Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124593/Gau-24280.inp" -scrdir="/scratch/webmo-13362/124593/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24281. 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 25-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ 14. A2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 C 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 C 11 B11 10 A10 5 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 H 15 B15 14 A14 13 D13 0 H 14 B16 13 A15 12 D14 0 C 13 B17 12 A16 11 D15 0 C 18 B18 13 A17 12 D16 0 H 19 B19 18 A18 13 D17 0 H 19 B20 18 A19 13 D18 0 H 19 B21 18 A20 13 D19 0 O 18 B22 19 A21 20 D20 0 H 12 B23 11 A22 10 D21 0 H 11 B24 10 A23 15 D22 0 H 4 B25 3 A24 2 D23 0 H 3 B26 2 A25 7 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.50455 B2 1.39452 B3 1.38482 B4 1.39521 B5 1.3943 B6 1.38742 B7 1.08423 B8 1.08375 B9 1.48061 B10 1.39824 B11 1.38208 B12 1.39395 B13 1.39231 B14 1.38617 B15 1.0827 B16 1.08237 B17 1.49691 B18 1.51065 B19 1.08665 B20 1.09303 B21 1.0924 B22 1.20806 B23 1.08438 B24 1.08289 B25 1.08446 B26 1.08382 B27 1.09648 B28 1.09725 B29 1.09744 A1 120.47838 A2 121.08925 A3 120.85642 A4 118.12758 A5 120.77347 A6 119.41091 A7 119.58975 A8 120.91759 A9 120.79305 A10 120.83672 A11 120.48968 A12 118.98272 A13 120.48668 A14 119.79041 A15 120.37549 A16 118.62655 A17 118.52408 A18 108.70369 A19 110.5086 A20 110.44204 A21 120.85057 A22 121.09665 A23 119.32085 A24 119.58129 A25 119.34093 A26 111.08353 A27 110.89264 A28 110.79254 D1 -179.63303 D2 0.2386 D3 -0.23546 D4 -0.00118 D5 -179.18311 D6 -178.31271 D7 179.92397 D8 39.21586 D9 -179.98878 D10 0.01485 D11 -0.03973 D12 0.03857 D13 178.48219 D14 179.54058 D15 179.98673 D16 -179.84323 D17 -179.99134 D18 -59.4861 D19 59.51269 D20 0.07866 D21 -179.38278 D22 -178.48597 D23 178.72459 D24 179.71896 D25 -172.67172 D26 -52.14502 D27 67.30226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5045 estimate D2E/DX2 ! ! R2 R(1,28) 1.0965 estimate D2E/DX2 ! ! R3 R(1,29) 1.0973 estimate D2E/DX2 ! ! R4 R(1,30) 1.0974 estimate D2E/DX2 ! ! R5 R(2,3) 1.3945 estimate D2E/DX2 ! ! R6 R(2,7) 1.3903 estimate D2E/DX2 ! ! R7 R(3,4) 1.3848 estimate D2E/DX2 ! ! R8 R(3,27) 1.0838 estimate D2E/DX2 ! ! R9 R(4,5) 1.3952 estimate D2E/DX2 ! ! R10 R(4,26) 1.0845 estimate D2E/DX2 ! ! R11 R(5,6) 1.3943 estimate D2E/DX2 ! ! R12 R(5,10) 1.4806 estimate D2E/DX2 ! ! R13 R(6,7) 1.3874 estimate D2E/DX2 ! ! R14 R(6,9) 1.0838 estimate D2E/DX2 ! ! R15 R(7,8) 1.0842 estimate D2E/DX2 ! ! R16 R(10,11) 1.3982 estimate D2E/DX2 ! ! R17 R(10,15) 1.3948 estimate D2E/DX2 ! ! R18 R(11,12) 1.3821 estimate D2E/DX2 ! ! R19 R(11,25) 1.0829 estimate D2E/DX2 ! ! R20 R(12,13) 1.394 estimate D2E/DX2 ! ! R21 R(12,24) 1.0844 estimate D2E/DX2 ! ! R22 R(13,14) 1.3923 estimate D2E/DX2 ! ! R23 R(13,18) 1.4969 estimate D2E/DX2 ! ! R24 R(14,15) 1.3862 estimate D2E/DX2 ! ! R25 R(14,17) 1.0824 estimate D2E/DX2 ! ! R26 R(15,16) 1.0827 estimate D2E/DX2 ! ! R27 R(18,19) 1.5107 estimate D2E/DX2 ! ! R28 R(18,23) 1.2081 estimate D2E/DX2 ! ! R29 R(19,20) 1.0867 estimate D2E/DX2 ! ! R30 R(19,21) 1.093 estimate D2E/DX2 ! ! R31 R(19,22) 1.0924 estimate D2E/DX2 ! ! A1 A(2,1,28) 111.0835 estimate D2E/DX2 ! ! A2 A(2,1,29) 110.8926 estimate D2E/DX2 ! ! A3 A(2,1,30) 110.7925 estimate D2E/DX2 ! ! A4 A(28,1,29) 108.33 estimate D2E/DX2 ! ! A5 A(28,1,30) 107.9863 estimate D2E/DX2 ! ! A6 A(29,1,30) 107.6253 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.4784 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.5418 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.9788 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.0892 estimate D2E/DX2 ! ! A11 A(2,3,27) 119.3409 estimate D2E/DX2 ! ! A12 A(4,3,27) 119.5692 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.8564 estimate D2E/DX2 ! ! A14 A(3,4,26) 119.5813 estimate D2E/DX2 ! ! A15 A(5,4,26) 119.5451 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.1276 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.9176 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.9546 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.7735 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.5897 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.6154 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.1736 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.413 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.4109 estimate D2E/DX2 ! ! A25 A(5,10,11) 120.793 estimate D2E/DX2 ! ! A26 A(5,10,15) 120.7717 estimate D2E/DX2 ! ! A27 A(11,10,15) 118.4353 estimate D2E/DX2 ! ! A28 A(10,11,12) 120.8367 estimate D2E/DX2 ! ! A29 A(10,11,25) 119.3209 estimate D2E/DX2 ! ! A30 A(12,11,25) 119.8254 estimate D2E/DX2 ! ! A31 A(11,12,13) 120.4897 estimate D2E/DX2 ! ! A32 A(11,12,24) 121.0967 estimate D2E/DX2 ! ! A33 A(13,12,24) 118.411 estimate D2E/DX2 ! ! A34 A(12,13,14) 118.9827 estimate D2E/DX2 ! ! A35 A(12,13,18) 118.6266 estimate D2E/DX2 ! ! A36 A(14,13,18) 122.3907 estimate D2E/DX2 ! ! A37 A(13,14,15) 120.4867 estimate D2E/DX2 ! ! A38 A(13,14,17) 120.3755 estimate D2E/DX2 ! ! A39 A(15,14,17) 119.136 estimate D2E/DX2 ! ! A40 A(10,15,14) 120.7689 estimate D2E/DX2 ! ! A41 A(10,15,16) 119.4238 estimate D2E/DX2 ! ! A42 A(14,15,16) 119.7904 estimate D2E/DX2 ! ! A43 A(13,18,19) 118.5241 estimate D2E/DX2 ! ! A44 A(13,18,23) 120.6253 estimate D2E/DX2 ! ! A45 A(19,18,23) 120.8506 estimate D2E/DX2 ! ! A46 A(18,19,20) 108.7037 estimate D2E/DX2 ! ! A47 A(18,19,21) 110.5086 estimate D2E/DX2 ! ! A48 A(18,19,22) 110.442 estimate D2E/DX2 ! ! A49 A(20,19,21) 109.7544 estimate D2E/DX2 ! ! A50 A(20,19,22) 109.78 estimate D2E/DX2 ! ! A51 A(21,19,22) 107.6444 estimate D2E/DX2 ! ! D1 D(28,1,2,3) -172.6717 estimate D2E/DX2 ! ! D2 D(28,1,2,7) 7.7076 estimate D2E/DX2 ! ! D3 D(29,1,2,3) -52.145 estimate D2E/DX2 ! ! D4 D(29,1,2,7) 128.2343 estimate D2E/DX2 ! ! D5 D(30,1,2,3) 67.3023 estimate D2E/DX2 ! ! D6 D(30,1,2,7) -112.3185 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.633 estimate D2E/DX2 ! ! D8 D(1,2,3,27) 0.085 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0009 estimate D2E/DX2 ! ! D10 D(7,2,3,27) 179.719 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 179.3909 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -1.1842 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -0.239 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 179.1859 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.2386 estimate D2E/DX2 ! ! D16 D(2,3,4,26) 178.7246 estimate D2E/DX2 ! ! D17 D(27,3,4,5) -179.4788 estimate D2E/DX2 ! ! D18 D(27,3,4,26) -0.9928 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.2355 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 179.924 estimate D2E/DX2 ! ! D21 D(26,4,5,6) -178.722 estimate D2E/DX2 ! ! D22 D(26,4,5,10) 1.4374 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.0012 estimate D2E/DX2 ! ! D24 D(4,5,6,9) -178.3127 estimate D2E/DX2 ! ! D25 D(10,5,6,7) 179.8393 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 1.5278 estimate D2E/DX2 ! ! D27 D(4,5,10,11) 39.2159 estimate D2E/DX2 ! ! D28 D(4,5,10,15) -140.7844 estimate D2E/DX2 ! ! D29 D(6,5,10,11) -140.6202 estimate D2E/DX2 ! ! D30 D(6,5,10,15) 39.3795 estimate D2E/DX2 ! ! D31 D(5,6,7,2) 0.2418 estimate D2E/DX2 ! ! D32 D(5,6,7,8) -179.1831 estimate D2E/DX2 ! ! D33 D(9,6,7,2) 178.5529 estimate D2E/DX2 ! ! D34 D(9,6,7,8) -0.872 estimate D2E/DX2 ! ! D35 D(5,10,11,12) -179.9888 estimate D2E/DX2 ! ! D36 D(5,10,11,25) 1.5137 estimate D2E/DX2 ! ! D37 D(15,10,11,12) 0.0115 estimate D2E/DX2 ! ! D38 D(15,10,11,25) -178.486 estimate D2E/DX2 ! ! D39 D(5,10,15,14) 179.9876 estimate D2E/DX2 ! ! D40 D(5,10,15,16) 1.4874 estimate D2E/DX2 ! ! D41 D(11,10,15,14) -0.0127 estimate D2E/DX2 ! ! D42 D(11,10,15,16) -178.5129 estimate D2E/DX2 ! ! D43 D(10,11,12,13) 0.0148 estimate D2E/DX2 ! ! D44 D(10,11,12,24) -179.3828 estimate D2E/DX2 ! ! D45 D(25,11,12,13) 178.5048 estimate D2E/DX2 ! ! D46 D(25,11,12,24) -0.8928 estimate D2E/DX2 ! ! D47 D(11,12,13,14) -0.0397 estimate D2E/DX2 ! ! D48 D(11,12,13,18) 179.9867 estimate D2E/DX2 ! ! D49 D(24,12,13,14) 179.3738 estimate D2E/DX2 ! ! D50 D(24,12,13,18) -0.5997 estimate D2E/DX2 ! ! D51 D(12,13,14,15) 0.0386 estimate D2E/DX2 ! ! D52 D(12,13,14,17) 179.5406 estimate D2E/DX2 ! ! D53 D(18,13,14,15) -179.9889 estimate D2E/DX2 ! ! D54 D(18,13,14,17) -0.4869 estimate D2E/DX2 ! ! D55 D(12,13,18,19) -179.8432 estimate D2E/DX2 ! ! D56 D(12,13,18,23) 0.0869 estimate D2E/DX2 ! ! D57 D(14,13,18,19) 0.1842 estimate D2E/DX2 ! ! D58 D(14,13,18,23) -179.8857 estimate D2E/DX2 ! ! D59 D(13,14,15,10) -0.0125 estimate D2E/DX2 ! ! D60 D(13,14,15,16) 178.4822 estimate D2E/DX2 ! ! D61 D(17,14,15,10) -179.5207 estimate D2E/DX2 ! ! D62 D(17,14,15,16) -1.0259 estimate D2E/DX2 ! ! D63 D(13,18,19,20) -179.9913 estimate D2E/DX2 ! ! D64 D(13,18,19,21) -59.4861 estimate D2E/DX2 ! ! D65 D(13,18,19,22) 59.5127 estimate D2E/DX2 ! ! D66 D(23,18,19,20) 0.0787 estimate D2E/DX2 ! ! D67 D(23,18,19,21) 120.5839 estimate D2E/DX2 ! ! D68 D(23,18,19,22) -120.4173 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 160 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.504550 3 6 0 1.201826 0.000000 2.211868 4 6 0 1.216602 -0.007595 3.596585 5 6 0 0.026617 -0.020469 4.324849 6 6 0 -1.175928 -0.020404 3.619189 7 6 0 -1.184891 -0.007844 2.231857 8 1 0 -2.132768 0.005402 1.705635 9 1 0 -2.114346 -0.002511 4.161011 10 6 0 0.040847 -0.030287 5.805363 11 6 0 0.973150 0.730645 6.517310 12 6 0 0.987393 0.721972 7.899287 13 6 0 0.069482 -0.048534 8.611232 14 6 0 -0.862093 -0.808311 7.908786 15 6 0 -0.875631 -0.798963 6.522713 16 1 0 -1.588917 -1.413044 5.987585 17 1 0 -1.580361 -1.420529 8.438700 18 6 0 0.122580 -0.027118 10.107052 19 6 0 -0.870935 -0.865780 10.876232 20 1 0 -0.690748 -0.731792 11.939434 21 1 0 -1.893768 -0.565852 10.634198 22 1 0 -0.764192 -1.920663 10.613251 23 8 0 0.943402 0.645653 10.684144 24 1 0 1.702098 1.318130 8.455766 25 1 0 1.675319 1.351841 5.975347 26 1 0 2.165199 -0.028405 4.121739 27 1 0 2.138730 0.001401 1.667000 28 1 0 -1.014724 0.130498 -0.394437 29 1 0 0.629073 0.809391 -0.391300 30 1 0 0.395888 -0.946505 -0.389574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504550 0.000000 3 C 2.517289 1.394519 0.000000 4 C 3.796788 2.420080 1.384816 0.000000 5 C 4.324980 2.820500 2.417897 1.395206 0.000000 6 C 3.805489 2.419694 2.763092 2.392671 1.394299 7 C 2.526898 1.390325 2.386813 2.762182 2.418373 8 H 2.730919 2.142233 3.372805 3.846315 3.394686 9 H 4.667384 3.395180 3.846577 3.378434 2.147298 10 C 5.805586 4.301114 3.776506 2.502322 1.480615 11 C 6.629947 5.158356 4.372981 3.022401 2.503394 12 C 7.993430 6.510672 5.737069 4.370132 3.775038 13 C 8.611649 7.107188 6.498955 5.144341 4.286689 14 C 7.996591 6.512359 6.112937 4.853576 3.775593 15 C 6.629544 5.156261 4.851551 3.683195 2.500142 16 H 6.353938 4.961750 4.903160 3.945011 2.704423 17 H 8.702132 7.252440 6.966484 5.767622 4.633176 18 C 10.107831 8.603418 7.968653 6.601776 5.783003 19 C 10.945343 9.451801 8.950817 7.621520 6.666391 20 H 11.981767 10.483295 9.936946 8.588690 7.681309 21 H 10.816317 9.341147 8.991025 7.714535 6.617643 22 H 10.812679 9.340309 8.839536 7.537704 6.616654 23 O 10.745130 9.250505 8.500771 7.122842 6.459477 24 H 8.725513 7.276951 6.401094 5.060128 4.654412 25 H 6.351295 4.962077 4.026841 2.777949 2.706585 26 H 4.655924 3.396848 2.139276 1.084462 2.148220 27 H 2.711652 2.144891 1.083824 2.138621 3.394947 28 H 1.096483 2.157045 3.423879 4.574510 4.835167 29 H 1.097251 2.155247 2.785613 4.112892 4.826353 30 H 1.097437 2.154136 2.883211 4.176671 4.818681 6 7 8 9 10 6 C 0.000000 7 C 1.387418 0.000000 8 H 2.139602 1.084230 0.000000 9 H 1.083753 2.141390 2.455457 0.000000 10 C 2.501999 3.777947 4.640436 2.711001 0.000000 11 C 3.685338 4.854649 5.772774 3.952505 1.398240 12 C 4.852867 6.113200 6.972101 4.911249 2.417925 13 C 5.145127 6.501656 7.248454 4.957388 2.806074 14 C 4.372635 5.742166 6.384029 4.032775 2.417646 15 C 3.021057 4.374123 5.042978 2.783233 1.394771 16 H 2.778364 4.030300 4.543441 2.366866 2.145076 17 H 5.035038 6.377851 6.904534 4.538121 3.390509 18 C 6.616535 7.983016 8.698934 6.352940 4.302466 19 C 7.312480 8.692517 9.297905 6.883713 5.219493 20 H 8.364686 9.747068 10.361154 7.941181 6.217248 21 H 7.072705 8.450634 8.950010 6.501397 5.229456 22 H 7.259299 8.607185 9.215657 6.865393 5.228517 23 O 7.405997 8.740587 9.512432 7.233340 5.007395 24 H 5.785083 6.987843 7.873609 5.895274 3.406261 25 H 3.945143 4.903394 5.877488 4.414482 2.147248 26 H 3.378720 3.846451 4.930641 4.279803 2.710621 27 H 3.846878 3.371291 4.271674 4.930391 4.639846 28 H 4.019695 2.635434 2.382430 4.688172 6.291073 29 H 4.475556 3.292307 3.559676 5.376714 6.280899 30 H 4.404367 3.201850 3.419083 5.282066 6.272380 11 12 13 14 15 11 C 0.000000 12 C 1.382077 0.000000 13 C 2.410030 1.393953 0.000000 14 C 2.769965 2.400512 1.392309 0.000000 15 C 2.399525 2.771112 2.412115 1.386171 0.000000 16 H 3.382336 3.853605 3.390531 2.141259 1.082698 17 H 3.852234 3.387424 2.152701 1.082372 2.134010 18 C 3.766154 2.486617 1.496915 2.532235 3.799955 19 C 4.994940 3.851824 2.585054 2.968016 4.354035 20 H 5.857193 4.610030 3.481627 4.035014 5.420292 21 H 5.181591 4.176041 2.866070 2.924211 4.242081 22 H 5.179239 4.173389 2.864954 2.925926 4.243010 23 O 4.167807 2.786250 2.354272 3.616135 4.765848 24 H 2.152699 1.084378 2.134801 3.375798 3.855316 25 H 1.082890 2.138111 3.389344 3.852649 3.381260 26 H 2.781348 4.027426 4.954592 4.910649 3.950327 27 H 5.041417 6.378574 7.246147 6.972838 5.771040 28 H 7.216929 8.552436 9.072465 8.357521 6.980702 29 H 6.917621 8.298787 9.060615 8.586731 7.256342 30 H 7.130997 8.475784 9.051376 8.394307 7.029810 16 17 18 19 20 16 H 0.000000 17 H 2.451141 0.000000 18 C 4.671190 2.761341 0.000000 19 C 4.971304 2.598576 1.510651 0.000000 20 H 6.057667 3.677080 2.125016 1.086655 0.000000 21 H 4.733041 2.376743 2.152620 1.093034 1.782817 22 H 4.725953 2.375908 2.151305 1.092397 1.782575 23 O 5.719138 3.959863 1.208059 2.369208 2.478619 24 H 4.937814 4.274937 2.651663 4.153146 4.697216 25 H 4.277848 4.934937 4.624231 5.951465 6.746120 26 H 4.414974 5.882464 6.324260 7.452683 8.352697 27 H 5.879070 7.855536 8.677566 9.727284 10.680189 28 H 6.591086 8.986096 10.564069 11.315530 12.368220 29 H 7.109772 9.371394 10.543797 11.489713 12.496566 30 H 6.695167 9.059176 10.540357 11.337096 12.378664 21 22 23 24 25 21 H 0.000000 22 H 1.764056 0.000000 23 O 3.085412 3.083323 0.000000 24 H 4.607082 4.607288 2.448166 0.000000 25 H 6.174206 6.178240 4.817382 2.480792 0.000000 26 H 7.692605 7.368968 6.709121 4.561952 2.362398 27 H 9.848526 9.599828 9.118814 6.929052 4.538755 28 H 11.085504 11.199965 11.262087 9.333685 7.021550 29 H 11.393753 11.423419 11.081113 8.926408 6.474803 30 H 11.265477 11.106616 11.200981 9.223600 6.887058 26 27 28 29 30 26 H 0.000000 27 H 2.455063 0.000000 28 H 5.525668 3.769676 0.000000 29 H 4.840362 2.677407 1.778475 0.000000 30 H 4.932070 2.857538 1.774764 1.771313 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.789449 0.047660 0.023419 2 6 0 -4.285079 0.035380 0.003657 3 6 0 -3.580217 -1.063765 0.493284 4 6 0 -2.195578 -1.085358 0.488140 5 6 0 -1.464855 -0.003359 -0.003716 6 6 0 -2.168059 1.096399 -0.493722 7 6 0 -3.555400 1.110664 -0.490647 8 1 0 -4.079891 1.971801 -0.889278 9 1 0 -1.624725 1.938284 -0.906683 10 6 0 0.015604 -0.024314 -0.008322 11 6 0 0.713956 -1.194126 -0.322838 12 6 0 2.095872 -1.214764 -0.327188 13 6 0 2.821361 -0.065694 -0.016690 14 6 0 2.132490 1.102899 0.296953 15 6 0 0.746466 1.122649 0.301035 16 1 0 0.222228 2.030814 0.570563 17 1 0 2.673148 2.006130 0.548731 18 6 0 4.316568 -0.135098 -0.033775 19 6 0 5.100481 1.110576 0.306585 20 1 0 6.161145 0.882358 0.245537 21 1 0 4.855893 1.918595 -0.387682 22 1 0 4.853499 1.453448 1.313943 23 8 0 4.881654 -1.165797 -0.312601 24 1 0 2.641731 -2.116955 -0.580104 25 1 0 0.161145 -2.086339 -0.589308 26 1 0 -1.672039 -1.944002 0.893966 27 1 0 -4.126890 -1.912256 0.888105 28 1 0 -6.183837 0.919870 -0.511356 29 1 0 -6.194357 -0.857393 -0.446569 30 1 0 -6.165240 0.083531 1.053885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2395050 0.2035740 0.1904148 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.3806842498 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.02D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.39D-07 NBFU= 513 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -655.174497847 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.61403 -10.63176 -10.56594 -10.55803 -10.55740 Alpha occ. eigenvalues -- -10.55656 -10.55444 -10.55224 -10.55096 -10.55008 Alpha occ. eigenvalues -- -10.54890 -10.54884 -10.54551 -10.54534 -10.54052 Alpha occ. eigenvalues -- -10.54024 -1.17143 -0.99005 -0.96838 -0.90416 Alpha occ. eigenvalues -- -0.86624 -0.85811 -0.84978 -0.83203 -0.78350 Alpha occ. eigenvalues -- -0.71985 -0.71477 -0.68691 -0.66710 -0.63976 Alpha occ. eigenvalues -- -0.60740 -0.56647 -0.55692 -0.54197 -0.53264 Alpha occ. eigenvalues -- -0.52166 -0.52078 -0.50809 -0.50206 -0.49868 Alpha occ. eigenvalues -- -0.49472 -0.49197 -0.46369 -0.46182 -0.45175 Alpha occ. eigenvalues -- -0.43974 -0.43704 -0.42306 -0.41581 -0.40547 Alpha occ. eigenvalues -- -0.39928 -0.33619 -0.32765 -0.32006 -0.31529 Alpha occ. eigenvalues -- -0.28255 Alpha virt. eigenvalues -- -0.03627 0.00495 0.00681 0.01073 0.01296 Alpha virt. eigenvalues -- 0.01715 0.02113 0.02574 0.03557 0.04135 Alpha virt. eigenvalues -- 0.04494 0.04847 0.05207 0.05611 0.05761 Alpha virt. eigenvalues -- 0.06022 0.06087 0.07093 0.07719 0.08116 Alpha virt. eigenvalues -- 0.08575 0.08992 0.09197 0.09759 0.10681 Alpha virt. eigenvalues -- 0.10760 0.11694 0.11974 0.12131 0.12547 Alpha virt. eigenvalues -- 0.13153 0.14005 0.14058 0.15167 0.15402 Alpha virt. eigenvalues -- 0.15858 0.16062 0.16451 0.16984 0.17855 Alpha virt. eigenvalues -- 0.18106 0.18141 0.19102 0.19497 0.19699 Alpha virt. eigenvalues -- 0.20068 0.20497 0.20820 0.20971 0.21251 Alpha virt. eigenvalues -- 0.21855 0.22153 0.22248 0.22664 0.22980 Alpha virt. eigenvalues -- 0.23370 0.23557 0.24042 0.24376 0.24677 Alpha virt. eigenvalues -- 0.24968 0.25437 0.25746 0.26017 0.26175 Alpha virt. eigenvalues -- 0.26551 0.26999 0.27579 0.27847 0.28315 Alpha virt. eigenvalues -- 0.29229 0.29550 0.29715 0.30308 0.30602 Alpha virt. eigenvalues -- 0.30943 0.31475 0.31723 0.32415 0.32833 Alpha virt. eigenvalues -- 0.33364 0.34242 0.34495 0.35151 0.36134 Alpha virt. eigenvalues -- 0.36574 0.37872 0.39306 0.40061 0.40586 Alpha virt. eigenvalues -- 0.41853 0.42250 0.43690 0.44569 0.44859 Alpha virt. eigenvalues -- 0.45617 0.48820 0.49233 0.50663 0.51180 Alpha virt. eigenvalues -- 0.52641 0.53467 0.54127 0.54270 0.54917 Alpha virt. eigenvalues -- 0.55612 0.56087 0.56502 0.57043 0.57423 Alpha virt. eigenvalues -- 0.57513 0.57675 0.58144 0.58937 0.59705 Alpha virt. eigenvalues -- 0.60175 0.60751 0.61211 0.61849 0.63066 Alpha virt. eigenvalues -- 0.63455 0.63688 0.64414 0.64894 0.65307 Alpha virt. eigenvalues -- 0.65722 0.66124 0.67096 0.68143 0.68559 Alpha virt. eigenvalues -- 0.69424 0.69530 0.69940 0.70117 0.71138 Alpha virt. eigenvalues -- 0.71632 0.72014 0.72413 0.72588 0.73194 Alpha virt. eigenvalues -- 0.74147 0.74420 0.75202 0.75666 0.76274 Alpha virt. eigenvalues -- 0.76488 0.76649 0.77868 0.78684 0.79117 Alpha virt. eigenvalues -- 0.80163 0.80661 0.81369 0.82654 0.82761 Alpha virt. eigenvalues -- 0.83984 0.84189 0.84974 0.85095 0.85306 Alpha virt. eigenvalues -- 0.85948 0.86511 0.87410 0.88113 0.88492 Alpha virt. eigenvalues -- 0.88870 0.89454 0.90681 0.91441 0.92233 Alpha virt. eigenvalues -- 0.93556 0.93565 0.94279 0.94716 0.97671 Alpha virt. eigenvalues -- 0.98126 0.99355 1.00135 1.01817 1.02609 Alpha virt. eigenvalues -- 1.04029 1.05415 1.05739 1.06925 1.08258 Alpha virt. eigenvalues -- 1.09022 1.09269 1.10027 1.12525 1.13753 Alpha virt. eigenvalues -- 1.14304 1.14887 1.15777 1.16814 1.18349 Alpha virt. eigenvalues -- 1.19179 1.20142 1.20859 1.22089 1.22750 Alpha virt. eigenvalues -- 1.23353 1.24210 1.24699 1.26223 1.26540 Alpha virt. eigenvalues -- 1.28746 1.28979 1.30666 1.31628 1.32164 Alpha virt. eigenvalues -- 1.32283 1.34013 1.35062 1.36053 1.37672 Alpha virt. eigenvalues -- 1.37879 1.38934 1.39208 1.40706 1.41510 Alpha virt. eigenvalues -- 1.41890 1.43761 1.44384 1.45423 1.46432 Alpha virt. eigenvalues -- 1.47117 1.47142 1.49639 1.49665 1.50254 Alpha virt. eigenvalues -- 1.51493 1.53062 1.55850 1.57674 1.61411 Alpha virt. eigenvalues -- 1.62529 1.64611 1.65264 1.67493 1.69495 Alpha virt. eigenvalues -- 1.69552 1.71050 1.72914 1.73553 1.74829 Alpha virt. eigenvalues -- 1.75920 1.77765 1.77962 1.80852 1.81838 Alpha virt. eigenvalues -- 1.82036 1.82669 1.83856 1.85861 1.86860 Alpha virt. eigenvalues -- 1.87770 1.89281 1.90424 1.92707 1.93763 Alpha virt. eigenvalues -- 1.97436 1.99713 2.01275 2.01917 2.02610 Alpha virt. eigenvalues -- 2.02768 2.04316 2.07108 2.12965 2.18277 Alpha virt. eigenvalues -- 2.19307 2.23002 2.26169 2.27196 2.28537 Alpha virt. eigenvalues -- 2.29793 2.32203 2.32975 2.34309 2.36393 Alpha virt. eigenvalues -- 2.37987 2.38608 2.39843 2.40424 2.43032 Alpha virt. eigenvalues -- 2.47576 2.48427 2.51659 2.53329 2.57314 Alpha virt. eigenvalues -- 2.58801 2.61819 2.64570 2.65760 2.66783 Alpha virt. eigenvalues -- 2.67952 2.69507 2.73535 2.73880 2.75869 Alpha virt. eigenvalues -- 2.76949 2.77263 2.77425 2.78204 2.78539 Alpha virt. eigenvalues -- 2.80846 2.81885 2.84497 2.87025 2.87947 Alpha virt. eigenvalues -- 2.89949 2.92572 2.93886 2.94295 2.94750 Alpha virt. eigenvalues -- 2.96595 2.97086 2.99111 2.99629 3.01073 Alpha virt. eigenvalues -- 3.05193 3.06511 3.07225 3.08998 3.10114 Alpha virt. eigenvalues -- 3.10805 3.13189 3.14147 3.14998 3.16648 Alpha virt. eigenvalues -- 3.17099 3.17715 3.18259 3.19498 3.20376 Alpha virt. eigenvalues -- 3.22609 3.24744 3.25551 3.25910 3.27502 Alpha virt. eigenvalues -- 3.30427 3.30621 3.31735 3.32177 3.33387 Alpha virt. eigenvalues -- 3.34375 3.35486 3.37024 3.37377 3.37587 Alpha virt. eigenvalues -- 3.38932 3.39848 3.40295 3.41509 3.43403 Alpha virt. eigenvalues -- 3.45249 3.46057 3.46465 3.48005 3.48332 Alpha virt. eigenvalues -- 3.49923 3.51454 3.51906 3.53984 3.55423 Alpha virt. eigenvalues -- 3.56207 3.56794 3.57247 3.57709 3.58771 Alpha virt. eigenvalues -- 3.59211 3.60267 3.60424 3.61474 3.62207 Alpha virt. eigenvalues -- 3.63648 3.64415 3.64759 3.66840 3.66931 Alpha virt. eigenvalues -- 3.68354 3.68915 3.70283 3.71083 3.72268 Alpha virt. eigenvalues -- 3.73483 3.73761 3.74877 3.76839 3.78877 Alpha virt. eigenvalues -- 3.79513 3.82009 3.84162 3.84663 3.86541 Alpha virt. eigenvalues -- 3.87184 3.88392 3.89991 3.90400 3.91541 Alpha virt. eigenvalues -- 3.94201 3.98389 3.99281 3.99930 4.02048 Alpha virt. eigenvalues -- 4.04198 4.04795 4.08451 4.10006 4.11852 Alpha virt. eigenvalues -- 4.12341 4.15215 4.15811 4.18137 4.18747 Alpha virt. eigenvalues -- 4.19949 4.21008 4.22254 4.32604 4.34584 Alpha virt. eigenvalues -- 4.39102 4.46958 4.54367 4.55136 4.67237 Alpha virt. eigenvalues -- 4.68730 4.75171 4.82396 4.82722 4.88508 Alpha virt. eigenvalues -- 5.13042 5.20018 5.31442 5.32266 5.53125 Alpha virt. eigenvalues -- 6.16285 6.83437 6.89050 7.05551 7.24016 Alpha virt. eigenvalues -- 7.29150 23.73187 23.85552 24.00291 24.03403 Alpha virt. eigenvalues -- 24.07719 24.10864 24.13151 24.15501 24.20713 Alpha virt. eigenvalues -- 24.21956 24.24266 24.27351 24.27966 24.29126 Alpha virt. eigenvalues -- 24.34451 50.17527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.009740 -0.593464 -0.118869 -0.118851 -0.077683 0.007170 2 C -0.593464 6.116963 0.165407 0.451919 -0.777726 0.456801 3 C -0.118869 0.165407 7.619029 -0.920308 -0.106664 -1.303539 4 C -0.118851 0.451919 -0.920308 9.435653 -0.289511 -1.225039 5 C -0.077683 -0.777726 -0.106664 -0.289511 7.055750 -0.435127 6 C 0.007170 0.456801 -1.303539 -1.225039 -0.435127 10.015513 7 C 0.322689 -0.266711 0.566820 -1.371701 0.135673 -1.692894 8 H -0.005663 -0.010920 0.002882 -0.004841 0.020869 0.032715 9 H -0.000755 -0.008889 -0.009566 0.010008 0.003192 0.323452 10 C 0.024748 -0.057930 0.153729 -0.182034 -0.168818 -0.230524 11 C 0.008011 -0.048086 0.221685 0.084137 -0.166704 -0.053699 12 C 0.003876 0.048564 -0.087269 -0.114189 0.066745 0.298611 13 C 0.002318 0.007067 0.004424 -0.010345 -0.108831 0.046938 14 C -0.002214 0.056147 -0.103425 0.185588 0.000860 0.141218 15 C -0.016093 0.010585 -0.058846 0.124788 -0.180475 0.139375 16 H -0.000226 0.001033 -0.000960 -0.018008 -0.011625 0.049069 17 H -0.000005 -0.000132 0.000016 0.000506 -0.002277 -0.001748 18 C 0.000048 -0.000559 0.001022 -0.018834 0.042043 -0.000190 19 C -0.000011 0.000134 -0.000555 0.000161 -0.005665 0.002050 20 H 0.000000 0.000000 0.000000 0.000004 -0.000028 -0.000009 21 H 0.000000 -0.000002 -0.000007 0.000015 0.000079 0.000194 22 H 0.000000 0.000002 0.000009 -0.000060 0.000069 -0.000098 23 O -0.000001 -0.000011 -0.000067 -0.000326 -0.003159 0.000516 24 H -0.000003 -0.000041 -0.000135 -0.000458 -0.000962 0.000238 25 H -0.000245 0.000301 -0.000886 0.044175 -0.012690 -0.019908 26 H 0.000285 -0.002683 0.011544 0.333623 -0.007714 0.002574 27 H -0.005236 0.030258 0.280982 0.010079 0.009469 -0.015716 28 H 0.484582 -0.185513 -0.072163 0.011589 -0.002044 0.039938 29 H 0.394436 -0.030893 0.031182 0.016224 0.003494 0.007281 30 H 0.365375 0.049926 -0.037046 -0.010505 0.001586 -0.006850 7 8 9 10 11 12 1 C 0.322689 -0.005663 -0.000755 0.024748 0.008011 0.003876 2 C -0.266711 -0.010920 -0.008889 -0.057930 -0.048086 0.048564 3 C 0.566820 0.002882 -0.009566 0.153729 0.221685 -0.087269 4 C -1.371701 -0.004841 0.010008 -0.182034 0.084137 -0.114189 5 C 0.135673 0.020869 0.003192 -0.168818 -0.166704 0.066745 6 C -1.692894 0.032715 0.323452 -0.230524 -0.053699 0.298611 7 C 8.539821 0.307306 0.013376 0.162290 -0.021746 -0.128505 8 H 0.307306 0.535604 -0.004579 -0.000562 0.000446 0.000135 9 H 0.013376 -0.004579 0.524186 0.001704 -0.005642 -0.004773 10 C 0.162290 -0.000562 0.001704 6.470769 0.871661 -1.012657 11 C -0.021746 0.000446 -0.005642 0.871661 7.279429 0.120399 12 C -0.128505 0.000135 -0.004773 -1.012657 0.120399 7.509439 13 C -0.005851 -0.000082 -0.000797 -0.621802 -0.371939 0.823230 14 C -0.120318 -0.000081 -0.000953 -0.792752 -0.980982 -0.681817 15 C 0.129298 -0.001940 0.025218 0.678252 -0.625533 -0.967859 16 H -0.004041 0.000050 0.000422 -0.034880 -0.007513 -0.003102 17 H 0.000054 0.000000 0.000046 0.027954 0.004534 0.006491 18 C -0.000155 -0.000003 -0.000149 -0.034894 -0.246026 -0.046760 19 C -0.000772 0.000000 -0.000016 -0.010270 -0.042063 -0.204283 20 H 0.000000 0.000000 0.000000 0.001198 -0.000178 -0.004263 21 H 0.000061 0.000000 0.000000 0.003131 0.002921 0.010561 22 H -0.000039 0.000000 0.000000 -0.002195 0.002695 0.016808 23 O -0.000012 0.000000 0.000000 0.021267 0.070191 0.033954 24 H -0.000071 0.000000 0.000001 0.022175 -0.029312 0.384254 25 H 0.001128 0.000001 0.000084 -0.032266 0.413526 -0.041479 26 H -0.004161 0.000075 -0.000373 0.003021 0.022323 -0.000395 27 H 0.033731 -0.000312 0.000077 -0.000401 -0.001194 -0.000323 28 H 0.090956 0.003354 -0.000037 0.000127 -0.000111 0.000000 29 H -0.060784 0.000084 0.000018 -0.000076 0.000014 -0.000001 30 H -0.002279 0.000234 0.000005 -0.000522 0.000185 0.000025 13 14 15 16 17 18 1 C 0.002318 -0.002214 -0.016093 -0.000226 -0.000005 0.000048 2 C 0.007067 0.056147 0.010585 0.001033 -0.000132 -0.000559 3 C 0.004424 -0.103425 -0.058846 -0.000960 0.000016 0.001022 4 C -0.010345 0.185588 0.124788 -0.018008 0.000506 -0.018834 5 C -0.108831 0.000860 -0.180475 -0.011625 -0.002277 0.042043 6 C 0.046938 0.141218 0.139375 0.049069 -0.001748 -0.000190 7 C -0.005851 -0.120318 0.129298 -0.004041 0.000054 -0.000155 8 H -0.000082 -0.000081 -0.001940 0.000050 0.000000 -0.000003 9 H -0.000797 -0.000953 0.025218 0.000422 0.000046 -0.000149 10 C -0.621802 -0.792752 0.678252 -0.034880 0.027954 -0.034894 11 C -0.371939 -0.980982 -0.625533 -0.007513 0.004534 -0.246026 12 C 0.823230 -0.681817 -0.967859 -0.003102 0.006491 -0.046760 13 C 6.888158 -0.023231 -0.567870 0.008523 0.002712 -1.161364 14 C -0.023231 7.365249 0.680868 -0.017320 0.337998 0.861676 15 C -0.567870 0.680868 6.844468 0.389405 -0.028588 0.094858 16 H 0.008523 -0.017320 0.389405 0.519595 -0.004199 -0.000427 17 H 0.002712 0.337998 -0.028588 -0.004199 0.536761 -0.011355 18 C -1.161364 0.861676 0.094858 -0.000427 -0.011355 6.736503 19 C 0.270465 -0.024585 0.036164 0.000144 -0.003252 -0.493499 20 H 0.011595 0.014537 0.003258 -0.000001 0.000309 -0.077415 21 H -0.004355 -0.022050 0.011632 0.000025 -0.001753 -0.018942 22 H 0.008125 -0.010739 -0.020805 -0.000014 -0.001545 -0.016899 23 O 0.069937 -0.140517 -0.008293 0.000013 0.000463 0.123218 24 H -0.004366 -0.003034 -0.002796 0.000064 -0.000296 -0.018937 25 H 0.006110 -0.006222 -0.003713 -0.000348 0.000089 -0.000114 26 H -0.000744 -0.004826 -0.007388 0.000084 0.000001 -0.000099 27 H -0.000054 0.000068 0.000590 0.000001 0.000000 -0.000003 28 H -0.000004 0.000032 0.000112 0.000000 0.000000 0.000000 29 H 0.000001 0.000015 0.000223 0.000000 0.000000 0.000000 30 H -0.000005 -0.000022 -0.000346 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000011 0.000000 0.000000 0.000000 -0.000001 -0.000003 2 C 0.000134 0.000000 -0.000002 0.000002 -0.000011 -0.000041 3 C -0.000555 0.000000 -0.000007 0.000009 -0.000067 -0.000135 4 C 0.000161 0.000004 0.000015 -0.000060 -0.000326 -0.000458 5 C -0.005665 -0.000028 0.000079 0.000069 -0.003159 -0.000962 6 C 0.002050 -0.000009 0.000194 -0.000098 0.000516 0.000238 7 C -0.000772 0.000000 0.000061 -0.000039 -0.000012 -0.000071 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H -0.000016 0.000000 0.000000 0.000000 0.000000 0.000001 10 C -0.010270 0.001198 0.003131 -0.002195 0.021267 0.022175 11 C -0.042063 -0.000178 0.002921 0.002695 0.070191 -0.029312 12 C -0.204283 -0.004263 0.010561 0.016808 0.033954 0.384254 13 C 0.270465 0.011595 -0.004355 0.008125 0.069937 -0.004366 14 C -0.024585 0.014537 -0.022050 -0.010739 -0.140517 -0.003034 15 C 0.036164 0.003258 0.011632 -0.020805 -0.008293 -0.002796 16 H 0.000144 -0.000001 0.000025 -0.000014 0.000013 0.000064 17 H -0.003252 0.000309 -0.001753 -0.001545 0.000463 -0.000296 18 C -0.493499 -0.077415 -0.018942 -0.016899 0.123218 -0.018937 19 C 5.900370 0.433704 0.382648 0.389014 -0.007119 0.001298 20 H 0.433704 0.466806 -0.018721 -0.018551 0.001343 -0.000003 21 H 0.382648 -0.018721 0.507015 -0.032519 0.002087 0.000017 22 H 0.389014 -0.018551 -0.032519 0.506708 0.002019 0.000015 23 O -0.007119 0.001343 0.002087 0.002019 8.254560 0.004848 24 H 0.001298 -0.000003 0.000017 0.000015 0.004848 0.486507 25 H -0.000044 0.000000 0.000000 -0.000001 0.000191 -0.004008 26 H -0.000013 0.000000 0.000000 0.000000 -0.000001 0.000042 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000245 0.000285 -0.005236 0.484582 0.394436 0.365375 2 C 0.000301 -0.002683 0.030258 -0.185513 -0.030893 0.049926 3 C -0.000886 0.011544 0.280982 -0.072163 0.031182 -0.037046 4 C 0.044175 0.333623 0.010079 0.011589 0.016224 -0.010505 5 C -0.012690 -0.007714 0.009469 -0.002044 0.003494 0.001586 6 C -0.019908 0.002574 -0.015716 0.039938 0.007281 -0.006850 7 C 0.001128 -0.004161 0.033731 0.090956 -0.060784 -0.002279 8 H 0.000001 0.000075 -0.000312 0.003354 0.000084 0.000234 9 H 0.000084 -0.000373 0.000077 -0.000037 0.000018 0.000005 10 C -0.032266 0.003021 -0.000401 0.000127 -0.000076 -0.000522 11 C 0.413526 0.022323 -0.001194 -0.000111 0.000014 0.000185 12 C -0.041479 -0.000395 -0.000323 0.000000 -0.000001 0.000025 13 C 0.006110 -0.000744 -0.000054 -0.000004 0.000001 -0.000005 14 C -0.006222 -0.004826 0.000068 0.000032 0.000015 -0.000022 15 C -0.003713 -0.007388 0.000590 0.000112 0.000223 -0.000346 16 H -0.000348 0.000084 0.000001 0.000000 0.000000 0.000000 17 H 0.000089 0.000001 0.000000 0.000000 0.000000 0.000000 18 C -0.000114 -0.000099 -0.000003 0.000000 0.000000 0.000000 19 C -0.000044 -0.000013 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000191 -0.000001 0.000000 0.000000 0.000000 0.000000 24 H -0.004008 0.000042 0.000000 0.000000 0.000000 0.000000 25 H 0.518921 0.000496 0.000045 0.000000 0.000001 0.000000 26 H 0.000496 0.523036 -0.004765 0.000015 -0.000007 -0.000005 27 H 0.000045 -0.004765 0.531878 0.000082 0.000705 0.000544 28 H 0.000000 0.000015 0.000082 0.522049 -0.023414 -0.023160 29 H 0.000001 -0.000007 0.000705 -0.023414 0.525979 -0.034291 30 H 0.000000 -0.000005 0.000544 -0.023160 -0.034291 0.516935 Mulliken charges: 1 1 C -0.683959 2 C 0.588452 3 C -0.238425 4 C -0.423460 5 C 1.017876 6 C -0.578311 7 C -0.623161 8 H 0.125228 9 H 0.134739 10 C 0.740556 11 C -0.501427 12 C -0.025417 13 C 0.732037 14 C -0.709167 15 C -0.678549 16 H 0.134238 17 H 0.137214 18 C 0.287255 19 C -0.624007 20 H 0.186416 21 H 0.177963 22 H 0.178004 23 O -0.425099 24 H 0.164962 25 H 0.136859 26 H 0.136055 27 H 0.129496 28 H 0.153609 29 H 0.169809 30 H 0.180216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.180325 2 C 0.588452 3 C -0.108929 4 C -0.287405 5 C 1.017876 6 C -0.443572 7 C -0.497933 10 C 0.740556 11 C -0.364568 12 C 0.139545 13 C 0.732037 14 C -0.571953 15 C -0.544311 18 C 0.287255 19 C -0.081625 23 O -0.425099 Electronic spatial extent (au): = 5531.5066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9221 Y= 2.2839 Z= 0.6624 Tot= 3.7675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.9651 YY= -88.7498 ZZ= -98.0937 XY= 12.7616 XZ= 3.1897 YZ= -1.5310 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0289 YY= 5.1864 ZZ= -4.1575 XY= 12.7616 XZ= 3.1897 YZ= -1.5310 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -100.8790 YYY= -0.7388 ZZZ= 0.5721 XYY= -6.9880 XXY= 62.7457 XXZ= 18.3629 XZZ= 9.7317 YZZ= -0.2601 YYZ= -0.7408 XYZ= 7.8788 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6719.5311 YYYY= -644.4441 ZZZZ= -200.5601 XXXY= 316.3552 XXXZ= 79.1419 YYYX= 2.0725 YYYZ= -4.0513 ZZZX= -5.8964 ZZZY= 1.4637 XXYY= -1239.7800 XXZZ= -1166.8653 YYZZ= -142.5389 XXYZ= -39.0455 YYXZ= 5.4040 ZZXY= -1.4046 N-N= 9.563806842498D+02 E-N=-3.435059323606D+03 KE= 6.526112547415D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001098819 0.000461704 -0.003358263 2 6 0.001054521 -0.000005697 0.000037737 3 6 -0.001053049 0.000081547 0.000367631 4 6 0.001348714 -0.000018934 -0.000333810 5 6 -0.001362979 0.000063951 0.000041904 6 6 0.000798064 -0.000156617 0.000457115 7 6 -0.000693437 0.000022887 -0.000068354 8 1 -0.000004181 -0.000022833 -0.000007171 9 1 0.000023293 0.000060711 -0.000025388 10 6 0.000017580 -0.000019374 -0.000202371 11 6 0.000092888 0.000007951 0.000207998 12 6 0.001018854 0.000955162 0.000364049 13 6 0.000065903 0.000059337 0.000226184 14 6 -0.000099146 -0.000053368 -0.000233562 15 6 -0.000097240 -0.000041929 0.000219616 16 1 -0.000239016 -0.000234547 -0.000113958 17 1 -0.000223133 -0.000218121 0.000112543 18 6 -0.000328608 -0.000324560 -0.000306230 19 6 -0.000929333 -0.000287932 -0.000170510 20 1 0.000026173 -0.000027325 -0.000007477 21 1 0.000756555 -0.000241888 0.000152142 22 1 -0.000043035 0.000387462 0.000104445 23 8 0.000548246 0.000472262 0.000300122 24 1 -0.000749307 -0.000696578 -0.000514437 25 1 0.000235033 0.000239771 -0.000117250 26 1 -0.000435124 0.000001488 -0.000185995 27 1 0.000527857 -0.000049176 -0.000234978 28 1 0.004234869 -0.000456326 0.001244522 29 1 -0.002224856 -0.003033732 0.001012725 30 1 -0.001167287 0.003074705 0.001031022 ------------------------------------------------------------------- Cartesian Forces: Max 0.004234869 RMS 0.000908472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004424536 RMS 0.000596592 Search for a local minimum. Step number 1 out of a maximum of 160 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 --- 0.00625 0.00698 0.00706 0.00807 0.01022 Eigenvalues --- 0.01573 0.01729 0.01812 0.01818 0.02148 Eigenvalues --- 0.02167 0.02198 0.02198 0.02203 0.02207 Eigenvalues --- 0.02220 0.02225 0.02228 0.02232 0.02238 Eigenvalues --- 0.02243 0.02245 0.02264 0.07185 0.07249 Eigenvalues --- 0.07325 0.07427 0.15993 0.15994 0.15995 Eigenvalues --- 0.15995 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22960 0.22965 Eigenvalues --- 0.24000 0.24000 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.31285 0.31905 Eigenvalues --- 0.32703 0.33967 0.33988 0.34074 0.34464 Eigenvalues --- 0.34499 0.34537 0.35202 0.35461 0.35471 Eigenvalues --- 0.35488 0.35536 0.35545 0.35647 0.35670 Eigenvalues --- 0.35709 0.42530 0.42705 0.42841 0.42890 Eigenvalues --- 0.46389 0.46560 0.46568 0.46758 0.47293 Eigenvalues --- 0.47306 0.48037 0.48427 1.00876 RFO step: Lambda=-1.59097794D-04 EMin= 6.25057680D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00424466 RMS(Int)= 0.00001078 Iteration 2 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84319 0.00007 0.00000 0.00022 0.00022 2.84341 R2 2.07205 -0.00442 0.00000 -0.01298 -0.01298 2.05907 R3 2.07350 -0.00387 0.00000 -0.01139 -0.01139 2.06211 R4 2.07386 -0.00344 0.00000 -0.01011 -0.01011 2.06374 R5 2.63526 -0.00030 0.00000 -0.00064 -0.00064 2.63462 R6 2.62733 0.00047 0.00000 0.00099 0.00099 2.62833 R7 2.61692 -0.00018 0.00000 -0.00038 -0.00038 2.61654 R8 2.04813 0.00058 0.00000 0.00162 0.00162 2.04975 R9 2.63656 0.00078 0.00000 0.00168 0.00168 2.63824 R10 2.04934 -0.00047 0.00000 -0.00132 -0.00132 2.04801 R11 2.63484 -0.00068 0.00000 -0.00146 -0.00146 2.63338 R12 2.79796 0.00002 0.00000 0.00006 0.00006 2.79802 R13 2.62184 0.00016 0.00000 0.00034 0.00034 2.62218 R14 2.04800 -0.00003 0.00000 -0.00009 -0.00009 2.04790 R15 2.04890 0.00001 0.00000 0.00002 0.00002 2.04891 R16 2.64229 0.00044 0.00000 0.00095 0.00095 2.64324 R17 2.63573 0.00043 0.00000 0.00092 0.00092 2.63665 R18 2.61175 0.00002 0.00000 0.00005 0.00005 2.61180 R19 2.04637 0.00035 0.00000 0.00098 0.00098 2.04734 R20 2.63419 0.00038 0.00000 0.00082 0.00082 2.63501 R21 2.04918 -0.00114 0.00000 -0.00322 -0.00322 2.04596 R22 2.63108 0.00043 0.00000 0.00091 0.00091 2.63200 R23 2.82876 0.00007 0.00000 0.00022 0.00022 2.82898 R24 2.61948 0.00000 0.00000 0.00000 0.00000 2.61949 R25 2.04539 0.00033 0.00000 0.00092 0.00092 2.04630 R26 2.04600 0.00035 0.00000 0.00097 0.00097 2.04698 R27 2.85472 0.00027 0.00000 0.00085 0.00085 2.85557 R28 2.28290 0.00078 0.00000 0.00077 0.00077 2.28367 R29 2.05348 -0.00001 0.00000 -0.00002 -0.00002 2.05346 R30 2.06554 -0.00080 0.00000 -0.00233 -0.00233 2.06320 R31 2.06433 -0.00040 0.00000 -0.00117 -0.00117 2.06316 A1 1.93877 0.00045 0.00000 0.00316 0.00315 1.94193 A2 1.93544 0.00041 0.00000 0.00239 0.00239 1.93783 A3 1.93369 0.00010 0.00000 0.00040 0.00040 1.93409 A4 1.89072 -0.00039 0.00000 -0.00204 -0.00204 1.88867 A5 1.88472 -0.00023 0.00000 -0.00111 -0.00112 1.88360 A6 1.87842 -0.00039 0.00000 -0.00312 -0.00312 1.87529 A7 2.10274 0.00021 0.00000 0.00081 0.00081 2.10355 A8 2.12130 -0.00023 0.00000 -0.00093 -0.00093 2.12038 A9 2.05912 0.00002 0.00000 0.00010 0.00010 2.05922 A10 2.11341 0.00013 0.00000 0.00060 0.00060 2.11400 A11 2.08289 0.00000 0.00000 0.00011 0.00011 2.08301 A12 2.08688 -0.00013 0.00000 -0.00072 -0.00072 2.08616 A13 2.10934 -0.00015 0.00000 -0.00069 -0.00069 2.10865 A14 2.08709 0.00013 0.00000 0.00065 0.00065 2.08773 A15 2.08646 0.00002 0.00000 0.00002 0.00002 2.08648 A16 2.06172 0.00002 0.00000 0.00006 0.00006 2.06178 A17 2.11041 -0.00004 0.00000 -0.00016 -0.00016 2.11025 A18 2.11106 0.00002 0.00000 0.00010 0.00010 2.11115 A19 2.10789 0.00015 0.00000 0.00069 0.00069 2.10859 A20 2.08723 -0.00007 0.00000 -0.00029 -0.00029 2.08694 A21 2.08768 -0.00009 0.00000 -0.00043 -0.00043 2.08725 A22 2.11488 -0.00017 0.00000 -0.00077 -0.00077 2.11411 A23 2.08415 0.00008 0.00000 0.00035 0.00035 2.08450 A24 2.08411 0.00009 0.00000 0.00043 0.00043 2.08454 A25 2.10824 -0.00002 0.00000 -0.00011 -0.00011 2.10813 A26 2.10786 -0.00009 0.00000 -0.00036 -0.00036 2.10750 A27 2.06709 0.00011 0.00000 0.00047 0.00047 2.06756 A28 2.10900 -0.00008 0.00000 -0.00034 -0.00034 2.10866 A29 2.08254 0.00011 0.00000 0.00059 0.00059 2.08313 A30 2.09135 -0.00003 0.00000 -0.00026 -0.00026 2.09109 A31 2.10294 -0.00002 0.00000 -0.00009 -0.00009 2.10285 A32 2.11354 0.00010 0.00000 0.00060 0.00060 2.11413 A33 2.06666 -0.00007 0.00000 -0.00049 -0.00049 2.06617 A34 2.07664 0.00009 0.00000 0.00038 0.00038 2.07702 A35 2.07042 -0.00003 0.00000 -0.00011 -0.00011 2.07032 A36 2.13612 -0.00007 0.00000 -0.00027 -0.00027 2.13585 A37 2.10289 -0.00004 0.00000 -0.00019 -0.00019 2.10270 A38 2.10095 0.00008 0.00000 0.00045 0.00045 2.10139 A39 2.07932 -0.00003 0.00000 -0.00026 -0.00026 2.07905 A40 2.10781 -0.00006 0.00000 -0.00023 -0.00023 2.10758 A41 2.08434 0.00009 0.00000 0.00052 0.00052 2.08486 A42 2.09074 -0.00004 0.00000 -0.00032 -0.00032 2.09042 A43 2.06864 -0.00008 0.00000 -0.00030 -0.00030 2.06833 A44 2.10531 -0.00005 0.00000 -0.00022 -0.00022 2.10509 A45 2.10924 0.00013 0.00000 0.00052 0.00052 2.10976 A46 1.89724 0.00000 0.00000 0.00005 0.00005 1.89729 A47 1.92874 0.00000 0.00000 0.00003 0.00003 1.92877 A48 1.92758 0.00000 0.00000 -0.00005 -0.00005 1.92753 A49 1.91557 0.00003 0.00000 0.00031 0.00031 1.91589 A50 1.91602 -0.00002 0.00000 -0.00018 -0.00018 1.91584 A51 1.87875 -0.00002 0.00000 -0.00017 -0.00017 1.87858 D1 -3.01369 0.00001 0.00000 0.00259 0.00259 -3.01110 D2 0.13452 0.00004 0.00000 0.00466 0.00465 0.13918 D3 -0.91010 0.00009 0.00000 0.00374 0.00375 -0.90636 D4 2.23811 0.00012 0.00000 0.00580 0.00581 2.24392 D5 1.17465 -0.00006 0.00000 0.00165 0.00165 1.17629 D6 -1.96033 -0.00003 0.00000 0.00371 0.00371 -1.95662 D7 -3.13519 0.00004 0.00000 0.00192 0.00192 -3.13326 D8 0.00148 0.00000 0.00000 0.00036 0.00036 0.00184 D9 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D10 3.13669 -0.00003 0.00000 -0.00164 -0.00164 3.13505 D11 3.13096 -0.00005 0.00000 -0.00261 -0.00261 3.12835 D12 -0.02067 -0.00002 0.00000 -0.00115 -0.00115 -0.02182 D13 -0.00417 -0.00002 0.00000 -0.00060 -0.00060 -0.00477 D14 3.12738 0.00001 0.00000 0.00086 0.00086 3.12824 D15 0.00416 0.00001 0.00000 0.00029 0.00029 0.00446 D16 3.11933 -0.00002 0.00000 -0.00078 -0.00078 3.11855 D17 -3.13250 0.00004 0.00000 0.00186 0.00186 -3.13064 D18 -0.01733 0.00002 0.00000 0.00079 0.00079 -0.01654 D19 -0.00411 0.00000 0.00000 0.00015 0.00015 -0.00396 D20 3.14027 -0.00003 0.00000 -0.00162 -0.00162 3.13865 D21 -3.11929 0.00002 0.00000 0.00121 0.00121 -3.11808 D22 0.02509 -0.00001 0.00000 -0.00056 -0.00056 0.02453 D23 -0.00002 -0.00001 0.00000 -0.00082 -0.00082 -0.00084 D24 -3.11214 0.00002 0.00000 0.00052 0.00052 -3.11162 D25 3.13879 0.00002 0.00000 0.00095 0.00095 3.13974 D26 0.02667 0.00005 0.00000 0.00229 0.00229 0.02896 D27 