 3.500080 4.462776 5.793246 6.309178 5.680197 19 O 3.429499 4.836611 5.662355 5.401921 4.194855 20 C 7.023191 8.343246 9.448225 9.435198 8.306337 21 H 7.874360 9.229974 10.270898 10.148167 8.948337 22 H 7.206080 8.473623 9.629117 9.704899 8.636438 23 H 7.206080 8.473623 9.629117 9.704899 8.636438 24 H 5.809467 7.191680 8.118701 7.896476 6.673909 25 H 5.809467 7.191680 8.118701 7.896476 6.673909 11 12 13 14 15 11 C 0.000000 12 H 1.078834 0.000000 13 H 2.138377 2.463996 0.000000 14 H 3.398455 4.288820 2.477667 0.000000 15 H 3.874145 4.952979 4.287752 2.482826 0.000000 16 H 3.393653 4.287366 4.935039 4.278842 2.459479 17 H 3.438228 3.843494 5.510977 5.775099 4.517137 18 H 4.320463 4.134625 6.422628 7.392063 6.594498 19 O 2.992338 2.049159 4.413250 6.331320 6.724231 20 C 7.024077 6.171515 8.537140 10.416327 10.436275 21 H 7.730739 6.802406 9.065966 11.088090 11.286841 22 H 7.326310 6.539818 8.933446 10.707595 10.583693 23 H 7.326310 6.539818 8.933446 10.707595 10.583693 24 H 5.509456 4.559468 6.772446 8.806521 9.158981 25 H 5.509456 4.559468 6.772446 8.806521 9.158981 16 17 18 19 20 16 H 0.000000 17 H 2.178768 0.000000 18 H 4.391792 2.241046 0.000000 19 O 5.465759 4.164354 3.284975 0.000000 20 C 8.607698 6.618003 4.486890 4.134360 0.000000 21 H 9.562780 7.628805 5.542001 4.756791 1.092347 22 H 8.657574 6.614092 4.446241 4.563822 1.092617 23 H 8.657574 6.614092 4.446241 4.563822 1.092617 24 H 7.665731 5.975865 4.268049 2.599978 2.172629 25 H 7.665731 5.975865 4.268049 2.599978 2.172629 21 22 23 24 25 21 H 0.000000 22 H 1.770873 0.000000 23 H 1.770873 1.773592 0.000000 24 H 2.510494 3.079497 2.522194 0.000000 25 H 2.510494 2.522194 3.079497 1.760179 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 3.653179 1.425013 0.000000 2 8 0 2.274276 1.855464 0.000000 3 6 0 1.341636 0.869886 0.000000 4 6 0 0.000000 1.477369 0.000000 5 6 0 -1.230913 0.924496 0.000000 6 6 0 -1.782952 -0.430338 0.000000 7 6 0 -3.187271 -0.526591 0.000000 8 6 0 -3.829029 -1.755490 0.000000 9 6 0 -3.078364 -2.926961 0.000000 10 6 0 -1.688271 -2.852189 0.000000 11 6 0 -1.041428 -1.623988 0.000000 12 1 0 0.036278 -1.574650 0.000000 13 1 0 -1.098866 -3.761593 0.000000 14 1 0 -3.573145 -3.891123 0.000000 15 1 0 -4.911575 -1.799944 0.000000 16 1 0 -3.778153 0.382805 0.000000 17 1 0 -2.021449 1.671611 0.000000 18 1 0 0.036001 2.559975 0.000000 19 8 0 1.644234 -0.304401 0.000000 20 6 0 4.521678 2.664310 0.000000 21 1 0 5.574900 2.374577 0.000000 22 1 0 4.333943 3.274359 -0.886796 23 1 0 4.333943 3.274359 0.886796 24 1 0 3.825232 0.804009 0.880089 25 1 0 3.825232 0.804009 -0.880089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8134620 0.3139472 0.2834281 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 716.5993170378 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= 1.53D-06 NBF= 299 124 NBsUse= 422 1.00D-06 EigRej= 8.30D-07 NBFU= 298 124 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') (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) = -577.017755361 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0041 ********************************************************************** 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 -- -19.16658 -19.11020 -10.30229 -10.22845 -10.20383 Alpha occ. eigenvalues -- -10.19340 -10.18718 -10.18408 -10.18291 -10.18027 Alpha occ. eigenvalues -- -10.17731 -10.17263 -10.17061 -1.10644 -1.01971 Alpha occ. eigenvalues -- -0.87072 -0.81349 -0.78307 -0.75570 -0.74731 Alpha occ. eigenvalues -- -0.67785 -0.63133 -0.61405 -0.59355 -0.55645 Alpha occ. eigenvalues -- -0.53411 -0.50322 -0.49703 -0.48078 -0.47107 Alpha occ. eigenvalues -- -0.45429 -0.43345 -0.43015 -0.42179 -0.41739 Alpha occ. eigenvalues -- -0.40012 -0.38949 -0.38635 -0.36906 -0.36105 Alpha occ. eigenvalues -- -0.35952 -0.34634 -0.31437 -0.30854 -0.27921 Alpha occ. eigenvalues -- -0.26309 -0.24395 Alpha virt. eigenvalues -- -0.07599 -0.01899 -0.00021 0.00088 0.00768 Alpha virt. eigenvalues -- 0.01392 0.02682 0.03138 0.03953 0.04143 Alpha virt. eigenvalues -- 0.04622 0.05520 0.05575 0.06507 0.07126 Alpha virt. eigenvalues -- 0.07216 0.07584 0.08096 0.08250 0.09381 Alpha virt. eigenvalues -- 0.10048 0.10053 0.10227 0.11662 0.12352 Alpha virt. eigenvalues -- 0.12374 0.13296 0.13841 0.14094 0.14202 Alpha virt. eigenvalues -- 0.14845 0.15707 0.15886 0.16365 0.16698 Alpha virt. eigenvalues -- 0.17148 0.17774 0.17886 0.18670 0.19317 Alpha virt. eigenvalues -- 0.19634 0.20010 0.20549 0.20606 0.20903 Alpha virt. eigenvalues -- 0.21304 0.21450 0.22100 0.22766 0.23026 Alpha virt. eigenvalues -- 0.23331 0.23759 0.24109 0.25203 0.25644 Alpha virt. eigenvalues -- 0.25976 0.26795 0.27581 0.27955 0.28394 Alpha virt. eigenvalues -- 0.28698 0.29471 0.30221 0.30688 0.31275 Alpha virt. eigenvalues -- 0.31378 0.32376 0.33048 0.33428 0.34842 Alpha virt. eigenvalues -- 0.35716 0.36508 0.37290 0.38561 0.39612 Alpha virt. eigenvalues -- 0.40166 0.40881 0.43684 0.45640 0.46510 Alpha virt. eigenvalues -- 0.47395 0.48319 0.48653 0.49433 0.51132 Alpha virt. eigenvalues -- 0.51192 0.51447 0.51921 0.52544 0.53150 Alpha virt. eigenvalues -- 0.53174 0.54465 0.54520 0.55120 0.55224 Alpha virt. eigenvalues -- 0.55943 0.57246 0.57396 0.57630 0.59661 Alpha virt. eigenvalues -- 0.60051 0.60759 0.61451 0.62336 0.62370 Alpha virt. eigenvalues -- 0.63109 0.63987 0.64021 0.64965 0.66359 Alpha virt. eigenvalues -- 0.66621 0.67516 0.68013 0.68955 0.69215 Alpha virt. eigenvalues -- 0.69944 0.71134 0.71607 0.72229 0.73199 Alpha virt. eigenvalues -- 0.75050 0.75112 0.76860 0.78334 0.78971 Alpha virt. eigenvalues -- 0.79216 0.79703 0.80257 0.81368 0.81942 Alpha virt. eigenvalues -- 0.83217 0.83285 0.83576 0.85001 0.86609 Alpha virt. eigenvalues -- 0.86672 0.87671 0.88228 0.90129 0.90377 Alpha virt. eigenvalues -- 0.91589 0.92757 0.93043 0.94591 0.96334 Alpha virt. eigenvalues -- 0.99501 1.00509 1.02232 1.03946 1.05373 Alpha virt. eigenvalues -- 1.07278 1.08281 1.10556 1.11418 1.11457 Alpha virt. eigenvalues -- 1.13315 1.14524 1.15328 1.15484 1.17358 Alpha virt. eigenvalues -- 1.17504 1.19078 1.20283 1.20941 1.21969 Alpha virt. eigenvalues -- 1.22423 1.23848 1.23854 1.25194 1.26236 Alpha virt. eigenvalues -- 1.27756 1.29832 1.32427 1.32467 1.33790 Alpha virt. eigenvalues -- 1.34255 1.36447 1.37553 1.39861 1.40886 Alpha virt. eigenvalues -- 1.44172 1.44216 1.45028 1.47478 1.48486 Alpha virt. eigenvalues -- 1.50593 1.53493 1.54523 1.55649 1.56802 Alpha virt. eigenvalues -- 1.59121 1.59260 1.60073 1.60726 1.62929 Alpha virt. eigenvalues -- 1.64516 1.67443 1.69343 1.70629 1.71482 Alpha virt. eigenvalues -- 1.72763 1.75811 1.75907 1.77646 1.78720 Alpha virt. eigenvalues -- 1.81768 1.84147 1.85627 1.88790 1.90101 Alpha virt. eigenvalues -- 1.92142 1.93853 1.98475 2.00200 2.02109 Alpha virt. eigenvalues -- 2.04683 2.09626 2.13312 2.13462 2.18185 Alpha virt. eigenvalues -- 2.18697 2.20233 2.21377 2.22740 2.23893 Alpha virt. eigenvalues -- 2.25724 2.30020 2.31026 2.33811 2.35490 Alpha virt. eigenvalues -- 2.36861 2.38519 2.39486 2.46317 2.48695 Alpha virt. eigenvalues -- 2.48975 2.56608 2.58299 2.61492 2.63692 Alpha virt. eigenvalues -- 2.64595 2.66238 2.66822 2.68858 2.69955 Alpha virt. eigenvalues -- 2.70977 2.72218 2.73107 2.73397 2.75242 Alpha virt. eigenvalues -- 2.75557 2.76678 2.79929 2.81015 2.82512 Alpha virt. eigenvalues -- 2.83707 2.84323 2.86276 2.87073 2.90256 Alpha virt. eigenvalues -- 2.91770 2.92685 2.95663 2.97030 2.98332 Alpha virt. eigenvalues -- 3.05994 3.06937 3.10064 3.12713 3.12744 Alpha virt. eigenvalues -- 3.13643 3.16213 3.19193 3.19914 3.20436 Alpha virt. eigenvalues -- 3.22812 3.23922 3.26449 3.28227 3.28952 Alpha virt. eigenvalues -- 3.29494 3.30740 3.31347 3.32873 3.33874 Alpha virt. eigenvalues -- 3.34960 3.35788 3.36931 3.39141 3.39522 Alpha virt. eigenvalues -- 3.41079 3.42761 3.43034 3.44601 3.47378 Alpha virt. eigenvalues -- 3.48609 3.49675 3.50714 3.53321 3.54400 Alpha virt. eigenvalues -- 3.55699 3.57044 3.58215 3.58908 3.59240 Alpha virt. eigenvalues -- 3.60135 3.60526 3.62392 3.63088 3.64113 Alpha virt. eigenvalues -- 3.66515 3.69162 3.69196 3.73376 3.74136 Alpha virt. eigenvalues -- 3.75200 3.76346 3.76376 3.77082 3.81270 Alpha virt. eigenvalues -- 3.82878 3.85996 3.88053 3.89140 3.93544 Alpha virt. eigenvalues -- 3.94945 3.96284 3.97397 4.01708 4.07158 Alpha virt. eigenvalues -- 4.10278 4.12031 4.14452 4.20378 4.22517 Alpha virt. eigenvalues -- 4.22625 4.25005 4.44222 4.50406 4.54085 Alpha virt. eigenvalues -- 4.57962 4.66227 4.77180 4.82206 5.01054 Alpha virt. eigenvalues -- 5.05257 5.07307 5.29488 5.36465 5.44681 Alpha virt. eigenvalues -- 5.82320 6.12901 6.77767 6.94691 6.95052 Alpha virt. eigenvalues -- 7.00474 7.06760 7.12366 7.24767 7.27191 Alpha virt. eigenvalues -- 7.47479 7.51406 23.68518 23.86712 23.92781 Alpha virt. eigenvalues -- 23.99450 24.01830 24.04670 24.08406 24.11679 Alpha virt. eigenvalues -- 24.15077 24.18129 24.26672 50.01645 50.04233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215398 0.109545 -0.039731 -0.154648 -0.030010 -0.015453 2 O 0.109545 8.365967 0.139446 -0.035055 -0.000636 0.013979 3 C -0.039731 0.139446 6.060027 -0.108657 0.103246 -0.955902 4 C -0.154648 -0.035055 -0.108657 5.897405 0.429143 0.017201 5 C -0.030010 -0.000636 0.103246 0.429143 7.844387 -1.948652 6 C -0.015453 0.013979 -0.955902 0.017201 -1.948652 8.411840 7 C -0.002922 -0.004355 -0.107665 -0.564465 0.210210 -0.703544 8 C -0.000763 -0.000413 0.010253 0.086795 -0.111139 0.045684 9 C 0.000132 -0.000264 -0.022258 -0.060757 -0.272770 -0.555827 10 C 0.001141 -0.000465 0.085132 0.274974 0.956744 0.093841 11 C -0.011196 -0.001937 0.053479 0.017775 -1.243269 0.490055 12 H -0.000848 0.000715 -0.008970 -0.006833 -0.011694 -0.004507 13 H 0.000002 -0.000001 0.000655 0.000978 0.000861 0.034661 14 H 0.000001 0.000000 0.000106 -0.000038 0.002492 0.002884 15 H 0.000000 0.000000 -0.000181 -0.000449 -0.001555 0.019955 16 H 0.000010 0.000009 0.000344 -0.000632 0.019632 -0.112099 17 H -0.000123 -0.000967 0.020721 -0.026321 0.457150 -0.177999 18 H 0.005727 0.010880 -0.051534 0.402048 -0.053830 0.020396 19 O -0.062309 -0.072354 0.318854 0.094934 0.044245 -0.049577 20 C 0.048050 -0.045958 0.112537 -0.039696 0.000619 -0.008631 21 H -0.058746 0.011458 0.004758 0.001267 0.000168 0.000192 22 H -0.026873 -0.001012 -0.008784 0.002117 -0.000083 0.000146 23 H -0.026873 -0.001012 -0.008784 0.002117 -0.000083 0.000146 24 H 0.436624 -0.034895 -0.029079 0.018960 -0.000913 0.002677 25 H 0.436624 -0.034895 -0.029079 0.018960 -0.000913 0.002677 7 8 9 10 11 12 1 C -0.002922 -0.000763 0.000132 0.001141 -0.011196 -0.000848 2 O -0.004355 -0.000413 -0.000264 -0.000465 -0.001937 0.000715 3 C -0.107665 0.010253 -0.022258 0.085132 0.053479 -0.008970 4 C -0.564465 0.086795 -0.060757 0.274974 0.017775 -0.006833 5 C 0.210210 -0.111139 -0.272770 0.956744 -1.243269 -0.011694 6 C -0.703544 0.045684 -0.555827 0.093841 0.490055 -0.004507 7 C 7.538022 0.047005 0.518093 -1.583512 0.347241 0.039401 8 C 0.047005 5.510788 0.279950 0.433994 -0.415822 -0.010728 9 C 0.518093 0.279950 5.505691 -0.723848 1.103218 0.022434 10 C -1.583512 0.433994 -0.723848 9.934787 -3.541484 -0.148836 11 C 0.347241 -0.415822 1.103218 -3.541484 9.477757 0.453141 12 H 0.039401 -0.010728 0.022434 -0.148836 0.453141 0.508552 13 H -0.011213 0.029074 -0.086761 0.482911 -0.113499 -0.004412 14 H 0.019432 -0.071547 0.424866 -0.048224 0.005646 -0.000327 15 H -0.022394 0.393439 -0.062796 0.015325 -0.003668 0.000102 16 H 0.434298 -0.027806 0.021232 -0.001585 -0.008055 -0.000421 17 H 0.060062 0.019571 0.000899 -0.008019 -0.034527 -0.000132 18 H 0.005036 -0.000313 -0.000004 0.002415 -0.002463 -0.000255 19 O -0.022150 -0.000221 -0.009376 0.113883 -0.127712 0.007881 20 C -0.001182 -0.000040 0.000044 0.001682 0.008866 -0.000297 21 H 0.000009 0.000000 0.000000 -0.000025 -0.000145 0.000000 22 H -0.000019 0.000000 0.000001 0.000004 0.000053 0.000000 23 H -0.000019 0.000000 0.000001 0.000004 0.000053 0.000000 24 H -0.000217 -0.000023 0.000077 -0.000282 0.000226 -0.000089 25 H -0.000217 -0.000023 0.000077 -0.000282 0.000226 -0.000089 13 14 15 16 17 18 1 C 0.000002 0.000001 0.000000 0.000010 -0.000123 0.005727 2 O -0.000001 0.000000 0.000000 0.000009 -0.000967 0.010880 3 C 0.000655 0.000106 -0.000181 0.000344 0.020721 -0.051534 4 C 0.000978 -0.000038 -0.000449 -0.000632 -0.026321 0.402048 5 C 0.000861 0.002492 -0.001555 0.019632 0.457150 -0.053830 6 C 0.034661 0.002884 0.019955 -0.112099 -0.177999 0.020396 7 C -0.011213 0.019432 -0.022394 0.434298 0.060062 0.005036 8 C 0.029074 -0.071547 0.393439 -0.027806 0.019571 -0.000313 9 C -0.086761 0.424866 -0.062796 0.021232 0.000899 -0.000004 10 C 0.482911 -0.048224 0.015325 -0.001585 -0.008019 0.002415 11 C -0.113499 0.005646 -0.003668 -0.008055 -0.034527 -0.002463 12 H -0.004412 -0.000327 0.000102 -0.000421 -0.000132 -0.000255 13 H 0.584373 -0.005602 -0.000427 0.000099 0.000031 -0.000001 14 H -0.005602 0.588888 -0.005600 -0.000411 -0.000004 0.000000 15 H -0.000427 -0.005600 0.589849 -0.006507 -0.000088 -0.000001 16 H 0.000099 -0.000411 -0.006507 0.587527 0.008386 -0.000117 17 H 0.000031 -0.000004 -0.000088 0.008386 0.608796 -0.015371 18 H -0.000001 0.000000 -0.000001 -0.000117 -0.015371 0.576118 19 O -0.000089 0.000008 -0.000002 0.000046 -0.000245 0.004510 20 C -0.000001 0.000000 0.000000 -0.000002 -0.000001 -0.003123 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 24 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000019 25 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000019 19 20 21 22 23 24 1 C -0.062309 0.048050 -0.058746 -0.026873 -0.026873 0.436624 2 O -0.072354 -0.045958 0.011458 -0.001012 -0.001012 -0.034895 3 C 0.318854 0.112537 0.004758 -0.008784 -0.008784 -0.029079 4 C 0.094934 -0.039696 0.001267 0.002117 0.002117 0.018960 5 C 0.044245 0.000619 0.000168 -0.000083 -0.000083 -0.000913 6 C -0.049577 -0.008631 0.000192 0.000146 0.000146 0.002677 7 C -0.022150 -0.001182 0.000009 -0.000019 -0.000019 -0.000217 8 C -0.000221 -0.000040 0.000000 0.000000 0.000000 -0.000023 9 C -0.009376 0.000044 0.000000 0.000001 0.000001 0.000077 10 C 0.113883 0.001682 -0.000025 0.000004 0.000004 -0.000282 11 C -0.127712 0.008866 -0.000145 0.000053 0.000053 0.000226 12 H 0.007881 -0.000297 0.000000 0.000000 0.000000 -0.000089 13 H -0.000089 -0.000001 0.000000 0.000000 0.000000 0.000000 14 H 0.000008 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 0.000046 -0.000002 0.000000 0.000000 0.000000 0.000000 17 H -0.000245 -0.000001 0.000000 0.000000 0.000000 -0.000001 18 H 0.004510 -0.003123 -0.000003 0.000006 0.000006 0.000019 19 O 8.242035 0.008011 0.000426 -0.000339 -0.000339 -0.004446 20 C 0.008011 5.250458 0.418673 0.412680 0.412680 -0.038165 21 H 0.000426 0.418673 0.555782 -0.027248 -0.027248 -0.003242 22 H -0.000339 0.412680 -0.027248 0.558009 -0.032085 0.006934 23 H -0.000339 0.412680 -0.027248 -0.032085 0.558009 -0.007596 24 H -0.004446 -0.038165 -0.003242 0.006934 -0.007596 0.568334 25 H -0.004446 -0.038165 -0.003242 -0.007596 0.006934 -0.043346 25 1 C 0.436624 2 O -0.034895 3 C -0.029079 4 C 0.018960 5 C -0.000913 6 C 0.002677 7 C -0.000217 8 C -0.000023 9 C 0.000077 10 C -0.000282 11 C 0.000226 12 H -0.000089 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H -0.000001 18 H 0.000019 19 O -0.004446 20 C -0.038165 21 H -0.003242 22 H -0.007596 23 H 0.006934 24 H -0.043346 25 H 0.568334 Mulliken charges: 1 1 C 0.177239 2 O -0.417783 3 C 0.461065 4 C -0.267126 5 C -0.393352 6 C 1.375857 7 C -0.194932 8 C -0.217714 9 C -0.082056 10 C -0.340273 11 C -0.453958 12 H 0.166213 13 H 0.088360 14 H 0.087430 15 H 0.084998 16 H 0.086052 17 H 0.088180 18 H 0.099835 19 O -0.481227 20 C -0.499043 21 H 0.127166 22 H 0.124089 23 H 0.124089 24 H 0.128445 25 H 0.128445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.434129 2 O -0.417783 3 C 0.461065 4 C -0.167291 5 C -0.305173 6 C 1.375857 7 C -0.108879 8 C -0.132716 9 C 0.005374 10 C -0.251913 11 C -0.287745 19 O -0.481227 20 C -0.123698 Electronic spatial extent (au): = 3758.1012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3797 Y= 0.9292 Z= 0.0000 Tot= 1.0038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.6188 YY= -71.5971 ZZ= -80.8327 XY= 4.5196 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.0641 YY= 0.0857 ZZ= -9.1498 XY= 4.5196 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.0404 YYY= -12.7001 ZZZ= 0.0000 XYY= -5.4345 XXY= 13.4549 XXZ= 0.0000 XZZ= 20.2861 YZZ= 9.2852 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3075.1189 YYYY= -1531.1329 ZZZZ= -104.6709 XXXY= -742.5133 XXXZ= 0.0000 YYYX= -819.7519 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -781.5932 XXZZ= -619.4078 YYZZ= -307.9102 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -301.8411 N-N= 7.165993170378D+02 E-N=-2.777905727927D+03 KE= 5.746441547457D+02 Symmetry A' KE= 5.536370387987D+02 Symmetry A" KE= 2.100711594702D+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 -0.000279271 0.000000000 0.000167225 2 8 0.000002815 0.000000000 -0.000089936 3 6 0.000020657 0.000000000 0.000013223 4 6 0.000055508 0.000000000 0.000015784 5 6 -0.000057843 0.000000000 0.000069764 6 6 0.000131981 0.000000000 0.000020495 7 6 -0.000055136 0.000000000 -0.000079585 8 6 0.000019471 0.000000000 0.000042742 9 6 -0.000043268 0.000000000 -0.000029845 10 6 0.000066265 0.000000000 0.000015476 11 6 -0.000076832 0.000000000 -0.000008449 12 1 0.000089319 0.000000000 -0.000020371 13 1 0.000000690 0.000000000 -0.000001867 14 1 -0.000005340 0.000000000 0.000002435 15 1 -0.000005343 0.000000000 0.000004366 16 1 -0.000010329 0.000000000 -0.000000636 17 1 -0.000006564 0.000000000 0.000015362 18 1 0.000000648 0.000000000 -0.000012731 19 8 -0.000147265 0.000000000 -0.000006479 20 6 -0.000614288 0.000000000 0.000431647 21 1 -0.000009278 0.000000000 0.000004883 22 1 0.000279774 0.000677017 -0.000206753 23 1 0.000279774 -0.000677017 -0.000206753 24 1 0.000181928 0.000493617 -0.000069997 25 1 0.000181928 -0.000493617 -0.000069997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677017 RMS 0.000182047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000752792 RMS 0.000133582 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00590 0.01103 0.01126 0.01256 0.01464 Eigenvalues --- 0.01779 0.01966 0.02013 0.02033 0.02117 Eigenvalues --- 0.02139 0.02191 0.02198 0.02216 0.02223 Eigenvalues --- 0.02239 0.02262 0.02758 0.05355 0.05669 Eigenvalues --- 0.05674 0.05834 0.11291 0.13610 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21924 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.23465 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.31019 Eigenvalues --- 0.34512 0.34512 0.34543 0.34722 0.34722 Eigenvalues --- 0.35078 0.35412 0.35456 0.35550 0.35551 Eigenvalues --- 0.35580 0.35610 0.36136 0.36593 0.38971 Eigenvalues --- 0.41517 0.42218 0.45449 0.46094 0.47201 Eigenvalues --- 0.47816 0.53579 0.55154 0.98716 RFO step: Lambda=-6.90302409D-06 EMin= 5.89690522D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00290785 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.89D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72976 -0.00005 0.00000 -0.00012 -0.00012 2.72964 R2 2.85977 0.00005 0.00000 0.00017 0.00017 2.85994 R3 2.06128 0.00051 0.00000 0.00147 0.00147 2.06275 R4 2.06128 0.00051 0.00000 0.00147 0.00147 2.06275 R5 2.56417 0.00000 0.00000 -0.00001 -0.00001 2.56416 R6 2.78311 0.00002 0.00000 0.00006 0.00006 2.78318 R7 2.29157 -0.00012 0.00000 -0.00012 -0.00012 2.29145 R8 2.54995 0.00005 0.00000 0.00010 0.00010 2.55005 R9 2.04696 0.00000 0.00000 -0.00001 -0.00001 2.04695 R10 2.76464 0.00011 0.00000 0.00029 0.00029 2.76493 R11 2.05549 0.00002 0.00000 0.00005 0.00005 2.05553 R12 2.66000 -0.00007 0.00000 -0.00017 -0.00017 2.65983 R13 2.65549 0.00006 0.00000 0.00015 0.00015 2.65564 R14 2.61988 -0.00001 0.00000 -0.00004 -0.00004 2.61984 R15 2.04941 0.00001 0.00000 0.00002 0.00002 2.04943 R16 2.62926 -0.00001 0.00000 -0.00003 -0.00003 2.62923 R17 2.04744 0.00000 0.00000 0.00001 0.00001 2.04745 R18 2.63069 -0.00002 0.00000 -0.00003 -0.00003 2.63066 R19 2.04791 0.00000 0.00000 -0.00001 -0.00001 2.04789 R20 2.62317 0.00005 0.00000 0.00012 0.00012 2.62329 R21 2.04790 0.00000 0.00000 0.00000 0.00000 2.04791 R22 2.03870 -0.00001 0.00000 -0.00003 -0.00003 2.03867 R23 2.06424 0.00000 0.00000 -0.00001 -0.00001 2.06422 R24 2.06475 -0.00075 0.00000 -0.00218 -0.00218 2.06257 R25 2.06475 -0.00075 0.00000 -0.00218 -0.00218 2.06257 A1 1.87947 -0.00001 0.00000 -0.00037 -0.00037 1.87910 A2 1.89676 -0.00003 0.00000 -0.00054 -0.00054 1.89622 A3 1.89676 -0.00003 0.00000 -0.00054 -0.00054 1.89622 A4 1.95595 -0.00001 0.00000 0.00000 0.00000 1.95595 A5 1.95595 -0.00001 0.00000 0.00000 0.00000 1.95595 A6 1.87758 0.00009 0.00000 0.00140 0.00140 1.87897 A7 2.02602 -0.00005 0.00000 -0.00022 -0.00022 2.02580 A8 1.90343 0.00006 0.00000 0.00022 0.00022 1.90365 A9 2.13159 -0.00012 0.00000 -0.00049 -0.00049 2.13109 A10 2.24817 0.00007 0.00000 0.00027 0.00027 2.24844 A11 2.29427 0.00019 0.00000 0.00088 0.00088 2.29515 A12 1.96273 -0.00011 0.00000 -0.00052 -0.00052 1.96221 A13 2.02619 -0.00008 0.00000 -0.00036 -0.00036 2.02583 A14 2.37987 0.00021 0.00000 0.00094 0.00094 2.38081 A15 1.96227 -0.00010 0.00000 -0.00047 -0.00047 1.96181 A16 1.94104 -0.00010 0.00000 -0.00048 -0.00048 1.94057 A17 2.02615 -0.00024 0.00000 -0.00097 -0.00097 2.02518 A18 2.19879 0.00024 0.00000 0.00096 0.00096 2.19975 A19 2.05824 0.00000 0.00000 0.00001 0.00001 2.05826 A20 2.12050 0.00005 0.00000 0.00018 0.00018 2.12068 A21 2.07856 -0.00003 0.00000 -0.00014 -0.00014 2.07842 A22 2.08413 -0.00001 0.00000 -0.00004 -0.00004 2.08409 A23 2.09045 -0.00003 0.00000 -0.00017 -0.00017 2.09029 A24 2.09310 0.00001 0.00000 0.00004 0.00004 2.09314 A25 2.09963 0.00002 0.00000 0.00013 0.00013 2.09976 A26 2.08693 0.00002 0.00000 0.00010 0.00010 2.08703 A27 2.09759 -0.00002 0.00000 -0.00007 -0.00007 2.09752 A28 2.09866 -0.00001 0.00000 -0.00003 -0.00003 2.09864 A29 2.10928 0.00000 0.00000 0.00004 0.00004 2.10932 A30 2.09211 0.00000 0.00000 -0.00002 -0.00002 2.09210 A31 2.08179 0.00000 0.00000 -0.00002 -0.00002 2.08177 A32 2.10097 -0.00004 0.00000 -0.00017 -0.00017 2.10080 A33 2.08093 0.00011 0.00000 0.00066 0.00066 2.08159 A34 2.10129 -0.00007 0.00000 -0.00050 -0.00050 2.10080 A35 1.91361 0.00000 0.00000 0.00023 0.00023 1.91384 A36 1.93759 0.00007 0.00000 0.00035 0.00035 1.93794 A37 1.93759 0.00007 0.00000 0.00035 0.00035 1.93794 A38 1.88995 -0.00002 0.00000 0.00011 0.00011 1.89006 A39 1.88995 -0.00002 0.00000 0.00011 0.00011 1.89006 A40 1.89386 -0.00012 0.00000 -0.00117 -0.00117 1.89269 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01920 -0.00004 0.00000 -0.00054 -0.00054 -1.01974 D3 1.01920 0.00004 0.00000 0.00054 0.00054 1.01974 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.05411 0.00003 0.00000 0.00051 0.00051 -1.05360 D6 1.05411 -0.00003 0.00000 -0.00051 -0.00051 1.05360 D7 1.05647 0.00005 0.00000 0.00090 0.00090 1.05737 D8 -3.13923 0.00008 0.00000 0.00141 0.00141 -3.13782 D9 -1.03101 0.00002 0.00000 0.00039 0.00039 -1.03062 D10 -1.05647 -0.00005 0.00000 -0.00090 -0.00090 -1.05737 D11 1.03101 -0.00002 0.00000 -0.00039 -0.00039 1.03062 D12 3.13923 -0.00008 0.00000 -0.00141 -0.00141 3.13782 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000753 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.010907 0.001800 NO RMS Displacement 0.002907 0.001200 NO Predicted change in Energy=-3.451532D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002180 0.000000 -0.000902 2 8 0 -0.001037 0.000000 1.443560 3 6 0 1.218280 0.000000 2.038906 4 6 0 1.039985 0.000000 3.500867 5 6 0 1.934929 0.000000 4.510832 6 6 0 3.392791 0.000000 4.634940 7 6 0 3.901059 0.000000 5.947490 8 6 0 5.264914 0.000000 6.196269 9 6 0 6.161142 0.000000 5.132044 10 6 0 5.677726 0.000000 3.826591 11 6 0 4.312944 0.000000 3.572774 12 1 0 3.946951 0.000000 2.557936 13 1 0 6.371589 0.000000 2.994142 14 1 0 7.228628 0.000000 5.318796 15 1 0 5.628198 0.000000 7.217011 16 1 0 3.207623 0.000000 6.781341 17 1 0 1.457203 0.000000 5.488053 18 1 0 -0.003954 0.000000 3.789849 19 8 0 2.248032 