0.68445 0.00003 0.00000 0.00277 0.00277 0.68722 D28 -2.45715 0.00005 0.00000 0.00369 0.00369 -2.45346 D29 -2.45429 0.00000 0.00000 0.00095 0.00095 -2.45333 D30 0.68730 0.00002 0.00000 0.00187 0.00187 0.68917 D31 0.00422 0.00002 0.00000 0.00106 0.00106 0.00528 D32 -3.12734 -0.00001 0.00000 -0.00039 -0.00039 -3.12773 D33 3.11634 -0.00001 0.00000 -0.00028 -0.00028 3.11606 D34 -0.01522 -0.00004 0.00000 -0.00173 -0.00173 -0.01695 D35 -3.14140 0.00002 0.00000 0.00086 0.00086 -3.14053 D36 0.02642 0.00002 0.00000 0.00101 0.00101 0.02743 D37 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00017 D38 -3.11517 0.00001 0.00000 0.00012 0.00012 -3.11505 D39 3.14138 -0.00003 0.00000 -0.00125 -0.00125 3.14013 D40 0.02596 0.00000 0.00000 -0.00007 -0.00007 0.02589 D41 -0.00022 -0.00001 0.00000 -0.00035 -0.00035 -0.00057 D42 -3.11564 0.00002 0.00000 0.00083 0.00083 -3.11481 D43 0.00026 0.00001 0.00000 0.00047 0.00047 0.00072 D44 -3.13082 -0.00003 0.00000 -0.00117 -0.00117 -3.13199 D45 3.11550 0.00001 0.00000 0.00033 0.00033 3.11582 D46 -0.01558 -0.00003 0.00000 -0.00130 -0.00130 -0.01689 D47 -0.00069 -0.00001 0.00000 -0.00051 -0.00051 -0.00120 D48 3.14136 -0.00002 0.00000 -0.00107 -0.00107 3.14030 D49 3.13066 0.00002 0.00000 0.00108 0.00108 3.13175 D50 -0.01047 0.00001 0.00000 0.00053 0.00053 -0.00994 D51 0.00067 0.00000 0.00000 0.00013 0.00013 0.00080 D52 3.13357 -0.00001 0.00000 -0.00064 -0.00064 3.13294 D53 -3.14140 0.00001 0.00000 0.00071 0.00071 -3.14069 D54 -0.00850 0.00000 0.00000 -0.00006 -0.00006 -0.00856 D55 -3.13886 0.00001 0.00000 0.00111 0.00111 -3.13775 D56 0.00152 0.00002 0.00000 0.00205 0.00205 0.00357 D57 0.00321 0.00000 0.00000 0.00054 0.00054 0.00375 D58 -3.13960 0.00001 0.00000 0.00148 0.00148 -3.13812 D59 -0.00022 0.00001 0.00000 0.00030 0.00030 0.00008 D60 3.11510 -0.00002 0.00000 -0.00087 -0.00087 3.11423 D61 -3.13323 0.00002 0.00000 0.00106 0.00106 -3.13217 D62 -0.01791 0.00000 0.00000 -0.00011 -0.00011 -0.01802 D63 -3.14144 -0.00001 0.00000 0.00025 0.00025 -3.14119 D64 -1.03823 0.00002 0.00000 0.00069 0.00069 -1.03753 D65 1.03869 0.00000 0.00000 0.00047 0.00047 1.03917 D66 0.00137 -0.00002 0.00000 -0.00069 -0.00069 0.00069 D67 2.10459 0.00001 0.00000 -0.00025 -0.00025 2.10434 D68 -2.10168 0.00000 0.00000 -0.00047 -0.00047 -2.10215 Item Value Threshold Converged? Maximum Force 0.004425 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.027256 0.001800 NO RMS Displacement 0.004243 0.001200 NO Predicted change in Energy=-7.960173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000191 -0.003969 -0.000008 2 6 0 0.000502 0.000531 1.504650 3 6 0 1.201784 -0.000693 2.212224 4 6 0 1.216882 -0.006465 3.596746 5 6 0 0.025793 -0.016576 4.324953 6 6 0 -1.175810 -0.015815 3.619215 7 6 0 -1.185181 -0.004291 2.231698 8 1 0 -2.132987 0.009149 1.705337 9 1 0 -2.114206 0.004707 4.160884 10 6 0 0.039586 -0.026506 5.805502 11 6 0 0.971755 0.735080 6.517914 12 6 0 0.986001 0.725313 7.899911 13 6 0 0.068764 -0.047256 8.611337 14 6 0 -0.862677 -0.807610 7.908380 15 6 0 -0.876610 -0.796898 6.522319 16 1 0 -1.589363 -1.412173 5.986811 17 1 0 -1.580158 -1.421976 8.437866 18 6 0 0.122737 -0.028040 10.107271 19 6 0 -0.869206 -0.870151 10.875596 20 1 0 -0.689081 -0.737501 11.938966 21 1 0 -1.891560 -0.572560 10.634228 22 1 0 -0.760277 -1.923819 10.611219 23 8 0 0.942387 0.646447 10.684879 24 1 0 1.699524 1.319654 8.456535 25 1 0 1.673752 1.357793 5.976436 26 1 0 2.164600 -0.028998 4.121971 27 1 0 2.139682 -0.003193 1.667364 28 1 0 -1.006800 0.129784 -0.395115 29 1 0 0.629908 0.794967 -0.394275 30 1 0 0.389355 -0.948608 -0.385443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504665 0.000000 3 C 2.517683 1.394181 0.000000 4 C 3.797092 2.420019 1.384616 0.000000 5 C 4.325057 2.820468 2.418022 1.396095 0.000000 6 C 3.805391 2.419786 2.762753 2.392816 1.393526 7 C 2.526799 1.390851 2.387047 2.762836 2.418331 8 H 2.730786 2.142924 3.373089 3.846984 3.394610 9 H 4.667136 3.395229 3.846179 3.378538 2.146384 10 C 5.805690 4.301114 3.776641 2.503005 1.480647 11 C 6.631303 5.159042 4.374156 3.023773 2.503779 12 C 7.994570 6.511211 5.737894 4.371045 3.775278 13 C 8.611730 7.107176 6.498812 5.144509 4.286710 14 C 7.995769 6.511983 6.112226 4.853513 3.775720 15 C 6.628544 5.155794 4.850832 3.683269 2.500330 16 H 6.352205 4.961166 4.902069 3.945053 2.705216 17 H 8.700848 7.251999 6.965476 5.767456 4.633603 18 C 10.108055 8.603536 7.968491 6.601860 5.783142 19 C 10.944598 9.451408 8.949803 7.620983 6.666374 20 H 11.981308 10.483089 9.936184 8.588349 7.681404 21 H 10.816078 9.341173 8.990326 7.714210 6.617576 22 H 10.810259 9.338710 8.836924 7.535798 6.616089 23 O 10.746084 9.250998 8.501292 7.123432 6.459753 24 H 8.726634 7.277050 6.401756 5.060542 4.653693 25 H 6.354082 4.963747 4.029582 2.780801 2.707776 26 H 4.655927 3.396257 2.138913 1.083762 2.148453 27 H 2.712783 2.145363 1.084681 2.138711 3.395804 28 H 1.089615 2.154176 3.419516 4.571463 4.833912 29 H 1.091224 2.152487 2.784593 4.112794 4.826455 30 H 1.092085 2.150471 2.882093 4.174956 4.815463 6 7 8 9 10 6 C 0.000000 7 C 1.387597 0.000000 8 H 2.140033 1.084238 0.000000 9 H 1.083703 2.141244 2.455623 0.000000 10 C 2.501430 3.777912 4.640334 2.710085 0.000000 11 C 3.684879 4.854966 5.772980 3.951226 1.398744 12 C 4.852530 6.113508 6.972354 4.910283 2.418156 13 C 5.145021 6.501848 7.248705 4.957277 2.806064 14 C 4.372862 5.742303 6.384240 4.033598 2.417911 15 C 3.021195 4.374113 5.042966 2.783988 1.395257 16 H 2.779632 4.030678 4.543864 2.370026 2.146258 17 H 5.035889 6.378272 6.905120 4.540177 3.391201 18 C 6.616739 7.983474 8.699549 6.353306 4.302572 19 C 7.312931 8.692901 9.298600 6.884966 5.219530 20 H 8.365165 9.747551 10.361926 7.942318 6.217382 21 H 7.073377 8.451296 8.951076 6.502845 5.229158 22 H 7.259564 8.607061 9.216042 6.867253 5.228240 23 O 7.406008 8.741068 9.512952 7.233056 5.007618 24 H 5.783657 6.987342 7.873007 5.892898 3.405219 25 H 3.945034 4.904266 5.878127 4.413127 2.148488 26 H 3.378058 3.846398 4.930601 4.279115 2.711083 27 H 3.847385 3.372416 4.272856 4.930848 4.640596 28 H 4.020524 2.636275 2.386367 4.690322 6.290231 29 H 4.475052 3.290760 3.558015 5.376258 6.281762 30 H 4.399674 3.196924 3.413336 5.276904 6.269004 11 12 13 14 15 11 C 0.000000 12 C 1.382104 0.000000 13 C 2.410366 1.394387 0.000000 14 C 2.770997 2.401569 1.392792 0.000000 15 C 2.400714 2.772040 2.412404 1.386173 0.000000 16 H 3.384094 3.855036 3.391242 2.141494 1.083213 17 H 3.853746 3.389014 2.153808 1.082857 2.134250 18 C 3.766519 2.487007 1.497030 2.532566 3.800226 19 C 4.995527 3.852532 2.585307 2.967882 4.353900 20 H 5.857872 4.610823 3.481936 4.034931 5.420218 21 H 5.181943 4.176281 2.865467 2.923029 4.241256 22 H 5.179269 4.173558 2.865018 2.926047 4.242947 23 O 4.168011 2.786427 2.354574 3.616834 4.766435 24 H 2.151656 1.082676 2.133491 3.374996 3.854536 25 H 1.083406 2.138407 3.390111 3.854198 3.383049 26 H 2.783387 4.028760 4.954521 4.909942 3.949721 27 H 5.043504 6.380152 7.246337 6.972196 5.770491 28 H 7.216027 8.551805 9.072176 8.357482 6.980442 29 H 6.920896 8.302118 9.062300 8.586626 7.255543 30 H 7.129540 8.473788 9.047501 8.388978 7.024447 16 17 18 19 20 16 H 0.000000 17 H 2.451092 0.000000 18 C 4.671755 2.762213 0.000000 19 C 4.971180 2.598556 1.511100 0.000000 20 H 6.057544 3.676986 2.125439 1.086644 0.000000 21 H 4.732310 2.375391 2.152110 1.091800 1.781994 22 H 4.725920 2.376450 2.151199 1.091778 1.781946 23 O 5.720098 3.961145 1.208466 2.370297 2.479866 24 H 4.937529 4.274716 2.650937 4.152767 4.697302 25 H 4.280273 4.936970 4.624930 5.952490 6.747221 26 H 4.413960 5.881373 6.324004 7.451374 8.351699 27 H 5.877808 7.854288 8.677598 9.726076 10.679274 28 H 6.591357 8.986559 10.564131 11.315818 12.368617 29 H 7.107383 9.370482 10.545948 11.490429 12.497881 30 H 6.688486 9.052836 10.536393 11.331422 12.373303 21 22 23 24 25 21 H 0.000000 22 H 1.762450 0.000000 23 O 3.085417 3.083952 0.000000 24 H 4.606377 4.605802 2.447853 0.000000 25 H 6.175171 6.178567 4.817712 2.480526 0.000000 26 H 7.691384 7.365840 6.709828 4.563289 2.367100 27 H 9.847829 9.596412 9.119820 6.930837 4.542848 28 H 11.087042 11.198994 11.261996 9.332293 7.020686 29 H 11.395429 11.421266 11.084555 8.930634 6.480150 30 H 11.259535 11.099517 11.198307 9.221829 6.887863 26 27 28 29 30 26 H 0.000000 27 H 2.454868 0.000000 28 H 5.521509 3.764553 0.000000 29 H 4.840524 2.677094 1.766716 0.000000 30 H 4.930918 2.858579 1.764163 1.760113 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.789465 0.049583 0.028050 2 6 0 -4.285057 0.034799 0.004443 3 6 0 -3.579897 -1.063040 0.495605 4 6 0 -2.195483 -1.085675 0.488909 5 6 0 -1.464880 -0.004117 -0.006603 6 6 0 -2.168196 1.094192 -0.497500 7 6 0 -3.555706 1.109252 -0.493615 8 1 0 -4.080358 1.969997 -0.892903 9 1 0 -1.625074 1.934716 -0.913373 10 6 0 0.015618 -0.024621 -0.011324 11 6 0 0.714422 -1.194774 -0.325803 12 6 0 2.096375 -1.214954 -0.329187 13 6 0 2.821378 -0.065440 -0.017251 14 6 0 2.132007 1.103462 0.296285 15 6 0 0.745974 1.122997 0.298993 16 1 0 0.221376 2.031338 0.569295 17 1 0 2.672270 2.007030 0.549779 18 6 0 4.316731 -0.134727 -0.031978 19 6 0 5.099841 1.111170 0.311395 20 1 0 6.160693 0.883534 0.251644 21 1 0 4.855927 1.919294 -0.381042 22 1 0 4.851470 1.452176 1.318374 23 8 0 4.882307 -1.165244 -0.312247 24 1 0 2.642408 -2.115467 -0.580408 25 1 0 0.162070 -2.087631 -0.593166 26 1 0 -1.671826 -1.942552 0.896444 27 1 0 -4.126486 -1.910576 0.894923 28 1 0 -6.184612 0.912735 -0.506822 29 1 0 -6.197190 -0.852326 -0.431397 30 1 0 -6.161102 0.091040 1.054119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2385778 0.2035565 0.1904219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.3653051099 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.02D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.41D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-13362/124593/Gau-24281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000228 0.000001 -0.000027 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -655.174577488 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179948 0.000066928 -0.000097856 2 6 0.000172277 -0.000021033 0.000011937 3 6 -0.000212579 0.000047512 0.000063715 4 6 0.000271806 -0.000025087 -0.000077425 5 6 -0.000324359 -0.000019669 -0.000002802 6 6 0.000212561 0.000014498 0.000098806 7 6 -0.000115456 -0.000050704 -0.000138204 8 1 0.000024899 0.000008601 0.000007377 9 1 -0.000030153 0.000008149 0.000008283 10 6 0.000067615 0.000012491 0.000004887 11 6 -0.000067031 -0.000041111 -0.000004057 12 6 0.000035919 0.000001746 -0.000032411 13 6 -0.000007243 -0.000043866 0.000031560 14 6 0.000022363 0.000007973 0.000013634 15 6 0.000034667 0.000003278 -0.000006704 16 1 0.000007274 0.000020287 -0.000009222 17 1 0.000009406 0.000011619 -0.000004751 18 6 -0.000114275 0.000038370 -0.000097920 19 6 -0.000055060 -0.000033564 0.000008020 20 1 0.000029828 -0.000000944 0.000003374 21 1 0.000039735 0.000017414 -0.000004450 22 1 0.000033807 0.000002676 0.000001445 23 8 0.000064843 0.000002736 0.000040302 24 1 0.000001923 0.000005641 0.000038259 25 1 -0.000014750 -0.000010055 -0.000014237 26 1 -0.000033875 0.000017468 0.000024547 27 1 0.000025717 0.000002628 0.000003595 28 1 -0.000019783 0.000028977 0.000066215 29 1 0.000080243 0.000007763 0.000016888 30 1 0.000039630 -0.000080719 0.000047196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324359 RMS 0.000073857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127548 RMS 0.000033826 Search for a local minimum. Step number 2 out of a maximum of 160 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= -7.96D-05 DEPred=-7.96D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 5.0454D-01 7.6630D-02 Trust test= 1.00D+00 RLast= 2.55D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00625 0.00697 0.00702 0.00807 0.01022 Eigenvalues --- 0.01573 0.01729 0.01813 0.01818 0.02148 Eigenvalues --- 0.02166 0.02198 0.02198 0.02203 0.02207 Eigenvalues --- 0.02220 0.02226 0.02229 0.02232 0.02238 Eigenvalues --- 0.02244 0.02245 0.02264 0.07150 0.07227 Eigenvalues --- 0.07326 0.07425 0.15953 0.15993 0.15994 Eigenvalues --- 0.15995 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16151 0.21914 0.22001 0.22960 0.22965 Eigenvalues --- 0.23992 0.24003 0.24901 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25010 0.31288 0.31900 Eigenvalues --- 0.32681 0.33922 0.33996 0.34361 0.34472 Eigenvalues --- 0.34535 0.34661 0.35203 0.35448 0.35477 Eigenvalues --- 0.35513 0.35532 0.35581 0.35654 0.35683 Eigenvalues --- 0.35737 0.42542 0.42707 0.42842 0.42894 Eigenvalues --- 0.46391 0.46450 0.46633 0.46686 0.47293 Eigenvalues --- 0.47335 0.48036 0.48428 1.00817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.99019862D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99678 0.00322 Iteration 1 RMS(Cart)= 0.00144765 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84341 -0.00003 0.00000 -0.00010 -0.00010 2.84331 R2 2.05907 -0.00001 0.00004 -0.00019 -0.00014 2.05893 R3 2.06211 0.00005 0.00004 -0.00001 0.00003 2.06214 R4 2.06374 0.00007 0.00003 0.00007 0.00010 2.06384 R5 2.63462 -0.00006 0.00000 -0.00014 -0.00014 2.63448 R6 2.62833 -0.00001 0.00000 0.00000 -0.00001 2.62832 R7 2.61654 -0.00005 0.00000 -0.00011 -0.00011 2.61643 R8 2.04975 0.00002 -0.00001 0.00008 0.00008 2.04983 R9 2.63824 0.00012 -0.00001 0.00027 0.00027 2.63851 R10 2.04801 -0.00002 0.00000 -0.00006 -0.00006 2.04795 R11 2.63338 -0.00013 0.00000 -0.00029 -0.00028 2.63310 R12 2.79802 -0.00003 0.00000 -0.00009 -0.00009 2.79792 R13 2.62218 0.00007 0.00000 0.00016 0.00015 2.62233 R14 2.04790 0.00003 0.00000 0.00008 0.00008 2.04798 R15 2.04891 -0.00003 0.00000 -0.00007 -0.00007 2.04884 R16 2.64324 -0.00007 0.00000 -0.00013 -0.00014 2.64311 R17 2.63665 -0.00005 0.00000 -0.00011 -0.00011 2.63654 R18 2.61180 0.00000 0.00000 0.00000 0.00000 2.61180 R19 2.04734 -0.00001 0.00000 -0.00001 -0.00002 2.04733 R20 2.63501 0.00000 0.00000 0.00001 0.00001 2.63502 R21 2.04596 0.00002 0.00001 0.00002 0.00003 2.04599 R22 2.63200 -0.00003 0.00000 -0.00005 -0.00005 2.63194 R23 2.82898 -0.00005 0.00000 -0.00015 -0.00015 2.82882 R24 2.61949 0.00000 0.00000 -0.00001 -0.00001 2.61948 R25 2.04630 -0.00001 0.00000 -0.00003 -0.00003 2.04627 R26 2.04698 -0.00001 0.00000 -0.00002 -0.00002 2.04695 R27 2.85557 -0.00001 0.00000 -0.00003 -0.00003 2.85553 R28 2.28367 0.00006 0.00000 0.00007 0.00007 2.28374 R29 2.05346 0.00001 0.00000 0.00002 0.00002 2.05348 R30 2.06320 -0.00003 0.00001 -0.00011 -0.00010 2.06310 R31 2.06316 0.00000 0.00000 -0.00002 -0.00001 2.06315 A1 1.94193 -0.00006 -0.00001 -0.00025 -0.00026 1.94167 A2 1.93783 -0.00002 -0.00001 -0.00012 -0.00013 1.93771 A3 1.93409 -0.00010 0.00000 -0.00066 -0.00066 1.93343 A4 1.88867 0.00007 0.00001 0.00053 0.00054 1.88921 A5 1.88360 0.00009 0.00000 0.00054 0.00055 1.88415 A6 1.87529 0.00003 0.00001 0.00001 0.00002 1.87531 A7 2.10355 0.00008 0.00000 0.00034 0.00033 2.10389 A8 2.12038 -0.00009 0.00000 -0.00038 -0.00037 2.12000 A9 2.05922 0.00001 0.00000 0.00004 0.00004 2.05926 A10 2.11400 0.00006 0.00000 0.00029 0.00029 2.11429 A11 2.08301 -0.00001 0.00000 -0.00002 -0.00002 2.08298 A12 2.08616 -0.00005 0.00000 -0.00027 -0.00027 2.08589 A13 2.10865 -0.00008 0.00000 -0.00035 -0.00035 2.10831 A14 2.08773 0.00008 0.00000 0.00043 0.00043 2.08816 A15 2.08648 0.00000 0.00000 -0.00007 -0.00007 2.08640 A16 2.06178 0.00002 0.00000 0.00010 0.00010 2.06188 A17 2.11025 -0.00010 0.00000 -0.00040 -0.00040 2.10985 A18 2.11115 0.00008 0.00000 0.00030 0.00030 2.11145 A19 2.10859 0.00003 0.00000 0.00017 0.00017 2.10876 A20 2.08694 -0.00001 0.00000 -0.00003 -0.00003 2.08692 A21 2.08725 -0.00002 0.00000 -0.00014 -0.00014 2.08711 A22 2.11411 -0.00005 0.00000 -0.00025 -0.00025 2.11386 A23 2.08450 0.00002 0.00000 0.00007 0.00007 2.08457 A24 2.08454 0.00004 0.00000 0.00018 0.00018 2.08472 A25 2.10813 0.00000 0.00000 -0.00001 -0.00001 2.10812 A26 2.10750 0.00000 0.00000 0.00002 0.00002 2.10752 A27 2.06756 0.00000 0.00000 -0.00001 -0.00001 2.06755 A28 2.10866 0.00002 0.00000 0.00009 0.00009 2.10875 A29 2.08313 -0.00003 0.00000 -0.00017 -0.00017 2.08296 A30 2.09109 0.00001 0.00000 0.00008 0.00008 2.09117 A31 2.10285 -0.00002 0.00000 -0.00010 -0.00010 2.10275 A32 2.11413 0.00004 0.00000 0.00026 0.00026 2.11439 A33 2.06617 -0.00002 0.00000 -0.00016 -0.00016 2.06602 A34 2.07702 0.00000 0.00000 0.00002 0.00002 2.07704 A35 2.07032 -0.00002 0.00000 -0.00007 -0.00007 2.07024 A36 2.13585 0.00002 0.00000 0.00005 0.00005 2.13590 A37 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A38 2.10139 0.00000 0.00000 -0.00001 -0.00001 2.10139 A39 2.07905 0.00000 0.00000 0.00001 0.00001 2.07906 A40 2.10758 0.00000 0.00000 0.00000 0.00000 2.10758 A41 2.08486 -0.00002 0.00000 -0.00010 -0.00011 2.08475 A42 2.09042 0.00002 0.00000 0.00011 0.00011 2.09053 A43 2.06833 0.00002 0.00000 0.00008 0.00008 2.06841 A44 2.10509 0.00000 0.00000 0.00001 0.00001 2.10510 A45 2.10976 -0.00003 0.00000 -0.00009 -0.00010 2.10966 A46 1.89729 -0.00002 0.00000 -0.00016 -0.00016 1.89713 A47 1.92877 -0.00003 0.00000 -0.00013 -0.00013 1.92864 A48 1.92753 -0.00002 0.00000 -0.00016 -0.00016 1.92737 A49 1.91589 0.00003 0.00000 0.00019 0.00019 1.91608 A50 1.91584 0.00001 0.00000 -0.00003 -0.00003 1.91581 A51 1.87858 0.00004 0.00000 0.00029 0.00029 1.87887 D1 -3.01110 0.00002 -0.00001 0.00350 0.00349 -3.00761 D2 0.13918 0.00002 -0.00001 0.00347 0.00346 0.14263 D3 -0.90636 0.00005 -0.00001 0.00393 0.00391 -0.90244 D4 2.24392 0.00005 -0.00002 0.00390 0.00388 2.24780 D5 1.17629 0.00001 -0.00001 0.00342 0.00342 1.17971 D6 -1.95662 0.00001 -0.00001 0.00339 0.00338 -1.95324 D7 -3.13326 0.00001 -0.00001 0.00026 0.00026 -3.13301 D8 0.00184 0.00000 0.00000 0.00017 0.00017 0.00201 D9 -0.00005 0.00001 0.00000 0.00029 0.00029 0.00024 D10 3.13505 0.00000 0.00001 0.00019 0.00020 3.13525 D11 3.12835 0.00000 0.00001 -0.00003 -0.00002 3.12833 D12 -0.02182 -0.00001 0.00000 -0.00031 -0.00030 -0.02212 D13 -0.00477 0.00000 0.00000 -0.00006 -0.00005 -0.00483 D14 3.12824 -0.00001 0.00000 -0.00033 -0.00034 3.12790 D15 0.00446 0.00000 0.00000 -0.00019 -0.00020 0.00426 D16 3.11855 0.00000 0.00000 0.00022 0.00022 3.11877 D17 -3.13064 0.00000 -0.00001 -0.00010 -0.00010 -3.13074 D18 -0.01654 0.00001 0.00000 0.00031 0.00031 -0.01623 D19 -0.00396 0.00000 0.00000 -0.00013 -0.00013 -0.00409 D20 3.13865 0.00000 0.00001 0.00017 0.00017 3.13882 D21 -3.11808 -0.00001 0.00000 -0.00055 -0.00056 -3.11863 D22 0.02453 -0.00001 0.00000 -0.00025 -0.00025 0.02428 D23 -0.00084 0.00001 0.00000 0.00037 0.00037 -0.00047 D24 -3.11162 0.00001 0.00000 0.00035 0.00035 -3.11127 D25 3.13974 0.00000 0.00000 0.00006 0.00006 3.13980 D26 0.02896 0.00000 -0.00001 0.00005 0.00005 0.02901 D27 0.68722 0.00000 -0.00001 0.00007 0.00006 0.68729 D28 -2.45346 0.00000 -0.00001 0.00009 0.00008 -2.45338 D29 -2.45333 0.00001 0.00000 0.00038 0.00038 -2.45295 D30 0.68917 0.00001 -0.00001 0.00040 0.00039 0.68956 D31 0.00528 -0.00001 0.00000 -0.00027 -0.00028 0.00501 D32 -3.12773 0.00000 0.00000 0.00000 0.00001 -3.12772 D33 3.11606 -0.00001 0.00000 -0.00026 -0.00026 3.11580 D34 -0.01695 0.00000 0.00001 0.00002 0.00002 -0.01693 D35 -3.14053 0.00000 0.00000 0.00007 0.00006 -3.14047 D36 0.02743 0.00000 0.00000 0.00006 0.00005 0.02749 D37 0.00017 0.00000 0.00000 0.00005 0.00005 0.00022 D38 -3.11505 0.00000 0.00000 0.00004 0.00004 -3.11501 D39 3.14013 0.00000 0.00000 0.00005 0.00006 3.14019 D40 0.02589 -0.00001 0.00000 -0.00027 -0.00027 0.02563 D41 -0.00057 0.00000 0.00000 0.00007 0.00007 -0.00050 D42 -3.11481 -0.00001 0.00000 -0.00025 -0.00025 -3.11506 D43 0.00072 0.00000 0.00000 -0.00019 -0.00019 0.00054 D44 -3.13199 0.00000 0.00000 0.00011 0.00011 -3.13187 D45 3.11582 0.00000 0.00000 -0.00018 -0.00018 3.11564 D46 -0.01689 0.00000 0.00000 0.00011 0.00012 -0.01677 D47 -0.00120 0.00000 0.00000 0.00020 0.00020 -0.00100 D48 3.14030 0.00001 0.00000 0.00027 0.00027 3.14057 D49 3.13175 0.00000 0.00000 -0.00009 -0.00009 3.13166 D50 -0.00994 0.00000 0.00000 -0.00001 -0.00002 -0.00995 D51 0.00080 0.00000 0.00000 -0.00008 -0.00008 0.00072 D52 3.13294 0.00000 0.00000 0.00011 0.00011 3.13305 D53 -3.14069 0.00000 0.00000 -0.00015 -0.00016 -3.14085 D54 -0.00856 0.00000 0.00000 0.00004 0.00004 -0.00852 D55 -3.13775 0.00002 0.00000 0.00236 0.00235 -3.13539 D56 0.00357 -0.00001 -0.00001 -0.00208 -0.00209 0.00148 D57 0.00375 0.00002 0.00000 0.00243 0.00243 0.00618 D58 -3.13812 -0.00001 0.00000 -0.00201 -0.00201 -3.14013 D59 0.00008 0.00000 0.00000 -0.00005 -0.00006 0.00003 D60 3.11423 0.00001 0.00000 0.00026 0.00027 3.11450 D61 -3.13217 -0.00001 0.00000 -0.00024 -0.00025 -3.13242 D62 -0.01802 0.00000 0.00000 0.00007 0.00007 -0.01794 D63 -3.14119 -0.00002 0.00000 -0.00254 -0.00254 3.13946 D64 -1.03753 -0.00002 0.00000 -0.00248 -0.00248 -1.04002 D65 1.03917 -0.00001 0.00000 -0.00231 -0.00231 1.03686 D66 0.00069 0.00001 0.00000 0.00191 0.00191 0.00260 D67 2.10434 0.00001 0.00000 0.00197 0.00197 2.10631 D68 -2.10215 0.00002 0.00000 0.00214 0.00215 -2.10000 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.006895 0.001800 NO RMS Displacement 0.001448 0.001200 NO Predicted change in Energy=-7.939276D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000254 -0.004447 0.000087 2 6 0 0.000862 0.000371 1.504692 3 6 0 1.201804 -0.000727 2.212697 4 6 0 1.216759 -0.006510 3.597161 5 6 0 0.025222 -0.016527 4.324908 6 6 0 -1.176008 -0.015493 3.618831 7 6 0 -1.185131 -0.004235 2.231228 8 1 0 -2.132711 0.009431 1.704549 9 1 0 -2.114605 0.005441 4.160219 10 6 0 0.038939 -0.026251 5.805410 11 6 0 0.970974 0.735467 6.517715 12 6 0 0.985302 0.725922 7.899712 13 6 0 0.067987 -0.046503 8.611201 14 6 0 -0.863341 -0.807030 7.908338 15 6 0 -0.877179 -0.796581 6.522277 16 1 0 -1.589972 -1.411765 5.986738 17 1 0 -1.580925 -1.421187 8.437892 18 6 0 0.121788 -0.026797 10.107053 19 6 0 -0.868127 -0.871061 10.875596 20 1 0 -0.686535 -0.739561 11.938870 21 1 0 -1.891049 -0.574238 10.635946 22 1 0 -0.758107 -1.924224 10.609689 23 8 0 0.942746 0.646274 10.684532 24 1 0 1.698634 1.320421 8.456447 25 1 0 1.672837 1.358130 5.976022 26 1 0 2.164179 -0.028731 4.122873 27 1 0 2.139939 -0.003205 1.668162 28 1 0 -1.005882 0.132761 -0.394829 29 1 0 0.633557 0.791968 -0.394184 30 1 0 0.386692 -0.950786 -0.384460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504613 0.000000 3 C 2.517813 1.394107 0.000000 4 C 3.797213 2.420099 1.384557 0.000000 5 C 4.324910 2.820372 2.417857 1.396237 0.000000 6 C 3.805130 2.419681 2.762502 2.392882 1.393377 7 C 2.526485 1.390847 2.387010 2.763124 2.418388 8 H 2.730370 2.142933 3.373027 3.847231 3.394648 9 H 4.666843 3.395152 3.845966 3.378634 2.146267 10 C 5.805493 4.300970 3.776307 2.502802 1.480598 11 C 6.630931 5.158671 4.373608 3.023339 2.503666 12 C 7.994238 6.510901 5.737337 4.370581 3.775210 13 C 8.611483 7.106981 6.498345 5.144111 4.286611 14 C 7.995646 6.511945 6.111896 4.853236 3.775633 15 C 6.628448 5.155798 4.850571 3.683083 2.500248 16 H 6.352114 4.961212 4.901880 3.944941 2.705035 17 H 8.700795 7.252045 6.965224 5.767238 4.633510 18 C 10.107721 8.603254 7.967934 6.601369 5.782960 19 C 10.944488 9.451370 8.949186 7.620356 6.666320 20 H 11.981094 10.482943 9.935298 8.587433 7.681263 21 H 10.817726 9.342875 8.991428 7.715263 6.619089 22 H 10.808529 9.337081 8.834623 7.533477 6.614483 23 O 10.745655 9.250612 8.500454 7.122644 6.459565 24 H 8.726386 7.276803 6.401304 5.060200 4.653747 25 H 6.353421 4.963044 4.028770 2.780150 2.707489 26 H 4.656235 3.396419 2.139094 1.083730 2.148512 27 H 2.713067 2.145317 1.084722 2.138529 3.395659 28 H 1.089539 2.153890 3.419195 4.571161 4.833361 29 H 1.091238 2.152361 2.783361 4.111998 4.826341 30 H 1.092139 2.149990 2.883096 4.175401 4.814732 6 7 8 9 10 6 C 0.000000 7 C 1.387678 0.000000 8 H 2.140182 1.084198 0.000000 9 H 1.083746 2.141267 2.455740 0.000000 10 C 2.501468 3.778044 4.640518 2.710242 0.000000 11 C 3.684698 4.854886 5.772916 3.951142 1.398671 12 C 4.852515 6.113560 6.972475 4.910430 2.418154 13 C 5.145118 6.502011 7.249003 4.957584 2.806014 14 C 4.373118 5.742613 6.384740 4.034124 2.417856 15 C 3.021489 4.374443 5.043463 2.784560 1.395198 16 H 2.779915 4.030992 4.544393 2.370629 2.146131 17 H 5.036198 6.378644 6.905726 4.540767 3.391131 18 C 6.616754 7.983556 8.699779 6.353528 4.302440 19 C 7.313511 8.693503 9.299600 6.886091 5.219507 20 H 8.365818 9.748211 10.363095 7.943665 6.217270 21 H 7.075549 8.453550 8.953710 6.505463 5.230604 22 H 7.258787 8.606237 9.215752 6.867267 5.226727 23 O 7.406159 8.741246 9.513365 7.233583 5.007493 24 H 5.783664 6.987430 7.873121 5.893007 3.405306 25 H 3.944503 4.903825 5.877642 4.412666 2.148311 26 H 3.378029 3.846661 4.930823 4.279083 2.710642 27 H 3.847176 3.372408 4.272824 4.930676 4.640210 28 H 4.019998 2.635730 2.385863 4.689770 6.289667 29 H 4.475579 3.291558 3.559394 5.377138 6.281562 30 H 4.398083 3.195060 3.410772 5.274937 6.268189 11 12 13 14 15 11 C 0.000000 12 C 1.382104 0.000000 13 C 2.410299 1.394390 0.000000 14 C 2.770891 2.401561 1.392763 0.000000 15 C 2.400596 2.772035 2.412376 1.386169 0.000000 16 H 3.383930 3.855024 3.391249 2.141551 1.083201 17 H 3.853625 3.388987 2.153764 1.082840 2.134238 18 C 3.766365 2.486885 1.496949 2.532507 3.800148 19 C 4.995433 3.852459 2.585284 2.967953 4.353966 20 H 5.857641 4.610583 3.481812 4.034973 5.420247 21 H 5.183274 4.177414 2.866342 2.924077 4.242599 22 H 5.177637 4.172136 2.863952 2.925149 4.241780 23 O 4.167867 2.786284 2.354538 3.616808 4.766375 24 H 2.151823 1.082694 2.133410 3.374935 3.854547 25 H 1.083398 2.138451 3.390089 3.854083 3.382862 26 H 2.782625 4.027873 4.953728 4.909314 3.949252 27 H 5.042844 6.379422 7.245733 6.971773 5.770171 28 H 7.214879 8.550794 9.071599 8.357398 6.980444 29 H 6.920361 8.301614 9.062001 8.586581 7.255567 30 H 7.129155 8.473322 9.046613 8.387714 7.023116 16 17 18 19 20 16 H 0.000000 17 H 2.451189 0.000000 18 C 4.671750 2.762182 0.000000 19 C 4.971353 2.598677 1.511083 0.000000 20 H 6.057717 3.677144 2.125317 1.086655 0.000000 21 H 4.733628 2.375908 2.151960 1.091745 1.782077 22 H 4.725070 2.376295 2.151067 1.091771 1.781929 23 O 5.720092 3.961149 1.208503 2.370247 2.479609 24 H 4.937533 4.274607 2.650648 4.152485 4.696789 25 H 4.279994 4.936838 4.624844 5.952446 6.747036 26 H 4.413663 5.880827 6.323114 7.450078 8.349949 27 H 5.877616 7.853964 8.676887 9.725146 10.677950 28 H 6.591747 8.986790 10.563457 11.315880 12.368632 29 H 7.107509 9.370569 10.545533 11.490373 12.497698 30 H 6.686693 9.051337 10.535453 11.330039 12.371778 21 22 23 24 25 21 H 0.000000 22 H 1.762586 0.000000 23 O 3.085840 3.083175 0.000000 24 H 4.607143 4.604318 2.447489 0.000000 25 H 6.176586 6.176908 4.817659 2.480846 0.000000 26 H 7.691721 7.362841 6.708420 4.562544 2.366212 27 H 9.848659 9.593742 9.118664 6.930191 4.541924 28 H 11.088795 11.197857 11.261133 9.331133 7.018890 29 H 11.397540 11.419267 11.083988 8.930136 6.479211 30 H 11.259629 11.096371 11.197428 9.221779 6.887742 26 27 28 29 30 26 H 0.000000 27 H 2.454963 0.000000 28 H 5.521323 3.764388 0.000000 29 H 4.839438 2.674838 1.767008 0.000000 30 H 4.932109 2.860951 1.764496 1.760179 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.789305 0.049255 0.028694 2 6 0 -4.284955 0.034421 0.004802 3 6 0 -3.579371 -1.063112 0.495827 4 6 0 -2.195014 -1.085606 0.489119 5 6 0 -1.464865 -0.003719 -0.006746 6 6 0 -2.168520 1.094087 -0.497857 7 6 0 -3.556111 1.109026 -0.493663 8 1 0 -4.081080 1.969433 -0.893155 9 1 0 -1.625678 1.934587 -0.914254 10 6 0 0.015583 -0.024232 -0.011646 11 6 0 0.714293 -1.194344 -0.326167 12 6 0 2.096242 -1.214684 -0.329682 13 6 0 2.821291 -0.065125 -0.018007 14 6 0 2.132003 1.103773 0.295601 15 6 0 0.745974 1.123324 0.298551 16 1 0 0.221332 2.031686 0.568652 17 1 0 2.672320 2.007375 0.548786 18 6 0 4.316557 -0.134452 -0.033205 19 6 0 5.099898 1.110532 0.312864 20 1 0 6.160672 0.882040 0.254817 21 1 0 4.857728 1.919408 -0.379220 22 1 0 4.849961 1.450445 1.319816 23 8 0 4.882035 -1.165594 -0.311526 24 1 0 2.642395 -2.115111 -0.581028 25 1 0 0.161739 -2.087086 -0.593464 26 1 0 -1.670880 -1.942301 0.896337 27 1 0 -4.125641 -1.910839 0.895289 28 1 0 -6.184307 0.910483 -0.509222 29 1 0 -6.196986 -0.854567 -0.427050 30 1 0 -6.160048 0.094336 1.054991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2386567 0.2035662 0.1904339 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.3864830393 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.02D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.41D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-13362/124593/Gau-24281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000006 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -655.174577899 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029720 0.000014103 -0.000031019 2 6 0.000033496 0.000017582 0.000029237 3 6 -0.000032293 0.000026335 0.000025430 4 6 0.000070500 -0.000007678 -0.000042161 5 6 -0.000107640 0.000009754 -0.000008205 6 6 0.000053942 -0.000011513 0.000040092 7 6 -0.000020332 -0.000034013 -0.000032104 8 1 0.000001490 0.000005486 0.000007423 9 1 -0.000008665 0.000000939 0.000003881 10 6 0.000018610 -0.000001149 0.000004118 11 6 0.000003474 -0.000006125 0.000012786 12 6 0.000003440 0.000016769 -0.000027214 13 6 -0.000090765 0.000093797 0.000012240 14 6 -0.000008031 0.000011520 0.000007499 15 6 0.000002003 -0.000010623 0.000003777 16 1 0.000002778 0.000002144 -0.000001919 17 1 -0.000000067 0.000004575 0.000002483 18 6 0.000299257 -0.000379939 -0.000037152 19 6 -0.000117821 0.000114252 0.000013817 20 1 0.000006986 0.000003443 -0.000000438 21 1 -0.000020808 -0.000015136 0.000013760 22 1 0.000033939 0.000016124 -0.000017166 23 8 -0.000090549 0.000141574 0.000015272 24 1 0.000004801 0.000002397 0.000010331 25 1 -0.000001894 -0.000000570 -0.000002148 26 1 -0.000011334 0.000001021 0.000004300 27 1 0.000000787 0.000005877 -0.000003200 28 1 -0.000035190 0.000025489 0.000007890 29 1 0.000045922 0.000000686 -0.000003462 30 1 -0.000006315 -0.000047122 -0.000008151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379939 RMS 0.000062554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075553 RMS 0.000021831 Search for a local minimum. Step number 3 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.11D-07 DEPred=-7.94D-07 R= 5.18D-01 Trust test= 5.18D-01 RLast= 1.15D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00308 0.00625 0.00806 0.01021 0.01571 Eigenvalues --- 0.01728 0.01802 0.01818 0.02095 0.02144 Eigenvalues --- 0.02176 0.02194 0.02201 0.02206 0.02210 Eigenvalues --- 0.02221 0.02226 0.02231 0.02237 0.02242 Eigenvalues --- 0.02245 0.02264 0.03060 0.07042 0.07200 Eigenvalues --- 0.07320 0.07437 0.14429 0.15993 0.15994 Eigenvalues --- 0.15995 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16618 0.21245 0.22001 0.22912 0.22963 Eigenvalues --- 0.23905 0.24009 0.24216 0.25000 0.25000 Eigenvalues --- 0.25000 0.25001 0.25026 0.31297 0.32046 Eigenvalues --- 0.32602 0.33850 0.34004 0.34461 0.34498 Eigenvalues --- 0.34565 0.34778 0.35202 0.35403 0.35476 Eigenvalues --- 0.35514 0.35521 0.35565 0.35653 0.35680 Eigenvalues --- 0.35723 0.42454 0.42701 0.42806 0.42890 Eigenvalues --- 0.44863 0.46422 0.46610 0.46706 0.47251 Eigenvalues --- 0.47295 0.48036 0.48429 1.00611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.84998918D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67379 0.34541 -0.01920 Iteration 1 RMS(Cart)= 0.00254411 RMS(Int)= 0.00000986 Iteration 2 RMS(Cart)= 0.00001026 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84331 0.00003 0.00004 -0.00014 -0.00010 2.84320 R2 2.05893 0.00003 -0.00020 -0.00029 -0.00050 2.05843 R3 2.06214 0.00003 -0.00023 0.00007 -0.00016 2.06199 R4 2.06384 0.00004 -0.00023 0.00026 0.00004 2.06388 R5 2.63448 -0.00001 0.00003 -0.00031 -0.00027 2.63421 R6 2.62832 0.00001 0.00002 0.00000 0.00002 2.62834 R7 2.61643 -0.00002 0.00003 -0.00026 -0.00023 2.61620 R8 2.04983 0.00000 0.00001 0.00018 0.00018 2.05001 R9 2.63851 0.00005 -0.00006 0.00064 0.00059 2.63909 R10 2.04795 -0.00001 -0.00001 -0.00014 -0.00015 2.04780 R11 2.63310 -0.00005 0.00006 -0.00067 -0.00060 2.63250 R12 2.79792 0.00001 0.00003 -0.00018 -0.00015 2.79778 R13 2.62233 0.00002 -0.00004 0.00036 0.00031 2.62265 R14 2.04798 0.00001 -0.00003 0.00018 0.00016 2.04814 R15 2.04884 -0.00001 0.00002 -0.00017 -0.00014 2.04869 R16 2.64311 0.00000 0.00006 -0.00028 -0.00022 2.64289 R17 2.63654 0.00000 0.00005 -0.00023 -0.00017 2.63637 R18 2.61180 -0.00001 0.00000 -0.00001 -0.00001 2.61179 R19 2.04733 0.00000 0.00002 -0.00003 -0.00001 2.04732 R20 2.63502 0.00001 0.00001 0.00003 0.00005 2.63506 R21 2.04599 0.00001 -0.00007 0.00008 0.00000 2.04600 R22 2.63194 -0.00001 0.00004 -0.00012 -0.00009 2.63186 R23 2.82882 -0.00001 0.00005 -0.00034 -0.00029 2.82853 R24 2.61948 0.00000 0.00000 -0.00001 -0.00001 2.61947 R25 2.04627 0.00000 0.00003 -0.00006 -0.00004 2.04624 R26 2.04695 0.00000 0.00003 -0.00004 -0.00002 2.04693 R27 2.85553 0.00001 0.00003 -0.00005 -0.00002 2.85551 R28 2.28374 0.00002 -0.00001 0.00017 0.00016 2.28390 R29 2.05348 0.00000 -0.00001 0.00004 0.00004 2.05352 R30 2.06310 0.00002 -0.00001 -0.00020 -0.00021 2.06289 R31 2.06315 -0.00001 -0.00002 -0.00005 -0.00007 2.06308 A1 1.94167 -0.00002 0.00014 -0.00060 -0.00046 1.94121 A2 1.93771 0.00000 0.00009 -0.00027 -0.00018 1.93752 A3 1.93343 -0.00001 0.00022 -0.00144 -0.00122 1.93221 A4 1.88921 0.00002 -0.00021 0.00123 0.00102 1.89022 A5 1.88415 0.00001 -0.00020 0.00119 0.00099 1.88514 A6 1.87531 0.00000 -0.00007 0.00001 -0.00005 1.87526 A7 2.10389 0.00002 -0.00009 0.00077 0.00067 2.10456 A8 2.12000 -0.00002 0.00010 -0.00084 -0.00074 2.11926 A9 2.05926 0.00000 -0.00001 0.00008 0.00007 2.05933 A10 2.11429 0.00001 -0.00008 0.00063 0.00055 2.11484 A11 2.08298 0.00000 0.00001 -0.00006 -0.00005 2.08293 A12 2.08589 0.00000 0.00007 -0.00057 -0.00050 2.08539 A13 2.10831 -0.00001 0.00010 -0.00075 -0.00066 2.10765 A14 2.08816 0.00001 -0.00013 0.00095 0.00083 2.08899 A15 2.08640 -0.00001 0.00002 -0.00018 -0.00016 2.08625 A16 2.06188 0.00000 -0.00003 0.00022 0.00019 2.06207 A17 2.10985 -0.00002 0.00013 -0.00088 -0.00076 2.10910 A18 2.11145 0.00002 -0.00010 0.00067 0.00057 2.11202 A19 2.10876 0.00000 -0.00004 0.00037 0.00033 2.10908 A20 2.08692 0.00000 0.00000 -0.00006 -0.00006 2.08686 A21 2.08711 0.00000 0.00004 -0.00031 -0.00027 2.08684 A22 2.11386 0.00000 0.00007 -0.00054 -0.00047 2.11339 A23 2.08457 0.00000 -0.00002 0.00017 0.00016 2.08473 A24 2.08472 0.00000 -0.00005 0.00036 0.00031 2.08503 A25 2.10812 0.00000 0.00000 -0.00001 -0.00001 2.10811 A26 2.10752 -0.00001 -0.00001 0.00002 0.00001 2.10752 A27 2.06755 0.00000 0.00001 -0.00001 0.00000 2.06755 A28 2.10875 0.00000 -0.00004 0.00019 0.00015 2.10890 A29 2.08296 0.00000 0.00007 -0.00037 -0.00030 2.08266 A30 2.09117 0.00000 -0.00003 0.00018 0.00015 2.09132 A31 2.10275 0.00000 0.00003 -0.00022 -0.00019 2.10256 A32 2.11439 0.00001 -0.00007 0.00058 0.00050 2.11489 A33 2.06602 -0.00001 0.00004 -0.00036 -0.00032 2.06570 A34 2.07704 0.00000 0.00000 0.00006 0.00006 2.07710 A35 2.07024 0.00000 0.00002 -0.00015 -0.00013 2.07012 A36 2.13590 -0.00001 -0.00002 0.00009 0.00007 2.13597 A37 2.10270 0.00000 0.00000 -0.00001 -0.00001 2.10269 A38 2.10139 0.00000 0.00001 -0.00002 -0.00001 2.10138 A39 2.07906 0.00000 -0.00001 0.00003 0.00002 2.07908 A40 2.10758 0.00000 0.00000 0.00000 -0.00001 2.10757 A41 2.08475 0.00000 0.00004 -0.00024 -0.00019 2.08456 A42 2.09053 0.00000 -0.00004 0.00026 0.00021 2.09075 A43 2.06841 0.00000 -0.00003 0.00018 0.00015 2.06856 A44 2.10510 0.00000 -0.00001 0.00003 0.00003 2.10513 A45 2.10966 0.00000 0.00004 -0.00021 -0.00016 2.10950 A46 1.89713 -0.00001 0.00005 -0.00036 -0.00030 1.89683 A47 1.92864 0.00005 0.00004 -0.00002 0.00002 1.92866 A48 1.92737 -0.00006 0.00005 -0.00062 -0.00057 1.92680 A49 1.91608 -0.00001 -0.00006 0.00042 0.00036 1.91644 A50 1.91581 0.00002 0.00001 -0.00005 -0.00005 1.91576 A51 1.87887 0.00001 -0.00010 0.00065 0.00055 1.87942 D1 -3.00761 0.00002 -0.00109 0.00960 0.00851 -2.99909 D2 0.14263 0.00002 -0.00104 0.00971 0.00867 0.15131 D3 -0.90244 0.00003 -0.00120 0.01057 0.00936 -0.89308 D4 2.24780 0.00003 -0.00115 0.01068 0.00952 2.25732 D5 1.17971 0.00002 -0.00108 0.00946 0.00838 1.18809 D6 -1.95324 0.00003 -0.00103 0.00958 0.00854 -1.94469 D7 -3.13301 0.00000 -0.00005 0.00070 0.00066 -3.13235 D8 0.00201 0.00001 -0.00005 0.00055 0.00050 0.00251 D9 0.00024 0.00000 -0.00010 0.00059 0.00049 0.00073 D10 3.13525 0.00000 -0.00010 0.00044 0.00034 3.13559 D11 3.12833 -0.00001 -0.00004 -0.00025 -0.00030 3.12804 D12 -0.02212 -0.00001 0.00008 -0.00083 -0.00075 -0.02287 D13 -0.00483 0.00000 0.00001 -0.00015 -0.00014 -0.00497 D14 3.12790 0.00000 0.00013 -0.00072 -0.00059 3.12731 D15 0.00426 0.00000 0.00007 -0.00040 -0.00033 0.00393 D16 3.11877 0.00000 -0.00009 0.00049 0.00040 3.11918 D17 -3.13074 0.00000 0.00007 -0.00025 -0.00018 -3.13092 D18 -0.01623 0.00000 -0.00009 0.00064 0.00055 -0.01567 D19 -0.00409 0.00000 0.00005 -0.00024 -0.00019 -0.00428 D20 3.13882 0.00000 -0.00009 0.00032 0.00024 3.13905 D21 -3.11863 0.00000 0.00021 -0.00114 -0.00094 -3.11957 D22 0.02428 0.00000 0.00007 -0.00058 -0.00051 0.02376 D23 -0.00047 0.00000 -0.00014 0.00068 0.00054 0.00007 D24 -3.11127 0.00000 -0.00011 0.00073 0.00062 -3.11065 D25 3.13980 0.00000 0.00000 0.00012 0.00011 3.13992 D26 0.02901 0.00000 0.00003 0.00016 0.00019 0.02920 D27 0.68729 0.00000 0.00003 0.00034 0.00037 0.68766 D28 -2.45338 0.00000 0.00005 0.00033 0.00037 -2.45301 D29 -2.45295 0.00000 -0.00011 0.00092 0.00081 -2.45214 D30 0.68956 0.00000 -0.00009 0.00090 0.00081 0.69038 D31 0.00501 0.00000 0.00011 -0.00049 -0.00038 0.00462 D32 -3.12772 0.00000 -0.00001 0.00008 0.00007 -3.12765 D33 3.11580 0.00000 0.00008 -0.00054 -0.00046 3.11534 D34 -0.01693 0.00000 -0.00004 0.00004 0.00000 -0.01693 D35 -3.14047 0.00000 0.00000 0.00014 0.00014 -3.14033 D36 0.02749 0.00000 0.00000 0.00013 0.00013 0.02762 D37 0.00022 0.00000 -0.00002 0.00015 0.00014 0.00036 D38 -3.11501 0.00000 -0.00001 0.00014 0.00013 -3.11488 D39 3.14019 0.00000 -0.00004 0.00011 0.00007 3.14026 D40 0.02563 0.00000 0.00009 -0.00057 -0.00049 0.02514 D41 -0.00050 0.00000 -0.00003 0.00010 0.00007 -0.00043 D42 -3.11506 0.00000 0.00010 -0.00059 -0.00049 -3.11555 D43 0.00054 0.00000 0.00007 -0.00031 -0.00024 0.00030 D44 -3.13187 0.00000 -0.00006 0.00016 0.00010 -3.13178 D45 3.11564 0.00000 0.00007 -0.00030 -0.00024 3.11540 D46 -0.01677 0.00000 -0.00006 0.00016 0.00010 -0.01667 D47 -0.00100 -0.00001 -0.00008 0.00021 0.00013 -0.00087 D48 3.14057 -0.00001 -0.00011 0.00029 0.00018 3.14075 D49 3.13166 0.00000 0.00005 -0.00024 -0.00019 3.13146 D50 -0.00995 0.00000 0.00002 -0.00016 -0.00015 -0.01010 D51 0.00072 0.00001 0.00003 0.00005 0.00008 0.00080 D52 3.13305 0.00000 -0.00005 0.00035 0.00030 3.13335 D53 -3.14085 0.00001 0.00006 -0.00004 0.00003 -3.14082 D54 -0.00852 0.00001 -0.00001 0.00027 0.00026 -0.00827 D55 -3.13539 -0.00006 -0.00075 -0.00058 -0.00132 -3.13671 D56 0.00148 0.00007 0.00072 0.00231 0.00303 0.00451 D57 0.00618 -0.00006 -0.00078 -0.00049 -0.00127 0.00491 D58 -3.14013 0.00007 0.00068 0.00240 0.00308 -3.13705 D59 0.00003 0.00000 0.00002 -0.00020 -0.00018 -0.00015 D60 3.11450 0.00000 -0.00010 0.00048 0.00038 3.11488 D61 -3.13242 0.00000 0.00010 -0.00050 -0.00040 -3.13282 D62 -0.01794 0.00000 -0.00003 0.00018 0.00015 -0.01779 D63 3.13946 0.00006 0.00083 0.00094 0.00177 3.14123 D64 -1.04002 0.00007 0.00082 0.00121 0.00203 -1.03798 D65 1.03686 0.00008 0.00076 0.00161 0.00237 1.03923 D66 0.00260 -0.00008 -0.00064 -0.00196 -0.00259 0.00000 D67 2.10631 -0.00006 -0.00065 -0.00169 -0.00233 2.10398 D68 -2.10000 -0.00006 -0.00071 -0.00129 -0.00200 -2.10200 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.015711 0.001800 NO RMS Displacement 0.002544 0.001200 NO Predicted change in Energy=-1.571727D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000185 -0.004400 0.000221 2 6 0 0.001141 0.000746 1.504771 3 6 0 1.201646 0.000041 2.213232 4 6 0 1.216752 -0.006211 3.597571 5 6 0 0.024553 -0.016719 4.324826 6 6 0 -1.176148 -0.015450 3.618481 7 6 0 -1.185229 -0.004136 2.230712 8 1 0 -2.132559 0.009778 1.703746 9 1 0 -2.114975 0.005701 4.159629 10 6 0 0.038584 -0.026646 5.805247 11 6 0 0.970160 0.735565 6.517399 12 6 0 0.985057 0.725849 7.899383 13 6 0 0.068322 -0.047256 8.610930 14 6 0 -0.862684 -0.808226 7.908209 15 6 0 -0.876782 -0.797665 6.522157 16 1 0 -1.589469 -1.412854 5.986506 17 1 0 -1.579943 -1.422650 8.437855 18 6 0 0.122496 -0.027599 10.106616 19 6 0 -0.867724 -0.871101 10.875583 20 1 0 -0.686582 -0.738022 11.938757 21 1 0 -1.890465 -0.575013 10.634752 22 1 0 -0.756457 -1.924462 10.611127 23 8 0 0.941207 0.648412 10.684026 24 1 0 1.697887 1.320710 8.456378 25 1 0 1.671259 1.358787 5.975366 26 1 0 2.163743 -0.027720 4.123922 27 1 0 2.140078 -0.001894 1.669017 28 1 0 -1.004794 0.141075 -0.393959 29 1 0 0.640678 0.786088 -0.394137 30 1 0 0.378970 -0.954404 -0.382952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504559 0.000000 3 C 2.518123 1.393962 0.000000 4 C 3.797494 2.420242 1.384436 0.000000 5 C 4.324692 2.820207 2.417573 1.396549 0.000000 6 C 3.804693 2.419513 2.762041 2.393010 1.393058 7 C 2.525925 1.390859 2.386943 2.763661 2.418480 8 H 2.729614 2.142976 3.372920 3.847689 3.394687 9 H 4.666334 3.395032 3.845578 3.378825 2.146014 10 C 5.805196 4.300727 3.775712 2.502466 1.480521 11 C 6.630385 5.158042 4.372692 3.022653 2.503493 12 C 7.993747 6.510371 5.736377 4.369803 3.775106 13 C 8.611085 7.106639 6.497477 5.143379 4.286436 14 C 7.995433 6.511885 6.111262 4.852719 3.775487 15 C 6.628272 5.155810 4.850055 3.682729 2.500109 16 H 6.351878 4.961275 4.901448 3.944684 2.704707 17 H 8.700684 7.252140 6.964713 5.766815 4.633363 18 C 10.107162 8.602748 7.966859 6.600418 5.782629 19 C 10.944311 9.451305 8.948604 7.619878 6.666224 20 H 11.980755 10.482691 9.934585 8.586828 7.681011 21 H 10.816349 9.341640 8.989652 7.713641 6.617715 22 H 10.809740 9.338421 8.835300 7.534137 6.615666 23 O 10.745017 9.249969 8.499563 7.121960 6.459263 24 H 8.726093 7.276407 6.400570 5.059666 4.653868 25 H 6.352410 4.961833 4.027453 2.779155 2.707016 26 H 4.656870 3.396706 2.139425 1.083651 2.148631 27 H 2.713675 2.145236 1.084817 2.138193 3.395436 28 H 1.089276 2.153316 3.418436 4.570478 4.832327 29 H 1.091156 2.152120 2.780454 4.110149 4.826253 30 H 1.092158 2.149085 2.885816 4.176782 4.813319 6 7 8 9 10 6 C 0.000000 7 C 1.387845 0.000000 8 H 2.140460 1.084122 0.000000 9 H 1.083828 2.141318 2.455949 0.000000 10 C 2.501529 3.778297 4.640852 2.710521 0.000000 11 C 3.684344 4.854745 5.772771 3.950929 1.398556 12 C 4.852468 6.113661 6.972675 4.910659 2.418152 13 C 5.145315 6.502341 7.249574 4.958193 2.805916 14 C 4.373616 5.743219 6.385693 4.035166 2.417767 15 C 3.022055 4.375081 5.044406 2.785689 1.395108 16 H 2.780488 4.031611 4.545422 2.371905 2.145923 17 H 5.036827 6.379389 6.906914 4.541989 3.391029 18 C 6.616836 7.983768 8.700281 6.354057 4.302187 19 C 7.313877 8.694035 9.300450 6.886833 5.219464 20 H 8.365929 9.748506 10.363663 7.944071 6.217062 21 H 7.074703 8.452878 8.953405 6.504987 5.229345 22 H 7.260686 8.608302 9.218264 6.869711 5.227837 23 O 7.405797 8.741057 9.513219 7.233332 5.007286 24 H 5.783654 6.987596 7.873303 5.893151 3.405459 25 H 3.943496 4.903011 5.876699 4.411724 2.148020 26 H 3.377943 3.847131 4.931214 4.278998 2.709827 27 H 3.846811 3.372414 4.272794 4.930383 4.639536 28 H 4.019146 2.634870 2.385258 4.688922 6.288634 29 H 4.477100 3.293664 3.562950 5.379536 6.281355 30 H 4.394485 3.190763 3.404664 5.270352 6.266611 11 12 13 14 15 11 C 0.000000 12 C 1.382098 0.000000 13 C 2.410186 1.394415 0.000000 14 C 2.770733 2.401585 1.392718 0.000000 15 C 2.400420 2.772055 2.412324 1.386163 0.000000 16 H 3.383675 3.855040 3.391273 2.141666 1.083191 17 H 3.853449 3.388985 2.153703 1.082821 2.134230 18 C 3.766090 2.486679 1.496796 2.532381 3.799987 19 C 4.995295 3.852378 2.585257 2.968045 4.354055 20 H 5.857250 4.610188 3.481590 4.035004 5.420266 21 H 5.182026 4.176495 2.865524 2.923142 4.241528 22 H 5.178375 4.172598 2.864428 2.926267 4.243091 23 O 4.167640 2.786065 2.354487 3.616763 4.766275 24 H 2.152121 1.082696 2.133237 3.374816 3.854561 25 H 1.083395 2.138534 3.390069 3.853919 3.382570 26 H 2.781362 4.026322 4.952213 4.908083 3.948309 27 H 5.041761 6.378177 7.244611 6.970959 5.769547 28 H 7.212539 8.548741 9.070560 8.357473 6.980708 29 H 6.919569 8.300885 9.061638 8.586668 7.255762 30 H 7.128839 8.472760 9.044851 8.384893 7.020115 16 17 18 19 20 16 H 0.000000 17 H 2.451388 0.000000 18 C 4.671730 2.762105 0.000000 19 C 4.971669 2.598842 1.511073 0.000000 20 H 6.058044 3.677380 2.125099 1.086674 0.000000 21 H 4.732734 2.375135 2.151883 1.091634 1.782227 22 H 4.726815 2.377616 2.150622 1.091735 1.781887 23 O 5.720126 3.961158 1.208586 2.370199 2.479162 24 H 4.937545 4.274404 2.650109 4.151981 4.695852 25 H 4.279540 4.936654 4.624712 5.952392 6.746707 26 H 4.412983 5.879714 6.321338 7.448894 8.348684 27 H 5.877163 7.853297 8.675504 9.724364 10.677052 28 H 6.592941 8.987601 10.562258 11.315735 12.368102 29 H 7.107848 9.370900 10.544971 11.490350 12.497391 30 H 6.682434 9.047831 10.533555 11.327657 12.369589 21 22 23 24 25 21 H 0.000000 22 H 1.762822 0.000000 23 O 3.085054 3.083351 0.000000 24 H 4.606012 4.604116 2.446828 0.000000 25 H 6.175382 6.177687 4.817582 2.481448 0.000000 26 H 7.689411 7.362678 6.707214 4.561301 2.364907 27 H 9.846733 9.594140 9.117598 6.929148 4.540472 28 H 11.087365 11.200001 11.259043 9.328692 7.015153 29 H 11.397178 11.419934 11.083094 8.929453 6.477703 30 H 11.255402 11.095044 11.196568 9.222226 6.888328 26 27 28 29 30 26 H 0.000000 27 H 2.455155 0.000000 28 H 5.520812 3.763845 0.000000 29 H 4.836824 2.669404 1.767376 0.000000 30 H 4.935187 2.866941 1.764936 1.760094 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.789070 0.049228 0.028715 2 6 0 -4.284781 0.033932 0.004659 3 6 0 -3.578738 -1.063106 0.495719 4 6 0 -2.194498 -1.085542 0.489495 5 6 0 -1.464841 -0.003112 -0.006784 6 6 0 -2.168776 1.093853 -0.498468 7 6 0 -3.556536 1.108731 -0.494293 8 1 0 -4.081802 1.968593 -0.894359 9 1 0 -1.626185 1.934250 -0.915613 10 6 0 0.015528 -0.023826 -0.011379 11 6 0 0.714075 -1.193893 -0.325915 12 6 0 2.096013 -1.214678 -0.329046 13 6 0 2.821133 -0.065195 -0.017140 14 6 0 2.131995 1.103760 0.296382 15 6 0 0.745975 1.123500 0.299131 16 1 0 0.221222 2.031915 0.568799 17 1 0 2.672410 2.007314 0.549449 18 6 0 4.316232 -0.134845 -0.032121 19 6 0 5.099989 1.110282 0.312442 20 1 0 6.160639 0.881513 0.252883 21 1 0 4.856639 1.918936 -0.379314 22 1 0 4.851517 1.449674 1.319895 23 8 0 4.881598 -1.165315 -0.313500 24 1 0 2.642420 -2.114936 -0.580456 25 1 0 0.161171 -2.086315 -0.593546 26 1 0 -1.669729 -1.941930 0.896334 27 1 0 -4.124691 -1.911117 0.895271 28 1 0 -6.183473 0.905667 -0.516701 29 1 0 -6.196765 -0.858910 -0.418154 30 1 0 -6.158354 0.103334 1.055122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2387843 0.2035821 0.1904546 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.4214305510 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.02D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.41D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-13362/124593/Gau-24281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000099 -0.000011 -0.000006 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -655.174579037 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271348 -0.000093967 0.000174757 2 6 -0.000248999 0.000079969 0.000045668 3 6 0.000323590 -0.000009097 -0.000058710 4 6 -0.000346169 0.000025727 0.000045194 5 6 0.000354375 0.000048435 -0.000013721 6 6 -0.000268727 -0.000045412 -0.000090999 7 6 0.000172354 -0.000009525 0.000165394 8 1 -0.000042525 0.000000979 0.000005185 9 1 0.000032464 -0.000013443 -0.000005218 10 6 -0.000075119 -0.000024598 0.000006045 11 6 0.000109693 0.000075691 0.000033030 12 6 -0.000055017 -0.000009288 -0.000016031 13 6 0.000058622 -0.000015362 -0.000036218 14 6 -0.000026370 -0.000019258 -0.000000875 15 6 -0.000072481 -0.000006105 0.000013830 16 1 -0.000004451 -0.000022192 0.000013986 17 1 0.000001271 -0.000018144 0.000010256 18 6 -0.000010947 0.000153246 0.000111023 19 6 0.000145851 -0.000020986 0.000014337 20 1 -0.000027377 -0.000002119 -0.000008963 21 1 -0.000061473 -0.000007363 -0.000002200 22 1 -0.000045507 -0.000037992 -0.000000159 23 8 -0.000015087 -0.000073781 -0.000049122 24 1 0.000023993 0.000010179 -0.000032682 25 1 0.000015403 0.000012264 0.000021018 26 1 0.000042890 -0.000027209 -0.000028628 27 1 -0.000057057 0.000012621 -0.000009280 28 1 -0.000139292 0.000030232 -0.000124579 29 1 0.000019697 0.000044538 -0.000058166 30 1 -0.000074956 -0.000038040 -0.000124173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354375 RMS 0.000098547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174291 RMS 0.000047659 Search for a local minimum. Step number 4 out of a maximum of 160 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= -1.14D-06 DEPred=-1.57D-06 R= 7.24D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 5.0454D-01 6.9669D-02 Trust test= 7.24D-01 RLast= 2.32D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00163 0.00625 0.00808 0.01021 0.01578 Eigenvalues --- 0.01728 0.01817 0.01820 0.02142 0.02172 Eigenvalues --- 0.02178 0.02194 0.02205 0.02206 0.02221 Eigenvalues --- 0.02224 0.02230 0.02236 0.02240 0.02245 Eigenvalues --- 0.02263 0.02292 0.03430 0.07159 0.07315 Eigenvalues --- 0.07376 0.07519 0.15927 0.15993 0.15994 Eigenvalues --- 0.15995 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16486 Eigenvalues --- 0.17389 0.22000 0.22800 0.22963 0.23181 Eigenvalues --- 0.23990 0.24074 0.24928 0.24999 0.25000 Eigenvalues --- 0.25000 0.25001 0.27438 0.31310 0.32216 Eigenvalues --- 0.32862 0.33893 0.33959 0.34307 0.34466 Eigenvalues --- 0.34556 0.35185 0.35316 0.35454 0.35469 Eigenvalues --- 0.35508 0.35541 0.35640 0.35664 0.35699 Eigenvalues --- 0.37364 0.42643 0.42794 0.42883 0.43096 Eigenvalues --- 0.46056 0.46458 0.46634 0.47215 0.47289 Eigenvalues --- 0.48035 0.48409 0.51860 1.01036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.65248164D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81515 0.28616 -0.10138 0.00007 Iteration 1 RMS(Cart)= 0.00189438 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84320 0.00013 0.00001 0.00025 0.00025 2.84346 R2 2.05843 0.00017 0.00008 0.00005 0.00012 2.05856 R3 2.06199 0.00007 0.00003 0.00001 0.00005 2.06203 R4 2.06388 0.00005 0.00000 0.00010 0.00010 2.06398 R5 2.63421 0.00010 0.00004 0.00000 0.00004 2.63424 R6 2.62834 0.00002 0.00000 0.00004 0.00004 2.62838 R7 2.61620 0.00006 0.00003 -0.00004 -0.00001 2.61619 R8 2.05001 -0.00004 -0.00003 0.00002 -0.00001 2.05000 R9 2.63909 -0.00011 -0.00008 0.00017 0.00009 2.63919 R10 2.04780 0.00003 0.00002 -0.00004 -0.00002 2.04779 R11 2.63250 0.00013 0.00008 -0.00015 -0.00007 2.63243 R12 2.79778 0.00008 0.00002 0.00008 0.00010 2.79788 R13 2.62265 -0.00008 -0.00004 0.00006 0.00002 2.62267 R14 2.04814 -0.00003 -0.00002 0.00002 0.00000 2.04814 R15 2.04869 0.00003 0.00002 -0.00001 0.00001 2.04870 R16 2.64289 0.00011 0.00003 0.00006 0.00009 2.64298 R17 2.63637 0.00009 0.00002 0.00006 0.00008 2.63645 R18 2.61179 -0.00002 0.00000 -0.00004 -0.00003 2.61175 R19 2.04732 0.00001 0.00000 0.00001 0.00001 2.04733 R20 2.63506 0.00003 -0.00001 0.00007 0.00006 2.63513 R21 2.04600 0.00000 0.00000 0.00000 0.00000 2.04600 R22 2.63186 0.00003 0.00001 0.00000 0.00001 2.63186 R23 2.82853 0.00006 0.00004 -0.00002 0.00001 2.82855 R24 2.61947 0.00001 0.00000 0.00001 0.00001 2.61948 R25 2.04624 0.00002 0.00000 0.00001 0.00002 2.04625 R26 2.04693 0.00001 0.00000 0.00001 0.00001 2.04695 R27 2.85551 0.00004 0.00000 0.00008 0.00008 2.85560 R28 2.28390 -0.00008 -0.00002 0.00004 0.00001 2.28391 R29 2.05352 -0.00001 0.00000 -0.00001 -0.00001 2.05350 R30 2.06289 0.00006 0.00003 0.00000 0.00003 2.06292 R31 2.06308 0.00003 0.00001 0.00002 0.00003 2.06311 A1 1.94121 0.00004 0.00006 -0.00015 -0.00009 1.94112 A2 1.93752 0.00002 0.00002 0.00002 0.00004 1.93757 A3 1.93221 0.00015 0.00016 0.00004 0.00020 1.93241 A4 1.89022 -0.00006 -0.00013 0.00018 0.00004 1.89027 A5 1.88514 -0.00012 -0.00013 -0.00003 -0.00016 1.88498 A6 1.87526 -0.00004 0.00001 -0.00006 -0.00005 1.87520 A7 2.10456 -0.00009 -0.00009 0.00012 0.00003 2.10459 A8 2.11926 0.00012 0.00010 -0.00009 0.00000 2.11927 A9 2.05933 -0.00003 -0.00001 -0.00003 -0.00004 2.05929 A10 2.11484 -0.00010 -0.00007 0.00000 -0.00007 2.11477 A11 2.08293 0.00001 0.00001 -0.00003 -0.00002 2.08291 A12 2.08539 0.00008 0.00007 0.00003 0.00009 2.08549 A13 2.10765 0.00012 0.00009 0.00001 0.00009 2.10774 A14 2.08899 -0.00010 -0.00011 0.00007 -0.00004 2.08895 A15 2.08625 -0.00001 0.00002 -0.00008 -0.00005 2.08619 A16 2.06207 -0.00003 -0.00002 -0.00001 -0.00003 2.06203 A17 2.10910 0.00013 0.00010 -0.00004 0.00006 2.10916 A18 2.11202 -0.00010 -0.00008 0.00005 -0.00003 2.11199 A19 2.10908 -0.00005 -0.00004 -0.00001 -0.00005 2.10903 A20 2.08686 0.00001 0.00001 0.00001 0.00002 2.08687 A21 2.08684 0.00004 0.00004 -0.00001 0.00003 2.08686 A22 2.11339 0.00009 0.00006 0.00003 0.00010 2.11348 A23 2.08473 -0.00002 -0.00002 0.00005 0.00002 2.08475 A24 2.08503 -0.00007 -0.00004 -0.00008 -0.00012 2.08492 A25 2.10811 0.00002 0.00000 0.00003 0.00004 2.10814 A26 2.10752 -0.00002 0.00000 -0.00005 -0.00005 2.10747 A27 2.06755 0.00000 0.00000 0.00002 0.00002 2.06757 A28 2.10890 -0.00003 -0.00002 -0.00002 -0.00004 2.10886 A29 2.08266 0.00005 0.00004 0.00002 0.00006 2.08272 A30 2.09132 -0.00001 -0.00002 0.00000 -0.00002 2.09131 A31 2.10256 0.00004 0.00002 -0.00001 0.00002 2.10258 A32 2.11489 -0.00006 -0.00007 0.00006 -0.00001 2.11488 A33 2.06570 0.00002 0.00004 -0.00005 -0.00001 2.06569 A34 2.07710 0.00001 -0.00001 0.00004 0.00003 2.07712 A35 2.07012 0.00003 0.00002 0.00004 0.00005 2.07017 A36 2.13597 -0.00004 -0.00001 -0.00007 -0.00008 2.13589 A37 2.10269 0.00000 0.00000 -0.00002 -0.00002 2.10266 A38 2.10138 0.00000 0.00000 -0.00001 -0.00001 2.10137 A39 2.07908 0.00000 0.00000 0.00003 0.00003 2.07911 A40 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A41 2.08456 0.00002 0.00002 -0.00002 0.00001 2.08457 A42 2.09075 -0.00002 -0.00003 0.00002 -0.00001 2.09074 A43 2.06856 -0.00003 -0.00002 0.00000 -0.00001 2.06855 A44 2.10513 0.00000 0.00000 0.00001 0.00000 2.10513 A45 2.10950 0.00003 0.00002 -0.00001 0.00001 2.10951 A46 1.89683 0.00002 0.00004 -0.00005 -0.00001 1.89682 A47 1.92866 0.00001 -0.00002 0.00004 0.00002 1.92868 A48 1.92680 0.00006 0.00009 -0.00005 0.00004 1.92684 A49 1.91644 -0.00003 -0.00005 0.00002 -0.00002 1.91642 A50 1.91576 -0.00002 0.00001 0.00000 0.00000 1.91577 A51 1.87942 -0.00005 -0.00007 0.00004 -0.00003 1.87938 D1 -2.99909 0.00003 -0.00122 0.00734 0.00612 -2.99297 D2 0.15131 0.00004 -0.00125 0.00792 0.00667 0.15798 D3 -0.89308 -0.00001 -0.00133 0.00748 0.00615 -0.88694 D4 2.25732 0.00000 -0.00137 0.00806 0.00670 2.26402 D5 1.18809 0.00004 -0.00120 0.00744 0.00624 1.19433 D6 -1.94469 0.00005 -0.00124 0.00803 0.00679 -1.93790 D7 -3.13235 0.00000 -0.00010 0.00044 0.00035 -3.13200 D8 0.00251 0.00001 -0.00008 0.00063 0.00055 0.00306 D9 0.00073 -0.00001 -0.00006 -0.00012 -0.00018 0.00055 D10 3.13559 0.00000 -0.00004 0.00006 0.00002 3.13561 D11 3.12804 -0.00001 0.00005 -0.00065 -0.00060 3.12744 D12 -0.02287 0.00000 0.00011 -0.00056 -0.00046 -0.02333 D13 -0.00497 0.00000 0.00002 -0.00008 -0.00006 -0.00503 D14 3.12731 0.00001 0.00008 0.00001 0.00008 3.12739 D15 0.00393 0.00001 0.00004 0.00008 0.00012 0.00405 D16 3.11918 0.00000 -0.00005 0.00005 0.00000 3.11917 D17 -3.13092 0.00000 0.00002 -0.00011 -0.00008 -3.13100 D18 -0.01567 -0.00001 -0.00007 -0.00013 -0.00021 -0.01588 D19 -0.00428 0.00001 0.00002 0.00017 0.00019 -0.00409 D20 3.13905 -0.00001 -0.00003 -0.00010 -0.00013 3.13893 D21 -3.11957 0.00002 0.00012 0.00020 0.00031 -3.11926 D22 0.02376 0.00001 0.00007 -0.00007 0.00000 0.02376 D23 0.00007 -0.00002 -0.00006 -0.00037 -0.00044 -0.00037 D24 -3.11065 -0.00001 -0.00008 -0.00011 -0.00019 -3.11084 D25 3.13992 -0.00001 -0.00001 -0.00010 -0.00012 3.13980 D26 0.02920 0.00000 -0.00003 0.00016 0.00013 0.02932 D27 0.68766 0.00001 -0.00006 0.00059 0.00053 0.68818 D28 -2.45301 0.00001 -0.00006 0.00049 0.00043 -2.45258 D29 -2.45214 0.00000 -0.00011 0.00031 0.00020 -2.45194 D30 0.69038 -0.00001 -0.00011 0.00021 0.00010 0.69048 D31 0.00462 0.00002 0.00004 0.00034 0.00038 0.00500 D32 -3.12765 0.00001 -0.00001 0.00025 0.00023 -3.12742 D33 3.11534 0.00001 0.00006 0.00007 0.00013 3.11548 D34 -0.01693 0.00000 0.00000 -0.00002 -0.00001 -0.01694 D35 -3.14033 0.00000 -0.00002 0.00000 -0.00002 -3.14035 D36 0.02762 0.00000 -0.00002 0.00005 0.00004 0.02765 D37 0.00036 0.00000 -0.00002 0.00010 0.00008 0.00043 D38 -3.11488 0.00000 -0.00002 0.00015 0.00013 -3.11475 D39 3.14026 -0.00001 -0.00001 -0.00012 -0.00013 3.14013 D40 0.02514 0.00001 0.00006 0.00004 0.00010 0.02524 D41 -0.00043 -0.00001 -0.00001 -0.00022 -0.00022 -0.00065 D42 -3.11555 0.00001 0.00006 -0.00006 0.00001 -3.11554 D43 0.00030 0.00001 0.00002 0.00010 0.00012 0.00042 D44 -3.13178 0.00000 -0.00001 -0.00003 -0.00004 -3.13181 D45 3.11540 0.00001 0.00003 0.00004 0.00007 3.11547 D46 -0.01667 0.00000 -0.00001 -0.00008 -0.00009 -0.01676 D47 -0.00087 -0.00001 0.00000 -0.00017 -0.00017 -0.00105 D48 3.14075 -0.00001 0.00000 -0.00011 -0.00011 3.14063 D49 3.13146 0.00000 0.00003 -0.00005 -0.00002 3.13144 D50 -0.01010 0.00000 0.00003 0.00001 0.00004 -0.01006 D51 0.00080 0.00000 -0.00002 0.00005 0.00003 0.00083 D52 3.13335 -0.00001 -0.00004 0.00000 -0.00004 3.13331 D53 -3.14082 0.00000 -0.00002 -0.00002 -0.00004 -3.14086 D54 -0.00827 -0.00001 -0.00004 -0.00006 -0.00010 -0.00837 D55 -3.13671 0.00001 0.00048 0.00016 0.00064 -3.13607 D56 0.00451 -0.00002 -0.00077 0.00009 -0.00068 0.00383 D57 0.00491 0.00001 0.00048 0.00022 0.00070 0.00561 D58 -3.13705 -0.00002 -0.00077 0.00016 -0.00062 -3.13767 D59 -0.00015 0.00001 0.00003 0.00015 0.00017 0.00003 D60 3.11488 -0.00001 -0.00004 -0.00001 -0.00006 3.11482 D61 -3.13282 0.00001 0.00005 0.00019 0.00024 -3.13258 D62 -0.01779 0.00000 -0.00002 0.00003 0.00001 -0.01778 D63 3.14123 0.00000 -0.00058 -0.00017 -0.00075 3.14048 D64 -1.03798 -0.00002 -0.00063 -0.00014 -0.00077 -1.03875 D65 1.03923 -0.00003 -0.00067 -0.00010 -0.00077 1.03846 D66 0.00000 0.00003 0.00067 -0.00010 0.00058 0.00058 D67 2.10398 0.00002 0.00063 -0.00007 0.00056 2.10453 D68 -2.10200 0.00000 0.00059 -0.00003 0.00055 -2.10144 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.011582 0.001800 NO RMS Displacement 0.001894 0.001200 NO Predicted change in Energy=-7.192618D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000291 -0.004997 0.000053 2 6 0 0.001271 0.000849 1.504735 3 6 0 1.201781 0.000105 2.213226 4 6 0 1.216768 -0.005921 3.597561 5 6 0 0.024533 -0.016298 4.324853 6 6 0 -1.176120 -0.015366 3.618495 7 6 0 -1.185100 -0.003985 2.230715 8 1 0 -2.132457 0.009882 1.703792 9 1 0 -2.114974 0.005700 4.159599 10 6 0 0.038486 -0.026142 5.805326 11 6 0 0.969692 0.736532 6.517557 12 6 0 0.984421 0.726842 7.899525 13 6 0 0.068020 -0.046778 8.611009 14 6 0 -0.862634 -0.808140 7.908238 15 6 0 -0.876703 -0.797493 6.522183 16 1 0 -1.589068 -1.413021 5.986478 17 1 0 -1.579577 -1.422973 8.437857 18 6 0 0.122051 -0.027217 10.106709 19 6 0 -0.867301 -0.871965 10.875510 20 1 0 -0.685908 -0.739390 11.938696 21 1 0 -1.890368 -0.576508 10.635218 22 1 0 -0.755363 -1.925104 10.610385 23 8 0 0.940829 0.648618 10.684246 24 1 0 1.696948 1.322005 8.456589 25 1 0 1.670561 1.360101 5.975615 26 1 0 2.163727 -0.027469 4.123953 27 1 0 2.140207 -0.001849 1.669005 28 1 0 -1.003823 0.146763 -0.394139 29 1 0 0.645877 0.781161 -0.394723 30 1 0 0.372842 -0.957616 -0.382895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504694 0.000000 3 C 2.518281 1.393981 0.000000 4 C 3.797615 2.420206 1.384430 0.000000 5 C 4.324882 2.820266 2.417675 1.396597 0.000000 6 C 3.804888 2.419606 2.762143 2.392998 1.393022 7 C 2.526065 1.390880 2.386949 2.763556 2.418424 8 H 2.729754 2.143012 3.372946 3.847587 3.394592 9 H 4.666506 3.395117 3.845682 3.378835 2.145993 10 C 5.805437 4.300837 3.775862 2.502595 1.480572 11 C 6.630796 5.158241 4.373037 3.023021 2.503603 12 C 7.994107 6.510529 5.736671 4.370105 3.775172 13 C 8.611323 7.106747 6.497634 5.143535 4.286485 14 C 7.995566 6.511962 6.111321 4.852773 3.775544 15 C 6.628374 5.155868 4.850090 3.682746 2.500151 16 H 6.351841 4.961273 4.901347 3.944562 2.704726 17 H 8.700757 7.252208 6.964706 5.766805 4.633433 18 C 10.107413 8.602867 7.967034 6.600595 5.782688 19 C 10.944401 9.451330 8.948563 7.619837 6.666232 20 H 11.980877 10.482734 9.934536 8.586774 7.681029 21 H 10.817021 9.342235 8.990207 7.714174 6.618262 22 H 10.809115 9.337808 8.834542 7.533410 6.615111 23 O 10.745408 9.250178 8.499815 7.122195 6.459380 24 H 8.726544 7.276610 6.400953 5.060051 4.653952 25 H 6.353002 4.962143 4.028016 2.779763 2.707194 26 H 4.656985 3.396663 2.139387 1.083643 2.148635 27 H 2.713789 2.145236 1.084814 2.138243 3.395557 28 H 1.089341 2.153423 3.418267 4.570340 4.832494 29 H 1.091180 2.152288 2.778574 4.108984 4.826635 30 H 1.092212 2.149388 2.888636 4.178752 4.813553 6 7 8 9 10 6 C 0.000000 7 C 1.387855 0.000000 8 H 2.140399 1.084125 0.000000 9 H 1.083829 2.141344 2.455873 0.000000 10 C 2.501522 3.778293 4.640784 2.710502 0.000000 11 C 3.684348 4.854740 5.772667 3.950853 1.398603 12 C 4.852425 6.113619 6.972523 4.910534 2.418150 13 C 5.145296 6.502329 7.249480 4.958151 2.805914 14 C 4.373633 5.743250 6.385669 4.035218 2.417804 15 C 3.022049 4.375095 5.044370 2.785720 1.395148 16 H 2.780523 4.031666 4.545474 2.372095 2.145968 17 H 5.036902 6.379478 6.906981 4.542163 3.391088 18 C 6.616820 7.983762 8.700184 6.354012 4.302194 19 C 7.313918 8.694071 9.300468 6.886976 5.219447 20 H 8.366019 9.748585 10.363744 7.944290 6.217049 21 H 7.075269 8.453452 8.953929 6.505617 5.229841 22 H 7.260211 8.607801 9.217807 6.869439 5.227317 23 O 7.405889 8.741147 9.513235 7.233415 5.007333 24 H 5.783618 6.987557 7.873137 5.893007 3.405465 25 H 3.943541 4.903040 5.876607 4.411643 2.148101 26 H 3.377900 3.847017 4.931102 4.278978 2.709920 27 H 3.846910 3.372415 4.272821 4.930485 4.639717 28 H 4.019603 2.635422 2.386182 4.689466 6.288853 29 H 4.478844 3.295733 3.566199 5.381959 6.281821 30 H 4.392976 3.188660 3.401005 5.267966 6.266859 11 12 13 14 15 11 C 0.000000 12 C 1.382081 0.000000 13 C 2.410213 1.394449 0.000000 14 C 2.770817 2.401637 1.392723 0.000000 15 C 2.400506 2.772085 2.412316 1.386167 0.000000 16 H 3.383766 3.855076 3.391272 2.141669 1.083198 17 H 3.853542 3.389040 2.153710 1.082830 2.134259 18 C 3.766141 2.486754 1.496803 2.532334 3.799955 19 C 4.995354 3.852473 2.585290 2.967962 4.353974 20 H 5.857313 4.610287 3.481612 4.034917 5.420184 21 H 5.182581 4.176979 2.865889 2.923407 4.241864 22 H 5.177969 4.172341 2.864188 2.925870 4.242597 23 O 4.167717 2.786161 2.354503 3.616745 4.766280 24 H 2.152098 1.082698 2.133265 3.374859 3.854592 25 H 1.083401 2.138512 3.390096 3.854009 3.382677 26 H 2.781862 4.026747 4.952376 4.908067 3.948248 27 H 5.042199 6.378574 7.244818 6.971025 5.769587 28 H 7.212082 8.548361 9.070777 8.358304 6.981640 29 H 6.920004 8.301332 9.062153 8.587237 7.256307 30 H 7.130400 8.474073 9.045046 8.384011 7.019053 16 17 18 19 20 16 H 0.000000 17 H 2.451417 0.000000 18 C 4.671689 2.762017 0.000000 19 C 4.971551 2.598673 1.511116 0.000000 20 H 6.057919 3.677201 2.125128 1.086667 0.000000 21 H 4.733003 2.375182 2.151946 1.091650 1.782220 22 H 4.726289 2.377255 2.150702 1.091753 1.781896 23 O 5.720118 3.961085 1.208594 2.370251 2.479211 24 H 4.937582 4.274444 2.650207 4.152115 4.696001 25 H 4.279662 4.936753 4.624767 5.952465 6.746788 26 H 4.412734 5.879585 6.321535 7.448747 8.348501 27 H 5.877029 7.853262 8.675738 9.724296 10.676959 28 H 6.594522 8.988867 10.562465 11.316424 12.368718 29 H 7.108385 9.371516 10.545517 11.490896 12.497958 30 H 6.680225 9.046224 10.533771 11.326826 12.368921 21 22 23 24 25 21 H 0.000000 22 H 1.762828 0.000000 23 O 3.085290 3.083272 0.000000 24 H 4.606475 4.603953 2.446962 0.000000 25 H 6.175967 6.177279 4.817668 2.481407 0.000000 26 H 7.689844 7.361787 6.707460 4.561875 2.365844 27 H 9.847271 9.593305 9.117905 6.929673 4.541185 28 H 11.088544 11.200622 11.258959 9.327955 7.014149 29 H 11.398921 11.419271 11.083687 8.929893 6.478144 30 H 11.254607 11.093291 11.197509 9.224230 6.891048 26 27 28 29 30 26 H 0.000000 27 H 2.455194 0.000000 28 H 5.520588 3.763452 0.000000 29 H 4.834892 2.665539 1.767476 0.000000 30 H 4.938028 2.871823 1.764932 1.760123 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.789256 0.049479 0.029302 2 6 0 -4.284846 0.033840 0.004663 3 6 0 -3.578800 -1.063019 0.496177 4 6 0 -2.194568 -1.085461 0.489743 5 6 0 -1.464848 -0.003244 -0.007044 6 6 0 -2.168763 1.093649 -0.498818 7 6 0 -3.556534 1.108428 -0.494704 8 1 0 -4.081735 1.968196 -0.895065 9 1 0 -1.626192 1.933948 -0.916188 10 6 0 0.015572 -0.023942 -0.011699 11 6 0 0.714184 -1.193990 -0.326370 12 6 0 2.096107 -1.214654 -0.329550 13 6 0 2.821177 -0.065156 -0.017434 14 6 0 2.132002 1.103767 0.296150 15 6 0 0.745977 1.123464 0.298789 16 1 0 0.221181 2.031832 0.568557 17 1 0 2.672401 2.007288 0.549408 18 6 0 4.316291 -0.134662 -0.032321 19 6 0 5.099908 1.110312 0.313307 20 1 0 6.160576 0.881489 0.254422 21 1 0 4.857136 1.919272 -0.378318 22 1 0 4.850739 1.449375 1.320717 23 8 0 4.881781 -1.165230 -0.313125 24 1 0 2.642571 -2.114861 -0.581019 25 1 0 0.161362 -2.086438 -0.594104 26 1 0 -1.669780 -1.941663 0.896928 27 1 0 -4.124780 -1.910863 0.896037 28 1 0 -6.183744 0.902322 -0.521790 29 1 0 -6.197314 -0.861638 -0.411186 30 1 0 -6.158290 0.110718 1.055455 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2386944 0.2035727 0.1904503 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.4048443108 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.02D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.41D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-13362/124593/Gau-24281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000096 0.000002 -0.000002 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -655.174580287 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244273 -0.000075968 0.000204503 2 6 -0.000227080 0.000047434 -0.000003172 3 6 0.000282495 0.000012471 -0.000077026 4 6 -0.000357994 0.000023413 0.000092440 5 6 0.000407306 0.000011618 -0.000002153 6 6 -0.000272757 -0.000011932 -0.000121748 7 6 0.000156747 -0.000026021 0.000150560 8 1 -0.000039313 0.000002432 -0.000003230 9 1 0.000031700 -0.000010607 -0.000008842 10 6 -0.000079945 -0.000011594 0.000005683 11 6 0.000080833 0.000054355 0.000004380 12 6 -0.000063004 -0.000030685 0.000015594 13 6 0.000024480 0.000032528 -0.000039363 14 6 -0.000019330 -0.000009613 -0.000005080 15 6 -0.000036400 -0.000006366 -0.000003350 16 1 -0.000002229 -0.000016074 0.000013347 17 1 0.000000951 -0.000009079 0.000004349 18 6 0.000103183 0.000020389 0.000113868 19 6 0.000110485 0.000024723 0.000001433 20 1 -0.000025770 -0.000000052 -0.000004157 21 1 -0.000057439 -0.000012724 0.000002693 22 1 -0.000034834 -0.000019654 -0.000002604 23 8 -0.000067551 -0.000037042 -0.000053830 24 1 0.000021185 0.000011628 -0.000030927 25 1 0.000012526 0.000004446 0.000015319 26 1 0.000049446 -0.000017830 -0.000021839 27 1 -0.000054557 0.000008811 -0.000000792 28 1 -0.000106951 0.000029916 -0.000111438 29 1 0.000002607 0.000032902 -0.000041809 30 1 -0.000083064 -0.000021823 -0.000092809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407306 RMS 0.000095476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164701 RMS 0.000040889 Search for a local minimum. Step number 5 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.25D-06 DEPred=-7.19D-07 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 5.0454D-01 4.8085D-02 Trust test= 1.74D+00 RLast= 1.60D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00033 0.00625 0.00806 0.01030 0.01605 Eigenvalues --- 0.01729 0.01817 0.01854 0.02149 0.02164 Eigenvalues --- 0.02182 0.02196 0.02204 0.02207 0.02221 Eigenvalues --- 0.02223 0.02230 0.02236 0.02239 0.02244 Eigenvalues --- 0.02263 0.02344 0.04378 0.07143 0.07244 Eigenvalues --- 0.07328 0.07485 0.15404 0.15990 0.15993 Eigenvalues --- 0.15995 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16176 Eigenvalues --- 0.16834 0.21704 0.22006 0.22956 0.22968 Eigenvalues --- 0.23987 0.24073 0.24596 0.24993 0.25000 Eigenvalues --- 0.25000 0.25002 0.25240 0.31317 0.32651 Eigenvalues --- 0.33173 0.33916 0.33980 0.34422 0.34497 Eigenvalues --- 0.34593 0.34905 0.35204 0.35475 0.35505 Eigenvalues --- 0.35510 0.35548 0.35651 0.35673 0.35695 Eigenvalues --- 0.35902 0.42547 0.42721 0.42876 0.42904 Eigenvalues --- 0.46266 0.46456 0.46624 0.47270 0.47291 Eigenvalues --- 0.48035 0.48400 0.52032 1.01125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-6.70201739D-07. DidBck=F Rises=F RFO-DIIS coefs: 5.31192 -3.95248 -0.33167 -0.04019 0.01242 Iteration 1 RMS(Cart)= 0.01953387 RMS(Int)= 0.00063768 Iteration 2 RMS(Cart)= 0.00066009 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84346 0.00004 0.00106 0.00000 0.00106 2.84452 R2 2.05856 0.00014 0.00051 0.00010 0.00061 2.05916 R3 2.06203 0.00004 0.00028 -0.00023 0.00006 2.06209 R4 2.06398 0.00003 0.00058 0.00009 0.00067 2.06465 R5 2.63424 0.00008 0.00006 0.00007 0.00013 2.63437 R6 2.62838 -0.00001 0.00017 -0.00009 0.00008 2.62846 R7 2.61619 0.00006 -0.00013 -0.00001 -0.00014 2.61605 R8 2.05000 -0.00005 0.00002 -0.00006 -0.00004 2.04996 R9 2.63919 -0.00016 0.00059 -0.00006 0.00053 2.63972 R10 2.04779 0.00003 -0.00010 0.00004 -0.00006 2.04773 R11 2.63243 0.00016 -0.00050 0.00002 -0.00048 2.63195 R12 2.79788 0.00004 0.00036 -0.00004 0.00031 2.79819 R13 2.62267 -0.00009 0.00020 -0.00004 0.00016 2.62282 R14 2.04814 -0.00003 0.00006 -0.00002 0.00005 2.04819 R15 2.04870 0.00003 -0.00003 0.00006 0.00003 2.04873 R16 2.64298 0.00007 0.00028 0.00002 0.00031 2.64328 R17 2.63645 0.00005 0.00025 -0.00004 0.00021 2.63666 R18 2.61175 -0.00001 -0.00015 -0.00006 -0.00021 2.61154 R19 2.04733 0.00000 0.00003 0.00003 0.00006 2.04739 R20 2.63513 0.00000 0.00028 0.00002 0.00031 2.63543 R21 2.04600 0.00000 0.00005 -0.00002 0.00003 2.04604 R22 2.63186 0.00003 -0.00001 0.00002 0.00002 2.63188 R23 2.82855 0.00006 -0.00005 -0.00001 -0.00006 2.82849 R24 2.61948 0.00001 0.00003 0.00005 0.00008 2.61955 R25 2.04625 0.00001 0.00005 -0.00001 0.00004 2.04629 R26 2.04695 0.00000 0.00003 0.00002 0.00005 2.04700 R27 2.85560 0.00001 0.00033 0.00008 0.00042 2.85601 R28 2.28391 -0.00009 0.00011 0.00000 0.00011 2.28402 R29 2.05350 -0.00001 -0.00005 -0.00001 -0.00005 2.05345 R30 2.06292 0.00005 0.00008 0.00000 0.00008 2.06300 R31 2.06311 0.00001 0.00013 0.00000 0.00013 2.06324 A1 1.94112 0.00005 -0.00058 -0.00026 -0.00085 1.94028 A2 1.93757 0.00001 0.00009 0.00010 0.00019 1.93775 A3 1.93241 0.00012 0.00041 0.00018 0.00058 1.93299 A4 1.89027 -0.00006 0.00059 0.00032 0.00091 1.89118 A5 1.88498 -0.00010 -0.00029 -0.00060 -0.00088 1.88410 A6 1.87520 -0.00003 -0.00020 0.00026 0.00006 1.87526 A7 2.10459 -0.00008 0.00037 0.00040 0.00077 2.10536 A8 2.11927 0.00009 -0.00024 -0.00050 -0.00075 2.11852 A9 2.05929 -0.00001 -0.00015 0.00009 -0.00006 2.05923 A10 2.11477 -0.00008 -0.00010 -0.00012 -0.00022 2.11455 A11 2.08291 0.00002 -0.00012 -0.00001 -0.00013 2.08278 A12 2.08549 0.00007 0.00023 0.00013 0.00036 2.08585 A13 2.10774 0.00009 0.00017 0.00002 0.00019 2.10793 A14 2.08895 -0.00009 0.00012 0.00012 0.00024 2.08919 A15 2.08619 0.00000 -0.00029 -0.00012 -0.00041 2.08578 A16 2.06203 -0.00002 -0.00007 0.00007 0.00001 2.06204 A17 2.10916 0.00011 -0.00002 -0.00018 -0.00019 2.10896 A18 2.11199 -0.00008 0.00009 0.00010 0.00019 2.11218 A19 2.10903 -0.00004 -0.00010 -0.00007 -0.00017 2.10886 A20 2.08687 0.00001 0.00006 0.00013 0.00019 2.08706 A21 2.08686 0.00003 0.00002 -0.00007 -0.00005 2.08681 A22 2.11348 0.00007 0.00025 0.00000 0.00025 2.11373 A23 2.08475 -0.00002 0.00016 0.00013 0.00028 2.08503 A24 2.08492 -0.00005 -0.00040 -0.00014 -0.00054 2.08438 A25 2.10814 0.00000 0.00015 -0.00015 0.00000 2.10815 A26 2.10747 0.00000 -0.00022 0.00003 -0.00019 2.10728 A27 2.06757 0.00000 0.00007 0.00012 0.00019 2.06776 A28 2.10886 -0.00003 -0.00011 -0.00007 -0.00018 2.10868 A29 2.08272 0.00003 0.00012 -0.00003 0.00009 2.08280 A30 2.09131 -0.00001 -0.00001 0.00010 0.00009 2.09140 A31 2.10258 0.00003 0.00001 0.00002 0.00004 2.10262 A32 2.11488 -0.00005 0.00013 0.00003 0.00016 2.11504 A33 2.06569 0.00002 -0.00014 -0.00006 -0.00019 2.06550 A34 2.07712 0.00000 0.00013 0.00001 0.00014 2.07727 A35 2.07017 0.00002 0.00019 -0.00003 0.00016 2.07033 A36 2.13589 -0.00002 -0.00032 0.00002 -0.00030 2.13559 A37 2.10266 0.00000 -0.00010 0.00000 -0.00009 2.10257 A38 2.10137 0.00000 -0.00004 -0.00002 -0.00006 2.10132 A39 2.07911 0.00000 0.00013 0.00002 0.00015 2.07926 A40 2.10757 -0.00001 -0.00001 -0.00009 -0.00009 2.10748 A41 2.08457 0.00002 -0.00005 -0.00001 -0.00006 2.08450 A42 2.09074 -0.00001 0.00004 0.00011 0.00015 2.09089 A43 2.06855 -0.00002 0.00000 0.00012 0.00012 2.06866 A44 2.10513 0.00000 0.00003 0.00000 0.00002 2.10515 A45 2.10951 0.00002 -0.00003 -0.00012 -0.00015 2.10936 A46 1.89682 0.00002 -0.00014 -0.00007 -0.00021 1.89662 A47 1.92868 0.00003 0.00008 0.00004 0.00013 1.92881 A48 1.92684 0.00004 -0.00004 0.00005 0.00001 1.92686 A49 1.91642 -0.00003 0.00003 -0.00005 -0.00002 1.91640 A50 1.91577 -0.00001 -0.00001 0.00003 0.00002 1.91579 A51 1.87938 -0.00004 0.00007 -0.00001 0.00006 1.87945 D1 -2.99297 0.00003 0.02951 0.04007 0.06958 -2.92339 D2 0.15798 0.00003 0.03192 0.04091 0.07284 0.23082 D3 -0.88694 0.00000 0.02992 0.04037 0.07030 -0.81664 D4 2.26402 0.00000 0.03233 0.04122 0.07355 2.33757 D5 1.19433 0.00005 0.02999 0.04088 0.07087 1.26520 D6 -1.93790 0.00005 0.03240 0.04172 0.07412 -1.86378 D7 -3.13200 0.00000 0.00172 0.00125 0.00297 -3.12903 D8 0.00306 0.00000 0.00256 0.00182 0.00438 0.00744 D9 0.00055 -0.00001 -0.00060 0.00043 -0.00018 0.00037 D10 3.13561 0.00000 0.00023 0.00100 0.00123 3.13683 D11 3.12744 0.00000 -0.00267 -0.00096 -0.00362 3.12381 D12 -0.02333 0.00000 -0.00223 -0.00200 -0.00422 -0.02755 D13 -0.00503 0.00000 -0.00032 -0.00014 -0.00046 -0.00549 D14 3.12739 0.00000 0.00012 -0.00118 -0.00106 3.12633 D15 0.00405 0.00000 0.00038 -0.00033 0.00005 0.00410 D16 3.11917 0.00000 0.00015 0.00058 0.00073 3.11991 D17 -3.13100 0.00000 -0.00045 -0.00090 -0.00135 -3.13236 D18 -0.01588 -0.00001 -0.00069 0.00001 -0.00067 -0.01655 D19 -0.00409 0.00000 0.00075 -0.00007 0.00068 -0.00341 D20 3.13893 0.00000 -0.00043 0.00151 0.00108 3.14001 D21 -3.11926 0.00001 0.00098 -0.00098 0.00000 -3.11926 D22 0.02376 0.00001 -0.00020 0.00060 0.00039 0.02415 D23 -0.00037 -0.00001 -0.00167 0.00036 -0.00131 -0.00168 D24 -3.11084 -0.00001 -0.00059 0.00073 0.00015 -3.11069 D25 3.13980 -0.00001 -0.00049 -0.00123 -0.00171 3.13809 D26 0.02932 -0.00001 0.00059 -0.00085 -0.00025 0.02907 D27 0.68818 0.00000 0.00237 -0.00077 0.00160 0.68978 D28 -2.45258 0.00000 0.00194 -0.00085 0.00109 -2.45149 D29 -2.45194 0.00000 0.00115 0.00085 0.00201 -2.44993 D30 0.69048 0.00000 0.00073 0.00077 0.00150 0.69198 D31 0.00500 0.00001 0.00148 -0.00026 0.00122 0.00623 D32 -3.12742 0.00000 0.00104 0.00078 0.00182 -3.12560 D33 3.11548 0.00000 0.00040 -0.00063 -0.00023 3.11525 D34 -0.01694 0.00000 -0.00004 0.00041 0.00037 -0.01658 D35 -3.14035 0.00000 -0.00003 -0.00031 -0.00034 -3.14069 D36 0.02765 0.00000 0.00019 -0.00032 -0.00013 0.02753 D37 0.00043 0.00000 0.00038 -0.00023 0.00015 0.00059 D38 -3.11475 0.00000 0.00061 -0.00024 0.00037 -3.11438 D39 3.14013 0.00000 -0.00052 0.00041 -0.00011 3.14002 D40 0.02524 0.00001 0.00025 -0.00002 0.00023 0.02547 D41 -0.00065 0.00000 -0.00093 0.00033 -0.00060 -0.00126 D42 -3.11554 0.00001 -0.00017 -0.00010 -0.00027 -3.11581 D43 0.00042 0.00000 0.00042 -0.00006 0.00036 0.00078 D44 -3.13181 0.00000 -0.00010 0.00020 0.00010 -3.13172 D45 3.11547 0.00000 0.00020 -0.00005 0.00014 3.11562 D46 -0.01676 0.00000 -0.00032 0.00020 -0.00012 -0.01688 D47 -0.00105 0.00000 -0.00068 0.00025 -0.00043 -0.00148 D48 3.14063 0.00000 -0.00040 0.00031 -0.00009 3.14054 D49 3.13144 0.00000 -0.00017 0.00000 -0.00017 3.13127 D50 -0.01006 0.00000 0.00011 0.00006 0.00017 -0.00989 D51 0.00083 0.00000 0.00014 -0.00015 -0.00001 0.00081 D52 3.13331 0.00000 -0.00006 -0.00006 -0.00012 3.13320 D53 -3.14086 0.00000 -0.00016 -0.00021 -0.00037 -3.14123 D54 -0.00837 0.00000 -0.00035 -0.00012 -0.00047 -0.00884 D55 -3.13607 -0.00001 0.00235 0.00004 0.00238 -3.13369 D56 0.00383 0.00001 -0.00193 0.00005 -0.00188 0.00195 D57 0.00561 -0.00001 0.00264 0.00009 0.00274 0.00835 D58 -3.13767 0.00001 -0.00163 0.00011 -0.00153 -3.13920 D59 0.00003 0.00000 0.00068 -0.00015 0.00054 0.00056 D60 3.11482 0.00000 -0.00009 0.00029 0.00020 3.11502 D61 -3.13258 0.00001 0.00087 -0.00024 0.00064 -3.13194 D62 -0.01778 0.00000 0.00010 0.00020 0.00030 -0.01748 D63 3.14048 0.00002 -0.00267 -0.00026 -0.00293 3.13755 D64 -1.03875 0.00001 -0.00267 -0.00034 -0.00301 -1.04176 D65 1.03846 0.00000 -0.00255 -0.00029 -0.00284 1.03562 D66 0.00058 0.00000 0.00161 -0.00027 0.00134 0.00192 D67 2.10453 -0.00001 0.00162 -0.00035 0.00127 2.10580 D68 -2.10144 -0.00002 0.00174 -0.00030 0.00143 -2.10001 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.126997 0.001800 NO RMS Displacement 0.019539 0.001200 NO Predicted change in Energy=-5.138783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000841 -0.006739 -0.000551 2 6 0 0.002433 0.002228 1.504674 3 6 0 1.202745 0.003763 2.213634 4 6 0 1.216942 -0.002905 3.597900 5 6 0 0.024208 -0.016308 4.324865 6 6 0 -1.175948 -0.018559 3.618164 7 6 0 -1.184182 -0.005769 2.230309 8 1 0 -2.131566 0.007272 1.703380 9 1 0 -2.115187 0.000260 4.158732 10 6 0 0.037882 -0.025465 5.805512 11 6 0 0.965675 0.741689 6.517704 12 6 0 0.979689 0.732797 7.899571 13 6 0 0.066368 -0.044715 8.611092 14 6 0 -0.860839 -0.810394 7.908435 15 6 0 -0.874629 -0.800213 6.522333 16 1 0 -1.584252 -1.418828 5.986491 17 1 0 -1.575099 -1.428236 8.438217 18 6 0 0.119427 -0.024325 10.106782 19 6 0 -0.864561 -0.875730 10.875558 20 1 0 -0.682472 -0.743661 11.938659 21 1 0 -1.889585 -0.585504 10.637055 22 1 0 -0.747161 -1.927921 10.608747 23 8 0 0.936081 0.653975 10.684560 24 1 0 1.689279 1.331279 8.456862 25 1 0 1.664050 1.368065 5.975713 26 1 0 2.163496 -0.021951 4.125045 27 1 0 2.141275 0.005453 1.669638 28 1 0 -0.991111 0.213105 -0.394330 29 1 0 0.699468 0.731725 -0.397197 30 1 0 0.305638 -0.984063 -0.382183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505253 0.000000 3 C 2.519384 1.394050 0.000000 4 C 3.798390 2.420052 1.384355 0.000000 5 C 4.325489 2.820335 2.417984 1.396879 0.000000 6 C 3.805269 2.419887 2.762496 2.393027 1.392769 7 C 2.526067 1.390922 2.387005 2.763279 2.418157 8 H 2.729605 2.143236 3.373130 3.847313 3.394127 9 H 4.666611 3.395341 3.846049 3.378998 2.145900 10 C 5.806211 4.301072 3.776154 2.502846 1.480738 11 C 6.631643 5.158014 4.373300 3.023708 2.503890 12 C 7.994810 6.510259 5.736822 4.370574 3.775266 13 C 8.611976 7.106860 6.497782 5.143701 4.286529 14 C 7.996275 6.512584 6.111627 4.852826 3.775693 15 C 6.629032 5.156554 4.850438 3.682754 2.500257 16 H 6.352258 4.962222 4.901588 3.944222 2.704664 17 H 8.701554 7.253196 6.965089 5.766778 4.633680 18 C 10.108044 8.602945 7.967192 6.600799 5.782707 19 C 10.945036 9.451770 8.948530 7.619631 6.666341 20 H 11.981431 10.483009 9.934223 8.586311 7.681035 21 H 10.819766 9.344813 8.992428 7.716192 6.620448 22 H 10.807759 9.336568 8.832410 7.530960 6.613354 23 O 10.746292 9.250231 8.500027 7.122578 6.459606 24 H 8.727483 7.276314 6.401321 5.060895 4.654230 25 H 6.353902 4.961519 4.028319 2.780909 2.707558 26 H 4.658095 3.396634 2.139438 1.083610 2.148607 27 H 2.714983 2.145197 1.084792 2.138378 3.395979 28 H 1.089662 2.153559 3.414426 4.567281 4.832628 29 H 1.091209 2.152937 2.756747 4.094907 4.828395 30 H 1.092568 2.150565 2.918710 4.199310 4.813735 6 7 8 9 10 6 C 0.000000 7 C 1.387939 0.000000 8 H 2.140157 1.084140 0.000000 9 H 1.083853 2.141407 2.455416 0.000000 10 C 2.501584 3.778347 4.640588 2.710766 0.000000 11 C 3.684000 4.854106 5.771480 3.950466 1.398765 12 C 4.851985 6.112967 6.971304 4.910066 2.418067 13 C 5.145227 6.502291 7.249145 4.958298 2.805791 14 C 4.374097 5.743961 6.386394 4.036189 2.417871 15 C 3.022577 4.375893 5.045218 2.786817 1.395258 16 H 2.781445 4.033075 4.547345 2.374111 2.146051 17 H 5.037799 6.380780 6.908572 4.543819 3.391256 18 C 6.616660 7.983645 8.699720 6.354007 4.302044 19 C 7.314470 8.694787 9.301282 6.888191 5.219457 20 H 8.366595 9.749269 10.364588 7.945650 6.216929 21 H 7.077820 8.456185 8.956589 6.508662 5.231882 22 H 7.259323 8.607200 9.217761 6.869649 5.225582 23 O 7.405870 8.741003 9.512637 7.233534 5.007346 24 H 5.783130 6.986734 7.871555 5.892326 3.405514 25 H 3.942886 4.901826 5.874630 4.410776 2.148328 26 H 3.377695 3.846718 4.930809 4.278874 2.709652 27 H 3.847246 3.372409 4.272975 4.930831 4.640115 28 H 4.023424 2.640816 2.396538 4.694595 6.289179 29 H 4.494801 3.315995 3.598891 5.404980 6.283679 30 H 4.373793 3.162551 3.357422 5.239197 6.267229 11 12 13 14 15 11 C 0.000000 12 C 1.381967 0.000000 13 C 2.410282 1.394612 0.000000 14 C 2.771146 2.401887 1.392733 0.000000 15 C 2.400876 2.772255 2.412295 1.386208 0.000000 16 H 3.384102 3.855277 3.391351 2.141819 1.083225 17 H 3.853892 3.389269 2.153702 1.082850 2.134404 18 C 3.766218 2.486979 1.496770 2.532105 3.799793 19 C 4.995668 3.852936 2.585541 2.967844 4.353891 20 H 5.857423 4.610524 3.481664 4.034720 5.420028 21 H 5.184882 4.179051 2.867531 2.924767 4.243486 22 H 5.176607 4.171458 2.863376 2.924632 4.241079 23 O 4.167884 2.786445 2.354535 3.616651 4.766284 24 H 2.152105 1.082715 2.133304 3.375003 3.854775 25 H 1.083434 2.138492 3.390245 3.854370 3.383063 26 H 2.782578 4.027169 4.952078 4.907371 3.947517 27 H 5.042601 6.378901 7.245105 6.971434 5.770046 28 H 7.203098 8.540663 9.070962 8.366626 6.991467 29 H 6.920030 8.301499 9.063826 8.590472 7.259787 30 H 7.142990 8.484657 9.045364 8.374077 7.007080 16 17 18 19 20 16 H 0.000000 17 H 2.451761 0.000000 18 C 4.671612 2.761611 0.000000 19 C 4.971507 2.598222 1.511337 0.000000 20 H 6.057834 3.676753 2.125148 1.086638 0.000000 21 H 4.734491 2.375708 2.152264 1.091691 1.782220 22 H 4.724950 2.376208 2.150958 1.091822 1.781942 23 O 5.720178 3.960768 1.208653 2.370399 2.479086 24 H 4.937796 4.274510 2.650347 4.152479 4.696114 25 H 4.279995 4.937136 4.624970 5.952896 6.747020 26 H 4.411560 5.878621 6.321345 7.447650 8.347033 27 H 5.877359 7.853698 8.676069 9.724223 10.676493 28 H 6.612858 9.002718 10.562340 11.323071 12.373894 29 H 7.112786 9.375694 10.547115 11.493698 12.500394 30 H 6.657380 9.029613 10.534427 11.318914 12.362737 21 22 23 24 25 21 H 0.000000 22 H 1.762957 0.000000 23 O 3.085928 3.083056 0.000000 24 H 4.608207 4.603177 2.447179 0.000000 25 H 6.178419 6.175959 4.817998 2.481551 0.000000 26 H 7.690990 7.358196 6.707507 4.562976 2.367818 27 H 9.849448 9.591073 9.118217 6.930262 4.541667 28 H 11.096688 11.212101 11.253898 9.315493 6.997232 29 H 11.410215 11.414783 11.084555 8.929365 6.476830 30 H 11.242840 11.081507 11.205062 9.241428 6.913799 26 27 28 29 30 26 H 0.000000 27 H 2.455661 0.000000 28 H 5.516479 3.756983 0.000000 29 H 4.812699 2.622610 1.768342 0.000000 30 H 4.969145 2.925521 1.764912 1.760470 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.789857 0.050465 0.030478 2 6 0 -4.284949 0.032671 0.003662 3 6 0 -3.578719 -1.063142 0.497432 4 6 0 -2.194546 -1.084796 0.491653 5 6 0 -1.464856 -0.002879 -0.006623 6 6 0 -2.168816 1.093074 -0.499709 7 6 0 -3.556684 1.106776 -0.496933 8 1 0 -4.081678 1.965421 -0.900009 9 1 0 -1.626544 1.932977 -0.918328 10 6 0 0.015726 -0.023819 -0.011603 11 6 0 0.714163 -1.193951 -0.327070 12 6 0 2.095972 -1.214485 -0.330877 13 6 0 2.821206 -0.065037 -0.018233 14 6 0 2.132280 1.103864 0.296019 15 6 0 0.746216 1.123689 0.298805 16 1 0 0.221377 2.031972 0.568882 17 1 0 2.672938 2.007122 0.549748 18 6 0 4.316295 -0.134254 -0.033670 19 6 0 5.100053 1.109882 0.315599 20 1 0 6.160626 0.880280 0.258596 21 1 0 4.859414 1.920141 -0.375315 22 1 0 4.848987 1.447542 1.323084 23 8 0 4.881925 -1.165085 -0.313476 24 1 0 2.642564 -2.114462 -0.582975 25 1 0 0.161202 -2.086277 -0.595059 26 1 0 -1.669243 -1.940168 0.899827 27 1 0 -4.124729 -1.910987 0.897189 28 1 0 -6.184758 0.861575 -0.580682 29 1 0 -6.199191 -0.890386 -0.340980 30 1 0 -6.157277 0.187583 1.050236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2383895 0.2035456 0.1904451 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.3539945035 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.41D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-13362/124593/Gau-24281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000896 -0.000002 0.000003 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -655.174584810 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159695 -0.000075240 0.000361363 2 6 -0.000043650 -0.000057933 -0.000252860 3 6 0.000131618 0.000072041 -0.000273631 4 6 -0.000566858 0.000024000 0.000402345 5 6 0.000876666 -0.000059328 0.000056919 6 6 -0.000429484 0.000066259 -0.000374431 7 6 0.000059076 -0.000057010 0.000265437 8 1 -0.000027128 -0.000004615 -0.000050335 9 1 0.000045323 -0.000001394 -0.000013351 10 6 -0.000130403 0.000006446 -0.000015207 11 6 -0.000011115 -0.000022336 -0.000121852 12 6 -0.000116702 -0.000107927 0.000187554 13 6 -0.000079178 0.000189409 -0.000081473 14 6 0.000007022 0.000020968 -0.000032623 15 6 0.000076864 0.000025173 -0.000042356 16 1 0.000007877 -0.000006469 0.000023092 17 1 -0.000005792 0.000014754 -0.000012595 18 6 0.000485833 -0.000387768 0.000200854 19 6 0.000044543 0.000177860 -0.000078181 20 1 -0.000030638 0.000004447 0.000016253 21 1 -0.000047383 -0.000034803 0.000013007 22 1 -0.000017221 0.000045599 -0.000005402 23 8 -0.000257818 0.000059206 -0.000099282 24 1 0.000016424 0.000012405 -0.000044720 25 1 -0.000002818 -0.000019896 0.000014171 26 1 0.000085376 0.000001754 -0.000027460 27 1 -0.000054832 -0.000007569 0.000035190 28 1 0.000092238 0.000012765 -0.000083992 29 1 -0.000143983 0.000026461 0.000014102 30 1 -0.000123551 0.000082741 0.000019465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876666 RMS 0.000175780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449942 RMS 0.000077225 Search for a local minimum. Step number 6 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.52D-06 DEPred=-5.14D-06 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 5.0454D-01 5.2958D-01 Trust test= 8.80D-01 RLast= 1.77D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00037 0.00625 0.00810 0.01055 0.01608 Eigenvalues --- 0.01729 0.01818 0.01855 0.02155 0.02166 Eigenvalues --- 0.02183 0.02196 0.02204 0.02207 0.02221 Eigenvalues --- 0.02223 0.02230 0.02236 0.02239 0.02245 Eigenvalues --- 0.02264 0.02355 0.04342 0.07179 0.07318 Eigenvalues --- 0.07408 0.07499 0.15787 0.15990 0.15993 Eigenvalues --- 0.15995 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16247 Eigenvalues --- 0.16999 0.21952 0.22007 0.22965 0.22986 Eigenvalues --- 0.24019 0.24071 0.24838 0.24997 0.25000 Eigenvalues --- 0.25001 0.25170 0.25312 0.31325 0.32536 Eigenvalues --- 0.32834 0.33434 0.33981 0.34074 0.34489 Eigenvalues --- 0.34571 0.34870 0.35204 0.35467 0.35482 Eigenvalues --- 0.35509 0.35543 0.35641 0.35665 0.35702 Eigenvalues --- 0.36042 0.42581 0.42725 0.42881 0.42909 Eigenvalues --- 0.46391 0.46521 0.46632 0.47286 0.47405 Eigenvalues --- 0.48054 0.48412 0.59572 1.02021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.36073211D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07892 -4.92668 3.93396 0.35129 0.56252 Iteration 1 RMS(Cart)= 0.01041447 RMS(Int)= 0.00015630 Iteration 2 RMS(Cart)= 0.00016203 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84452 -0.00031 -0.00100 -0.00002 -0.00102 2.84350 R2 2.05916 -0.00005 -0.00001 -0.00019 -0.00020 2.05896 R3 2.06209 -0.00008 -0.00009 -0.00001 -0.00010 2.06199 R4 2.06465 -0.00011 -0.00053 0.00005 -0.00048 2.06417 R5 2.63437 -0.00002 0.00016 -0.00020 -0.00004 2.63434 R6 2.62846 -0.00003 -0.00020 0.00020 0.00000 2.62846 R7 2.61605 0.00018 0.00031 0.00014 0.00046 2.61651 R8 2.04996 -0.00006 -0.00018 0.00001 -0.00017 2.04979 R9 2.63972 -0.00045 -0.00109 -0.00001 -0.00111 2.63861 R10 2.04773 0.00006 0.00024 -0.00005 0.00018 2.04791 R11 2.63195 0.00041 0.00100 0.00006 0.00105 2.63301 R12 2.79819 -0.00008 -0.00026 0.00007 -0.00018 2.79801 R13 2.62282 -0.00022 -0.00046 -0.00006 -0.00052 2.62230 R14 2.04819 -0.00005 -0.00019 0.00003 -0.00016 2.04802 R15 2.04873 0.00005 0.00015 -0.00003 0.00013 2.04885 R16 2.64328 -0.00007 -0.00013 -0.00001 -0.00013 2.64315 R17 2.63666 -0.00008 -0.00013 0.00001 -0.00012 2.63654 R18 2.61154 0.00006 0.00016 0.00004 0.00019 2.61173 R19 2.04739 -0.00002 -0.00004 -0.00004 -0.00008 2.04732 R20 2.63543 -0.00014 -0.00033 -0.00001 -0.00035 2.63509 R21 2.04604 -0.00001 -0.00003 0.00001 -0.00002 2.04602 R22 2.63188 0.00001 0.00007 -0.00004 0.00002 2.63191 R23 2.82849 0.00005 0.00028 -0.00004 0.00024 2.82872 R24 2.61955 0.00000 -0.00002 -0.00002 -0.00004 2.61951 R25 2.04629 -0.00001 -0.00003 0.00002 -0.00001 2.04628 R26 2.04700 -0.00001 -0.00003 -0.00001 -0.00004 2.04696 R27 2.85601 -0.00010 -0.00033 -0.00007 -0.00040 2.85562 R28 2.28402 -0.00019 -0.00025 0.00002 -0.00023 2.28379 R29 2.05345 0.00001 0.00002 0.00001 0.00003 2.05348 R30 2.06300 0.00004 0.00011 -0.00001 0.00010 2.06310 R31 2.06324 -0.00005 -0.00008 -0.00001 -0.00009 2.06315 A1 1.94028 0.00012 0.00092 0.00000 0.00092 1.94120 A2 1.93775 0.00000 0.00004 -0.00006 -0.00002 1.93774 A3 1.93299 0.00002 0.00056 -0.00009 0.00047 1.93346 A4 1.89118 -0.00012 -0.00136 -0.00022 -0.00159 1.88959 A5 1.88410 -0.00009 -0.00053 0.00013 -0.00040 1.88370 A6 1.87526 0.00005 0.00030 0.00026 0.00055 1.87581 A7 2.10536 -0.00004 -0.00089 0.00026 -0.00063 2.10473 A8 2.11852 0.00002 0.00080 -0.00018 0.00063 2.11915 A9 2.05923 0.00002 0.00011 -0.00008 0.00003 2.05926 A10 2.11455 -0.00004 -0.00034 0.00011 -0.00023 2.11432 A11 2.08278 0.00003 0.00016 -0.00001 0.00016 2.08293 A12 2.08585 0.00002 0.00018 -0.00010 0.00007 2.08592 A13 2.10793 0.00004 0.00035 -0.00003 0.00033 2.10826 A14 2.08919 -0.00009 -0.00077 -0.00003 -0.00081 2.08838 A15 2.08578 0.00004 0.00041 0.00006 0.00047 2.08626 A16 2.06204 -0.00001 -0.00007 -0.00007 -0.00014 2.06190 A17 2.10896 0.00011 0.00060 0.00019 0.00079 2.10975 A18 2.11218 -0.00010 -0.00053 -0.00012 -0.00065 2.11153 A19 2.10886 -0.00002 -0.00017 0.00008 -0.00009 2.10877 A20 2.08706 0.00000 0.00000 -0.00011 -0.00011 2.08695 A21 2.08681 0.00002 0.00020 0.00003 0.00023 2.08703 A22 2.11373 0.00000 0.00013 -0.00001 0.00012 2.11385 A23 2.08503 -0.00004 -0.00028 -0.00009 -0.00037 2.08466 A24 2.08438 0.00003 0.00015 0.00010 0.00025 2.08463 A25 2.10815 -0.00004 -0.00016 0.00010 -0.00006 2.10808 A26 2.10728 0.00006 0.00022 0.00001 0.00023 2.10751 A27 2.06776 -0.00002 -0.00006 -0.00011 -0.00017 2.06759 A28 2.10868 0.00001 -0.00001 0.00007 0.00006 2.10874 A29 2.08280 0.00000 0.00011 0.00000 0.00011 2.08291 A30 2.09140 -0.00001 -0.00009 -0.00008 -0.00017 2.09123 A31 2.10262 0.00002 0.00014 -0.00004 0.00010 2.10272 A32 2.11504 -0.00006 -0.00053 0.00003 -0.00050 2.11454 A33 2.06550 0.00004 0.00039 0.00001 0.00040 2.06590 A34 2.07727 -0.00004 -0.00018 0.00001 -0.00017 2.07709 A35 2.07033 -0.00003 -0.00009 0.00002 -0.00008 2.07025 A36 2.13559 0.00006 0.00028 -0.00003 0.00025 2.13584 A37 2.10257 0.00002 0.00011 -0.00001 0.00010 2.10267 A38 2.10132 0.00000 0.00004 -0.00001 0.00003 2.10135 A39 2.07926 -0.00002 -0.00015 0.00002 -0.00013 2.07913 A40 2.10748 0.00000 0.00001 0.00007 0.00008 2.10756 A41 2.08450 0.00002 0.00020 -0.00001 0.00018 2.08469 A42 2.09089 -0.00002 -0.00020 -0.00006 -0.00026 2.09063 A43 2.06866 -0.00002 -0.00010 -0.00010 -0.00020 2.06846 A44 2.10515 0.00000 -0.00004 0.00002 -0.00002 2.10513 A45 2.10936 0.00003 0.00015 0.00009 0.00024 2.10959 A46 1.89662 0.00003 0.00038 0.00000 0.00038 1.89699 A47 1.92881 0.00006 -0.00003 -0.00010 -0.00013 1.92868 A48 1.92686 -0.00001 0.00041 0.00000 0.00042 1.92728 A49 1.91640 -0.00004 -0.00033 0.00005 -0.00028 1.91612 A50 1.91579 0.00000 0.00006 0.00001 0.00006 1.91585 A51 1.87945 -0.00004 -0.00050 0.00004 -0.00046 1.87898 D1 -2.92339 0.00003 -0.03392 0.00275 -0.03117 -2.95456 D2 0.23082 0.00001 -0.03646 0.00323 -0.03323 0.19758 D3 -0.81664 -0.00004 -0.03500 0.00243 -0.03257 -0.84921 D4 2.33757 -0.00006 -0.03754 0.00291 -0.03463 2.30293 D5 1.26520 0.00004 -0.03424 0.00265 -0.03158 1.23361 D6 -1.86378 0.00002 -0.03678 0.00313 -0.03365 -1.89743 D7 -3.12903 -0.00001 -0.00220 0.00032 -0.00188 -3.13091 D8 0.00744 -0.00002 -0.00288 0.00015 -0.00274 0.00470 D9 0.00037 0.00001 0.00026 -0.00014 0.00012 0.00049 D10 3.13683 0.00000 -0.00042 -0.00032 -0.00073 3.13610 D11 3.12381 0.00004 0.00291 -0.00015 0.00276 3.12657 D12 -0.02755 0.00001 0.00273 -0.00021 0.00252 -0.02503 D13 -0.00549 0.00002 0.00043 0.00031 0.00075 -0.00474 D14 3.12633 -0.00001 0.00025 0.00026 0.00051 3.12684 D15 0.00410 -0.00002 -0.00016 -0.00038 -0.00054 0.00356 D16 3.11991 0.00000 -0.00042 -0.00027 -0.00069 3.11922 D17 -3.13236 -0.00001 0.00052 -0.00020 0.00032 -3.13204 D18 -0.01655 0.00001 0.00026 -0.00009 0.00017 -0.01638 D19 -0.00341 0.00000 -0.00062 0.00070 0.00008 -0.00332 D20 3.14001 0.00003 0.00038 0.00000 0.00038 3.14039 D21 -3.11926 -0.00001 -0.00034 0.00060 0.00025 -3.11901 D22 0.02415 0.00002 0.00066 -0.00010 0.00056 0.02471 D23 -0.00168 0.00002 0.00131 -0.00053 0.00078 -0.00090 D24 -3.11069 0.00001 0.00016 -0.00031 -0.00015 -3.11084 D25 3.13809 0.00000 0.00031 0.00017 0.00048 3.13856 D26 0.02907 -0.00002 -0.00084 0.00039 -0.00045 0.02862 D27 0.68978 -0.00005 -0.00280 -0.00117 -0.00397 0.68581 D28 -2.45149 -0.00005 -0.00238 -0.00169 -0.00407 -2.45556 D29 -2.44993 -0.00002 -0.00177 -0.00189 -0.00366 -2.45359 D30 0.69198 -0.00002 -0.00135 -0.00241 -0.00376 0.68822 D31 0.00623 -0.00003 -0.00124 0.00002 -0.00122 0.00501 D32 -3.12560 -0.00001 -0.00106 0.00008 -0.00097 -3.12657 D33 3.11525 -0.00002 -0.00010 -0.00020 -0.00030 3.11495 D34 -0.01658 0.00001 0.00009 -0.00014 -0.00005 -0.01663 D35 -3.14069 -0.00001 -0.00011 -0.00020 -0.00031 -3.14100 D36 0.02753 -0.00002 -0.00034 -0.00020 -0.00054 0.02699 D37 0.00059 -0.00001 -0.00052 0.00031 -0.00021 0.00038 D38 -3.11438 -0.00001 -0.00075 0.00031 -0.00044 -3.11482 D39 3.14002 0.00002 0.00052 0.00032 0.00084 3.14086 D40 0.02547 0.00001 0.00013 0.00034 0.00046 0.02593 D41 -0.00126 0.00002 0.00093 -0.00019 0.00074 -0.00051 D42 -3.11581 0.00000 0.00054 -0.00017 0.00036 -3.11545 D43 0.00078 -0.00001 -0.00023 -0.00021 -0.00044 0.00034 D44 -3.13172 0.00000 0.00003 -0.00021 -0.00018 -3.13190 D45 3.11562 0.00000 0.00000 -0.00020 -0.00020 3.11541 D46 -0.01688 0.00000 0.00026 -0.00021 0.00005 -0.01683 D47 -0.00148 0.00001 0.00057 -0.00002 0.00055 -0.00092 D48 3.14054 0.00001 0.00022 0.00021 0.00043 3.14098 D49 3.13127 0.00000 0.00031 -0.00001 0.00030 3.13157 D50 -0.00989 0.00000 -0.00004 0.00022 0.00018 -0.00971 D51 0.00081 0.00001 -0.00015 0.00013 -0.00002 0.00079 D52 3.13320 0.00000 -0.00015 0.00013 -0.00002 3.13318 D53 -3.14123 0.00001 0.00021 -0.00011 0.00010 -3.14112 D54 -0.00884 0.00001 0.00021 -0.00010 0.00011 -0.00873 D55 -3.13369 -0.00009 -0.00304 -0.00092 -0.00397 -3.13765 D56 0.00195 0.00009 0.00155 -0.00086 0.00069 0.00265 D57 0.00835 -0.00010 -0.00340 -0.00068 -0.00409 0.00426 D58 -3.13920 0.00008 0.00119 -0.00062 0.00057 -3.13863 D59 0.00056 -0.00002 -0.00061 -0.00002 -0.00063 -0.00007 D60 3.11502 0.00000 -0.00020 -0.00004 -0.00025 3.11477 D61 -3.13194 -0.00002 -0.00061 -0.00003 -0.00064 -3.13258 D62 -0.01748 0.00000 -0.00020 -0.00005 -0.00025 -0.01773 D63 3.13755 0.00010 0.00321 0.00004 0.00325 3.14080 D64 -1.04176 0.00010 0.00303 0.00004 0.00307 -1.03869 D65 1.03562 0.00008 0.00265 0.00003 0.00268 1.03830 D66 0.00192 -0.00008 -0.00139 -0.00002 -0.00142 0.00050 D67 2.10580 -0.00008 -0.00158 -0.00002 -0.00160 2.10420 D68 -2.10001 -0.00010 -0.00195 -0.00004 -0.00199 -2.10200 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.059504 0.001800 NO RMS Displacement 0.010415 0.001200 NO Predicted change in Energy=-5.724788D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000530 -0.003530 -0.000044 2 6 0 0.001391 0.001865 1.504659 3 6 0 1.202292 0.004760 2.212580 4 6 0 1.217368 -0.002935 3.597073 5 6 0 0.025844 -0.018119 4.324862 6 6 0 -1.175364 -0.021195 3.618851 7 6 0 -1.184606 -0.008404 2.231278 8 1 0 -2.132312 0.003072 1.704756 9 1 0 -2.114049 -0.003902 4.160259 10 6 0 0.039768 -0.027891 5.805406 11 6 0 0.969772 0.736441 6.517614 12 6 0 0.983920 0.727361 7.899582 13 6 0 0.068280 -0.047038 8.611157 14 6 0 -0.861087 -0.810051 7.908431 15 6 0 -0.874628 -0.800194 6.522345 16 1 0 -1.585971 -1.417053 5.986803 17 1 0 -1.577352 -1.425624 8.438134 18 6 0 0.121423 -0.026367 10.106967 19 6 0 -0.868568 -0.870448 10.875700 20 1 0 -0.688214 -0.737033 11.938944 21 1 0 -1.891522 -0.575032 10.634455 22 1 0 -0.757059 -1.923899 10.611551 23 8 0 0.939646 0.650064 10.684462 24 1 0 1.695608 1.323785 8.456384 25 1 0 1.670077 1.360727 5.975785 26 1 0 2.164779 -0.021539 4.122892 27 1 0 2.140359 0.007533 1.667971 28 1 0 -0.999038 0.183622 -0.393850 29 1 0 0.671552 0.759922 -0.395106 30 1 0 0.337126 -0.968571 -0.384531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504714 0.000000 3 C 2.518442 1.394031 0.000000 4 C 3.797700 2.420087 1.384597 0.000000 5 C 4.325010 2.820379 2.417910 1.396293 0.000000 6 C 3.804858 2.419730 2.762521 2.392900 1.393327 7 C 2.526035 1.390923 2.387008 2.763133 2.418342 8 H 2.729630 2.143065 3.373051 3.847240 3.394560 9 H 4.666378 3.395192 3.845991 3.378686 2.146262 10 C 5.805641 4.301021 3.776365 2.502818 1.480642 11 C 6.630905 5.158205 4.372956 3.022837 2.503702 12 C 7.994212 6.510510 5.736884 4.370288 3.775219 13 C 8.611586 7.106981 6.498497 5.144258 4.286603 14 C 7.995937 6.512401 6.112624 4.853784 3.775682 15 C 6.628746 5.156343 4.851353 3.683651 2.500285 16 H 6.352480 4.962122 4.903134 3.945789 2.704998 17 H 8.701239 7.252808 6.966344 5.768048 4.633607 18 C 10.107772 8.603191 7.968098 6.601542 5.782901 19 C 10.944717 9.451675 8.950090 7.621162 6.666327 20 H 11.981250 10.483121 9.936118 8.588187 7.681209 21 H 10.816424 9.341794 8.990875 7.714742 6.617962 22 H 10.810463 9.339127 8.837506 7.536005 6.615694 23 O 10.745687 9.250366 8.500482 7.122824 6.459569 24 H 8.726386 7.276285 6.400647 5.059822 4.653847 25 H 6.353160 4.962054 4.027305 2.778990 2.707446 26 H 4.656983 3.396460 2.139245 1.083707 2.148452 27 H 2.714001 2.145201 1.084700 2.138564 3.395717 28 H 1.089554 2.153655 3.416332 4.568887 4.832941 29 H 1.091158 2.152411 2.766221 4.100897 4.827046 30 H 1.092313 2.150234 2.905318 4.190520 4.814420 6 7 8 9 10 6 C 0.000000 7 C 1.387664 0.000000 8 H 2.140117 1.084206 0.000000 9 H 1.083767 2.141227 2.455580 0.000000 10 C 2.501522 3.778077 4.640498 2.710353 0.000000 11 C 3.684894 4.854773 5.772725 3.951605 1.398695 12 C 4.852576 6.113389 6.972185 4.910671 2.418139 13 C 5.144943 6.501852 7.248689 4.957309 2.805961 14 C 4.372820 5.742593 6.384572 4.033433 2.417856 15 C 3.021185 4.374503 5.043428 2.783828 1.395197 16 H 2.779247 4.031049 4.544356 2.368993 2.146091 17 H 5.035822 6.378701 6.905616 4.539774 3.391164 18 C 6.616443 7.983265 8.699272 6.353044 4.302335 19 C 7.312811 8.693045 9.298725 6.884713 5.219469 20 H 8.365027 9.747620 10.362035 7.942193 6.217164 21 H 7.073777 8.451875 8.951632 6.503148 5.229623 22 H 7.259002 8.607027 9.216048 6.866366 5.227697 23 O 7.405857 8.740845 9.512657 7.233115 5.007454 24 H 5.783871 6.987296 7.872848 5.893465 3.405365 25 H 3.944791 4.903577 5.877336 4.413384 2.148300 26 H 3.377959 3.846656 4.930820 4.279027 2.710454 27 H 3.847177 3.372382 4.272832 4.930681 4.640270 28 H 4.021792 2.638675 2.391873 4.692368 6.289248 29 H 4.486991 3.306590 3.583838 5.393917 6.282209 30 H 4.383175 3.174909 3.377475 5.252996 6.268064 11 12 13 14 15 11 C 0.000000 12 C 1.382070 0.000000 13 C 2.410280 1.394428 0.000000 14 C 2.770930 2.401617 1.392745 0.000000 15 C 2.400641 2.772076 2.412355 1.386187 0.000000 16 H 3.383950 3.855071 3.391272 2.141626 1.083203 17 H 3.853668 3.389026 2.153727 1.082844 2.134299 18 C 3.766301 2.486876 1.496896 2.532400 3.800058 19 C 4.995447 3.852529 2.585313 2.967893 4.353926 20 H 5.857547 4.610523 3.481744 4.034880 5.420174 21 H 5.182214 4.176593 2.865892 2.923738 4.241960 22 H 5.178772 4.173124 2.864502 2.925464 4.242422 23 O 4.167852 2.786305 2.354533 3.616757 4.766347 24 H 2.151892 1.082705 2.133379 3.374937 3.854595 25 H 1.083393 2.138448 3.390095 3.854114 3.382873 26 H 2.781595 4.027240 4.953835 4.909982 3.949895 27 H 5.041886 6.378752 7.245987 6.972837 5.771266 28 H 7.207646 8.544518 9.070972 8.362672 6.986925 29 H 6.919190 8.300631 9.062444 8.588511 7.257807 30 H 7.137711 8.480629 9.046763 8.380577 7.014388 16 17 18 19 20 16 H 0.000000 17 H 2.451361 0.000000 18 C 4.671718 2.762021 0.000000 19 C 4.971394 2.598523 1.511127 0.000000 20 H 6.057753 3.677009 2.125253 1.086653 0.000000 21 H 4.733184 2.376139 2.152029 1.091744 1.782101 22 H 4.725705 2.375900 2.151038 1.091773 1.781954 23 O 5.720115 3.961029 1.208532 2.370267 2.479454 24 H 4.937588 4.274558 2.650545 4.152438 4.696573 25 H 4.279957 4.936873 4.624827 5.952481 6.746955 26 H 4.414719 5.881863 6.323327 7.451325 8.351177 27 H 5.879395 7.855598 8.677205 9.726600 10.679330 28 H 6.604497 8.996002 10.562513 11.319489 12.371015 29 H 7.110864 9.373383 10.545824 11.491786 12.498745 30 H 6.670333 9.039555 10.535929 11.325023 12.368225 21 22 23 24 25 21 H 0.000000 22 H 1.762661 0.000000 23 O 3.085267 3.083733 0.000000 24 H 4.606191 4.605190 2.447389 0.000000 25 H 6.175384 6.178195 4.817698 2.481006 0.000000 26 H 7.691579 7.366058 6.708666 4.561707 2.364021 27 H 9.848517 9.597556 9.118754 6.929132 4.539775 28 H 11.090338 11.207991 11.256335 9.321359 7.005855 29 H 11.401871 11.418858 11.083356 8.928354 6.476594 30 H 11.248992 11.091606 11.202930 9.233751 6.903333 26 27 28 29 30 26 H 0.000000 27 H 2.455215 0.000000 28 H 5.518405 3.760043 0.000000 29 H 4.822107 2.641925 1.767200 0.000000 30 H 4.955205 2.901240 1.764361 1.760580 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.789422 0.050199 0.026891 2 6 0 -4.284985 0.033736 0.003191 3 6 0 -3.579684 -1.064146 0.493629 4 6 0 -2.195269 -1.086089 0.488886 5 6 0 -1.464864 -0.003476 -0.005171 6 6 0 -2.168251 1.094745 -0.495597 7 6 0 -3.555836 1.109283 -0.493003 8 1 0 -4.080504 1.969670 -0.892954 9 1 0 -1.625225 1.935660 -0.910971 10 6 0 0.015625 -0.024300 -0.009760 11 6 0 0.714127 -1.194574 -0.324248 12 6 0 2.096039 -1.215074 -0.328087 13 6 0 2.821276 -0.065429 -0.016998 14 6 0 2.132233 1.103638 0.296436 15 6 0 0.746189 1.123295 0.299877 16 1 0 0.221624 2.031821 0.569580 17 1 0 2.672776 2.007274 0.549034 18 6 0 4.316480 -0.134734 -0.033030 19 6 0 5.100088 1.111114 0.309504 20 1 0 6.160790 0.882696 0.249915 21 1 0 4.856475 1.918749 -0.383521 22 1 0 4.851855 1.452551 1.316365 23 8 0 4.881862 -1.165601 -0.312682 24 1 0 2.642175 -2.115544 -0.579363 25 1 0 0.161359 -2.087258 -0.591277 26 1 0 -1.671193 -1.943222 0.895196 27 1 0 -4.126216 -1.912865 0.890561 28 1 0 -6.183973 0.882168 -0.555592 29 1 0 -6.197510 -0.876260 -0.380250 30 1 0 -6.159802 0.150247 1.049611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2386665 0.2035745 0.1904240 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.3847459166 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.40D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-13362/124593/Gau-24281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000525 0.000010 0.000020 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -655.174586201 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035522 0.000003998 0.000051847 2 6 0.000031207 0.000003716 -0.000022832 3 6 -0.000018308 0.000001398 -0.000039518 4 6 -0.000059159 0.000019165 0.000046328 5 6 0.000103077 -0.000024969 0.000022901 6 6 -0.000050210 -0.000003059 -0.000066542 7 6 -0.000029623 -0.000001160 0.000069212 8 1 0.000002408 -0.000002268 -0.000004442 9 1 0.000005476 0.000003897 -0.000003305 10 6 -0.000021609 0.000018797 -0.000022106 11 6 0.000002575 -0.000020442 -0.000010568 12 6 -0.000012891 -0.000006363 0.000014061 13 6 -0.000001305 0.000017687 -0.000005300 14 6 -0.000000687 -0.000006460 -0.000014102 15 6 0.000002711 0.000005810 0.000010969 16 1 0.000007282 -0.000008316 0.000011610 17 1 0.000003167 0.000000470 -0.000006323 18 6 0.000032730 -0.000025892 0.000021162 19 6 0.000012762 0.000011605 -0.000004242 20 1 0.000000729 -0.000004841 0.000002171 21 1 -0.000001772 -0.000003299 -0.000000454 22 1 0.000004009 0.000001586 0.000003715 23 8 -0.000014283 0.000000605 -0.000009688 24 1 0.000004306 0.000003084 -0.000005257 25 1 -0.000002067 0.000004768 0.000006536 26 1 0.000008781 0.000001460 -0.000013171 27 1 -0.000000198 0.000010349 0.000002421 28 1 -0.000048334 0.000013557 -0.000015885 29 1 0.000024245 -0.000014423 -0.000005044 30 1 -0.000020540 -0.000000458 -0.000014155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103077 RMS 0.000023276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054598 RMS 0.000011182 Search for a local minimum. Step number 7 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.39D-06 DEPred=-5.72D-07 R= 2.43D+00 TightC=F SS= 1.41D+00 RLast= 8.15D-02 DXNew= 8.4853D-01 2.4452D-01 Trust test= 2.43D+00 RLast= 8.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00029 0.00624 0.00791 0.01005 0.01595 Eigenvalues --- 0.01731 0.01816 0.01850 0.02112 0.02162 Eigenvalues --- 0.02178 0.02195 0.02203 0.02206 0.02222 Eigenvalues --- 0.02223 0.02230 0.02233 0.02238 0.02245 Eigenvalues --- 0.02263 0.02351 0.03384 0.06937 0.07189 Eigenvalues --- 0.07323 0.07468 0.14406 0.15900 0.15994 Eigenvalues --- 0.15995 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16023 0.16190 Eigenvalues --- 0.16560 0.21418 0.22004 0.22889 0.22968 Eigenvalues --- 0.23640 0.24057 0.24291 0.24879 0.24997 Eigenvalues --- 0.25001 0.25005 0.25185 0.31248 0.32214 Eigenvalues --- 0.32676 0.33953 0.34030 0.34302 0.34459 Eigenvalues --- 0.34542 0.34725 0.35203 0.35435 0.35476 Eigenvalues --- 0.35504 0.35511 0.35554 0.35651 0.35679 Eigenvalues --- 0.35740 0.41641 0.42669 0.42761 0.42894 Eigenvalues --- 0.43292 0.46390 0.46507 0.46660 0.47296 Eigenvalues --- 0.47978 0.48219 0.48496 1.00618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.43235146D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32724 0.63215 -4.00556 2.85190 0.19427 Iteration 1 RMS(Cart)= 0.01006227 RMS(Int)= 0.00016545 Iteration 2 RMS(Cart)= 0.00017114 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84350 -0.00002 -0.00008 -0.00005 -0.00013 2.84337 R2 2.05896 0.00005 0.00024 -0.00009 0.00015 2.05911 R3 2.06199 0.00001 -0.00009 -0.00005 -0.00014 2.06185 R4 2.06417 0.00000 0.00017 -0.00005 0.00012 2.06430 R5 2.63434 -0.00003 0.00005 -0.00024 -0.00018 2.63415 R6 2.62846 0.00003 -0.00005 0.00024 0.00019 2.62866 R7 2.61651 0.00002 0.00009 0.00013 0.00022 2.61673 R8 2.04979 0.00000 -0.00011 0.00004 -0.00007 2.04972 R9 2.63861 -0.00004 -0.00025 -0.00005 -0.00029 2.63832 R10 2.04791 0.00000 0.00007 -0.00006 0.00002 2.04792 R11 2.63301 0.00005 0.00021 0.00013 0.00033 2.63334 R12 2.79801 -0.00001 -0.00002 0.00002 0.00000 2.79801 R13 2.62230 -0.00004 -0.00014 -0.00013 -0.00027 2.62204 R14 2.04802 -0.00001 -0.00004 0.00000 -0.00004 2.04798 R15 2.04885 0.00000 0.00008 -0.00004 0.00004 2.04889 R16 2.64315 -0.00001 0.00003 -0.00002 0.00000 2.64316 R17 2.63654 0.00000 -0.00003 0.00003 0.00000 2.63654 R18 2.61173 0.00000 -0.00004 0.00004 0.00000 2.61174 R19 2.04732 0.00000 0.00000 -0.00003 -0.00003 2.04729 R20 2.63509 -0.00001 -0.00002 -0.00003 -0.00006 2.63503 R21 2.04602 0.00000 0.00002 -0.00001 0.00001 2.04602 R22 2.63191 0.00001 0.00001 -0.00001 0.00000 2.63191 R23 2.82872 0.00001 0.00003 0.00000 0.00004 2.82876 R24 2.61951 -0.00001 0.00004 -0.00005 -0.00001 2.61951 R25 2.04628 0.00000 -0.00001 0.00000 -0.00001 2.04627 R26 2.04696 -0.00001 0.00000 -0.00002 -0.00002 2.04694 R27 2.85562 -0.00001 0.00003 -0.00007 -0.00005 2.85557 R28 2.28379 -0.00002 -0.00004 0.00001 -0.00003 2.28376 R29 2.05348 0.00000 -0.00001 0.00001 0.00000 2.05348 R30 2.06310 0.00001 0.00006 -0.00003 0.00003 2.06313 R31 2.06315 0.00000 0.00001 -0.00003 -0.00002 2.06313 A1 1.94120 0.00000 -0.00016 0.00000 -0.00015 1.94104 A2 1.93774 0.00000 0.00008 0.00000 0.00008 1.93781 A3 1.93346 0.00002 0.00034 -0.00005 0.00028 1.93374 A4 1.88959 0.00001 0.00003 0.00002 0.00005 1.88964 A5 1.88370 -0.00001 -0.00070 0.00008 -0.00062 1.88308 A6 1.87581 -0.00001 0.00040 -0.00005 0.00035 1.87617 A7 2.10473 0.00000 0.00031 0.00017 0.00048 2.10522 A8 2.11915 0.00001 -0.00038 -0.00009 -0.00047 2.11868 A9 2.05926 0.00000 0.00006 -0.00009 -0.00002 2.05924 A10 2.11432 0.00000 -0.00018 0.00013 -0.00005 2.11427 A11 2.08293 0.00000 0.00001 0.00003 0.00003 2.08297 A12 2.08592 -0.00001 0.00018 -0.00016 0.00002 2.08594 A13 2.10826 0.00001 0.00013 -0.00003 0.00010 2.10836 A14 2.08838 -0.00002 -0.00007 -0.00012 -0.00019 2.08819 A15 2.08626 0.00001 -0.00005 0.00014 0.00010 2.08635 A16 2.06190 -0.00001 0.00002 -0.00010 -0.00008 2.06182 A17 2.10975 0.00002 0.00003 0.00019 0.00023 2.10998 A18 2.11153 -0.00001 -0.00005 -0.00010 -0.00015 2.11138 A19 2.10877 0.00000 -0.00011 0.00011 0.00000 2.10877 A20 2.08695 0.00000 0.00010 -0.00010 0.00000 2.08695 A21 2.08703 0.00000 0.00000 -0.00001 -0.00002 2.08702 A22 2.11385 0.00000 0.00008 -0.00003 0.00005 2.11390 A23 2.08466 -0.00001 0.00005 -0.00013 -0.00008 2.08458 A24 2.08463 0.00001 -0.00013 0.00016 0.00003 2.08465 A25 2.10808 0.00000 -0.00013 0.00006 -0.00006 2.10802 A26 2.10751 0.00002 0.00005 0.00009 0.00014 2.10766 A27 2.06759 -0.00001 0.00007 -0.00016 -0.00008 2.06750 A28 2.10874 0.00001 -0.00006 0.00011 0.00004 2.10879 A29 2.08291 0.00000 0.00001 0.00003 0.00004 2.08295 A30 2.09123 -0.00001 0.00005 -0.00014 -0.00009 2.09114 A31 2.10272 0.00000 0.00005 -0.00002 0.00003 2.10274 A32 2.11454 -0.00001 -0.00007 0.00000 -0.00007 2.11446 A33 2.06590 0.00000 0.00002 0.00002 0.00005 2.06594 A34 2.07709 -0.00001 -0.00001 -0.00004 -0.00005 2.07704 A35 2.07025 -0.00001 -0.00002 -0.00002 -0.00003 2.07022 A36 2.13584 0.00002 0.00003 0.00006 0.00008 2.13592 A37 2.10267 0.00000 0.00001 0.00001 0.00002 2.10269 A38 2.10135 0.00000 -0.00002 0.00003 0.00001 2.10136 A39 2.07913 -0.00001 0.00001 -0.00004 -0.00003 2.07910 A40 2.10756 0.00001 -0.00006 0.00010 0.00004 2.10760 A41 2.08469 0.00001 0.00002 0.00004 0.00006 2.08475 A42 2.09063 -0.00001 0.00005 -0.00015 -0.00010 2.09053 A43 2.06846 0.00001 0.00006 -0.00005 0.00002 2.06847 A44 2.10513 -0.00001 0.00000 -0.00002 -0.00002 2.10511 A45 2.10959 0.00000 -0.00006 0.00006 0.00000 2.10960 A46 1.89699 0.00001 0.00000 0.00004 0.00004 1.89704 A47 1.92868 0.00000 0.00002 -0.00010 -0.00008 1.92860 A48 1.92728 0.00000 0.00014 0.00000 0.00014 1.92742 A49 1.91612 0.00000 -0.00011 0.00006 -0.00005 1.91607 A50 1.91585 0.00000 0.00005 -0.00004 0.00000 1.91585 A51 1.87898 0.00000 -0.00010 0.00005 -0.00005 1.87893 D1 -2.95456 0.00001 0.03626 0.00135 0.03761 -2.91695 D2 0.19758 0.00001 0.03700 0.00157 0.03857 0.23615 D3 -0.84921 0.00002 0.03625 0.00138 0.03762 -0.81159 D4 2.30293 0.00002 0.03698 0.00160 0.03858 2.34151 D5 1.23361 0.00002 0.03702 0.00128 0.03830 1.27192 D6 -1.89743 0.00002 0.03776 0.00150 0.03926 -1.85817 D7 -3.13091 0.00000 0.00105 0.00002 0.00107 -3.12984 D8 0.00470 0.00001 0.00153 0.00029 0.00182 0.00652 D9 0.00049 0.00000 0.00033 -0.00019 0.00014 0.00063 D10 3.13610 0.00001 0.00081 0.00008 0.00089 3.13699 D11 3.12657 0.00000 -0.00068 -0.00035 -0.00103 3.12554 D12 -0.02503 0.00000 -0.00170 0.00004 -0.00165 -0.02669 D13 -0.00474 -0.00001 0.00003 -0.00013 -0.00010 -0.00484 D14 3.12684 0.00000 -0.00098 0.00026 -0.00073 3.12612 D15 0.00356 0.00001 -0.00042 0.00026 -0.00016 0.00340 D16 3.11922 0.00000 0.00041 0.00002 0.00043 3.11965 D17 -3.13204 0.00000 -0.00090 -0.00001 -0.00091 -3.13295 D18 -0.01638 0.00000 -0.00007 -0.00025 -0.00032 -0.01670 D19 -0.00332 -0.00001 0.00014 0.00000 0.00014 -0.00319 D20 3.14039 0.00000 0.00150 -0.00012 0.00138 -3.14141 D21 -3.11901 0.00000 -0.00069 0.00024 -0.00045 -3.11946 D22 0.02471 0.00000 0.00067 0.00012 0.00080 0.02550 D23 -0.00090 0.00000 0.00022 -0.00032 -0.00010 -0.00100 D24 -3.11084 0.00001 0.00055 0.00013 0.00068 -3.11016 D25 3.13856 -0.00001 -0.00114 -0.00020 -0.00135 3.13722 D26 0.02862 0.00000 -0.00082 0.00025 -0.00057 0.02805 D27 0.68581 0.00000 -0.00144 -0.00015 -0.00159 0.68422 D28 -2.45556 0.00000 -0.00167 -0.00025 -0.00191 -2.45747 D29 -2.45359 0.00001 -0.00004 -0.00027 -0.00031 -2.45390 D30 0.68822 0.00001 -0.00027 -0.00037 -0.00063 0.68759 D31 0.00501 0.00001 -0.00031 0.00039 0.00009 0.00510 D32 -3.12657 0.00000 0.00070 0.00000 0.00071 -3.12586 D33 3.11495 0.00000 -0.00063 -0.00006 -0.00069 3.11426 D34 -0.01663 0.00000 0.00038 -0.00045 -0.00007 -0.01670 D35 -3.14100 0.00000 -0.00040 -0.00015 -0.00055 -3.14155 D36 0.02699 0.00000 -0.00043 0.00018 -0.00025 0.02674 D37 0.00038 0.00000 -0.00018 -0.00006 -0.00024 0.00014 D38 -3.11482 0.00000 -0.00021 0.00027 0.00006 -3.11476 D39 3.14086 0.00000 0.00056 0.00007 0.00062 3.14148 D40 0.02593 0.00000 0.00016 0.00040 0.00056 0.02649 D41 -0.00051 0.00000 0.00033 -0.00003 0.00031 -0.00021 D42 -3.11545 0.00001 -0.00006 0.00031 0.00024 -3.11520 D43 0.00034 0.00000 -0.00012 0.00009 -0.00003 0.00032 D44 -3.13190 0.00000 0.00012 0.00001 0.00013 -3.13177 D45 3.11541 0.00000 -0.00009 -0.00023 -0.00032 3.11509 D46 -0.01683 0.00000 0.00015 -0.00032 -0.00017 -0.01700 D47 -0.00092 0.00000 0.00027 -0.00004 0.00022 -0.00070 D48 3.14098 0.00000 0.00036 -0.00001 0.00036 3.14133 D49 3.13157 0.00000 0.00003 0.00004 0.00007 3.13164 D50 -0.00971 0.00000 0.00013 0.00008 0.00021 -0.00951 D51 0.00079 0.00000 -0.00012 -0.00004 -0.00016 0.00063 D52 3.13318 0.00000 -0.00005 -0.00002 -0.00007 3.13311 D53 -3.14112 0.00000 -0.00021 -0.00008 -0.00029 -3.14142 D54 -0.00873 0.00000 -0.00015 -0.00006 -0.00021 -0.00894 D55 -3.13765 0.00000 -0.00071 -0.00045 -0.00116 -3.13882 D56 0.00265 0.00001 -0.00009 -0.00040 -0.00049 0.00216 D57 0.00426 -0.00001 -0.00061 -0.00041 -0.00103 0.00323 D58 -3.13863 0.00001 0.00001 -0.00036 -0.00035 -3.13898 D59 -0.00007 0.00000 -0.00019 0.00008 -0.00011 -0.00018 D60 3.11477 0.00000 0.00021 -0.00025 -0.00005 3.11473 D61 -3.13258 0.00000 -0.00025 0.00006 -0.00020 -3.13277 D62 -0.01773 0.00000 0.00014 -0.00027 -0.00013 -0.01786 D63 3.14080 0.00001 0.00019 0.00029 0.00048 3.14128 D64 -1.03869 0.00001 0.00007 0.00032 0.00039 -1.03829 D65 1.03830 0.00001 0.00005 0.00032 0.00036 1.03866 D66 0.00050 0.00000 -0.00043 0.00024 -0.00019 0.00031 D67 2.10420 0.00000 -0.00055 0.00027 -0.00028 2.10392 D68 -2.10200 0.00000 -0.00057 0.00027 -0.00031 -2.10231 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.068803 0.001800 NO RMS Displacement 0.010063 0.001200 NO Predicted change in Energy=-2.742594D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001100 -0.002240 -0.000068 2 6 0 0.001721 0.002862 1.504565 3 6 0 1.202615 0.008505 2.212289 4 6 0 1.217827 -0.000697 3.596891 5 6 0 0.026617 -0.020011 4.324797 6 6 0 -1.174802 -0.025812 3.618816 7 6 0 -1.184221 -0.011543 2.231399 8 1 0 -2.132010 -0.001580 1.704954 9 1 0 -2.113454 -0.011103 4.160315 10 6 0 0.040486 -0.029643 5.805345 11 6 0 0.969024 0.736550 6.517469 12 6 0 0.982811 0.728199 7.899447 13 6 0 0.068258 -0.047280 8.611186 14 6 0 -0.859504 -0.812345 7.908565 15 6 0 -0.872631 -0.803279 6.522474 16 1 0 -1.582699 -1.421775 5.987152 17 1 0 -1.574885 -1.428860 8.438353 18 6 0 0.120729 -0.025343 10.107020 19 6 0 -0.869045 -0.869391 10.876019 20 1 0 -0.689586 -0.734627 11.939247 21 1 0 -1.892071 -0.575018 10.633729 22 1 0 -0.756628 -1.923059 10.613172 23 8 0 0.937821 0.652609 10.684299 24 1 0 1.693327 1.326188 8.456072 25 1 0 1.668298 1.361935 5.975605 26 1 0 2.165443 -0.016691 4.122443 27 1 0 2.140583 0.015361 1.667619 28 1 0 -0.992720 0.220031 -0.393244 29 1 0 0.697193 0.737058 -0.395404 30 1 0 0.301506 -0.978678 -0.385152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504645 0.000000 3 C 2.518645 1.393934 0.000000 4 C 3.797881 2.420072 1.384716 0.000000 5 C 4.324991 2.820434 2.417949 1.396138 0.000000 6 C 3.804531 2.419728 2.762536 2.392861 1.393503 7 C 2.525729 1.391026 2.386997 2.763064 2.418371 8 H 2.729080 2.143125 3.373013 3.847185 3.394642 9 H 4.665930 3.395168 3.845973 3.378607 2.146401 10 C 5.805627 4.301077 3.776513 2.502846 1.480644 11 C 6.630629 5.157826 4.372549 3.022451 2.503662 12 C 7.993995 6.510235 5.736727 4.370184 3.775214 13 C 8.611651 7.107109 6.498905 5.144593 4.286678 14 C 7.996225 6.512870 6.113403 4.854339 3.775764 15 C 6.629086 5.156914 4.852147 3.684181 2.500388 16 H 6.353215 4.963221 4.904413 3.946613 2.705229 17 H 8.701666 7.253476 6.967381 5.768764 4.633682 18 C 10.107849 8.603324 7.968588 6.601971 5.782991 19 C 10.945070 9.452154 8.951129 7.622032 6.666496 20 H 11.981555 10.483529 9.937121 8.589050 7.681372 21 H 10.815798 9.341414 8.991008 7.714817 6.617553 22 H 10.812088 9.340823 8.839933 7.538047 6.616549 23 O 10.745515 9.250187 8.500584 7.122960 6.459564 24 H 8.725945 7.275724 6.400149 5.059483 4.653773 25 H 6.352679 4.961326 4.026311 2.778124 2.707408 26 H 4.657169 3.396374 2.139243 1.083715 2.148380 27 H 2.714461 2.145104 1.084664 2.138650 3.395688 28 H 1.089633 2.153545 3.413655 4.566882 4.832864 29 H 1.091084 2.152349 2.754324 4.093135 4.827331 30 H 1.092379 2.150424 2.921169 4.201518 4.814378 6 7 8 9 10 6 C 0.000000 7 C 1.387523 0.000000 8 H 2.140024 1.084227 0.000000 9 H 1.083746 2.141072 2.455450 0.000000 10 C 2.501569 3.778006 4.640446 2.710337 0.000000 11 C 3.685020 4.854535 5.772482 3.951814 1.398697 12 C 4.852589 6.113102 6.971831 4.910655 2.418173 13 C 5.144844 6.501667 7.248401 4.956958 2.806034 14 C 4.372642 5.742556 6.384466 4.032835 2.417879 15 C 3.021091 4.374616 5.043536 2.783340 1.395195 16 H 2.779228 4.031529 4.544878 2.368340 2.146117 17 H 5.035528 6.378690 6.905518 4.538910 3.391159 18 C 6.616282 7.983013 8.698857 6.352565 4.302426 19 C 7.312463 8.692796 9.298205 6.883742 5.219594 20 H 8.364653 9.747299 10.361405 7.941201 6.217295 21 H 7.072843 8.450900 8.950387 6.501700 5.229292 22 H 7.259162 8.607605 9.216296 6.865560 5.228347 23 O 7.405706 8.740462 9.512122 7.232784 5.007481 24 H 5.783866 6.986871 7.872342 5.893510 3.405365 25 H 3.945062 4.903304 5.877072 4.413860 2.148313 26 H 3.378011 3.846600 4.930780 4.279069 2.710677 27 H 3.847160 3.372372 4.272790 4.930625 4.640389 28 H 4.023707 2.641788 2.397817 4.695142 6.289066 29 H 4.494473 3.316657 3.600205 5.405002 6.282386 30 H 4.372551 3.160550 3.353396 5.237318 6.268258 11 12 13 14 15 11 C 0.000000 12 C 1.382072 0.000000 13 C 2.410274 1.394398 0.000000 14 C 2.770873 2.401558 1.392746 0.000000 15 C 2.400582 2.772029 2.412369 1.386183 0.000000 16 H 3.383917 3.855010 3.391232 2.141552 1.083191 17 H 3.853605 3.388972 2.153730 1.082837 2.134269 18 C 3.766293 2.486843 1.496915 2.532476 3.800121 19 C 4.995449 3.852486 2.585319 2.968018 4.354049 20 H 5.857561 4.610505 3.481776 4.035010 5.420300 21 H 5.181667 4.176077 2.865672 2.923873 4.241907 22 H 5.179400 4.173622 2.864775 2.925606 4.242779 23 O 4.167792 2.786241 2.354523 3.616789 4.766354 24 H 2.151852 1.082708 2.133383 3.374912 3.854552 25 H 1.083378 2.138383 3.390030 3.854038 3.382830 26 H 2.781176 4.027311 4.954587 4.911017 3.950793 27 H 5.041201 6.378420 7.246487 6.973881 5.772282 28 H 7.202304 8.539887 9.070661 8.366814 6.992048 29 H 6.918215 8.299771 9.062527 8.589520 7.259064 30 H 7.143792 8.485999 9.047431 8.376238 7.008899 16 17 18 19 20 16 H 0.000000 17 H 2.451223 0.000000 18 C 4.671724 2.762140 0.000000 19 C 4.971464 2.598737 1.511102 0.000000 20 H 6.057826 3.677224 2.125264 1.086655 0.000000 21 H 4.733221 2.376832 2.151959 1.091760 1.782084 22 H 4.725859 2.375630 2.151109 1.091761 1.781948 23 O 5.720077 3.961121 1.208515 2.370234 2.479470 24 H 4.937531 4.274554 2.650534 4.152404 4.696566 25 H 4.279972 4.936791 4.624728 5.952394 6.746867 26 H 4.415877 5.883141 6.324246 7.452920 8.352787 27 H 5.881033 7.857055 8.677843 9.728067 10.680762 28 H 6.614609 9.003047 10.561985 11.322474 12.373099 29 H 7.113050 9.374902 10.545827 11.492552 12.499305 30 H 6.659792 9.032040 10.536945 11.322373 12.366594 21 22 23 24 25 21 H 0.000000 22 H 1.762630 0.000000 23 O 3.085112 3.083875 0.000000 24 H 4.605632 4.605754 2.447344 0.000000 25 H 6.174636 6.178874 4.817524 2.480851 0.000000 26 H 7.692333 7.369010 6.709171 4.561421 2.362620 27 H 9.848957 9.600741 9.118839 6.928304 4.538177 28 H 11.092117 11.215604 11.252825 9.313905 6.996227 29 H 11.404718 11.418343 11.082637 8.926812 6.474818 30 H 11.242351 11.089393 11.207084 9.242122 6.914175 26 27 28 29 30 26 H 0.000000 27 H 2.455159 0.000000 28 H 5.515565 3.755880 0.000000 29 H 4.809869 2.619215 1.767237 0.000000 30 H 4.971730 2.929879 1.764083 1.760802 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.789444 0.050632 0.024816 2 6 0 -4.285073 0.033325 0.001913 3 6 0 -3.580128 -1.064829 0.491976 4 6 0 -2.195583 -1.086370 0.488809 5 6 0 -1.464881 -0.003291 -0.003346 6 6 0 -2.168080 1.095391 -0.493508 7 6 0 -3.555530 1.109571 -0.492471 8 1 0 -4.080006 1.969951 -0.892743 9 1 0 -1.624831 1.936540 -0.908061 10 6 0 0.015608 -0.024237 -0.007927 11 6 0 0.713943 -1.194601 -0.322461 12 6 0 2.095854 -1.215183 -0.326963 13 6 0 2.821325 -0.065541 -0.016543 14 6 0 2.132473 1.103566 0.297170 15 6 0 0.746436 1.123284 0.301355 16 1 0 0.222155 2.031882 0.571326 17 1 0 2.673156 2.007230 0.549338 18 6 0 4.316533 -0.134902 -0.033757 19 6 0 5.100466 1.111319 0.306555 20 1 0 6.161122 0.882960 0.245881 21 1 0 4.855935 1.918178 -0.387076 22 1 0 4.853478 1.453922 1.313313 23 8 0 4.881626 -1.165944 -0.313277 24 1 0 2.641748 -2.115755 -0.578412 25 1 0 0.161084 -2.087270 -0.589285 26 1 0 -1.671907 -1.944053 0.894495 27 1 0 -4.126875 -1.914386 0.886713 28 1 0 -6.183809 0.860529 -0.588246 29 1 0 -6.197526 -0.890205 -0.347686 30 1 0 -6.160245 0.189227 1.042946 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2387750 0.2035763 0.1904123 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.3833166628 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.40D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-13362/124593/Gau-24281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000388 0.000000 0.000019 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -655.174588336 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024722 0.000029355 -0.000013722 2 6 0.000089462 0.000001154 -0.000001383 3 6 -0.000060256 0.000005392 -0.000036648 4 6 -0.000002310 0.000000522 0.000038823 5 6 0.000027249 0.000000824 0.000013307 6 6 -0.000008100 0.000002506 -0.000045459 7 6 -0.000054401 -0.000003326 0.000059337 8 1 0.000002651 -0.000001923 -0.000002145 9 1 -0.000002499 -0.000002096 0.000006310 10 6 0.000002152 0.000007059 -0.000019942 11 6 -0.000009636 -0.000006198 -0.000003886 12 6 0.000004818 0.000005765 -0.000000528 13 6 0.000005835 -0.000003974 0.000004989 14 6 -0.000000431 -0.000005938 -0.000008035 15 6 -0.000000009 -0.000002731 0.000011080 16 1 -0.000000967 -0.000006111 0.000002089 17 1 0.000001860 -0.000003972 -0.000001816 18 6 -0.000018765 0.000010052 0.000000215 19 6 -0.000000690 -0.000002424 0.000000914 20 1 0.000005453 -0.000006419 -0.000000093 21 1 0.000006783 -0.000003938 -0.000001947 22 1 0.000009440 -0.000005943 0.000002020 23 8 0.000017284 -0.000003433 0.000002007 24 1 0.000001189 -0.000000362 -0.000002035 25 1 0.000002793 0.000006114 0.000000415 26 1 -0.000000742 0.000003880 -0.000007615 27 1 0.000007525 0.000004993 0.000003830 28 1 -0.000013958 0.000000545 0.000004372 29 1 0.000006597 -0.000007005 -0.000003710 30 1 0.000006397 -0.000012368 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089462 RMS 0.000017827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049016 RMS 0.000007845 Search for a local minimum. Step number 8 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.14D-06 DEPred=-2.74D-06 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 9.40D-02 DXNew= 8.4853D-01 2.8215D-01 Trust test= 7.78D-01 RLast= 9.