0.000000 1.398618 20 6 0 -1.444599 0.000000 -0.459001 21 1 0 -1.483400 0.000000 -1.550652 22 1 0 -1.970466 -0.885486 -0.097519 23 1 0 -1.970466 0.885486 -0.097519 24 1 0 0.539076 0.881168 -0.350314 25 1 0 0.539076 -0.881168 -0.350314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444462 0.000000 3 C 2.377044 1.356898 0.000000 4 C 3.653559 2.305697 1.472793 0.000000 5 C 4.910004 3.627137 2.573715 1.349427 0.000000 6 C 5.746030 4.658645 3.386428 2.611861 1.463136 7 C 7.114677 5.959172 4.740710 3.764533 2.435088 8 C 8.133093 7.093552 5.801630 5.011509 3.732224 9 C 8.020828 7.181738 5.830900 5.374662 4.271625 10 C 6.849164 6.158505 4.804423 4.649165 3.804828 11 C 5.602808 4.810819 3.453939 3.273749 2.556347 12 H 4.705666 4.102248 2.777595 3.056071 2.803932 13 H 7.042388 6.558557 5.241094 5.355630 4.688743 14 H 8.976846 8.202774 6.847040 6.450129 5.355003 15 H 9.154203 8.063561 6.801481 5.904357 4.578607 16 H 7.503443 6.227953 5.142779 3.931941 2.602875 17 H 5.679650 4.299348 3.457413 2.030512 1.087742 18 H 3.790751 2.346291 2.135336 1.083198 2.068594 19 O 2.649927 2.249518 1.212583 2.424629 3.127924 20 C 1.513416 2.388224 3.651091 4.674796 6.010029 21 H 2.143767 3.341064 4.492661 5.646708 6.958920 22 H 2.160456 2.652860 3.939099 4.774441 6.105170 23 H 2.160456 2.652860 3.939099 4.774441 6.105170 24 H 1.091561 2.070306 2.635554 3.982331 5.133771 25 H 1.091561 2.070306 2.635554 3.982331 5.133771 6 7 8 9 10 6 C 0.000000 7 C 1.407524 0.000000 8 C 2.437743 1.386360 0.000000 9 C 2.812628 2.402692 1.391329 0.000000 10 C 2.423707 2.766723 2.405366 1.392084 0.000000 11 C 1.405303 2.410171 2.790873 2.418090 1.388184 12 H 2.149660 3.389864 3.869689 3.395390 2.145942 13 H 3.400802 3.850427 3.387971 2.148236 1.083706 14 H 3.896319 3.386439 2.150844 1.083698 2.152201 15 H 3.415280 2.143524 1.083462 2.152002 3.390781 16 H 2.154373 1.084510 2.138869 3.382818 3.851228 17 H 2.115255 2.486667 3.873013 4.717392 4.535777 18 H 3.500294 4.461450 5.792394 6.309508 5.681799 19 O 3.432820 4.839910 5.667365 5.408410 4.202125 20 C 7.024855 8.343811 9.450407 9.439655 8.312269 21 H 7.876471 9.231171 10.273973 10.153692 8.955248 22 H 7.207273 8.473549 9.630503 9.708526 8.641619 23 H 7.207273 8.473549 9.630503 9.708526 8.641619 24 H 5.811446 7.193172 8.122053 7.901920 6.680473 25 H 5.811446 7.193172 8.122053 7.901920 6.680473 11 12 13 14 15 11 C 0.000000 12 H 1.078818 0.000000 13 H 2.138419 2.463564 0.000000 14 H 3.398500 4.288560 2.477606 0.000000 15 H 3.874320 4.953137 4.287803 2.482860 0.000000 16 H 3.393617 4.287628 4.934933 4.278729 2.459470 17 H 3.438539 3.845053 5.510970 5.773906 4.515141 18 H 4.322352 4.138509 6.425006 7.392423 6.592918 19 O 2.998469 2.056780 4.421472 6.338306 6.728983 20 C 7.028834 6.178246 8.544998 10.421507 10.437702 21 H 7.736091 6.809494 9.075021 11.094536 11.289231 22 H 7.330511 6.546095 8.940489 10.711857 10.584240 23 H 7.330511 6.546095 8.940489 10.711857 10.584240 24 H 5.514450 4.565960 6.780859 8.812796 9.161879 25 H 5.514450 4.565960 6.780859 8.812796 9.161879 16 17 18 19 20 16 H 0.000000 17 H 2.176364 0.000000 18 H 4.388991 2.240285 0.000000 19 O 5.467588 4.165200 3.284726 0.000000 20 C 8.606144 6.617244 4.486445 4.133555 0.000000 21 H 9.561788 7.628271 5.541634 4.756236 1.092340 22 H 8.655369 6.612989 4.445547 4.562701 1.091463 23 H 8.655369 6.612989 4.445547 4.562701 1.091463 24 H 7.665384 5.975446 4.267586 2.599183 2.173301 25 H 7.665384 5.975446 4.267586 2.599183 2.173301 21 22 23 24 25 21 H 0.000000 22 H 1.770004 0.000000 23 H 1.770004 1.770972 0.000000 24 H 2.511509 3.079412 2.522247 0.000000 25 H 2.511509 2.522247 3.079412 1.762336 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 3.653270 1.429810 0.000000 2 8 0 2.273770 1.858123 0.000000 3 6 0 1.342865 0.870911 0.000000 4 6 0 0.000000 1.475753 0.000000 5 6 0 -1.230352 0.921507 0.000000 6 6 0 -1.782237 -0.433554 0.000000 7 6 0 -3.186544 -0.528653 0.000000 8 6 0 -3.829518 -1.756895 0.000000 9 6 0 -3.079833 -2.928974 0.000000 10 6 0 -1.689690 -2.855493 0.000000 11 6 0 -1.041630 -1.627864 0.000000 12 1 0 0.036130 -1.580105 0.000000 13 1 0 -1.101143 -3.765455 0.000000 14 1 0 -3.575480 -3.892684 0.000000 15 1 0 -4.912110 -1.800313 0.000000 16 1 0 -3.776556 0.381318 0.000000 17 1 0 -2.021378 1.668140 0.000000 18 1 0 0.034421 2.558404 0.000000 19 8 0 1.648085 -0.302629 0.000000 20 6 0 4.519456 2.670837 0.000000 21 1 0 5.573290 2.383362 0.000000 22 1 0 4.330644 3.280391 -0.885486 23 1 0 4.330644 3.280391 0.885486 24 1 0 3.825983 0.809151 0.881168 25 1 0 3.825983 0.809151 -0.881168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8155910 0.3136341 0.2831942 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 716.4735868113 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= 1.54D-06 NBF= 299 124 NBsUse= 422 1.00D-06 EigRej= 8.25D-07 NBFU= 298 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/124580/Gau-9705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000372 Ang= -0.04 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) = -577.017757498 A.U. after 8 cycles NFock= 8 Conv=0.85D-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 0.000018909 0.000000000 -0.000018976 2 8 -0.000059596 0.000000000 0.000033912 3 6 0.000089479 0.000000000 -0.000048215 4 6 0.000039954 0.000000000 0.000034698 5 6 -0.000082834 0.000000000 -0.000025141 6 6 0.000027817 0.000000000 -0.000043099 7 6 0.000004004 0.000000000 -0.000005203 8 6 0.000026204 0.000000000 0.000013571 9 6 -0.000013386 0.000000000 0.000004915 10 6 0.000006925 0.000000000 -0.000022431 11 6 -0.000124578 0.000000000 0.000017594 12 1 -0.000048790 0.000000000 -0.000085170 13 1 -0.000004044 0.000000000 0.000000900 14 1 0.000001565 0.000000000 -0.000004850 15 1 -0.000000414 0.000000000 -0.000003673 16 1 0.000004512 0.000000000 -0.000006217 17 1 0.000004593 0.000000000 -0.000008243 18 1 -0.000010535 0.000000000 0.000005941 19 8 0.000148118 0.000000000 0.000170991 20 6 -0.000027188 0.000000000 -0.000005450 21 1 0.000010505 0.000000000 -0.000005315 22 1 0.000006427 -0.000000143 0.000004588 23 1 0.000006427 0.000000143 0.000004588 24 1 -0.000012037 -0.000006357 -0.000004857 25 1 -0.000012037 0.000006357 -0.000004857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170991 RMS 0.000038085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000664188 RMS 0.000121574 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.14D-06 DEPred=-3.45D-06 R= 6.19D-01 TightC=F SS= 1.41D+00 RLast= 5.57D-03 DXNew= 5.0454D-01 1.6716D-02 Trust test= 6.19D-01 RLast= 5.57D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00590 0.01103 0.01126 0.01256 0.01464 Eigenvalues --- 0.01779 0.01966 0.02013 0.02033 0.02117 Eigenvalues --- 0.02139 0.02191 0.02198 0.02216 0.02223 Eigenvalues --- 0.02239 0.02262 0.02758 0.05283 0.05361 Eigenvalues --- 0.05669 0.05830 0.11219 0.13608 0.15156 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.20111 Eigenvalues --- 0.21929 0.22000 0.22000 0.22177 0.23444 Eigenvalues --- 0.24607 0.25000 0.25000 0.25679 0.31027 Eigenvalues --- 0.34512 0.34543 0.34654 0.34722 0.35076 Eigenvalues --- 0.35260 0.35456 0.35550 0.35550 0.35580 Eigenvalues --- 0.35609 0.36010 0.36439 0.38951 0.41424 Eigenvalues --- 0.42085 0.45424 0.46093 0.47191 0.47812 Eigenvalues --- 0.51289 0.53679 0.64327 0.98863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.48276820D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71901 0.28099 Iteration 1 RMS(Cart)= 0.00437317 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.49D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72964 0.00003 0.00004 -0.00004 0.00000 2.72964 R2 2.85994 0.00000 -0.00005 0.00014 0.00009 2.86003 R3 2.06275 -0.00001 -0.00041 0.00108 0.00066 2.06341 R4 2.06275 -0.00001 -0.00041 0.00108 0.00066 2.06341 R5 2.56416 0.00006 0.00000 0.00007 0.00008 2.56424 R6 2.78318 -0.00010 -0.00002 -0.00016 -0.00018 2.78299 R7 2.29145 0.00004 0.00003 -0.00007 -0.00003 2.29142 R8 2.55005 -0.00026 -0.00003 -0.00026 -0.00029 2.54976 R9 2.04695 0.00001 0.00000 0.00002 0.00002 2.04697 R10 2.76493 -0.00013 -0.00008 -0.00005 -0.00013 2.76480 R11 2.05553 -0.00001 -0.00001 0.00002 0.00000 2.05554 R12 2.65983 -0.00002 0.00005 -0.00015 -0.00010 2.65973 R13 2.65564 -0.00008 -0.00004 -0.00002 -0.00006 2.65558 R14 2.61984 0.00002 0.00001 0.00001 0.00002 2.61986 R15 2.04943 -0.00001 -0.00001 0.00000 -0.00001 2.04942 R16 2.62923 0.00002 0.00001 0.00002 0.00003 2.62926 R17 2.04745 0.00000 0.00000 0.00000 0.00000 2.04744 R18 2.63066 0.00002 0.00001 0.00001 0.00002 2.63068 R19 2.04789 0.00000 0.00000 -0.00001 -0.00001 2.04789 R20 2.62329 -0.00001 -0.00003 0.00007 0.00003 2.62332 R21 2.04791 0.00000 0.00000 0.00000 0.00000 2.04790 R22 2.03867 0.00010 0.00001 0.00017 0.00018 2.03885 R23 2.06422 0.00001 0.00000 0.00000 0.00000 2.06423 R24 2.06257 0.00000 0.00061 -0.00163 -0.00101 2.06155 R25 2.06257 0.00000 0.00061 -0.00163 -0.00101 2.06155 A1 1.87910 0.00000 0.00010 -0.00029 -0.00018 1.87892 A2 1.89622 0.00001 0.00015 -0.00034 -0.00019 1.89603 A3 1.89622 0.00001 0.00015 -0.00034 -0.00019 1.89603 A4 1.95595 -0.00001 0.00000 -0.00006 -0.00006 1.95589 A5 1.95595 -0.00001 0.00000 -0.00006 -0.00006 1.95589 A6 1.87897 0.00000 -0.00039 0.00106 0.00066 1.87964 A7 2.02580 0.00004 0.00006 -0.00005 0.00001 2.02581 A8 1.90365 0.00009 -0.00006 0.00042 0.00036 1.90401 A9 2.13109 0.00021 0.00014 0.00024 0.00038 2.13147 A10 2.24844 -0.00030 -0.00008 -0.00066 -0.00074 2.24770 A11 2.29515 -0.00060 -0.00025 -0.00130 -0.00155 2.29359 A12 1.96221 0.00030 0.00015 0.00061 0.00075 1.96296 A13 2.02583 0.00030 0.00010 0.00070 0.00080 2.02663 A14 2.38081 -0.00066 -0.00026 -0.00147 -0.00173 2.37908 A15 1.96181 0.00033 0.00013 0.00074 0.00087 1.96268 A16 1.94057 0.00033 0.00013 0.00073 0.00086 1.94143 A17 2.02518 0.00029 0.00027 0.00010 0.00038 2.02555 A18 2.19975 -0.00037 -0.00027 -0.00036 -0.00062 2.19913 A19 2.05826 0.00009 0.00000 0.00025 0.00025 2.05851 A20 2.12068 -0.00005 -0.00005 -0.00003 -0.00008 2.12059 A21 2.07842 0.00003 0.00004 -0.00003 0.00001 2.07843 A22 2.08409 0.00003 0.00001 0.00006 0.00007 2.08416 A23 2.09029 -0.00001 0.00005 -0.00014 -0.00010 2.09019 A24 2.09314 0.00001 -0.00001 0.00004 0.00003 2.09318 A25 2.09976 0.00001 -0.00004 0.00010 0.00007 2.09982 A26 2.08703 0.00002 -0.00003 0.00016 0.00013 2.08716 A27 2.09752 -0.00001 0.00002 -0.00007 -0.00005 2.09747 A28 2.09864 -0.00001 0.00001 -0.00008 -0.00008 2.09856 A29 2.10932 -0.00002 -0.00001 -0.00002 -0.00004 2.10928 A30 2.09210 0.00001 0.00000 0.00003 0.00003 2.09213 A31 2.08177 0.00001 0.00001 0.00000 0.00001 2.08177 A32 2.10080 -0.00002 0.00005 -0.00021 -0.00016 2.10064 A33 2.08159 -0.00001 -0.00019 0.00046 0.00027 2.08186 A34 2.10080 0.00003 0.00014 -0.00025 -0.00011 2.10068 A35 1.91384 -0.00001 -0.00007 0.00012 0.00006 1.91390 A36 1.93794 -0.00001 -0.00010 0.00023 0.00013 1.93807 A37 1.93794 -0.00001 -0.00010 0.00023 0.00013 1.93807 A38 1.89006 0.00001 -0.00003 0.00013 0.00010 1.89016 A39 1.89006 0.00001 -0.00003 0.00013 0.00010 1.89016 A40 1.89269 0.00001 0.00033 -0.00084 -0.00052 1.89217 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01974 -0.00001 0.00015 -0.00044 -0.00029 -1.02003 D3 1.01974 0.00001 -0.00015 0.00044 0.00029 1.02003 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.05360 0.00000 -0.00014 0.00038 0.00024 -1.05336 D6 1.05360 0.00000 0.00014 -0.00038 -0.00024 1.05336 D7 1.05737 0.00000 -0.00025 0.00064 0.00039 1.05776 D8 -3.13782 0.00000 -0.00040 0.00103 0.00063 -3.13719 D9 -1.03062 0.00000 -0.00011 0.00026 0.00015 -1.03047 D10 -1.05737 0.00000 0.00025 -0.00064 -0.00039 -1.05776 D11 1.03062 0.00000 0.00011 -0.00026 -0.00015 1.03047 D12 3.13782 0.00000 0.00040 -0.00103 -0.00063 3.13719 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000664 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.013578 0.001800 NO RMS Displacement 0.004375 0.001200 NO Predicted change in Energy=-1.979016D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001602 0.000000 0.000647 2 8 0 -0.000100 0.000000 1.445108 3 6 0 1.218071 0.000000 2.042888 4 6 0 1.037415 0.000000 3.504462 5 6 0 1.932186 0.000000 4.514377 6 6 0 3.390186 0.000000 4.636054 7 6 0 3.901109 0.000000 5.947513 8 6 0 5.265502 0.000000 6.193398 9 6 0 6.159373 0.000000 5.127174 10 6 0 5.673223 0.000000 3.822726 11 6 0 4.307886 0.000000 3.571810 12 1 0 3.939814 0.000000 2.557624 13 1 0 6.365316 0.000000 2.988807 14 1 0 7.227258 0.000000 5.311611 15 1 0 5.630983 0.000000 7.213353 16 1 0 3.209389 0.000000 6.782783 17 1 0 1.455241 0.000000 5.491981 18 1 0 -0.006784 0.000000 3.792539 19 8 0 2.249318 0.000000 1.405044 20 6 0 -1.440041 0.000000 -0.460042 21 1 0 -1.476954 0.000000 -1.551760 22 1 0 -1.966476 -0.884886 -0.099538 23 1 0 -1.966476 0.884886 -0.099538 24 1 0 0.543501 0.881665 -0.347612 25 1 0 0.543501 -0.881665 -0.347612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444462 0.000000 3 C 2.377087 1.356938 0.000000 4 C 3.653715 2.305944 1.472697 0.000000 5 C 4.909268 3.626863 2.572590 1.349275 0.000000 6 C 5.741907 4.655768 3.382691 2.610753 1.463069 7 C 7.111355 5.957439 4.737594 3.764205 2.435270 8 C 8.127656 7.090332 5.797278 5.010697 3.732306 9 C 8.012454 7.176121 5.824885 5.372862 4.271373 10 C 6.839267 6.151395 4.797521 4.646720 3.804437 11 C 5.594398 4.804332 3.447399 3.271164 2.555853 12 H 4.695492 4.093973 2.769990 3.052937 2.803472 13 H 7.030360 6.549926 5.233441 5.352797 4.688284 14 H 8.967521 8.196618 6.840679 6.448251 5.354752 15 H 9.149484 8.061126 6.797610 5.903959 4.578818 16 H 7.502484 6.228290 5.141202 3.932538 2.603251 17 H 5.680477 4.300604 3.457238 2.030963 1.087743 18 H 3.791901 2.347440 2.135778 1.083208 2.068974 19 O 2.650388 2.249775 1.212566 2.424101 3.125464 20 C 1.513462 2.388101 3.651056 4.674942 6.009721 21 H 2.143851 3.341005 4.492733 5.646896 6.958466 22 H 2.160183 2.652469 3.938826 4.774432 6.104981 23 H 2.160183 2.652469 3.938826 4.774432 6.104981 24 H 1.091912 2.070430 2.635691 3.982431 5.132710 25 H 1.091912 2.070430 2.635691 3.982431 5.132710 6 7 8 9 10 6 C 0.000000 7 C 1.407468 0.000000 8 C 2.437648 1.386372 0.000000 9 C 2.812400 2.402647 1.391344 0.000000 10 C 2.423584 2.766787 2.405478 1.392095 0.000000 11 C 1.405271 2.410276 2.791012 2.418091 1.388202 12 H 2.149875 3.390110 3.869922 3.395442 2.145970 13 H 3.400709 3.850488 3.388066 2.148262 1.083704 14 H 3.896087 3.386390 2.150822 1.083695 2.152162 15 H 3.415207 2.143552 1.083460 2.152054 3.390890 16 H 2.154329 1.084506 2.138919 3.382816 3.851288 17 H 2.115803 2.487926 3.874283 4.718256 4.536274 18 H 3.500132 4.462683 5.793196 6.308941 5.680088 19 O 3.426515 4.833471 5.659125 5.398405 4.191457 20 C 7.021487 8.341741 9.446298 9.432289 8.303049 21 H 7.872617 9.228362 10.268796 10.145031 8.944838 22 H 7.204352 8.472214 9.627334 9.702111 8.633202 23 H 7.204352 8.472214 9.627334 9.702111 8.633202 24 H 5.806710 7.188843 8.115382 7.892315 6.669565 25 H 5.806710 7.188843 8.115382 7.892315 6.669565 11 12 13 14 15 11 C 0.000000 12 H 1.078911 0.000000 13 H 2.138437 2.463530 0.000000 14 H 3.398476 4.288558 2.477572 0.000000 15 H 3.874457 4.953369 4.287894 2.482885 0.000000 16 H 3.393677 4.287831 4.934991 4.278741 2.459575 17 H 3.438697 3.844939 5.511326 5.774834 4.516629 18 H 4.320312 4.135294 6.422589 7.391816 6.594421 19 O 2.988741 2.046025 4.410187 6.327807 6.721020 20 C 7.021003 6.168399 8.533356 10.413167 10.434576 21 H 7.727570 6.799148 9.061896 11.084636 11.284945 22 H 7.323212 6.536650 8.929707 10.704592 10.582192 23 H 7.323212 6.536650 8.929707 10.704592 10.582192 24 H 5.505433 4.555510 6.767759 8.802088 9.155763 25 H 5.505433 4.555510 6.767759 8.802088 9.155763 16 17 18 19 20 16 H 0.000000 17 H 2.177890 0.000000 18 H 4.391507 2.241790 0.000000 19 O 5.462766 4.163365 3.284833 0.000000 20 C 8.606725 6.618854 4.487612 4.133995 0.000000 21 H 9.561717 7.629683 5.542827 4.756868 1.092343 22 H 8.656729 6.614851 4.446535 4.562862 1.090926 23 H 8.656729 6.614851 4.446535 4.562862 1.090926 24 H 7.663343 5.975738 4.268605 2.599798 2.173571 25 H 7.663343 5.975738 4.268605 2.599798 2.173571 21 22 23 24 25 21 H 0.000000 22 H 1.769634 0.000000 23 H 1.769634 1.769772 0.000000 24 H 2.511880 3.079322 2.522208 0.000000 25 H 2.511880 2.522208 3.079322 1.763329 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 3.653253 1.420651 0.000000 2 8 0 2.275245 1.853738 0.000000 3 6 0 1.340886 0.869740 0.000000 4 6 0 0.000000 1.478723 0.000000 5 6 0 -1.231078 0.926465 0.000000 6 6 0 -1.782708 -0.428627 0.000000 7 6 0 -3.186908 -0.524489 0.000000 8 6 0 -3.829114 -1.753146 0.000000 9 6 0 -3.078568 -2.924692 0.000000 10 6 0 -1.688459 -2.850378 0.000000 11 6 0 -1.041169 -1.622322 0.000000 12 1 0 0.036659 -1.573994 0.000000 13 1 0 -1.099341 -3.759968 0.000000 14 1 0 -3.573564 -3.888733 0.000000 15 1 0 -4.911674 -1.797279 0.000000 16 1 0 -3.777427 0.385149 0.000000 17 1 0 -2.021587 1.673648 0.000000 18 1 0 0.036980 2.561300 0.000000 19 8 0 1.641575 -0.304953 0.000000 20 6 0 4.523531 2.658869 0.000000 21 1 0 5.576435 2.367998 0.000000 22 1 0 4.336733 3.268953 -0.884886 23 1 0 4.336733 3.268953 0.884886 24 1 0 3.823747 0.799466 0.881665 25 1 0 3.823747 0.799466 -0.881665 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8121803 0.3141572 0.2835859 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 716.6940090988 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= 1.53D-06 NBF= 299 124 NBsUse= 422 1.00D-06 EigRej= 8.32D-07 NBFU= 298 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/124580/Gau-9705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000725 Ang= 0.08 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) = -577.017756741 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 0.000154379 0.000000000 -0.000106934 2 8 0.000038735 0.000000000 0.000067496 3 6 -0.000062116 0.000000000 0.000047250 4 6 -0.000069899 0.000000000 -0.000058874 5 6 0.000035133 0.000000000 0.000015927 6 6 -0.000020900 0.000000000 -0.000026682 7 6 0.000018507 0.000000000 0.000024806 8 6 0.000001111 0.000000000 -0.000004158 9 6 0.000022048 0.000000000 -0.000002213 10 6 -0.000005440 0.000000000 0.000055024 11 6 0.000088185 0.000000000 -0.000006176 12 1 0.000049159 0.000000000 0.000124344 13 1 0.000001645 0.000000000 0.000001214 14 1 0.000009138 0.000000000 0.000003045 15 1 0.000003720 0.000000000 -0.000004827 16 1 0.000001034 0.000000000 0.000001126 17 1 0.000014079 0.000000000 -0.000011071 18 1 0.000000665 0.000000000 0.000000975 19 8 -0.000108944 0.000000000 -0.000166468 20 6 0.000253931 0.000000000 -0.000208905 21 1 0.000013424 0.000000000 -0.000005572 22 1 -0.000122803 -0.000314121 0.000100864 23 1 -0.000122803 0.000314121 0.000100864 24 1 -0.000095993 -0.000229629 0.000029472 25 1 -0.000095993 0.000229629 0.000029472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314121 RMS 0.000090220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000705177 RMS 0.000139596 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 7.56D-07 DEPred=-1.98D-06 R=-3.82D-01 Trust test=-3.82D-01 RLast= 3.89D-03 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00590 0.01103 0.01126 0.01256 0.01464 Eigenvalues --- 0.01779 0.01966 0.02013 0.02033 0.02117 Eigenvalues --- 0.02139 0.02191 0.02198 0.02216 0.02223 Eigenvalues --- 0.02239 0.02262 0.02758 0.05364 0.05573 Eigenvalues --- 0.05671 0.05828 0.11193 0.13606 0.15723 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16098 0.21754 Eigenvalues --- 0.21930 0.22000 0.22007 0.23433 0.24010 Eigenvalues --- 0.24661 0.25000 0.25160 0.30364 0.31155 Eigenvalues --- 0.34512 0.34546 0.34692 0.34722 0.35094 Eigenvalues --- 0.35270 0.35457 0.35550 0.35553 0.35581 Eigenvalues --- 0.35614 0.36021 0.36479 0.39182 0.41425 Eigenvalues --- 0.42224 0.45493 0.46110 0.47193 0.47835 Eigenvalues --- 0.52810 0.53689 0.87461 0.99005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.66854574D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.37504 0.45266 0.17230 Iteration 1 RMS(Cart)= 0.00238877 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.69D-11 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72964 0.00006 0.00002 0.00007 0.00010 2.72973 R2 2.86003 -0.00002 -0.00008 0.00002 -0.00007 2.85996 R3 2.06341 -0.00024 -0.00067 -0.00001 -0.00068 2.06274 R4 2.06341 -0.00024 -0.00067 -0.00001 -0.00068 2.06274 R5 2.56424 -0.00002 -0.00005 0.00003 -0.00001 2.56423 R6 2.78299 0.00010 0.00010 -0.00002 0.00008 2.78308 R7 2.29142 0.00000 0.00004 -0.00001 0.00003 2.29145 R8 2.54976 0.00027 0.00016 -0.00001 0.00015 2.54991 R9 2.04697 0.00000 -0.00001 0.00001 0.00000 2.04697 R10 2.76480 0.00018 0.00003 0.00007 0.00010 2.76490 R11 2.05554 -0.00002 -0.00001 -0.00002 -0.00003 2.05551 R12 2.65973 0.00007 0.00009 0.00001 0.00011 2.65984 R13 2.65558 0.00002 0.00001 -0.00004 -0.00003 2.65555 R14 2.61986 0.00001 -0.00001 0.00002 0.00002 2.61988 R15 2.04942 0.00000 0.00000 -0.00001 0.00000 2.04941 R16 2.62926 -0.00004 -0.00001 -0.00001 -0.00003 2.62923 R17 2.04744 0.00000 0.00000 -0.00001 -0.00001 2.04744 R18 2.63068 -0.00003 -0.00001 -0.00001 -0.00002 2.63066 R19 2.04789 0.00001 0.00001 0.00001 0.00001 2.04790 R20 2.62332 0.00003 -0.00004 0.00003 -0.00001 2.62331 R21 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R22 2.03885 -0.00013 -0.00011 -0.00002 -0.00013 2.03872 R23 2.06423 0.00001 0.00000 0.00001 0.00001 2.06424 R24 2.06155 0.00035 0.00101 -0.00002 0.00099 2.06254 R25 2.06155 0.00035 0.00101 -0.00002 0.00099 2.06254 A1 1.87892 0.00000 0.00018 -0.00002 0.00016 1.87908 A2 1.89603 0.00002 0.00021 0.00005 0.00027 1.89629 A3 1.89603 0.00002 0.00021 0.00005 0.00027 1.89629 A4 1.95589 0.00000 0.00004 -0.00006 -0.00002 1.95587 A5 1.95589 0.00000 0.00004 -0.00006 -0.00002 1.95587 A6 1.87964 -0.00004 -0.00066 0.00004 -0.00061 1.87902 A7 2.02581 0.00005 0.00003 0.00011 0.00014 2.02595 A8 1.90401 -0.00017 -0.00026 -0.00006 -0.00032 1.90369 A9 2.13147 -0.00014 -0.00015 0.00009 -0.00007 2.13141 A10 2.24770 0.00031 0.00042 -0.00003 0.00039 2.24809 A11 2.29359 0.00062 0.00082 -0.00003 0.00079 2.29438 A12 1.96296 -0.00031 -0.00038 0.00001 -0.00037 1.96259 A13 2.02663 -0.00031 -0.00044 0.00002 -0.00042 2.02621 A14 2.37908 0.00071 0.00092 -0.00001 0.00091 2.37999 A15 1.96268 -0.00034 -0.00046 0.00002 -0.00044 1.96224 A16 1.94143 -0.00036 -0.00046 -0.00002 -0.00047 1.94096 A17 2.02555 -0.00026 -0.00007 -0.00004 -0.00011 2.02545 A18 2.19913 0.00038 0.00023 0.00007 0.00029 2.19942 A19 2.05851 -0.00012 -0.00016 -0.00003 -0.00019 2.05832 A20 2.12059 0.00008 0.00002 0.00005 0.00008 2.12067 A21 2.07843 -0.00004 0.00002 -0.00004 -0.00002 2.07841 A22 2.08416 -0.00004 -0.00004 -0.00002 -0.00006 2.08410 A23 2.09019 0.00001 0.00009 -0.00004 0.00005 2.09024 A24 2.09318 0.00000 -0.00003 0.00002 0.00000 2.09317 A25 2.09982 -0.00001 -0.00006 0.00001 -0.00005 2.09977 A26 2.08716 -0.00004 -0.00010 -0.00001 -0.00011 2.08705 A27 2.09747 0.00002 0.00005 0.00001 0.00006 2.09752 A28 2.09856 0.00002 0.00005 0.00000 0.00005 2.09861 A29 2.10928 0.00004 0.00002 0.00004 0.00006 2.10934 A30 2.09213 -0.00002 -0.00002 -0.00002 -0.00003 2.09209 A31 2.08177 -0.00002 0.00000 -0.00002 -0.00002 2.08175 A32 2.10064 0.00004 0.00013 -0.00002 0.00011 2.10075 A33 2.08186 -0.00002 -0.00028 0.00007 -0.00021 2.08165 A34 2.10068 -0.00002 0.00015 -0.00005 0.00010 2.10079 A35 1.91390 -0.00001 -0.00008 -0.00005 -0.00013 1.91377 A36 1.93807 -0.00004 -0.00014 -0.00004 -0.00018 1.93789 A37 1.93807 -0.00004 -0.00014 -0.00004 -0.00018 1.93789 A38 1.89016 0.00002 -0.00008 0.00005 -0.00003 1.89013 A39 1.89016 0.00002 -0.00008 0.00005 -0.00003 1.89013 A40 1.89217 0.00007 0.00052 0.00003 0.00055 1.89272 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02003 0.00001 0.00027 -0.00005 0.00022 -1.01981 D3 1.02003 -0.00001 -0.00027 0.00005 -0.00022 1.01981 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.05336 -0.00001 -0.00024 0.00001 -0.00023 -1.05359 D6 1.05336 0.00001 0.00024 -0.00001 0.00023 1.05359 D7 1.05776 -0.00002 -0.00040 -0.00002 -0.00042 1.05735 D8 -3.13719 -0.00004 -0.00064 -0.00001 -0.00064 -3.13784 D9 -1.03047 -0.00001 -0.00016 -0.00003 -0.00019 -1.03065 D10 -1.05776 0.00002 0.00040 0.00002 0.00042 -1.05735 D11 1.03047 0.00001 0.00016 0.00003 0.00019 1.03065 