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00037 0.00623 0.00789 0.01001 0.01602 Eigenvalues --- 0.01732 0.01817 0.01860 0.02126 0.02163 Eigenvalues --- 0.02180 0.02195 0.02203 0.02207 0.02223 Eigenvalues --- 0.02228 0.02230 0.02232 0.02238 0.02245 Eigenvalues --- 0.02263 0.02358 0.03564 0.06985 0.07190 Eigenvalues --- 0.07322 0.07469 0.14422 0.15886 0.15994 Eigenvalues --- 0.15995 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16010 0.16019 0.16208 Eigenvalues --- 0.16589 0.21516 0.22004 0.22892 0.22968 Eigenvalues --- 0.23552 0.24060 0.24307 0.24851 0.24998 Eigenvalues --- 0.25001 0.25005 0.25208 0.31248 0.32360 Eigenvalues --- 0.32724 0.33963 0.34038 0.34454 0.34545 Eigenvalues --- 0.34692 0.34903 0.35203 0.35461 0.35486 Eigenvalues --- 0.35506 0.35537 0.35561 0.35658 0.35686 Eigenvalues --- 0.35737 0.41220 0.42653 0.42751 0.42895 Eigenvalues --- 0.43189 0.46380 0.46498 0.46662 0.47298 Eigenvalues --- 0.48022 0.48354 0.48796 1.00681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.66001995D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25434 -0.33193 -0.00966 0.26173 -0.17448 Iteration 1 RMS(Cart)= 0.00196966 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84337 0.00001 0.00000 0.00003 0.00003 2.84340 R2 2.05911 0.00001 0.00002 0.00000 0.00002 2.05913 R3 2.06185 0.00000 -0.00003 -0.00001 -0.00003 2.06182 R4 2.06430 0.00002 0.00003 0.00005 0.00008 2.06437 R5 2.63415 -0.00004 -0.00005 -0.00007 -0.00012 2.63403 R6 2.62866 0.00005 0.00005 0.00010 0.00015 2.62881 R7 2.61673 0.00002 0.00003 0.00006 0.00009 2.61683 R8 2.04972 0.00001 0.00000 0.00001 0.00001 2.04972 R9 2.63832 -0.00001 -0.00002 -0.00006 -0.00008 2.63823 R10 2.04792 0.00000 -0.00001 0.00000 -0.00001 2.04792 R11 2.63334 0.00002 0.00003 0.00005 0.00009 2.63342 R12 2.79801 -0.00001 0.00000 -0.00006 -0.00005 2.79796 R13 2.62204 -0.00003 -0.00004 -0.00008 -0.00012 2.62192 R14 2.04798 0.00000 0.00000 0.00001 0.00001 2.04799 R15 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R16 2.64316 0.00000 0.00000 -0.00001 -0.00001 2.64315 R17 2.63654 0.00001 0.00000 0.00002 0.00002 2.63656 R18 2.61174 0.00000 0.00000 0.00001 0.00001 2.61174 R19 2.04729 0.00000 0.00000 0.00002 0.00001 2.04730 R20 2.63503 0.00001 0.00000 0.00001 0.00001 2.63504 R21 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R22 2.63191 0.00001 0.00000 0.00002 0.00002 2.63192 R23 2.82876 0.00000 0.00000 0.00001 0.00001 2.82877 R24 2.61951 -0.00001 0.00000 -0.00001 -0.00001 2.61949 R25 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R26 2.04694 0.00000 0.00000 0.00002 0.00001 2.04695 R27 2.85557 0.00000 0.00000 0.00000 0.00000 2.85557 R28 2.28376 0.00001 0.00000 0.00001 0.00001 2.28377 R29 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 R30 2.06313 0.00000 0.00000 0.00000 0.00000 2.06312 R31 2.06313 0.00000 0.00000 0.00001 0.00000 2.06313 A1 1.94104 -0.00001 -0.00005 0.00001 -0.00005 1.94100 A2 1.93781 0.00001 0.00001 0.00007 0.00008 1.93790 A3 1.93374 -0.00001 0.00002 -0.00011 -0.00009 1.93365 A4 1.88964 0.00001 0.00006 0.00005 0.00012 1.88976 A5 1.88308 0.00001 -0.00008 0.00001 -0.00007 1.88301 A6 1.87617 -0.00001 0.00003 -0.00003 0.00001 1.87617 A7 2.10522 0.00002 0.00011 0.00009 0.00020 2.10542 A8 2.11868 -0.00001 -0.00010 -0.00007 -0.00018 2.11850 A9 2.05924 -0.00001 -0.00001 -0.00002 -0.00003 2.05921 A10 2.11427 0.00001 0.00001 0.00003 0.00004 2.11431 A11 2.08297 0.00001 0.00000 0.00005 0.00005 2.08302 A12 2.08594 -0.00001 -0.00002 -0.00008 -0.00009 2.08584 A13 2.10836 0.00000 0.00000 -0.00002 -0.00002 2.10834 A14 2.08819 0.00000 -0.00001 -0.00003 -0.00004 2.08815 A15 2.08635 0.00001 0.00001 0.00005 0.00006 2.08642 A16 2.06182 0.00000 -0.00002 0.00001 0.00000 2.06181 A17 2.10998 0.00000 0.00002 0.00002 0.00004 2.11002 A18 2.11138 0.00000 -0.00001 -0.00003 -0.00004 2.11135 A19 2.10877 0.00000 0.00001 0.00001 0.00002 2.10879 A20 2.08695 -0.00001 -0.00001 -0.00003 -0.00004 2.08691 A21 2.08702 0.00000 -0.00001 0.00003 0.00002 2.08704 A22 2.11390 0.00000 0.00000 -0.00001 -0.00001 2.11389 A23 2.08458 0.00000 -0.00001 -0.00003 -0.00004 2.08454 A24 2.08465 0.00001 0.00001 0.00003 0.00005 2.08470 A25 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A26 2.10766 0.00000 0.00003 -0.00001 0.00002 2.10768 A27 2.06750 0.00000 -0.00002 0.00001 -0.00002 2.06749 A28 2.10879 0.00000 0.00002 0.00000 0.00001 2.10880 A29 2.08295 0.00000 0.00000 0.00002 0.00002 2.08298 A30 2.09114 0.00000 -0.00002 -0.00002 -0.00004 2.09110 A31 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A32 2.11446 0.00000 0.00000 -0.00002 -0.00001 2.11445 A33 2.06594 0.00000 0.00000 0.00002 0.00001 2.06595 A34 2.07704 0.00000 -0.00001 -0.00001 -0.00001 2.07703 A35 2.07022 0.00000 -0.00001 0.00001 0.00001 2.07023 A36 2.13592 0.00000 0.00001 -0.00001 0.00001 2.13593 A37 2.10269 0.00000 0.00000 0.00000 0.00001 2.10270 A38 2.10136 0.00000 0.00000 0.00001 0.00002 2.10138 A39 2.07910 0.00000 -0.00001 -0.00002 -0.00002 2.07907 A40 2.10760 0.00000 0.00001 0.00000 0.00001 2.10761 A41 2.08475 0.00000 0.00001 0.00002 0.00003 2.08478 A42 2.09053 0.00000 -0.00002 -0.00002 -0.00004 2.09049 A43 2.06847 0.00000 0.00001 -0.00002 -0.00001 2.06846 A44 2.10511 0.00000 0.00000 0.00000 -0.00001 2.10510 A45 2.10960 0.00000 0.00000 0.00002 0.00002 2.10962 A46 1.89704 0.00000 0.00000 0.00002 0.00002 1.89706 A47 1.92860 0.00000 -0.00002 0.00001 -0.00001 1.92859 A48 1.92742 0.00000 0.00001 -0.00003 -0.00002 1.92740 A49 1.91607 0.00000 0.00001 0.00002 0.00003 1.91610 A50 1.91585 0.00000 -0.00001 -0.00003 -0.00003 1.91582 A51 1.87893 0.00000 0.00001 0.00001 0.00002 1.87894 D1 -2.91695 0.00000 0.00698 0.00028 0.00726 -2.90969 D2 0.23615 0.00000 0.00720 0.00042 0.00762 0.24377 D3 -0.81159 0.00001 0.00704 0.00039 0.00743 -0.80416 D4 2.34151 0.00001 0.00725 0.00054 0.00779 2.34930 D5 1.27192 0.00000 0.00710 0.00033 0.00743 1.27935 D6 -1.85817 0.00000 0.00731 0.00048 0.00779 -1.85038 D7 -3.12984 0.00000 0.00022 0.00027 0.00049 -3.12934 D8 0.00652 0.00000 0.00039 0.00008 0.00047 0.00699 D9 0.00063 0.00000 0.00001 0.00013 0.00014 0.00078 D10 3.13699 0.00000 0.00018 -0.00006 0.00012 3.13711 D11 3.12554 0.00000 -0.00027 -0.00013 -0.00039 3.12515 D12 -0.02669 0.00000 -0.00033 -0.00013 -0.00045 -0.02714 D13 -0.00484 0.00000 -0.00006 0.00001 -0.00004 -0.00488 D14 3.12612 0.00000 -0.00012 0.00002 -0.00010 3.12601 D15 0.00340 0.00000 0.00002 -0.00014 -0.00013 0.00327 D16 3.11965 0.00000 0.00010 -0.00014 -0.00004 3.11961 D17 -3.13295 0.00000 -0.00015 0.00005 -0.00010 -3.13305 D18 -0.01670 0.00000 -0.00007 0.00005 -0.00002 -0.01672 D19 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00318 D20 -3.14141 0.00000 0.00021 -0.00015 0.00005 -3.14135 D21 -3.11946 0.00000 -0.00008 0.00000 -0.00008 -3.11954 D22 0.02550 0.00000 0.00012 -0.00015 -0.00003 0.02548 D23 -0.00100 0.00000 -0.00005 0.00015 0.00010 -0.00090 D24 -3.11016 0.00000 0.00014 -0.00008 0.00005 -3.11011 D25 3.13722 0.00000 -0.00025 0.00030 0.00005 3.13727 D26 0.02805 0.00000 -0.00007 0.00007 0.00000 0.02806 D27 0.68422 0.00000 -0.00014 -0.00017 -0.00031 0.68391 D28 -2.45747 0.00000 -0.00019 -0.00006 -0.00025 -2.45773 D29 -2.45390 0.00000 0.00006 -0.00033 -0.00026 -2.45417 D30 0.68759 0.00000 0.00002 -0.00022 -0.00020 0.68739 D31 0.00510 0.00000 0.00008 -0.00016 -0.00008 0.00502 D32 -3.12586 0.00000 0.00014 -0.00016 -0.00002 -3.12588 D33 3.11426 0.00000 -0.00011 0.00007 -0.00004 3.11422 D34 -0.01670 0.00000 -0.00005 0.00007 0.00002 -0.01667 D35 -3.14155 0.00000 -0.00009 0.00016 0.00007 -3.14148 D36 0.02674 0.00000 -0.00001 0.00002 0.00001 0.02675 D37 0.00014 0.00000 -0.00004 0.00006 0.00002 0.00016 D38 -3.11476 0.00000 0.00004 -0.00008 -0.00004 -3.11480 D39 3.14148 0.00000 0.00008 -0.00009 -0.00001 3.14148 D40 0.02649 0.00000 0.00010 -0.00012 -0.00001 0.02648 D41 -0.00021 0.00000 0.00003 0.00002 0.00005 -0.00016 D42 -3.11520 0.00000 0.00006 -0.00001 0.00005 -3.11516 D43 0.00032 0.00000 0.00002 -0.00008 -0.00006 0.00025 D44 -3.13177 0.00000 0.00003 -0.00012 -0.00009 -3.13185 D45 3.11509 0.00000 -0.00007 0.00007 0.00000 3.11509 D46 -0.01700 0.00000 -0.00005 0.00003 -0.00002 -0.01702 D47 -0.00070 0.00000 0.00002 0.00002 0.00004 -0.00066 D48 3.14133 0.00000 0.00005 -0.00001 0.00003 3.14137 D49 3.13164 0.00000 0.00001 0.00006 0.00007 3.13171 D50 -0.00951 0.00000 0.00003 0.00002 0.00005 -0.00945 D51 0.00063 0.00000 -0.00003 0.00005 0.00002 0.00066 D52 3.13311 0.00000 -0.00001 0.00000 -0.00001 3.13310 D53 -3.14142 0.00000 -0.00006 0.00009 0.00004 -3.14138 D54 -0.00894 0.00000 -0.00004 0.00004 0.00000 -0.00894 D55 -3.13882 0.00000 -0.00008 -0.00008 -0.00017 -3.13898 D56 0.00216 0.00000 -0.00013 -0.00016 -0.00029 0.00186 D57 0.00323 0.00000 -0.00006 -0.00012 -0.00018 0.00305 D58 -3.13898 0.00000 -0.00011 -0.00020 -0.00031 -3.13929 D59 -0.00018 0.00000 0.00000 -0.00007 -0.00007 -0.00025 D60 3.11473 0.00000 -0.00002 -0.00004 -0.00006 3.11466 D61 -3.13277 0.00000 -0.00001 -0.00002 -0.00003 -3.13281 D62 -0.01786 0.00000 -0.00004 0.00001 -0.00003 -0.01789 D63 3.14128 0.00000 0.00000 0.00016 0.00015 3.14143 D64 -1.03829 0.00000 -0.00001 0.00020 0.00019 -1.03810 D65 1.03866 0.00000 0.00000 0.00019 0.00019 1.03885 D66 0.00031 0.00000 0.00005 0.00023 0.00028 0.00059 D67 2.10392 0.00001 0.00004 0.00028 0.00032 2.10424 D68 -2.10231 0.00001 0.00005 0.00027 0.00032 -2.10199 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.013227 0.001800 NO RMS Displacement 0.001970 0.001200 NO Predicted change in Energy=-8.534999D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001213 -0.002556 -0.000079 2 6 0 0.001853 0.003076 1.504567 3 6 0 1.202662 0.009472 2.212300 4 6 0 1.217889 0.000176 3.596950 5 6 0 0.026720 -0.019842 4.324817 6 6 0 -1.174723 -0.026251 3.618792 7 6 0 -1.184154 -0.012006 2.231436 8 1 0 -2.131923 -0.002541 1.704947 9 1 0 -2.113377 -0.012043 4.160312 10 6 0 0.040513 -0.029508 5.805337 11 6 0 0.968812 0.736907 6.517525 12 6 0 0.982601 0.728469 7.899505 13 6 0 0.068229 -0.047272 8.611198 14 6 0 -0.859318 -0.812550 7.908508 15 6 0 -0.872391 -0.803453 6.522425 16 1 0 -1.582262 -1.422173 5.987089 17 1 0 -1.574558 -1.429289 8.438229 18 6 0 0.120663 -0.025395 10.107038 19 6 0 -0.869067 -0.869564 10.875960 20 1 0 -0.689772 -0.734732 11.939206 21 1 0 -1.892105 -0.575387 10.633495 22 1 0 -0.756404 -1.923227 10.613192 23 8 0 0.937774 0.652508 10.684358 24 1 0 1.692995 1.326578 8.456155 25 1 0 1.667958 1.362509 5.975731 26 1 0 2.165538 -0.015260 4.122454 27 1 0 2.140676 0.016977 1.667711 28 1 0 -0.991372 0.226351 -0.393156 29 1 0 0.702154 0.731650 -0.395859 30 1 0 0.294507 -0.981301 -0.384769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504660 0.000000 3 C 2.518747 1.393869 0.000000 4 C 3.798005 2.420087 1.384765 0.000000 5 C 4.325021 2.820452 2.417938 1.396093 0.000000 6 C 3.804460 2.419739 2.762509 2.392858 1.393548 7 C 2.525687 1.391107 2.386989 2.763076 2.418371 8 H 2.728927 2.143172 3.372982 3.847197 3.394665 9 H 4.665853 3.395204 3.845950 3.378588 2.146424 10 C 5.805629 4.301067 3.776510 2.502812 1.480616 11 C 6.630755 5.157835 4.372506 3.022345 2.503633 12 C 7.994105 6.510245 5.736696 4.370097 3.775192 13 C 8.611673 7.107119 6.498927 5.144575 4.286670 14 C 7.996136 6.512858 6.113450 4.854364 3.775751 15 C 6.628985 5.156907 4.852202 3.684222 2.500385 16 H 6.353048 4.963241 4.904533 3.946732 2.705274 17 H 8.701496 7.253441 6.967437 5.768806 4.633659 18 C 10.107878 8.603339 7.968615 6.601955 5.782987 19 C 10.945003 9.452143 8.951188 7.622061 6.666478 20 H 11.981516 10.483530 9.937195 8.589092 7.681364 21 H 10.815568 9.341254 8.990894 7.714682 6.617397 22 H 10.812069 9.340913 8.840150 7.538234 6.616633 23 O 10.745604 9.250204 8.500555 7.122876 6.459555 24 H 8.726101 7.275726 6.400071 5.059342 4.653737 25 H 6.352940 4.961378 4.026242 2.777969 2.707411 26 H 4.657280 3.396351 2.139259 1.083711 2.148375 27 H 2.714700 2.145081 1.084667 2.138640 3.395641 28 H 1.089643 2.153532 3.413096 4.566501 4.832844 29 H 1.091066 2.152408 2.752189 4.091889 4.827601 30 H 1.092419 2.150403 2.924234 4.203572 4.814178 6 7 8 9 10 6 C 0.000000 7 C 1.387461 0.000000 8 H 2.139999 1.084226 0.000000 9 H 1.083751 2.141033 2.455453 0.000000 10 C 2.501557 3.777947 4.640410 2.710286 0.000000 11 C 3.685079 4.854554 5.772542 3.951868 1.398693 12 C 4.852644 6.113112 6.971885 4.910702 2.418181 13 C 5.144850 6.501620 7.248377 4.956917 2.806054 14 C 4.372575 5.742433 6.384341 4.032672 2.417888 15 C 3.021015 4.374491 5.043409 2.783155 1.395206 16 H 2.779121 4.031376 4.544691 2.368050 2.146148 17 H 5.035410 6.378510 6.905313 4.538665 3.391159 18 C 6.616295 7.982972 8.698839 6.352532 4.302450 19 C 7.312392 8.692668 9.298064 6.883572 5.219602 20 H 8.364593 9.747181 10.361272 7.941040 6.217315 21 H 7.072641 8.450633 8.950119 6.501416 5.229160 22 H 7.259142 8.607530 9.216177 6.865396 5.228453 23 O 7.405780 8.740484 9.512200 7.232864 5.007501 24 H 5.783946 6.986910 7.872443 5.893609 3.405363 25 H 3.945206 4.903425 5.877249 4.414026 2.148330 26 H 3.378037 3.846608 4.930788 4.279083 2.710724 27 H 3.847136 3.372405 4.272806 4.930605 4.640344 28 H 4.024071 2.642435 2.399018 4.695721 6.289004 29 H 4.496054 3.318713 3.603390 5.407309 6.282672 30 H 4.370270 3.157610 3.348500 5.234036 6.268001 11 12 13 14 15 11 C 0.000000 12 C 1.382075 0.000000 13 C 2.410281 1.394403 0.000000 14 C 2.770869 2.401560 1.392755 0.000000 15 C 2.400575 2.772027 2.412374 1.386175 0.000000 16 H 3.383928 3.855013 3.391227 2.141528 1.083197 17 H 3.853601 3.388984 2.153749 1.082838 2.134248 18 C 3.766307 2.486856 1.496919 2.532491 3.800130 19 C 4.995448 3.852488 2.585311 2.968015 4.354038 20 H 5.857581 4.610529 3.481782 4.035012 5.420294 21 H 5.181523 4.175965 2.865572 2.923773 4.241784 22 H 5.179496 4.173696 2.864823 2.925664 4.242844 23 O 4.167804 2.786250 2.354527 3.616805 4.766362 24 H 2.151845 1.082706 2.133394 3.374920 3.854549 25 H 1.083384 2.138369 3.390029 3.854041 3.382844 26 H 2.781055 4.027230 4.954649 4.911174 3.950964 27 H 5.041057 6.378293 7.246460 6.973925 5.772341 28 H 7.201423 8.539140 9.070612 8.367460 6.992847 29 H 6.918526 8.300104 9.062872 8.589835 7.259365 30 H 7.144829 8.486813 9.047156 8.374858 7.007325 16 17 18 19 20 16 H 0.000000 17 H 2.451162 0.000000 18 C 4.671715 2.762176 0.000000 19 C 4.971426 2.598758 1.511101 0.000000 20 H 6.057789 3.677240 2.125277 1.086655 0.000000 21 H 4.733090 2.376800 2.151949 1.091758 1.782099 22 H 4.725879 2.375672 2.151094 1.091763 1.781930 23 O 5.720072 3.961160 1.208520 2.370250 2.479512 24 H 4.937532 4.274579 2.650561 4.152427 4.696618 25 H 4.280013 4.936794 4.624726 5.952384 6.746876 26 H 4.416138 5.883342 6.324307 7.453086 8.352966 27 H 5.881195 7.857135 8.677817 9.728122 10.680829 28 H 6.616215 9.004144 10.561916 11.322939 12.373431 29 H 7.113335 9.375190 10.546189 11.492890 12.499662 30 H 6.657117 9.029917 10.536698 11.321237 12.365677 21 22 23 24 25 21 H 0.000000 22 H 1.762641 0.000000 23 O 3.085211 3.083782 0.000000 24 H 4.605565 4.605822 2.447370 0.000000 25 H 6.174484 6.178967 4.817514 2.480810 0.000000 26 H 7.692325 7.369380 6.709091 4.561226 2.362302 27 H 9.848833 9.600995 9.118707 6.928091 4.537947 28 H 11.092391 11.216755 11.252312 9.312713 6.994685 29 H 11.405489 11.418186 11.083005 8.927141 6.475178 30 H 11.240471 11.088138 11.207529 9.243593 6.916342 26 27 28 29 30 26 H 0.000000 27 H 2.455081 0.000000 28 H 5.514997 3.755094 0.000000 29 H 4.807756 2.615038 1.767304 0.000000 30 H 4.974842 2.935570 1.764080 1.760823 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.789455 0.050952 0.025134 2 6 0 -4.285080 0.033180 0.001845 3 6 0 -3.580141 -1.065058 0.491543 4 6 0 -2.195547 -1.086586 0.488460 5 6 0 -1.464870 -0.003416 -0.003403 6 6 0 -2.168099 1.095388 -0.493378 7 6 0 -3.555487 1.109600 -0.492314 8 1 0 -4.079996 1.970044 -0.892405 9 1 0 -1.624818 1.936607 -0.907759 10 6 0 0.015592 -0.024292 -0.007992 11 6 0 0.713974 -1.194643 -0.322450 12 6 0 2.095889 -1.215204 -0.326881 13 6 0 2.821330 -0.065518 -0.016532 14 6 0 2.132425 1.103593 0.297087 15 6 0 0.746396 1.123261 0.301274 16 1 0 0.222114 2.031868 0.571236 17 1 0 2.673054 2.007302 0.549215 18 6 0 4.316544 -0.134839 -0.033700 19 6 0 5.100415 1.111498 0.306323 20 1 0 6.161087 0.883231 0.245583 21 1 0 4.855714 1.918227 -0.387396 22 1 0 4.853520 1.454209 1.313070 23 8 0 4.881669 -1.165974 -0.312833 24 1 0 2.641796 -2.115802 -0.578198 25 1 0 0.161174 -2.087371 -0.589227 26 1 0 -1.671931 -1.944404 0.893930 27 1 0 -4.126821 -1.914794 0.885995 28 1 0 -6.183825 0.856535 -0.593599 29 1 0 -6.197927 -0.892465 -0.340295 30 1 0 -6.159800 0.197100 1.042417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2387611 0.2035787 0.1904107 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.3834033112 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.40D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-13362/124593/Gau-24281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 0.000000 -0.000002 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -655.174588393 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012663 0.000013575 -0.000006293 2 6 0.000040184 0.000001105 0.000002240 3 6 -0.000025823 -0.000000137 -0.000024768 4 6 -0.000007376 0.000003466 0.000020466 5 6 0.000015370 0.000001449 0.000002934 6 6 -0.000009970 -0.000006228 -0.000025232 7 6 -0.000022726 0.000001989 0.000025256 8 1 -0.000000560 -0.000000630 -0.000000995 9 1 -0.000000040 -0.000000257 0.000003205 10 6 0.000003891 0.000002318 -0.000003686 11 6 -0.000001269 -0.000002833 0.000001340 12 6 -0.000000112 0.000000673 0.000000126 13 6 0.000002657 0.000000565 0.000001941 14 6 0.000003219 -0.000004412 -0.000001845 15 6 -0.000001281 -0.000001429 0.000003458 16 1 0.000002479 -0.000002086 0.000001360 17 1 0.000003390 -0.000002850 -0.000000075 18 6 -0.000001579 0.000000861 -0.000001415 19 6 -0.000001294 0.000001472 0.000001171 20 1 0.000005294 -0.000004417 -0.000000010 21 1 0.000005094 -0.000006124 0.000000336 22 1 0.000008626 -0.000004573 0.000000138 23 8 0.000006465 -0.000003353 0.000000024 24 1 -0.000000083 0.000001723 -0.000000225 25 1 -0.000003010 0.000003518 0.000000756 26 1 -0.000001319 0.000004068 -0.000004453 27 1 0.000000607 0.000005764 0.000001361 28 1 -0.000006616 0.000001002 0.000002127 29 1 -0.000002212 -0.000000852 -0.000000471 30 1 0.000000658 -0.000003366 0.000001229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040184 RMS 0.000008523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020175 RMS 0.000003662 Search for a local minimum. Step number 9 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.67D-08 DEPred=-8.53D-08 R= 6.64D-01 Trust test= 6.64D-01 RLast= 1.86D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00027 0.00615 0.00787 0.01001 0.01601 Eigenvalues --- 0.01729 0.01817 0.01863 0.02116 0.02158 Eigenvalues --- 0.02180 0.02195 0.02203 0.02210 0.02222 Eigenvalues --- 0.02229 0.02231 0.02235 0.02240 0.02249 Eigenvalues --- 0.02265 0.02374 0.03567 0.06962 0.07184 Eigenvalues --- 0.07321 0.07468 0.14406 0.15625 0.15990 Eigenvalues --- 0.15994 0.15996 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16002 0.16014 0.16024 0.16230 Eigenvalues --- 0.16595 0.21606 0.22005 0.22891 0.22964 Eigenvalues --- 0.23395 0.24064 0.24337 0.24663 0.24998 Eigenvalues --- 0.25005 0.25017 0.25201 0.31240 0.32385 Eigenvalues --- 0.32747 0.33930 0.34069 0.34455 0.34547 Eigenvalues --- 0.34811 0.35147 0.35204 0.35468 0.35489 Eigenvalues --- 0.35511 0.35554 0.35590 0.35662 0.35716 Eigenvalues --- 0.35801 0.39444 0.42619 0.42792 0.42904 Eigenvalues --- 0.43058 0.46236 0.46446 0.46664 0.47304 Eigenvalues --- 0.48020 0.48243 0.48540 1.00711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.80812917D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.42073 -0.38328 -0.05768 0.00010 0.02013 Iteration 1 RMS(Cart)= 0.00101239 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84340 0.00000 0.00001 0.00000 0.00000 2.84340 R2 2.05913 0.00000 0.00001 0.00000 0.00000 2.05913 R3 2.06182 0.00000 -0.00002 -0.00001 -0.00003 2.06179 R4 2.06437 0.00001 0.00003 0.00001 0.00004 2.06441 R5 2.63403 -0.00002 -0.00006 -0.00003 -0.00009 2.63394 R6 2.62881 0.00002 0.00007 0.00002 0.00009 2.62890 R7 2.61683 0.00001 0.00004 0.00003 0.00007 2.61690 R8 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R9 2.63823 -0.00001 -0.00003 -0.00002 -0.00006 2.63818 R10 2.04792 0.00000 0.00000 0.00000 -0.00001 2.04791 R11 2.63342 0.00001 0.00004 0.00003 0.00007 2.63350 R12 2.79796 0.00000 -0.00002 0.00003 0.00001 2.79796 R13 2.62192 -0.00001 -0.00005 -0.00002 -0.00007 2.62185 R14 2.04799 0.00000 0.00001 0.00000 0.00000 2.04799 R15 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R16 2.64315 0.00000 -0.00001 0.00001 0.00000 2.64315 R17 2.63656 0.00000 0.00001 0.00000 0.00001 2.63657 R18 2.61174 0.00000 0.00000 0.00000 0.00000 2.61175 R19 2.04730 0.00000 0.00000 -0.00001 0.00000 2.04730 R20 2.63504 0.00000 0.00000 -0.00001 -0.00001 2.63503 R21 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R22 2.63192 0.00000 0.00001 0.00000 0.00000 2.63193 R23 2.82877 0.00000 0.00000 0.00000 0.00000 2.82877 R24 2.61949 0.00000 -0.00001 0.00000 0.00000 2.61949 R25 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R26 2.04695 0.00000 0.00000 -0.00001 0.00000 2.04694 R27 2.85557 0.00000 0.00000 0.00000 0.00000 2.85556 R28 2.28377 0.00000 0.00000 0.00000 0.00000 2.28377 R29 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 R30 2.06312 0.00000 0.00000 0.00000 -0.00001 2.06312 R31 2.06313 0.00000 0.00000 0.00001 0.00001 2.06314 A1 1.94100 0.00000 -0.00003 0.00001 -0.00002 1.94098 A2 1.93790 0.00000 0.00003 0.00001 0.00005 1.93794 A3 1.93365 -0.00001 -0.00005 -0.00003 -0.00008 1.93357 A4 1.88976 0.00000 0.00006 -0.00001 0.00006 1.88982 A5 1.88301 0.00000 -0.00003 0.00000 -0.00003 1.88299 A6 1.87617 0.00000 0.00000 0.00002 0.00002 1.87619 A7 2.10542 0.00001 0.00010 0.00002 0.00012 2.10554 A8 2.11850 -0.00001 -0.00009 -0.00002 -0.00011 2.11839 A9 2.05921 0.00000 -0.00001 0.00000 -0.00001 2.05920 A10 2.11431 0.00000 0.00002 -0.00001 0.00001 2.11432 A11 2.08302 0.00000 0.00002 0.00002 0.00004 2.08306 A12 2.08584 0.00000 -0.00005 0.00000 -0.00005 2.08579 A13 2.10834 0.00000 -0.00002 0.00002 0.00000 2.10835 A14 2.08815 0.00000 -0.00001 -0.00002 -0.00004 2.08811 A15 2.08642 0.00000 0.00003 0.00000 0.00003 2.08645 A16 2.06181 0.00000 0.00000 -0.00002 -0.00002 2.06179 A17 2.11002 0.00000 0.00001 0.00001 0.00002 2.11004 A18 2.11135 0.00000 -0.00001 0.00001 0.00000 2.11135 A19 2.10879 0.00000 0.00001 0.00000 0.00001 2.10880 A20 2.08691 0.00000 -0.00002 -0.00001 -0.00003 2.08688 A21 2.08704 0.00000 0.00000 0.00001 0.00002 2.08705 A22 2.11389 0.00000 -0.00001 0.00001 0.00000 2.11389 A23 2.08454 0.00000 -0.00002 -0.00001 -0.00003 2.08451 A24 2.08470 0.00000 0.00003 0.00001 0.00004 2.08474 A25 2.10802 0.00000 0.00000 0.00002 0.00002 2.10804 A26 2.10768 0.00000 0.00001 -0.00001 0.00001 2.10768 A27 2.06749 0.00000 -0.00001 -0.00001 -0.00002 2.06746 A28 2.10880 0.00000 0.00001 0.00001 0.00002 2.10882 A29 2.08298 0.00000 0.00001 0.00000 0.00000 2.08298 A30 2.09110 0.00000 -0.00002 0.00000 -0.00002 2.09108 A31 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A32 2.11445 0.00000 0.00000 0.00000 0.00000 2.11445 A33 2.06595 0.00000 0.00000 0.00000 0.00000 2.06596 A34 2.07703 0.00000 -0.00001 0.00000 -0.00001 2.07702 A35 2.07023 0.00000 0.00000 0.00000 0.00000 2.07022 A36 2.13593 0.00000 0.00001 0.00000 0.00001 2.13594 A37 2.10270 0.00000 0.00000 0.00000 0.00001 2.10270 A38 2.10138 0.00000 0.00001 -0.00001 0.00000 2.10138 A39 2.07907 0.00000 -0.00001 0.00000 -0.00001 2.07907 A40 2.10761 0.00000 0.00001 0.00000 0.00001 2.10762 A41 2.08478 0.00000 0.00001 -0.00001 0.00001 2.08478 A42 2.09049 0.00000 -0.00002 0.00000 -0.00002 2.09048 A43 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A44 2.10510 0.00000 0.00000 0.00000 -0.00001 2.10510 A45 2.10962 0.00000 0.00001 0.00000 0.00000 2.10962 A46 1.89706 0.00000 0.00001 0.00000 0.00001 1.89706 A47 1.92859 0.00000 -0.00001 0.00003 0.00002 1.92861 A48 1.92740 0.00000 -0.00001 -0.00003 -0.00004 1.92736 A49 1.91610 0.00000 0.00002 0.00001 0.00002 1.91612 A50 1.91582 0.00000 -0.00001 -0.00001 -0.00002 1.91580 A51 1.87894 0.00000 0.00001 0.00000 0.00001 1.87895 D1 -2.90969 0.00000 0.00369 -0.00005 0.00364 -2.90605 D2 0.24377 0.00000 0.00386 -0.00003 0.00382 0.24759 D3 -0.80416 0.00000 0.00378 -0.00005 0.00373 -0.80043 D4 2.34930 0.00000 0.00394 -0.00003 0.00391 2.35321 D5 1.27935 0.00000 0.00377 -0.00004 0.00373 1.28308 D6 -1.85038 0.00000 0.00394 -0.00002 0.00392 -1.84646 D7 -3.12934 0.00000 0.00023 -0.00001 0.00022 -3.12913 D8 0.00699 0.00000 0.00023 0.00005 0.00028 0.00727 D9 0.00078 0.00000 0.00007 -0.00003 0.00004 0.00082 D10 3.13711 0.00000 0.00007 0.00003 0.00010 3.13722 D11 3.12515 0.00000 -0.00019 -0.00007 -0.00026 3.12489 D12 -0.02714 0.00000 -0.00022 -0.00004 -0.00026 -0.02740 D13 -0.00488 0.00000 -0.00003 -0.00006 -0.00009 -0.00497 D14 3.12601 0.00000 -0.00006 -0.00002 -0.00008 3.12593 D15 0.00327 0.00000 -0.00005 0.00007 0.00002 0.00329 D16 3.11961 0.00000 0.00000 0.00003 0.00003 3.11964 D17 -3.13305 0.00000 -0.00006 0.00001 -0.00005 -3.13310 D18 -0.01672 0.00000 -0.00001 -0.00003 -0.00003 -0.01675 D19 -0.00318 0.00000 -0.00001 -0.00002 -0.00003 -0.00322 D20 -3.14135 0.00000 0.00004 -0.00006 -0.00002 -3.14137 D21 -3.11954 0.00000 -0.00006 0.00001 -0.00004 -3.11958 D22 0.02548 0.00000 0.00000 -0.00003 -0.00003 0.02545 D23 -0.00090 0.00000 0.00005 -0.00006 -0.00001 -0.00091 D24 -3.11011 0.00000 0.00005 0.00005 0.00010 -3.11001 D25 3.13727 0.00000 -0.00001 -0.00002 -0.00003 3.13724 D26 0.02806 0.00000 -0.00001 0.00009 0.00008 0.02814 D27 0.68391 0.00000 -0.00014 0.00009 -0.00006 0.68385 D28 -2.45773 0.00000 -0.00012 0.00007 -0.00005 -2.45777 D29 -2.45417 0.00000 -0.00009 0.00005 -0.00004 -2.45421 D30 0.68739 0.00000 -0.00006 0.00003 -0.00003 0.68736 D31 0.00502 0.00000 -0.00003 0.00010 0.00007 0.00509 D32 -3.12588 0.00000 0.00000 0.00007 0.00007 -3.12581 D33 3.11422 0.00000 -0.00003 -0.00001 -0.00004 3.11418 D34 -0.01667 0.00000 0.00000 -0.00004 -0.00004 -0.01671 D35 -3.14148 0.00000 0.00002 0.00000 0.00003 -3.14145 D36 0.02675 0.00000 0.00001 0.00006 0.00006 0.02682 D37 0.00016 0.00000 0.00000 0.00002 0.00002 0.00017 D38 -3.11480 0.00000 -0.00001 0.00007 0.00006 -3.11475 D39 3.14148 0.00000 0.00000 -0.00004 -0.00003 3.14144 D40 0.02648 0.00000 0.00000 0.00000 0.00000 0.02647 D41 -0.00016 0.00000 0.00003 -0.00005 -0.00002 -0.00018 D42 -3.11516 0.00000 0.00003 -0.00002 0.00001 -3.11515 D43 0.00025 0.00000 -0.00003 0.00002 0.00000 0.00025 D44 -3.13185 0.00000 -0.00003 0.00003 0.00000 -3.13185 D45 3.11509 0.00000 -0.00001 -0.00003 -0.00004 3.11505 D46 -0.01702 0.00000 -0.00002 -0.00002 -0.00004 -0.01706 D47 -0.00066 0.00000 0.00002 -0.00003 0.00000 -0.00066 D48 3.14137 0.00000 0.00002 -0.00004 -0.00002 3.14134 D49 3.13171 0.00000 0.00003 -0.00003 -0.00001 3.13170 D50 -0.00945 0.00000 0.00002 -0.00005 -0.00003 -0.00948 D51 0.00066 0.00000 0.00000 -0.00001 0.00000 0.00065 D52 3.13310 0.00000 -0.00001 0.00001 0.00001 3.13310 D53 -3.14138 0.00000 0.00001 0.00001 0.00002 -3.14136 D54 -0.00894 0.00000 0.00000 0.00003 0.00003 -0.00892 D55 -3.13898 0.00000 -0.00008 -0.00006 -0.00014 -3.13912 D56 0.00186 0.00000 -0.00012 -0.00008 -0.00020 0.00167 D57 0.00305 0.00000 -0.00009 -0.00007 -0.00016 0.00289 D58 -3.13929 0.00000 -0.00012 -0.00009 -0.00022 -3.13950 D59 -0.00025 0.00000 -0.00003 0.00005 0.00002 -0.00024 D60 3.11466 0.00000 -0.00003 0.00001 -0.00001 3.11465 D61 -3.13281 0.00000 -0.00002 0.00003 0.00001 -3.13280 D62 -0.01789 0.00000 -0.00002 -0.00001 -0.00002 -0.01792 D63 3.14143 0.00000 0.00008 0.00011 0.00019 -3.14156 D64 -1.03810 0.00000 0.00009 0.00014 0.00023 -1.03787 D65 1.03885 0.00000 0.00010 0.00014 0.00024 1.03909 D66 0.00059 0.00000 0.00011 0.00014 0.00025 0.00083 D67 2.10424 0.00000 0.00013 0.00016 0.00029 2.10453 D68 -2.10199 0.00000 0.00013 0.00016 0.00029 -2.10170 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006818 0.001800 NO RMS Displacement 0.001012 0.001200 YES Predicted change in Energy=-2.107384D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001266 -0.002745 -0.000101 2 6 0 0.001941 0.003175 1.504546 3 6 0 1.202692 0.009852 2.212284 4 6 0 1.217907 0.000565 3.596971 5 6 0 0.026764 -0.019747 4.324814 6 6 0 -1.174692 -0.026419 3.618741 7 6 0 -1.184111 -0.012130 2.231423 8 1 0 -2.131859 -0.002805 1.704892 9 1 0 -2.113345 -0.012350 4.160268 10 6 0 0.040524 -0.029426 5.805338 11 6 0 0.968655 0.737144 6.517577 12 6 0 0.982431 0.728670 7.899559 13 6 0 0.068203 -0.047267 8.611220 14 6 0 -0.859188 -0.812697 7.908487 15 6 0 -0.872249 -0.803555 6.522405 16 1 0 -1.581993 -1.422407 5.987057 17 1 0 -1.574324 -1.429587 8.438171 18 6 0 0.120639 -0.025443 10.107061 19 6 0 -0.869051 -0.869682 10.875953 20 1 0 -0.689890 -0.734737 11.939208 21 1 0 -1.892112 -0.575718 10.633340 22 1 0 -0.756151 -1.923352 10.613298 23 8 0 0.937763 0.652430 10.684399 24 1 0 1.692703 1.326903 8.456230 25 1 0 1.667667 1.362933 5.975831 26 1 0 2.165570 -0.014621 4.122448 27 1 0 2.140737 0.017634 1.667752 28 1 0 -0.990652 0.229568 -0.393130 29 1 0 0.704694 0.728816 -0.396124 30 1 0 0.290899 -0.982676 -0.384548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504663 0.000000 3 C 2.518794 1.393822 0.000000 4 C 3.798068 2.420087 1.384801 0.000000 5 C 4.325040 2.820470 2.417947 1.396062 0.000000 6 C 3.804407 2.419744 2.762498 2.392850 1.393586 7 C 2.525651 1.391152 2.386981 2.763073 2.418380 8 H 2.728814 2.143193 3.372957 3.847195 3.394693 9 H 4.665795 3.395222 3.845937 3.378566 2.146438 10 C 5.805651 4.301088 3.776535 2.502802 1.480619 11 C 6.630861 5.157880 4.372560 3.022353 2.503647 12 C 7.994202 6.510291 5.736751 4.370109 3.775212 13 C 8.611717 7.107162 6.498978 5.144590 4.286695 14 C 7.996113 6.512883 6.113482 4.854368 3.775764 15 C 6.628951 5.156930 4.852232 3.684227 2.500397 16 H 6.352968 4.963268 4.904564 3.946746 2.705293 17 H 8.701427 7.253452 6.967458 5.768805 4.633664 18 C 10.107923 8.603382 7.968663 6.601966 5.783012 19 C 10.945008 9.452184 8.951250 7.622094 6.666506 20 H 11.981532 10.483573 9.937270 8.589137 7.681393 21 H 10.815437 9.341169 8.990823 7.714585 6.617302 22 H 10.812161 9.341069 8.840327 7.538383 6.616774 23 O 10.745678 9.250243 8.500579 7.122854 6.459571 24 H 8.726226 7.275770 6.400124 5.059348 4.653752 25 H 6.353124 4.961449 4.026328 2.778004 2.707438 26 H 4.657331 3.396324 2.139267 1.083708 2.148364 27 H 2.714835 2.145062 1.084668 2.138642 3.395623 28 H 1.089645 2.153525 3.412801 4.566298 4.832834 29 H 1.091052 2.152432 2.751127 4.091276 4.827752 30 H 1.092439 2.150366 2.925750 4.204592 4.814052 6 7 8 9 10 6 C 0.000000 7 C 1.387424 0.000000 8 H 2.139988 1.084227 0.000000 9 H 1.083752 2.141008 2.455465 0.000000 10 C 2.501592 3.777948 4.640433 2.710294 0.000000 11 C 3.685134 4.854578 5.772578 3.951882 1.398693 12 C 4.852704 6.113137 6.971927 4.910727 2.418194 13 C 5.144907 6.501641 7.248422 4.956949 2.806076 14 C 4.372607 5.742433 6.384372 4.032693 2.417898 15 C 3.021039 4.374487 5.043437 2.783166 1.395211 16 H 2.779136 4.031374 4.544729 2.368070 2.146155 17 H 5.035423 6.378493 6.905332 4.538674 3.391164 18 C 6.616357 7.982996 8.698892 6.352575 4.302472 19 C 7.312430 8.692672 9.298093 6.883583 5.219626 20 H 8.364622 9.747179 10.361285 7.941031 6.217341 21 H 7.072554 8.450509 8.950022 6.501307 5.229065 22 H 7.259294 8.607656 9.216332 6.865530 5.228588 23 O 7.405864 8.740526 9.512280 7.232945 5.007515 24 H 5.784006 6.986937 7.872482 5.893631 3.405371 25 H 3.945273 4.903471 5.877292 4.414037 2.148331 26 H 3.378048 3.846602 4.930783 4.279083 2.710749 27 H 3.847125 3.372421 4.272806 4.930593 4.640337 28 H 4.024240 2.642749 2.399592 4.695997 6.288990 29 H 4.496845 3.319728 3.604937 5.408454 6.282848 30 H 4.369063 3.156093 3.345992 5.232330 6.267859 11 12 13 14 15 11 C 0.000000 12 C 1.382077 0.000000 13 C 2.410281 1.394400 0.000000 14 C 2.770857 2.401552 1.392757 0.000000 15 C 2.400563 2.772021 2.412379 1.386173 0.000000 16 H 3.383921 3.855005 3.391223 2.141515 1.083196 17 H 3.853588 3.388977 2.153752 1.082838 2.134241 18 C 3.766307 2.486853 1.496919 2.532501 3.800138 19 C 4.995447 3.852484 2.585310 2.968030 4.354052 20 H 5.857583 4.610529 3.481784 4.035028 5.420308 21 H 5.181419 4.175881 2.865495 2.923682 4.241676 22 H 5.179587 4.173759 2.864886 2.925778 4.242974 23 O 4.167798 2.786242 2.354524 3.616811 4.766365 24 H 2.151845 1.082706 2.133393 3.374916 3.854544 25 H 1.083383 2.138357 3.390018 3.854027 3.382837 26 H 2.781078 4.027265 4.954704 4.911229 3.951019 27 H 5.041059 6.378296 7.246472 6.973935 5.772356 28 H 7.200999 8.538785 9.070619 8.367821 6.993281 29 H 6.918743 8.300331 9.063094 8.590026 7.259542 30 H 7.145381 8.487246 9.047012 8.374128 7.006497 16 17 18 19 20 16 H 0.000000 17 H 2.451137 0.000000 18 C 4.671713 2.762194 0.000000 19 C 4.971428 2.598785 1.511100 0.000000 20 H 6.057792 3.677267 2.125280 1.086655 0.000000 21 H 4.732970 2.376730 2.151962 1.091755 1.782109 22 H 4.725999 2.375792 2.151068 1.091766 1.781918 23 O 5.720066 3.961176 1.208521 2.370252 2.479522 24 H 4.937526 4.274579 2.650560 4.152425 4.696621 25 H 4.280016 4.936779 4.624710 5.952370 6.746863 26 H 4.416204 5.883400 6.324354 7.453179 8.353080 27 H 5.881227 7.857143 8.677822 9.728161 10.680885 28 H 6.617060 9.004740 10.561913 11.323222 12.373637 29 H 7.113487 9.375361 10.546418 11.493111 12.499890 30 H 6.655707 9.028796 10.536563 11.320651 12.365208 21 22 23 24 25 21 H 0.000000 22 H 1.762647 0.000000 23 O 3.085312 3.083675 0.000000 24 H 4.605505 4.605865 2.447364 0.000000 25 H 6.174365 6.179050 4.817488 2.480787 0.000000 26 H 7.692290 7.369589 6.709073 4.561244 2.362327 27 H 9.848741 9.601155 9.118664 6.928084 4.537970 28 H 11.092527 11.217464 11.252078 9.312127 6.993914 29 H 11.405888 11.418207 11.083238 8.927376 6.475433 30 H 11.239440 11.087552 11.207747 9.244380 6.917499 26 27 28 29 30 26 H 0.000000 27 H 2.455034 0.000000 28 H 5.514691 3.754697 0.000000 29 H 4.806699 2.612965 1.767330 0.000000 30 H 4.976398 2.938444 1.764081 1.760842 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.789476 0.051118 0.025329 2 6 0 -4.285105 0.033087 0.001830 3 6 0 -3.580166 -1.065136 0.491430 4 6 0 -2.195536 -1.086662 0.488329 5 6 0 -1.464876 -0.003479 -0.003443 6 6 0 -2.168149 1.095369 -0.493366 7 6 0 -3.555500 1.109556 -0.492332 8 1 0 -4.080049 1.969974 -0.892428 9 1 0 -1.624859 1.936574 -0.907766 10 6 0 0.015589 -0.024324 -0.008041 11 6 0 0.714015 -1.194643 -0.322517 12 6 0 2.095932 -1.215183 -0.326925 13 6 0 2.821350 -0.065496 -0.016537 14 6 0 2.132409 1.103593 0.297094 15 6 0 0.746381 1.123237 0.301250 16 1 0 0.222093 2.031831 0.571236 17 1 0 2.673009 2.007312 0.549247 18 6 0 4.316565 -0.134805 -0.033653 19 6 0 5.100414 1.111581 0.306236 20 1 0 6.161091 0.883374 0.245369 21 1 0 4.855566 1.918304 -0.387433 22 1 0 4.853638 1.454250 1.313030 23 8 0 4.881703 -1.165989 -0.312583 24 1 0 2.641854 -2.115768 -0.578258 25 1 0 0.161254 -2.087373 -0.589366 26 1 0 -1.671950 -1.944531 0.893720 27 1 0 -4.126793 -1.914949 0.885790 28 1 0 -6.183853 0.854464 -0.596304 29 1 0 -6.198162 -0.893599 -0.336446 30 1 0 -6.159545 0.201161 1.042167 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2387667 0.2035774 0.1904087 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.3816006268 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.40D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-13362/124593/Gau-24281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -655.174588383 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003959 0.000003134 -0.000002309 2 6 0.000005953 0.000002058 0.000002650 3 6 -0.000005452 0.000003482 -0.000007443 4 6 -0.000004518 0.000001092 0.000005396 5 6 0.000002894 0.000000066 -0.000000965 6 6 -0.000004387 0.000000588 -0.000004098 7 6 -0.000005404 -0.000001318 0.000006467 8 1 -0.000002149 -0.000000884 0.000001209 9 1 -0.000000960 -0.000002457 0.000002242 10 6 0.000001109 0.000000972 0.000000866 11 6 -0.000000607 0.000001868 0.000000080 12 6 0.000000435 0.000000772 -0.000001672 13 6 0.000001003 -0.000000748 0.000000213 14 6 0.000002104 -0.000001928 0.000000094 15 6 0.000001586 -0.000003240 -0.000000128 16 1 0.000001679 -0.000001873 -0.000000084 17 1 0.000003537 -0.000003275 0.000000698 18 6 0.000002643 -0.000001871 -0.000001118 19 6 0.000000242 0.000000615 0.000000809 20 1 0.000005017 -0.000003553 -0.000000051 21 1 0.000004250 -0.000006359 0.000000854 22 1 0.000007121 -0.000004061 -0.000000431 23 8 0.000003513 -0.000001879 0.000000113 24 1 -0.000000174 0.000001341 -0.000000478 25 1 -0.000001422 0.000002261 -0.000001165 26 1 -0.000000525 0.000004328 -0.000001318 27 1 -0.000002095 0.000004539 -0.000000369 28 1 -0.000005025 0.000001419 0.000000604 29 1 -0.000004193 0.000002686 -0.000000432 30 1 -0.000002217 0.000002224 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007443 RMS 0.000002864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004774 RMS 0.000000984 Search for a local minimum. Step number 10 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 9.23D-09 DEPred=-2.11D-08 R=-4.38D-01 Trust test=-4.38D-01 RLast= 9.34D-03 DXMaxT set to 2.52D-01 ITU= -1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00022 0.00587 0.00784 0.00999 0.01597 Eigenvalues --- 0.01724 0.01815 0.01863 0.02082 0.02159 Eigenvalues --- 0.02180 0.02195 0.02203 0.02212 0.02223 Eigenvalues --- 0.02230 0.02231 0.02235 0.02240 0.02252 Eigenvalues --- 0.02267 0.02396 0.03561 0.06958 0.07176 Eigenvalues --- 0.07320 0.07454 0.14301 0.15420 0.15988 Eigenvalues --- 0.15995 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16002 0.16006 0.16014 0.16027 0.16253 Eigenvalues --- 0.16620 0.21642 0.22007 0.22934 0.22988 Eigenvalues --- 0.23462 0.24065 0.24395 0.24495 0.24999 Eigenvalues --- 0.25006 0.25024 0.25188 0.31235 0.32412 Eigenvalues --- 0.32750 0.33790 0.34089 0.34456 0.34505 Eigenvalues --- 0.34645 0.34859 0.35203 0.35466 0.35490 Eigenvalues --- 0.35514 0.35532 0.35569 0.35660 0.35700 Eigenvalues --- 0.35741 0.37517 0.42614 0.42830 0.42926 Eigenvalues --- 0.43012 0.46173 0.46445 0.46670 0.47300 Eigenvalues --- 0.48034 0.48216 0.48485 1.00728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.23325132D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.15395 -0.04881 -0.10267 -0.00337 0.00091 Iteration 1 RMS(Cart)= 0.00040393 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84340 0.00000 0.00000 0.00000 0.00001 2.84341 R2 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R3 2.06179 0.00000 -0.00001 0.00000 -0.00001 2.06178 R4 2.06441 0.00000 0.00001 0.00000 0.00001 2.06442 R5 2.63394 0.00000 -0.00003 0.00000 -0.00003 2.63391 R6 2.62890 0.00000 0.00003 0.00000 0.00003 2.62893 R7 2.61690 0.00000 0.00002 0.00000 0.00002 2.61692 R8 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R9 2.63818 0.00000 -0.00002 -0.00001 -0.00002 2.63815 R10 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R11 2.63350 0.00000 0.00002 0.00000 0.00002 2.63352 R12 2.79796 0.00000 0.00000 0.00000 -0.00001 2.79796 R13 2.62185 0.00000 -0.00002 0.00000 -0.00003 2.62183 R14 2.04799 0.00000 0.00000 0.00000 0.00000 2.04800 R15 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R16 2.64315 0.00000 0.00000 0.00000 0.00000 2.64314 R17 2.63657 0.00000 0.00000 0.00000 0.00000 2.63657 R18 2.61175 0.00000 0.00000 0.00000 0.00000 2.61174 R19 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 R20 2.63503 0.00000 0.00000 0.00000 0.00000 2.63504 R21 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R22 2.63193 0.00000 0.00000 0.00000 0.00000 2.63193 R23 2.82877 0.00000 0.00000 0.00000 0.00000 2.82877 R24 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R25 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R26 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R27 2.85556 0.00000 0.00000 0.00000 0.00000 2.85557 R28 2.28377 0.00000 0.00000 0.00000 0.00000 2.28377 R29 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 R30 2.06312 0.00000 0.00000 0.00000 0.00000 2.06311 R31 2.06314 0.00000 0.00000 0.00000 0.00000 2.06314 A1 1.94098 0.00000 -0.00001 0.00000 -0.00001 1.94097 A2 1.93794 0.00000 0.00002 0.00000 0.00002 1.93796 A3 1.93357 0.00000 -0.00002 0.00000 -0.00002 1.93355 A4 1.88982 0.00000 0.00002 -0.00001 0.00002 1.88983 A5 1.88299 0.00000 -0.00001 0.00000 -0.00001 1.88297 A6 1.87619 0.00000 0.00000 0.00001 0.00001 1.87620 A7 2.10554 0.00000 0.00004 0.00000 0.00004 2.10558 A8 2.11839 0.00000 -0.00004 0.00000 -0.00004 2.11835 A9 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 A10 2.11432 0.00000 0.00001 -0.00001 0.00000 2.11432 A11 2.08306 0.00000 0.00001 0.00000 0.00002 2.08307 A12 2.08579 0.00000 -0.00002 0.00000 -0.00001 2.08578 A13 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A14 2.08811 0.00000 -0.00001 0.00000 -0.00001 2.08811 A15 2.08645 0.00000 0.00001 0.00000 0.00001 2.08646 A16 2.06179 0.00000 0.00000 0.00001 0.00000 2.06180 A17 2.11004 0.00000 0.00001 -0.00001 0.00000 2.11004 A18 2.11135 0.00000 0.00000 0.00000 0.00000 2.11134 A19 2.10880 0.00000 0.00000 -0.00001 0.00000 2.10880 A20 2.08688 0.00000 -0.00001 0.00000 -0.00001 2.08687 A21 2.08705 0.00000 0.00000 0.00001 0.00001 2.08706 A22 2.11389 0.00000 0.00000 0.00000 0.00000 2.11389 A23 2.08451 0.00000 -0.00001 0.00000 -0.00001 2.08450 A24 2.08474 0.00000 0.00001 0.00000 0.00001 2.08475 A25 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A26 2.10768 0.00000 0.00000 -0.00001 0.00000 2.10768 A27 2.06746 0.00000 -0.00001 0.00001 0.00000 2.06747 A28 2.10882 0.00000 0.00000 -0.00001 0.00000 2.10881 A29 2.08298 0.00000 0.00000 0.00000 0.00000 2.08298 A30 2.09108 0.00000 -0.00001 0.00001 0.00000 2.09108 A31 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A32 2.11445 0.00000 0.00000 0.00000 0.00000 2.11444 A33 2.06596 0.00000 0.00000 0.00000 0.00000 2.06596 A34 2.07702 0.00000 0.00000 0.00000 0.00000 2.07702 A35 2.07022 0.00000 0.00000 0.00000 0.00000 2.07023 A36 2.13594 0.00000 0.00000 0.00000 0.00000 2.13594 A37 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A38 2.10138 0.00000 0.00000 0.00000 0.00000 2.10138 A39 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A40 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A41 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A42 2.09048 0.00000 -0.00001 0.00001 0.00000 2.09048 A43 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A44 2.10510 0.00000 0.00000 0.00000 0.00000 2.10510 A45 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A46 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A47 1.92861 0.00000 0.00000 0.00002 0.00002 1.92864 A48 1.92736 0.00000 -0.00001 -0.00002 -0.00002 1.92733 A49 1.91612 0.00000 0.00001 0.00001 0.00001 1.91613 A50 1.91580 0.00000 -0.00001 0.00000 -0.00001 1.91579 A51 1.87895 0.00000 0.00000 0.00000 0.00000 1.87896 D1 -2.90605 0.00000 0.00144 0.00001 0.00145 -2.90460 D2 0.24759 0.00000 0.00151 0.00001 0.00152 0.24911 D3 -0.80043 0.00000 0.00148 0.00000 0.00148 -0.79895 D4 2.35321 0.00000 0.00155 0.00000 0.00155 2.35476 D5 1.28308 0.00000 0.00148 0.00001 0.00149 1.28457 D6 -1.84646 0.00000 0.00155 0.00001 0.00156 -1.84490 D7 -3.12913 0.00000 0.00009 0.00001 0.00010 -3.12903 D8 0.00727 0.00000 0.00010 0.00000 0.00010 0.00737 D9 0.00082 0.00000 0.00002 0.00000 0.00003 0.00084 D10 3.13722 0.00000 0.00003 0.00000 0.00003 3.13725 D11 3.12489 0.00000 -0.00009 0.00000 -0.00009 3.12480 D12 -0.02740 0.00000 -0.00009 -0.00001 -0.00011 -0.02751 D13 -0.00497 0.00000 -0.00002 0.00000 -0.00002 -0.00499 D14 3.12593 0.00000 -0.00003 -0.00001 -0.00004 3.12589 D15 0.00329 0.00000 -0.00001 0.00000 -0.00001 0.00328 D16 3.11964 0.00000 0.00000 0.00001 0.00001 3.11965 D17 -3.13310 0.00000 -0.00002 0.00000 -0.00002 -3.13312 D18 -0.01675 0.00000 -0.00001 0.00002 0.00001 -0.01675 D19 -0.00322 0.00000 0.00000 0.00000 -0.00001 -0.00322 D20 -3.14137 0.00000 0.00001 0.00000 0.00000 -3.14136 D21 -3.11958 0.00000 -0.00002 -0.00002 -0.00004 -3.11962 D22 0.02545 0.00000 -0.00001 -0.00002 -0.00002 0.02542 D23 -0.00091 0.00000 0.00001 0.00001 0.00002 -0.00090 D24 -3.11001 0.00000 0.00002 0.00000 0.00002 -3.10999 D25 3.13724 0.00000 0.00000 0.00001 0.00000 3.13724 D26 0.02814 0.00000 0.00001 0.00000 0.00001 0.02815 D27 0.68385 0.00000 -0.00004 0.00003 -0.00001 0.68384 D28 -2.45777 0.00000 -0.00004 0.00004 0.00000 -2.45777 D29 -2.45421 0.00000 -0.00003 0.00003 0.00000 -2.45421 D30 0.68736 0.00000 -0.00002 0.00004 0.00001 0.68737 D31 0.00509 0.00000 0.00000 -0.00001 0.00000 0.00508 D32 -3.12581 0.00000 0.00001 0.00000 0.00002 -3.12579 D33 3.11418 0.00000 -0.00001 0.00000 -0.00001 3.11418 D34 -0.01671 0.00000 0.00000 0.00002 0.00001 -0.01670 D35 -3.14145 0.00000 0.00001 0.00001 0.00002 -3.14143 D36 0.02682 0.00000 0.00001 0.00000 0.00001 0.02683 D37 0.00017 0.00000 0.00000 0.00001 0.00001 0.00018 D38 -3.11475 0.00000 0.00000 -0.00001 0.00000 -3.11475 D39 3.14144 0.00000 -0.00001 -0.00001 -0.00001 3.14143 D40 0.02647 0.00000 0.00000 -0.00002 -0.00002 0.02645 D41 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D42 -3.11515 0.00000 0.00001 -0.00001 -0.00001 -3.11516 D43 0.00025 0.00000 -0.00001 0.00000 -0.00001 0.00024 D44 -3.13185 0.00000 -0.00001 0.00000 -0.00001 -3.13187 D45 3.11505 0.00000 -0.00001 0.00001 0.00000 3.11505 D46 -0.01706 0.00000 -0.00001 0.00001 0.00000 -0.01706 D47 -0.00066 0.00000 0.00000 -0.00001 0.00000 -0.00066 D48 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14133 D49 3.13170 0.00000 0.00001 0.00000 0.00000 3.13171 D50 -0.00948 0.00000 0.00000 -0.00001 -0.00001 -0.00949 D51 0.00065 0.00000 0.00000 0.00001 0.00001 0.00066 D52 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D53 -3.14136 0.00000 0.00001 0.00002 0.00002 -3.14134 D54 -0.00892 0.00000 0.00000 0.00001 0.00001 -0.00890 D55 -3.13912 0.00000 -0.00004 -0.00001 -0.00005 -3.13918 D56 0.00167 0.00000 -0.00006 -0.00002 -0.00008 0.00159 D57 0.00289 0.00000 -0.00004 -0.00002 -0.00006 0.00283 D58 -3.13950 0.00000 -0.00007 -0.00003 -0.00009 -3.13959 D59 -0.00024 0.00000 0.00000 -0.00001 -0.00001 -0.00025 D60 3.11465 0.00000 -0.00001 0.00001 0.00000 3.11465 D61 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D62 -0.01792 0.00000 -0.00001 0.00002 0.00001 -0.01791 D63 -3.14156 0.00000 0.00004 0.00008 0.00013 -3.14144 D64 -1.03787 0.00000 0.00005 0.00010 0.00016 -1.03771 D65 1.03909 0.00000 0.00006 0.00010 0.00016 1.03925 D66 0.00083 0.00000 