D12 3.13719 0.00004 0.00064 0.00001 0.00064 3.13784 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000705 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.007282 0.001800 NO RMS Displacement 0.002389 0.001200 NO Predicted change in Energy=-1.705658D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000478 0.000000 -0.000280 2 8 0 -0.000429 0.000000 1.444233 3 6 0 1.218378 0.000000 2.040698 4 6 0 1.038822 0.000000 3.502452 5 6 0 1.933614 0.000000 4.512456 6 6 0 3.391552 0.000000 4.635516 7 6 0 3.901118 0.000000 5.947565 8 6 0 5.265240 0.000000 6.194988 9 6 0 6.160358 0.000000 5.129829 10 6 0 5.675607 0.000000 3.824870 11 6 0 4.310556 0.000000 3.572418 12 1 0 3.943548 0.000000 2.557919 13 1 0 6.368620 0.000000 2.991717 14 1 0 7.228043 0.000000 5.315464 15 1 0 5.629570 0.000000 7.215352 16 1 0 3.208506 0.000000 6.782093 17 1 0 1.456216 0.000000 5.489821 18 1 0 -0.005267 0.000000 3.790932 19 8 0 2.248911 0.000000 1.401667 20 6 0 -1.442570 0.000000 -0.459441 21 1 0 -1.480489 0.000000 -1.551131 22 1 0 -1.968655 -0.885487 -0.098316 23 1 0 -1.968655 0.885487 -0.098316 24 1 0 0.540965 0.881178 -0.349356 25 1 0 0.540965 -0.881178 -0.349356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444513 0.000000 3 C 2.377226 1.356930 0.000000 4 C 3.653666 2.305712 1.472740 0.000000 5 C 4.909735 3.626916 2.573160 1.349356 0.000000 6 C 5.744256 4.657233 3.384637 2.611355 1.463122 7 C 7.113319 5.958361 4.739272 3.764480 2.435283 8 C 8.130753 7.092034 5.799588 5.011223 3.732378 9 C 8.017102 7.179060 5.828027 5.373870 4.271593 10 C 6.844685 6.155064 4.801058 4.647981 3.804639 11 C 5.599035 4.807678 3.450758 3.272482 2.556076 12 H 4.701035 4.098201 2.773819 3.054435 2.803578 13 H 7.036864 6.554348 5.237311 5.354212 4.688488 14 H 8.972661 8.199831 6.843988 6.449300 5.354979 15 H 9.152202 8.062425 6.799681 5.904286 4.578836 16 H 7.503210 6.228162 5.142123 3.932374 2.603190 17 H 5.680067 4.299836 3.457313 2.030727 1.087727 18 H 3.791215 2.346704 2.135562 1.083210 2.068782 19 O 2.650511 2.249742 1.212584 2.424378 3.126727 20 C 1.513425 2.388252 3.651211 4.674816 6.009857 21 H 2.143728 3.341075 4.492785 5.646736 6.958677 22 H 2.160421 2.652822 3.939118 4.774363 6.105000 23 H 2.160421 2.652822 3.939118 4.774363 6.105000 24 H 1.091553 2.070396 2.635853 3.982557 5.133533 25 H 1.091553 2.070396 2.635853 3.982557 5.133533 6 7 8 9 10 6 C 0.000000 7 C 1.407526 0.000000 8 C 2.437757 1.386380 0.000000 9 C 2.812584 2.402678 1.391330 0.000000 10 C 2.423644 2.766703 2.405381 1.392085 0.000000 11 C 1.405256 2.410179 2.790931 2.418118 1.388198 12 H 2.149677 3.389912 3.869773 3.395433 2.145971 13 H 3.400736 3.850403 3.387978 2.148231 1.083703 14 H 3.896279 3.386441 2.150850 1.083703 2.152191 15 H 3.415301 2.143556 1.083457 2.152009 3.390795 16 H 2.154367 1.084504 2.138890 3.382811 3.851201 17 H 2.115505 2.487383 3.873749 4.717896 4.536002 18 H 3.500243 4.462164 5.792904 6.309324 5.680975 19 O 3.429783 4.836835 5.663406 5.403574 4.196923 20 C 7.023342 8.342945 9.448606 9.436337 8.308054 21 H 7.874731 9.229958 10.271671 10.149767 8.950480 22 H 7.205906 8.472957 9.629071 9.705589 8.637721 23 H 7.205906 8.472957 9.629071 9.705589 8.637721 24 H 5.809584 7.191544 8.119340 7.897817 6.675716 25 H 5.809584 7.191544 8.119340 7.897817 6.675716 11 12 13 14 15 11 C 0.000000 12 H 1.078844 0.000000 13 H 2.138420 2.463565 0.000000 14 H 3.398520 4.288585 2.477581 0.000000 15 H 3.874373 4.953217 4.287807 2.482880 0.000000 16 H 3.393601 4.287649 4.934903 4.278748 2.459526 17 H 3.438559 3.844850 5.511101 5.774460 4.516010 18 H 4.321352 4.136842 6.423798 7.392224 6.593788 19 O 2.993751 2.051515 4.415910 6.333211 6.725161 20 C 7.025265 6.173713 8.539624 10.417728 10.436361 21 H 7.732203 6.804739 9.068956 11.090025 11.287345 22 H 7.327133 6.541699 8.935466 10.708518 10.583330 23 H 7.327133 6.541699 8.935466 10.708518 10.583330 24 H 5.510590 4.561392 6.775013 8.808159 9.159432 25 H 5.510590 4.561392 6.775013 8.808159 9.159432 16 17 18 19 20 16 H 0.000000 17 H 2.177266 0.000000 18 H 4.390373 2.241016 0.000000 19 O 5.465327 4.164296 3.284799 0.000000 20 C 8.606528 6.617906 4.486816 4.134097 0.000000 21 H 9.561866 7.628842 5.542014 4.756831 1.092348 22 H 8.656045 6.613706 4.445811 4.563102 1.091451 23 H 8.656045 6.613706 4.445811 4.563102 1.091451 24 H 7.664842 5.975796 4.268117 2.599930 2.173247 25 H 7.664842 5.975796 4.268117 2.599930 2.173247 21 22 23 24 25 21 H 0.000000 22 H 1.770046 0.000000 23 H 1.770046 1.770975 0.000000 24 H 2.511377 3.079337 2.522148 0.000000 25 H 2.511377 2.522148 3.079337 1.762355 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 3.653306 1.425839 0.000000 2 8 0 2.274355 1.856082 0.000000 3 6 0 1.341909 0.870280 0.000000 4 6 0 0.000000 1.477110 0.000000 5 6 0 -1.230694 0.923797 0.000000 6 6 0 -1.782456 -0.431298 0.000000 7 6 0 -3.186732 -0.526899 0.000000 8 6 0 -3.829267 -1.755393 0.000000 9 6 0 -3.079099 -2.927165 0.000000 10 6 0 -1.688983 -2.853139 0.000000 11 6 0 -1.041372 -1.625258 0.000000 12 1 0 0.036397 -1.577108 0.000000 13 1 0 -1.100086 -3.762871 0.000000 14 1 0 -3.574348 -3.891084 0.000000 15 1 0 -4.911836 -1.799238 0.000000 16 1 0 -3.777060 0.382859 0.000000 17 1 0 -2.021482 1.670660 0.000000 18 1 0 0.035628 2.559734 0.000000 19 8 0 1.644956 -0.303825 0.000000 20 6 0 4.521193 2.665690 0.000000 21 1 0 5.574619 2.376696 0.000000 22 1 0 4.333171 3.275465 -0.885487 23 1 0 4.333171 3.275465 0.885487 24 1 0 3.825251 0.804993 0.881178 25 1 0 3.825251 0.804993 -0.881178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8140519 0.3138732 0.2833736 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 716.5720053536 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= 1.54D-06 NBF= 299 124 NBsUse= 422 1.00D-06 EigRej= 8.28D-07 NBFU= 298 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/124580/Gau-9705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000415 Ang= -0.05 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) = -577.017758465 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 0.000014256 0.000000000 -0.000005420 2 8 -0.000002073 0.000000000 -0.000000976 3 6 0.000012625 0.000000000 -0.000006051 4 6 -0.000001070 0.000000000 0.000005160 5 6 -0.000009996 0.000000000 0.000001383 6 6 0.000008925 0.000000000 -0.000009890 7 6 0.000001358 0.000000000 0.000001264 8 6 -0.000001544 0.000000000 0.000003379 9 6 -0.000000004 0.000000000 -0.000005122 10 6 0.000005330 0.000000000 0.000004098 11 6 -0.000010824 0.000000000 0.000003247 12 1 0.000002885 0.000000000 -0.000000594 13 1 -0.000000402 0.000000000 -0.000001126 14 1 0.000000487 0.000000000 -0.000001479 15 1 -0.000001155 0.000000000 -0.000000547 16 1 -0.000000096 0.000000000 0.000000413 17 1 0.000002802 0.000000000 0.000000004 18 1 0.000000700 0.000000000 0.000001154 19 8 -0.000010137 0.000000000 0.000002144 20 6 -0.000007423 0.000000000 -0.000004143 21 1 0.000002113 0.000000000 0.000000749 22 1 -0.000000823 -0.000004165 0.000002039 23 1 -0.000000823 0.000004165 0.000002039 24 1 -0.000002555 -0.000002890 0.000004137 25 1 -0.000002555 0.000002890 0.000004137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014256 RMS 0.000004122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012738 RMS 0.000002781 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.72D-06 DEPred=-1.71D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-03 DXNew= 2.5227D-01 8.5084D-03 Trust test= 1.01D+00 RLast= 2.84D-03 DXMaxT set to 1.50D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00590 0.01103 0.01126 0.01256 0.01464 Eigenvalues --- 0.01779 0.01966 0.02013 0.02033 0.02117 Eigenvalues --- 0.02139 0.02191 0.02198 0.02216 0.02223 Eigenvalues --- 0.02239 0.02262 0.02758 0.05361 0.05661 Eigenvalues --- 0.05707 0.05830 0.11247 0.13607 0.15891 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16067 0.21903 Eigenvalues --- 0.21930 0.22000 0.22004 0.23431 0.24231 Eigenvalues --- 0.24850 0.24998 0.25295 0.31012 0.34006 Eigenvalues --- 0.34512 0.34553 0.34722 0.34756 0.35107 Eigenvalues --- 0.35294 0.35459 0.35550 0.35556 0.35581 Eigenvalues --- 0.35618 0.36069 0.36482 0.39244 0.41429 Eigenvalues --- 0.42204 0.45470 0.46088 0.47191 0.47819 Eigenvalues --- 0.52867 0.53694 0.89786 0.99135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.87909 0.04672 0.05020 0.02398 Iteration 1 RMS(Cart)= 0.00007071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.05D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72973 0.00000 -0.00001 0.00000 0.00000 2.72973 R2 2.85996 0.00001 0.00000 0.00002 0.00002 2.85998 R3 2.06274 0.00000 0.00000 -0.00001 -0.00001 2.06272 R4 2.06274 0.00000 0.00000 -0.00001 -0.00001 2.06272 R5 2.56423 0.00000 0.00000 0.00000 0.00000 2.56422 R6 2.78308 0.00000 0.00000 0.00001 0.00001 2.78309 R7 2.29145 -0.00001 0.00000 -0.00001 -0.00001 2.29144 R8 2.54991 0.00000 0.00000 -0.00001 -0.00001 2.54991 R9 2.04697 0.00000 0.00000 0.00000 0.00000 2.04697 R10 2.76490 0.00000 -0.00001 0.00002 0.00001 2.76491 R11 2.05551 0.00000 0.00000 -0.00001 0.00000 2.05550 R12 2.65984 0.00000 0.00000 0.00000 0.00000 2.65984 R13 2.65555 -0.00001 0.00000 -0.00001 -0.00001 2.65554 R14 2.61988 0.00000 0.00000 0.00000 0.00000 2.61988 R15 2.04941 0.00000 0.00000 0.00000 0.00000 2.04942 R16 2.62923 0.00000 0.00000 0.00000 0.00001 2.62924 R17 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R18 2.63066 0.00000 0.00000 -0.00001 -0.00001 2.63065 R19 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R20 2.62331 0.00000 0.00000 0.00001 0.00001 2.62332 R21 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R22 2.03872 0.00000 0.00000 -0.00001 0.00000 2.03872 R23 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R24 2.06254 0.00000 0.00001 0.00001 0.00001 2.06256 R25 2.06254 0.00000 0.00001 0.00001 0.00001 2.06256 A1 1.87908 0.00000 0.00000 0.00000 0.00000 1.87908 A2 1.89629 0.00000 0.00000 -0.00001 -0.00002 1.89628 A3 1.89629 0.00000 0.00000 -0.00001 -0.00002 1.89628 A4 1.95587 0.00000 0.00001 0.00000 0.00001 1.95588 A5 1.95587 0.00000 0.00001 0.00000 0.00001 1.95588 A6 1.87902 0.00000 -0.00001 0.00002 0.00001 1.87904 A7 2.02595 -0.00001 -0.00001 -0.00003 -0.00004 2.02591 A8 1.90369 0.00001 0.00001 0.00001 0.00002 1.90371 A9 2.13141 -0.00001 -0.00001 -0.00002 -0.00003 2.13138 A10 2.24809 0.00000 0.00000 0.00001 0.00001 2.24810 A11 2.29438 -0.00001 0.00000 -0.00002 -0.00002 2.29436 A12 1.96259 0.00001 0.00000 0.00002 0.00002 1.96261 A13 2.02621 0.00000 0.00000 0.00000 0.00000 2.02621 A14 2.37999 -0.00001 0.00000 -0.00001 -0.00001 2.37998 A15 1.96224 0.00001 0.00000 0.00002 0.00002 1.96226 A16 1.94096 0.00000 0.00000 -0.00001 -0.00001 1.94095 A17 2.02545 0.00000 0.00001 -0.00002 -0.00001 2.02543 A18 2.19942 0.00000 -0.00001 0.00003 0.00001 2.19943 A19 2.05832 0.00000 0.00000 0.00000 0.00000 2.05832 A20 2.12067 0.00000 -0.00001 0.00001 0.00000 2.12067 A21 2.07841 0.00000 0.00000 -0.00001 0.00000 2.07841 A22 2.08410 0.00000 0.00000 0.00000 0.00000 2.08410 A23 2.09024 0.00000 0.00001 -0.00001 0.00000 2.09024 A24 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A25 2.09977 0.00000 0.00000 0.00001 0.00001 2.09978 A26 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A27 2.09752 0.00000 0.00000 0.00001 0.00001 2.09753 A28 2.09861 0.00000 0.00000 -0.00001 -0.00001 2.09861 A29 2.10934 0.00000 -0.00001 0.00001 0.00000 2.10934 A30 2.09209 0.00000 0.00000 0.00000 0.00000 2.09210 A31 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08175 A32 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A33 2.08165 0.00000 -0.00001 0.00003 0.00002 2.08167 A34 2.10079 0.00000 0.00001 -0.00002 -0.00002 2.10077 A35 1.91377 0.00000 0.00001 -0.00002 -0.00002 1.91375 A36 1.93789 0.00000 0.00000 -0.00001 -0.00001 1.93788 A37 1.93789 0.00000 0.00000 -0.00001 -0.00001 1.93788 A38 1.89013 0.00000 -0.00001 0.00002 0.00001 1.89014 A39 1.89013 0.00000 -0.00001 0.00002 0.00001 1.89014 A40 1.89272 0.00000 0.00000 0.00001 0.00001 1.89274 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01981 0.00000 0.00001 -0.00001 0.00000 -1.01981 D3 1.01981 0.00000 -0.00001 0.00001 0.00000 1.01981 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.05359 0.00000 0.00000 0.00000 -0.00001 -1.05360 D6 1.05359 0.00000 0.00000 0.00000 0.00001 1.05360 D7 1.05735 0.00000 0.00000 0.00002 0.00002 1.05736 D8 -3.13784 0.00000 0.00000 0.00001 0.00001 -3.13783 D9 -1.03065 0.00000 0.00000 0.00002 0.00002 -1.03063 D10 -1.05735 0.00000 0.00000 -0.00002 -0.00002 -1.05736 D11 1.03065 0.00000 0.00000 -0.00002 -0.00002 1.03063 D12 3.13784 0.00000 0.00000 -0.00001 -0.00001 3.13783 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000284 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-1.453855D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4445 -DE/DX = 0.0 ! ! R2 R(1,20) 1.5134 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3569 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4727 -DE/DX = 0.0 ! ! R7 R(3,19) 1.2126 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3494 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0832 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4631 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0877 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4075 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4053 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3864 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0845 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3913 -DE/DX = 0.0 ! ! R17 R(8,15) 1.0835 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3921 -DE/DX = 0.0 ! ! R19 R(9,14) 1.0837 -DE/DX = 0.0 ! ! R20 R(10,11) 1.3882 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0837 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0788 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0923 -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) 107.6634 -DE/DX = 0.0 ! ! A2 A(2,1,24) 108.6496 -DE/DX = 0.0 ! ! A3 A(2,1,25) 108.6496 -DE/DX = 0.0 ! ! A4 A(20,1,24) 112.063 -DE/DX = 0.0 ! ! A5 A(20,1,25) 112.063 -DE/DX = 0.0 ! ! A6 A(24,1,25) 107.66 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0784 -DE/DX = 0.0 ! ! A8 A(2,3,4) 109.0735 -DE/DX = 0.0 ! ! A9 A(2,3,19) 122.1206 -DE/DX = 0.0 ! ! A10 A(4,3,19) 128.8058 -DE/DX = 0.0 ! ! A11 A(3,4,5) 131.4584 -DE/DX = 0.0 ! ! A12 A(3,4,18) 112.4483 -DE/DX = 0.0 ! ! A13 A(5,4,18) 116.0933 -DE/DX = 0.0 ! ! A14 A(4,5,6) 136.3634 -DE/DX = 0.0 ! ! A15 A(4,5,17) 112.4279 -DE/DX = 0.0 ! ! A16 A(6,5,17) 111.2087 -DE/DX = 0.0 ! ! A17 A(5,6,7) 116.0496 -DE/DX = 0.0 ! ! A18 A(5,6,11) 126.0173 -DE/DX = 0.0 ! ! A19 A(7,6,11) 117.9331 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.5053 -DE/DX = 0.0 ! ! A21 A(6,7,16) 119.0843 -DE/DX = 0.0 ! ! A22 A(8,7,16) 119.4103 -DE/DX = 0.0 ! ! A23 A(7,8,9) 119.7619 -DE/DX = 0.0 ! ! A24 A(7,8,15) 119.93 -DE/DX = 0.0 ! ! A25 A(9,8,15) 120.3081 -DE/DX = 0.0 ! ! A26 A(8,9,10) 119.5792 -DE/DX = 0.0 ! ! A27 A(8,9,14) 120.1791 -DE/DX = 0.0 ! ! A28 A(10,9,14) 120.2417 -DE/DX = 0.0 ! ! A29 A(9,10,11) 120.8563 -DE/DX = 0.0 ! ! A30 A(9,10,13) 119.8681 -DE/DX = 0.0 ! ! A31 A(11,10,13) 119.2756 -DE/DX = 0.0 ! ! A32 A(6,11,10) 120.3642 -DE/DX = 0.0 ! ! A33 A(6,11,12) 119.2697 -DE/DX = 0.0 ! ! A34 A(10,11,12) 120.3661 -DE/DX = 0.0 ! ! A35 A(1,20,21) 109.6508 -DE/DX = 0.0 ! ! A36 A(1,20,22) 111.0329 -DE/DX = 0.0 ! ! A37 A(1,20,23) 111.0329 -DE/DX = 0.0 ! ! A38 A(21,20,22) 108.2966 -DE/DX = 0.0 ! ! A39 A(21,20,23) 108.2966 -DE/DX = 0.0 ! ! A40 A(22,20,23) 108.445 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(24,1,2,3) -58.4306 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) 58.4306 -DE/DX = 0.0 ! ! D4 D(2,1,20,21) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,20,22) -60.3664 -DE/DX = 0.0 ! ! D6 D(2,1,20,23) 60.3664 -DE/DX = 0.0 ! ! D7 D(24,1,20,21) 60.5815 -DE/DX = 0.0 ! ! D8 D(24,1,20,22) -179.7848 -DE/DX = 0.0 ! ! D9 D(24,1,20,23) -59.0521 -DE/DX = 0.0 ! ! D10 D(25,1,20,21) -60.5815 -DE/DX = 0.0 ! ! D11 D(25,1,20,22) 59.0521 -DE/DX = 0.0 ! ! D12 D(25,1,20,23) 179.7848 -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) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,17) 180.0 -DE/DX = 0.0 ! ! D21 D(18,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(18,4,5,17) 0.0 -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 -0.000478 0.000000 -0.000280 2 8 0 -0.000429 0.000000 1.444233 3 6 0 1.218378 0.000000 2.040698 4 6 0 1.038822 0.000000 3.502452 5 6 0 1.933614 0.000000 4.512456 6 6 0 3.391552 0.000000 4.635516 7 6 0 3.901118 0.000000 5.947565 8 6 0 5.265240 0.000000 6.194988 9 6 0 6.160358 0.000000 5.129829 10 6 0 5.675607 0.000000 3.824870 11 6 0 4.310556 0.000000 3.572418 12 1 0 3.943548 0.000000 2.557919 13 1 0 6.368620 0.000000 2.991717 14 1 0 7.228043 0.000000 5.315464 15 1 0 5.629570 0.000000 7.215352 16 1 0 3.208506 0.000000 6.782093 17 1 0 1.456216 0.000000 5.489821 18 1 0 -0.005267 0.000000 3.790932 19 8 0 2.248911 0.000000 1.401667 20 6 0 -1.442570 0.000000 -0.459441 21 1 0 -1.480489 0.000000 -1.551131 22 1 0 -1.968655 -0.885487 -0.098316 23 1 0 -1.968655 0.885487 -0.098316 24 1 0 0.540965 0.881178 -0.349356 25 1 0 0.540965 -0.881178 -0.349356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444513 0.000000 3 C 2.377226 1.356930 0.000000 4 C 3.653666 2.305712 1.472740 0.000000 5 C 4.909735 3.626916 2.573160 1.349356 0.000000 6 C 5.744256 4.657233 3.384637 2.611355 1.463122 7 C 7.113319 5.958361 4.739272 3.764480 2.435283 8 C 8.130753 7.092034 5.799588 5.011223 3.732378 9 C 8.017102 7.179060 5.828027 5.373870 4.271593 10 C 6.844685 6.155064 4.801058 4.647981 3.804639 11 C 5.599035 4.807678 3.450758 3.272482 2.556076 12 H 4.701035 4.098201 2.773819 3.054435 2.803578 13 H 7.036864 6.554348 5.237311 5.354212 4.688488 14 H 8.972661 8.199831 6.843988 6.449300 5.354979 15 H 9.152202 8.062425 6.799681 5.904286 4.578836 16 H 7.503210 6.228162 5.142123 3.932374 2.603190 17 H 5.680067 4.299836 3.457313 2.030727 1.087727 18 H 3.791215 2.346704 2.135562 1.083210 2.068782 19 O 2.650511 2.249742 1.212584 2.424378 3.126727 20 C 1.513425 2.388252 3.651211 4.674816 6.009857 21 H 2.143728 3.341075 4.492785 5.646736 6.958677 22 H 2.160421 2.652822 3.939118 4.774363 6.105000 23 H 2.160421 2.652822 3.939118 4.774363 6.105000 24 H 1.091553 2.070396 2.635853 3.982557 5.133533 25 H 1.091553 2.070396 2.635853 3.982557 5.133533 6 7 8 9 10 6 C 0.000000 7 C 1.407526 0.000000 8 C 2.437757 1.386380 0.000000 9 C 2.812584 2.402678 1.391330 0.000000 10 C 2.423644 2.766703 2.405381 1.392085 0.000000 11 C 1.405256 2.410179 2.790931 2.418118 1.388198 12 H 2.149677 3.389912 3.869773 3.395433 2.145971 13 H 3.400736 3.850403 3.387978 2.148231 1.083703 14 H 3.896279 3.386441 2.150850 1.083703 2.152191 15 H 3.415301 2.143556 1.083457 2.152009 3.390795 16 H 2.154367 1.084504 2.138890 3.382811 3.851201 17 H 2.115505 2.487383 3.873749 4.717896 4.536002 18 H 3.500243 4.462164 5.792904 6.309324 5.680975 19 O 3.429783 4.836835 5.663406 5.403574 4.196923 20 C 7.023342 8.342945 9.448606 9.436337 8.308054 21 H 7.874731 9.229958 10.271671 10.149767 8.950480 22 H 7.205906 8.472957 9.629071 9.705589 8.637721 23 H 7.205906 8.472957 9.629071 9.705589 8.637721 24 H 5.809584 7.191544 8.119340 7.897817 6.675716 25 H 5.809584 7.191544 8.119340 7.897817 6.675716 11 12 13 14 15 11 C 0.000000 12 H 1.078844 0.000000 13 H 2.138420 2.463565 0.000000 14 H 3.398520 4.288585 2.477581 0.000000 15 H 3.874373 4.953217 4.287807 2.482880 0.000000 16 H 3.393601 4.287649 4.934903 4.278748 2.459526 17 H 3.438559 3.844850 5.511101 5.774460 4.516010 18 H 4.321352 4.136842 6.423798 7.392224 6.593788 19 O 2.993751 2.051515 4.415910 6.333211 6.725161 20 C 7.025265 6.173713 8.539624 10.417728 10.436361 21 H 7.732203 6.804739 9.068956 11.090025 11.287345 22 H 7.327133 6.541699 8.935466 10.708518 10.583330 23 H 7.327133 6.541699 8.935466 10.708518 10.583330 24 H 5.510590 4.561392 6.775013 8.808159 9.159432 25 H 5.510590 4.561392 6.775013 8.808159 9.159432 16 17 18 19 20 16 H 0.000000 17 H 2.177266 0.000000 18 H 4.390373 2.241016 0.000000 19 O 5.465327 4.164296 3.284799 0.000000 20 C 8.606528 6.617906 4.486816 4.134097 0.000000 21 H 9.561866 7.628842 5.542014 4.756831 1.092348 22 H 8.656045 6.613706 4.445811 4.563102 1.091451 23 H 8.656045 6.613706 4.445811 4.563102 1.091451 24 H 7.664842 5.975796 4.268117 2.599930 2.173247 25 H 7.664842 5.975796 4.268117 2.599930 2.173247 21 22 23 24 25 21 H 0.000000 22 H 1.770046 0.000000 23 H 1.770046 1.770975 0.000000 24 H 2.511377 3.079337 2.522148 0.000000 25 H 2.511377 2.522148 3.079337 1.762355 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 3.653306 1.425839 0.000000 2 8 0 2.274355 1.856082 0.000000 3 6 0 1.341909 0.870280 0.000000 4 6 0 0.000000 1.477110 0.000000 5 6 0 -1.230694 0.923797 0.000000 6 6 0 -1.782456 -0.431298 0.000000 7 6 0 -3.186732 -0.526899 0.000000 8 6 0 -3.829267 -1.755393 0.000000 9 6 0 -3.079099 -2.927165 0.000000 10 6 0 -1.688983 -2.853139 0.000000 11 6 0 -1.041372 -1.625258 0.000000 12 1 0 0.036397 -1.577108 0.000000 13 1 0 -1.100086 -3.762871 0.000000 14 1 0 -3.574348 -3.891084 0.000000 15 1 0 -4.911836 -1.799238 0.000000 16 1 0 -3.777060 0.382859 0.000000 17 1 0 -2.021482 1.670660 0.000000 18 1 0 0.035628 2.559734 0.000000 19 8 0 1.644956 -0.303825 0.000000 20 6 0 4.521193 2.665690 0.000000 21 1 0 5.574619 2.376696 0.000000 22 1 0 4.333171 3.275465 -0.885487 23 1 0 4.333171 3.275465 0.885487 24 1 0 3.825251 0.804993 0.881178 25 1 0 3.825251 0.804993 -0.881178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8140519 0.3138732 0.2833736 ********************************************************************** 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 -- -19.16654 -19.11016 -10.30225 -10.22859 -10.20384 Alpha occ. eigenvalues -- -10.19343 -10.18717 -10.18407 -10.18292 -10.18028 Alpha occ. eigenvalues -- -10.17734 -10.17271 -10.17036 -1.10643 -1.01968 Alpha occ. eigenvalues -- -0.87074 -0.81348 -0.78305 -0.75572 -0.74733 Alpha occ. eigenvalues -- -0.67789 -0.63136 -0.61405 -0.59349 -0.55639 Alpha occ. eigenvalues -- -0.53410 -0.50319 -0.49701 -0.48078 -0.47106 Alpha occ. eigenvalues -- -0.45431 -0.43347 -0.43016 -0.42179 -0.41747 Alpha occ. eigenvalues -- -0.40013 -0.38947 -0.38637 -0.36910 -0.36103 Alpha occ. eigenvalues -- -0.35945 -0.34640 -0.31437 -0.30850 -0.27920 Alpha occ. eigenvalues -- -0.26311 -0.24397 Alpha virt. eigenvalues -- -0.07598 -0.01902 -0.00021 0.00088 0.00769 Alpha virt. eigenvalues -- 0.01391 0.02682 0.03138 0.03954 0.04142 Alpha virt. eigenvalues -- 0.04622 0.05520 0.05574 0.06506 0.07128 Alpha virt. eigenvalues -- 0.07217 0.07584 0.08097 0.08249 0.09385 Alpha virt. eigenvalues -- 0.10046 0.10052 0.10226 0.11663 0.12357 Alpha virt. eigenvalues -- 0.12374 0.13294 0.13842 0.14096 0.14202 Alpha virt. eigenvalues -- 0.14853 0.15704 0.15885 0.16365 0.16697 Alpha virt. eigenvalues -- 0.17146 0.17773 0.17887 0.18669 0.19318 Alpha virt. eigenvalues -- 0.19634 0.20007 0.20549 0.20604 0.20903 Alpha virt. eigenvalues -- 0.21301 0.21452 0.22100 0.22763 0.23027 Alpha virt. eigenvalues -- 0.23329 0.23769 0.24106 0.25200 0.25649 Alpha virt. eigenvalues -- 0.25974 0.26793 0.27579 0.27958 0.28391 Alpha virt. eigenvalues -- 0.28700 0.29464 0.30223 0.30684 0.31272 Alpha virt. eigenvalues -- 0.31381 0.32371 0.33048 0.33431 0.34843 Alpha virt. eigenvalues -- 0.35711 0.36504 0.37291 0.38552 0.39600 Alpha virt. eigenvalues -- 0.40161 0.40879 0.43687 0.45642 0.46510 Alpha virt. eigenvalues -- 0.47397 0.48315 0.48661 0.49435 0.51133 Alpha virt. eigenvalues -- 0.51191 0.51446 0.51924 0.52543 0.53152 Alpha virt. eigenvalues -- 0.53173 0.54466 0.54521 0.55125 0.55226 Alpha virt. eigenvalues -- 0.55957 0.57250 0.57400 0.57631 0.59670 Alpha virt. eigenvalues -- 0.60052 0.60756 0.61464 0.62334 0.62383 Alpha virt. eigenvalues -- 0.63106 0.63987 0.64015 0.64967 0.66360 Alpha virt. eigenvalues -- 0.66625 0.67507 0.68015 0.68953 0.69214 Alpha virt. eigenvalues -- 0.69928 0.71127 0.71609 0.72268 0.73197 Alpha virt. eigenvalues -- 0.75050 0.75102 0.76856 0.78333 0.78970 Alpha virt. eigenvalues -- 0.79216 0.79702 0.80251 0.81369 0.81939 Alpha virt. eigenvalues -- 0.83211 0.83286 0.83580 0.85004 