0.00007 0.00009 0.00016 0.00099 D67 2.10453 0.00000 0.00008 0.00010 0.00018 2.10471 D68 -2.10170 0.00000 0.00008 0.00010 0.00018 -2.10151 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002694 0.001800 NO RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-2.772406D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001274 -0.002829 -0.000100 2 6 0 0.001975 0.003209 1.504552 3 6 0 1.202705 0.009998 2.212294 4 6 0 1.217905 0.000707 3.596993 5 6 0 0.026767 -0.019703 4.324818 6 6 0 -1.174693 -0.026462 3.618731 7 6 0 -1.184096 -0.012180 2.231426 8 1 0 -2.131836 -0.002908 1.704877 9 1 0 -2.113347 -0.012453 4.160258 10 6 0 0.040513 -0.029380 5.805339 11 6 0 0.968582 0.737256 6.517586 12 6 0 0.982360 0.728761 7.899567 13 6 0 0.068191 -0.047255 8.611218 14 6 0 -0.859146 -0.812743 7.908475 15 6 0 -0.872203 -0.803589 6.522394 16 1 0 -1.581901 -1.422487 5.987036 17 1 0 -1.574235 -1.429694 8.438152 18 6 0 0.120638 -0.025466 10.107059 19 6 0 -0.869035 -0.869740 10.875937 20 1 0 -0.689952 -0.734716 11.939195 21 1 0 -1.892111 -0.575911 10.633235 22 1 0 -0.755993 -1.923415 10.613357 23 8 0 0.937774 0.652384 10.684407 24 1 0 1.692592 1.327037 8.456245 25 1 0 1.667548 1.363104 5.975846 26 1 0 2.165568 -0.014377 4.122474 27 1 0 2.140763 0.017878 1.667787 28 1 0 -0.990346 0.230844 -0.393118 29 1 0 0.705717 0.727680 -0.396213 30 1 0 0.289474 -0.983224 -0.384456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504667 0.000000 3 C 2.518812 1.393807 0.000000 4 C 3.798090 2.420083 1.384814 0.000000 5 C 4.325042 2.820469 2.417948 1.396050 0.000000 6 C 3.804393 2.419749 2.762502 2.392851 1.393596 7 C 2.525641 1.391168 2.386982 2.763069 2.418375 8 H 2.728780 2.143202 3.372952 3.847191 3.394693 9 H 4.665782 3.395234 3.845943 3.378562 2.146444 10 C 5.805650 4.301083 3.776535 2.502788 1.480616 11 C 6.630880 5.157874 4.372558 3.022338 2.503644 12 C 7.994217 6.510285 5.736746 4.370090 3.775207 13 C 8.611713 7.107154 6.498972 5.144569 4.286688 14 C 7.996090 6.512875 6.113478 4.854350 3.775758 15 C 6.628926 5.156923 4.852229 3.684211 2.500392 16 H 6.352921 4.963259 4.904562 3.946733 2.705287 17 H 8.701393 7.253445 6.967455 5.768788 4.633659 18 C 10.107919 8.603373 7.968654 6.601941 5.783005 19 C 10.944986 9.452173 8.951244 7.622075 6.666497 20 H 11.981515 10.483562 9.937271 8.589127 7.681384 21 H 10.815336 9.341082 8.990741 7.714492 6.617219 22 H 10.812202 9.341131 8.840387 7.538427 6.616838 23 O 10.745687 9.250237 8.500562 7.122822 6.459567 24 H 8.726253 7.275764 6.400117 5.059328 4.653747 25 H 6.353162 4.961444 4.026326 2.777993 2.707437 26 H 4.657355 3.396316 2.139273 1.083708 2.148358 27 H 2.714885 2.145058 1.084667 2.138644 3.395616 28 H 1.089647 2.153525 3.412685 4.566215 4.832827 29 H 1.091048 2.152444 2.750704 4.091029 4.827804 30 H 1.092446 2.150361 2.926361 4.205002 4.814005 6 7 8 9 10 6 C 0.000000 7 C 1.387410 0.000000 8 H 2.139980 1.084228 0.000000 9 H 1.083753 2.141004 2.455469 0.000000 10 C 2.501598 3.777938 4.640430 2.710294 0.000000 11 C 3.685140 4.854570 5.772573 3.951879 1.398692 12 C 4.852711 6.113130 6.971925 4.910727 2.418191 13 C 5.144912 6.501631 7.248423 4.956951 2.806073 14 C 4.372609 5.742419 6.384372 4.032694 2.417897 15 C 3.021041 4.374473 5.043435 2.783168 1.395212 16 H 2.779131 4.031355 4.544724 2.368069 2.146156 17 H 5.035426 6.378480 6.905334 4.538678 3.391164 18 C 6.616365 7.982988 8.698897 6.352582 4.302468 19 C 7.312427 8.692655 9.298087 6.883575 5.219622 20 H 8.364611 9.747154 10.361266 7.941006 6.217336 21 H 7.072472 8.450413 8.949938 6.501221 5.228988 22 H 7.259376 8.607721 9.216415 6.865616 5.228655 23 O 7.405885 8.740530 9.512301 7.232971 5.007513 24 H 5.784014 6.986931 7.872482 5.893633 3.405368 25 H 3.945278 4.903465 5.877286 4.414033 2.148331 26 H 3.378054 3.846598 4.930779 4.279082 2.710741 27 H 3.847129 3.372430 4.272811 4.930597 4.640325 28 H 4.024316 2.642883 2.399838 4.696121 6.288979 29 H 4.497160 3.320131 3.605557 5.408914 6.282904 30 H 4.368601 3.155499 3.345006 5.231670 6.267803 11 12 13 14 15 11 C 0.000000 12 C 1.382076 0.000000 13 C 2.410282 1.394401 0.000000 14 C 2.770859 2.401554 1.392758 0.000000 15 C 2.400566 2.772022 2.412378 1.386173 0.000000 16 H 3.383923 3.855007 3.391224 2.141516 1.083197 17 H 3.853591 3.388979 2.153753 1.082838 2.134242 18 C 3.766307 2.486854 1.496918 2.532499 3.800135 19 C 4.995448 3.852486 2.585310 2.968026 4.354047 20 H 5.857583 4.610530 3.481783 4.035024 5.420304 21 H 5.181365 4.175846 2.865452 2.923598 4.241588 22 H 5.179640 4.173795 2.864929 2.925854 4.243052 23 O 4.167799 2.786244 2.354524 3.616811 4.766364 24 H 2.151843 1.082706 2.133395 3.374919 3.854545 25 H 1.083384 2.138358 3.390021 3.854030 3.382840 26 H 2.781059 4.027241 4.954684 4.911220 3.951015 27 H 5.041038 6.378270 7.246449 6.973921 5.772346 28 H 7.200811 8.538625 9.070607 8.367959 6.993448 29 H 6.918801 8.300391 9.063155 8.590084 7.259596 30 H 7.145587 8.487404 9.046941 8.373833 7.006164 16 17 18 19 20 16 H 0.000000 17 H 2.451139 0.000000 18 C 4.671712 2.762191 0.000000 19 C 4.971425 2.598779 1.511100 0.000000 20 H 6.057788 3.677261 2.125280 1.086655 0.000000 21 H 4.732873 2.376632 2.151978 1.091753 1.782115 22 H 4.726087 2.375878 2.151053 1.091769 1.781913 23 O 5.720065 3.961174 1.208521 2.370253 2.479523 24 H 4.937527 4.274582 2.650564 4.152429 4.696625 25 H 4.280019 4.936783 4.624713 5.952372 6.746865 26 H 4.416207 5.883394 6.324327 7.453169 8.353084 27 H 5.881223 7.857132 8.677793 9.728144 10.680878 28 H 6.617386 9.004979 10.561898 11.323321 12.373701 29 H 7.113528 9.375417 10.546481 11.493170 12.499951 30 H 6.655141 9.028353 10.536493 11.320401 12.365007 21 22 23 24 25 21 H 0.000000 22 H 1.762648 0.000000 23 O 3.085381 3.083608 0.000000 24 H 4.605496 4.605881 2.447369 0.000000 25 H 6.174319 6.179099 4.817493 2.480787 0.000000 26 H 7.692209 7.369634 6.709024 4.561213 2.362301 27 H 9.848651 9.601199 9.118619 6.928052 4.537945 28 H 11.092543 11.217765 11.251973 9.311875 6.993577 29 H 11.405998 11.418210 11.083305 8.927438 6.475494 30 H 11.238983 11.087328 11.207820 9.244676 6.917932 26 27 28 29 30 26 H 0.000000 27 H 2.455024 0.000000 28 H 5.514571 3.754535 0.000000 29 H 4.806282 2.612140 1.767339 0.000000 30 H 4.977028 2.939588 1.764079 1.760849 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.789474 0.051171 0.025424 2 6 0 -4.285101 0.033050 0.001833 3 6 0 -3.580159 -1.065170 0.491391 4 6 0 -2.195515 -1.086682 0.488285 5 6 0 -1.464874 -0.003494 -0.003468 6 6 0 -2.168160 1.095362 -0.493382 7 6 0 -3.555498 1.109539 -0.492333 8 1 0 -4.080064 1.969947 -0.892430 9 1 0 -1.624870 1.936566 -0.907786 10 6 0 0.015588 -0.024330 -0.008076 11 6 0 0.714020 -1.194641 -0.322566 12 6 0 2.095936 -1.215176 -0.326957 13 6 0 2.821346 -0.065489 -0.016547 14 6 0 2.132399 1.103596 0.297085 15 6 0 0.746371 1.123233 0.301235 16 1 0 0.222076 2.031823 0.571224 17 1 0 2.672994 2.007314 0.549254 18 6 0 4.316562 -0.134795 -0.033627 19 6 0 5.100400 1.111611 0.306218 20 1 0 6.161079 0.883437 0.245258 21 1 0 4.855464 1.918360 -0.387386 22 1 0 4.853702 1.454217 1.313054 23 8 0 4.881708 -1.165999 -0.312467 24 1 0 2.641863 -2.115758 -0.578289 25 1 0 0.161263 -2.087370 -0.589429 26 1 0 -1.671928 -1.944569 0.893637 27 1 0 -4.126762 -1.915011 0.885724 28 1 0 -6.183863 0.853621 -0.597361 29 1 0 -6.198238 -0.894061 -0.334899 30 1 0 -6.159439 0.202761 1.042077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2387622 0.2035779 0.1904090 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.3819114364 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.40D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-13362/124593/Gau-24281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -655.174588373 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002634 0.000001696 0.000000042 2 6 -0.000003852 0.000001688 0.000000734 3 6 -0.000000869 0.000003135 -0.000001400 4 6 -0.000002151 0.000002321 -0.000000181 5 6 -0.000000410 0.000000586 -0.000001499 6 6 -0.000002088 -0.000000557 0.000001010 7 6 -0.000000997 -0.000000203 -0.000000089 8 1 -0.000002551 -0.000001211 0.000001207 9 1 -0.000000756 -0.000002334 0.000001284 10 6 0.000000147 -0.000000245 0.000001633 11 6 -0.000000122 0.000001748 0.000000081 12 6 0.000000284 0.000000467 -0.000000489 13 6 0.000000991 -0.000000311 -0.000000307 14 6 0.000002530 -0.000002141 0.000000632 15 6 0.000001560 -0.000001899 -0.000000577 16 1 0.000002144 -0.000001952 0.000000053 17 1 0.000003711 -0.000003171 0.000000544 18 6 0.000003599 -0.000002385 -0.000000568 19 6 0.000001787 -0.000000474 0.000000523 20 1 0.000004775 -0.000003406 0.000000071 21 1 0.000003982 -0.000005812 0.000001025 22 1 0.000006433 -0.000003468 -0.000000376 23 8 0.000002336 -0.000001375 -0.000000156 24 1 -0.000000377 0.000001234 -0.000000287 25 1 -0.000002012 0.000002004 -0.000000742 26 1 -0.000000965 0.000003707 -0.000000999 27 1 -0.000002769 0.000004428 -0.000001210 28 1 -0.000003919 0.000001385 0.000000366 29 1 -0.000005093 0.000003388 -0.000000005 30 1 -0.000002716 0.000003154 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006433 RMS 0.000002188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001696 RMS 0.000000333 Search for a local minimum. Step number 11 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= 1.01D-08 DEPred=-2.77D-09 R=-3.63D+00 Trust test=-3.63D+00 RLast= 3.73D-03 DXMaxT set to 1.26D-01 ITU= -1 -1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00018 0.00513 0.00783 0.00984 0.01597 Eigenvalues --- 0.01719 0.01818 0.01863 0.02076 0.02160 Eigenvalues --- 0.02181 0.02196 0.02203 0.02212 0.02224 Eigenvalues --- 0.02229 0.02231 0.02236 0.02240 0.02254 Eigenvalues --- 0.02270 0.02416 0.03553 0.06968 0.07174 Eigenvalues --- 0.07318 0.07397 0.14299 0.15409 0.15979 Eigenvalues --- 0.15995 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16003 0.16007 0.16017 0.16029 0.16283 Eigenvalues --- 0.16588 0.21589 0.22008 0.22948 0.22995 Eigenvalues --- 0.23531 0.24067 0.24453 0.24536 0.24999 Eigenvalues --- 0.25006 0.25051 0.25198 0.31240 0.32432 Eigenvalues --- 0.32761 0.33731 0.34073 0.34308 0.34463 Eigenvalues --- 0.34620 0.35029 0.35203 0.35454 0.35494 Eigenvalues --- 0.35518 0.35525 0.35571 0.35664 0.35722 Eigenvalues --- 0.35750 0.37243 0.42638 0.42848 0.42952 Eigenvalues --- 0.43009 0.46323 0.46437 0.46671 0.47287 Eigenvalues --- 0.48079 0.48305 0.48652 1.00748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.77565971D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.70857 -0.70012 -0.10361 0.10238 -0.00722 Iteration 1 RMS(Cart)= 0.00018609 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84341 0.00000 0.00000 0.00000 0.00000 2.84341 R2 2.05913 0.00000 0.00000 0.00000 0.00000 2.05914 R3 2.06178 0.00000 0.00000 0.00000 0.00000 2.06178 R4 2.06442 0.00000 0.00000 0.00000 0.00000 2.06443 R5 2.63391 0.00000 -0.00001 0.00000 -0.00001 2.63391 R6 2.62893 0.00000 0.00001 0.00000 0.00001 2.62893 R7 2.61692 0.00000 0.00001 0.00000 0.00001 2.61693 R8 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R9 2.63815 0.00000 -0.00001 0.00000 -0.00001 2.63814 R10 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R11 2.63352 0.00000 0.00001 0.00000 0.00001 2.63352 R12 2.79796 0.00000 0.00000 0.00000 0.00000 2.79796 R13 2.62183 0.00000 -0.00001 0.00000 -0.00001 2.62182 R14 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R15 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R16 2.64314 0.00000 0.00000 0.00000 0.00000 2.64315 R17 2.63657 0.00000 0.00000 0.00000 0.00000 2.63657 R18 2.61174 0.00000 0.00000 0.00000 0.00000 2.61174 R19 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 R20 2.63504 0.00000 0.00000 0.00000 0.00000 2.63504 R21 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R22 2.63193 0.00000 0.00000 0.00000 0.00000 2.63193 R23 2.82877 0.00000 0.00000 0.00000 0.00000 2.82877 R24 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R25 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R26 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R27 2.85557 0.00000 0.00000 0.00000 0.00000 2.85557 R28 2.28377 0.00000 0.00000 0.00000 0.00000 2.28377 R29 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 R30 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 R31 2.06314 0.00000 0.00000 0.00000 0.00000 2.06315 A1 1.94097 0.00000 0.00000 0.00000 0.00000 1.94097 A2 1.93796 0.00000 0.00000 0.00000 0.00000 1.93796 A3 1.93355 0.00000 0.00000 0.00000 0.00000 1.93355 A4 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A5 1.88297 0.00000 -0.00001 0.00000 -0.00001 1.88297 A6 1.87620 0.00000 0.00001 0.00000 0.00001 1.87621 A7 2.10558 0.00000 0.00001 0.00000 0.00001 2.10559 A8 2.11835 0.00000 -0.00002 0.00000 -0.00001 2.11834 A9 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 A10 2.11432 0.00000 -0.00001 0.00000 0.00000 2.11432 A11 2.08307 0.00000 0.00001 0.00000 0.00000 2.08308 A12 2.08578 0.00000 0.00000 0.00000 0.00000 2.08578 A13 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A14 2.08811 0.00000 0.00000 0.00000 0.00000 2.08810 A15 2.08646 0.00000 0.00000 0.00000 0.00000 2.08646 A16 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 A17 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A18 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A19 2.10880 0.00000 0.00000 0.00000 0.00000 2.10879 A20 2.08687 0.00000 0.00000 0.00000 0.00000 2.08687 A21 2.08706 0.00000 0.00001 0.00000 0.00000 2.08707 A22 2.11389 0.00000 0.00000 0.00000 0.00000 2.11389 A23 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A24 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A25 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A26 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A27 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A28 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A29 2.08298 0.00000 0.00000 0.00000 0.00000 2.08298 A30 2.09108 0.00000 0.00000 0.00000 0.00001 2.09109 A31 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A32 2.11444 0.00000 0.00000 0.00000 0.00000 2.11445 A33 2.06596 0.00000 0.00000 0.00000 0.00000 2.06596 A34 2.07702 0.00000 0.00000 0.00000 0.00000 2.07702 A35 2.07023 0.00000 0.00000 0.00000 0.00000 2.07022 A36 2.13594 0.00000 0.00000 0.00000 0.00000 2.13594 A37 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A38 2.10138 0.00000 0.00000 0.00000 0.00000 2.10138 A39 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A40 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A41 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A42 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A43 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A44 2.10510 0.00000 0.00000 0.00000 0.00000 2.10510 A45 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A46 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A47 1.92864 0.00000 0.00002 0.00001 0.00002 1.92866 A48 1.92733 0.00000 -0.00001 -0.00001 -0.00002 1.92731 A49 1.91613 0.00000 0.00001 0.00000 0.00001 1.91614 A50 1.91579 0.00000 0.00000 0.00000 -0.00001 1.91578 A51 1.87896 0.00000 0.00000 0.00000 0.00000 1.87895 D1 -2.90460 0.00000 0.00064 0.00001 0.00065 -2.90395 D2 0.24911 0.00000 0.00067 0.00001 0.00067 0.24979 D3 -0.79895 0.00000 0.00064 0.00001 0.00065 -0.79830 D4 2.35476 0.00000 0.00067 0.00001 0.00068 2.35544 D5 1.28457 0.00000 0.00066 0.00000 0.00066 1.28523 D6 -1.84490 0.00000 0.00068 0.00001 0.00069 -1.84421 D7 -3.12903 0.00000 0.00003 0.00000 0.00003 -3.12900 D8 0.00737 0.00000 0.00004 -0.00001 0.00004 0.00741 D9 0.00084 0.00000 0.00001 0.00000 0.00001 0.00085 D10 3.13725 0.00000 0.00002 -0.00001 0.00001 3.13726 D11 3.12480 0.00000 -0.00003 0.00000 -0.00003 3.12476 D12 -0.02751 0.00000 -0.00005 0.00001 -0.00004 -0.02755 D13 -0.00499 0.00000 -0.00001 0.00000 -0.00001 -0.00499 D14 3.12589 0.00000 -0.00002 0.00001 -0.00001 3.12588 D15 0.00328 0.00000 0.00000 0.00000 0.00000 0.00328 D16 3.11965 0.00000 0.00002 -0.00001 0.00001 3.11966 D17 -3.13312 0.00000 -0.00001 0.00001 0.00000 -3.13312 D18 -0.01675 0.00000 0.00000 0.00000 0.00000 -0.01674 D19 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D20 -3.14136 0.00000 0.00001 -0.00001 0.00000 -3.14136 D21 -3.11962 0.00000 -0.00002 0.00001 -0.00001 -3.11963 D22 0.02542 0.00000 -0.00001 0.00000 -0.00001 0.02542 D23 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D24 -3.10999 0.00000 0.00001 -0.00001 0.00000 -3.10999 D25 3.13724 0.00000 -0.00001 0.00001 0.00000 3.13724 D26 0.02815 0.00000 0.00000 0.00000 0.00000 0.02815 D27 0.68384 0.00000 0.00001 0.00002 0.00003 0.68387 D28 -2.45777 0.00000 0.00001 0.00002 0.00003 -2.45774 D29 -2.45421 0.00000 0.00002 0.00001 0.00004 -2.45417 D30 0.68737 0.00000 0.00002 0.00001 0.00004 0.68741 D31 0.00508 0.00000 0.00001 0.00000 0.00001 0.00509 D32 -3.12579 0.00000 0.00002 -0.00001 0.00001 -3.12578 D33 3.11418 0.00000 -0.00001 0.00001 0.00000 3.11418 D34 -0.01670 0.00000 0.00001 0.00000 0.00001 -0.01669 D35 -3.14143 0.00000 0.00001 0.00000 0.00000 -3.14143 D36 0.02683 0.00000 0.00001 0.00000 0.00000 0.02683 D37 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D38 -3.11475 0.00000 0.00000 0.00000 0.00000 -3.11475 D39 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D40 0.02645 0.00000 -0.00001 0.00000 -0.00001 0.02645 D41 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D42 -3.11516 0.00000 -0.00001 0.00000 -0.00001 -3.11516 D43 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D44 -3.13187 0.00000 0.00000 0.00000 0.00000 -3.13187 D45 3.11505 0.00000 0.00000 0.00000 0.00000 3.11505 D46 -0.01706 0.00000 0.00000 0.00000 0.00000 -0.01706 D47 -0.00066 0.00000 0.00000 0.00001 0.00000 -0.00066 D48 3.14133 0.00000 -0.00001 0.00000 -0.00001 3.14132 D49 3.13171 0.00000 0.00000 0.00001 0.00000 3.13171 D50 -0.00949 0.00000 -0.00001 0.00000 -0.00001 -0.00950 D51 0.00066 0.00000 0.00000 -0.00001 0.00000 0.00066 D52 3.13310 0.00000 0.00000 -0.00001 -0.00001 3.13310 D53 -3.14134 0.00000 0.00001 0.00000 0.00001 -3.14133 D54 -0.00890 0.00000 0.00001 0.00000 0.00001 -0.00890 D55 -3.13918 0.00000 -0.00003 -0.00002 -0.00005 -3.13922 D56 0.00159 0.00000 -0.00003 -0.00002 -0.00006 0.00153 D57 0.00283 0.00000 -0.00004 -0.00002 -0.00006 0.00277 D58 -3.13959 0.00000 -0.00004 -0.00003 -0.00007 -3.13966 D59 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D60 3.11465 0.00000 0.00000 0.00000 0.00001 3.11465 D61 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D62 -0.01791 0.00000 0.00001 0.00000 0.00001 -0.01790 D63 -3.14144 0.00000 0.00008 0.00004 0.00012 -3.14131 D64 -1.03771 0.00000 0.00010 0.00005 0.00014 -1.03757 D65 1.03925 0.00000 0.00010 0.00005 0.00015 1.03939 D66 0.00099 0.00000 0.00008 0.00005 0.00013 0.00112 D67 2.10471 0.00000 0.00010 0.00005 0.00015 2.10487 D68 -2.10151 0.00000 0.00010 0.00005 0.00016 -2.10136 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001232 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-4.106280D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5047 -DE/DX = 0.0 ! ! R2 R(1,28) 1.0896 -DE/DX = 0.0 ! ! R3 R(1,29) 1.091 -DE/DX = 0.0 ! ! R4 R(1,30) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3938 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3912 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3848 -DE/DX = 0.0 ! ! R8 R(3,27) 1.0847 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3961 -DE/DX = 0.0 ! ! R10 R(4,26) 1.0837 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4806 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3874 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0842 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3987 -DE/DX = 0.0 ! ! R17 R(10,15) 1.3952 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3821 -DE/DX = 0.0 ! ! R19 R(11,25) 1.0834 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3944 -DE/DX = 0.0 ! ! R21 R(12,24) 1.0827 -DE/DX = 0.0 ! ! R22 R(13,14) 1.3928 -DE/DX = 0.0 ! ! R23 R(13,18) 1.4969 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3862 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0828 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0832 -DE/DX = 0.0 ! ! R27 R(18,19) 1.5111 -DE/DX = 0.0 ! ! R28 R(18,23) 1.2085 -DE/DX = 0.0 ! ! R29 R(19,20) 1.0867 -DE/DX = 0.0 ! ! R30 R(19,21) 1.0918 -DE/DX = 0.0 ! ! R31 R(19,22) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,28) 111.2095 -DE/DX = 0.0 ! ! A2 A(2,1,29) 111.0368 -DE/DX = 0.0 ! ! A3 A(2,1,30) 110.7845 -DE/DX = 0.0 ! ! A4 A(28,1,29) 108.2793 -DE/DX = 0.0 ! ! A5 A(28,1,30) 107.8864 -DE/DX = 0.0 ! ! A6 A(29,1,30) 107.4984 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6406 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.3726 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9833 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1417 -DE/DX = 0.0 ! ! A11 A(2,3,27) 119.3514 -DE/DX = 0.0 ! ! A12 A(4,3,27) 119.5062 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.7996 -DE/DX = 0.0 ! ! A14 A(3,4,26) 119.6396 -DE/DX = 0.0 ! ! A15 A(5,4,26) 119.5452 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.1323 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.8963 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.9711 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.8252 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.5689 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.5799 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.117 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.433 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4471 -DE/DX = 0.0 ! ! A25 A(5,10,11) 120.7817 -DE/DX = 0.0 ! ! A26 A(5,10,15) 120.7611 -DE/DX = 0.0 ! ! A27 A(11,10,15) 118.4572 -DE/DX = 0.0 ! ! A28 A(10,11,12) 120.8261 -DE/DX = 0.0 ! ! A29 A(10,11,25) 119.3461 -DE/DX = 0.0 ! ! A30 A(12,11,25) 119.8102 -DE/DX = 0.0 ! ! A31 A(11,12,13) 120.4784 -DE/DX = 0.0 ! ! A32 A(11,12,24) 121.1487 -DE/DX = 0.0 ! ! A33 A(13,12,24) 118.3707 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.0046 -DE/DX = 0.0 ! ! A35 A(12,13,18) 118.6152 -DE/DX = 0.0 ! ! A36 A(14,13,18) 122.3802 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.476 -DE/DX = 0.0 ! ! A38 A(13,14,17) 120.4002 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.1217 -DE/DX = 0.0 ! ! A40 A(10,15,14) 120.7577 -DE/DX = 0.0 ! ! A41 A(10,15,16) 119.4492 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.7756 -DE/DX = 0.0 ! ! A43 A(13,18,19) 118.5141 -DE/DX = 0.0 ! ! A44 A(13,18,23) 120.6133 -DE/DX = 0.0 ! ! A45 A(19,18,23) 120.8726 -DE/DX = 0.0 ! ! A46 A(18,19,20) 108.6936 -DE/DX = 0.0 ! ! A47 A(18,19,21) 110.5028 -DE/DX = 0.0 ! ! A48 A(18,19,22) 110.4281 -DE/DX = 0.0 ! ! A49 A(20,19,21) 109.7862 -DE/DX = 0.0 ! ! A50 A(20,19,22) 109.7665 -DE/DX = 0.0 ! ! A51 A(21,19,22) 107.6562 -DE/DX = 0.0 ! ! D1 D(28,1,2,3) -166.4212 -DE/DX = 0.0 ! ! D2 D(28,1,2,7) 14.2732 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) -45.7763 -DE/DX = 0.0 ! ! D4 D(29,1,2,7) 134.9181 -DE/DX = 0.0 ! ! D5 D(30,1,2,3) 73.6005 -DE/DX = 0.0 ! ! D6 D(30,1,2,7) -105.7051 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.2803 -DE/DX = 0.0 ! ! D8 D(1,2,3,27) 0.4225 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0483 -DE/DX = 0.0 ! ! D10 D(7,2,3,27) 179.7511 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.0378 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.5761 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.2856 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.1005 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.1877 -DE/DX = 0.0 ! ! D16 D(2,3,4,26) 178.7428 -DE/DX = 0.0 ! ! D17 D(27,3,4,5) -179.5146 -DE/DX = 0.0 ! ! D18 D(27,3,4,26) -0.9596 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.1846 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -179.987 -DE/DX = 0.0 ! ! D21 D(26,4,5,6) -178.741 -DE/DX = 0.0 ! ! D22 D(26,4,5,10) 1.4567 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0513 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -178.1894 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 179.7508 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 1.6128 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 39.1811 -DE/DX = 0.0 ! ! D28 D(4,5,10,15) -140.8199 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) -140.6156 -DE/DX = 0.0 ! ! D30 D(6,5,10,15) 39.3834 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.2913 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.0947 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 178.4291 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.9569 -DE/DX = 0.0 ! ! D35 D(5,10,11,12) -179.9906 -DE/DX = 0.0 ! ! D36 D(5,10,11,25) 1.5371 -DE/DX = 0.0 ! ! D37 D(15,10,11,12) 0.0104 -DE/DX = 0.0 ! ! D38 D(15,10,11,25) -178.4619 -DE/DX = 0.0 ! ! D39 D(5,10,15,14) 179.9907 -DE/DX = 0.0 ! ! D40 D(5,10,15,16) 1.5156 -DE/DX = 0.0 ! ! D41 D(11,10,15,14) -0.0102 -DE/DX = 0.0 ! ! D42 D(11,10,15,16) -178.4854 -DE/DX = 0.0 ! ! D43 D(10,11,12,13) 0.0139 -DE/DX = 0.0 ! ! D44 D(10,11,12,24) -179.4428 -DE/DX = 0.0 ! ! D45 D(25,11,12,13) 178.4791 -DE/DX = 0.0 ! ! D46 D(25,11,12,24) -0.9775 -DE/DX = 0.0 ! ! D47 D(11,12,13,14) -0.038 -DE/DX = 0.0 ! ! D48 D(11,12,13,18) 179.9848 -DE/DX = 0.0 ! ! D49 D(24,12,13,14) 179.4336 -DE/DX = 0.0 ! ! D50 D(24,12,13,18) -0.5437 -DE/DX = 0.0 ! ! D51 D(12,13,14,15) 0.0381 -DE/DX = 0.0 ! ! D52 D(12,13,14,17) 179.5136 -DE/DX = 0.0 ! ! D53 D(18,13,14,15) -179.9856 -DE/DX = 0.0 ! ! D54 D(18,13,14,17) -0.5101 -DE/DX = 0.0 ! ! D55 D(12,13,18,19) -179.8615 -DE/DX = 0.0 ! ! D56 D(12,13,18,23) 0.0909 -DE/DX = 0.0 ! ! D57 D(14,13,18,19) 0.1621 -DE/DX = 0.0 ! ! D58 D(14,13,18,23) -179.8855 -DE/DX = 0.0 ! ! D59 D(13,14,15,10) -0.0142 -DE/DX = 0.0 ! ! D60 D(13,14,15,16) 178.4561 -DE/DX = 0.0 ! ! D61 D(17,14,15,10) -179.4963 -DE/DX = 0.0 ! ! D62 D(17,14,15,16) -1.0261 -DE/DX = 0.0 ! ! D63 D(13,18,19,20) -179.991 -DE/DX = 0.0 ! ! D64 D(13,18,19,21) -59.4565 -DE/DX = 0.0 ! ! D65 D(13,18,19,22) 59.5445 -DE/DX = 0.0 ! ! D66 D(23,18,19,20) 0.0567 -DE/DX = 0.0 ! ! D67 D(23,18,19,21) 120.5912 -DE/DX = 0.0 ! ! D68 D(23,18,19,22) -120.4078 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001274 -0.002829 -0.000100 2 6 0 0.001975 0.003209 1.504552 3 6 0 1.202705 0.009998 2.212294 4 6 0 1.217905 0.000707 3.596993 5 6 0 0.026767 -0.019703 4.324818 6 6 0 -1.174693 -0.026462 3.618731 7 6 0 -1.184096 -0.012180 2.231426 8 1 0 -2.131836 -0.002908 1.704877 9 1 0 -2.113347 -0.012453 4.160258 10 6 0 0.040513 -0.029380 5.805339 11 6 0 0.968582 0.737256 6.517586 12 6 0 0.982360 0.728761 7.899567 13 6 0 0.068191 -0.047255 8.611218 14 6 0 -0.859146 -0.812743 7.908475 15 6 0 -0.872203 -0.803589 6.522394 16 1 0 -1.581901 -1.422487 5.987036 17 1 0 -1.574235 -1.429694 8.438152 18 6 0 0.120638 -0.025466 10.107059 19 6 0 -0.869035 -0.869740 10.875937 20 1 0 -0.689952 -0.734716 11.939195 21 1 0 -1.892111 -0.575911 10.633235 22 1 0 -0.755993 -1.923415 10.613357 23 8 0 0.937774 0.652384 10.684407 24 1 0 1.692592 1.327037 8.456245 25 1 0 1.667548 1.363104 5.975846 26 1 0 2.165568 -0.014377 4.122474 27 1 0 2.140763 0.017878 1.667787 28 1 0 -0.990346 0.230844 -0.393118 29 1 0 0.705717 0.727680 -0.396213 30 1 0 0.289474 -0.983224 -0.384456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504667 0.000000 3 C 2.518812 1.393807 0.000000 4 C 3.798090 2.420083 1.384814 0.000000 5 C 4.325042 2.820469 2.417948 1.396050 0.000000 6 C 3.804393 2.419749 2.762502 2.392851 1.393596 7 C 2.525641 1.391168 2.386982 2.763069 2.418375 8 H 2.728780 2.143202 3.372952 3.847191 3.394693 9 H 4.665782 3.395234 3.845943 3.378562 2.146444 10 C 5.805650 4.301083 3.776535 2.502788 1.480616 11 C 6.630880 5.157874 4.372558 3.022338 2.503644 12 C 7.994217 6.510285 5.736746 4.370090 3.775207 13 C 8.611713 7.107154 6.498972 5.144569 4.286688 14 C 7.996090 6.512875 6.113478 4.854350 3.775758 15 C 6.628926 5.156923 4.852229 3.684211 2.500392 16 H 6.352921 4.963259 4.904562 3.946733 2.705287 17 H 8.701393 7.253445 6.967455 5.768788 4.633659 18 C 10.107919 8.603373 7.968654 6.601941 5.783005 19 C 10.944986 9.452173 8.951244 7.622075 6.666497 20 H 11.981515 10.483562 9.937271 8.589127 7.681384 21 H 10.815336 9.341082 8.990741 7.714492 6.617219 22 H 10.812202 9.341131 8.840387 7.538427 6.616838 23 O 10.745687 9.250237 8.500562 7.122822 6.459567 24 H 8.726253 7.275764 6.400117 5.059328 4.653747 25 H 6.353162 4.961444 4.026326 2.777993 2.707437 26 H 4.657355 3.396316 2.139273 1.083708 2.148358 27 H 2.714885 2.145058 1.084667 2.138644 3.395616 28 H 1.089647 2.153525 3.412685 4.566215 4.832827 29 H 1.091048 2.152444 2.750704 4.091029 4.827804 30 H 1.092446 2.150361 2.926361 4.205002 4.814005 6 7 8 9 10 6 C 0.000000 7 C 1.387410 0.000000 8 H 2.139980 1.084228 0.000000 9 H 1.083753 2.141004 2.455469 0.000000 10 C 2.501598 3.777938 4.640430 2.710294 0.000000 11 C 3.685140 4.854570 5.772573 3.951879 1.398692 12 C 4.852711 6.113130 6.971925 4.910727 2.418191 13 C 5.144912 6.501631 7.248423 4.956951 2.806073 14 C 4.372609 5.742419 6.384372 4.032694 2.417897 15 C 3.021041 4.374473 5.043435 2.783168 1.395212 16 H 2.779131 4.031355 4.544724 2.368069 2.146156 17 H 5.035426 6.378480 6.905334 4.538678 3.391164 18 C 6.616365 7.982988 8.698897 6.352582 4.302468 19 C 7.312427 8.692655 9.298087 6.883575 5.219622 20 H 8.364611 9.747154 10.361266 7.941006 6.217336 21 H 7.072472 8.450413 8.949938 6.501221 5.228988 22 H 7.259376 8.607721 9.216415 6.865616 5.228655 23 O 7.405885 8.740530 9.512301 7.232971 5.007513 24 H 5.784014 6.986931 7.872482 5.893633 3.405368 25 H 3.945278 4.903465 5.877286 4.414033 2.148331 26 H 3.378054 3.846598 4.930779 4.279082 2.710741 27 H 3.847129 3.372430 4.272811 4.930597 4.640325 28 H 4.024316 2.642883 2.399838 4.696121 6.288979 29 H 4.497160 3.320131 3.605557 5.408914 6.282904 30 H 4.368601 3.155499 3.345006 5.231670 6.267803 11 12 13 14 15 11 C 0.000000 12 C 1.382076 0.000000 13 C 2.410282 1.394401 0.000000 14 C 2.770859 2.401554 1.392758 0.000000 15 C 2.400566 2.772022 2.412378 1.386173 0.000000 16 H 3.383923 3.855007 3.391224 2.141516 1.083197 17 H 3.853591 3.388979 2.153753 1.082838 2.134242 18 C 3.766307 2.486854 1.496918 2.532499 3.800135 19 C 4.995448 3.852486 2.585310 2.968026 4.354047 20 H 5.857583 4.610530 3.481783 4.035024 5.420304 21 H 5.181365 4.175846 2.865452 2.923598 4.241588 22 H 5.179640 4.173795 2.864929 2.925854 4.243052 23 O 4.167799 2.786244 2.354524 3.616811 4.766364 24 H 2.151843 1.082706 2.133395 3.374919 3.854545 25 H 1.083384 2.138358 3.390021 3.854030 3.382840 26 H 2.781059 4.027241 4.954684 4.911220 3.951015 27 H 5.041038 6.378270 7.246449 6.973921 5.772346 28 H 7.200811 8.538625 9.070607 8.367959 6.993448 29 H 6.918801 8.300391 9.063155 8.590084 7.259596 30 H 7.145587 8.487404 9.046941 8.373833 7.006164 16 17 18 19 20 16 H 0.000000 17 H 2.451139 0.000000 18 C 4.671712 2.762191 0.000000 19 C 4.971425 2.598779 1.511100 0.000000 20 H 6.057788 3.677261 2.125280 1.086655 0.000000 21 H 4.732873 2.376632 2.151978 1.091753 1.782115 22 H 4.726087 2.375878 2.151053 1.091769 1.781913 23 O 5.720065 3.961174 1.208521 2.370253 2.479523 24 H 4.937527 4.274582 2.650564 4.152429 4.696625 25 H 4.280019 4.936783 4.624713 5.952372 6.746865 26 H 4.416207 5.883394 6.324327 7.453169 8.353084 27 H 5.881223 7.857132 8.677793 9.728144 10.680878 28 H 6.617386 9.004979 10.561898 11.323321 12.373701 29 H 7.113528 9.375417 10.546481 11.493170 12.499951 30 H 6.655141 9.028353 10.536493 11.320401 12.365007 21 22 23 24 25 21 H 0.000000 22 H 1.762648 0.000000 23 O 3.085381 3.083608 0.000000 24 H 4.605496 4.605881 2.447369 0.000000 25 H 6.174319 6.179099 4.817493 2.480787 0.000000 26 H 7.692209 7.369634 6.709024 4.561213 2.362301 27 H 9.848651 9.601199 9.118619 6.928052 4.537945 28 H 11.092543 11.217765 11.251973 9.311875 6.993577 29 H 11.405998 11.418210 11.083305 8.927438 6.475494 30 H 11.238983 11.087328 11.207820 9.244676 6.917932 26 27 28 29 30 26 H 0.000000 27 H 2.455024 0.000000 28 H 5.514571 3.754535 0.000000 29 H 4.806282 2.612140 1.767339 0.000000 30 H 4.977028 2.939588 1.764079 1.760849 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.789474 0.051171 0.025424 2 6 0 -4.285101 0.033050 0.001833 3 6 0 -3.580159 -1.065170 0.491391 4 6 0 -2.195515 -1.086682 0.488285 5 6 0 -1.464874 -0.003494 -0.003468 6 6 0 -2.168160 1.095362 -0.493382 7 6 0 -3.555498 1.109539 -0.492333 8 1 0 -4.080064 1.969947 -0.892430 9 1 0 -1.624870 1.936566 -0.907786 10 6 0 0.015588 -0.024330 -0.008076 11 6 0 0.714020 -1.194641 -0.322566 12 6 0 2.095936 -1.215176 -0.326957 13 6 0 2.821346 -0.065489 -0.016547 14 6 0 2.132399 1.103596 0.297085 15 6 0 0.746371 1.123233 0.301235 16 1 0 0.222076 2.031823 0.571224 17 1 0 2.672994 2.007314 0.549254 18 6 0 4.316562 -0.134795 -0.033627 19 6 0 5.100400 1.111611 0.306218 20 1 0 6.161079 0.883437 0.245258 21 1 0 4.855464 1.918360 -0.387386 22 1 0 4.853702 1.454217 1.313054 23 8 0 4.881708 -1.165999 -0.312467 24 1 0 2.641863 -2.115758 -0.578289 25 1 0 0.161263 -2.087370 -0.589429 26 1 0 -1.671928 -1.944569 0.893637 27 1 0 -4.126762 -1.915011 0.885724 28 1 0 -6.183863 0.853621 -0.597361 29 1 0 -6.198238 -0.894061 -0.334899 30 1 0 -6.159439 0.202761 1.042077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2387622 0.2035779 0.1904090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.61403 -10.63183 -10.56607 -10.55815 -10.55739 Alpha occ. eigenvalues -- -10.55656 -10.55453 -10.55236 -10.55096 -10.55012 Alpha occ. eigenvalues -- -10.54885 -10.54879 -10.54553 -10.54535 -10.54038 Alpha occ. eigenvalues -- -10.53838 -1.17113 -0.98995 -0.96830 -0.90417 Alpha occ. eigenvalues -- -0.86635 -0.85816 -0.84978 -0.83218 -0.78422 Alpha occ. eigenvalues -- -0.72008 -0.71474 -0.68688 -0.66725 -0.63971 Alpha occ. eigenvalues -- -0.60744 -0.56650 -0.55694 -0.54212 -0.53272 Alpha occ. eigenvalues -- -0.52166 -0.52077 -0.50813 -0.50216 -0.49892 Alpha occ. eigenvalues -- -0.49497 -0.49200 -0.46405 -0.46208 -0.45224 Alpha occ. eigenvalues -- -0.43979 -0.43712 -0.42308 -0.41590 -0.40543 Alpha occ. eigenvalues -- -0.39935 -0.33615 -0.32764 -0.32009 -0.31527 Alpha occ. eigenvalues -- -0.28251 Alpha virt. eigenvalues -- -0.03634 0.00496 0.00685 0.01086 0.01292 Alpha virt. eigenvalues -- 0.01704 0.02113 0.02571 0.03559 0.04136 Alpha virt. eigenvalues -- 0.04493 0.04833 0.05196 0.05605 0.05756 Alpha virt. eigenvalues -- 0.06041 0.06094 0.07089 0.07716 0.08130 Alpha virt. eigenvalues -- 0.08571 0.08996 0.09213 0.09767 0.10681 Alpha virt. eigenvalues -- 0.10762 0.11685 0.11998 0.12127 0.12594 Alpha virt. eigenvalues -- 0.13135 0.14018 0.14078 0.15156 0.15352 Alpha virt. eigenvalues -- 0.15870 0.16058 0.16506 0.16988 0.17861 Alpha virt. eigenvalues -- 0.18126 0.18158 0.19154 0.19499 0.19701 Alpha virt. eigenvalues -- 0.20039 0.20454 0.20838 0.20908 0.21321 Alpha virt. eigenvalues -- 0.21844 0.22128 0.22276 0.22685 0.22970 Alpha virt. eigenvalues -- 0.23350 0.23582 0.23969 0.24382 0.24697 Alpha virt. eigenvalues -- 0.24947 0.25314 0.25854 0.26078 0.26176 Alpha virt. eigenvalues -- 0.26464 0.27106 0.27591 0.27869 0.28385 Alpha virt. eigenvalues -- 0.29264 0.29581 0.29707 0.30308 0.30618 Alpha virt. eigenvalues -- 0.30997 0.31469 0.31678 0.32409 0.32839 Alpha virt. eigenvalues -- 0.33366 0.34231 0.34491 0.35150 0.36136 Alpha virt. eigenvalues -- 0.36538 0.37872 0.39197 0.40000 0.40280 Alpha virt. eigenvalues -- 0.41770 0.42264 0.43372 0.44566 0.44897 Alpha virt. eigenvalues -- 0.46119 0.48856 0.48973 0.50645 0.51150 Alpha virt. eigenvalues -- 0.52637 0.53450 0.54063 0.54244 0.54975 Alpha virt. eigenvalues -- 0.55675 0.56114 0.56538 0.56967 0.57412 Alpha virt. eigenvalues -- 0.57621 0.57681 0.58103 0.58951 0.59641 Alpha virt. eigenvalues -- 0.60192 0.60806 0.61135 0.61870 0.63178 Alpha virt. eigenvalues -- 0.63447 0.63573 0.64333 0.64871 0.65679 Alpha virt. eigenvalues -- 0.65869 0.66238 0.67204 0.68213 0.68571 Alpha virt. eigenvalues -- 0.69494 0.69524 0.70004 0.70154 0.71109 Alpha virt. eigenvalues -- 0.71609 0.72000 0.72355 0.72573 0.73324 Alpha virt. eigenvalues -- 0.74158 0.74449 0.75145 0.75598 0.76286 Alpha virt. eigenvalues -- 0.76493 0.76671 0.77754 0.78935 0.79171 Alpha virt. eigenvalues -- 0.80191 0.80633 0.81333 0.82612 0.82743 Alpha virt. eigenvalues -- 0.83916 0.84238 0.84969 0.85104 0.85313 Alpha virt. eigenvalues -- 0.85944 0.86490 0.87493 0.88053 0.88521 Alpha virt. eigenvalues -- 0.88796 0.89391 0.90721 0.91374 0.92196 Alpha virt. eigenvalues -- 0.93464 0.93549 0.94318 0.94672 0.97590 Alpha virt. eigenvalues -- 0.98018 0.99015 1.00005 1.01823 1.02444 Alpha virt. eigenvalues -- 1.03867 1.05379 1.05728 1.07344 1.08240 Alpha virt. eigenvalues -- 1.08892 1.09101 1.09862 1.12528 1.13953 Alpha virt. eigenvalues -- 1.14194 1.14838 1.15828 1.16757 1.18303 Alpha virt. eigenvalues -- 1.18782 1.20152 1.20824 1.21908 1.22769 Alpha virt. eigenvalues -- 1.23337 1.24205 1.24706 1.25896 1.26364 Alpha virt. eigenvalues -- 1.28914 1.28970 1.30682 1.31574 1.32194 Alpha virt. eigenvalues -- 1.32523 1.34022 1.34983 1.36055 1.37709 Alpha virt. eigenvalues -- 1.37817 1.39000 1.39294 1.40670 1.41381 Alpha virt. eigenvalues -- 1.41889 1.43878 1.44410 1.45367 1.46458 Alpha virt. eigenvalues -- 1.46984 1.47127 1.49667 1.49691 1.50101 Alpha virt. eigenvalues -- 1.52112 1.53735 1.55947 1.57691 1.61070 Alpha virt. eigenvalues -- 1.62469 1.64447 1.65482 1.67629 1.69505 Alpha virt. eigenvalues -- 1.69544 1.71142 1.72859 1.73594 1.74940 Alpha virt. eigenvalues -- 1.75966 1.77945 1.78148 1.81174 1.81912 Alpha virt. eigenvalues -- 1.82028 1.82626 1.84249 1.85893 1.86441 Alpha virt. eigenvalues -- 1.87949 1.89646 1.90035 1.92699 1.93909 Alpha virt. eigenvalues -- 1.97528 1.99467 2.01266 2.01902 2.02145 Alpha virt. eigenvalues -- 2.02820 2.04204 2.07099 2.12975 2.18173 Alpha virt. eigenvalues -- 2.19482 2.23978 2.26253 2.27282 2.28550 Alpha virt. eigenvalues -- 2.29922 2.32191 2.32976 2.34341 2.37563 Alpha virt. eigenvalues -- 2.38056 2.39337 2.39904 2.40676 2.43077 Alpha virt. eigenvalues -- 2.47795 2.48502 2.51693 2.53327 2.57308 Alpha virt. eigenvalues -- 2.58729 2.61721 2.64472 2.65612 2.66760 Alpha virt. eigenvalues -- 2.68919 2.69457 2.73515 2.73879 2.75494 Alpha virt. eigenvalues -- 2.76935 2.77129 2.77544 2.78186 2.78544 Alpha virt. eigenvalues -- 2.80859 2.81821 2.84422 2.86961 2.87816 Alpha virt. eigenvalues -- 2.88288 2.93220 2.93889 2.94174 2.94696 Alpha virt. eigenvalues -- 2.96594 2.97066 2.99277 2.99682 3.01085 Alpha virt. eigenvalues -- 3.05228 3.06469 3.07238 3.09036 3.10032 Alpha virt. eigenvalues -- 3.10804 3.13270 3.13866 3.15112 3.16569 Alpha virt. eigenvalues -- 3.17164 3.17767 3.18102 3.19462 3.20448 Alpha virt. eigenvalues -- 3.22519 3.24890 3.25511 3.25847 3.27489 Alpha virt. eigenvalues -- 3.30395 3.30767 3.31669 3.32077 3.33374 Alpha virt. eigenvalues -- 3.34295 3.35929 3.36419 3.37376 3.37479 Alpha virt. eigenvalues -- 3.38960 3.40033 3.40313 3.41656 3.43440 Alpha virt. eigenvalues -- 3.45051 3.46074 3.46654 3.47997 3.48737 Alpha virt. eigenvalues -- 3.50010 3.51344 3.51799 3.53959 3.55415 Alpha virt. eigenvalues -- 3.55945 3.56650 3.57256 3.57586 3.58717 Alpha virt. eigenvalues -- 3.59200 3.60161 3.60543 3.61577 3.62170 Alpha virt. eigenvalues -- 3.63627 3.64487 3.64842 3.66801 3.66995 Alpha virt. eigenvalues -- 3.68403 3.68744 3.70080 3.71102 3.72300 Alpha virt. eigenvalues -- 3.73410 3.73637 3.74831 3.76896 3.78836 Alpha virt. eigenvalues -- 3.79489 3.82007 3.84001 3.84713 3.86454 Alpha virt. eigenvalues -- 3.87061 3.88117 3.89981 3.90357 3.91565 Alpha virt. eigenvalues -- 3.94105 3.98347 3.99307 3.99742 4.02016 Alpha virt. eigenvalues -- 4.04164 4.04758 4.08379 4.10053 4.11829 Alpha virt. eigenvalues -- 4.12327 4.15234 4.15776 4.18135 4.18741 Alpha virt. eigenvalues -- 4.19959 4.21253 4.24685 4.32693 4.34884 Alpha virt. eigenvalues -- 4.39024 4.46889 4.54361 4.55113 4.67270 Alpha virt. eigenvalues -- 4.68747 4.75178 4.82357 4.82631 4.88505 Alpha virt. eigenvalues -- 5.13020 5.20007 5.31354 5.32165 5.53072 Alpha virt. eigenvalues -- 6.16187 6.83431 6.89041 7.05535 7.24017 Alpha virt. eigenvalues -- 7.29128 23.73203 23.85567 24.00471 24.03485 Alpha virt. eigenvalues -- 24.07880 24.10826 24.13137 24.15490 24.20681 Alpha virt. eigenvalues -- 24.22029 24.24188 24.27277 24.27929 24.29471 Alpha virt. eigenvalues -- 24.34390 50.17492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.999847 -0.624053 -0.053749 -0.096437 -0.075340 -0.006378 2 C -0.624053 6.208399 0.052590 0.470004 -0.784376 0.424761 3 C -0.053749 0.052590 7.686210 -0.932466 -0.064663 -1.276859 4 C -0.096437 0.470004 -0.932466 9.427163 -0.307842 -1.219346 5 C -0.075340 -0.784376 -0.064663 -0.307842 7.032757 -0.393426 6 C -0.006378 0.424761 -1.276859 -1.219346 -0.393426 9.894490 7 C 0.278447 -0.209997 0.531914 -1.351819 0.093101 -1.606251 8 H -0.005403 -0.013074 0.003068 -0.005443 0.020846 0.033154 9 H -0.000668 -0.007438 -0.009150 0.009169 0.000747 0.325690 10 C 0.025106 -0.062976 0.158269 -0.192721 -0.161043 -0.229019 11 C 0.008874 -0.056069 0.217055 0.070730 -0.156256 -0.041695 12 C 0.004112 0.046612 -0.084570 -0.097569 0.061533 0.282960 13 C 0.002342 0.006760 0.003978 -0.008332 -0.107328 0.044553 14 C -0.002413 0.056388 -0.101001 0.188743 0.002193 0.132062 15 C -0.017095 0.018032 -0.059807 0.116452 -0.183273 0.149503 16 H -0.000220 0.001034 -0.000780 -0.018351 -0.011937 0.049578 17 H -0.000005 -0.000126 0.000010 0.000472 -0.002310 -0.001671 18 C 0.000054 -0.000615 0.001003 -0.018563 0.042290 -0.000514 19 C -0.000011 0.000129 -0.000538 0.000298 -0.005616 0.001843 20 H 0.000000 0.000000 0.000000 0.000003 -0.000028 -0.000009 21 H 0.000000 -0.000002 -0.000007 0.000014 0.000067 0.000197 22 H 0.000000 0.000002 0.000009 -0.000056 0.000077 -0.000105 23 O 0.000000 -0.000011 -0.000069 -0.000346 -0.003116 0.000524 24 H -0.000004 -0.000045 -0.000129 -0.000511 -0.000958 0.000249 25 H -0.000245 0.000142 -0.001763 0.042703 -0.011391 -0.018729 26 H 0.000286 -0.004208 0.012481 0.332188 -0.005699 0.002903 27 H -0.005407 0.017311 0.285407 0.019428 0.013339 -0.012574 28 H 0.484811 -0.185661 -0.082049 0.009148 -0.001734 0.035812 29 H 0.414997 -0.076197 0.071345 0.024255 0.003488 0.008673 30 H 0.350562 0.071423 -0.045793 -0.009454 0.002626 -0.005968 7 8 9 10 11 12 1 C 0.278447 -0.005403 -0.000668 0.025106 0.008874 0.004112 2 C -0.209997 -0.013074 -0.007438 -0.062976 -0.056069 0.046612 3 C 0.531914 0.003068 -0.009150 0.158269 0.217055 -0.084570 4 C -1.351819 -0.005443 0.009169 -0.192721 0.070730 -0.097569 5 C 0.093101 0.020846 0.000747 -0.161043 -0.156256 0.061533 6 C -1.606251 0.033154 0.325690 -0.229019 -0.041695 0.282960 7 C 8.461286 0.309375 0.011807 0.159580 -0.023372 -0.126491 8 H 0.309375 0.535223 -0.004606 -0.000385 0.000500 0.000138 9 H 0.011807 -0.004606 0.524369 0.002052 -0.005654 -0.004654 10 C 0.159580 -0.000385 0.002052 6.463330 0.877952 -0.997056 11 C -0.023372 0.000500 -0.005654 0.877952 7.264953 0.136110 12 C -0.126491 0.000138 -0.004654 -0.997056 0.136110 7.471766 13 C -0.005805 -0.000083 -0.000746 -0.621796 -0.378614 0.829099 14 C -0.115675 -0.000118 -0.000827 -0.794744 -0.979784 -0.677916 15 C 0.128987 -0.002109 0.025139 0.667956 -0.627827 -0.954242 16 H -0.003816 0.000051 0.000390 -0.034634 -0.007365 -0.003047 17 H 0.000048 0.000000 0.000046 0.028018 0.004407 0.006626 18 C -0.000183 -0.000003 -0.000145 -0.034676 -0.242383 -0.056095 19 C -0.000777 0.000000 -0.000015 -0.010324 -0.042469 -0.204283 20 H 0.000000 0.000000 0.000000 0.001199 -0.000178 -0.004201 21 H 0.000061 0.000000 0.000000 0.003118 0.002919 0.010588 22 H -0.000040 0.000000 0.000000 -0.002163 0.002715 0.016746 23 O -0.000012 0.000000 0.000000 0.021348 0.070371 0.034949 24 H -0.000069 0.000000 0.000001 0.021959 -0.029145 0.384571 25 H 0.000819 0.000001 0.000084 -0.031757 0.412632 -0.040760 26 H -0.004221 0.000075 -0.000374 0.003396 0.022054 -0.000635 27 H 0.025349 -0.000310 0.000077 -0.000428 -0.000982 -0.000240 28 H 0.108097 0.002979 -0.000035 0.000114 -0.000171 -0.000005 29 H -0.083365 0.000063 0.000018 0.000026 0.000034 0.000005 30 H -0.002528 0.000330 0.000003 -0.000569 0.000269 0.000028 13 14 15 16 17 18 1 C 0.002342 -0.002413 -0.017095 -0.000220 -0.000005 0.000054 2 C 0.006760 0.056388 0.018032 0.001034 -0.000126 -0.000615 3 C 0.003978 -0.101001 -0.059807 -0.000780 0.000010 0.001003 4 C -0.008332 0.188743 0.116452 -0.018351 0.000472 -0.018563 5 C -0.107328 0.002193 -0.183273 -0.011937 -0.002310 0.042290 6 C 0.044553 0.132062 0.149503 0.049578 -0.001671 -0.000514 7 C -0.005805 -0.115675 0.128987 -0.003816 0.000048 -0.000183 8 H -0.000083 -0.000118 -0.002109 0.000051 0.000000 -0.000003 9 H -0.000746 -0.000827 0.025139 0.000390 0.000046 -0.000145 10 C -0.621796 -0.794744 0.667956 -0.034634 0.028018 -0.034676 11 C -0.378614 -0.979784 -0.627827 -0.007365 0.004407 -0.242383 12 C 0.829099 -0.677916 -0.954242 -0.003047 0.006626 -0.056095 13 C 6.883448 -0.026329 -0.563425 0.008587 0.002653 -1.156900 14 C -0.026329 7.350129 0.688140 -0.017775 0.338084 0.866348 15 C -0.563425 0.688140 6.824123 0.389063 -0.028726 0.093843 16 H 0.008587 -0.017775 0.389063 0.519500 -0.004213 -0.000433 17 H 0.002653 0.338084 -0.028726 -0.004213 0.536714 -0.011378 18 C -1.156900 0.866348 0.093843 -0.000433 -0.011378 6.731228 19 C 0.267699 -0.024470 0.036934 0.000145 -0.003221 -0.489855 20 H 0.011639 0.014452 0.003247 -0.000001 0.000310 -0.077431 21 H -0.004418 -0.022084 0.011615 0.000025 -0.001756 -0.018468 22 H 0.008428 -0.010716 -0.020845 -0.000014 -0.001544 -0.017188 23 O 0.068722 -0.140723 -0.008314 0.000013 0.000459 0.124024 24 H -0.004418 -0.003211 -0.002722 0.000064 -0.000295 -0.018881 25 H 0.005950 -0.006100 -0.003729 -0.000347 0.000089 -0.000104 26 H -0.000746 -0.004807 -0.007306 0.000084 0.000001 -0.000095 27 H -0.000056 0.000076 0.000553 0.000001 0.000000 -0.000003 28 H -0.000004 0.000032 0.000116 0.000000 0.000000 0.000000 29 H 0.000001 0.000016 0.000207 0.000000 0.000000 0.000000 30 H -0.000005 -0.000028 -0.000388 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000011 0.000000 0.000000 0.000000 0.000000 -0.000004 2 C 0.000129 0.000000 -0.000002 0.000002 -0.000011 -0.000045 3 C -0.000538 0.000000 -0.000007 0.000009 -0.000069 -0.000129 4 C 0.000298 0.000003 0.000014 -0.000056 -0.000346 -0.000511 5 C -0.005616 -0.000028 0.000067 0.000077 -0.003116 -0.000958 6 C 0.001843 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-0.032562 0.506721 0.002013 0.000015 23 O -0.007209 0.001362 0.002074 0.002013 8.254172 0.004874 24 H 0.001294 -0.000002 0.000017 0.000015 0.004874 0.486416 25 H -0.000039 0.000000 0.000000 -0.000001 0.000191 -0.003980 26 H -0.000013 0.000000 0.000000 0.000000 -0.000001 0.000042 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000245 0.000286 -0.005407 0.484811 0.414997 0.350562 2 C 0.000142 -0.004208 0.017311 -0.185661 -0.076197 0.071423 3 C -0.001763 0.012481 0.285407 -0.082049 0.071345 -0.045793 4 C 0.042703 0.332188 0.019428 0.009148 0.024255 -0.009454 5 C -0.011391 -0.005699 0.013339 -0.001734 0.003488 0.002626 6 C -0.018729 0.002903 -0.012574 0.035812 0.008673 -0.005968 7 C 0.000819 -0.004221 0.025349 0.108097 -0.083365 -0.002528 8 H 0.000001 0.000075 -0.000310 0.002979 0.000063 0.000330 9 H 0.000084 -0.000374 0.000077 -0.000035 0.000018 0.000003 10 C -0.031757 0.003396 -0.000428 0.000114 0.000026 -0.000569 11 C 0.412632 0.022054 -0.000982 -0.000171 0.000034 0.000269 12 C -0.040760 -0.000635 -0.000240 -0.000005 0.000005 0.000028 13 C 0.005950 -0.000746 -0.000056 -0.000004 0.000001 -0.000005 14 C -0.006100 -0.004807 0.000076 0.000032 0.000016 -0.000028 15 C -0.003729 -0.007306 0.000553 0.000116 0.000207 -0.000388 16 H -0.000347 0.000084 0.000001 0.000000 0.000000 0.000000 17 H 0.000089 0.000001 0.000000 0.000000 0.000000 0.000000 18 C -0.000104 -0.000095 -0.000003 0.000000 0.000000 0.000000 19 C -0.000039 -0.000013 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000191 -0.000001 0.000000 0.000000 0.000000 0.000000 24 H -0.003980 0.000042 0.000000 0.000000 0.000000 0.000000 25 H 0.518824 0.000503 0.000044 0.000000 0.000001 0.000000 26 H 0.000503 0.522794 -0.004745 0.000014 -0.000010 0.000001 27 H 0.000044 -0.004745 0.532374 0.000075 0.000929 0.000590 28 H 0.000000 0.000014 0.000075 0.523056 -0.024307 -0.024227 29 H 0.000001 -0.000010 0.000929 -0.024307 0.528003 -0.032972 30 H 0.000000 0.000001 0.000590 -0.024227 -0.032972 0.515209 Mulliken charges: 1 1 C -0.682011 2 C 0.651262 3 C -0.309949 4 C -0.451516 5 C 1.003272 6 C -0.574406 7 C -0.574451 8 H 0.125734 9 H 0.134721 10 C 0.740869 11 C -0.499609 12 C -0.034079 13 C 0.735145 14 C -0.707941 15 C -0.674101 16 H 0.134398 17 H 0.137307 18 C 0.285123 19 C -0.623312 20 H 0.186362 21 H 0.177865 22 H 0.177932 23 O -0.425297 24 H 0.164867 25 H 0.136962 26 H 0.136039 27 H 0.129193 28 H 0.153939 29 H 0.164791 30 H 0.180891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182390 2 C 0.651262 3 C -0.180757 4 C -0.315478 5 C 1.003272 6 C -0.439685 7 C -0.448717 10 C 0.740869 11 C -0.362647 12 C 0.130788 13 C 0.735145 14 C -0.570634 15 C -0.539702 18 C 0.285123 19 C -0.081153 23 O -0.425297 Electronic spatial extent (au): = 5531.4435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9333 Y= 2.2971 Z= 0.6677 Tot= 3.7851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.8900 YY= -88.7384 ZZ= -98.0878 XY= 12.7052 XZ= 3.1750 YZ= -1.5332 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9846 YY= 5.1670 ZZ= -4.1824 XY= 12.7052 XZ= 3.1750 YZ= -1.5332 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -102.0507 YYY= -0.9242 ZZZ= 0.5046 XYY= -7.0225 XXY= 63.1345 XXZ= 18.4318 XZZ= 9.6745 YZZ= -0.0160 YYZ= -0.6455 XYZ= 7.9063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6710.2201 YYYY= -644.6339 ZZZZ= -200.4173 XXXY= 314.9972 XXXZ= 79.1263 YYYX= 3.3043 YYYZ= -4.0539 ZZZX= -5.4682 ZZZY= 1.4750 XXYY= -1239.4453 XXZZ= -1166.5791 YYZZ= -142.5131 XXYZ= -39.1807 YYXZ= 4.9523 ZZXY= -2.8805 N-N= 9.563819114364D+02 E-N=-3.435075187267D+03 KE= 6.526296324693D+02 B after Tr= -0.001921 -0.000949 0.000036 Rot= 0.999999 -0.000038 -0.000130 0.001596 Ang= -0.18 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 C,5,B9,4,A8,3,D7,0 C,10,B10,5,A9,4,D8,0 C,11,B11,10,A10,5,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,14,B14,13,A13,12,D12,0 H,15,B15,14,A14,13,D13,0 H,14,B16,13,A15,12,D14,0 C,13,B17,12,A16,11,D15,0 C,18,B18,13,A17,12,D16,0 H,19,B19,18,A18,13,D17,0 H,19,B20,18,A19,13,D18,0 H,19,B21,18,A20,13,D19,0 O,18,B22,19,A21,20,D20,0 H,12,B23,11,A22,10,D21,0 H,11,B24,10,A23,15,D22,0 H,4,B25,3,A24,2,D23,0 H,3,B26,2,A25,7,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 H,1,B29,2,A28,3,D27,0 Variables: B1=1.50466692 B2=1.393807 B3=1.384814 B4=1.39605015 B5=1.39359648 B6=1.38741024 B7=1.08422756 B8=1.08375258 B9=1.48061595 B10=1.39869195 B11=1.38207583 B12=1.3944008 B13=1.39275767 B14=1.38617263 B15=1.08319656 B16=1.08283808 B17=1.49691835 B18=1.51110032 B19=1.08665465 B20=1.09175283 B21=1.09176891 B22=1.20852101 B23=1.08270628 B24=1.08338394 B25=1.08370804 B26=1.08466685 B27=1.08964673 B28=1.09104796 B29=1.09244559 A1=120.64058496 A2=121.14173961 A3=120.79955872 A4=118.13226092 A5=120.82519477 A6=119.44711769 A7=119.56893389 A8=120.89633594 A9=120.78173686 A10=120.82613423 A11=120.47838146 A12=119.0045798 A13=120.47604012 A14=119.77560551 A15=120.40018606 A16=118.61521618 A17=118.51408344 A18=108.69357643 A19=110.50280948 A20=110.42812932 A21=120.87257811 A22=121.14874025 A23=119.34607377 A24=119.63960722 A25=119.35135169 A26=111.20954614 A27=111.03679458 A28=110.78448162 D1=-179.28028936 D2=0.18773392 D3=-0.18461831 D4=-0.05133702 D5=-179.09473106 D6=-178.189366 D7=-179.98695339 D8=39.181058 D9=-179.99059082 D10=0.01388037 D11=-0.03795554 D12=0.0380955 D13=178.45605373 D14=179.51357753 D15=179.98482147 D16=-179.86149618 D17=-179.99097795 D18=-59.45648377 D19=59.54450426 D20=0.05672391 D21=-179.44277956 D22=-178.46191723 D23=178.7427654 D24=179.75114928 D25=-166.42118719 D26=-45.77633977 D27=73.60054471 1\1\GINC-COMPUTE-0-2\FOpt\RM062X\6-311+G(2d,p)\C15H14O1\ZDANOVSKAIA\25 -May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\14. A2 \\0,1\C,0.000086741,-0.0033403621,-0.0001091693\C,0.0033360405,0.00269 79846,1.5045421218\C,1.2040661335,0.0094872472,2.2122843866\C,1.219265 4471,0.0001963133,3.5969838045\C,0.0281273457,-0.0202142202,4.32480895 46\C,-1.1733324834,-0.0269730925,3.6187213215\C,-1.1827357987,-0.01269 09699,2.2314164579\H,-2.1304749133,-0.0034194044,1.704867313\H,-2.1119 867145,-0.0129636297,4.160248436\C,0.0418738485,-0.0298911824,5.805329 4673\C,0.9699426264,0.7367452323,6.5175766945\C,0.9837205441,0.7282502 849,7.8995577398\C,0.0695515613,-0.0477662664,8.6112086278\C,-0.857785 3695,-0.8132544223,7.9084654176\C,-0.8708418643,-0.804100047,6.5223845 092\H,-1.5805404674,-1.4229976914,5.9870263319\H,-1.5728738483,-1.4302 054711,8.4381428549\C,0.1219985587,-0.0259771544,10.1070492281\C,-0.86 76739948,-0.8702507212,10.8759279949\H,-0.6885916183,-0.7352271129,11. 9391854702\H,-1.890749987,-0.5764217409,10.6332259224\H,-0.7546322824, -1.9239263758,10.6133474446\O,0.9391346738,0.6518728091,10.6843975092\ H,1.6939522445,1.3265261098,8.4562352539\H,1.6689084396,1.3625932065,5 .9758370183\H,2.1669285066,-0.0148877259,4.1224648278\H,2.1421241111,0 .0173668592,1.6677778922\H,-0.9889853774,0.2303325133,-0.3931274022\H, 0.7070777457,0.7271689058,-0.3962222671\H,0.2908343059,-0.9837350687,- 0.3844650423\\Version=EM64L-G09RevD.01\State=1-A\HF=-655.1745884\RMSD= 6.124e-09\RMSF=2.188e-06\Dipole=-0.7070099,-0.6006253,-1.1649118\Quadr upole=3.5152467,-2.5631768,-0.9520699,2.0436918,-7.5382072,-6.1368578\ PG=C01 [X(C15H14O1)]\\@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 8 hours 6 minutes 9.7 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 09 at Thu May 25 10:03:34 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124593/Gau-24281.chk" ------ 14. A2 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0012739111,-0.0028292993,-0.000099725 C,0,0.0019753885,0.0032090474,1.5045515661 C,0,1.2027054815,0.00999831,2.2122938308 C,0,1.2179047951,0.0007073761,3.5969932487 C,0,0.0267666936,-0.0197031574,4.3248183988 C,0,-1.1746931354,-0.0264620297,3.6187307658 C,0,-1.1840964507,-0.0121799071,2.2314259021 H,0,-2.1318355654,-0.0029083416,1.7048767572 H,0,-2.1133473665,-0.0124525669,4.1602578802 C,0,0.0405131964,-0.0293801196,5.8053389115 C,0,0.9685819744,0.7372562951,6.5175861387 C,0,0.9823598921,0.7287613477,7.8995671841 C,0,0.0681909092,-0.0472552036,8.611218072 C,0,-0.8591460215,-0.8127433595,7.9084748619 C,0,-0.8722025164,-0.8035889842,6.5223939534 H,0,-1.5819011194,-1.4224866286,5.9870357761 H,0,-1.5742345004,-1.4296944083,8.4381522991 C,0,0.1206379067,-0.0254660916,10.1070586724 C,0,-0.8690346468,-0.8697396584,10.8759374391 H,0,-0.6899522703,-0.7347160501,11.9391949145 H,0,-1.892110639,-0.5759106781,10.6332353666 H,0,-0.7559929345,-1.923415313,10.6133568888 O,0,0.9377740217,0.6523838719,10.6844069534 H,0,1.6925915924,1.3270371726,8.4562446982 H,0,1.6675477876,1.3631042693,5.9758464626 H,0,2.1655678545,-0.0143766631,4.1224742721 H,0,2.140763459,0.017877922,1.6677873364 H,0,-0.9903460295,0.2308435761,-0.393117958 H,0,0.7057170937,0.7276799686,-0.3962128228 H,0,0.2894736538,-0.9832240059,-0.3844555981 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5047 calculate D2E/DX2 analytically ! ! R2 R(1,28) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(1,29) 1.091 calculate D2E/DX2 analytically ! ! R4 R(1,30) 1.0924 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3938 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3912 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3848 calculate D2E/DX2 analytically ! ! R8 R(3,27) 1.0847 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3961 calculate D2E/DX2 analytically ! ! R10 R(4,26) 1.0837 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.4806 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3874 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3987 calculate D2E/DX2 analytically ! ! R17 R(10,15) 1.3952 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.3821 calculate D2E/DX2 analytically ! ! R19 R(11,25) 1.0834 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.3944 calculate D2E/DX2 analytically ! ! R21 R(12,24) 1.0827 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.3928 calculate D2E/DX2 analytically ! ! R23 R(13,18) 1.4969 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.3862 calculate D2E/DX2 analytically ! ! R25 R(14,17) 1.0828 calculate D2E/DX2 analytically ! ! R26 R(15,16) 1.0832 calculate D2E/DX2 analytically ! ! R27 R(18,19) 1.5111 calculate D2E/DX2 analytically ! ! R28 R(18,23) 1.2085 calculate D2E/DX2 analytically ! ! R29 R(19,20) 1.0867 calculate D2E/DX2 analytically ! ! R30 R(19,21) 1.0918 calculate D2E/DX2 analytically ! ! R31 R(19,22) 1.0918 calculate D2E/DX2 analytically ! ! A1 A(2,1,28) 111.2095 calculate D2E/DX2 analytically ! ! A2 A(2,1,29) 111.0368 calculate D2E/DX2 analytically ! ! A3 A(2,1,30) 110.7845 calculate D2E/DX2 analytically ! ! A4 A(28,1,29) 108.2793 calculate D2E/DX2 analytically ! ! A5 A(28,1,30) 107.8864 calculate D2E/DX2 analytically ! ! A6 A(29,1,30) 107.4984 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.6406 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.3726 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.9833 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.1417 calculate D2E/DX2 analytically ! ! A11 A(2,3,27) 119.3514 calculate D2E/DX2 analytically ! ! A12 A(4,3,27) 119.5062 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.7996 calculate D2E/DX2 analytically ! ! A14 A(3,4,26) 119.6396 calculate D2E/DX2 analytically ! ! A15 A(5,4,26) 119.5452 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.1323 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.8963 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.9711 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.8252 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.5689 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.5799 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.117 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.433 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.4471 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 120.7817 calculate D2E/DX2 analytically ! ! A26 A(5,10,15) 120.7611 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 118.4572 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 120.8261 calculate D2E/DX2 analytically ! ! A29 A(10,11,25) 119.3461 calculate D2E/DX2 analytically ! ! A30 A(12,11,25) 119.8102 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 120.4784 calculate D2E/DX2 analytically ! ! A32 A(11,12,24) 121.1487 calculate D2E/DX2 analytically ! ! A33 A(13,12,24) 118.3707 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 119.0046 calculate D2E/DX2 analytically ! ! A35 A(12,13,18) 118.6152 calculate D2E/DX2 analytically ! ! A36 A(14,13,18) 122.3802 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 120.476 calculate D2E/DX2 analytically ! ! A38 A(13,14,17) 120.4002 calculate D2E/DX2 analytically ! ! A39 A(15,14,17) 119.1217 calculate D2E/DX2 analytically ! ! A40 A(10,15,14) 120.7577 calculate D2E/DX2 analytically ! ! A41 A(10,15,16) 119.4492 calculate D2E/DX2 analytically ! ! A42 A(14,15,16) 119.7756 calculate D2E/DX2 analytically ! ! A43 A(13,18,19) 118.5141 calculate D2E/DX2 analytically ! ! A44 A(13,18,23) 120.6133 calculate D2E/DX2 analytically ! ! A45 A(19,18,23) 120.8726 calculate D2E/DX2 analytically ! ! A46 A(18,19,20) 108.6936 calculate D2E/DX2 analytically ! ! A47 A(18,19,21) 110.5028 calculate D2E/DX2 analytically ! ! A48 A(18,19,22) 110.4281 calculate D2E/DX2 analytically ! ! A49 A(20,19,21) 109.7862 calculate D2E/DX2 analytically ! ! A50 A(20,19,22) 109.7665 calculate D2E/DX2 analytically ! ! A51 A(21,19,22) 107.6562 calculate D2E/DX2 analytically ! ! D1 D(28,1,2,3) -166.4212 calculate D2E/DX2 analytically ! ! D2 D(28,1,2,7) 14.2732 calculate D2E/DX2 analytically ! ! D3 D(29,1,2,3) -45.7763 calculate D2E/DX2 analytically ! ! D4 D(29,1,2,7) 134.9181 calculate D2E/DX2 analytically ! ! D5 D(30,1,2,3) 73.6005 calculate D2E/DX2 analytically ! ! D6 D(30,1,2,7) -105.7051 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.2803 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,27) 0.4225 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0483 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,27) 179.7511 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 179.0378 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -1.5761 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.2856 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.1005 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.1877 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,26) 178.7428 calculate D2E/DX2 analytically ! ! D17 D(27,3,4,5) -179.5146 calculate D2E/DX2 analytically ! ! D18 D(27,3,4,26) -0.9596 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.1846 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) -179.987 calculate D2E/DX2 analytically ! ! D21 D(26,4,5,6) -178.741 calculate D2E/DX2 analytically ! ! D22 D(26,4,5,10) 1.4567 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.0513 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) -178.1894 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) 179.7508 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 1.6128 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) 39.1811 calculate D2E/DX2 analytically ! ! D28 D(4,5,10,15) -140.8199 calculate D2E/DX2 analytically ! ! D29 D(6,5,10,11) -140.6156 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,15) 39.3834 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) 0.2913 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) -179.0947 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) 178.4291 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) -0.9569 calculate D2E/DX2 analytically ! ! D35 D(5,10,11,12) -179.9906 calculate D2E/DX2 analytically ! ! D36 D(5,10,11,25) 1.5371 calculate D2E/DX2 analytically ! ! D37 D(15,10,11,12) 0.0104 calculate D2E/DX2 analytically ! ! D38 D(15,10,11,25) -178.4619 calculate D2E/DX2 analytically ! ! D39 D(5,10,15,14) 179.9907 calculate D2E/DX2 analytically ! ! D40 D(5,10,15,16) 1.5156 calculate D2E/DX2 analytically ! ! D41 D(11,10,15,14) -0.0102 calculate D2E/DX2 analytically ! ! D42 D(11,10,15,16) -178.4854 calculate D2E/DX2 analytically ! ! D43 D(10,11,12,13) 0.0139 calculate D2E/DX2 analytically ! ! D44 D(10,11,12,24) -179.4428 calculate D2E/DX2 analytically ! ! D45 D(25,11,12,13) 178.4791 calculate D2E/DX2 analytically ! ! D46 D(25,11,12,24) -0.9775 calculate D2E/DX2 analytically ! ! D47 D(11,12,13,14) -0.038 calculate D2E/DX2 analytically ! ! D48 D(11,12,13,18) 179.9848 calculate D2E/DX2 analytically ! ! D49 D(24,12,13,14) 179.4336 calculate D2E/DX2 analytically ! ! D50 D(24,12,13,18) -0.5437 calculate D2E/DX2 analytically ! ! D51 D(12,13,14,15) 0.0381 calculate D2E/DX2 analytically ! ! D52 D(12,13,14,17) 179.5136 calculate D2E/DX2 analytically ! ! D53 D(18,13,14,15) -179.9856 calculate D2E/DX2 analytically ! ! D54 D(18,13,14,17) -0.5101 calculate D2E/DX2 analytically ! ! D55 D(12,13,18,19) -179.8615 calculate D2E/DX2 analytically ! ! D56 D(12,13,18,23) 0.0909 calculate D2E/DX2 analytically ! ! D57 D(14,13,18,19) 0.1621 calculate D2E/DX2 analytically ! ! D58 D(14,13,18,23) -179.8855 calculate D2E/DX2 analytically ! ! D59 D(13,14,15,10) -0.0142 calculate D2E/DX2 analytically ! ! D60 D(13,14,15,16) 178.4561 calculate D2E/DX2 analytically ! ! D61 D(17,14,15,10) -179.4963 calculate D2E/DX2 analytically ! ! D62 D(17,14,15,16) -1.0261 calculate D2E/DX2 analytically ! ! D63 D(13,18,19,20) -179.991 calculate D2E/DX2 analytically ! ! D64 D(13,18,19,21) -59.4565 calculate D2E/DX2 analytically ! ! D65 D(13,18,19,22) 59.5445 calculate D2E/DX2 analytically ! ! D66 D(23,18,19,20) 0.0567 calculate D2E/DX2 analytically ! ! D67 D(23,18,19,21) 120.5912 calculate D2E/DX2 analytically ! ! D68 D(23,18,19,22) -120.4078 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 -0.001274 -0.002829 -0.000100 2 6 0 0.001975 0.003209 1.504552 3 6 0 1.202705 0.009998 2.212294 4 6 0 1.217905 0.000707 3.596993 5 6 0 0.026767 -0.019703 4.324818 6 6 0 -1.174693 -0.026462 3.618731 7 6 0 -1.184096 -0.012180 2.231426 8 1 0 -2.131836 -0.002908 1.704877 9 1 0 -2.113347 -0.012453 4.160258 10 6 0 0.040513 -0.029380 5.805339 11 6 0 0.968582 0.737256 6.517586 12 6 0 0.982360 0.728761 7.899567 13 6 0 0.068191 -0.047255 8.611218 14 6 0 -0.859146 -0.812743 7.908475 15 6 0 -0.872203 -0.803589 6.522394 16 1 0 -1.581901 -1.422487 5.987036 17 1 0 -1.574235 -1.429694 8.438152 18 6 0 0.120638 -0.025466 10.107059 19 6 0 -0.869035 -0.869740 10.875937 20 1 0 -0.689952 -0.734716 11.939195 21 1 0 -1.892111 -0.575911 10.633235 22 1 0 -0.755993 -1.923415 10.613357 23 8 0 0.937774 0.652384 10.684407 24 1 0 1.692592 1.327037 8.456245 25 1 0 1.667548 1.363104 5.975846 26 1 0 2.165568 -0.014377 4.122474 27 1 0 2.140763 0.017878 1.667787 28 1 0 -0.990346 0.230844 -0.393118 29 1 0 0.705717 0.727680 -0.396213 30 1 0 0.289474 -0.983224 -0.384456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504667 0.000000 3 C 2.518812 1.393807 0.000000 4 C 3.798090 2.420083 1.384814 0.000000 5 C 4.325042 2.820469 2.417948 1.396050 0.000000 6 C 3.804393 2.419749 2.762502 2.392851 1.393596 7 C 2.525641 1.391168 2.386982 2.763069 2.418375 8 H 2.728780 2.143202 3.372952 3.847191 3.394693 9 H 4.665782 3.395234 3.845943 3.378562 2.146444 10 C 5.805650 4.301083 3.776535 2.502788 1.480616 11 C 6.630880 5.157874 4.372558 3.022338 2.503644 12 C 7.994217 6.510285 5.736746 4.370090 3.775207 13 C 8.611713 7.107154 6.498972 5.144569 4.286688 14 C 7.996090 6.512875 6.113478 4.854350 3.775758 15 C 6.628926 5.156923 4.852229 3.684211 2.500392 16 H 6.352921 4.963259 4.904562 3.946733 2.705287 17 H 8.701393 7.253445 6.967455 5.768788 4.633659 18 C 10.107919 8.603373 7.968654 6.601941 5.783005 19 C 10.944986 9.452173 8.951244 7.622075 6.666497 20 H 11.981515 10.483562 9.937271 8.589127 7.681384 21 H 10.815336 9.341082 8.990741 7.714492 6.617219 22 H 10.812202 9.341131 8.840387 7.538427 6.616838 23 O 10.745687 9.250237 8.500562 7.122822 6.459567 24 H 8.726253 7.275764 6.400117 5.059328 4.653747 25 H 6.353162 4.961444 4.026326 2.777993 2.707437 26 H 4.657355 3.396316 2.139273 1.083708 2.148358 27 H 2.714885 2.145058 1.084667 2.138644 3.395616 28 H 1.089647 2.153525 3.412685 4.566215 4.832827 29 H 1.091048 2.152444 2.750704 4.091029 4.827804 30 H 1.092446 2.150361 2.926361 4.205002 4.814005 6 7 8 9 10 6 C 0.000000 7 C 1.387410 0.000000 8 H 2.139980 1.084228 0.000000 9 H 1.083753 2.141004 2.455469 0.000000 10 C 2.501598 3.777938 4.640430 2.710294 0.000000 11 C 3.685140 4.854570 5.772573 3.951879 1.398692 12 C 4.852711 6.113130 6.971925 4.910727 2.418191 13 C 5.144912 6.501631 7.248423 4.956951 2.806073 14 C 4.372609 5.742419 6.384372 4.032694 2.417897 15 C 3.021041 4.374473 5.043435 2.783168 1.395212 16 H 2.779131 4.031355 4.544724 2.368069 2.146156 17 H 5.035426 6.378480 6.905334 4.538678 3.391164 18 C 6.616365 7.982988 8.698897 6.352582 4.302468 19 C 7.312427 8.692655 9.298087 6.883575 5.219622 20 H 8.364611 9.747154 10.361266 7.941006 6.217336 21 H 7.072472 8.450413 8.949938 6.501221 5.228988 22 H 7.259376 8.607721 9.216415 6.865616 5.228655 23 O 7.405885 8.740530 9.512301 7.232971 5.007513 24 H 5.784014 6.986931 7.872482 5.893633 3.405368 25 H 3.945278 4.903465 5.877286 4.414033 2.148331 26 H 3.378054 3.846598 4.930779 4.279082 2.710741 27 H 3.847129 3.372430 4.272811 4.930597 4.640325 28 H 4.024316 2.642883 2.399838 4.696121 6.288979 29 H 4.497160 3.320131 3.605557 5.408914 6.282904 30 H 4.368601 3.155499 3.345006 5.231670 6.267803 11 12 13 14 15 11 C 0.000000 12 C 1.382076 0.000000 13 C 2.410282 1.394401 0.000000 14 C 2.770859 2.401554 1.392758 0.000000 15 C 2.400566 2.772022 2.412378 1.386173 0.000000 16 H 3.383923 3.855007 3.391224 2.141516 1.083197 17 H 3.853591 3.388979 2.153753 1.082838 2.134242 18 C 3.766307 2.486854 1.496918 2.532499 3.800135 19 C 4.995448 3.852486 2.585310 2.968026 4.354047 20 H 5.857583 4.610530 3.481783 4.035024 5.420304 21 H 5.181365 4.175846 2.865452 2.923598 4.241588 22 H 5.179640 4.173795 2.864929 2.925854 4.243052 23 O 4.167799 2.786244 2.354524 3.616811 4.766364 24 H 2.151843 1.082706 2.133395 3.374919 3.854545 25 H 1.083384 2.138358 3.390021 3.854030 3.382840 26 H 2.781059 4.027241 4.954684 4.911220 3.951015 27 H 5.041038 6.378270 7.246449 6.973921 5.772346 28 H 7.200811 8.538625 9.070607 8.367959 6.993448 29 H 6.918801 8.300391 9.063155 8.590084 7.259596 30 H 7.145587 8.487404 9.046941 8.373833 7.006164 16 17 18 19 20 16 H 0.000000 17 H 2.451139 0.000000 18 C 4.671712 2.762191 0.000000 19 C 4.971425 2.598779 1.511100 0.000000 20 H 6.057788 3.677261 2.125280 1.086655 0.000000 21 H 4.732873 2.376632 2.151978 1.091753 1.782115 22 H 4.726087 2.375878 2.151053 1.091769 1.781913 23 O 5.720065 3.961174 1.208521 2.370253 2.479523 24 H 4.937527 4.274582 2.650564 4.152429 4.696625 25 H 4.280019 4.936783 4.624713 5.952372 6.746865 26 H 4.416207 5.883394 6.324327 7.453169 8.353084 27 H 5.881223 7.857132 8.677793 9.728144 10.680878 28 H 6.617386 9.004979 10.561898 11.323321 12.373701 29 H 7.113528 9.375417 10.546481 11.493170 12.499951 30 H 6.655141 9.028353 10.536493 11.320401 12.365007 21 22 23 24 25 21 H 0.000000 22 H 1.762648 0.000000 23 O 3.085381 3.083608 0.000000 24 H 4.605496 4.605881 2.447369 0.000000 25 H 6.174319 6.179099 4.817493 2.480787 0.000000 26 H 7.692209 7.369634 6.709024 4.561213 2.362301 27 H 9.848651 9.601199 9.118619 6.928052 4.537945 28 H 11.092543 11.217765 11.251973 9.311875 6.993577 29 H 11.405998 11.418210 11.083305 8.927438 6.475494 30 H 11.238983 11.087328 11.207820 9.244676 6.917932 26 27 28 29 30 26 H 0.000000 27 H 2.455024 0.000000 28 H 5.514571 3.754535 0.000000 29 H 4.806282 2.612140 1.767339 0.000000 30 H 4.977028 2.939588 1.764079 1.760849 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.789474 0.051171 0.025424 2 6 0 -4.285101 0.033050 0.001833 3 6 0 -3.580159 -1.065170 0.491391 4 6 0 -2.195515 -1.086682 0.488285 5 6 0 -1.464874 -0.003494 -0.003468 6 6 0 -2.168160 1.095362 -0.493382 7 6 0 -3.555498 1.109539 -0.492333 8 1 0 -4.080064 1.969947 -0.892430 9 1 0 -1.624870 1.936566 -0.907786 10 6 0 0.015588 -0.024330 -0.008076 11 6 0 0.714020 -1.194641 -0.322566 12 6 0 2.095936 -1.215176 -0.326957 13 6 0 2.821346 -0.065489 -0.016547 14 6 0 2.132399 1.103596 0.297085 15 6 0 0.746371 1.123233 0.301235 16 1 0 0.222076 2.031823 0.571224 17 1 0 2.672994 2.007314 0.549254 18 6 0 4.316562 -0.134795 -0.033627 19 6 0 5.100400 1.111611 0.306218 20 1 0 6.161079 0.883437 0.245258 21 1 0 4.855464 1.918360 -0.387386 22 1 0 4.853702 1.454217 1.313054 23 8 0 4.881708 -1.165999 -0.312467 24 1 0 2.641863 -2.115758 -0.578289 25 1 0 0.161263 -2.087370 -0.589429 26 1 0 -1.671928 -1.944569 0.893637 27 1 0 -4.126762 -1.915011 0.885724 28 1 0 -6.183863 0.853621 -0.597361 29 1 0 -6.198238 -0.894061 -0.334899 30 1 0 -6.159439 0.202761 1.042077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2387622 0.2035779 0.1904090 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.3819114364 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.40D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-13362/124593/Gau-24281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -655.174588373 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 513 NBasis= 516 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 513 NOA= 56 NOB= 56 NVA= 457 NVB= 457 **** Warning!!: The largest alpha MO coefficient is 0.28472347D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.75D-14 1.08D-09 XBig12= 1.92D+02 9.17D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.75D-14 1.08D-09 XBig12= 1.94D+01 5.04D-01. 90 vectors produced by pass 2 Test12= 2.75D-14 1.08D-09 XBig12= 4.16D-01 8.45D-02. 90 vectors produced by pass 3 Test12= 2.75D-14 1.08D-09 XBig12= 3.56D-03 6.24D-03. 90 vectors produced by pass 4 Test12= 2.75D-14 1.08D-09 XBig12= 2.20D-05 4.43D-04. 90 vectors produced by pass 5 Test12= 2.75D-14 1.08D-09 XBig12= 1.06D-07 3.47D-05. 77 vectors produced by pass 6 Test12= 2.75D-14 1.08D-09 XBig12= 4.55D-10 1.53D-06. 48 vectors produced by pass 7 Test12= 2.75D-14 1.08D-09 XBig12= 5.11D-12 2.94D-07. 44 vectors produced by pass 8 Test12= 2.75D-14 1.08D-09 XBig12= 5.54D-13 8.34D-08. 44 vectors produced by pass 9 Test12= 2.75D-14 1.08D-09 XBig12= 4.82D-14 2.23D-08. 38 vectors produced by pass 10 Test12= 2.75D-14 1.08D-09 XBig12= 2.52D-15 5.88D-09. 38 vectors produced by pass 11 Test12= 2.75D-14 1.08D-09 XBig12= 2.25D-14 2.32D-08. 38 vectors produced by pass 12 Test12= 2.75D-14 1.08D-09 XBig12= 1.45D-14 7.49D-09. 38 vectors produced by pass 13 Test12= 2.75D-14 1.08D-09 XBig12= 2.12D-14 1.15D-08. 38 vectors produced by pass 14 Test12= 2.75D-14 1.08D-09 XBig12= 3.01D-14 1.31D-08. 38 vectors produced by pass 15 Test12= 2.75D-14 1.08D-09 XBig12= 2.90D-14 1.37D-08. 24 vectors produced by pass 16 Test12= 2.75D-14 1.08D-09 XBig12= 8.32D-15 6.17D-09. 23 vectors produced by pass 17 Test12= 2.75D-14 1.08D-09 XBig12= 1.25D-14 7.46D-09. 22 vectors produced by pass 18 Test12= 2.75D-14 1.08D-09 XBig12= 1.31D-14 7.77D-09. 14 vectors produced by pass 19 Test12= 2.75D-14 1.08D-09 XBig12= 5.14D-15 4.61D-09. 14 vectors produced by pass 20 Test12= 2.75D-14 1.08D-09 XBig12= 6.89D-15 5.40D-09. 14 vectors produced by pass 21 Test12= 2.75D-14 1.08D-09 XBig12= 8.61D-15 5.63D-09. 14 vectors produced by pass 22 Test12= 2.75D-14 1.08D-09 XBig12= 8.70D-15 5.54D-09. 13 vectors produced by pass 23 Test12= 2.75D-14 1.08D-09 XBig12= 7.85D-15 6.19D-09. 12 vectors produced by pass 24 Test12= 2.75D-14 1.08D-09 XBig12= 5.67D-15 5.14D-09. 12 vectors produced by pass 25 Test12= 2.75D-14 1.08D-09 XBig12= 5.34D-15 5.08D-09. 12 vectors produced by pass 26 Test12= 2.75D-14 1.08D-09 XBig12= 7.21D-15 5.33D-09. 11 vectors produced by pass 27 Test12= 2.75D-14 1.08D-09 XBig12= 4.23D-15 4.56D-09. 9 vectors produced by pass 28 Test12= 2.75D-14 1.08D-09 XBig12= 3.21D-15 4.87D-09. 9 vectors produced by pass 29 Test12= 2.75D-14 1.08D-09 XBig12= 4.09D-15 3.65D-09. 9 vectors produced by pass 30 Test12= 2.75D-14 1.08D-09 XBig12= 6.91D-15 6.73D-09. 5 vectors produced by pass 31 Test12= 2.75D-14 1.08D-09 XBig12= 2.53D-15 2.90D-09. 5 vectors produced by pass 32 Test12= 2.75D-14 1.08D-09 XBig12= 6.76D-15 4.26D-09. 5 vectors produced by pass 33 Test12= 2.75D-14 1.08D-09 XBig12= 3.24D-15 3.49D-09. 5 vectors produced by pass 34 Test12= 2.75D-14 1.08D-09 XBig12= 3.98D-15 4.33D-09. 5 vectors produced by pass 35 Test12= 2.75D-14 1.08D-09 XBig12= 3.11D-15 3.31D-09. 5 vectors produced by pass 36 Test12= 2.75D-14 1.08D-09 XBig12= 3.67D-15 3.91D-09. 4 vectors produced by pass 37 Test12= 2.75D-14 1.08D-09 XBig12= 2.07D-15 3.15D-09. 4 vectors produced by pass 38 Test12= 2.75D-14 1.08D-09 XBig12= 2.41D-15 3.16D-09. 4 vectors produced by pass 39 Test12= 2.75D-14 1.08D-09 XBig12= 1.50D-15 2.23D-09. 4 vectors produced by pass 40 Test12= 2.75D-14 1.08D-09 XBig12= 3.32D-15 3.92D-09. 4 vectors produced by pass 41 Test12= 2.75D-14 1.08D-09 XBig12= 1.91D-15 2.66D-09. 4 vectors produced by pass 42 Test12= 2.75D-14 1.08D-09 XBig12= 2.87D-15 3.20D-09. 4 vectors produced by pass 43 Test12= 2.75D-14 1.08D-09 XBig12= 3.44D-15 4.31D-09. 4 vectors produced by pass 44 Test12= 2.75D-14 1.08D-09 XBig12= 3.19D-15 3.15D-09. 4 vectors produced by pass 45 Test12= 2.75D-14 1.08D-09 XBig12= 2.53D-15 2.89D-09. 2 vectors produced by pass 46 Test12= 2.75D-14 1.08D-09 XBig12= 7.46D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 1261 with 93 vectors. Isotropic polarizability for W= 0.000000 185.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.61403 -10.63183 -10.56607 -10.55815 -10.55739 Alpha occ. eigenvalues -- -10.55656 -10.55453 -10.55236 -10.55096 -10.55012 Alpha occ. eigenvalues -- -10.54885 -10.54879 -10.54553 -10.54535 -10.54038 Alpha occ. eigenvalues -- -10.53838 -1.17113 -0.98995 -0.96830 -0.90417 Alpha occ. eigenvalues -- -0.86635 -0.85816 -0.84978 -0.83218 -0.78422 Alpha occ. eigenvalues -- -0.72008 -0.71474 -0.68688 -0.66725 -0.63971 Alpha occ. eigenvalues -- -0.60744 -0.56650 -0.55694 -0.54212 -0.53272 Alpha occ. eigenvalues -- -0.52166 -0.52077 -0.50813 -0.50216 -0.49892 Alpha occ. eigenvalues -- -0.49497 -0.49200 -0.46405 -0.46208 -0.45224 Alpha occ. eigenvalues -- -0.43979 -0.43712 -0.42308 -0.41590 -0.40543 Alpha occ. eigenvalues -- -0.39935 -0.33615 -0.32764 -0.32009 -0.31527 Alpha occ. eigenvalues -- -0.28251 Alpha virt. eigenvalues -- -0.03634 0.00496 0.00685 0.01086 0.01292 Alpha virt. eigenvalues -- 0.01704 0.02113 0.02571 0.03559 0.04136 Alpha virt. eigenvalues -- 0.04493 0.04833 0.05196 0.05605 0.05756 Alpha virt. eigenvalues -- 0.06041 0.06094 0.07089 0.07716 0.08130 Alpha virt. eigenvalues -- 0.08571 0.08996 0.09213 0.09767 0.10681 Alpha virt. eigenvalues -- 0.10762 0.11685 0.11998 0.12127 0.12594 Alpha virt. eigenvalues -- 0.13135 0.14018 0.14078 0.15156 0.15352 Alpha virt. eigenvalues -- 0.15870 0.16058 0.16506 0.16988 0.17861 Alpha virt. eigenvalues -- 0.18126 0.18158 0.19154 0.19499 0.19701 Alpha virt. eigenvalues -- 0.20039 0.20454 0.20838 0.20908 0.21321 Alpha virt. eigenvalues -- 0.21844 0.22128 0.22276 0.22685 0.22970 Alpha virt. eigenvalues -- 0.23350 0.23582 0.23969 0.24382 0.24697 Alpha virt. eigenvalues -- 0.24947 0.25314 0.25854 0.26078 0.26176 Alpha virt. eigenvalues -- 0.26464 0.27106 0.27591 0.27869 0.28385 Alpha virt. eigenvalues -- 0.29264 0.29581 0.29707 0.30308 0.30618 Alpha virt. eigenvalues -- 0.30997 0.31469 0.31678 0.32409 0.32839 Alpha virt. eigenvalues -- 0.33366 0.34231 0.34491 0.35150 0.36136 Alpha virt. eigenvalues -- 0.36538 0.37872 0.39197 0.40000 0.40280 Alpha virt. eigenvalues -- 0.41770 0.42264 0.43372 0.44566 0.44897 Alpha virt. eigenvalues -- 0.46119 0.48856 0.48973 0.50645 0.51150 Alpha virt. eigenvalues -- 0.52637 0.53450 0.54063 0.54244 0.54975 Alpha virt. eigenvalues -- 0.55675 0.56114 0.56538 0.56967 0.57412 Alpha virt. eigenvalues -- 0.57621 0.57681 0.58103 0.58951 0.59641 Alpha virt. eigenvalues -- 0.60192 0.60806 0.61135 0.61870 0.63178 Alpha virt. eigenvalues -- 0.63447 0.63573 0.64333 0.64871 0.65679 Alpha virt. eigenvalues -- 0.65869 0.66238 0.67204 0.68213 0.68571 Alpha virt. eigenvalues -- 0.69494 0.69524 0.70004 0.70154 0.71109 Alpha virt. eigenvalues -- 0.71609 0.72000 0.72355 0.72573 0.73324 Alpha virt. eigenvalues -- 0.74158 0.74449 0.75145 0.75598 0.76286 Alpha virt. eigenvalues -- 0.76493 0.76671 0.77754 0.78935 0.79171 Alpha virt. eigenvalues -- 0.80191 0.80633 0.81333 0.82612 0.82743 Alpha virt. eigenvalues -- 0.83916 0.84238 0.84969 0.85104 0.85313 Alpha virt. eigenvalues -- 0.85944 0.86490 0.87493 0.88053 0.88521 Alpha virt. eigenvalues -- 0.88796 0.89391 0.90721 0.91374 0.92196 Alpha virt. eigenvalues -- 0.93464 0.93549 0.94318 0.94672 0.97590 Alpha virt. eigenvalues -- 0.98018 0.99015 1.00005 1.01823 1.02444 Alpha virt. eigenvalues -- 1.03867 1.05379 1.05728 1.07344 1.08240 Alpha virt. eigenvalues -- 1.08893 1.09101 1.09862 1.12528 1.13953 Alpha virt. eigenvalues -- 1.14194 1.14838 1.15828 1.16757 1.18303 Alpha virt. eigenvalues -- 1.18782 1.20152 1.20824 1.21908 1.22769 Alpha virt. eigenvalues -- 1.23337 1.24205 1.24706 1.25896 1.26364 Alpha virt. eigenvalues -- 1.28914 1.28970 1.30682 1.31574 1.32194 Alpha virt. eigenvalues -- 1.32523 1.34022 1.34983 1.36055 1.37709 Alpha virt. eigenvalues -- 1.37817 1.39000 1.39294 1.40670 1.41381 Alpha virt. eigenvalues -- 1.41889 1.43878 1.44410 1.45367 1.46458 Alpha virt. eigenvalues -- 1.46984 1.47127 1.49667 1.49691 1.50101 Alpha virt. eigenvalues -- 1.52112 1.53735 1.55947 1.57691 1.61070 Alpha virt. eigenvalues -- 1.62469 1.64447 1.65482 1.67629 1.69505 Alpha virt. eigenvalues -- 1.69544 1.71142 1.72859 1.73594 1.74940 Alpha virt. eigenvalues -- 1.75966 1.77945 1.78148 1.81174 1.81912 Alpha virt. eigenvalues -- 1.82028 1.82626 1.84249 1.85893 1.86441 Alpha virt. eigenvalues -- 1.87949 1.89646 1.90035 1.92699 1.93909 Alpha virt. eigenvalues -- 1.97528 1.99467 2.01266 2.01902 2.02145 Alpha virt. eigenvalues -- 2.02820 2.04204 2.07099 2.12975 2.18173 Alpha virt. eigenvalues -- 2.19482 2.23978 2.26253 2.27282 2.28550 Alpha virt. eigenvalues -- 2.29922 2.32191 2.32976 2.34341 2.37563 Alpha virt. eigenvalues -- 2.38056 2.39337 2.39904 2.40676 2.43077 Alpha virt. eigenvalues -- 2.47795 2.48502 2.51693 2.53327 2.57308 Alpha virt. eigenvalues -- 2.58729 2.61721 2.64472 2.65612 2.66760 Alpha virt. eigenvalues -- 2.68919 2.69457 2.73515 2.73879 2.75494 Alpha virt. eigenvalues -- 2.76935 2.77129 2.77544 2.78186 2.78544 Alpha virt. eigenvalues -- 2.80859 2.81821 2.84422 2.86961 2.87816 Alpha virt. eigenvalues -- 2.88288 2.93220 2.93889 2.94174 2.94696 Alpha virt. eigenvalues -- 2.96594 2.97066 2.99277 2.99682 3.01085 Alpha virt. eigenvalues -- 3.05228 3.06469 3.07238 3.09036 3.10032 Alpha virt. eigenvalues -- 3.10804 3.13270 3.13866 3.15112 3.16569 Alpha virt. eigenvalues -- 3.17164 3.17767 3.18102 3.19462 3.20448 Alpha virt. eigenvalues -- 3.22519 3.24890 3.25511 3.25847 3.27489 Alpha virt. eigenvalues -- 3.30395 3.30767 3.31669 3.32077 3.33374 Alpha virt. eigenvalues -- 3.34295 3.35929 3.36419 3.37376 3.37479 Alpha virt. eigenvalues -- 3.38960 3.40033 3.40313 3.41656 3.43440 Alpha virt. eigenvalues -- 3.45051 3.46074 3.46654 3.47997 3.48737 Alpha virt. eigenvalues -- 3.50010 3.51344 3.51799 3.53959 3.55415 Alpha virt. eigenvalues -- 3.55945 3.56650 3.57256 3.57586 3.58717 Alpha virt. eigenvalues -- 3.59200 3.60161 3.60543 3.61577 3.62170 Alpha virt. eigenvalues -- 3.63627 3.64487 3.64842 3.66801 3.66995 Alpha virt. eigenvalues -- 3.68403 3.68744 3.70080 3.71102 3.72300 Alpha virt. eigenvalues -- 3.73410 3.73637 3.74831 3.76896 3.78836 Alpha virt. eigenvalues -- 3.79489 3.82007 3.84001 3.84713 3.86454 Alpha virt. eigenvalues -- 3.87061 3.88117 3.89981 3.90357 3.91565 Alpha virt. eigenvalues -- 3.94105 3.98347 3.99307 3.99742 4.02016 Alpha virt. eigenvalues -- 4.04164 4.04758 4.08379 4.10053 4.11829 Alpha virt. eigenvalues -- 4.12327 4.15234 4.15776 4.18135 4.18741 Alpha virt. eigenvalues -- 4.19959 4.21253 4.24685 4.32693 4.34884 Alpha virt. eigenvalues -- 4.39024 4.46889 4.54361 4.55113 4.67270 Alpha virt. eigenvalues -- 4.68747 4.75178 4.82357 4.82631 4.88505 Alpha virt. eigenvalues -- 5.13020 5.20007 5.31354 5.32165 5.53072 Alpha virt. eigenvalues -- 6.16187 6.83431 6.89041 7.05535 7.24017 Alpha virt. eigenvalues -- 7.29128 23.73203 23.85567 24.00471 24.03485 Alpha virt. eigenvalues -- 24.07880 24.10826 24.13137 24.15490 24.20681 Alpha virt. eigenvalues -- 24.22029 24.24188 24.27277 24.27929 24.29471 Alpha virt. eigenvalues -- 24.34390 50.17492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.999847 -0.624053 -0.053749 -0.096437 -0.075340 -0.006378 2 C -0.624053 6.208399 0.052590 0.470004 -0.784376 0.424761 3 C -0.053749 0.052590 7.686210 -0.932465 -0.064663 -1.276859 4 C -0.096437 0.470004 -0.932465 9.427163 -0.307842 -1.219346 5 C -0.075340 -0.784376 -0.064663 -0.307842 7.032757 -0.393426 6 C -0.006378 0.424761 -1.276859 -1.219346 -0.393426 9.894490 7 C 0.278447 -0.209997 0.531914 -1.351819 0.093101 -1.606250 8 H -0.005403 -0.013074 0.003068 -0.005443 0.020846 0.033154 9 H -0.000668 -0.007438 -0.009150 0.009169 0.000747 0.325690 10 C 0.025106 -0.062976 0.158269 -0.192721 -0.161043 -0.229019 11 C 0.008874 -0.056069 0.217055 0.070730 -0.156256 -0.041695 12 C 0.004112 0.046612 -0.084570 -0.097569 0.061533 0.282960 13 C 0.002342 0.006760 0.003978 -0.008332 -0.107328 0.044553 14 C -0.002413 0.056388 -0.101001 0.188743 0.002193 0.132062 15 C -0.017095 0.018032 -0.059807 0.116452 -0.183273 0.149503 16 H -0.000220 0.001034 -0.000780 -0.018351 -0.011937 0.049578 17 H -0.000005 -0.000126 0.000010 0.000472 -0.002310 -0.001671 18 C 0.000054 -0.000615 0.001003 -0.018563 0.042290 -0.000514 19 C -0.000011 0.000129 -0.000538 0.000298 -0.005616 0.001843 20 H 0.000000 0.000000 0.000000 0.000003 -0.000028 -0.000009 21 H 0.000000 -0.000002 -0.000007 0.000014 0.000067 0.000197 22 H 0.000000 0.000002 0.000009 -0.000056 0.000077 -0.000105 23 O 0.000000 -0.000011 -0.000069 -0.000346 -0.003116 0.000524 24 H -0.000004 -0.000045 -0.000129 -0.000511 -0.000958 0.000249 25 H -0.000245 0.000142 -0.001763 0.042703 -0.011391 -0.018729 26 H 0.000286 -0.004208 0.012481 0.332188 -0.005699 0.002903 27 H -0.005407 0.017311 0.285407 0.019428 0.013339 -0.012574 28 H 0.484811 -0.185661 -0.082049 0.009148 -0.001734 0.035812 29 H 0.414997 -0.076197 0.071345 0.024255 0.003488 0.008673 30 H 0.350562 0.071423 -0.045793 -0.009454 0.002626 -0.005968 7 8 9 10 11 12 1 C 0.278447 -0.005403 -0.000668 0.025106 0.008874 0.004112 2 C -0.209997 -0.013074 -0.007438 -0.062976 -0.056069 0.046612 3 C 0.531914 0.003068 -0.009150 0.158269 0.217055 -0.084570 4 C -1.351819 -0.005443 0.009169 -0.192721 0.070730 -0.097569 5 C 0.093101 0.020846 0.000747 -0.161043 -0.156256 0.061533 6 C -1.606250 0.033154 0.325690 -0.229019 -0.041695 0.282960 7 C 8.461286 0.309375 0.011807 0.159580 -0.023372 -0.126491 8 H 0.309375 0.535223 -0.004606 -0.000385 0.000500 0.000138 9 H 