0.86605 Alpha virt. eigenvalues -- 0.86664 0.87661 0.88224 0.90138 0.90365 Alpha virt. eigenvalues -- 0.91589 0.92761 0.93042 0.94593 0.96312 Alpha virt. eigenvalues -- 0.99479 1.00505 1.02235 1.03934 1.05374 Alpha virt. eigenvalues -- 1.07280 1.08280 1.10554 1.11418 1.11459 Alpha virt. eigenvalues -- 1.13316 1.14528 1.15324 1.15488 1.17348 Alpha virt. eigenvalues -- 1.17495 1.19074 1.20277 1.20947 1.21960 Alpha virt. eigenvalues -- 1.22420 1.23841 1.23851 1.25194 1.26239 Alpha virt. eigenvalues -- 1.27764 1.29827 1.32427 1.32466 1.33788 Alpha virt. eigenvalues -- 1.34253 1.36447 1.37548 1.39847 1.40891 Alpha virt. eigenvalues -- 1.44171 1.44226 1.45097 1.47477 1.48493 Alpha virt. eigenvalues -- 1.50589 1.53500 1.54521 1.55624 1.56800 Alpha virt. eigenvalues -- 1.59123 1.59243 1.60070 1.60713 1.62920 Alpha virt. eigenvalues -- 1.64514 1.67443 1.69347 1.70625 1.71521 Alpha virt. eigenvalues -- 1.72776 1.75823 1.75891 1.77660 1.78711 Alpha virt. eigenvalues -- 1.81762 1.84137 1.85611 1.88791 1.90145 Alpha virt. eigenvalues -- 1.92183 1.93847 1.98437 2.00199 2.02093 Alpha virt. eigenvalues -- 2.04684 2.09631 2.13285 2.13506 2.18201 Alpha virt. eigenvalues -- 2.18700 2.20250 2.21368 2.22744 2.23889 Alpha virt. eigenvalues -- 2.25734 2.29924 2.31066 2.33821 2.35466 Alpha virt. eigenvalues -- 2.36948 2.38539 2.39527 2.46412 2.48664 Alpha virt. eigenvalues -- 2.48994 2.56578 2.58293 2.61483 2.63690 Alpha virt. eigenvalues -- 2.64596 2.66231 2.66823 2.68835 2.69939 Alpha virt. eigenvalues -- 2.70978 2.72220 2.73095 2.73393 2.75246 Alpha virt. eigenvalues -- 2.75552 2.76676 2.79933 2.81011 2.82512 Alpha virt. eigenvalues -- 2.83705 2.84317 2.86281 2.87077 2.90249 Alpha virt. eigenvalues -- 2.91769 2.92690 2.95660 2.97015 2.98323 Alpha virt. eigenvalues -- 3.05982 3.06939 3.10063 3.12714 3.12730 Alpha virt. eigenvalues -- 3.13644 3.16227 3.19195 3.19901 3.20437 Alpha virt. eigenvalues -- 3.22808 3.23907 3.26444 3.28230 3.28933 Alpha virt. eigenvalues -- 3.29493 3.30739 3.31346 3.32868 3.33868 Alpha virt. eigenvalues -- 3.34973 3.35788 3.36932 3.39136 3.39504 Alpha virt. eigenvalues -- 3.41078 3.42756 3.43020 3.44590 3.47373 Alpha virt. eigenvalues -- 3.48619 3.49678 3.50719 3.53320 3.54396 Alpha virt. eigenvalues -- 3.55707 3.57042 3.58210 3.58912 3.59236 Alpha virt. eigenvalues -- 3.60139 3.60527 3.62393 3.63086 3.64114 Alpha virt. eigenvalues -- 3.66506 3.69167 3.69189 3.73380 3.74139 Alpha virt. eigenvalues -- 3.75204 3.76344 3.76369 3.77085 3.81282 Alpha virt. eigenvalues -- 3.82873 3.85999 3.88053 3.89121 3.93536 Alpha virt. eigenvalues -- 3.94948 3.96271 3.97389 4.01680 4.07149 Alpha virt. eigenvalues -- 4.10277 4.12019 4.14442 4.20287 4.22723 Alpha virt. eigenvalues -- 4.22731 4.25023 4.44225 4.50399 4.54074 Alpha virt. eigenvalues -- 4.57959 4.66218 4.77177 4.82206 5.01056 Alpha virt. eigenvalues -- 5.05238 5.07310 5.29485 5.36450 5.44664 Alpha virt. eigenvalues -- 5.82316 6.12908 6.77769 6.94696 6.95026 Alpha virt. eigenvalues -- 7.00480 7.06762 7.12371 7.24764 7.27189 Alpha virt. eigenvalues -- 7.47482 7.51409 23.68514 23.86693 23.92791 Alpha virt. eigenvalues -- 23.99483 24.01859 24.04683 24.08397 24.11671 Alpha virt. eigenvalues -- 24.15070 24.18124 24.26680 50.01649 50.04237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215995 0.109272 -0.039681 -0.154593 -0.030017 -0.015439 2 O 0.109272 8.366046 0.139774 -0.035096 -0.000729 0.013952 3 C -0.039681 0.139774 6.063091 -0.109715 0.102373 -0.956991 4 C -0.154593 -0.035096 -0.109715 5.895844 0.430141 0.017959 5 C -0.030017 -0.000729 0.102373 0.430141 7.842600 -1.947960 6 C -0.015439 0.013952 -0.956991 0.017959 -1.947960 8.410412 7 C -0.002924 -0.004366 -0.108349 -0.563091 0.209277 -0.704274 8 C -0.000761 -0.000410 0.010417 0.087061 -0.110143 0.045993 9 C 0.000131 -0.000264 -0.022356 -0.060657 -0.273156 -0.555286 10 C 0.001148 -0.000452 0.085897 0.273679 0.957583 0.093766 11 C -0.011153 -0.001879 0.053577 0.017745 -1.242623 0.491900 12 H -0.000851 0.000715 -0.008970 -0.006799 -0.011743 -0.004651 13 H 0.000002 -0.000001 0.000653 0.000974 0.000845 0.034687 14 H 0.000001 0.000000 0.000106 -0.000038 0.002492 0.002870 15 H 0.000000 0.000000 -0.000181 -0.000452 -0.001558 0.019945 16 H 0.000010 0.000009 0.000340 -0.000637 0.019543 -0.112088 17 H -0.000123 -0.000965 0.020735 -0.026163 0.457235 -0.178301 18 H 0.005730 0.010884 -0.051536 0.401921 -0.053785 0.020456 19 O -0.062476 -0.072395 0.318572 0.095181 0.044192 -0.050194 20 C 0.048234 -0.045893 0.112662 -0.039729 0.000630 -0.008613 21 H -0.058895 0.011458 0.004760 0.001258 0.000167 0.000191 22 H -0.026690 -0.001006 -0.008785 0.002137 -0.000078 0.000147 23 H -0.026690 -0.001006 -0.008785 0.002137 -0.000078 0.000147 24 H 0.436654 -0.034967 -0.029094 0.018994 -0.000906 0.002701 25 H 0.436654 -0.034967 -0.029094 0.018994 -0.000906 0.002701 7 8 9 10 11 12 1 C -0.002924 -0.000761 0.000131 0.001148 -0.011153 -0.000851 2 O -0.004366 -0.000410 -0.000264 -0.000452 -0.001879 0.000715 3 C -0.108349 0.010417 -0.022356 0.085897 0.053577 -0.008970 4 C -0.563091 0.087061 -0.060657 0.273679 0.017745 -0.006799 5 C 0.209277 -0.110143 -0.273156 0.957583 -1.242623 -0.011743 6 C -0.704274 0.045993 -0.555286 0.093766 0.491900 -0.004651 7 C 7.539473 0.044881 0.518594 -1.583700 0.347547 0.039382 8 C 0.044881 5.512526 0.278882 0.436083 -0.417576 -0.010747 9 C 0.518594 0.278882 5.506042 -0.724741 1.103964 0.022506 10 C -1.583700 0.436083 -0.724741 9.935801 -3.544174 -0.148814 11 C 0.347547 -0.417576 1.103964 -3.544174 9.478050 0.453370 12 H 0.039382 -0.010747 0.022506 -0.148814 0.453370 0.508452 13 H -0.011213 0.029081 -0.086728 0.482785 -0.113408 -0.004415 14 H 0.019452 -0.071560 0.424853 -0.048219 0.005649 -0.000328 15 H -0.022313 0.393392 -0.062781 0.015303 -0.003661 0.000102 16 H 0.434391 -0.027852 0.021233 -0.001601 -0.008027 -0.000420 17 H 0.060083 0.019618 0.000885 -0.007981 -0.034577 -0.000132 18 H 0.005049 -0.000318 -0.000003 0.002409 -0.002465 -0.000254 19 O -0.022261 -0.000207 -0.009338 0.114095 -0.126961 0.007928 20 C -0.001178 -0.000040 0.000044 0.001675 0.008827 -0.000294 21 H 0.000009 0.000000 0.000000 -0.000025 -0.000144 0.000000 22 H -0.000019 0.000000 0.000001 0.000004 0.000052 0.000000 23 H -0.000019 0.000000 0.000001 0.000004 0.000052 0.000000 24 H -0.000216 -0.000023 0.000077 -0.000288 0.000213 -0.000089 25 H -0.000216 -0.000023 0.000077 -0.000288 0.000213 -0.000089 13 14 15 16 17 18 1 C 0.000002 0.000001 0.000000 0.000010 -0.000123 0.005730 2 O -0.000001 0.000000 0.000000 0.000009 -0.000965 0.010884 3 C 0.000653 0.000106 -0.000181 0.000340 0.020735 -0.051536 4 C 0.000974 -0.000038 -0.000452 -0.000637 -0.026163 0.401921 5 C 0.000845 0.002492 -0.001558 0.019543 0.457235 -0.053785 6 C 0.034687 0.002870 0.019945 -0.112088 -0.178301 0.020456 7 C -0.011213 0.019452 -0.022313 0.434391 0.060083 0.005049 8 C 0.029081 -0.071560 0.393392 -0.027852 0.019618 -0.000318 9 C -0.086728 0.424853 -0.062781 0.021233 0.000885 -0.000003 10 C 0.482785 -0.048219 0.015303 -0.001601 -0.007981 0.002409 11 C -0.113408 0.005649 -0.003661 -0.008027 -0.034577 -0.002465 12 H -0.004415 -0.000328 0.000102 -0.000420 -0.000132 -0.000254 13 H 0.584361 -0.005605 -0.000427 0.000099 0.000031 -0.000001 14 H -0.005605 0.588911 -0.005600 -0.000411 -0.000004 0.000000 15 H -0.000427 -0.005600 0.589811 -0.006503 -0.000088 -0.000001 16 H 0.000099 -0.000411 -0.006503 0.587568 0.008394 -0.000117 17 H 0.000031 -0.000004 -0.000088 0.008394 0.608797 -0.015371 18 H -0.000001 0.000000 -0.000001 -0.000117 -0.015371 0.576148 19 O -0.000091 0.000008 -0.000002 0.000046 -0.000244 0.004508 20 C -0.000001 0.000000 0.000000 -0.000002 -0.000001 -0.003121 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 24 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000019 25 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000019 19 20 21 22 23 24 1 C -0.062476 0.048234 -0.058895 -0.026690 -0.026690 0.436654 2 O -0.072395 -0.045893 0.011458 -0.001006 -0.001006 -0.034967 3 C 0.318572 0.112662 0.004760 -0.008785 -0.008785 -0.029094 4 C 0.095181 -0.039729 0.001258 0.002137 0.002137 0.018994 5 C 0.044192 0.000630 0.000167 -0.000078 -0.000078 -0.000906 6 C -0.050194 -0.008613 0.000191 0.000147 0.000147 0.002701 7 C -0.022261 -0.001178 0.000009 -0.000019 -0.000019 -0.000216 8 C -0.000207 -0.000040 0.000000 0.000000 0.000000 -0.000023 9 C -0.009338 0.000044 0.000000 0.000001 0.000001 0.000077 10 C 0.114095 0.001675 -0.000025 0.000004 0.000004 -0.000288 11 C -0.126961 0.008827 -0.000144 0.000052 0.000052 0.000213 12 H 0.007928 -0.000294 0.000000 0.000000 0.000000 -0.000089 13 H -0.000091 -0.000001 0.000000 0.000000 0.000000 0.000000 14 H 0.000008 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 0.000046 -0.000002 0.000000 0.000000 0.000000 0.000000 17 H -0.000244 -0.000001 0.000000 0.000000 0.000000 -0.000001 18 H 0.004508 -0.003121 -0.000003 0.000006 0.000006 0.000019 19 O 8.241866 0.008070 0.000426 -0.000338 -0.000338 -0.004469 20 C 0.008070 5.249126 0.418899 0.412665 0.412665 -0.038306 21 H 0.000426 0.418899 0.555760 -0.027235 -0.027235 -0.003234 22 H -0.000338 0.412665 -0.027235 0.557992 -0.032187 0.006931 23 H -0.000338 0.412665 -0.027235 -0.032187 0.557992 -0.007593 24 H -0.004469 -0.038306 -0.003234 0.006931 -0.007593 0.568343 25 H -0.004469 -0.038306 -0.003234 -0.007593 0.006931 -0.043215 25 1 C 0.436654 2 O -0.034967 3 C -0.029094 4 C 0.018994 5 C -0.000906 6 C 0.002701 7 C -0.000216 8 C -0.000023 9 C 0.000077 10 C -0.000288 11 C 0.000213 12 H -0.000089 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H -0.000001 18 H 0.000019 19 O -0.004469 20 C -0.038306 21 H -0.003234 22 H -0.007593 23 H 0.006931 24 H -0.043215 25 H 0.568343 Mulliken charges: 1 1 C 0.176464 2 O -0.417713 3 C 0.460579 4 C -0.267055 5 C -0.393396 6 C 1.375968 7 C -0.193998 8 C -0.218273 9 C -0.081980 10 C -0.339948 11 C -0.454509 12 H 0.166142 13 H 0.088371 14 H 0.087422 15 H 0.085015 16 H 0.086024 17 H 0.088173 18 H 0.099819 19 O -0.481108 20 C -0.498010 21 H 0.127078 22 H 0.123997 23 H 0.123997 24 H 0.128470 25 H 0.128470 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.433405 2 O -0.417713 3 C 0.460579 4 C -0.167236 5 C -0.305223 6 C 1.375968 7 C -0.107973 8 C -0.133258 9 C 0.005441 10 C -0.251577 11 C -0.288367 19 O -0.481108 20 C -0.122938 Electronic spatial extent (au): = 3758.7543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3833 Y= 0.9297 Z= 0.0000 Tot= 1.0056 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.6262 YY= -71.5837 ZZ= -80.8319 XY= 4.5299 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.0544 YY= 0.0969 ZZ= -9.1513 XY= 4.5299 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.9707 YYY= -12.6545 ZZZ= 0.0000 XYY= -5.3853 XXY= 13.4938 XXZ= 0.0000 XZZ= 20.2885 YZZ= 9.2887 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3075.2479 YYYY= -1531.6411 ZZZZ= -104.6624 XXXY= -742.6480 XXXZ= 0.0000 YYYX= -819.8939 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -781.4959 XXZZ= -619.4064 YYZZ= -308.0647 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -301.9926 N-N= 7.165720053536D+02 E-N=-2.777851830244D+03 KE= 5.746449010800D+02 Symmetry A' KE= 5.536372522480D+02 Symmetry A" KE= 2.100764883201D+01 B after Tr= 0.000053 0.000000 0.000194 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 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=1.44451273 B2=1.35693033 B3=1.47274022 B4=1.34935595 B5=1.46312215 B6=1.40752582 B7=1.38638003 B8=1.39132984 B9=1.39208511 B10=1.40525638 B11=1.07884388 B12=1.08370276 B13=1.08370275 B14=1.08345723 B15=1.08450352 B16=1.08772713 B17=1.08320972 B18=1.21258367 B19=1.51342549 B20=1.09234761 B21=1.09145105 B22=1.09145105 B23=1.09155335 B24=1.09155335 A1=116.07841143 A2=109.07354674 A3=131.45844705 A4=136.3633899 A5=116.04958037 A6=121.50533437 A7=119.76189303 A8=119.57918309 A9=117.93308475 A10=119.26969913 A11=119.27562062 A12=120.17914226 A13=120.30811154 A14=119.41032765 A15=111.20869919 A16=116.09327643 A17=128.80584183 A18=107.66344927 A19=109.65081181 A20=111.03291595 A21=111.03291595 A22=108.64962779 A23=108.64962779 D1=180. D2=180. D3=0. D4=180. D5=180. D6=0. D7=0. D8=0. D9=180. D10=180. D11=180. D12=180. D13=180. D14=0. D15=180. D16=0. D17=180. D18=180. D19=-60.36638883 D20=60.36638883 D21=-58.43061954 D22=58.43061954 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C11H12O2\ZDANOVSKAIA\24 -May-2017\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\cis-Et hyl cinnamate\\0,1\C,-0.0005066159,-0.0000000005,-0.0002572936\O,-0.00 04566752,0.0000000002,1.4442554317\C,1.2183496505,0.0000000002,2.04072 09134\C,1.0387941931,0.000000001,3.5024745185\C,1.9335863566,0.0000000 012,4.5124787079\C,3.39152417,0.0000000009,4.6355386656\C,3.901089411, 0.0000000014,5.9475875193\C,5.2652123709,0.0000000011,6.1950104882\C,6 .1603298352,0.0000000004,5.1298516087\C,5.6755786824,-0.0000000002,3.8 248928804\C,4.310528217,0.0000000001,3.5724408023\H,3.9435199506,-0.00 00000003,2.5579413989\H,6.3685913972,-0.0000000008,2.9917391979\H,7.22 80148877,0.0000000002,5.3154864077\H,5.6295418363,0.0000000016,7.21537 49422\H,3.2084774205,0.000000002,6.7821152394\H,1.4561880008,0.0000000 018,5.4898430813\H,-0.0052950979,0.0000000014,3.7909547583\O,2.2488826 624,-0.0000000004,1.4016897162\C,-1.4425978943,-0.0000000003,-0.459418 9693\H,-1.4805172308,-0.0000000009,-1.5511082267\H,-1.9686835563,-0.88 54873708,-0.098293799\H,-1.9686835558,0.8854873707,-0.0982937999\H,0.5 409365262,0.8811776981,-0.34933307\H,0.5409365257,-0.8811776998,-0.349 3330692\\Version=EM64L-G09RevD.01\State=1-A'\HF=-577.0177585\RMSD=6.97 9e-09\RMSF=4.122e-06\Dipole=-0.304239,0.,0.2529101\Quadrupole=2.578321 6,-6.8037936,4.225472,0.,4.6639081,0.\PG=CS [SG(C11H8O2),X(H4)]\\@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 1 hours 12 minutes 17.2 seconds. File lengths (MBytes): RWF= 108 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Wed May 24 09:45:57 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-13362/124580/Gau-9705.chk" ------------------- cis-Ethyl cinnamate ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.000478497,-0.0000000005,-0.0002797785 O,0,-0.0004285563,0.0000000002,1.4442329468 C,0,1.2183777694,0.0000000002,2.0406984285 C,0,1.0388223119,0.000000001,3.5024520336 C,0,1.9336144754,0.0000000012,4.512456223 C,0,3.3915522889,0.0000000009,4.6355161807 C,0,3.9011175299,0.0000000014,5.9475650344 C,0,5.2652404897,0.0000000012,6.1949880033 C,0,6.1603579541,0.0000000004,5.1298291237 C,0,5.6756068013,-0.0000000001,3.8248703955 C,0,4.3105563358,0.0000000001,3.5724183174 H,0,3.9435480695,-0.0000000003,2.557918914 H,0,6.368619516,-0.0000000008,2.991716713 H,0,7.2280430066,0.0000000002,5.3154639228 H,0,5.6295699552,0.0000000016,7.2153524573 H,0,3.2085055393,0.000000002,6.7820927544 H,0,1.4562161197,0.0000000019,5.4898205964 H,0,-0.0052669791,0.0000000014,3.7909322734 O,0,2.2489107812,-0.0000000004,1.4016672313 C,0,-1.4425697754,-0.0000000003,-0.4594414542 H,0,-1.4804891119,-0.0000000009,-1.5511307117 H,0,-1.9686554374,-0.8854873707,-0.0983162839 H,0,-1.9686554369,0.8854873707,-0.0983162848 H,0,0.540964645,0.8811776981,-0.349355555 H,0,0.5409646446,-0.8811776998,-0.3493555541 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4445 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.5134 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.0916 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.0916 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3569 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4727 calculate D2E/DX2 analytically ! ! R7 R(3,19) 1.2126 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3494 calculate D2E/DX2 analytically ! ! R9 R(4,18) 1.0832 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4631 calculate D2E/DX2 analytically ! ! R11 R(5,17) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4053 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3864 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3913 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.0835 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3921 calculate D2E/DX2 analytically ! ! R19 R(9,14) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.3882 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.0837 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.0788 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0923 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) 107.6634 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 108.6496 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 108.6496 calculate D2E/DX2 analytically ! ! A4 A(20,1,24) 112.063 calculate D2E/DX2 analytically ! ! A5 A(20,1,25) 112.063 calculate D2E/DX2 analytically ! ! A6 A(24,1,25) 107.66 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.0784 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 109.0735 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 122.1206 calculate D2E/DX2 analytically ! ! A10 A(4,3,19) 128.8058 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 131.4584 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 112.4483 calculate D2E/DX2 analytically ! ! A13 A(5,4,18) 116.0933 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 136.3634 calculate D2E/DX2 analytically ! ! A15 A(4,5,17) 112.4279 calculate D2E/DX2 analytically ! ! A16 A(6,5,17) 111.2087 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 116.0496 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 126.0173 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 117.9331 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.5053 calculate D2E/DX2 analytically ! ! A21 A(6,7,16) 119.0843 calculate D2E/DX2 analytically ! ! A22 A(8,7,16) 119.4103 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 119.7619 calculate D2E/DX2 analytically ! ! A24 A(7,8,15) 119.93 calculate D2E/DX2 analytically ! ! A25 A(9,8,15) 120.3081 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 119.5792 calculate D2E/DX2 analytically ! ! A27 A(8,9,14) 120.1791 calculate D2E/DX2 analytically ! ! A28 A(10,9,14) 120.2417 calculate D2E/DX2 analytically ! ! A29 A(9,10,11) 120.8563 calculate D2E/DX2 analytically ! ! A30 A(9,10,13) 119.8681 calculate D2E/DX2 analytically ! ! A31 A(11,10,13) 119.2756 calculate D2E/DX2 analytically ! ! A32 A(6,11,10) 120.3642 calculate D2E/DX2 analytically ! ! A33 A(6,11,12) 119.2697 calculate D2E/DX2 analytically ! ! A34 A(10,11,12) 120.3661 calculate D2E/DX2 analytically ! ! A35 A(1,20,21) 109.6508 calculate D2E/DX2 analytically ! ! A36 A(1,20,22) 111.0329 calculate D2E/DX2 analytically ! ! A37 A(1,20,23) 111.0329 calculate D2E/DX2 analytically ! ! A38 A(21,20,22) 108.2966 calculate D2E/DX2 analytically ! ! A39 A(21,20,23) 108.2966 calculate D2E/DX2 analytically ! ! A40 A(22,20,23) 108.445 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(24,1,2,3) -58.4306 calculate D2E/DX2 analytically ! ! D3 D(25,1,2,3) 58.4306 calculate D2E/DX2 analytically ! ! D4 D(2,1,20,21) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,20,22) -60.3664 calculate D2E/DX2 analytically ! ! D6 D(2,1,20,23) 60.3664 calculate D2E/DX2 analytically ! ! D7 D(24,1,20,21) 60.5815 calculate D2E/DX2 analytically ! ! D8 D(24,1,20,22) -179.7848 calculate D2E/DX2 analytically ! ! D9 D(24,1,20,23) -59.0521 calculate D2E/DX2 analytically ! ! D10 D(25,1,20,21) -60.5815 calculate D2E/DX2 analytically ! ! D11 D(25,1,20,22) 59.0521 calculate D2E/DX2 analytically ! ! D12 D(25,1,20,23) 179.7848 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) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,17) 180.0 calculate D2E/DX2 analytically ! ! D21 D(18,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(18,4,5,17) 0.0 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 -0.000478 0.000000 -0.000280 2 8 0 -0.000429 0.000000 1.444233 3 6 0 1.218378 0.000000 2.040698 4 6 0 1.038822 0.000000 3.502452 5 6 0 1.933614 0.000000 4.512456 6 6 0 3.391552 0.000000 4.635516 7 6 0 3.901118 0.000000 5.947565 8 6 0 5.265240 0.000000 6.194988 9 6 0 6.160358 0.000000 5.129829 10 6 0 5.675607 0.000000 3.824870 11 6 0 4.310556 0.000000 3.572418 12 1 0 3.943548 0.000000 2.557919 13 1 0 6.368620 0.000000 2.991717 14 1 0 7.228043 0.000000 5.315464 15 1 0 5.629570 0.000000 7.215352 16 1 0 3.208506 0.000000 6.782093 17 1 0 1.456216 0.000000 5.489821 18 1 0 -0.005267 0.000000 3.790932 19 8 0 2.248911 0.000000 1.401667 20 6 0 -1.442570 0.000000 -0.459441 21 1 0 -1.480489 0.000000 -1.551131 22 1 0 -1.968655 -0.885487 -0.098316 23 1 0 -1.968655 0.885487 -0.098316 24 1 0 0.540965 0.881178 -0.349356 25 1 0 0.540965 -0.881178 -0.349356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444513 0.000000 3 C 2.377226 1.356930 0.000000 4 C 3.653666 2.305712 1.472740 0.000000 5 C 4.909735 3.626916 2.573160 1.349356 0.000000 6 C 5.744256 4.657233 3.384637 2.611355 1.463122 7 C 7.113319 5.958361 4.739272 3.764480 2.435283 8 C 8.130753 7.092034 5.799588 5.011223 3.732378 9 C 8.017102 7.179060 5.828027 5.373870 4.271593 10 C 6.844685 6.155064 4.801058 4.647981 3.804639 11 C 5.599035 4.807678 3.450758 3.272482 2.556076 12 H 4.701035 4.098201 2.773819 3.054435 2.803578 13 H 7.036864 6.554348 5.237311 5.354212 4.688488 14 H 8.972661 8.199831 6.843988 6.449300 5.354979 15 H 9.152202 8.062425 6.799681 5.904286 4.578836 16 H 7.503210 6.228162 5.142123 3.932374 2.603190 17 H 5.680067 4.299836 3.457313 2.030727 1.087727 18 H 3.791215 2.346704 2.135562 1.083210 2.068782 19 O 2.650511 2.249742 1.212584 2.424378 3.126727 20 C 1.513425 2.388252 3.651211 4.674816 6.009857 21 H 2.143728 3.341075 4.492785 5.646736 6.958677 22 H 2.160421 2.652822 3.939118 4.774363 6.105000 23 H 2.160421 2.652822 3.939118 4.774363 6.105000 24 H 1.091553 2.070396 2.635853 3.982557 5.133533 25 H 1.091553 2.070396 2.635853 3.982557 5.133533 6 7 8 9 10 6 C 0.000000 7 C 1.407526 0.000000 8 C 2.437757 1.386380 0.000000 9 C 2.812584 2.402678 1.391330 0.000000 10 C 2.423644 2.766703 2.405381 1.392085 0.000000 11 C 1.405256 2.410179 2.790931 2.418118 1.388198 12 H 2.149677 3.389912 3.869773 3.395433 2.145971 13 H 3.400736 3.850403 3.387978 2.148231 1.083703 14 H 3.896279 3.386441 2.150850 1.083703 2.152191 15 H 3.415301 2.143556 1.083457 2.152009 3.390795 16 H 2.154367 1.084504 2.138890 3.382811 3.851201 17 H 2.115505 2.487383 3.873749 4.717896 4.536002 18 H 3.500243 4.462164 5.792904 6.309324 5.680975 19 O 3.429783 4.836835 5.663406 5.403574 4.196923 20 C 7.023342 8.342945 9.448606 9.436337 8.308054 21 H 7.874731 9.229958 10.271671 10.149767 8.950480 22 H 7.205906 8.472957 9.629071 9.705589 8.637721 23 H 7.205906 8.472957 9.629071 9.705589 8.637721 24 H 5.809584 7.191544 8.119340 7.897817 6.675716 25 H 5.809584 7.191544 8.119340 7.897817 6.675716 11 12 13 14 15 11 C 0.000000 12 H 1.078844 0.000000 13 H 2.138420 2.463565 0.000000 14 H 3.398520 4.288585 2.477581 0.000000 15 H 3.874373 4.953217 4.287807 2.482880 0.000000 16 H 3.393601 4.287649 4.934903 4.278748 2.459526 17 H 3.438559 3.844850 5.511101 5.774460 4.516010 18 H 4.321352 4.136842 6.423798 7.392224 6.593788 19 O 2.993751 2.051515 4.415910 6.333211 6.725161 20 C 7.025265 6.173713 8.539624 10.417728 10.436361 21 H 7.732203 6.804739 9.068956 11.090025 11.287345 22 H 7.327133 6.541699 8.935466 10.708518 10.583330 23 H 7.327133 6.541699 8.935466 10.708518 10.583330 24 H 5.510590 4.561392 6.775013 8.808159 9.159432 25 H 5.510590 4.561392 6.775013 8.808159 9.159432 16 17 18 19 20 16 H 0.000000 17 H 2.177266 0.000000 18 H 4.390373 2.241016 0.000000 19 O 5.465327 4.164296 3.284799 0.000000 20 C 8.606528 6.617906 4.486816 4.134097 0.000000 21 H 9.561866 7.628842 5.542014 4.756831 1.092348 22 H 8.656045 6.613706 4.445811 4.563102 1.091451 23 H 8.656045 6.613706 4.445811 4.563102 1.091451 24 H 7.664842 5.975796 4.268117 2.599930 2.173247 25 H 7.664842 5.975796 4.268117 2.599930 2.173247 21 22 23 24 25 21 H 0.000000 22 H 1.770046 0.000000 23 H 1.770046 1.770975 0.000000 24 H 2.511377 3.079337 2.522148 0.000000 25 H 2.511377 2.522148 3.079337 1.762355 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 3.653306 1.425839 0.000000 2 8 0 2.274355 1.856082 0.000000 3 6 0 1.341909 0.870280 0.000000 4 6 0 0.000000 1.477110 0.000000 5 6 0 -1.230694 0.923797 0.000000 6 6 0 -1.782456 -0.431298 0.000000 7 6 0 -3.186732 -0.526899 0.000000 8 6 0 -3.829267 -1.755393 0.000000 9 6 0 -3.079099 -2.927165 0.000000 10 6 0 -1.688983 -2.853139 0.000000 11 6 0 -1.041372 -1.625258 0.000000 12 1 0 0.036397 -1.577108 0.000000 13 1 0 -1.100086 -3.762871 0.000000 14 1 0 -3.574348 -3.891084 0.000000 15 1 0 -4.911836 -1.799238 0.000000 16 1 0 -3.777060 0.382859 0.000000 17 1 0 -2.021482 1.670660 0.000000 18 1 0 0.035628 2.559734 0.000000 19 8 0 1.644956 -0.303825 0.000000 20 6 0 4.521193 2.665690 0.000000 21 1 0 5.574619 2.376696 0.000000 22 1 0 4.333171 3.275465 -0.885487 23 1 0 4.333171 3.275465 0.885487 24 1 0 3.825251 0.804993 0.881178 25 1 0 3.825251 0.804993 -0.881178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8140519 0.3138732 0.2833736 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 716.5720053536 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= 1.54D-06 NBF= 299 124 NBsUse= 422 1.00D-06 EigRej= 8.28D-07 NBFU= 298 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/124580/Gau-9705.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) = -577.017758465 A.U. after 1 cycles NFock= 1 Conv=0.38D-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 0.20219795D+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= 2.46D+02 1.03D+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= 5.52D+01 1.50D+00. 72 vectors produced by pass 2 Test12= 2.45D-14 1.39D-09 XBig12= 7.34D-01 1.14D-01. 72 vectors produced by pass 3 Test12= 2.45D-14 1.39D-09 XBig12= 2.95D-03 5.61D-03. 72 vectors produced by pass 4 Test12= 2.45D-14 1.39D-09 XBig12= 9.79D-06 2.96D-04. 68 vectors produced by pass 5 Test12= 2.45D-14 1.39D-09 XBig12= 1.34D-08 1.26D-05. 26 vectors produced by pass 6 Test12= 2.45D-14 1.39D-09 XBig12= 1.91D-11 5.11D-07. 18 vectors produced by pass 7 Test12= 2.45D-14 1.39D-09 XBig12= 2.79D-12 3.84D-07. 15 vectors produced by pass 8 Test12= 2.45D-14 1.39D-09 XBig12= 2.11D-13 6.74D-08. 9 vectors produced by pass 9 Test12= 2.45D-14 1.39D-09 XBig12= 5.96D-15 1.22D-08. 9 vectors produced by pass 10 Test12= 2.45D-14 1.39D-09 XBig12= 3.76D-14 2.22D-08. 8 vectors produced by pass 11 Test12= 2.45D-14 1.39D-09 XBig12= 4.43D-15 7.16D-09. 8 vectors produced by pass 12 Test12= 2.45D-14 1.39D-09 XBig12= 4.32D-14 2.47D-08. 7 vectors produced by pass 13 Test12= 2.45D-14 1.39D-09 XBig12= 7.22D-15 9.09D-09. 7 vectors produced by pass 14 Test12= 2.45D-14 1.39D-09 XBig12= 1.84D-14 1.49D-08. 7 vectors produced by pass 15 Test12= 2.45D-14 1.39D-09 XBig12= 2.23D-14 1.65D-08. 4 vectors produced by pass 16 Test12= 2.45D-14 1.39D-09 XBig12= 2.18D-15 5.13D-09. 4 vectors produced by pass 17 Test12= 2.45D-14 1.39D-09 XBig12= 3.88D-14 1.97D-08. 4 vectors produced by pass 18 Test12= 2.45D-14 1.39D-09 XBig12= 9.18D-15 1.19D-08. 4 vectors produced by pass 19 Test12= 2.45D-14 1.39D-09 XBig12= 1.36D-14 1.18D-08. 4 vectors produced by pass 20 Test12= 2.45D-14 1.39D-09 XBig12= 1.24D-14 1.13D-08. 4 vectors produced by pass 21 Test12= 2.45D-14 1.39D-09 XBig12= 2.36D-14 1.61D-08. 4 vectors produced by pass 22 Test12= 2.45D-14 1.39D-09 XBig12= 6.19D-15 6.15D-09. 4 vectors produced by pass 23 Test12= 2.45D-14 1.39D-09 XBig12= 2.79D-14 2.36D-08. 3 vectors produced by pass 24 Test12= 2.45D-14 1.39D-09 XBig12= 1.13D-14 1.22D-08. 3 vectors produced by pass 25 Test12= 2.45D-14 1.39D-09 XBig12= 1.29D-14 1.25D-08. 3 vectors produced by pass 26 Test12= 2.45D-14 1.39D-09 XBig12= 1.48D-14 1.08D-08. 3 vectors produced by pass 27 Test12= 2.45D-14 1.39D-09 XBig12= 1.51D-14 1.13D-08. 3 vectors produced by pass 28 Test12= 2.45D-14 1.39D-09 XBig12= 2.61D-15 4.88D-09. 3 vectors produced by pass 29 Test12= 2.45D-14 1.39D-09 XBig12= 2.90D-14 1.70D-08. 3 vectors produced by pass 30 Test12= 2.45D-14 1.39D-09 XBig12= 6.09D-15 8.25D-09. 3 vectors produced by pass 31 Test12= 2.45D-14 1.39D-09 XBig12= 1.32D-14 9.24D-09. 3 vectors produced by pass 32 Test12= 2.45D-14 1.39D-09 XBig12= 1.66D-14 1.18D-08. 3 vectors produced by pass 33 Test12= 2.45D-14 1.39D-09 XBig12= 9.02D-15 1.06D-08. 3 vectors produced by pass 34 Test12= 2.45D-14 1.39D-09 XBig12= 9.74D-15 8.78D-09. 3 vectors produced by pass 35 Test12= 2.45D-14 1.39D-09 XBig12= 2.21D-14 1.26D-08. 3 vectors produced by pass 36 Test12= 2.45D-14 1.39D-09 XBig12= 3.81D-15 6.74D-09. 3 vectors produced by pass 37 Test12= 2.45D-14 1.39D-09 XBig12= 1.82D-14 1.31D-08. 3 vectors produced by pass 38 Test12= 2.45D-14 1.39D-09 XBig12= 4.06D-15 6.54D-09. 3 vectors produced by pass 39 Test12= 2.45D-14 1.39D-09 XBig12= 1.12D-14 8.94D-09. 3 vectors produced by pass 40 Test12= 2.45D-14 1.39D-09 XBig12= 5.41D-15 7.05D-09. 3 vectors produced by pass 41 Test12= 2.45D-14 1.39D-09 XBig12= 5.37D-15 5.90D-09. 3 vectors produced by pass 42 Test12= 2.45D-14 1.39D-09 XBig12= 1.29D-14 9.61D-09. 3 vectors produced by pass 43 Test12= 2.45D-14 1.39D-09 XBig12= 9.90D-15 8.76D-09. 3 vectors produced by pass 44 Test12= 2.45D-14 1.39D-09 XBig12= 4.70D-15 6.33D-09. 3 vectors produced by pass 45 Test12= 2.45D-14 1.39D-09 XBig12= 4.53D-15 5.63D-09. 3 vectors produced by pass 46 Test12= 2.45D-14 1.39D-09 XBig12= 8.42D-15 7.28D-09. 3 vectors produced by pass 47 Test12= 2.45D-14 1.39D-09 XBig12= 1.43D-14 9.48D-09. 3 vectors produced by pass 48 Test12= 2.45D-14 1.39D-09 XBig12= 3.52D-15 6.28D-09. 3 vectors produced by pass 49 Test12= 2.45D-14 1.39D-09 XBig12= 4.89D-15 7.07D-09. 3 vectors produced by pass 50 Test12= 2.45D-14 1.39D-09 XBig12= 1.22D-14 8.41D-09. 2 vectors produced by pass 51 Test12= 2.45D-14 1.39D-09 XBig12= 2.61D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 657 with 72 vectors. Isotropic polarizability for W= 0.000000 151.35 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 -- -19.16654 -19.11016 -10.30225 -10.22859 -10.20384 Alpha occ. eigenvalues -- -10.19343 -10.18717 -10.18407 -10.18292 -10.18028 Alpha occ. eigenvalues -- -10.17734 -10.17271 -10.17036 -1.10643 -1.01968 Alpha occ. eigenvalues -- -0.87074 -0.81348 -0.78305 -0.75572 -0.74733 Alpha occ. eigenvalues -- -0.67789 -0.63136 -0.61405 -0.59349 -0.55639 Alpha occ. eigenvalues -- -0.53410 -0.50319 -0.49701 -0.48078 -0.47106 Alpha occ. eigenvalues -- -0.45431 -0.43347 -0.43016 -0.42179 -0.41747 Alpha occ. eigenvalues -- -0.40013 -0.38947 -0.38637 -0.36910 -0.36103 Alpha occ. eigenvalues -- -0.35945 -0.34640 -0.31437 -0.30850 -0.27920 Alpha occ. eigenvalues -- -0.26311 -0.24397 Alpha virt. eigenvalues -- -0.07598 -0.01902 -0.00021 0.00088 0.00769 Alpha virt. eigenvalues -- 0.01391 0.02682 0.03138 0.03954 0.04142 Alpha virt. eigenvalues -- 0.04622 0.05520 0.05574 0.06506 0.07128 Alpha virt. eigenvalues -- 0.07217 0.07584 0.08097 0.08249 0.09385 Alpha virt. eigenvalues -- 0.10046 0.10052 0.10226 0.11663 0.12357 Alpha virt. eigenvalues -- 0.12374 0.13294 0.13842 0.14096 0.14202 Alpha virt. eigenvalues -- 0.14853 0.15704 0.15885 0.16365 0.16697 Alpha virt. eigenvalues -- 0.17146 0.17773 0.17887 0.18669 0.19318 Alpha virt. eigenvalues -- 0.19634 0.20007 0.20549 0.20604 0.20903 Alpha virt. eigenvalues -- 0.21301 0.21452 0.22100 0.22763 0.23027 Alpha virt. eigenvalues -- 0.23329 0.23769 0.24106 0.25200 0.25649 Alpha virt. eigenvalues -- 0.25974 0.26793 0.27579 0.27958 0.28391 Alpha virt. eigenvalues -- 0.28700 0.29464 0.30223 0.30684 0.31272 Alpha virt. eigenvalues -- 0.31381 0.32371 0.33048 0.33431 0.34843 Alpha virt. eigenvalues -- 0.35711 0.36504 0.37291 0.38552 0.39600 Alpha virt. eigenvalues -- 0.40161 0.40879 0.43687 0.45642 0.46510 Alpha virt. eigenvalues -- 0.47397 0.48315 0.48661 0.49435 0.51133 Alpha virt. eigenvalues -- 0.51191 0.51446 0.51924 0.52543 0.53152 Alpha virt. eigenvalues -- 0.53173 0.54466 0.54521 0.55125 0.55226 Alpha virt. eigenvalues -- 0.55957 0.57250 0.57400 0.57631 0.59670 Alpha virt. eigenvalues -- 0.60052 0.60756 0.61464 0.62334 0.62383 Alpha virt. eigenvalues -- 0.63106 0.63987 0.64015 0.64967 0.66360 Alpha virt. eigenvalues -- 0.66625 0.67507 0.68015 0.68953 0.69214 Alpha virt. eigenvalues -- 0.69928 0.71127 0.71609 0.72268 0.73197 Alpha virt. eigenvalues -- 0.75050 0.75102 0.76856 0.78333 0.78970 Alpha virt. eigenvalues -- 0.79216 0.79702 0.80251 0.81369 0.81939 Alpha virt. eigenvalues -- 0.83211 0.83286 0.83580 0.85004 0.86605 Alpha virt. eigenvalues -- 0.86664 0.87661 0.88224 0.90138 0.90365 Alpha virt. eigenvalues -- 0.91589 0.92761 0.93042 0.94593 0.96312 Alpha virt. eigenvalues -- 0.99479 1.00505 1.02235 1.03934 1.05374 Alpha virt. eigenvalues -- 1.07280 1.08280 1.10554 1.11418 1.11459 Alpha virt. eigenvalues -- 1.13316 1.14528 1.15324 1.15488 1.17348 Alpha virt. eigenvalues -- 1.17495 1.19074 1.20277 1.20947 1.21960 Alpha virt. eigenvalues -- 1.22420 1.23841 1.23851 1.25194 1.26239 Alpha virt. eigenvalues -- 1.27764 1.29827 1.32427 1.32466 1.33788 Alpha virt. eigenvalues -- 1.34253 1.36447 1.37548 1.39847 1.40891 Alpha virt. eigenvalues -- 1.44171 1.44226 1.45097 1.47477 1.48493 Alpha virt. eigenvalues -- 1.50589 1.53500 1.54521 1.55624 1.56800 Alpha virt. eigenvalues -- 1.59123 1.59243 1.60070 1.60713 1.62920 Alpha virt. eigenvalues -- 1.64514 1.67443 1.69347 1.70625 1.71521 Alpha virt. eigenvalues -- 1.72776 1.75823 1.75891 1.77660 1.78711 Alpha virt. eigenvalues -- 1.81762 1.84137 1.85611 1.88791 1.90145 Alpha virt. eigenvalues -- 1.92183 1.93847 1.98437 2.00199 2.02093 Alpha virt. eigenvalues -- 2.04684 2.09631 2.13285 2.13506 2.18201 Alpha virt. eigenvalues -- 2.18700 2.20250 2.21368 2.22744 2.23889 Alpha virt. eigenvalues -- 2.25734 2.29924 2.31066 2.33821 2.35466 Alpha virt. eigenvalues -- 2.36948 2.38539 2.39527 2.46412 2.48664 Alpha virt. eigenvalues -- 2.48994 2.56578 2.58293 2.61483 2.63690 Alpha virt. eigenvalues -- 2.64596 2.66231 2.66823 2.68835 2.69939 Alpha virt. eigenvalues -- 2.70978 2.72220 2.73095 2.73393 2.75246 Alpha virt. eigenvalues -- 2.75552 2.76676 2.79933 2.81011 2.82512 Alpha virt. eigenvalues -- 2.83705 2.84317 2.86281 2.87077 2.90249 Alpha virt. eigenvalues -- 2.91769 2.92690 2.95660 2.97015 2.98323 Alpha virt. eigenvalues -- 3.05982 3.06939 3.10063 3.12714 3.12730 Alpha virt. eigenvalues -- 3.13644 3.16227 3.19195 3.19901 3.20437 Alpha virt. eigenvalues -- 3.22808 3.23907 3.26444 3.28230 3.28933 Alpha virt. eigenvalues -- 3.29493 3.30739 3.31346 3.32868 3.33868 Alpha virt. eigenvalues -- 3.34973 3.35788 3.36932 3.39136 3.39504 Alpha virt. eigenvalues -- 3.41078 3.42756 3.43020 3.44590 3.47373 Alpha virt. eigenvalues -- 3.48619 3.49678 3.50719 3.53320 3.54396 Alpha virt. eigenvalues -- 3.55707 3.57042 3.58210 3.58912 3.59236 Alpha virt. eigenvalues -- 3.60139 3.60527 3.62393 3.63086 3.64114 Alpha virt. eigenvalues -- 3.66506 3.69167 3.69189 3.73380 3.74139 Alpha virt. eigenvalues -- 3.75204 3.76344 3.76369 3.77085 3.81282 Alpha virt. eigenvalues -- 3.82873 3.85999 3.88053 3.89121 3.93536 Alpha virt. eigenvalues -- 3.94948 3.96271 3.97389 4.01680 4.07149 Alpha virt. eigenvalues -- 4.10277 4.12019 4.14442 4.20287 4.22723 Alpha virt. eigenvalues -- 4.22731 4.25023 4.44225 4.50399 4.54074 Alpha virt. eigenvalues -- 4.57959 4.66218 4.77177 4.82206 5.01056 Alpha virt. eigenvalues -- 5.05238 5.07310 5.29485 5.36450 5.44664 Alpha virt. eigenvalues -- 5.82316 6.12908 6.77769 6.94696 6.95026 Alpha virt. eigenvalues -- 7.00480 7.06762 7.12371 7.24764 7.27189 Alpha virt. eigenvalues -- 7.47482 7.51409 23.68514 23.86693 23.92791 Alpha virt. eigenvalues -- 23.99483 24.01859 24.04683 24.08397 24.11671 Alpha virt. eigenvalues -- 24.15070 24.18124 24.26680 50.01649 50.04237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215994 0.109272 -0.039681 -0.154593 -0.030017 -0.015439 2 O 0.109272 8.366046 0.139774 -0.035096 -0.000729 0.013952 3 C -0.039681 0.139774 6.063090 -0.109714 0.102373 -0.956991 4 C -0.154593 -0.035096 -0.109714 5.895843 0.430141 0.017959 5 C -0.030017 -0.000729 0.102373 0.430141 7.842600 -1.947960 6 C -0.015439 0.013952 -0.956991 0.017959 -1.947960 8.410411 7 C -0.002924 -0.004366 -0.108349 -0.563091 0.209277 -0.704273 8 C -0.000761 -0.000410 0.010417 0.087061 -0.110143 0.045993 9 C 0.000131 -0.000264 -0.022356 -0.060657 -0.273156 -0.555286 10 C 0.001148 -0.000452 0.085897 0.273679 0.957583 0.093766 11 C -0.011153 -0.001879 0.053577 0.017745 -1.242623 0.491901 12 H -0.000851 0.000715 -0.008970 -0.006799 -0.011743 -0.004651 13 H 0.000002 -0.000001 0.000653 0.000974 0.000845 0.034687 14 H 0.000001 0.000000 0.000106 -0.000038 0.002492 0.002870 15 H 0.000000 0.000000 -0.000181 -0.000452 -0.001558 0.019945 16 H 0.000010 0.000009 0.000340 -0.000637 0.019543 -0.112088 17 H -0.000123 -0.000965 0.020735 -0.026163 0.457235 -0.178301 18 H 0.005730 0.010884 -0.051536 0.401921 -0.053785 0.020456 19 O -0.062476 -0.072395 0.318572 0.095181 0.044192 -0.050194 20 C 0.048234 -0.045893 0.112662 -0.039729 0.000630 -0.008613 21 H -0.058895 0.011458 0.004760 0.001258 0.000167 0.000191 22 H -0.026690 -0.001006 -0.008785 0.002137 -0.000078 0.000147 23 H -0.026690 -0.001006 -0.008785 0.002137 -0.000078 0.000147 24 H 0.436654 -0.034967 -0.029094 0.018994 -0.000906 0.002701 25 H 0.436654 -0.034967 -0.029094 0.018994 -0.000906 0.002701 7 8 9 10 11 12 1 C -0.002924 -0.000761 0.000131 0.001148 -0.011153 -0.000851 2 O -0.004366 -0.000410 -0.000264 -0.000452 -0.001879 0.000715 3 C -0.108349 0.010417 -0.022356 0.085897 0.053577 -0.008970 4 C -0.563091 0.087061 -0.060657 0.273679 0.017745 -0.006799 5 C 0.209277 -0.110143 -0.273156 0.957583 -1.242623 -0.011743 6 C -0.704273 0.045993 -0.555286 0.093766 0.491901 -0.004651 7 C 7.539473 0.044881 0.518594 -1.583699 0.347546 0.039382 8 C 0.044881 5.512526 0.278882 0.436083 -0.417576 -0.010747 9 C 0.518594 0.278882 5.506043 -0.724741 1.103964 0.022506 10 C -1.583699 0.436083 -0.724741 9.935801 -3.544174 -0.148814 11 C 0.347546 -0.417576 1.103964 -3.544174 9.478050 0.453370 12 H 0.039382 -0.010747 0.022506 -0.148814 0.453370 0.508452 13 H -0.011213 0.029081 -0.086728 0.482785 -0.113408 -0.004415 14 H 0.019452 -0.071560 0.424853 -0.048219 0.005649 -0.000328 15 H -0.022313 0.393392 -0.062781 0.015303 -0.003661 0.000102 16 H 0.434391 -0.027852 0.021233 -0.001601 -0.008027 -0.000420 17 H 0.060083 0.019618 0.000885 -0.007981 -0.034577 -0.000132 18 H 0.005049 -0.000318 -0.000003 0.002409 -0.002465 -0.000254 19 O -0.022261 -0.000207 -0.009338 0.114095 -0.126961 0.007927 20 C -0.001178 -0.000040 0.000044 0.001675 0.008827 -0.000294 21 H 0.000009 0.000000 0.000000 -0.000025 -0.000144 0.000000 22 H -0.000019 0.000000 0.000001 0.000004 0.000052 0.000000 23 H -0.000019 0.000000 0.000001 0.000004 0.000052 0.000000 24 H -0.000216 -0.000023 0.000077 -0.000288 0.000213 -0.000089 25 H -0.000216 -0.000023 0.000077 -0.000288 0.000213 -0.000089 13 14 15 16 17 18 1 C 0.000002 0.000001 0.000000 0.000010 -0.000123 0.005730 2 O -0.000001 0.000000 0.000000 0.000009 -0.000965 0.010884 3 C 0.000653 0.000106 -0.000181 0.000340 0.020735 -0.051536 4 C 0.000974 -0.000038 -0.000452 -0.000637 -0.026163 0.401921 5 C 0.000845 0.002492 -0.001558 0.019543 0.457235 -0.053785 6 C 0.034687 0.002870 0.019945 -0.112088 -0.178301 0.020456 7 C -0.011213 0.019452 -0.022313 0.434391 0.060083 0.005049 8 C 0.029081 -0.071560 0.393392 -0.027852 0.019618 -0.000318 9 C -0.086728 0.424853 -0.062781 0.021233 0.000885 -0.000003 10 C 0.482785 -0.048219 0.015303 -0.001601 -0.007981 0.002409 11 C -0.113408 0.005649 -0.003661 -0.008027 -0.034577 -0.002465 12 H -0.004415 -0.000328 0.000102 -0.000420 -0.000132 -0.000254 13 H 0.584361 -0.005605 -0.000427 0.000099 0.000031 -0.000001 14 H -0.005605 0.588911 -0.005600 -0.000411 -0.000004 0.000000 15 H -0.000427 -0.005600 0.589811 -0.006503 -0.000088 -0.000001 16 H 0.000099 -0.000411 -0.006503 0.587568 0.008394 -0.000117 17 H 0.000031 -0.000004 -0.000088 0.008394 0.608797 -0.015371 18 H -0.000001 0.000000 -0.000001 -0.000117 -0.015371 0.576148 19 O -0.000091 0.000008 -0.000002 0.000046 -0.000244 0.004508 20 C -0.000001 0.000000 0.000000 -0.000002 -0.000001 -0.003121 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 24 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000019 25 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000019 19 20 21 22 23 24 1 C -0.062476 0.048234 -0.058895 -0.026690 -0.026690 0.436654 2 O -0.072395 -0.045893 0.011458 -0.001006 -0.001006 -0.034967 3 C 0.318572 0.112662 0.004760 -0.008785 -0.008785 -0.029094 4 C 0.095181 -0.039729 0.001258 0.002137 0.002137 0.018994 5 C 0.044192 0.000630 0.000167 -0.000078 -0.000078 -0.000906 6 C -0.050194 -0.008613 0.000191 0.000147 0.000147 0.002701 7 C -0.022261 -0.001178 0.000009 -0.000019 -0.000019 -0.000216 8 C -0.000207 -0.000040 0.000000 0.000000 0.000000 -0.000023 9 C -0.009338 0.000044 0.000000 0.000001 0.000001 0.000077 10 C 0.114095 0.001675 -0.000025 0.000004 0.000004 -0.000288 11 C -0.126961 0.008827 -0.000144 0.000052 0.000052 0.000213 12 H 0.007927 -0.000294 0.000000 0.000000 0.000000 -0.000089 13 H -0.000091 -0.000001 0.000000 0.000000 0.000000 0.000000 14 H 0.000008 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 0.000046 -0.000002 0.000000 0.000000 0.000000 0.000000 17 H -0.000244 -0.000001 0.000000 0.000000 0.000000 -0.000001 18 H 0.004508 -0.003121 -0.000003 0.000006 0.000006 0.000019 19 O 8.241867 0.008070 0.000426 -0.000338 -0.000338 -0.004469 20 C 0.008070 5.249127 0.418899 0.412665 0.412665 -0.038306 21 H 0.000426 0.418899 0.555760 -0.027235 -0.027235 -0.003234 22 H -0.000338 0.412665 -0.027235 0.557992 -0.032187 0.006931 23 H -0.000338 0.412665 -0.027235 -0.032187 0.557992 -0.007593 24 H -0.004469 -0.038306 -0.003234 0.006931 -0.007593 0.568343 25 H -0.004469 -0.038306 -0.003234 -0.007593 0.006931 -0.043215 25 1 C 0.436654 2 O -0.034967 3 C -0.029094 4 C 0.018994 5 C -0.000906 6 C 0.002701 7 C -0.000216 8 C -0.000023 9 C 0.000077 10 C -0.000288 11 C 0.000213 12 H -0.000089 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H -0.000001 18 H 0.000019 19 O -0.004469 20 C -0.038306 21 H -0.003234 22 H -0.007593 23 H 0.006931 24 H -0.043215 25 H 0.568343 Mulliken charges: 1 1 C 0.176464 2 O -0.417713 3 C 0.460579 4 C -0.267055 5 C -0.393396 6 C 1.375969 7 C -0.193998 8 C -0.218274 9 C -0.081981 10 C -0.339948 11 C -0.454509 12 H 0.166142 13 H 0.088371 14 H 0.087422 15 H 0.085016 16 H 0.086024 17 H 0.088173 18 H 0.099819 19 O -0.481109 20 C -0.498011 21 H 0.127078 22 H 0.123997 23 H 0.123997 24 H 0.128470 25 H 0.128470 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.433405 2 O -0.417713 3 C 0.460579 4 C -0.167235 5 C -0.305223 6 C 1.375969 7 C -0.107974 8 C -0.133258 9 C 0.005441 10 C -0.251577 11 C -0.288367 19 O -0.481109 20 C -0.122938 APT charges: 1 1 C 0.581672 2 O -1.064348 3 C 1.367230 4 C -0.463904 5 C 0.415640 6 C -0.142058 7 C 0.027451 8 C -0.063186 9 C -0.017014 10 C -0.075706 11 C -0.065575 12 H 0.138357 13 H 0.029422 14 H 0.031508 15 H 0.027414 16 H 0.034078 17 H 0.010320 18 H 0.033335 19 O -0.731753 20 C 0.045686 21 H -0.016690 22 H -0.005166 23 H -0.005166 24 H -0.045774 25 H -0.045774 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.490124 2 O -1.064348 3 C 1.367230 4 C -0.430569 5 C 0.425960 6 C -0.142058 7 C 0.061529 8 C -0.035772 9 C 0.014494 10 C -0.046284 11 C 0.072781 19 O -0.731753 20 C 0.018665 Electronic spatial extent (au): = 3758.7543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3833 Y= 0.9297 Z= 0.0000 Tot= 1.0056 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.6262 YY= -71.5837 ZZ= -80.8319 XY= 4.5299 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.0544 YY= 0.0969 ZZ= -9.1513 XY= 4.5299 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.9707 YYY= -12.6545 ZZZ= 0.0000 XYY= -5.3853 XXY= 13.4939 XXZ= 0.0000 XZZ= 20.2885 YZZ= 9.2887 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3075.2482 YYYY= -1531.6412 ZZZZ= -104.6624 XXXY= -742.6482 XXXZ= 0.0000 YYYX= -819.8941 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -781.4961 XXZZ= -619.4064 YYZZ= -308.0647 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -301.9926 N-N= 7.165720053536D+02 E-N=-2.777851829466D+03 KE= 5.746449024130D+02 Symmetry A' KE= 5.536372531455D+02 Symmetry A" KE= 2.100764926760D+01 Exact polarizability: 201.497 46.211 169.087 0.000 0.000 83.457 Approx polarizability: 281.466 44.245 265.263 0.000 0.000 130.640 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 --- -6.6253 -1.3580 -0.0005 0.0003 0.0007 4.2782 Low frequencies --- 21.0918 36.6734 71.1014 Diagonal vibrational polarizability: 26.4649723 12.0864339 69.3901800 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 -- 21.0062 36.5973 71.0967 Red. masses -- 4.3041 3.6750 3.4113 Frc consts -- 0.0011 0.0029 0.0102 IR Inten -- 0.5985 0.7394 1.0082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.21 2 8 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.22 3 6 0.00 0.00 0.12 0.00 0.00 -0.08 0.00 0.00 -0.02 4 6 0.00 0.00 0.18 0.00 0.00 0.05 0.00 0.00 0.01 5 6 0.00 0.00 0.15 0.00 0.00 0.07 0.00 0.00 -0.01 6 6 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.02 7 6 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.03 8 6 0.00 0.00 -0.22 0.00 0.00 -0.13 0.00 0.00 -0.01 9 6 0.00 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 0.03 10 6 0.00 0.00 0.04 0.00 0.00 0.18 0.00 0.00 0.04 11 6 0.00 0.00 0.14 0.00 0.00 0.19 0.00 0.00 0.01 12 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 0.00 13 1 0.00 0.00 0.10 0.00 0.00 0.30 0.00 0.00 0.06 14 1 0.00 0.00 -0.23 0.00 0.00 0.01 0.00 0.00 0.05 15 1 0.00 0.00 -0.36 0.00 0.00 -0.26 0.00 0.00 -0.02 16 1 0.00 0.00 -0.17 0.00 0.00 -0.21 0.00 0.00 -0.05 17 1 0.00 0.00 0.18 0.00 0.00 0.13 0.00 0.00 0.00 18 1 0.00 0.00 0.22 0.00 0.00 0.11 0.00 0.00 0.06 19 8 0.00 0.00 0.18 0.00 0.00 -0.26 0.00 0.00 -0.23 20 6 0.00 0.00 -0.26 0.00 0.00 0.15 0.00 0.00 -0.18 21 1 0.00 0.00 -0.32 0.00 0.00 0.05 0.00 0.00 -0.15 22 1 -0.07 -0.07 -0.30 -0.03 0.20 0.30 -0.04 -0.26 -0.35 23 1 0.07 0.07 -0.30 0.03 -0.20 0.30 0.04 0.26 -0.35 24 1 0.07 0.07 -0.06 0.02 -0.20 -0.25 0.07 0.24 0.37 25 1 -0.07 -0.07 -0.06 -0.02 0.20 -0.25 -0.07 -0.24 0.37 4 5 6 A' A" A' Frequencies -- 98.0433 119.5940 176.3652 Red. masses -- 4.1599 2.6041 4.8180 Frc consts -- 0.0236 0.0219 0.0883 IR Inten -- 0.7627 1.1982 3.1790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.13 0.00 0.00 0.00 -0.13 -0.01 -0.07 0.00 2 8 -0.04 0.05 0.00 0.00 0.00 0.20 -0.03 -0.19 0.00 3 6 -0.10 0.11 0.00 0.00 0.00 0.11 -0.02 -0.18 0.00 4 6 -0.09 0.12 0.00 0.00 0.00 0.05 0.02 -0.06 0.00 5 6 -0.07 0.08 0.00 0.00 0.00 -0.10 -0.05 0.11 0.00 6 6 0.00 0.05 0.00 0.00 0.00 -0.13 -0.06 0.14 0.00 7 6 0.00 -0.04 0.00 0.00 0.00 -0.09 -0.05 0.04 0.00 8 6 0.08 -0.09 0.00 0.00 0.00 0.04 0.07 -0.02 0.00 9 6 0.15 -0.04 0.00 0.00 0.00 0.11 0.17 0.04 0.00 10 6 0.15 0.05 0.00 0.00 0.00 0.02 0.16 0.15 0.00 11 6 0.06 0.09 0.00 0.00 0.00 -0.10 0.04 0.20 0.00 12 1 0.06 0.15 0.00 0.00 0.00 -0.14 0.03 0.29 0.00 13 1 0.21 0.09 0.00 0.00 0.00 0.06 0.24 0.20 0.00 14 1 0.21 -0.07 0.00 0.00 0.00 0.22 0.24 0.00 0.00 15 1 0.08 -0.15 0.00 0.00 0.00 0.09 0.07 -0.13 0.00 16 1 -0.06 -0.08 0.00 0.00 0.00 -0.13 -0.13 0.00 0.00 17 1 -0.11 0.04 0.00 0.00 0.00 -0.17 0.02 0.18 0.00 18 1 -0.10 0.12 0.00 0.00 0.00 0.09 0.17 -0.06 0.00 19 8 -0.14 0.10 0.00 0.00 0.00 0.04 -0.01 -0.18 0.00 20 6 0.11 -0.27 0.00 0.00 0.00 -0.05 -0.21 0.07 0.00 21 1 0.06 -0.45 0.00 0.00 0.00 -0.41 -0.15 0.28 0.00 22 1 0.21 -0.24 0.00 -0.25 0.23 0.16 -0.33 0.03 0.00 23 1 0.21 -0.24 0.00 0.25 -0.23 0.16 -0.33 0.03 0.00 24 1 -0.18 -0.16 0.00 0.17 -0.18 -0.29 0.07 -0.05 0.00 25 1 -0.18 -0.16 0.00 -0.17 0.18 -0.29 0.07 -0.05 0.00 7 8 9 A" A' A" Frequencies -- 183.8060 243.6517 258.9490 Red. masses -- 2.8091 5.1517 1.2832 Frc consts -- 0.0559 0.1802 0.0507 IR Inten -- 4.3413 1.0184 1.2037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.05 -0.08 0.00 0.00 0.00 -0.10 2 8 0.00 0.00 -0.13 -0.03 -0.07 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.01 -0.09 0.02 0.00 0.00 0.00 0.04 4 6 0.00 0.00 0.21 0.00 0.13 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.09 0.09 0.00 0.00 0.00 0.00 -0.04 6 6 0.00 0.00 -0.14 0.23 -0.06 0.00 0.00 0.00 0.01 7 6 0.00 0.00 -0.14 0.24 0.06 0.00 0.00 0.00 0.02 8 6 0.00 0.00 0.01 0.10 0.15 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.16 -0.02 0.08 0.00 0.00 0.00 -0.02 10 6 0.00 0.00 0.02 -0.01 -0.07 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.14 0.13 -0.14 0.00 0.00 0.00 0.02 12 1 0.00 0.00 -0.18 0.13 -0.26 0.00 0.00 0.00 0.03 13 1 0.00 0.00 0.09 -0.11 -0.13 0.00 0.00 0.00 -0.01 14 1 0.00 0.00 0.35 -0.12 0.13 0.00 0.00 0.00 -0.05 15 1 0.00 0.00 0.06 0.10 0.27 0.00 0.00 0.00 0.01 16 1 0.00 0.00 -0.20 0.34 0.12 0.00 0.00 0.00 0.03 17 1 0.00 0.00 0.25 -0.01 -0.11 0.00 0.00 0.00 -0.11 18 1 0.00 0.00 0.44 -0.02 0.13 0.00 0.00 0.00 -0.06 19 8 0.00 0.00 -0.02 -0.25 -0.02 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.03 -0.20 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.37 -0.15 0.19 0.00 0.00 0.00 0.57 22 1 0.25 -0.15 -0.13 -0.31 -0.02 0.00 0.42 -0.19 -0.22 23 1 -0.25 0.15 -0.13 -0.31 -0.02 0.00 -0.42 0.19 -0.22 24 1 -0.09 0.06 0.08 -0.03 -0.07 0.01 0.08 -0.11 -0.19 25 1 0.09 -0.06 0.08 -0.03 -0.07 -0.01 -0.08 0.11 -0.19 10 11 12 A' A" A' Frequencies -- 321.5740 378.1081 403.3437 Red. masses -- 6.0841 3.6283 3.6828 Frc consts -- 0.3707 0.3056 0.3530 IR Inten -- 14.0994 1.1727 5.9143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.30 0.00 0.00 0.00 0.00 0.02 0.05 -0.22 0.00 2 8 -0.22 0.11 0.00 0.00 0.00 -0.10 0.13 0.03 0.00 3 6 0.00 -0.07 0.00 0.00 0.00 0.10 0.08 0.14 0.00 4 6 0.00 -0.15 0.00 0.00 0.00 0.25 0.04 0.08 0.00 5 6 0.01 -0.06 0.00 0.00 0.00 -0.25 0.04 0.02 0.00 6 6 0.07 -0.02 0.00 0.00 0.00 -0.12 -0.03 0.01 0.00 7 6 0.08 0.08 0.00 0.00 0.00 0.04 -0.04 -0.04 0.00 8 6 0.03 0.13 0.00 0.00 0.00 0.14 -0.03 -0.06 0.00 9 6 0.02 0.12 0.00 0.00 0.00 -0.15 -0.03 -0.06 0.00 10 6 0.03 0.03 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 11 6 0.09 -0.01 0.00 0.00 0.00 0.16 -0.05 0.00 0.00 12 1 0.10 -0.01 0.00 0.00 0.00 0.33 -0.04 0.01 0.00 13 1 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 14 1 -0.02 0.13 0.00 0.00 0.00 -0.35 -0.02 -0.07 0.00 15 1 0.03 0.15 0.00 0.00 0.00 0.31 -0.03 -0.06 0.00 16 1 0.16 0.12 0.00 0.00 0.00 0.09 -0.08 -0.06 0.00 17 1 0.02 -0.05 0.00 0.00 0.00 -0.55 0.04 0.03 0.00 18 1 0.05 -0.15 0.00 0.00 0.00 0.31 -0.02 0.08 0.00 19 8 0.34 0.01 0.00 0.00 0.00 -0.07 0.14 0.16 0.00 20 6 -0.13 -0.17 0.00 0.00 0.00 0.01 -0.23 -0.08 0.00 21 1 -0.18 -0.35 0.00 0.00 0.00 -0.06 -0.12 0.34 0.00 22 1 -0.02 -0.13 0.00 -0.05 0.02 0.03 -0.49 -0.14 0.01 23 1 -0.02 -0.13 0.00 0.05 -0.02 0.03 -0.49 -0.14 -0.01 24 1 -0.38 -0.04 -0.01 -0.07 0.06 0.08 0.00 -0.22 0.01 25 1 -0.38 -0.04 0.01 0.07 -0.06 0.08 0.00 -0.22 -0.01 13 14 15 A" A" A' Frequencies -- 415.2743 501.7583 534.6170 Red. masses -- 2.9215 2.6292 5.4963 Frc consts -- 0.2968 0.3900 0.9256 IR Inten -- 0.2669 7.5275 8.6055 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 0.08 0.00 2 8 0.00 0.00 -0.02 0.00 0.00 -0.06 -0.08 0.00 0.00 3 6 0.00 0.00 0.02 0.00 0.00 0.11 0.03 -0.09 0.00 4 6 0.00 0.00 0.04 0.00 0.00 0.11 0.16 0.18 0.00 5 6 0.00 0.00 -0.06 0.00 0.00 -0.10 0.11 0.30 0.00 6 6 0.00 0.00 -0.06 0.00 0.00 0.24 0.09 0.18 0.00 7 6 0.00 0.00 0.23 0.00 0.00 0.03 0.10 -0.08 0.00 8 6 0.00 0.00 -0.16 0.00 0.00 -0.13 0.08 -0.13 0.00 9 6 0.00 0.00 -0.06 0.00 0.00 0.15 -0.12 -0.24 0.00 10 6 0.00 0.00 0.23 0.00 0.00 -0.09 -0.14 -0.06 0.00 11 6 0.00 0.00 -0.18 0.00 0.00 -0.03 -0.14 0.00 0.00 12 1 0.00 0.00 -0.37 0.00 0.00 -0.27 -0.13 -0.20 0.00 13 1 0.00 0.00 0.50 0.00 0.00 -0.32 0.01 0.03 0.00 14 1 0.00 0.00 -0.13 0.00 0.00 0.25 -0.14 -0.23 0.00 15 1 0.00 0.00 -0.34 0.00 0.00 -0.39 0.07 0.04 0.00 16 1 0.00 0.00 0.54 0.00 0.00 -0.17 -0.06 -0.18 0.00 17 1 0.00 0.00 -0.05 0.00 0.00 -0.60 0.12 0.31 0.00 18 1 0.00 0.00 0.11 0.00 0.00 -0.25 0.40 0.17 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 -0.09 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.07 -0.22 0.00 22 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.11 0.01 0.00 23 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.11 0.01 0.00 24 1 -0.01 0.01 0.01 -0.04 0.03 0.03 -0.12 0.07 -0.01 25 1 0.01 -0.01 0.01 0.04 -0.03 0.03 -0.12 0.07 0.01 16 17 18 A' A' A" Frequencies -- 598.1717 642.1231 692.9922 Red. masses -- 6.3560 6.5051 2.6056 Frc consts -- 1.3399 1.5803 0.7373 IR Inten -- 0.8549 0.2916 9.5423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.06 0.00 0.06 -0.03 0.00 0.00 0.00 0.00 2 8 0.00 0.13 0.00 0.00 -0.05 0.00 0.00 0.00 -0.03 3 6 0.10 0.06 0.00 -0.05 -0.01 0.00 0.00 0.00 0.13 4 6 0.28 -0.09 0.00 -0.13 0.03 0.00 0.00 0.00 -0.01 5 6 0.34 -0.20 0.00 -0.14 0.07 0.00 0.00 0.00 0.10 6 6 -0.12 0.01 0.00 -0.11 0.05 0.00 0.00 0.00 0.10 7 6 -0.16 0.14 0.00 -0.04 0.28 0.00 0.00 0.00 -0.13 8 6 0.05 0.01 0.00 0.32 0.13 0.00 0.00 0.00 0.16 9 6 0.10 -0.01 0.00 0.11 -0.04 0.00 0.00 0.00 -0.13 10 6 0.08 -0.07 0.00 0.09 -0.34 0.00 0.00 0.00 0.16 11 6 -0.16 0.02 0.00 -0.24 -0.14 0.00 0.00 0.00 -0.14 12 1 -0.17 0.19 0.00 -0.24 0.00 0.00 0.00 0.00 -0.35 13 1 0.16 -0.01 0.00 0.19 -0.28 0.00 0.00 0.00 0.14 14 1 0.03 0.03 0.00 -0.28 0.16 0.00 0.00 0.00 -0.45 15 1 0.06 -0.18 0.00 0.33 0.00 0.00 0.00 0.00 0.11 16 1 -0.22 0.10 0.00 -0.15 0.21 0.00 0.00 0.00 -0.40 17 1 0.47 -0.06 0.00 -0.16 0.05 0.00 0.00 0.00 -0.24 18 1 0.13 -0.09 0.00 -0.08 0.03 0.00 0.00 0.00 -0.53 19 8 -0.22 -0.02 0.00 0.09 0.02 0.00 0.00 0.00 -0.04 20 6 -0.07 -0.05 0.00 0.03 0.02 0.00 0.00 0.00 0.00 21 1 -0.10 -0.13 0.00 0.04 0.07 0.00 0.00 0.00 0.00 22 1 -0.03 -0.04 0.00 0.00 0.01 0.00 0.01 0.01 0.01 23 1 -0.03 -0.04 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 24 1 -0.18 0.03 0.00 0.07 -0.02 0.00 -0.02 0.03 0.02 25 1 -0.18 0.03 0.00 0.07 -0.02 0.00 0.02 -0.03 0.02 19 20 21 A" A' A" Frequencies -- 713.9119 760.3778 791.2960 Red. masses -- 1.3411 5.6399 2.4058 Frc consts -- 0.4027 1.9212 0.8875 IR Inten -- 39.8768 2.1408 7.8841 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.05 0.00 0.00 0.00 0.03 2 8 0.00 0.00 -0.02 -0.02 -0.16 0.00 0.00 0.00 0.03 3 6 0.00 0.00 0.11 -0.02 -0.03 0.00 0.00 0.00 -0.20 4 6 0.00 0.00 -0.01 0.05 0.34 0.00 0.00 0.00 0.08 5 6 0.00 0.00 0.08 0.11 0.09 0.00 0.00 0.00 -0.09 6 6 0.00 0.00 -0.04 -0.05 -0.11 0.00 0.00 0.00 0.21 7 6 0.00 0.00 -0.02 -0.22 0.02 0.00 0.00 0.00 -0.08 8 6 0.00 0.00 -0.06 -0.24 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.02 0.09 0.16 0.00 0.00 0.00 -0.12 10 6 0.00 0.00 -0.05 0.13 -0.16 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.12 -0.14 0.00 0.00 0.00 -0.07 12 1 0.00 0.00 0.29 0.12 0.02 0.00 0.00 0.00 -0.04 13 1 0.00 0.00 0.34 -0.09 -0.31 0.00 0.00 0.00 0.46 14 1 0.00 0.00 0.45 0.11 0.14 0.00 0.00 0.00 0.47 15 1 0.00 0.00 0.39 -0.23 -0.31 0.00 0.00 0.00 0.51 16 1 0.00 0.00 0.41 -0.11 0.09 0.00 0.00 0.00 0.03 17 1 0.00 0.00 -0.21 0.01 -0.01 0.00 0.00 0.00 -0.10 18 1 0.00 0.00 -0.44 0.15 0.34 0.00 0.00 0.00 0.27 19 8 0.00 0.00 -0.04 0.10 -0.01 0.00 0.00 0.00 0.05 20 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.01 21 1 0.00 0.00 0.00 -0.09 -0.25 0.00 0.00 0.00 -0.05 22 1 0.01 0.01 0.01 0.16 0.05 -0.01 -0.06 -0.11 -0.06 23 1 -0.01 -0.01 0.01 0.16 0.05 0.01 0.06 0.11 -0.06 24 1 -0.02 0.03 0.02 0.03 0.06 -0.01 0.00 -0.15 -0.08 25 1 0.02 -0.03 0.02 0.03 0.06 0.01 0.00 0.15 -0.08 22 23 24 A" A' A" Frequencies -- 813.4681 828.5479 849.0969 Red. masses -- 1.1209 4.8888 2.0883 Frc consts -- 0.4370 1.9774 0.8871 IR Inten -- 5.1437 2.6975 44.0283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.04 -0.01 0.00 0.00 0.00 0.01 2 8 0.00 0.00 0.03 0.05 0.28 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.01 0.10 -0.06 0.00 0.00 0.00 0.23 4 6 0.00 0.00 -0.01 0.06 -0.13 0.00 0.00 0.00 -0.15 5 6 0.00 0.00 -0.02 -0.16 0.25 0.00 0.00 0.00 -0.08 6 6 0.00 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.08 7 6 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.02 8 6 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.01 9 6 0.00 0.00 -0.02 0.02 0.09 0.00 0.00 0.00 -0.05 10 6 0.00 0.00 0.00 0.08 -0.14 0.00 0.00 0.00 -0.03 11 6 0.00 0.00 -0.01 0.12 -0.12 0.00 0.00 0.00 -0.02 12 1 0.00 0.00 -0.01 0.12 -0.14 0.00 0.00 0.00 0.06 13 1 0.00 0.00 0.07 -0.11 -0.27 0.00 0.00 0.00 0.29 14 1 0.00 0.00 0.08 -0.02 0.11 0.00 0.00 0.00 0.25 15 1 0.00 0.00 0.07 -0.11 -0.10 0.00 0.00 0.00 0.01 16 1 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 -0.27 17 1 0.00 0.00 0.05 -0.07 0.35 0.00 0.00 0.00 0.50 18 1 0.00 0.00 0.12 0.32 -0.13 0.00 0.00 0.00 0.64 19 8 0.00 0.00 0.01 -0.10 -0.13 0.00 0.00 0.00 -0.05 20 6 0.00 0.00 -0.04 0.01 -0.06 0.00 0.00 0.00 0.01 21 1 0.00 0.00 0.18 0.10 0.31 0.00 0.00 0.00 -0.04 22 1 0.20 0.38 0.18 -0.25 -0.10 0.02 -0.04 -0.07 -0.03 23 1 -0.20 -0.38 0.18 -0.25 -0.10 -0.02 0.04 0.07 -0.03 24 1 0.09 0.43 0.22 -0.13 -0.04 0.01 -0.04 -0.06 -0.03 25 1 -0.09 -0.43 0.22 -0.13 -0.04 -0.01 0.04 0.06 -0.03 25 26 27 A" A' A" Frequencies -- 861.3090 901.5644 949.1997 Red. masses -- 1.2945 2.7051 1.4088 Frc consts -- 0.5658 1.2955 0.7479 IR Inten -- 2.9434 1.6569 5.4179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 0.13 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.01 0.18 -0.08 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.05 0.11 0.06 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.04 0.00 -0.10 0.00 0.00 0.00 0.02 5 6 0.00 0.00 0.02 -0.10 0.05 0.00 0.00 0.00 0.02 6 6 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.07 7 6 0.00 0.00 0.09 0.02 -0.01 0.00 0.00 0.00 0.12 8 6 0.00 0.00 0.06 0.01 0.01 0.00 0.00 0.00 -0.05 9 6 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.09 10 6 0.00 0.00 -0.08 0.00 -0.02 0.00 0.00 0.00 0.05 11 6 0.00 0.00 -0.05 0.02 -0.01 0.00 0.00 0.00 0.06 12 1 0.00 0.00 0.40 0.02 -0.02 0.00 0.00 0.00 -0.36 13 1 0.00 0.00 0.54 -0.02 -0.04 0.00 0.00 0.00 -0.30 14 1 0.00 0.00 0.09 -0.04 0.03 0.00 0.00 0.00 0.51 15 1 0.00 0.00 -0.47 0.01 0.04 0.00 0.00 0.00 0.27 16 1 0.00 0.00 -0.51 0.02 -0.01 0.00 0.00 0.00 -0.61 17 1 0.00 0.00 -0.08 -0.05 0.10 0.00 0.00 0.00 0.05 18 1 0.00 0.00 -0.19 -0.03 -0.10 0.00 0.00 0.00 -0.19 19 8 0.00 0.00 0.01 -0.04 0.05 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.17 -0.04 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 -0.34 -0.70 0.00 0.00 0.00 0.00 22 1 0.01 0.01 0.01 0.24 0.01 -0.04 0.00 0.00 0.00 23 1 -0.01 -0.01 0.01 0.24 0.01 0.04 0.00 0.00 0.00 24 1 0.01 0.01 0.00 0.15 0.17 -0.01 0.00 0.00 0.00 25 1 -0.01 -0.01 0.00 0.15 0.17 0.01 0.00 0.00 0.00 28 29 30 A' A" A" Frequencies -- 961.3508 989.4658 1019.4854 Red. masses -- 5.3911 1.3404 1.3085 Frc consts -- 2.9356 0.7732 0.8013 IR Inten -- 7.4132 0.2285 0.7891 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.14 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.11 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.14 0.30 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 5 6 -0.03 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 6 6 -0.02 -0.10 0.00 0.00 0.00 0.02 0.00 0.00 0.02 7 6 0.02 -0.02 0.00 0.00 0.00 0.06 0.00 0.00 0.01 8 6 0.08 0.01 0.00 0.00 0.00 -0.12 0.00 0.00 0.01 9 6 0.03 0.02 0.00 0.00 0.00 0.10 0.00 0.00 -0.04 10 6 -0.04 0.10 0.00 0.00 0.00 -0.01 0.00 0.00 0.10 11 6 -0.10 0.03 0.00 0.00 0.00 -0.06 0.00 0.00 -0.12 12 1 -0.11 0.03 0.00 0.00 0.00 0.29 0.00 0.00 0.73 13 1 0.05 0.16 0.00 0.00 0.00 0.08 0.00 0.00 -0.58 14 1 0.07 0.01 0.00 0.00 0.00 -0.55 0.00 0.00 0.23 15 1 0.08 0.03 0.00 0.00 0.00 0.66 0.00 0.00 -0.08 16 1 0.04 -0.02 0.00 0.00 0.00 -0.38 0.00 0.00 -0.01 17 1 -0.30 -0.42 0.00 0.00 0.00 0.07 0.00 0.00 -0.16 18 1 -0.30 0.31 0.00 0.00 0.00 -0.05 0.00 0.00 0.15 19 8 0.03 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.09 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.10 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.13 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.13 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.02 0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.02 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A' A" A' Frequencies -- 1020.4955 1027.2432 1045.9757 Red. masses -- 6.1564 1.2758 3.3107 Frc consts -- 3.7775 0.7932 2.1341 IR Inten -- 0.1947 0.1533 56.7006 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.00 0.00 0.00 0.00 0.30 0.07 0.00 2 8 0.00 0.04 0.00 0.00 0.00 0.00 -0.16 0.05 0.00 3 6 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.09 -0.01 0.00 4 6 -0.03 0.03 0.00 0.00 0.00 0.08 0.01 -0.02 0.00 5 6 0.00 -0.04 0.00 0.00 0.00 -0.12 0.05 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.03 0.02 0.03 0.00 7 6 -0.22 0.33 0.00 0.00 0.00 -0.02 0.04 -0.01 0.00 8 6 0.05 0.00 0.00 0.00 0.00 0.01 -0.10 0.02 0.00 9 6 -0.18 -0.34 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 10 6 -0.03 0.05 0.00 0.00 0.00 0.02 0.07 -0.06 0.00 11 6 0.38 0.01 0.00 0.00 0.00 -0.02 -0.05 0.03 0.00 12 1 0.40 -0.01 0.00 0.00 0.00 0.15 -0.05 0.12 0.00 13 1 0.00 0.05 0.00 0.00 0.00 -0.11 0.19 0.01 0.00 14 1 -0.18 -0.36 0.00 0.00 0.00 0.06 0.01 -0.04 0.00 15 1 0.04 0.01 0.00 0.00 0.00 -0.07 -0.11 0.13 0.00 16 1 -0.29 0.30 0.00 0.00 0.00 0.12 0.15 0.06 0.00 17 1 0.00 -0.04 0.00 0.00 0.00 0.77 0.09 0.03 0.00 18 1 -0.07 0.03 0.00 0.00 0.00 -0.57 0.06 -0.03 0.00 19 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.02 0.00 20 6 -0.03 -0.04 0.00 0.00 0.00 0.00 -0.13 -0.12 0.00 21 1 -0.04 -0.08 0.00 0.00 0.00 0.00 -0.20 -0.39 0.00 22 1 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.01 -0.17 -0.05 23 1 -0.02 -0.05 0.01 0.00 0.00 0.00 0.01 -0.17 0.05 24 1 0.07 0.05 0.01 0.00 0.00 0.00 0.42 0.19 0.04 25 1 0.07 0.05 -0.01 0.00 0.00 0.00 0.42 0.19 -0.04 34 35 36 A' A' A' Frequencies -- 1054.3585 1110.7875 1136.0436 Red. masses -- 2.2989 1.6853 2.1859 Frc consts -- 1.5057 1.2252 1.6622 IR Inten -- 2.5385 15.9571 4.6425 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 0.00 -0.01 -0.01 0.00 -0.04 0.22 0.00 2 8 -0.06 0.01 0.00 0.03 0.01 0.00 0.02 -0.11 0.00 3 6 -0.03 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.00 4 6 0.02 -0.02 0.00 -0.02 -0.03 0.00 0.00 -0.02 0.00 5 6 0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.08 0.01 0.00 0.01 0.01 0.00 7 6 -0.08 -0.01 0.00 0.00 0.12 0.00 0.00 0.01 0.00 8 6 0.17 -0.07 0.00 -0.10 -0.02 0.00 -0.01 0.00 0.00 9 6 0.06 0.12 0.00 0.09 -0.04 0.00 0.01 0.00 0.00 10 6 -0.16 0.10 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 11 6 0.04 -0.08 0.00 -0.09 -0.08 0.00 -0.01 -0.01 0.00 12 1 0.05 -0.37 0.00 -0.08 -0.48 0.00 0.00 -0.04 0.00 13 1 -0.49 -0.10 0.00 0.15 0.18 0.00 0.00 0.00 0.00 14 1 0.09 0.12 0.00 0.55 -0.28 0.00 0.04 -0.02 0.00 15 1 0.19 -0.47 0.00 -0.09 -0.28 0.00 -0.01 -0.03 0.00 16 1 -0.34 -0.18 0.00 0.29 0.31 0.00 0.02 0.02 0.00 17 1 0.04 0.05 0.00 -0.04 -0.02 0.00 0.02 0.03 0.00 18 1 0.09 -0.02 0.00 0.00 -0.03 0.00 -0.01 -0.02 0.00 19 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.05 0.00 20 6 -0.04 -0.03 0.00 0.00 0.01 0.00 0.08 -0.17 0.00 21 1 -0.05 -0.11 0.00 -0.01 -0.02 0.00 0.23 0.44 0.00 22 1 0.01 -0.04 -0.01 0.03 0.02 0.00 -0.47 -0.22 0.08 23 1 0.01 -0.04 0.01 0.03 0.02 0.00 -0.47 -0.22 -0.08 24 1 0.12 0.05 0.01 0.00 -0.01 0.00 -0.02 0.21 -0.02 25 1 0.12 0.05 -0.01 0.00 -0.01 0.00 -0.02 0.21 0.02 37 38 39 A" A' A' Frequencies -- 1177.8885 1181.7432 1185.9856 Red. masses -- 1.5509 5.0396 1.1582 Frc consts -- 1.2678 4.1466 0.9598 IR Inten -- 3.2471 980.1650 21.9499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.09 -0.01 0.00 -0.01 0.00 0.00 2 8 0.00 0.00 -0.05 -0.25 -0.11 0.00 0.02 0.01 0.00 3 6 0.00 0.00 0.01 0.44 0.16 0.00 -0.04 -0.01 0.00 4 6 0.00 0.00 0.00 0.01 0.03 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.07 0.06 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.08 -0.10 0.00 -0.01 -0.01 0.00 7 6 0.00 0.00 0.00 0.03 0.03 0.00 -0.02 -0.02 0.00 8 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.06 0.00 9 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.06 -0.03 0.00 10 6 0.00 0.00 0.00 -0.03 0.03 0.00 -0.04 -0.02 0.00 11 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 12 1 0.00 0.00 0.00 -0.01 0.16 0.00 0.00 0.14 0.00 13 1 0.00 0.00 0.00 -0.18 -0.06 0.00 -0.36 -0.23 0.00 14 1 0.00 0.00 0.00 0.33 -0.19 0.00 0.56 -0.29 0.00 15 1 0.00 0.00 0.00 0.02 0.12 0.00 -0.01 0.57 0.00 16 1 0.00 0.00 0.00 0.27 0.18 0.00 -0.18 -0.12 0.00 17 1 0.00 0.00 0.00 -0.07 0.07 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 -0.46 0.06 0.00 0.10 0.00 0.00 19 8 0.00 0.00 0.00 -0.05 -0.03 0.00 0.00 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 0.02 0.00 0.00 0.00 0.00 22 1 0.15 0.36 0.11 0.02 -0.02 -0.01 0.00 0.00 0.00 23 1 -0.15 -0.36 0.11 0.02 -0.02 0.01 0.00 0.00 0.00 24 1 0.36 -0.36 -0.14 -0.23 -0.04 0.01 0.02 0.00 0.00 25 1 -0.36 0.36 -0.14 -0.23 -0.04 -0.01 0.02 0.00 0.00 40 41 42 A' A' A' Frequencies -- 1198.4993 1217.7642 1293.5044 Red. masses -- 2.4392 1.1947 1.8719 Frc consts -- 2.0643 1.0439 1.8453 IR Inten -- 8.1126 1.8640 19.5337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 2 8 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 3 6 0.07 0.02 0.00 0.03 0.01 0.00 0.04 0.02 0.00 4 6 -0.08 -0.02 0.00 0.01 0.00 0.00 0.04 -0.01 0.00 5 6 0.04 -0.06 0.00 -0.01 0.01 0.00 -0.05 0.01 0.00 6 6 0.17 0.24 0.00 0.00 -0.02 0.00 0.17 -0.08 0.00 7 6 -0.03 0.00 0.00 -0.05 -0.03 0.00 -0.08 -0.01 0.00 8 6 -0.08 -0.01 0.00 0.01 0.05 0.00 -0.02 0.08 0.00 9 6 0.03 0.03 0.00 0.00 0.01 0.00 0.06 -0.04 0.00 10 6 0.01 -0.10 0.00 0.04 0.04 0.00 -0.07 -0.04 0.00 11 6 0.00 0.05 0.00 0.00 -0.07 0.00 -0.04 0.09 0.00 12 1 0.02 -0.18 0.00 0.01 -0.48 0.00 -0.04 0.26 0.00 13 1 -0.18 -0.23 0.00 0.47 0.32 0.00 0.12 0.08 0.00 14 1 0.02 0.02 0.00 -0.04 0.03 0.00 -0.10 0.04 0.00 15 1 -0.08 -0.11 0.00 -0.01 0.44 0.00 -0.01 -0.25 0.00 16 1 -0.47 -0.27 0.00 -0.40 -0.26 0.00 -0.18 -0.07 0.00 17 1 -0.04 -0.16 0.00 -0.04 -0.02 0.00 -0.47 -0.43 0.00 18 1 -0.64 -0.01 0.00 0.03 0.00 0.00 0.56 -0.03 0.00 19 8 0.00 -0.04 0.00 0.00 0.01 0.00 -0.02 0.02 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 -0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 24 1 -0.05 -0.01 0.00 -0.01 0.00 0.00 -0.04 -0.01 0.00 25 1 -0.05 -0.01 0.00 -0.01 0.00 0.00 -0.04 -0.01 0.00 43 44 45 A" A' A' Frequencies -- 1297.2485 1355.5586 1382.1135 Red. masses -- 1.0994 2.2061 1.3037 Frc consts -- 1.0901 2.3884 1.4673 IR Inten -- 0.9508 0.1089 8.3705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.02 -0.01 0.00 2 8 0.00 0.00 0.03 0.01 0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.03 0.05 0.00 0.02 0.06 0.00 6 6 0.00 0.00 0.00 0.05 -0.09 0.00 0.06 -0.09 0.00 7 6 0.00 0.00 0.00 -0.13 -0.11 0.00 0.03 0.03 0.00 8 6 0.00 0.00 0.00 0.02 0.12 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 0.13 -0.06 0.00 -0.05 0.03 0.00 10 6 0.00 0.00 0.00 -0.11 -0.05 0.00 -0.04 0.00 0.00 11 6 0.00 0.00 0.00 0.02 0.12 0.00 -0.01 -0.06 0.00 12 1 0.00 0.00 0.00 0.03 -0.30 0.00 -0.03 0.54 0.00 13 1 0.00 0.00 0.00 0.07 0.06 0.00 0.28 0.21 0.00 14 1 0.00 0.00 0.00 -0.25 0.14 0.00 0.24 -0.12 0.00 15 1 0.00 0.00 0.00 0.02 0.07 0.00 0.01 -0.27 0.00 16 1 0.00 0.00 0.00 0.35 0.20 0.00 -0.34 -0.21 0.00 17 1 0.00 0.00 0.00 0.37 0.42 0.00 0.20 0.24 0.00 18 1 0.00 0.00 0.00 -0.47 0.00 0.00 -0.37 -0.01 0.00 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 20 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 0.11 0.01 0.01 0.00 0.01 0.03 0.00 22 1 0.08 0.21 0.05 0.00 0.01 0.01 0.00 0.02 0.02 23 1 -0.08 -0.21 0.05 0.00 0.01 -0.01 0.00 0.02 -0.02 24 1 -0.64 -0.18 0.01 0.06 0.02 0.00 0.10 0.04 0.01 25 1 0.64 0.18 0.01 0.06 0.02 0.00 0.10 0.04 -0.01 46 47 48 A' A' A' Frequencies -- 1395.6616 1424.1036 1468.4949 Red. masses -- 1.2824 1.3333 1.7409 Frc consts -- 1.4718 1.5932 2.2119 IR Inten -- 5.4889 15.8360 18.2926 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.00 0.06 0.05 0.00 -0.02 -0.02 0.00 2 8 0.03 -0.02 0.00 0.02 -0.01 0.00 -0.02 0.00 0.00 3 6 -0.05 0.00 0.00 -0.02 0.00 0.00 0.06 0.02 0.00 4 6 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.08 0.05 0.00 5 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.12 0.00 6 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 0.07 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 0.00 8 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.10 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 10 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.04 -0.09 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.05 0.00 12 1 0.00 0.06 0.00 0.00 0.01 0.00 0.07 -0.18 0.00 13 1 0.05 0.04 0.00 0.02 0.01 0.00 0.22 0.08 0.00 14 1 0.03 -0.01 0.00 0.02 -0.01 0.00 0.31 -0.17 0.00 15 1 0.00 -0.04 0.00 0.00 -0.02 0.00 0.04 -0.36 0.00 16 1 -0.04 -0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.10 0.00 17 1 0.13 0.12 0.00 0.08 0.07 0.00 0.38 0.33 0.00 18 1 0.02 -0.01 0.00 0.06 0.00 0.00 0.55 0.04 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 6 0.00 0.07 0.00 -0.10 -0.10 0.00 0.01 0.00 0.00 21 1 -0.11 -0.34 0.00 0.08 0.54 0.00 0.00 -0.03 0.00 22 1 -0.13 -0.19 -0.14 0.43 0.23 0.11 -0.03 0.00 0.01 23 1 -0.13 -0.19 0.14 0.43 0.23 -0.11 -0.03 0.00 -0.01 24 1 -0.53 -0.21 -0.07 -0.27 -0.09 -0.04 0.06 0.07 0.04 25 1 -0.53 -0.21 0.07 -0.27 -0.09 0.04 0.06 0.07 -0.04 49 50 51 A" A' A' Frequencies -- 1487.5558 1493.4935 1498.3802 Red. masses -- 1.0384 1.7675 1.0516 Frc consts -- 1.3539 2.3228 1.3910 IR Inten -- 7.1646 34.4478 2.0835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.02 0.00 0.01 0.03 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.05 -0.02 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.12 -0.01 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.04 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 -0.11 0.05 0.00 0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.05 0.09 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.07 0.03 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.04 -0.08 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.06 0.03 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.08 -0.16 0.00 -0.01 0.01 0.00 13 1 0.00 0.00 0.00 0.24 0.09 0.00 -0.02 -0.01 0.00 14 1 0.00 0.00 0.00 0.35 -0.18 0.00 -0.02 0.01 0.00 15 1 0.00 0.00 0.00 0.07 -0.26 0.00 -0.01 0.01 0.00 16 1 0.00 0.00 0.00 0.19 0.04 0.00 -0.02 -0.01 0.00 17 1 0.00 0.00 0.00 -0.43 -0.42 0.00 0.04 0.04 0.00 18 1 0.00 0.00 0.00 -0.39 0.00 0.00 0.04 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.03 -0.04 0.00 21 1 0.00 0.00 0.71 -0.01 -0.01 0.00 -0.06 -0.28 0.00 22 1 -0.49 -0.04 0.05 0.00 0.02 0.01 -0.21 0.40 0.34 23 1 0.49 0.04 0.05 0.00 0.02 -0.01 -0.21 0.40 -0.34 24 1 0.01 0.04 0.00 -0.01 -0.12 -0.09 0.07 -0.28 -0.22 25 1 -0.01 -0.04 0.00 -0.01 -0.12 0.09 0.07 -0.28 0.22 52 53 54 A' A' A' Frequencies -- 1517.0967 1530.5038 1606.4238 Red. masses -- 1.0909 2.0839 4.9611 Frc consts -- 1.4793 2.8761 7.5431 IR Inten -- 6.7365 9.7999 28.0365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 2 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.00 -0.01 -0.02 0.00 -0.04 0.04 0.00 4 6 -0.01 0.01 0.00 0.03 0.00 0.00 0.13 0.04 0.00 5 6 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.09 -0.08 0.00 6 6 0.01 -0.01 0.00 -0.05 -0.13 0.00 -0.17 0.15 0.00 7 6 0.01 0.01 0.00 0.11 0.03 0.00 0.17 0.01 0.00 8 6 -0.01 0.00 0.00 -0.05 0.13 0.00 -0.15 0.14 0.00 9 6 0.00 -0.01 0.00 -0.03 -0.09 0.00 0.31 -0.17 0.00 10 6 0.01 0.01 0.00 0.13 0.05 0.00 -0.18 0.07 0.00 11 6 -0.01 0.01 0.00 -0.05 0.10 0.00 0.08 -0.19 0.00 12 1 -0.01 -0.02 0.00 -0.04 -0.47 0.00 0.08 0.36 0.00 13 1 -0.04 -0.02 0.00 -0.38 -0.29 0.00 0.00 0.20 0.00 14 1 -0.02 0.00 0.00 -0.10 -0.08 0.00 -0.50 0.24 0.00 15 1 -0.01 -0.02 0.00 -0.04 -0.43 0.00 -0.16 -0.17 0.00 16 1 -0.04 -0.03 0.00 -0.37 -0.29 0.00 -0.18 -0.22 0.00 17 1 0.05 0.05 0.00 0.00 0.03 0.00 -0.06 -0.04 0.00 18 1 0.04 0.01 0.00 -0.13 0.01 0.00 -0.07 0.05 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 20 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.18 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 22 1 0.11 -0.25 -0.21 -0.01 0.02 0.02 0.00 0.00 0.00 23 1 0.11 -0.25 0.21 -0.01 0.02 -0.02 0.00 0.00 0.00 24 1 0.26 -0.40 -0.36 -0.04 0.04 0.04 0.00 0.00 0.00 25 1 0.26 -0.40 0.36 -0.04 0.04 -0.04 0.00 0.00 0.00 55 56 57 A' A' A' Frequencies -- 1634.6666 1658.6936 1743.0455 Red. masses -- 5.2277 6.3389 10.1731 Frc consts -- 8.2303 10.2753 18.2105 IR Inten -- 39.7666 178.2424 150.3797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 2 8 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.02 -0.04 0.00 3 6 -0.03 0.05 0.00 -0.10 0.07 0.00 -0.22 0.69 0.00 4 6 0.10 0.03 0.00 0.41 0.12 0.00 -0.06 -0.10 0.00 5 6 -0.12 -0.08 0.00 -0.38 -0.21 0.00 0.10 0.09 0.00 6 6 0.15 0.14 0.00 0.12 -0.06 0.00 -0.03 -0.04 0.00 7 6 -0.21 -0.20 0.00 0.03 0.11 0.00 0.01 0.00 0.00 8 6 0.09 0.22 0.00 0.00 -0.17 0.00 0.00 -0.01 0.00 9 6 -0.12 -0.09 0.00 -0.04 0.09 0.00 -0.01 0.01 0.00 10 6 0.21 0.19 0.00 -0.02 -0.09 0.00 0.01 -0.01 0.00 11 6 -0.09 -0.23 0.00 -0.03 0.15 0.00 -0.01 0.04 0.00 12 1 -0.12 0.34 0.00 -0.01 -0.21 0.00 0.02 -0.19 0.00 13 1 -0.34 -0.16 0.00 0.07 -0.03 0.00 -0.01 -0.02 0.00 14 1 0.01 -0.17 0.00 0.10 0.02 0.00 0.02 -0.01 0.00 15 1 0.12 -0.29 0.00 -0.02 0.20 0.00 0.00 -0.01 0.00 16 1 0.37 0.17 0.00 -0.14 0.01 0.00 -0.01 -0.01 0.00 17 1 0.12 0.18 0.00 0.23 0.46 0.00 -0.12 -0.17 0.00 18 1 -0.04 0.04 0.00 -0.32 0.17 0.00 0.33 -0.11 0.00 19 8 0.01 -0.03 0.00 0.02 -0.05 0.00 0.12 -0.43 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 0.00 0.00 0.00 0.03 0.06 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.01 24 1 0.00 0.01 0.00 -0.02 0.01 0.01 0.11 0.04 -0.03 25 1 0.00 0.01 0.00 -0.02 0.01 -0.01 0.11 0.04 0.03 58 59 60 A' A' A" Frequencies -- 3036.1924 3049.2828 3081.9679 Red. masses -- 1.0349 1.0576 1.1071 Frc consts -- 5.6210 5.7940 6.1955 IR Inten -- 23.0592 13.1301 2.5211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.06 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 -0.58 0.17 0.00 -0.11 0.04 0.00 0.00 0.00 -0.01 22 1 0.10 -0.31 0.46 -0.01 0.03 -0.04 0.07 -0.20 0.28 23 1 0.10 -0.31 -0.46 -0.01 0.03 0.04 -0.07 0.20 0.28 24 1 0.00 0.01 -0.01 0.10 -0.38 0.58 -0.09 0.35 -0.49 25 1 0.00 0.01 0.01 0.10 -0.38 -0.58 0.09 -0.35 -0.49 61 62 63 A' A" A' Frequencies -- 3100.3801 3111.2621 3119.5426 Red. masses -- 1.1006 1.1053 1.0853 Frc consts -- 6.2331 6.3036 6.2229 IR Inten -- 24.5815 35.9124 7.6472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 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 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.06 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 -0.01 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 0.02 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.08 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.71 -0.67 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.18 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 0.05 0.00 0.00 0.00 0.08 0.00 0.00 0.00 21 1 0.76 -0.20 0.00 0.00 0.00 0.02 0.00 0.00 0.00 22 1 0.06 -0.23 0.35 -0.11 0.35 -0.49 0.00 0.00 0.00 23 1 0.06 -0.23 -0.35 0.11 -0.35 -0.49 0.00 0.00 0.00 24 1 0.01 -0.06 0.08 -0.05 0.20 -0.28 0.00 0.00 0.00 25 1 0.01 -0.06 -0.08 0.05 -0.20 -0.28 0.00 0.00 0.00 64 65 66 A' A' A' Frequencies -- 3157.0651 3164.9110 3175.7830 Red. masses -- 1.0865 1.0879 1.0912 Frc consts -- 6.3801 6.4204 6.4840 IR Inten -- 5.0237 1.4061 7.8165 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 0.00 0.00 0.00 0.00 -0.05 0.00 5 6 0.00 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 0.04 -0.06 0.00 -0.02 0.03 0.00 -0.01 0.02 0.00 8 6 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 9 6 0.01 0.02 0.00 0.02 0.05 0.00 0.01 0.02 0.00 10 6 0.01 -0.01 0.00 0.03 -0.05 0.00 -0.03 0.04 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 13 1 -0.11 0.17 0.00 -0.34 0.52 0.00 0.29 -0.44 0.00 14 1 -0.14 -0.27 0.00 -0.28 -0.55 0.00 -0.12 -0.22 0.00 15 1 0.48 0.02 0.00 0.11 0.01 0.00 0.50 0.02 0.00 16 1 -0.43 0.66 0.00 0.25 -0.38 0.00 0.13 -0.20 0.00 17 1 -0.06 0.06 0.00 0.03 -0.03 0.00 -0.07 0.06 0.00 18 1 0.00 -0.04 0.00 0.00 0.03 0.00 0.01 0.58 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 -- 3176.0744 3187.0764 3232.3864 Red. masses -- 1.0901 1.0969 1.0923 Frc consts -- 6.4787 6.5644 6.7242 IR Inten -- 20.0358 18.8499 39.5792 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 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 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 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 8 6 0.03 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 10 6 0.02 -0.03 0.00 0.02 -0.03 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 12 1 0.03 0.00 0.00 0.04 0.00 0.00 0.99 0.03 0.00 13 1 -0.21 0.32 0.00 -0.20 0.30 0.00 0.05 -0.08 0.00 14 1 0.09 0.17 0.00 0.29 0.58 0.00 0.00 0.00 0.00 15 1 -0.34 -0.02 0.00 0.62 0.02 0.00 -0.01 0.00 0.00 16 1 -0.11 0.17 0.00 0.12 -0.19 0.00 0.00 0.00 0.00 17 1 -0.12 0.11 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 18 1 0.02 0.79 0.00 0.00 -0.01 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 0.00 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 -- 641.331885749.904576368.77055 X 0.85555 -0.51773 0.00000 Y 0.51773 0.85555 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) 0.13505 0.01506 0.01360 Rotational constants (GHZ): 2.81405 0.31387 0.28337 Zero-point vibrational energy 537550.3 (Joules/Mol) 128.47761 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.22 52.66 102.29 141.06 172.07 (Kelvin) 253.75 264.46 350.56 372.57 462.67 544.01 580.32 597.49 721.92 769.19 860.63 923.87 997.06 1027.16 1094.01 1138.50 1170.40 1192.09 1221.66 1239.23 1297.15 1365.68 1383.17 1423.62 1466.81 1468.26 1477.97 1504.92 1516.98 1598.17 1634.51 1694.72 1700.26 1706.37 1724.37 1752.09 1861.06 1866.45 1950.34 1988.55 2008.04 2048.96 2112.83 2140.26 2148.80 2155.83 2182.76 2202.05 2311.28 2351.92 2386.49 2507.85 4368.40 4387.23 4434.26 4460.75 4476.41 4488.32 4542.31 4553.60 4569.24 4569.66 4585.49 4650.68 Zero-point correction= 0.204742 (Hartree/Particle) Thermal correction to Energy= 0.217000 Thermal correction to Enthalpy= 0.217944 Thermal correction to Gibbs Free Energy= 0.164158 Sum of electronic and zero-point Energies= -576.813016 Sum of electronic and thermal Energies= -576.800758 Sum of electronic and thermal Enthalpies= -576.799814 Sum of electronic and thermal Free Energies= -576.853601 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 136.170 45.267 113.203 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.405 Rotational 0.889 2.981 31.530 Vibrational 134.392 39.305 40.269 Vibration 1 0.593 1.986 6.537 Vibration 2 0.594 1.982 5.435 Vibration 3 0.598 1.968 4.123 Vibration 4 0.603 1.951 3.493 Vibration 5 0.609 1.933 3.107 Vibration 6 0.628 1.871 2.367 Vibration 7 0.631 1.862 2.289 Vibration 8 0.659 1.773 1.776 Vibration 9 0.668 1.748 1.669 Vibration 10 0.707 1.632 1.302 Vibration 11 0.748 1.517 1.047 Vibration 12 0.769 1.463 0.950 Vibration 13 0.779 1.437 0.908 Vibration 14 0.857 1.246 0.654 Vibration 15 0.890 1.173 0.577 Vibration 16 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.311079D-75 -75.507129 -173.861590 Total V=0 0.465055D+19 18.667504 42.983516 Vib (Bot) 0.195250D-89 -89.709409 -206.563548 Vib (Bot) 1 0.986072D+01 0.993909 2.288559 Vib (Bot) 2 0.565494D+01 0.752428 1.732530 Vib (Bot) 3 0.290044D+01 0.462464 1.064863 Vib (Bot) 4 0.209402D+01 0.320981 0.739086 Vib (Bot) 5 0.170892D+01 0.232722 0.535862 Vib (Bot) 6 0.114025D+01 0.057000 0.131247 Vib (Bot) 7 0.109128D+01 0.037938 0.087355 Vib (Bot) 8 0.803411D+00 -0.095062 -0.218889 Vib (Bot) 9 0.750464D+00 -0.124670 -0.287063 Vib (Bot) 10 0.584019D+00 -0.233573 -0.537821 Vib (Bot) 11 0.478817D+00 -0.319831 -0.736438 Vib (Bot) 12 0.440813D+00 -0.355746 -0.819135 Vib (Bot) 13 0.424350D+00 -0.372276 -0.857197 Vib (Bot) 14 0.327043D+00 -0.485395 -1.117664 Vib (Bot) 15 0.297859D+00 -0.525990 -1.211136 Vib (Bot) 16 0.250096D+00 -0.601893 -1.385910 Vib (V=0) 0.291893D+05 4.465224 10.281558 Vib (V=0) 1 0.103734D+02 1.015921 2.339244 Vib (V=0) 2 0.617701D+01 0.790778 1.820834 Vib (V=0) 3 0.344322D+01 0.536965 1.236408 Vib (V=0) 4 0.265289D+01 0.423719 0.975649 Vib (V=0) 5 0.228057D+01 0.358042 0.824423 Vib (V=0) 6 0.174506D+01 0.241810 0.556787 Vib (V=0) 7 0.170038D+01 0.230545 0.530849 Vib (V=0) 8 0.144629D+01 0.160256 0.369003 Vib (V=0) 9 0.140177D+01 0.146678 0.337739 Vib (V=0) 10 0.126882D+01 0.103399 0.238084 Vib (V=0) 11 0.119229D+01 0.076382 0.175876 Vib (V=0) 12 0.116657D+01 0.066911 0.154068 Vib (V=0) 13 0.115580D+01 0.062882 0.144792 Vib (V=0) 14 0.109746D+01 0.040388 0.092997 Vib (V=0) 15 0.108200D+01 0.034226 0.078808 Vib (V=0) 16 0.105906D+01 0.024921 0.057382 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.918405D+08 7.963034 18.335564 Rotational 0.173479D+07 6.239246 14.366395 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014265 0.000000000 -0.000005426 2 8 -0.000001978 0.000000000 -0.000000970 3 6 0.000012590 0.000000000 -0.000005964 4 6 -0.000001056 0.000000000 0.000005185 5 6 -0.000010014 0.000000000 0.000001388 6 6 0.000009025 0.000000000 -0.000009965 7 6 0.000001264 0.000000000 0.000001194 8 6 -0.000001593 0.000000000 0.000003474 9 6 0.000000026 0.000000000 -0.000005106 10 6 0.000005277 0.000000000 0.000004034 11 6 -0.000011055 0.000000000 0.000003306 12 1 0.000002904 0.000000000 -0.000000584 13 1 -0.000000358 0.000000000 -0.000001161 14 1 0.000000567 0.000000000 -0.000001464 15 1 -0.000001135 0.000000000 -0.000000521 16 1 -0.000000073 0.000000000 0.000000401 17 1 0.000002832 0.000000000 -0.000000055 18 1 0.000000758 0.000000000 0.000001133 19 8 -0.000010164 0.000000000 0.000002151 20 6 -0.000007428 0.000000000 -0.000004132 21 1 0.000002108 0.000000000 0.000000742 22 1 -0.000000821 -0.000004158 0.000002036 23 1 -0.000000821 0.000004158 0.000002036 24 1 -0.000002560 -0.000002895 0.000004134 25 1 -0.000002560 0.000002895 0.000004134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014265 RMS 0.000004134 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012685 RMS 0.000002792 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 --- 0.00149 0.00236 0.00301 0.00398 0.01229 Eigenvalues --- 0.01587 0.01714 0.01803 0.01995 0.02204 Eigenvalues --- 0.02388 0.02426 0.02616 0.02641 0.02769 Eigenvalues --- 0.02828 0.02962 0.04350 0.04485 0.04661 Eigenvalues --- 0.06117 0.07003 0.09426 0.10944 0.11574 Eigenvalues --- 0.11977 0.12058 0.12384 0.12442 0.12484 Eigenvalues --- 0.12946 0.13441 0.13822 0.14804 0.16529 Eigenvalues --- 0.17388 0.19290 0.19408 0.19610 0.20647 Eigenvalues --- 0.23334 0.23937 0.25440 0.27849 0.30029 Eigenvalues --- 0.31951 0.32131 0.32967 0.33498 0.33522 Eigenvalues --- 0.34360 0.34604 0.35290 0.35337 0.35476 Eigenvalues --- 0.35618 0.35752 0.35770 0.36195 0.37170 Eigenvalues --- 0.40424 0.41514 0.44043 0.45176 0.45795 Eigenvalues --- 0.50261 0.53238 0.81354 0.89867 Angle between quadratic step and forces= 37.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.58D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72973 0.00000 0.00000 0.00001 0.00001 2.72974 R2 2.85996 0.00001 0.00000 0.00003 0.00003 2.85998 R3 2.06274 0.00000 0.00000 -0.00002 -0.00002 2.06272 R4 2.06274 0.00000 0.00000 -0.00002 -0.00002 2.06272 R5 2.56423 0.00000 0.00000 0.00000 0.00000 2.56423 R6 2.78308 0.00000 0.00000 0.00001 0.00001 2.78309 R7 2.29145 -0.00001 0.00000 -0.00001 -0.00001 2.29144 R8 2.54991 -0.00001 0.00000 -0.00001 -0.00001 2.54990 R9 2.04697 0.00000 0.00000 0.00000 0.00000 2.04697 R10 2.76490 0.00000 0.00000 0.00002 0.00002 2.76492 R11 2.05551 0.00000 0.00000 -0.00001 -0.00001 2.05550 R12 2.65984 0.00000 0.00000 0.00001 0.00001 2.65985 R13 2.65555 -0.00001 0.00000 -0.00002 -0.00002 2.65553 R14 2.61988 0.00000 0.00000 -0.00001 -0.00001 2.61987 R15 2.04941 0.00000 0.00000 0.00000 0.00000 2.04942 R16 2.62923 0.00000 0.00000 0.00001 0.00001 2.62924 R17 2.04744 0.00000 0.00000 0.00000 0.00000 2.04743 R18 2.63066 0.00000 0.00000 -0.00001 -0.00001 2.63065 R19 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R20 2.62331 0.00000 0.00000 0.00002 0.00002 2.62333 R21 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R22 2.03872 0.00000 0.00000 0.00000 0.00000 2.03871 R23 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R24 2.06254 0.00000 0.00000 0.00001 0.00001 2.06255 R25 2.06254 0.00000 0.00000 0.00001 0.00001 2.06255 A1 1.87908 0.00000 0.00000 0.00000 0.00000 1.87908 A2 1.89629 0.00000 0.00000 -0.00002 -0.00002 1.89628 A3 1.89629 0.00000 0.00000 -0.00002 -0.00002 1.89628 A4 1.95587 0.00000 0.00000 0.00001 0.00001 1.95587 A5 1.95587 0.00000 0.00000 0.00001 0.00001 1.95587 A6 1.87902 0.00000 0.00000 0.00002 0.00002 1.87905 A7 2.02595 -0.00001 0.00000 -0.00004 -0.00004 2.02591 A8 1.90369 0.00001 0.00000 0.00001 0.00001 1.90370 A9 2.13141 -0.00001 0.00000 -0.00002 -0.00002 2.13139 A10 2.24809 0.00000 0.00000 0.00001 0.00001 2.24810 A11 2.29438 -0.00001 0.00000 -0.00003 -0.00003 2.29435 A12 1.96259 0.00001 0.00000 0.00002 0.00002 1.96261 A13 2.02621 0.00000 0.00000 0.00001 0.00001 2.02622 A14 2.37999 -0.00001 0.00000 -0.00002 -0.00002 2.37997 A15 1.96224 0.00001 0.00000 0.00003 0.00003 1.96227 A16 1.94096 0.00000 0.00000 -0.00001 -0.00001 1.94095 A17 2.02545 0.00000 0.00000 -0.00003 -0.00003 2.02542 A18 2.19942 0.00000 0.00000 0.00003 0.00003 2.19944 A19 2.05832 0.00000 0.00000 0.00000 0.00000 2.05832 A20 2.12067 0.00000 0.00000 0.00001 0.00001 2.12068 A21 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A22 2.08410 0.00000 0.00000 0.00000 0.00000 2.08410 A23 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09023 A24 2.09317 0.00000 0.00000 -0.00001 -0.00001 2.09317 A25 2.09977 0.00000 0.00000 0.00001 0.00001 2.09978 A26 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A27 2.09752 0.00000 0.00000 0.00001 0.00001 2.09753 A28 2.09861 0.00000 0.00000 -0.00001 -0.00001 2.09861 A29 2.10934 0.00000 0.00000 0.00001 0.00001 2.10935 A30 2.09209 0.00000 0.00000 0.00001 0.00001 2.09210 A31 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08174 A32 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A33 2.08165 0.00000 0.00000 0.00003 0.00003 2.08168 A34 2.10079 0.00000 0.00000 -0.00003 -0.00003 2.10076 A35 1.91377 0.00000 0.00000 -0.00002 -0.00002 1.91375 A36 1.93789 0.00000 0.00000 -0.00001 -0.00001 1.93788 A37 1.93789 0.00000 0.00000 -0.00001 -0.00001 1.93788 A38 1.89013 0.00000 0.00000 0.00001 0.00001 1.89015 A39 1.89013 0.00000 0.00000 0.00001 0.00001 1.89015 A40 1.89272 0.00000 0.00000 0.00002 0.00002 1.89274 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01981 0.00000 0.00000 -0.00001 -0.00001 -1.01981 D3 1.01981 0.00000 0.00000 0.00001 0.00001 1.01981 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.05359 0.00000 0.00000 0.00000 0.00000 -1.05360 D6 1.05359 0.00000 0.00000 0.00000 0.00000 1.05360 D7 1.05735 0.00000 0.00000 0.00002 0.00002 1.05737 D8 -3.13784 0.00000 0.00000 0.00002 0.00002 -3.13782 D9 -1.03065 0.00000 0.00000 0.00002 0.00002 -1.03063 D10 -1.05735 0.00000 0.00000 -0.00002 -0.00002 -1.05737 D11 1.03065 0.00000 0.00000 -0.00002 -0.00002 1.03063 D12 3.13784 0.00000 0.00000 -0.00002 -0.00002 3.13782 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.614666D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4445 -DE/DX = 0.0 ! ! R2 R(1,20) 1.5134 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3569 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4727 -DE/DX = 0.0 ! ! R7 R(3,19) 1.2126 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3494 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0832 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4631 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0877 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4075 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4053 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3864 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0845 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3913 -DE/DX = 0.0 ! ! R17 R(8,15) 1.0835 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3921 -DE/DX = 0.0 ! ! R19 R(9,14) 1.0837 -DE/DX = 0.0 ! ! R20 R(10,11) 1.3882 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0837 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0788 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0923 -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) 107.6634 -DE/DX = 0.0 ! ! A2 A(2,1,24) 108.6496 -DE/DX = 0.0 ! ! A3 A(2,1,25) 108.6496 -DE/DX = 0.0 ! ! A4 A(20,1,24) 112.063 -DE/DX = 0.0 ! ! A5 A(20,1,25) 112.063 -DE/DX = 0.0 ! ! A6 A(24,1,25) 107.66 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0784 -DE/DX = 0.0 ! ! A8 A(2,3,4) 109.0735 -DE/DX = 0.0 ! ! A9 A(2,3,19) 122.1206 -DE/DX = 0.0 ! ! A10 A(4,3,19) 128.8058 -DE/DX = 0.0 ! ! A11 A(3,4,5) 131.4584 -DE/DX = 0.0 ! ! A12 A(3,4,18) 112.4483 -DE/DX = 0.0 ! ! A13 A(5,4,18) 116.0933 -DE/DX = 0.0 ! ! A14 A(4,5,6) 136.3634 -DE/DX = 0.0 ! ! A15 A(4,5,17) 112.4279 -DE/DX = 0.0 ! ! A16 A(6,5,17) 111.2087 -DE/DX = 0.0 ! ! A17 A(5,6,7) 116.0496 -DE/DX = 0.0 ! ! A18 A(5,6,11) 126.0173 -DE/DX = 0.0 ! ! A19 A(7,6,11) 117.9331 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.5053 -DE/DX = 0.0 ! ! A21 A(6,7,16) 119.0843 -DE/DX = 0.0 ! ! A22 A(8,7,16) 119.4103 -DE/DX = 0.0 ! ! A23 A(7,8,9) 119.7619 -DE/DX = 0.0 ! ! A24 A(7,8,15) 119.93 -DE/DX = 0.0 ! ! A25 A(9,8,15) 120.3081 -DE/DX = 0.0 ! ! A26 A(8,9,10) 119.5792 -DE/DX = 0.0 ! ! A27 A(8,9,14) 120.1791 -DE/DX = 0.0 ! ! A28 A(10,9,14) 120.2417 -DE/DX = 0.0 ! ! A29 A(9,10,11) 120.8563 -DE/DX = 0.0 ! ! A30 A(9,10,13) 119.8681 -DE/DX = 0.0 ! ! A31 A(11,10,13) 119.2756 -DE/DX = 0.0 ! ! A32 A(6,11,10) 120.3642 -DE/DX = 0.0 ! ! A33 A(6,11,12) 119.2697 -DE/DX = 0.0 ! ! A34 A(10,11,12) 120.3661 -DE/DX = 0.0 ! ! A35 A(1,20,21) 109.6508 -DE/DX = 0.0 ! ! A36 A(1,20,22) 111.0329 -DE/DX = 0.0 ! ! A37 A(1,20,23) 111.0329 -DE/DX = 0.0 ! ! A38 A(21,20,22) 108.2966 -DE/DX = 0.0 ! ! A39 A(21,20,23) 108.2966 -DE/DX = 0.0 ! ! A40 A(22,20,23) 108.445 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(24,1,2,3) -58.4306 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) 58.4306 -DE/DX = 0.0 ! ! D4 D(2,1,20,21) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,20,22) -60.3664 -DE/DX = 0.0 ! ! D6 D(2,1,20,23) 60.3664 -DE/DX = 0.0 ! ! D7 D(24,1,20,21) 60.5815 -DE/DX = 0.0 ! ! D8 D(24,1,20,22) -179.7848 -DE/DX = 0.0 ! ! D9 D(24,1,20,23) -59.0521 -DE/DX = 0.0 ! ! D10 D(25,1,20,21) -60.5815 -DE/DX = 0.0 ! ! D11 D(25,1,20,22) 59.0521 -DE/DX = 0.0 ! ! D12 D(25,1,20,23) 179.7848 -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) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,17) 180.0 -DE/DX = 0.0 ! ! D21 D(18,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(18,4,5,17) 0.0 -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 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C11H12O2\ZDANOVSKAIA\24 -May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\cis-Ethyl cinnamate\\0,1\C,-0.000478497,-0.000000000 5,-0.0002797785\O,-0.0004285563,0.0000000002,1.4442329468\C,1.21837776 94,0.0000000002,2.0406984285\C,1.0388223119,0.000000001,3.5024520336\C ,1.9336144754,0.0000000012,4.512456223\C,3.3915522889,0.0000000009,4.6 355161807\C,3.9011175299,0.0000000014,5.9475650344\C,5.2652404897,0.00 00000012,6.1949880033\C,6.1603579541,0.0000000004,5.1298291237\C,5.675 6068013,-0.0000000001,3.8248703955\C,4.3105563358,0.0000000001,3.57241 83174\H,3.9435480695,-0.0000000003,2.557918914\H,6.368619516,-0.000000 0008,2.991716713\H,7.2280430066,0.0000000002,5.3154639228\H,5.62956995 52,0.0000000016,7.2153524573\H,3.2085055393,0.000000002,6.7820927544\H ,1.4562161197,0.0000000019,5.4898205964\H,-0.0052669791,0.0000000014,3 .7909322734\O,2.2489107812,-0.0000000004,1.4016672313\C,-1.4425697754, -0.0000000003,-0.4594414542\H,-1.4804891119,-0.0000000009,-1.551130711 7\H,-1.9686554374,-0.8854873707,-0.0983162839\H,-1.9686554369,0.885487 3707,-0.0983162848\H,0.540964645,0.8811776981,-0.349355555\H,0.5409646 446,-0.8811776998,-0.3493555541\\Version=EM64L-G09RevD.01\State=1-A'\H F=-577.0177585\RMSD=3.784e-09\RMSF=4.134e-06\ZeroPoint=0.2047421\Therm al=0.2170001\Dipole=-0.3042444,0.,0.2529106\DipoleDeriv=0.4452912,0.,0 .189757,0.,0.2984943,0.,0.5391081,0.,1.0012296,-1.4344524,0.,-0.859684 2,0.,-0.2620684,0.,-1.0146648,0.,-1.4965236,1.7666241,0.,0.6225463,0., 0.3028256,0.,1.068578,0.,2.0322409,-0.3844286,0.,-0.3852359,0.,-0.1850 417,0.,-0.6955364,0.,-0.8222419,0.9953698,0.,0.5956136,0.,-0.0686755,0 .,0.1744252,0.,0.3202266,-0.3929801,0.,-0.1626652,0.,-0.0030026,0.,0.0 375614,0.,-0.0301919,0.0916956,0.,-0.1037794,0.,-0.1142651,0.,0.107098 7,0.,0.1049237,-0.1696714,0.,0.0720678,0.,-0.1414297,0.,0.1383416,0.,0 .1215421,0.03214,0.,-0.0448608,0.,-0.1177463,0.,0.0025163,0.,0.0345641 ,-0.0469581,0.,-0.1974248,0.,-0.1324397,0.,-0.2059669,0.,-0.0477191,0. 0221994,0.,0.0965657,0.,-0.0726641,0.,-0.1280446,0.,-0.1462609,0.18363 75,0.,0.0790465,0.,0.1176065,0.,0.0839309,0.,0.1138256,-0.0201025,0.,0 .0616003,0.,0.1302295,0.,0.0936334,0.,-0.0218607,-0.1025491,0.,-0.0358 105,0.,0.1318389,0.,-0.0321238,0.,0.0652354,0.0370197,0.,-0.0569306,0. ,0.1354491,0.,-0.0691383,0.,-0.0902254,-0.0110336,0.,0.1023842,0.,0.12 69658,0.,0.0684293,0.,-0.0136991,0.0114527,0.,0.0146324,0.,0.0975171,0 .,0.072314,0.,-0.0780109,-0.0476004,0.,0.0265069,0.,0.1314474,0.,0.006 6821,0.,0.0161571,-0.9352762,0.,0.0251668,0.,-0.3216244,0.,-0.048676,0 .,-0.9383572,-0.0046164,0.,-0.0583233,0.,0.1051342,0.,-0.0808857,0.,0. 0365401,0.0214299,0.,-0.0096808,0.,0.0818194,0.,-0.0526125,0.,-0.15331 81,-0.0142276,-0.0487433,-0.0097806,-0.0870053,-0.0631723,0.0452365,0. 0545323,0.0657579,0.0619027,-0.0142276,0.0487433,-0.0097806,0.0870054, -0.0631723,-0.0452365,0.0545323,-0.0657579,0.0619027,-0.0143679,-0.071 0553,0.0240347,-0.0633369,-0.0570128,0.0552726,-0.0870173,0.0078063,-0 .065941,-0.014368,0.0710553,0.0240347,0.0633369,-0.0570128,-0.0552726, -0.0870173,-0.0078063,-0.065941\Polar=198.2434265,0.,83.4566576,47.226 1685,0.,172.340151\PG=CS [SG(C11H8O2),X(H4)]\NImag=0\\0.55114861,0.,0. 61110228,-0.02947298,0.,0.41373400,-0.08892046,0.,0.01164324,0.3923582 3,0.,-0.06807336,0.,0.,0.07761058,0.03447951,0.,-0.16286939,0.06772362 ,0.,0.43103433,-0.00172372,0.,-0.04095199,-0.18694856,0.,-0.05314347,0 .77248620,0.,0.00045737,0.,0.,-0.06494077,0.,0.,0.20891008,-0.04317912 ,0.,-0.03745710,-0.03388578,0.,-0.14805698,-0.19231973,0.,0.68824983,- 0.00476760,0.,0.00213769,-0.01072430,0.,-0.05133005,-0.09522623,0.,0.0 3662844,0.71468589,0.,0.00641296,0.,0.,0.01107920,0.,0.,-0.07980381,0. ,0.,0.11426745,-0.00049720,0.,0.00739225,-0.02424937,0.,-0.04906949,-0 .00549749,0.,-0.18758411,0.10177326,0.,0.66387702,0.00078105,0.,-0.002 88215,0.00670078,0.,0.01011099,0.01682520,0.,-0.02622028,-0.26602534,0 .,-0.14522204,0.65142421,0.,0.00050071,0.,0.,0.00186972,0.,0.,0.000946 20,0.,0.,-0.05237320,0.,0.,0.14304781,-0.00119702,0.,-0.00089326,0.003 20992,0.,-0.00231447,-0.01537870,0.,-0.03173564,-0.18851540,0.,-0.3066 3821,0.09705466,0.,0.70934066,0.00018652,0.,0.00115241,-0.00247994,0., -0.00209752,-0.00283929,0.,0.01063173,-0.02593265,0.,-0.02463706,-0.21 908428,0.,0.01550633,0.63040188,0.,-0.00029210,0.,0.,0.00046900,0.,0., -0.00637554,0.,0.,0.00575982,0.,0.,-0.06444884,0.,0.,0.15195876,0.0000 9040,0.,0.00018202,-0.00034743,0.,-0.00062675,-0.00185340,0.,0.0028607 4,-0.02509065,0.,0.00515562,-0.01452249,0.,-0.10498225,-0.02436151,0., 0.64016930,0.00002064,0.,-0.00004729,0.00045980,0.,-0.00016577,0.00034 488,0.,-0.00075165,-0.00093644,0.,0.00489817,-0.03367924,0.,-0.0396140 4,-0.13627311,0.,-0.02278373,0.70809821,0.,0.00007895,0.,0.,0.00000111 ,0.,0.,-0.00013946,0.,0.,0.00259512,0.,0.,0.00276624,0.,0.,-0.06636884 ,0.,0.,0.13652174,-0.00009214,0.,-0.00063956,0.00087978,0.,0.00138794, 0.00146095,0.,-0.00546763,0.00657704,0.,0.00640274,-0.02386965,0.,-0.0 0830453,-0.07569600,0.,-0.27287214,-0.03812859,0.,0.67317031,0.0000137 3,0.,0.00036787,-0.00058850,0.,-0.00084519,-0.00117991,0.,0.00302776,- 0.00246359,0.,-0.00343617,0.00766829,0.,-0.00051631,-0.01350360,0.,-0. 07610694,-0.32771003,0.,-0.00637617,0.66604774,0.,0.00000249,0.,0.,0.0 0003202,0.,0.,-0.00013734,0.,0.,-0.00061262,0.,0.,0.00743273,0.,0.,0.0 0739609,0.,0.,-0.06271478,0.,0.,0.13129548,-0.00002473,0.,-0.00019816, 0.00011149,0.,0.00051953,0.00123578,0.,-0.00231948,-0.00025260,0.,0.00 291650,-0.00361204,0.,-0.00636877,-0.03195648,0.,0.01314856,-0.0709227 2,0.,-0.13838984,0.02826842,0.,0.72860669,0.00006089,0.,0.00031845,-0. 00042444,0.,-0.00059331,0.00028793,0.,0.00119587,0.00023068,0.,0.00003 495,-0.00132336,0.,-0.00063770,0.00035883,0.,0.01172775,-0.04600335,0. ,0.01734664,-0.21148204,0.,0.12927837,0.73492547,0.,0.00003679,0.,0.,0 .00001324,0.,0.,-0.00015851,0.,0.,0.00006806,0.,0.,-0.00129278,0.,0.,- 0.00640393,0.,0.,0.00698991,0.,0.,-0.06225847,0.,0.,0.13468970,-0.0000 0618,0.,0.00010866,-0.00009996,0.,-0.00033329,-0.00089874,0.,0.0015387 5,-0.00071619,0.,-0.00022935,0.00017332,0.,-0.00298394,0.01000833,0.,- 0.06033207,0.06518884,0.,0.04831970,0.06316909,0.,-0.24639700,0.013429 45,0.,0.65233339,0.00001959,0.,0.00002047,-0.00006534,0.,-0.00011699,- 0.00000514,0.,0.00031245,-0.00077083,0.,-0.00245044,0.00559929,0.,0.00 697976,-0.04598434,0.,0.05531829,-0.04014446,0.,-0.03002984,0.06199681 ,0.,-0.00128651,-0.15494022,0.,-0.02922636,0.68782832,0.,-0.00012031,0 .,0.,-0.00030410,0.,0.,0.00036551,0.,0.,0.00027754,0.,0.,0.00685754,0. ,0.,0.00677802,0.,0.,-0.00613629,0.,0.,0.00770151,0.,0.,-0.06272095,0. ,0.,0.13335514,0.00011337,0.,0.00056342,-0.00154768,0.,-0.00064844,0.0 0247647,0.,-0.00014806,-0.00092849,0.,-0.00220401,0.00674105,0.,-0.002 02930,0.01311726,0.,0.04742305,-0.03225847,0.,-0.02649500,0.04380204,0 .,-0.05533120,-0.09534530,0.,-0.30196360,-0.03867139,0.,0.70236878,-0. 00000733,0.,0.00009890,-0.00070365,0.,0.00023008,0.00207430,0.,-0.0037 5650,0.00432650,0.,0.00577478,-0.03287273,0.,0.02028819,-0.18483601,0. ,0.05738613,0.05654668,0.,0.03835258,-0.05759803,0.,0.01986522,-0.0076 8796,0.,-0.08344831,-0.32650596,0.,-0.00472859,0.66594962,0.,0.0000841 1,0.,0.,-0.00028046,0.,0.,0.00014347,0.,0.,-0.00046792,0.,0.,0.0020062 2,0.,0.,-0.06702510,0.,0.,0.00802900,0.,0.,-0.00519228,0.,0.,0.0068406 3,0.,0.,-0.06297667,0.,0.,0.14046946,0.00007551,0.,0.00043884,-0.00025 051,0.,-0.00100677,-0.00331011,0.,0.00427138,-0.00360635,0.,-0.0051288 4,0.00970394,0.,0.01393726,0.10221170,0.,-0.23463897,0.00209585,0.,-0. 05264310,0.01921470,0.,-0.00684158,-0.03869335,0.,0.01241419,-0.067609 13,0.,-0.13967679,0.05041236,0.,0.72800942,-0.00012717,0.,-0.00089050, 0.00307010,0.,0.00055343,-0.00842292,0.,0.00479052,-0.00092678,0.,-0.0 0192011,0.00308111,0.,0.00023979,0.01197792,0.,0.02229434,-0.00311336, 0.,0.00409795,-0.00104276,0.,0.00082296,-0.00513800,0.,-0.00036158,-0. 00586481,0.,-0.02850600,-0.09159333,0.,-0.09090505,0.09621386,0.,0.000 14124,0.,0.,0.00064904,0.,0.,0.00012928,0.,0.,-0.00036411,0.,0.,-0.003 62265,0.,0.,0.00429539,0.,0.,0.00646882,0.,0.,-0.00088890,0.,0.,0.0079 0096,0.,0.,0.00485763,0.,0.,-0.04198544,0.,0.,0.02877712,-0.00010628,0 .,-0.00038506,0.00157022,0.,0.00000878,-0.00270116,0.,0.00387952,0.000 37962,0.,-0.00121913,0.00062442,0.,0.00120367,-0.00886077,0.,-0.017145 11,0.00345431,0.,-0.00086491,0.00018536,0.,0.00068827,0.00043499,0.,0. 00114298,0.00043312,0.,0.00372549,-0.08656066,0.,-0.31759877,0.0952655 2,0.,0.33444183,-0.00000340,0.,0.00010909,-0.00005114,0.,-0.00023158,- 0.00014519,0.,0.00059968,-0.00016253,0.,-0.00025291,0.00002369,0.,0.00 148943,-0.00485974,0.,-0.00241332,-0.00052700,0.,-0.00100197,0.0002687 4,0.,-0.00256039,0.01101085,0.,-0.01003389,-0.17132689,0.,0.13450639,- 0.01632467,0.,0.02550830,0.00121686,0.,-0.00014315,0.18006909,0.,0.000 01964,0.,0.,-0.00000952,0.,0.,0.00008721,0.,0.,-0.00003688,0.,0.,0.000 23403,0.,0.,0.00782669,0.,0.,-0.00076089,0.,0.,0.00690036,0.,0.,0.0030 6637,0.,0.,-0.03703284,0.,0.,0.00336449,0.,0.,-0.00433387,0.,0.,0.0255 7797,-0.00001527,0.,-0.00006676,0.00013680,0.,0.00010595,-0.00013438,0 .,-0.00012726,0.00007899,0.,0.00010237,-0.00035458,0.,0.00026011,-0.00 179145,0.,0.00119394,-0.00106387,0.,-0.00006570,-0.00343268,0.,-0.0042 7985,0.02118985,0.,-0.01816306,0.13445456,0.,-0.22226087,-0.00493203,0 .,0.00827162,0.00027549,0.,0.00074022,-0.14525313,0.,0.23412764,0.0000 1660,0.,0.00008995,-0.00017422,0.,-0.00014013,0.00024850,0.,0.00007578 ,-0.00003306,0.,-0.00009033,0.00003267,0.,0.00001277,0.00063003,0.,0.0 0028653,-0.00044346,0.,0.00389650,-0.01554664,0.,-0.00594187,-0.326155 86,0.,-0.04608660,-0.00671307,0.,0.00041706,0.00130370,0.,-0.00224906, -0.00032607,0.,0.00030357,0.00077854,0.,-0.00031313,0.34655327,0.,0.00 000480,0.,0.,0.00006760,0.,0.,0.00007543,0.,0.,0.00000004,0.,0.,-0.001 18143,0.,0.,-0.00115960,0.,0.,0.00744569,0.,0.,0.00362701,0.,0.,-0.037 18983,0.,0.,0.00377201,0.,0.,0.00718491,0.,0.,-0.00011075,0.,0.,-0.003 71165,0.,0.,0.02488499,0.00000908,0.,0.00005270,-0.00016295,0.,-0.0000 4317,0.00033150,0.,-0.00015796,0.00001981,0.,0.00007155,0.00006089,0., 0.00010896,0.00037650,0.,-0.00125774,0.00308269,0.,-0.00342851,0.02490 327,0.,0.00896859,-0.04615275,0.,-0.06877401,-0.03051804,0.,0.00044175 ,-0.00140006,0.,-0.00557945,-0.00120925,0.,0.00022974,0.00055748,0.,0. 00103562,0.04997721,0.,0.06720019,0.00001144,0.,0.00007313,-0.00008310 ,0.,-0.00016663,-0.00001299,0.,0.00036070,-0.00049469,0.,0.00003225,-0 .00000171,0.,-0.00155859,-0.00518586,0.,0.00052287,-0.00599274,0.,-0.0 3139677,-0.09116102,0.,-0.08665197,0.01152884,0.,0.02040500,-0.0022301 6,0.,0.00330907,-0.00101655,0.,0.00058961,0.00008327,0.,-0.00009579,0. 00035054,0.,0.00103050,0.00088512,0.,-0.00061941,0.09231910,0.,0.00000 935,0.,0.,-0.00001014,0.,0.,0.00004183,0.,0.,-0.00018233,0.,0.,0.00039 208,0.,0.,0.00751714,0.,0.,0.00267598,0.,0.,-0.03587621,0.,0.,0.002871 53,0.,0.,0.00709974,0.,0.,-0.00092114,0.,0.,-0.00119202,0.,0.,0.000212 44,0.,0.,-0.00377388,0.,0.,0.02523369,0.00002004,0.,0.00008563,-0.0001 4373,0.,-0.00016337,0.00011584,0.,0.00026967,-0.00014844,0.,-0.0001235 1,0.00026938,0.,-0.00021197,-0.00066852,0.,0.00208864,-0.00010266,0.,- 0.00158456,-0.08686326,0.,-0.30340805,-0.01065341,0.,-0.01828695,0.004 33564,0.,-0.00172791,0.00062690,0.,0.00042338,-0.00003431,0.,0.0000085 7,-0.00057579,0.,-0.00096794,0.00023742,0.,0.00096354,0.09396217,0.,0. 32193987,-0.00001627,0.,-0.00006559,0.00007229,0.,0.00012741,-0.000076 44,0.,-0.00029418,0.00043496,0.,0.00011824,0.00023574,0.,-0.00274276,0 .00787187,0.,-0.00750981,-0.16874788,0.,0.13348894,-0.01552854,0.,0.02 604517,-0.00507976,0.,-0.00265788,-0.00038815,0.,-0.00076840,0.0002432 6,0.,-0.00265563,0.00045447,0.,-0.00037787,0.00000663,0.,0.00009288,-0 .00085319,0.,0.00125258,0.00102639,0.,-0.00031394,0.18056270,0.,-0.000 03281,0.,0.,-0.00008088,0.,0.,0.00034391,0.,0.,0.00026045,0.,0.,-0.003 83608,0.,0.,0.00319492,0.,0.,-0.03597004,0.,0.,0.00371992,0.,0.,0.0074 3133,0.,0.,-0.00087540,0.,0.,0.00559414,0.,0.,0.00045561,0.,0.,-0.0010 6171,0.,0.,0.00006016,0.,0.,-0.00406753,0.,0.,0.02453908,0.00002524,0. ,-0.00000405,-0.00017936,0.,0.00012789,0.00057893,0.,-0.00033674,-0.00 062495,0.,0.00075361,0.00326081,0.,0.00006340,0.02031889,0.,-0.0181164 6,0.13230561,0.,-0.22081367,-0.00508098,0.,0.00802198,-0.00169962,0.,0 .00128917,-0.00095788,0.,-0.00010610,-0.00373259,0.,-0.00478870,0.0014 6321,0.,-0.00064609,0.00010663,0.,0.00001250,-0.00035101,0.,0.00020343 ,0.00040739,0.,0.00085253,-0.14353392,0.,0.23284899,-0.00022187,0.,0.0 0008617,-0.00007557,0.,-0.00100010,-0.00176837,0.,-0.00207323,0.007109 01,0.,-0.02189792,-0.10683593,0.,0.10736558,-0.01639793,0.,0.02876809, -0.00052446,0.,0.00287363,0.00003658,0.,-0.00064094,0.00019419,0.,-0.0 0023773,-0.00024333,0.,0.00170579,-0.00516086,0.,-0.00268386,0.0000488 8,0.,-0.00018868,-0.00047695,0.,-0.00009717,0.00003587,0.,-0.00011754, -0.00004135,0.,-0.00000765,-0.00017090,0.,-0.00174206,0.12297836,0.,-0 .00063370,0.,0.,-0.00108519,0.,0.,0.01350703,0.,0.,0.00736289,0.,0.,-0 .04231107,0.,0.,0.00523572,0.,0.,-0.00140344,0.,0.,0.00012068,0.,0.,0. 00016485,0.,0.,-0.00045671,0.,0.,0.00307491,0.,0.,0.00005967,0.,0.,-0. 00028756,0.,0.,0.00002913,0.,0.,-0.00000809,0.,0.,0.00026621,0.,0.,0.0 2632400,-0.00030696,0.,0.00032135,-0.00031363,0.,-0.00184212,-0.003112 92,0.,0.00045198,0.00925252,0.,-0.02536608,0.10719569,0.,-0.26799376,0 .00013045,0.,-0.00063559,-0.00408822,0.,0.00043109,0.00024513,0.,0.000 30356,-0.00013159,0.,0.00021018,-0.00017257,0.,-0.00018228,-0.00032847 ,0.,0.00091145,-0.00010138,0.,0.00005484,0.00004705,0.,0.00002354,0.00 000911,0.,0.00003967,0.00004607,0.,0.00000548,-0.00046523,0.,0.0005162 0,-0.10767096,0.,0.29215036,0.00046250,0.,0.00040264,0.00115004,0.,-0. 00287596,-0.00673196,0.,-0.00060125,-0.31224727,0.,0.07720052,-0.02013 585,0.,0.00394366,0.00164860,0.,-0.00251226,-0.00078091,0.,0.00027719, -0.00002193,0.,-0.00036800,0.00006270,0.,-0.00000151,-0.00002664,0.,0. 00007645,0.00008895,0.,0.00009798,0.00008414,0.,0.00003659,-0.00002805 ,0.,0.00000229,-0.00001549,0.,-0.00000490,-0.00008964,0.,-0.00001332,0 .00001327,0.,-0.00006911,0.00103065,0.,-0.00046134,0.33403317,0.,-0.00 026579,0.,0.,-0.00080659,0.,0.,0.00170827,0.,0.,-0.03305278,0.,0.,0.00 360381,0.,0.,0.01056546,0.,0.,0.00013944,0.,0.,-0.00057921,0.,0.,0.000 14002,0.,0.,-0.00077423,0.,0.,-0.00002375,0.,0.,0.00034179,0.,0.,-0.00 001802,0.,0.,0.00007235,0.,0.,-0.00003108,0.,0.,0.00003736,0.,0.,-0.00 797425,0.,0.,0.02444890,-0.00025603,0.,0.00008206,-0.00162152,0.,-0.00 133830,0.03322724,0.,-0.00367634,0.07573203,0.,-0.07598287,-0.02760467 ,0.,0.00407248,-0.00129775,0.,-0.00226108,-0.00060268,0.,0.00045686,-0 .00008821,0.,-0.00025846,0.00003934,0.,-0.00003588,-0.00005484,0.,0.00 020453,-0.00004757,0.,-0.00037741,-0.00036188,0.,-0.00017338,-0.000066 90,0.,-0.00000512,-0.00000591,0.,0.00000724,-0.00009613,0.,-0.00002372 ,0.00007713,0.,-0.00006386,-0.00204995,0.,0.00088499,-0.07601972,0.,0. 08699736,0.00013027,0.,0.01960766,-0.11237938,0.,0.00237884,-0.4886155 5,0.,0.24844801,-0.00566740,0.,0.03996083,-0.01250033,0.,-0.00571814,0 .00425660,0.,0.00107833,-0.00055900,0.,-0.00267860,0.00179179,0.,-0.00 143511,-0.00038807,0.,0.00140198,-0.00023334,0.,-0.00350100,-0.0062191 9,0.,0.00209120,0.00036401,0.,-0.00359047,0.00019187,0.,0.00012584,-0. 00022210,0.,-0.00038749,0.00010881,0.,-0.00003901,-0.00006375,0.,-0.00 050143,0.00048896,0.,0.00021709,0.00143713,0.,0.00105374,0.61814303,0. ,-0.00626920,0.,0.,0.02844412,0.,0.,-0.07717121,0.,0.,0.01972339,0.,0. ,-0.00057786,0.,0.,0.00105128,0.,0.,-0.00019181,0.,0.,0.00001421,0.,0. ,-0.00017975,0.,0.,0.00025171,0.,0.,0.00209860,0.,0.,-0.00148093,0.,0. ,-0.00002547,0.,0.,-0.00008365,0.,0.,0.00001092,0.,0.,0.00001788,0.,0. ,-0.00204130,0.,0.,0.00245402,0.,0.,0.03214529,-0.00204857,0.,-0.00377 995,0.00247203,0.,0.03146838,0.25563803,0.,-0.28081818,0.04226349,0.,- 0.03018072,0.00753905,0.,0.00561803,-0.00164326,0.,0.00076510,-0.00046 725,0.,0.00112550,-0.00027403,0.,0.00050872,-0.00094965,0.,0.00021438, -0.00074865,0.,-0.00182477,-0.00412264,0.,-0.00012890,-0.00565083,0.,- 0.00814564,-0.00034020,0.,0.00004125,-0.00010196,0.,-0.00007413,-0.000 12058,0.,-0.00010827,0.00015631,0.,0.00016497,-0.00025388,0.,-0.000039 15,0.00100139,0.,-0.00896446,-0.29099098,0.,0.28795296,-0.20144007,0., -0.03236272,0.00078743,0.,-0.00554911,-0.00192631,0.,0.00182931,0.0006 4460,0.,0.00021102,-0.00030234,0.,0.00007081,0.00006042,0.,0.00000905, 0.00000200,0.,-0.00003766,0.00002209,0.,-0.00001368,0.00001786,0.,0.00 000890,-0.00000039,0.,0.00001787,-0.00001156,0.,0.00002866,-0.00002112 ,0.,-0.00001800,0.00000469,0.,-0.00000288,0.00000326,0.,0.00000115,0.0 0000441,0.,0.00000440,-0.00000343,0.,-0.00000083,0.00003106,0.,0.00005 923,-0.00001538,0.,0.00000510,0.00051547,0.,-0.00144726,0.49249453,0., -0.08604699,0.,0.,0.00138600,0.,0.,-0.00006149,0.,0.,0.00009420,0.,0., -0.00003622,0.,0.,0.00002985,0.,0.,-0.00000583,0.,0.,0.00000289,0.,0., -0.00000235,0.,0.,0.00000386,0.,0.,0.00000940,0.,0.,-0.00001418,0.,0., -0.00000259,0.,0.,-0.00000078,0.,0.,0.00000069,0.,0.,0.00000226,0.,0., -0.00003303,0.,0.,0.00006978,0.,0.,0.00110460,0.,0.,0.57134683,-0.0187 2935,0.,-0.07667727,-0.04774343,0.,-0.03244645,0.00703884,0.,-0.006568 43,-0.00228744,0.,-0.00105417,0.00065017,0.,-0.00037759,-0.00007818,0. ,-0.00002060,-0.00001991,0.,0.00006488,-0.00004489,0.,0.00002884,-0.00 003853,0.,-0.00001964,-0.00000116,0.,-0.00002469,0.00001422,0.,-0.0000 7303,0.00003219,0.,0.00001359,-0.00001718,0.,0.00000524,-0.00000715,0. ,-0.00000118,-0.00001003,0.,-0.00000848,0.00000714,0.,0.00001205,-0.00 009928,0.,-0.00016349,0.00001292,0.,0.00006892,-0.00162560,0.,0.003374 83,-0.02886408,0.,0.56428514,0.00348334,0.,-0.03005457,-0.00873535,0., -0.00468050,0.00238650,0.,-0.00165336,-0.00083355,0.,-0.00036751,0.000 29228,0.,-0.00012250,-0.00004089,0.,-0.00000567,-0.00000938,0.,0.00003 278,-0.00001913,0.,0.00001247,-0.00002178,0.,-0.00000605,-0.00000171,0 .,-0.00002685,-0.00000156,0.,-0.00002521,0.00004080,0.,0.00001550,-0.0 0000770,0.,0.00000338,-0.00000473,0.,-0.00000236,-0.00000499,0.,-0.000 00490,0.00000359,0.,0.00000286,-0.00003914,0.,-0.00006449,-0.00000006, 0.,-0.00000023,-0.00056698,0.,0.00073061,-0.04884133,0.,-0.00608851,0. 05056639,0.,-0.00220091,0.,0.,0.00100439,0.,0.,0.00053585,0.,0.,-0.000 06542,0.,0.,-0.00001687,0.,0.,0.00000169,0.,0.,-0.00000285,0.,0.,0.000 00120,0.,0.,-0.00000267,0.,0.,0.00000622,0.,0.,-0.00001036,0.,0.,-0.00 000269,0.,0.,0.00000160,0.,0.,0.00000006,0.,0.,0.00000038,0.,0.,0.0000 0092,0.,0.,0.00001419,0.,0.,-0.00001331,0.,0.,-0.00014548,0.,0.,-0.046 13386,0.,0.,0.04528695,0.00236742,0.,-0.00991940,-0.00369502,0.,-0.000 28144,0.00177538,0.,0.00044766,-0.00027197,0.,-0.00021178,0.00023931,0 .,0.00002272,-0.00005663,0.,-0.00000763,-0.00000812,0.,0.00004103,-0.0 0002095,0.,0.00001539,-0.00002710,0.,-0.00000462,-0.00000415,0.,-0.000 04068,-0.00000480,0.,-0.00002801,0.00005385,0.,0.00002056,-0.00000857, 0.,0.00000563,-0.00000769,0.,-0.00000367,-0.00000597,0.,-0.00000741,0. 00000559,0.,0.00000285,-0.00001820,0.,-0.00002507,0.00001306,0.,0.0000 2678,-0.00074359,0.,0.00024808,-0.00877153,0.,-0.30745712,0.01008392,0 .,0.33537035,-0.01792785,-0.02949849,0.01238145,0.00281997,0.00096615, 0.00131287,-0.00082975,0.00010943,0.00036427,-0.00001379,-0.00002627,- 0.00003461,0.00003438,-0.00000142,-0.00000690,-0.00000700,-0.00001108, 0.00000270,-0.00000362,0.00000747,0.00000260,0.00000028,-0.00000088,-0 .00000218,-0.00000552,0.00000216,0.00000423,-0.00000534,0.00000548,-0. 00001793,-0.00000369,0.00000603,0.00000877,0.00002841,-0.00001424,0.00 001461,0.00000132,-0.00000268,0.00000205,-0.00000231,-0.00000175,-0.00 000172,-0.00000114,-0.00000106,-0.00000237,0.00000140,-0.00000166,-0.0 0000263,-0.00000192,0.00000034,-0.00000769,0.00001455,-0.00002107,-0.0 0003875,0.00024465,0.00024621,-0.00075629,-0.10549667,-0.09860095,0.04 041868,0.00018467,0.00215367,-0.00010195,0.11697930,0.00011690,0.00096 310,-0.00054087,0.00011519,0.00032364,-0.00053586,-0.00012299,0.000060 57,-0.00010313,-0.00009570,0.00000207,-0.00001447,0.00004558,0.0000095 5,-0.00001334,-0.00000415,-0.00000283,0.00000174,-0.00000090,-0.000001 61,0.00000300,0.00000088,0.00000170,-0.00000127,0.00000095,0.00000054, 0.00000180,-0.00000268,0.00000017,-0.00000411,0.00000503,0.00000558,0. 00000308,0.00000482,-0.00000441,0.00000573,0.00000243,-0.00000106,0.00 000039,-0.00000053,-0.00000074,-0.00000021,-0.00000052,-0.00000067,-0. 00000113,0.00000060,-0.00000139,-0.00000211,-0.00000592,0.00000049,-0. 00001018,-0.00000738,-0.00002149,-0.00003763,0.00027844,-0.00004818,-0 .00010907,-0.10058314,-0.22335643,0.07141219,0.00150153,0.00085247,-0. 00010542,0.11095174,0.23918396,-0.00590940,-0.00972380,0.00218514,0.00 103880,-0.00048625,0.00205149,-0.00093842,0.00005662,-0.00005423,0.000 10496,0.00005938,0.00014585,-0.00009970,-0.00000570,-0.00002374,0.0000 3254,-0.00000621,0.00000824,0.00000435,0.00000274,-0.00002174,0.000011 65,-0.00000046,-0.00000992,0.00001326,0.00000054,0.00000430,0.00000229 ,-0.00000077,0.00001351,-0.00000262,-0.00000080,0.00002151,-0.00001311 ,-0.00000013,-0.00000471,0.00000450,0.00000081,-0.00000267,0.00000339, 0.00000016,0.00000095,0.00000304,0.00000028,0.00000363,-0.00000315,-0. 00000020,-0.00000237,0.00000398,-0.00000403,0.00000861,0.00000304,-0.0 0001617,-0.00004377,0.00032193,0.00003020,-0.00036174,0.04254417,0.071 98050,-0.07652700,0.01546792,0.02670491,-0.00946834,-0.04475258,-0.079 26127,0.07840538,-0.01792785,0.02949849,0.01238145,0.00281997,-0.00096 615,0.00131287,-0.00082975,-0.00010943,0.00036427,-0.00001379,0.000026 27,-0.00003461,0.00003438,0.00000142,-0.00000690,-0.00000700,0.0000110 8,0.00000270,-0.00000362,-0.00000747,0.00000260,0.00000028,0.00000088, -0.00000218,-0.00000552,-0.00000216,0.00000423,-0.00000534,-0.00000548 ,-0.00001793,-0.00000369,-0.00000603,0.00000877,0.00002841,0.00001424, 0.00001461,0.00000132,0.00000268,0.00000205,-0.00000231,0.00000175,-0. 00000172,-0.00000114,0.00000106,-0.00000237,0.00000140,0.00000166,-0.0 0000263,-0.00000192,-0.00000034,-0.00000769,0.00001455,0.00002107,-0.0 0003875,0.00024465,-0.00024621,-0.00075629,-0.10549667,0.09860095,0.04 041868,0.00018467,-0.00215367,-0.00010195,0.00783347,-0.01234588,-0.00 640530,0.11697930,-0.00011690,0.00096310,0.00054087,-0.00011519,0.0003 2364,0.00053587,0.00012299,0.00006057,0.00010313,0.00009570,0.00000207 ,0.00001447,-0.00004558,0.00000955,0.00001334,0.00000415,-0.00000283,- 0.00000174,0.00000090,-0.00000161,-0.00000300,-0.00000088,0.00000170,0 .00000127,-0.00000095,0.00000054,-0.00000180,0.00000268,0.00000017,0.0 0000411,-0.00000503,0.00000558,-0.00000308,-0.00000482,-0.00000441,-0. 00000573,-0.00000243,-0.00000106,-0.00000039,0.00000053,-0.00000074,0. 00000021,0.00000052,-0.00000067,0.00000113,-0.00000060,-0.00000139,0.0 0000211,0.00000592,0.00000049,0.00001018,0.00000738,-0.00002149,0.0000 3763,-0.00027844,-0.00004818,0.00010907,0.10058314,-0.22335643,-0.0714 1219,-0.00150153,0.00085247,0.00010542,0.01234588,-0.02046550,-0.00940 849,-0.11095174,0.23918396,-0.00590940,0.00972380,0.00218514,0.0010388 0,0.00048625,0.00205149,-0.00093842,-0.00005662,-0.00005423,0.00010496 ,-0.00005938,0.00014585,-0.00009970,0.00000570,-0.00002374,0.00003254, 0.00000621,0.00000824,0.00000435,-0.00000274,-0.00002174,0.00001165,0. 00000046,-0.00000992,0.00001326,-0.00000054,0.00000430,0.00000229,0.00 000077,0.00001351,-0.00000262,0.00000080,0.00002151,-0.00001311,0.0000 0013,-0.00000471,0.00000450,-0.00000081,-0.00000267,0.00000339,-0.0000 0016,0.00000095,0.00000304,-0.00000028,0.00000363,-0.00000315,0.000000 20,-0.00000237,0.00000398,0.00000403,0.00000861,0.00000304,0.00001617, -0.00004377,0.00032193,-0.00003020,-0.00036174,0.04254417,-0.07198050, -0.07652699,0.01546792,-0.02670491,-0.00946834,-0.00640530,0.00940849, 0.00362941,-0.04475258,0.07926127,0.07840538,-0.11162580,-0.10397320,0 .03792862,0.00105768,0.00211138,0.00235336,0.00131429,0.00068322,-0.00 194685,-0.00009590,-0.00056696,0.00029188,0.00001403,0.00003125,-0.000 07297,0.00001948,-0.00001639,0.00001001,-0.00001008,-0.00000533,0.0000 0911,-0.00000030,0.00000286,0.00001579,-0.00001118,-0.00000234,-0.0000 0619,0.00000574,0.00003521,0.00001760,0.00000688,-0.00000540,-0.000029 55,-0.00005795,-0.00002710,-0.00004480,-0.00000544,0.00000027,-0.00000 206,0.00000248,-0.00000719,0.00000301,-0.00000043,-0.00000077,0.000000 94,0.00000016,0.00000372,0.00000471,0.00000346,0.00005289,0.00001542,0 .00002647,0.00000525,0.00005845,-0.00025108,0.00017714,0.00043572,-0.0 1551628,-0.02584475,0.00853094,0.00099301,0.00011574,-0.00034517,-0.00 521966,0.00049332,-0.00220954,0.00137587,0.00034763,0.00077399,0.12007 934,-0.10282925,-0.22842086,0.06239112,0.00373482,0.00615886,0.0042122 6,-0.00390041,0.00070779,0.00010017,0.00030536,-0.00047309,0.00024048, -0.00010791,0.00001042,-0.00006230,0.00004707,-0.00000012,0.00001822,- 0.00001017,-0.00000727,-0.00003079,0.00002193,0.00000491,-0.00001385,0 .00000176,-0.00000260,0.00001553,-0.00001167,0.00003537,-0.00001290,-0 .00001002,-0.00001369,0.00003709,0.00002519,-0.00003609,0.00001943,0.0 0000822,-0.00000386,0.00000148,-0.00000061,-0.00000556,-0.00000107,0.0 0000139,-0.00000100,-0.00000080,-0.00000051,0.00000154,-0.00000550,0.0 0000378,0.00003704,0.00000421,0.00006433,0.00000040,-0.00008904,0.0009 3526,0.00047350,-0.00211532,0.00128630,0.00249990,-0.00151525,-0.00068 696,0.00001803,-0.00038206,0.00100608,0.00156087,-0.00014173,-0.000380 93,0.00093959,-0.00021986,0.11344326,0.23835778,0.03528503,0.05583822, -0.06722063,0.01220784,0.02949913,-0.03385767,0.00864998,0.00108710,0. 00129642,-0.00064014,-0.00116163,-0.00098556,0.00043182,-0.00009380,0. 00012695,-0.00018677,0.00007167,-0.00005352,-0.00000460,-0.00000572,0. 00010629,-0.00006057,-0.00001012,0.00004278,-0.00004993,-0.00000266,-0 .00002829,-0.00000546,0.00001378,-0.00004517,0.00000905,-0.00003664,-0 .00010512,0.00003893,0.00000020,0.00001474,-0.00001704,0.00000289,0.00 000812,-0.00000892,0.00000130,-0.00000253,-0.00001149,-0.00000002,-0.0 0001122,0.00001007,0.00001003,0.00000542,-0.00001403,0.00010526,-0.000 03719,-0.00007170,0.00008384,0.00022360,-0.00289796,-0.00008754,0.0016 5273,-0.00513304,-0.00983114,0.00504631,0.00064267,0.00005785,0.000361 22,-0.00285481,0.00042210,-0.00001231,0.00047348,0.00051846,0.00005453 ,-0.04100992,-0.06946605,0.08777818,-0.11162580,0.10397320,0.03792863, 0.00105768,-0.00211138,0.00235336,0.00131429,-0.00068322,-0.00194685,- 0.00009590,0.00056696,0.00029188,0.00001403,-0.00003125,-0.00007297,0. 00001948,0.00001639,0.00001001,-0.00001008,0.00000533,0.00000911,-0.00 000030,-0.00000286,0.00001579,-0.00001118,0.00000234,-0.00000619,0.000 00574,-0.00003521,0.00001760,0.00000688,0.00000540,-0.00002955,-0.0000 5795,0.00002710,-0.00004480,-0.00000544,-0.00000027,-0.00000206,0.0000 0248,0.00000719,0.00000301,-0.00000043,0.00000077,0.00000094,0.0000001 6,-0.00000372,0.00000471,0.00000346,-0.00005289,0.00001542,0.00002647, -0.00000525,0.00005845,-0.00025108,-0.00017714,0.00043572,-0.01551627, 0.02584475,0.00853094,0.00099301,-0.00011574,-0.00034517,0.00137587,-0 .00034763,0.00077399,-0.00521966,-0.00049332,-0.00220954,0.00789519,-0 .01294631,-0.00478250,0.12007934,0.10282925,-0.22842086,-0.06239112,-0 .00373482,0.00615886,-0.00421226,0.00390041,0.00070779,-0.00010017,-0. 00030536,-0.00047309,-0.00024048,0.00010791,0.00001042,0.00006230,-0.0 0004707,-0.00000012,-0.00001822,0.00001017,-0.00000727,0.00003079,-0.0 0002193,0.00000491,0.00001385,-0.00000176,-0.00000260,-0.00001553,0.00 001167,0.00003537,0.00001290,0.00001002,-0.00001369,-0.00003709,-0.000 02519,-0.00003609,-0.00001943,-0.00000822,-0.00000386,-0.00000148,0.00 000061,-0.00000556,0.00000107,-0.00000139,-0.00000100,0.00000080,0.000 00051,0.00000154,0.00000550,-0.00000378,0.00003704,-0.00000421,-0.0000 6433,0.00000040,0.00008904,-0.00093526,0.00047350,0.00211532,-0.001286 30,0.00249990,0.00151525,0.00068696,0.00001803,0.00038206,0.00038093,0 .00093959,0.00021986,-0.00100608,0.00156087,0.00014173,0.01294631,-0.0 2184185,-0.00701651,-0.11344326,0.23835778,0.03528503,-0.05583822,-0.0 6722063,0.01220784,-0.02949913,-0.03385767,0.00864998,-0.00108710,0.00 129642,-0.00064014,0.00116163,-0.00098556,0.00043182,0.00009380,0.0001 2695,-0.00018677,-0.00007167,-0.00005352,-0.00000460,0.00000572,0.0001 0629,-0.00006057,0.00001012,0.00004278,-0.00004993,0.00000266,-0.00002 829,-0.00000546,-0.00001378,-0.00004517,0.00000905,0.00003664,-0.00010 512,0.00003893,-0.00000020,0.00001474,-0.00001704,-0.00000289,0.000008 12,-0.00000892,-0.00000130,-0.00000253,-0.00001149,0.00000002,-0.00001 122,0.00001007,-0.00001003,0.00000542,-0.00001403,-0.00010526,-0.00003 719,-0.00007170,-0.00008384,0.00022360,-0.00289796,0.00008754,0.001652 73,-0.00513304,0.00983114,0.00504631,0.00064267,-0.00005785,0.00036122 ,0.00047348,-0.00051846,0.00005453,-0.00285481,-0.00042210,-0.00001231 ,-0.00478250,0.00701651,0.00564191,-0.04100992,0.06946605,0.08777818\\ -0.00001426,0.,0.00000543,0.00000198,0.,0.00000097,-0.00001259,0.,0.00 000596,0.00000106,0.,-0.00000519,0.00001001,0.,-0.00000139,-0.00000903 ,0.,0.00000996,-0.00000126,0.,-0.00000119,0.00000159,0.,-0.00000347,-0 .00000003,0.,0.00000511,-0.00000528,0.,-0.00000403,0.00001105,0.,-0.00 000331,-0.00000290,0.,0.00000058,0.00000036,0.,0.00000116,-0.00000057, 0.,0.00000146,0.00000114,0.,0.00000052,0.00000007,0.,-0.00000040,-0.00 000283,0.,0.00000006,-0.00000076,0.,-0.00000113,0.00001016,0.,-0.00000 215,0.00000743,0.,0.00000413,-0.00000211,0.,-0.00000074,0.00000082,0.0 0000416,-0.00000204,0.00000082,-0.00000416,-0.00000204,0.00000256,0.00 000289,-0.00000413,0.00000256,-0.00000289,-0.00000413\\\@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 3 hours 56 minutes 46.1 seconds. File lengths (MBytes): RWF= 357 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Wed May 24 10:05:43 2017.