0.011807 -0.004606 0.524369 0.002052 -0.005654 -0.004654 10 C 0.159580 -0.000385 0.002052 6.463330 0.877952 -0.997056 11 C -0.023372 0.000500 -0.005654 0.877952 7.264953 0.136110 12 C -0.126491 0.000138 -0.004654 -0.997056 0.136110 7.471767 13 C -0.005805 -0.000083 -0.000746 -0.621796 -0.378614 0.829099 14 C -0.115675 -0.000118 -0.000827 -0.794744 -0.979784 -0.677916 15 C 0.128987 -0.002109 0.025139 0.667956 -0.627827 -0.954243 16 H -0.003816 0.000051 0.000390 -0.034634 -0.007365 -0.003047 17 H 0.000048 0.000000 0.000046 0.028018 0.004407 0.006626 18 C -0.000183 -0.000003 -0.000145 -0.034676 -0.242383 -0.056094 19 C -0.000777 0.000000 -0.000015 -0.010324 -0.042469 -0.204283 20 H 0.000000 0.000000 0.000000 0.001199 -0.000178 -0.004201 21 H 0.000061 0.000000 0.000000 0.003118 0.002919 0.010588 22 H -0.000040 0.000000 0.000000 -0.002163 0.002715 0.016746 23 O -0.000012 0.000000 0.000000 0.021348 0.070371 0.034949 24 H -0.000069 0.000000 0.000001 0.021959 -0.029145 0.384571 25 H 0.000819 0.000001 0.000084 -0.031757 0.412632 -0.040760 26 H -0.004221 0.000075 -0.000374 0.003396 0.022054 -0.000635 27 H 0.025349 -0.000310 0.000077 -0.000428 -0.000982 -0.000240 28 H 0.108097 0.002979 -0.000035 0.000114 -0.000171 -0.000005 29 H -0.083365 0.000063 0.000018 0.000026 0.000034 0.000005 30 H -0.002528 0.000330 0.000003 -0.000569 0.000269 0.000028 13 14 15 16 17 18 1 C 0.002342 -0.002413 -0.017095 -0.000220 -0.000005 0.000054 2 C 0.006760 0.056388 0.018032 0.001034 -0.000126 -0.000615 3 C 0.003978 -0.101001 -0.059807 -0.000780 0.000010 0.001003 4 C -0.008332 0.188743 0.116452 -0.018351 0.000472 -0.018563 5 C -0.107328 0.002193 -0.183273 -0.011937 -0.002310 0.042290 6 C 0.044553 0.132062 0.149503 0.049578 -0.001671 -0.000514 7 C -0.005805 -0.115675 0.128987 -0.003816 0.000048 -0.000183 8 H -0.000083 -0.000118 -0.002109 0.000051 0.000000 -0.000003 9 H -0.000746 -0.000827 0.025139 0.000390 0.000046 -0.000145 10 C -0.621796 -0.794744 0.667956 -0.034634 0.028018 -0.034676 11 C -0.378614 -0.979784 -0.627827 -0.007365 0.004407 -0.242383 12 C 0.829099 -0.677916 -0.954243 -0.003047 0.006626 -0.056094 13 C 6.883448 -0.026329 -0.563425 0.008587 0.002653 -1.156900 14 C -0.026329 7.350129 0.688140 -0.017775 0.338084 0.866348 15 C -0.563425 0.688140 6.824123 0.389063 -0.028726 0.093843 16 H 0.008587 -0.017775 0.389063 0.519500 -0.004213 -0.000433 17 H 0.002653 0.338084 -0.028726 -0.004213 0.536714 -0.011378 18 C -1.156900 0.866348 0.093843 -0.000433 -0.011378 6.731228 19 C 0.267699 -0.024470 0.036934 0.000145 -0.003221 -0.489855 20 H 0.011639 0.014452 0.003247 -0.000001 0.000310 -0.077431 21 H -0.004418 -0.022084 0.011615 0.000025 -0.001756 -0.018468 22 H 0.008428 -0.010716 -0.020845 -0.000014 -0.001544 -0.017188 23 O 0.068722 -0.140723 -0.008314 0.000013 0.000459 0.124024 24 H -0.004418 -0.003211 -0.002722 0.000064 -0.000295 -0.018881 25 H 0.005950 -0.006100 -0.003729 -0.000347 0.000089 -0.000104 26 H -0.000746 -0.004807 -0.007306 0.000084 0.000001 -0.000095 27 H -0.000056 0.000076 0.000553 0.000001 0.000000 -0.000003 28 H -0.000004 0.000032 0.000116 0.000000 0.000000 0.000000 29 H 0.000001 0.000016 0.000207 0.000000 0.000000 0.000000 30 H -0.000005 -0.000028 -0.000388 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000011 0.000000 0.000000 0.000000 0.000000 -0.000004 2 C 0.000129 0.000000 -0.000002 0.000002 -0.000011 -0.000045 3 C -0.000538 0.000000 -0.000007 0.000009 -0.000069 -0.000129 4 C 0.000298 0.000003 0.000014 -0.000056 -0.000346 -0.000511 5 C -0.005616 -0.000028 0.000067 0.000077 -0.003116 -0.000958 6 C 0.001843 -0.000009 0.000197 -0.000105 0.000524 0.000249 7 C -0.000777 0.000000 0.000061 -0.000040 -0.000012 -0.000069 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H -0.000015 0.000000 0.000000 0.000000 0.000000 0.000001 10 C -0.010324 0.001199 0.003118 -0.002163 0.021348 0.021959 11 C -0.042469 -0.000178 0.002919 0.002715 0.070371 -0.029145 12 C -0.204283 -0.004201 0.010588 0.016746 0.034949 0.384571 13 C 0.267699 0.011639 -0.004418 0.008428 0.068722 -0.004418 14 C -0.024470 0.014452 -0.022084 -0.010716 -0.140723 -0.003211 15 C 0.036934 0.003247 0.011615 -0.020845 -0.008314 -0.002722 16 H 0.000145 -0.000001 0.000025 -0.000014 0.000013 0.000064 17 H -0.003221 0.000310 -0.001756 -0.001544 0.000459 -0.000295 18 C -0.489855 -0.077431 -0.018468 -0.017188 0.124024 -0.018881 19 C 5.898481 0.433726 0.382450 0.389151 -0.007209 0.001294 20 H 0.433726 0.466828 -0.018701 -0.018576 0.001362 -0.000002 21 H 0.382450 -0.018701 0.506989 -0.032562 0.002074 0.000017 22 H 0.389151 -0.018576 -0.032562 0.506721 0.002013 0.000015 23 O -0.007209 0.001362 0.002074 0.002013 8.254173 0.004874 24 H 0.001294 -0.000002 0.000017 0.000015 0.004874 0.486416 25 H -0.000039 0.000000 0.000000 -0.000001 0.000191 -0.003980 26 H -0.000013 0.000000 0.000000 0.000000 -0.000001 0.000042 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000245 0.000286 -0.005407 0.484811 0.414997 0.350562 2 C 0.000142 -0.004208 0.017311 -0.185661 -0.076197 0.071423 3 C -0.001763 0.012481 0.285407 -0.082049 0.071345 -0.045793 4 C 0.042703 0.332188 0.019428 0.009148 0.024255 -0.009454 5 C -0.011391 -0.005699 0.013339 -0.001734 0.003488 0.002626 6 C -0.018729 0.002903 -0.012574 0.035812 0.008673 -0.005968 7 C 0.000819 -0.004221 0.025349 0.108097 -0.083365 -0.002528 8 H 0.000001 0.000075 -0.000310 0.002979 0.000063 0.000330 9 H 0.000084 -0.000374 0.000077 -0.000035 0.000018 0.000003 10 C -0.031757 0.003396 -0.000428 0.000114 0.000026 -0.000569 11 C 0.412632 0.022054 -0.000982 -0.000171 0.000034 0.000269 12 C -0.040760 -0.000635 -0.000240 -0.000005 0.000005 0.000028 13 C 0.005950 -0.000746 -0.000056 -0.000004 0.000001 -0.000005 14 C -0.006100 -0.004807 0.000076 0.000032 0.000016 -0.000028 15 C -0.003729 -0.007306 0.000553 0.000116 0.000207 -0.000388 16 H -0.000347 0.000084 0.000001 0.000000 0.000000 0.000000 17 H 0.000089 0.000001 0.000000 0.000000 0.000000 0.000000 18 C -0.000104 -0.000095 -0.000003 0.000000 0.000000 0.000000 19 C -0.000039 -0.000013 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000191 -0.000001 0.000000 0.000000 0.000000 0.000000 24 H -0.003980 0.000042 0.000000 0.000000 0.000000 0.000000 25 H 0.518824 0.000503 0.000044 0.000000 0.000001 0.000000 26 H 0.000503 0.522794 -0.004745 0.000014 -0.000010 0.000001 27 H 0.000044 -0.004745 0.532374 0.000075 0.000929 0.000590 28 H 0.000000 0.000014 0.000075 0.523056 -0.024307 -0.024227 29 H 0.000001 -0.000010 0.000929 -0.024307 0.528003 -0.032972 30 H 0.000000 0.000001 0.000590 -0.024227 -0.032972 0.515209 Mulliken charges: 1 1 C -0.682011 2 C 0.651262 3 C -0.309949 4 C -0.451516 5 C 1.003272 6 C -0.574406 7 C -0.574450 8 H 0.125734 9 H 0.134722 10 C 0.740868 11 C -0.499609 12 C -0.034079 13 C 0.735145 14 C -0.707941 15 C -0.674101 16 H 0.134398 17 H 0.137307 18 C 0.285123 19 C -0.623312 20 H 0.186362 21 H 0.177865 22 H 0.177932 23 O -0.425297 24 H 0.164867 25 H 0.136962 26 H 0.136039 27 H 0.129193 28 H 0.153939 29 H 0.164791 30 H 0.180891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182390 2 C 0.651262 3 C -0.180757 4 C -0.315478 5 C 1.003272 6 C -0.439685 7 C -0.448717 10 C 0.740868 11 C -0.362647 12 C 0.130788 13 C 0.735145 14 C -0.570634 15 C -0.539702 18 C 0.285123 19 C -0.081153 23 O -0.425297 APT charges: 1 1 C 0.029427 2 C 0.086728 3 C -0.090669 4 C -0.060359 5 C 0.005756 6 C -0.054118 7 C -0.096794 8 H 0.031032 9 H 0.051904 10 C 0.239040 11 C -0.168434 12 C 0.030943 13 C -0.390295 14 C 0.040818 15 C -0.182909 16 H 0.053112 17 H 0.048490 18 C 1.138955 19 C -0.161381 20 H 0.027363 21 H 0.028805 22 H 0.029018 23 O -0.828424 24 H 0.083167 25 H 0.052324 26 H 0.053539 27 H 0.031982 28 H -0.001847 29 H -0.009380 30 H -0.017791 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000409 2 C 0.086728 3 C -0.058687 4 C -0.006820 5 C 0.005756 6 C -0.002214 7 C -0.065762 10 C 0.239040 11 C -0.116111 12 C 0.114109 13 C -0.390295 14 C 0.089307 15 C -0.129797 18 C 1.138955 19 C -0.076194 23 O -0.828424 Electronic spatial extent (au): = 5531.4435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9333 Y= 2.2971 Z= 0.6677 Tot= 3.7851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.8899 YY= -88.7384 ZZ= -98.0878 XY= 12.7052 XZ= 3.1750 YZ= -1.5332 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9846 YY= 5.1670 ZZ= -4.1824 XY= 12.7052 XZ= 3.1750 YZ= -1.5332 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -102.0508 YYY= -0.9242 ZZZ= 0.5046 XYY= -7.0225 XXY= 63.1346 XXZ= 18.4318 XZZ= 9.6745 YZZ= -0.0160 YYZ= -0.6455 XYZ= 7.9063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6710.2203 YYYY= -644.6339 ZZZZ= -200.4173 XXXY= 314.9973 XXXZ= 79.1263 YYYX= 3.3043 YYYZ= -4.0539 ZZZX= -5.4682 ZZZY= 1.4750 XXYY= -1239.4454 XXZZ= -1166.5791 YYZZ= -142.5131 XXYZ= -39.1807 YYXZ= 4.9523 ZZXY= -2.8805 N-N= 9.563819114364D+02 E-N=-3.435075188024D+03 KE= 6.526296329264D+02 Exact polarizability: 287.897 -1.157 161.389 -0.955 -1.709 106.393 Approx polarizability: 293.939 -6.611 236.591 -2.629 -3.036 152.258 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.7070 -1.8116 -0.0005 0.0002 0.0003 8.6517 Low frequencies --- 19.9616 44.8204 49.9497 Diagonal vibrational polarizability: 18.9836984 504.7470070 208.3419554 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 -- 2.4321 44.7922 49.8958 Red. masses -- 1.0269 4.3165 4.4304 Frc consts -- 0.0000 0.0051 0.0065 IR Inten -- 0.1452 0.2397 3.1034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.01 0.24 0.00 -0.01 -0.07 2 6 0.00 0.01 0.01 0.00 0.00 0.10 0.00 0.00 -0.02 3 6 0.00 0.01 0.02 0.04 0.01 0.06 0.00 0.07 0.15 4 6 0.00 0.01 0.01 0.04 0.01 -0.05 0.00 0.07 0.17 5 6 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.04 6 6 0.00 0.00 -0.01 -0.04 -0.02 -0.11 0.01 -0.06 -0.12 7 6 0.00 0.00 0.00 -0.04 -0.02 0.00 0.01 -0.07 -0.15 8 1 0.00 0.00 0.00 -0.07 -0.03 0.02 0.02 -0.12 -0.28 9 1 0.00 0.00 -0.01 -0.07 -0.02 -0.17 0.02 -0.12 -0.22 10 6 0.00 0.00 0.00 0.00 0.02 -0.17 0.00 0.00 0.04 11 6 0.00 0.00 0.01 0.01 0.02 -0.15 -0.01 0.00 0.04 12 6 0.00 0.00 0.01 0.01 0.01 -0.09 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 14 6 0.00 0.00 -0.01 -0.01 0.02 -0.10 0.00 -0.01 0.03 15 6 0.00 0.00 -0.01 -0.01 0.02 -0.17 0.00 0.00 0.04 16 1 0.00 0.01 -0.02 -0.02 0.03 -0.19 0.00 0.00 0.04 17 1 0.00 0.00 -0.02 -0.02 0.02 -0.08 0.01 -0.01 0.04 18 6 0.00 0.00 0.00 0.00 -0.01 0.10 0.00 0.01 -0.05 19 6 0.00 0.00 -0.01 -0.01 -0.05 0.25 0.00 -0.07 0.23 20 1 0.00 0.00 -0.01 -0.01 -0.07 0.38 0.00 -0.08 0.26 21 1 0.00 -0.01 -0.02 0.10 -0.01 0.25 0.07 0.06 0.36 22 1 0.00 0.01 -0.01 -0.14 -0.08 0.23 -0.06 -0.25 0.28 23 8 0.00 0.00 0.01 0.01 -0.01 0.11 -0.01 0.07 -0.30 24 1 0.00 0.00 0.01 0.02 0.01 -0.05 -0.01 0.01 -0.03 25 1 0.00 0.00 0.01 0.02 0.02 -0.15 -0.02 0.00 0.05 26 1 0.00 0.01 0.02 0.07 0.02 -0.06 -0.01 0.12 0.29 27 1 0.00 0.02 0.03 0.07 0.02 0.13 -0.01 0.12 0.26 28 1 0.00 0.33 0.43 -0.05 0.02 0.30 0.02 -0.03 -0.10 29 1 0.02 0.18 -0.55 -0.04 0.02 0.26 0.02 -0.02 -0.07 30 1 -0.03 -0.60 0.06 0.11 -0.02 0.28 -0.03 0.00 -0.08 4 5 6 A A A Frequencies -- 72.5510 80.4039 134.1457 Red. masses -- 4.3839 3.7455 4.7047 Frc consts -- 0.0136 0.0143 0.0499 IR Inten -- 0.4684 0.9766 1.4756 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.25 0.12 -0.01 0.01 -0.01 0.00 -0.04 0.21 2 6 0.00 0.09 0.01 -0.01 0.00 0.00 0.00 -0.04 -0.04 3 6 -0.07 0.03 -0.02 -0.01 -0.05 -0.11 0.05 -0.04 -0.11 4 6 -0.07 -0.09 -0.06 -0.01 -0.05 -0.10 0.05 0.01 -0.16 5 6 0.00 -0.14 -0.06 0.00 -0.01 0.01 0.00 0.06 -0.13 6 6 0.07 -0.10 -0.08 0.00 0.04 0.11 -0.05 0.01 -0.16 7 6 0.07 0.02 -0.04 0.00 0.05 0.11 -0.05 -0.04 -0.11 8 1 0.13 0.06 -0.03 0.01 0.10 0.20 -0.10 -0.05 -0.08 9 1 0.13 -0.14 -0.10 0.00 0.08 0.19 -0.09 0.04 -0.17 10 6 0.00 -0.15 0.00 0.00 -0.01 0.01 0.00 0.08 0.00 11 6 0.05 -0.13 0.02 0.01 -0.05 0.20 -0.01 0.05 0.09 12 6 0.06 -0.06 0.04 0.01 -0.05 0.18 -0.02 0.01 0.19 13 6 0.00 -0.02 0.04 0.01 0.00 -0.01 0.00 0.00 0.19 14 6 -0.06 -0.06 0.05 0.00 0.05 -0.18 0.02 0.01 0.17 15 6 -0.05 -0.13 0.03 0.00 0.04 -0.18 0.01 0.06 0.07 16 1 -0.10 -0.15 0.03 0.01 0.09 -0.31 0.02 0.08 0.03 17 1 -0.10 -0.04 0.06 0.00 0.09 -0.33 0.03 0.00 0.20 18 6 0.00 0.09 0.00 0.01 0.01 -0.02 0.00 -0.03 0.01 19 6 -0.08 0.15 -0.02 0.00 -0.03 0.13 0.08 -0.06 -0.09 20 1 -0.07 0.23 -0.05 0.00 -0.06 0.25 0.06 -0.08 -0.26 21 1 -0.16 0.13 0.00 0.12 -0.01 0.11 -0.01 -0.05 -0.06 22 1 -0.08 0.12 -0.01 -0.12 -0.04 0.10 0.23 -0.05 -0.06 23 8 0.08 0.14 -0.04 0.01 0.04 -0.13 -0.07 -0.03 -0.13 24 1 0.10 -0.03 0.04 0.00 -0.09 0.31 -0.03 0.00 0.21 25 1 0.09 -0.15 0.02 0.02 -0.10 0.33 -0.02 0.07 0.07 26 1 -0.13 -0.12 -0.06 -0.03 -0.09 -0.17 0.09 0.03 -0.17 27 1 -0.13 0.08 0.00 -0.02 -0.09 -0.21 0.09 -0.06 -0.09 28 1 0.05 0.34 0.20 0.00 0.02 -0.01 -0.11 0.00 0.33 29 1 -0.12 0.32 0.08 -0.01 0.01 -0.02 -0.07 -0.02 0.24 30 1 0.10 0.22 0.15 -0.01 0.01 -0.01 0.19 -0.09 0.29 7 8 9 A A A Frequencies -- 187.2044 194.5412 233.7362 Red. masses -- 1.0393 4.6355 5.1908 Frc consts -- 0.0215 0.1034 0.1671 IR Inten -- 0.0810 2.3833 0.5399 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.14 -0.07 0.21 -0.01 0.05 2 6 0.00 0.00 0.00 0.00 0.05 0.07 0.19 -0.02 -0.05 3 6 0.00 0.00 0.00 0.05 0.09 0.09 0.16 -0.04 -0.05 4 6 0.00 0.00 0.00 0.05 0.11 -0.01 0.14 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.09 -0.10 0.08 0.03 0.04 6 6 0.00 0.00 0.00 -0.04 0.11 0.00 0.13 0.04 0.00 7 6 0.00 0.00 -0.01 -0.04 0.09 0.09 0.15 0.01 -0.05 8 1 0.00 -0.01 -0.01 -0.08 0.09 0.13 0.12 -0.01 -0.05 9 1 0.00 0.00 0.00 -0.08 0.13 -0.01 0.17 0.02 0.02 10 6 0.00 0.00 0.01 0.00 0.00 -0.14 0.01 0.02 0.06 11 6 0.00 0.01 -0.01 -0.03 -0.05 -0.06 -0.09 -0.01 0.03 12 6 0.00 0.00 -0.01 -0.03 -0.14 0.09 -0.11 -0.04 -0.02 13 6 0.00 0.00 0.02 0.00 -0.17 0.14 -0.13 -0.03 -0.06 14 6 0.00 0.00 0.02 0.02 -0.14 0.08 -0.05 0.01 -0.03 15 6 0.00 0.00 0.02 0.03 -0.05 -0.07 -0.03 0.04 0.03 16 1 0.00 0.00 0.03 0.06 -0.02 -0.11 -0.04 0.03 0.05 17 1 0.00 0.00 0.01 0.04 -0.17 0.13 -0.01 -0.02 -0.06 18 6 0.00 0.00 0.01 0.00 -0.03 0.04 -0.17 -0.02 -0.02 19 6 0.00 0.00 -0.01 -0.16 0.10 -0.03 -0.28 0.03 0.02 20 1 0.00 -0.14 0.50 -0.13 0.25 -0.04 -0.26 0.13 0.05 21 1 0.38 -0.22 -0.41 -0.28 0.02 -0.08 -0.33 0.03 0.04 22 1 -0.38 0.39 -0.24 -0.17 0.14 -0.05 -0.34 -0.03 0.02 23 8 0.00 0.00 -0.03 0.13 0.08 -0.06 -0.15 -0.01 0.02 24 1 0.00 0.01 -0.02 -0.06 -0.17 0.12 -0.10 -0.04 -0.02 25 1 0.00 0.01 -0.03 -0.06 -0.02 -0.10 -0.15 0.02 0.05 26 1 0.00 0.00 0.00 0.09 0.13 -0.02 0.17 0.02 0.01 27 1 0.00 0.00 0.00 0.09 0.08 0.12 0.13 -0.03 -0.08 28 1 0.00 0.01 0.01 -0.05 -0.25 -0.18 0.16 0.01 0.10 29 1 0.00 0.01 0.01 0.18 -0.23 -0.06 0.16 0.01 0.07 30 1 0.01 0.00 0.01 -0.14 -0.13 -0.13 0.30 -0.02 0.09 10 11 12 A A A Frequencies -- 241.1987 315.6628 357.2383 Red. masses -- 4.8666 3.4759 3.5655 Frc consts -- 0.1668 0.2041 0.2681 IR Inten -- 2.7551 0.3945 0.4324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.13 0.00 0.20 -0.05 -0.02 0.10 -0.10 2 6 -0.07 -0.04 -0.12 -0.01 -0.14 -0.02 -0.01 -0.03 0.19 3 6 -0.04 -0.02 -0.13 0.01 -0.13 0.01 0.04 -0.05 0.10 4 6 -0.04 0.06 0.01 0.03 -0.04 0.07 0.05 -0.04 -0.14 5 6 -0.03 0.10 0.11 0.00 0.00 0.08 0.01 0.00 -0.14 6 6 -0.06 0.04 0.00 -0.03 -0.04 0.07 -0.05 -0.04 -0.12 7 6 -0.07 -0.04 -0.13 -0.01 -0.13 0.01 -0.05 -0.06 0.09 8 1 -0.08 -0.06 -0.17 -0.04 -0.15 0.00 -0.11 -0.10 0.10 9 1 -0.08 0.07 0.03 -0.06 -0.01 0.09 -0.12 -0.02 -0.19 10 6 0.00 0.06 0.15 0.00 0.09 -0.06 0.01 0.07 0.03 11 6 -0.06 0.03 0.08 -0.03 0.09 -0.11 -0.01 0.04 0.12 12 6 -0.05 -0.06 -0.08 -0.03 0.00 0.02 -0.02 0.01 0.01 13 6 0.06 -0.11 -0.15 0.00 -0.06 0.15 0.01 0.02 -0.13 14 6 0.11 -0.09 -0.07 0.04 -0.01 0.02 0.04 0.01 0.01 15 6 0.11 0.00 0.09 0.04 0.09 -0.12 0.04 0.03 0.13 16 1 0.21 0.05 0.13 0.08 0.14 -0.20 0.07 0.03 0.21 17 1 0.16 -0.11 -0.11 0.06 -0.02 0.02 0.07 -0.01 0.02 18 6 0.07 -0.03 -0.06 0.00 -0.04 0.08 0.01 -0.02 -0.09 19 6 -0.10 0.06 0.04 -0.05 0.01 -0.02 -0.08 0.00 0.01 20 1 -0.07 0.19 0.12 -0.04 0.09 -0.11 -0.06 0.07 0.13 21 1 -0.13 0.07 0.06 -0.17 -0.05 -0.05 -0.06 0.03 0.05 22 1 -0.22 -0.02 0.04 0.02 0.06 -0.02 -0.21 -0.09 0.01 23 8 0.23 0.02 0.05 0.04 0.01 -0.05 0.03 -0.04 0.03 24 1 -0.15 -0.11 -0.12 -0.07 -0.02 0.00 -0.05 -0.02 0.04 25 1 -0.13 0.06 0.12 -0.07 0.14 -0.19 -0.03 0.04 0.19 26 1 -0.04 0.08 0.04 0.06 -0.01 0.09 0.11 -0.04 -0.23 27 1 -0.02 -0.05 -0.16 0.04 -0.15 0.00 0.12 -0.09 0.13 28 1 -0.18 0.04 0.27 0.27 0.36 -0.02 0.27 0.14 -0.24 29 1 -0.17 0.02 0.18 -0.29 0.35 -0.11 -0.04 0.16 -0.22 30 1 0.16 -0.05 0.22 0.02 0.28 -0.06 -0.30 0.17 -0.22 13 14 15 A A A Frequencies -- 403.0617 417.5544 424.2259 Red. masses -- 3.3985 2.8728 3.8673 Frc consts -- 0.3253 0.2951 0.4101 IR Inten -- 0.4722 0.6758 6.4871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.07 0.02 0.00 0.00 0.00 -0.09 0.05 0.00 2 6 -0.06 0.10 0.04 0.00 0.00 -0.02 -0.07 -0.12 -0.12 3 6 -0.07 0.07 -0.02 0.00 0.08 0.16 0.03 -0.01 -0.02 4 6 -0.07 -0.07 -0.03 0.00 -0.07 -0.16 0.04 0.15 0.07 5 6 0.03 -0.09 0.04 0.00 0.00 0.00 0.05 0.08 -0.05 6 6 0.04 -0.10 -0.01 0.00 0.08 0.18 -0.05 0.09 0.07 7 6 0.03 0.03 -0.01 0.00 -0.08 -0.17 -0.07 -0.04 0.02 8 1 0.13 0.06 -0.07 0.00 -0.16 -0.36 -0.10 -0.01 0.13 9 1 0.08 -0.15 -0.05 0.00 0.19 0.40 -0.16 0.20 0.15 10 6 0.07 0.04 0.04 0.00 0.00 -0.01 0.08 -0.09 -0.09 11 6 0.10 0.08 -0.01 0.01 0.02 -0.09 0.15 -0.11 0.03 12 6 0.08 0.08 -0.02 0.01 -0.02 0.10 0.15 0.01 0.02 13 6 0.06 0.04 0.08 0.00 0.00 0.00 0.04 0.08 -0.06 14 6 0.08 0.08 0.02 0.00 0.03 -0.09 0.03 0.02 0.06 15 6 0.08 0.08 -0.05 0.00 -0.03 0.08 0.04 -0.09 0.01 16 1 0.08 0.11 -0.12 0.00 -0.06 0.18 -0.04 -0.15 0.06 17 1 0.05 0.09 0.01 0.00 0.06 -0.20 -0.04 0.04 0.15 18 6 0.02 -0.10 0.02 0.00 0.00 -0.01 -0.02 0.01 -0.06 19 6 -0.20 0.00 -0.01 -0.01 0.00 0.00 -0.10 0.02 0.01 20 1 -0.13 0.32 0.02 -0.01 0.02 0.01 -0.07 0.16 0.11 21 1 -0.43 -0.10 -0.04 -0.01 0.01 0.01 -0.14 0.03 0.03 22 1 -0.34 -0.03 -0.03 -0.02 -0.02 0.01 -0.25 -0.07 0.00 23 8 -0.03 -0.11 -0.05 -0.01 -0.01 0.00 -0.13 -0.07 0.00 24 1 0.10 0.11 -0.08 0.02 -0.05 0.21 0.25 0.05 0.09 25 1 0.10 0.08 -0.04 0.02 0.04 -0.19 0.22 -0.18 0.11 26 1 -0.17 -0.15 -0.07 -0.01 -0.16 -0.34 0.08 0.23 0.21 27 1 -0.12 0.08 -0.06 0.01 0.17 0.38 0.13 -0.03 0.08 28 1 -0.21 -0.16 -0.01 -0.01 0.01 0.02 -0.02 0.15 0.08 29 1 0.10 -0.15 0.03 -0.03 0.00 0.01 -0.31 0.14 0.03 30 1 -0.12 -0.12 0.01 0.03 0.00 0.02 0.07 0.10 0.05 16 17 18 A A A Frequencies -- 425.1154 478.4722 513.6521 Red. masses -- 2.9333 4.7123 3.3814 Frc consts -- 0.3123 0.6356 0.5256 IR Inten -- 0.1305 7.5656 7.2264 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.13 0.00 0.00 0.04 0.02 0.00 2 6 0.01 0.00 0.00 -0.09 0.04 0.12 0.03 0.00 0.12 3 6 0.01 0.03 0.08 0.01 0.02 -0.04 0.03 -0.05 -0.02 4 6 0.00 -0.04 -0.09 0.03 0.04 -0.07 0.02 0.07 -0.05 5 6 0.00 0.01 0.00 0.10 0.06 0.08 -0.04 0.13 0.07 6 6 0.00 0.05 0.09 0.01 -0.03 -0.04 -0.04 0.10 -0.06 7 6 0.00 -0.04 -0.08 -0.01 -0.06 -0.01 -0.04 -0.02 -0.03 8 1 -0.01 -0.09 -0.18 0.03 -0.10 -0.16 -0.14 -0.14 -0.17 9 1 -0.01 0.10 0.19 -0.06 -0.06 -0.19 -0.09 0.06 -0.21 10 6 -0.01 0.00 0.01 0.13 -0.01 0.11 -0.05 -0.13 0.15 11 6 -0.01 -0.06 0.19 0.04 -0.06 -0.03 0.02 -0.07 0.00 12 6 -0.01 0.04 -0.19 0.03 -0.14 -0.08 0.03 0.09 -0.07 13 6 -0.01 0.00 -0.01 -0.03 -0.11 0.04 0.03 0.04 0.11 14 6 -0.01 -0.05 0.17 0.12 -0.06 -0.08 -0.07 0.06 -0.09 15 6 0.00 0.04 -0.17 0.14 0.00 0.00 -0.07 -0.10 0.00 16 1 0.00 0.10 -0.37 0.17 0.04 -0.08 -0.14 -0.10 -0.14 17 1 0.00 -0.12 0.39 0.25 -0.11 -0.21 -0.19 0.18 -0.29 18 6 -0.01 0.01 0.02 -0.13 0.12 0.10 0.06 -0.08 0.11 19 6 0.02 0.00 0.00 0.06 0.08 0.02 -0.02 -0.02 0.00 20 1 0.01 -0.03 -0.01 -0.01 -0.18 -0.12 0.01 0.17 -0.11 21 1 0.02 -0.01 -0.02 0.17 0.08 -0.01 -0.24 -0.17 -0.10 22 1 0.04 0.04 -0.01 0.30 0.20 0.04 0.01 0.10 -0.04 23 8 0.00 0.01 0.01 -0.23 0.11 0.01 0.05 -0.04 -0.06 24 1 -0.01 0.10 -0.40 0.03 -0.11 -0.17 0.09 0.17 -0.25 25 1 -0.01 -0.12 0.39 -0.06 0.02 -0.11 0.12 -0.09 -0.16 26 1 0.01 -0.08 -0.20 -0.01 -0.04 -0.20 0.12 0.05 -0.22 27 1 0.02 0.08 0.19 0.09 -0.09 -0.16 0.09 -0.15 -0.17 28 1 0.02 0.01 0.00 -0.08 -0.02 -0.06 0.15 0.03 -0.06 29 1 0.00 0.01 0.00 -0.05 -0.01 -0.06 0.07 0.03 -0.07 30 1 0.01 0.01 0.00 -0.28 -0.01 -0.05 -0.09 0.02 -0.06 19 20 21 A A A Frequencies -- 549.8518 586.8252 606.3290 Red. masses -- 2.6516 5.0765 2.2068 Frc consts -- 0.4723 1.0300 0.4780 IR Inten -- 7.8066 11.8591 12.8048 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.21 0.00 -0.01 0.01 0.00 0.00 2 6 0.01 0.07 0.14 0.11 -0.01 -0.01 0.00 0.02 0.02 3 6 0.00 -0.03 -0.07 -0.08 -0.07 0.05 0.01 0.00 -0.02 4 6 0.00 0.00 0.02 -0.10 -0.07 0.03 0.01 -0.02 0.02 5 6 -0.01 0.08 0.19 -0.16 -0.01 -0.01 -0.01 0.00 0.03 6 6 -0.01 0.01 0.02 -0.09 0.05 -0.04 -0.01 -0.01 0.02 7 6 0.00 -0.03 -0.08 -0.07 0.08 -0.02 -0.01 0.00 -0.02 8 1 0.00 -0.17 -0.40 -0.19 0.03 0.05 0.00 -0.02 -0.10 9 1 0.00 -0.12 -0.23 -0.01 0.02 0.01 0.01 -0.05 -0.03 10 6 -0.01 0.00 -0.13 -0.10 0.03 0.02 0.00 0.04 -0.13 11 6 0.00 -0.02 -0.06 0.02 0.08 0.02 0.00 0.00 0.03 12 6 0.00 0.00 0.09 0.03 -0.01 0.00 0.00 0.00 -0.01 13 6 0.01 0.03 -0.04 0.14 -0.05 0.00 0.00 0.04 -0.16 14 6 -0.01 -0.02 0.10 0.09 -0.13 -0.03 0.01 0.00 -0.03 15 6 -0.01 -0.03 -0.07 0.07 -0.07 -0.02 0.01 -0.01 0.04 16 1 -0.04 -0.07 0.03 0.23 0.02 -0.02 0.01 -0.10 0.34 17 1 -0.04 -0.04 0.28 0.06 -0.11 -0.05 0.01 -0.07 0.24 18 6 0.02 0.03 -0.13 0.12 0.06 0.00 0.00 -0.06 0.21 19 6 0.00 0.01 -0.01 0.07 0.22 0.06 0.00 0.00 0.03 20 1 0.01 0.00 0.16 0.14 0.47 0.15 0.00 0.08 -0.25 21 1 0.12 0.14 0.11 -0.05 0.18 0.07 -0.26 -0.29 -0.22 22 1 -0.17 -0.18 0.02 -0.09 0.14 0.04 0.26 0.38 -0.04 23 8 0.00 -0.02 0.04 -0.22 -0.11 -0.03 -0.01 0.02 -0.07 24 1 0.02 -0.03 0.25 -0.10 -0.07 -0.03 -0.01 -0.08 0.26 25 1 0.04 -0.07 0.04 0.06 0.05 -0.01 0.01 -0.09 0.33 26 1 0.00 -0.13 -0.24 -0.03 -0.04 0.01 -0.01 -0.05 -0.03 27 1 -0.02 -0.17 -0.39 -0.21 0.01 0.04 -0.02 -0.02 -0.10 28 1 0.04 -0.02 -0.04 0.20 0.00 0.00 0.01 0.00 0.00 29 1 0.13 -0.02 -0.06 0.21 0.00 0.00 0.03 0.00 -0.01 30 1 -0.15 -0.03 -0.04 0.23 0.00 0.00 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 646.0849 653.5372 659.0069 Red. masses -- 6.8901 4.0899 6.5595 Frc consts -- 1.6946 1.0292 1.6784 IR Inten -- 0.6093 17.6633 1.2676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 -0.19 0.00 0.01 -0.04 -0.04 0.02 2 6 0.00 0.06 0.01 -0.07 0.01 -0.01 -0.02 -0.08 0.05 3 6 0.15 0.09 -0.06 0.13 0.08 -0.04 -0.22 -0.14 0.05 4 6 0.15 -0.07 0.06 0.14 0.01 -0.01 -0.21 0.19 -0.06 5 6 0.00 -0.04 0.04 0.09 -0.02 0.00 0.02 0.08 -0.04 6 6 -0.15 -0.06 0.06 0.08 -0.07 0.03 0.26 0.16 -0.05 7 6 -0.14 0.09 -0.06 0.07 -0.04 0.02 0.26 -0.18 0.06 8 1 -0.10 0.08 -0.14 0.19 0.03 0.00 0.19 -0.23 0.03 9 1 -0.11 -0.10 0.03 0.07 -0.06 0.04 0.16 0.21 -0.09 10 6 0.00 0.09 0.05 -0.04 0.00 0.00 -0.01 0.06 0.00 11 6 0.25 0.16 0.05 -0.13 0.00 0.01 0.10 0.12 0.00 12 6 0.25 -0.18 -0.06 -0.13 0.03 0.01 0.10 -0.10 -0.01 13 6 0.00 -0.10 0.00 0.02 0.00 0.00 0.00 -0.04 -0.06 14 6 -0.25 -0.18 -0.06 -0.08 -0.04 -0.01 -0.15 -0.11 -0.01 15 6 -0.25 0.17 0.05 -0.08 -0.02 0.00 -0.15 0.12 0.00 16 1 -0.16 0.22 0.02 -0.09 -0.03 0.00 -0.08 0.13 0.08 17 1 -0.16 -0.22 -0.11 -0.14 0.00 -0.01 -0.10 -0.17 0.09 18 6 0.01 0.00 -0.01 0.17 -0.02 0.00 0.04 -0.01 0.02 19 6 0.00 -0.03 -0.01 0.12 0.19 0.05 0.03 0.03 0.01 20 1 0.00 -0.02 0.01 0.21 0.54 0.15 0.05 0.12 0.01 21 1 -0.01 -0.02 0.01 -0.08 0.13 0.05 -0.05 -0.02 -0.02 22 1 -0.04 -0.06 -0.01 -0.08 0.14 0.02 0.00 0.06 -0.01 23 8 0.00 -0.01 0.00 -0.05 -0.14 -0.04 -0.01 -0.04 -0.02 24 1 0.17 -0.22 -0.11 -0.21 -0.02 -0.02 0.02 -0.17 0.09 25 1 0.17 0.22 0.02 -0.15 0.01 -0.01 0.03 0.14 0.07 26 1 0.11 -0.10 0.03 0.10 0.01 0.04 -0.12 0.22 -0.09 27 1 0.10 0.07 -0.14 0.23 0.05 0.02 -0.10 -0.22 0.03 28 1 0.05 0.04 -0.02 -0.18 0.01 0.00 -0.10 -0.07 0.02 29 1 -0.01 0.04 -0.04 -0.20 0.01 0.00 0.02 -0.07 0.04 30 1 -0.04 0.04 -0.03 -0.20 0.01 0.00 -0.04 -0.07 0.03 25 26 27 A A A Frequencies -- 739.5586 764.3278 778.2092 Red. masses -- 3.0814 2.9908 5.1305 Frc consts -- 0.9930 1.0294 1.8306 IR Inten -- 0.3443 2.7729 5.1497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.04 -0.01 0.01 0.02 -0.18 0.00 0.01 2 6 0.01 0.08 0.17 0.00 0.02 0.06 0.00 -0.01 -0.02 3 6 -0.01 -0.07 -0.13 0.02 -0.01 -0.05 0.08 -0.03 0.02 4 6 0.00 0.03 0.12 0.02 0.00 0.00 0.09 -0.08 0.03 5 6 -0.01 -0.10 -0.21 -0.01 -0.03 -0.06 -0.08 0.01 0.02 6 6 0.01 0.04 0.12 -0.01 0.01 -0.01 0.10 0.07 -0.05 7 6 0.01 -0.06 -0.14 -0.01 -0.01 -0.06 0.09 0.04 -0.01 8 1 0.02 -0.09 -0.21 -0.03 0.06 0.10 0.10 0.06 0.02 9 1 0.02 0.20 0.46 -0.01 0.15 0.28 0.23 0.00 -0.02 10 6 0.00 0.02 -0.06 -0.01 -0.07 0.23 -0.18 0.01 -0.02 11 6 -0.01 0.00 0.06 0.00 0.03 -0.11 0.04 0.21 0.06 12 6 -0.02 0.02 -0.04 0.00 -0.02 0.12 0.02 0.19 0.04 13 6 0.00 -0.02 0.07 0.01 0.06 -0.21 0.15 -0.01 0.02 14 6 0.02 0.02 -0.04 0.00 -0.04 0.12 0.02 -0.20 -0.06 15 6 0.02 -0.01 0.06 0.01 0.01 -0.11 0.04 -0.22 -0.05 16 1 0.04 0.01 0.04 0.02 0.11 -0.43 0.27 -0.12 0.03 17 1 0.03 0.05 -0.18 -0.01 -0.06 0.24 -0.14 -0.11 -0.05 18 6 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.06 0.06 0.01 19 6 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.09 -0.12 -0.04 20 1 0.00 -0.02 0.02 -0.01 0.00 -0.09 -0.14 -0.33 -0.08 21 1 0.03 0.04 0.02 -0.09 -0.13 -0.09 0.01 -0.08 -0.02 22 1 -0.02 -0.04 0.01 0.10 0.14 -0.01 -0.01 -0.11 -0.02 23 8 0.00 0.00 0.00 0.00 0.01 -0.01 -0.04 0.09 0.03 24 1 -0.03 0.05 -0.18 0.00 -0.06 0.28 -0.17 0.09 0.01 25 1 -0.02 0.01 0.04 0.01 0.10 -0.38 0.25 0.08 0.07 26 1 0.00 0.18 0.44 0.04 0.14 0.27 0.21 -0.03 -0.03 27 1 -0.03 -0.10 -0.22 0.03 0.05 0.10 0.09 -0.04 0.03 28 1 0.05 -0.05 -0.09 0.04 -0.02 -0.05 -0.19 0.00 0.00 29 1 0.21 -0.03 -0.08 0.07 -0.01 -0.05 -0.21 0.01 0.00 30 1 -0.28 -0.04 -0.06 -0.15 -0.01 -0.04 -0.19 0.01 0.00 28 29 30 A A A Frequencies -- 831.9743 837.2054 855.3370 Red. masses -- 1.6026 3.8895 1.2521 Frc consts -- 0.6536 1.6062 0.5397 IR Inten -- 54.9570 10.3980 0.4937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 0.17 0.01 0.01 0.00 0.00 0.00 2 6 0.02 0.01 0.03 -0.05 0.01 0.03 0.00 0.00 -0.01 3 6 0.00 -0.06 -0.03 0.00 0.15 -0.11 0.00 0.03 0.07 4 6 0.01 -0.07 -0.04 -0.06 0.17 -0.12 0.00 0.03 0.07 5 6 -0.02 0.05 0.10 0.09 0.03 0.06 0.00 0.00 0.00 6 6 0.01 0.02 -0.09 -0.07 -0.20 0.04 0.00 -0.03 -0.07 7 6 0.00 0.02 -0.07 -0.01 -0.18 0.04 0.00 -0.03 -0.06 8 1 -0.05 0.22 0.41 0.11 0.01 0.32 0.00 0.20 0.44 9 1 0.07 0.17 0.29 -0.24 0.01 0.26 0.01 0.21 0.44 10 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.03 -0.03 0.00 0.09 0.00 0.00 0.00 0.00 12 6 0.02 -0.03 -0.03 -0.02 0.10 0.00 0.00 0.00 0.00 13 6 -0.02 -0.01 0.05 0.06 -0.01 0.03 0.00 0.00 0.00 14 6 0.00 0.04 -0.04 -0.04 -0.10 -0.05 0.00 0.00 0.00 15 6 -0.01 0.03 -0.03 -0.01 -0.09 -0.03 0.00 0.00 0.00 16 1 -0.02 -0.09 0.33 0.05 -0.11 0.12 0.00 0.00 0.00 17 1 0.01 -0.04 0.22 -0.13 -0.08 0.06 0.00 0.00 0.00 18 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 19 6 0.01 0.01 -0.01 -0.02 -0.04 -0.02 0.00 0.00 0.00 20 1 0.01 0.02 0.05 -0.03 -0.08 0.00 0.00 0.01 0.00 21 1 0.03 0.06 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 22 1 -0.04 -0.06 0.00 -0.04 -0.08 -0.01 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 24 1 0.06 -0.04 0.08 -0.12 0.01 0.12 0.00 0.00 -0.01 25 1 -0.01 -0.09 0.19 0.05 0.00 0.20 0.00 0.00 -0.02 26 1 0.05 0.11 0.29 -0.25 0.19 0.13 0.01 -0.21 -0.46 27 1 -0.02 0.16 0.42 0.13 0.21 0.19 -0.01 -0.21 -0.46 28 1 0.00 -0.05 -0.08 0.21 -0.02 -0.05 -0.01 -0.01 0.00 29 1 0.08 -0.01 -0.06 0.29 -0.02 -0.03 0.00 0.00 0.00 30 1 -0.23 -0.02 -0.04 0.09 -0.02 -0.02 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 871.7138 890.0993 968.8398 Red. masses -- 1.3771 1.4653 1.9924 Frc consts -- 0.6165 0.6840 1.1019 IR Inten -- 4.9681 15.8867 32.6662 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.01 0.00 -0.03 4 6 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.02 0.02 5 6 0.00 -0.03 -0.06 0.00 0.03 0.06 -0.01 -0.01 -0.01 6 6 -0.01 0.01 0.02 0.00 -0.02 -0.01 0.00 0.01 0.03 7 6 -0.01 0.01 0.02 0.01 -0.02 -0.01 0.00 -0.02 -0.02 8 1 -0.01 -0.08 -0.17 0.02 0.07 0.16 0.00 0.06 0.14 9 1 -0.01 -0.03 -0.05 0.00 0.00 0.02 -0.01 -0.08 -0.16 10 6 0.00 -0.02 0.08 0.00 0.03 -0.10 -0.01 -0.02 0.00 11 6 0.00 0.00 0.02 0.00 -0.03 0.11 0.05 0.05 0.01 12 6 -0.01 0.00 0.03 0.01 -0.02 0.09 0.01 0.05 0.01 13 6 0.00 -0.01 0.03 0.00 0.02 -0.05 -0.04 -0.02 0.00 14 6 0.01 0.02 -0.09 -0.01 -0.01 0.01 0.00 0.01 0.00 15 6 0.00 0.03 -0.10 0.00 -0.01 0.01 0.00 -0.03 -0.01 16 1 0.01 -0.17 0.59 0.00 0.00 0.00 -0.03 -0.04 -0.02 17 1 0.01 -0.18 0.62 -0.01 0.01 -0.06 0.04 -0.02 0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.12 -0.04 19 6 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.05 0.17 0.05 20 1 0.00 -0.02 0.04 0.00 0.01 -0.05 -0.17 -0.39 -0.11 21 1 0.03 0.04 0.02 -0.06 -0.08 -0.05 0.44 0.30 0.03 22 1 -0.03 -0.05 0.00 0.05 0.09 0.00 0.44 0.28 0.13 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.09 -0.02 24 1 -0.01 0.05 -0.15 0.02 0.17 -0.59 0.02 0.06 0.02 25 1 0.00 0.07 -0.24 0.00 0.20 -0.66 0.13 0.00 0.01 26 1 0.00 -0.01 -0.05 0.00 0.01 0.03 0.00 -0.06 -0.15 27 1 0.01 -0.07 -0.15 -0.02 0.08 0.17 0.02 0.07 0.13 28 1 0.00 0.02 0.03 0.00 -0.02 -0.02 0.03 -0.01 -0.02 29 1 -0.05 0.01 0.02 0.07 -0.01 -0.02 0.03 0.00 -0.02 30 1 0.07 0.01 0.01 -0.05 -0.02 -0.01 -0.05 0.00 -0.01 34 35 36 A A A Frequencies -- 974.2567 988.7973 996.5004 Red. masses -- 1.3901 1.3779 1.3680 Frc consts -- 0.7774 0.7937 0.8004 IR Inten -- 3.1044 0.9574 0.4015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.02 0.05 0.00 0.05 0.09 0.00 0.01 -0.01 4 6 0.00 -0.03 -0.07 0.00 -0.05 -0.09 0.00 0.01 0.01 5 6 0.00 0.02 0.04 0.00 0.00 0.01 0.00 -0.01 -0.02 6 6 0.00 -0.04 -0.09 0.00 0.04 0.07 0.00 0.01 0.01 7 6 0.00 0.04 0.07 0.00 -0.04 -0.07 -0.01 0.00 -0.01 8 1 0.02 -0.19 -0.43 -0.01 0.16 0.38 -0.02 0.02 0.05 9 1 0.01 0.25 0.52 -0.01 -0.16 -0.37 0.03 -0.04 -0.08 10 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.03 11 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 12 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 -0.03 0.11 15 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 -0.11 16 1 0.01 -0.03 0.07 0.00 0.00 0.00 0.00 -0.18 0.63 17 1 -0.01 0.04 -0.12 0.00 0.00 0.00 0.00 0.18 -0.64 18 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 19 6 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 -0.01 0.03 20 1 -0.04 -0.09 -0.04 -0.01 -0.02 -0.01 0.00 0.02 -0.07 21 1 0.09 0.05 -0.01 0.01 0.01 0.00 -0.05 -0.09 -0.05 22 1 0.12 0.09 0.03 0.02 0.01 0.00 0.04 0.09 0.00 23 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 24 1 0.03 0.04 -0.07 0.01 0.01 -0.03 -0.01 0.03 -0.12 25 1 0.02 0.00 0.01 0.00 0.00 0.01 0.00 -0.04 0.13 26 1 0.01 0.19 0.39 -0.01 0.23 0.52 -0.03 -0.04 -0.06 27 1 0.00 -0.13 -0.29 -0.02 -0.22 -0.50 0.01 0.02 0.03 28 1 -0.04 0.04 0.06 -0.01 0.00 0.00 0.09 0.01 -0.01 29 1 -0.10 0.00 0.05 0.00 0.00 0.01 -0.05 0.02 -0.02 30 1 0.14 0.02 0.03 0.02 -0.01 0.00 -0.04 0.03 -0.01 37 38 39 A A A Frequencies -- 1010.1384 1022.4912 1029.6150 Red. masses -- 1.4157 1.3701 5.2023 Frc consts -- 0.8511 0.8440 3.2493 IR Inten -- 1.7511 0.5403 14.1489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.06 0.00 -0.01 0.00 0.00 -0.04 0.01 2 6 0.00 -0.05 0.02 0.00 0.00 0.00 0.03 -0.01 0.01 3 6 0.00 0.07 -0.03 0.00 0.01 0.00 -0.09 -0.19 0.09 4 6 -0.03 0.01 -0.01 0.00 -0.01 0.00 -0.03 0.08 -0.04 5 6 -0.02 -0.03 0.02 0.00 0.00 0.01 0.19 -0.01 0.00 6 6 0.03 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.07 0.04 7 6 0.01 0.03 -0.01 0.00 0.00 0.00 -0.09 0.21 -0.11 8 1 0.03 0.04 -0.02 0.00 0.00 0.00 0.00 0.29 -0.09 9 1 0.12 -0.01 0.03 0.00 0.01 0.01 0.13 -0.15 0.04 10 6 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.19 -0.01 -0.01 11 6 0.00 0.00 0.00 0.00 -0.03 0.11 -0.03 -0.11 -0.03 12 6 0.00 -0.01 0.01 0.00 0.03 -0.12 -0.09 0.24 0.06 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 14 6 0.01 0.02 -0.01 0.00 -0.01 0.03 -0.10 -0.23 -0.07 15 6 0.00 0.00 0.02 0.00 0.00 -0.03 -0.03 0.12 0.04 16 1 0.01 0.04 -0.10 -0.01 -0.04 0.12 0.11 0.19 0.02 17 1 0.01 -0.01 0.08 -0.01 0.06 -0.16 0.04 -0.32 -0.08 18 6 0.00 0.00 0.00 0.00 -0.01 0.04 0.02 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.01 -0.04 -0.03 0.01 0.00 20 1 0.00 0.01 0.01 -0.01 -0.04 0.08 -0.05 -0.12 -0.03 21 1 -0.01 -0.01 0.00 0.08 0.13 0.07 0.06 0.03 0.00 22 1 -0.01 0.00 0.00 -0.06 -0.14 0.00 0.05 0.01 0.02 23 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 24 1 0.00 0.00 -0.06 -0.01 -0.20 0.67 0.02 0.31 0.11 25 1 -0.01 0.00 0.02 -0.01 0.18 -0.58 0.11 -0.18 -0.06 26 1 -0.14 -0.04 0.03 0.00 0.01 0.03 0.05 0.13 -0.03 27 1 -0.03 0.09 -0.07 -0.02 0.01 -0.02 -0.01 -0.25 0.10 28 1 0.69 0.13 -0.04 0.06 0.01 0.00 0.13 0.04 0.01 29 1 -0.48 0.17 -0.16 -0.04 0.01 -0.01 -0.16 0.05 -0.02 30 1 -0.21 0.26 -0.07 -0.01 0.02 -0.01 -0.03 0.07 -0.02 40 41 42 A A A Frequencies -- 1044.4680 1051.0742 1065.9256 Red. masses -- 2.8998 1.9087 2.2843 Frc consts -- 1.8638 1.2424 1.5292 IR Inten -- 0.0906 0.6592 2.7030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.04 -0.08 2 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.02 0.03 0.08 3 6 -0.03 -0.13 0.06 0.00 0.00 0.00 -0.05 0.01 -0.03 4 6 -0.02 0.12 -0.06 0.00 0.00 0.00 0.01 -0.10 0.05 5 6 0.04 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 6 6 -0.02 -0.12 0.06 0.00 0.00 0.00 0.02 0.11 -0.05 7 6 -0.03 0.14 -0.07 0.00 0.00 0.00 -0.05 -0.03 -0.02 8 1 0.16 0.26 -0.07 0.00 0.00 0.00 -0.25 -0.07 0.15 9 1 0.19 -0.25 0.08 0.01 -0.01 0.00 -0.21 0.24 -0.10 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.14 -0.01 0.00 11 6 0.03 0.16 0.04 0.00 0.01 -0.03 0.02 0.10 0.02 12 6 0.01 -0.11 -0.03 0.00 -0.02 0.06 -0.05 0.02 0.01 13 6 -0.05 0.00 0.00 0.00 0.02 -0.08 -0.05 0.00 0.00 14 6 0.01 0.12 0.03 0.00 -0.01 0.03 -0.05 -0.02 -0.01 15 6 0.03 -0.15 -0.04 0.00 0.00 -0.01 0.02 -0.09 -0.02 16 1 -0.19 -0.27 -0.08 0.00 -0.01 0.04 -0.16 -0.19 -0.06 17 1 -0.18 0.22 0.07 0.01 0.04 -0.16 -0.16 0.03 0.02 18 6 -0.02 -0.01 0.00 0.00 -0.06 0.20 -0.02 -0.01 0.00 19 6 0.03 0.00 0.00 0.00 0.04 -0.15 0.03 0.00 0.00 20 1 0.06 0.11 0.03 0.00 -0.09 0.31 0.05 0.10 0.03 21 1 -0.05 -0.02 0.01 0.25 0.45 0.26 -0.04 -0.01 0.01 22 1 -0.04 0.00 -0.02 -0.25 -0.51 0.00 -0.04 0.00 -0.02 23 8 0.01 0.00 0.00 0.00 0.01 -0.04 0.01 0.00 0.00 24 1 -0.20 -0.22 -0.07 0.01 0.09 -0.31 -0.18 -0.04 -0.04 25 1 -0.17 0.28 0.08 0.01 -0.05 0.15 -0.13 0.19 0.07 26 1 0.17 0.23 -0.07 0.00 0.00 0.00 -0.22 -0.24 0.10 27 1 0.17 -0.25 0.10 0.01 0.00 0.00 -0.25 0.16 0.04 28 1 0.01 0.02 0.02 -0.01 0.00 0.00 -0.04 0.10 0.15 29 1 -0.09 0.02 0.01 0.00 0.00 0.00 -0.26 0.01 0.13 30 1 0.00 0.03 0.00 0.00 0.00 0.00 0.39 0.07 0.05 43 44 45 A A A Frequencies -- 1066.6463 1108.9301 1142.9296 Red. masses -- 1.7282 2.2347 1.2888 Frc consts -- 1.1585 1.6191 0.9919 IR Inten -- 5.0353 3.9897 3.7639 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.13 0.00 0.00 0.00 0.00 -0.03 0.01 2 6 -0.01 -0.06 -0.13 0.00 0.00 0.00 0.01 0.02 -0.01 3 6 -0.03 0.01 0.04 -0.01 -0.01 0.00 -0.07 -0.02 0.01 4 6 0.00 -0.04 0.01 0.00 -0.01 0.01 0.07 -0.02 0.01 5 6 0.07 0.00 0.00 0.04 0.00 0.00 0.00 0.03 -0.01 6 6 0.00 0.03 -0.02 0.00 0.01 -0.01 -0.07 -0.02 0.01 7 6 -0.03 0.02 0.04 -0.01 0.01 0.00 0.07 -0.02 0.00 8 1 -0.10 -0.12 -0.16 -0.03 0.00 0.00 0.44 0.17 -0.06 9 1 -0.10 0.10 -0.03 -0.05 0.05 0.00 -0.42 0.16 -0.07 10 6 0.07 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.01 11 6 0.01 0.05 0.01 -0.05 -0.03 -0.01 0.02 0.00 0.00 12 6 -0.03 0.01 0.01 -0.01 -0.06 -0.01 -0.02 0.01 0.00 13 6 -0.02 0.00 0.00 0.22 0.01 0.00 0.00 0.00 0.00 14 6 -0.03 -0.01 0.00 0.02 0.06 0.01 0.02 0.00 0.00 15 6 0.01 -0.05 -0.01 -0.07 0.03 0.01 -0.02 0.00 0.00 16 1 -0.08 -0.10 -0.02 -0.30 -0.08 -0.04 -0.11 -0.05 0.01 17 1 -0.08 0.02 0.01 -0.18 0.17 0.06 0.08 -0.03 -0.01 18 6 -0.01 -0.01 0.00 0.13 0.08 0.02 0.00 0.00 0.00 19 6 0.01 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 20 1 0.03 0.05 0.01 -0.25 -0.53 -0.14 0.01 0.03 0.01 21 1 -0.02 0.00 0.01 0.18 0.03 -0.07 -0.01 0.00 0.00 22 1 -0.02 0.00 -0.01 0.18 -0.02 0.08 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 -0.04 -0.02 -0.01 0.00 0.00 0.00 24 1 -0.09 -0.02 -0.02 -0.38 -0.27 -0.10 -0.10 -0.04 -0.01 25 1 -0.06 0.09 0.04 -0.20 0.04 0.03 0.13 -0.07 0.01 26 1 -0.08 -0.09 0.05 -0.05 -0.04 0.01 0.43 0.16 -0.08 27 1 -0.12 -0.02 -0.16 -0.04 0.01 0.00 -0.45 0.19 -0.07 28 1 0.14 -0.17 -0.25 0.00 0.00 0.00 0.08 0.01 0.01 29 1 0.46 0.00 -0.23 0.00 0.00 0.00 -0.07 0.02 -0.03 30 1 -0.60 -0.10 -0.09 0.00 0.00 0.00 -0.02 0.04 -0.01 46 47 48 A A A Frequencies -- 1150.1219 1211.0952 1216.7334 Red. masses -- 1.3327 1.1125 1.1372 Frc consts -- 1.0387 0.9614 0.9919 IR Inten -- 7.4624 1.0359 29.4245 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 3 6 -0.02 -0.01 0.00 0.03 -0.03 0.01 0.00 -0.01 0.01 4 6 0.02 -0.01 0.01 -0.03 -0.02 0.01 -0.01 -0.01 0.01 5 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 6 6 -0.02 -0.01 0.01 -0.03 0.02 -0.01 -0.01 0.01 -0.01 7 6 0.01 0.00 0.00 0.04 0.02 -0.01 0.01 0.01 -0.01 8 1 0.12 0.05 -0.01 0.42 0.22 -0.09 0.15 0.09 -0.04 9 1 -0.09 0.01 -0.04 -0.39 0.21 -0.09 -0.14 0.07 -0.05 10 6 0.00 0.03 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 11 6 -0.08 -0.02 -0.01 -0.01 0.01 0.00 0.03 -0.03 -0.01 12 6 0.07 -0.03 -0.01 0.01 0.01 0.00 -0.02 -0.02 -0.01 13 6 0.01 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.00 14 6 -0.07 -0.02 -0.01 0.02 -0.01 0.00 -0.05 0.03 0.01 15 6 0.06 -0.04 -0.01 -0.02 0.00 0.00 0.05 0.02 0.01 16 1 0.37 0.11 0.05 -0.16 -0.08 -0.02 0.48 0.24 0.08 17 1 -0.39 0.16 0.05 0.16 -0.08 -0.02 -0.42 0.23 0.07 18 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 19 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 20 1 -0.05 -0.12 -0.03 0.00 0.01 0.00 0.02 0.03 0.01 21 1 0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 22 1 0.04 0.01 0.02 0.00 0.00 0.00 -0.01 0.02 -0.01 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 1 0.49 0.19 0.05 0.14 0.08 0.02 -0.38 -0.22 -0.07 25 1 -0.48 0.20 0.09 -0.10 0.06 0.01 0.33 -0.20 -0.06 26 1 0.07 0.00 -0.04 -0.38 -0.20 0.09 -0.13 -0.07 0.04 27 1 -0.13 0.05 -0.02 0.42 -0.23 0.10 0.14 -0.08 0.04 28 1 0.03 0.00 0.00 0.02 0.01 0.00 0.03 0.00 0.00 29 1 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.02 0.00 0.00 30 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1251.4447 1293.4484 1302.7057 Red. masses -- 2.7848 4.1672 3.1023 Frc consts -- 2.5696 4.1077 3.1018 IR Inten -- 0.3092 26.5972 195.4037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.00 -0.01 -0.03 0.02 -0.01 -0.02 0.01 2 6 0.33 -0.03 0.01 0.03 0.13 -0.06 0.01 0.07 -0.03 3 6 0.06 0.01 0.00 0.09 -0.09 0.04 0.05 -0.04 0.02 4 6 -0.07 0.08 -0.03 -0.08 -0.07 0.04 -0.04 -0.03 0.02 5 6 0.00 -0.02 0.01 0.04 0.23 -0.12 0.00 0.10 -0.05 6 6 -0.10 -0.05 0.03 0.07 -0.10 0.05 0.04 -0.04 0.02 7 6 0.08 0.01 -0.01 -0.09 -0.07 0.03 -0.04 -0.04 0.02 8 1 -0.29 -0.19 0.08 0.14 0.04 -0.02 0.06 0.01 -0.01 9 1 -0.39 0.09 -0.05 0.15 -0.15 0.06 0.07 -0.06 0.03 10 6 0.00 -0.01 0.00 -0.03 0.21 0.07 0.00 0.04 0.02 11 6 0.00 0.00 0.00 0.08 -0.05 -0.02 -0.05 -0.05 -0.02 12 6 0.00 0.00 0.00 -0.08 -0.08 -0.02 0.05 0.02 0.01 13 6 0.00 0.00 0.00 -0.11 0.12 0.03 0.23 -0.03 -0.01 14 6 0.00 0.00 0.00 0.04 -0.05 -0.01 0.05 -0.02 -0.01 15 6 0.01 0.01 0.00 -0.04 -0.11 -0.03 -0.05 0.04 0.01 16 1 0.05 0.03 0.02 -0.04 -0.12 -0.03 -0.39 -0.13 -0.04 17 1 -0.05 0.03 0.01 -0.02 -0.03 0.00 -0.34 0.20 0.06 18 6 -0.01 0.00 0.00 0.10 0.04 0.01 -0.25 -0.11 -0.03 19 6 0.00 0.00 0.00 -0.04 0.01 0.00 0.07 -0.03 -0.01 20 1 0.01 0.02 0.00 -0.08 -0.19 -0.05 0.18 0.44 0.12 21 1 0.00 0.00 0.01 0.02 -0.05 -0.09 0.00 0.17 0.23 22 1 0.00 0.01 0.00 0.02 -0.09 0.05 0.00 0.26 -0.11 23 8 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 0.04 0.01 24 1 -0.05 -0.02 -0.01 0.19 0.07 0.03 0.00 -0.01 0.00 25 1 0.01 0.00 -0.02 0.42 -0.26 -0.08 -0.19 0.02 0.02 26 1 -0.43 -0.09 0.05 -0.32 -0.20 0.09 -0.05 -0.04 0.01 27 1 -0.23 0.18 -0.08 -0.26 0.09 -0.04 -0.10 0.04 -0.02 28 1 -0.33 -0.05 0.03 0.10 0.02 0.00 0.06 0.01 0.00 29 1 -0.27 0.05 0.01 -0.11 0.04 -0.06 -0.04 0.02 -0.03 30 1 -0.24 -0.01 -0.04 -0.06 0.11 -0.02 -0.02 0.06 -0.01 52 53 54 A A A Frequencies -- 1323.0909 1328.5537 1344.0367 Red. masses -- 5.6351 3.3794 1.5452 Frc consts -- 5.8121 3.5143 1.6446 IR Inten -- 20.4795 2.7132 3.8165 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 0.02 -0.01 0.00 0.00 -0.03 0.01 2 6 -0.03 -0.22 0.10 -0.03 0.02 -0.01 0.00 0.09 -0.04 3 6 -0.13 0.06 -0.03 -0.06 -0.05 0.02 0.00 0.00 0.00 4 6 0.16 0.08 -0.03 0.06 0.02 -0.01 -0.04 -0.02 0.01 5 6 0.06 -0.13 0.04 0.27 -0.03 0.01 0.00 -0.03 0.02 6 6 -0.12 0.09 -0.04 0.09 -0.03 0.01 0.04 -0.03 0.01 7 6 0.09 0.08 -0.04 -0.06 0.06 -0.03 0.00 0.00 0.00 8 1 0.07 0.08 -0.03 -0.38 -0.09 0.04 -0.30 -0.16 0.07 9 1 0.33 -0.15 0.06 -0.36 0.23 -0.09 -0.33 0.17 -0.08 10 6 -0.05 0.24 0.05 -0.27 -0.03 -0.01 0.00 0.01 0.00 11 6 0.11 -0.11 -0.03 -0.09 0.05 0.01 0.05 -0.04 -0.01 12 6 -0.11 -0.09 -0.03 0.06 -0.05 -0.01 -0.01 -0.02 0.00 13 6 0.06 0.22 0.06 0.03 -0.06 -0.02 0.01 0.13 0.03 14 6 0.14 -0.09 -0.02 0.06 0.07 0.02 0.02 -0.02 -0.01 15 6 -0.16 -0.11 -0.03 -0.06 0.00 0.00 -0.06 -0.04 -0.01 16 1 0.10 0.03 0.00 0.16 0.14 0.03 0.29 0.14 0.04 17 1 -0.09 0.04 0.02 0.22 0.00 0.00 0.25 -0.15 -0.04 18 6 -0.09 -0.04 -0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 19 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 20 1 0.05 0.18 0.05 0.01 0.05 0.01 0.02 0.11 0.03 21 1 0.06 0.09 0.09 0.01 0.00 0.01 0.06 0.05 0.04 22 1 0.06 0.12 -0.03 0.00 0.01 0.00 0.06 0.06 -0.01 23 8 0.03 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 24 1 0.11 0.02 0.02 0.36 0.11 0.03 -0.22 -0.13 -0.04 25 1 -0.11 0.00 0.00 0.31 -0.19 -0.05 -0.33 0.17 0.06 26 1 -0.37 -0.20 0.07 -0.12 -0.08 0.03 0.33 0.16 -0.08 27 1 -0.15 0.07 -0.02 -0.21 0.02 0.00 0.27 -0.15 0.06 28 1 -0.15 -0.04 -0.02 0.03 0.00 0.00 0.06 0.01 0.02 29 1 0.14 -0.06 0.11 0.00 0.01 -0.02 -0.05 0.03 -0.06 30 1 0.06 -0.19 0.03 0.00 0.02 -0.01 -0.02 0.10 -0.02 55 56 57 A A A Frequencies -- 1344.8636 1391.5181 1416.6335 Red. masses -- 1.3579 1.4635 1.2812 Frc consts -- 1.4470 1.6697 1.5149 IR Inten -- 0.7619 86.0846 0.5318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.15 0.00 -0.01 2 6 0.00 -0.03 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 3 6 0.03 -0.03 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 4 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.02 0.07 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 7 6 -0.04 -0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 8 1 0.27 0.14 -0.06 0.00 0.00 0.00 0.05 0.03 -0.01 9 1 0.22 -0.11 0.05 -0.01 0.01 0.00 0.03 0.00 0.00 10 6 -0.03 -0.10 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 12 6 0.06 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.05 0.01 0.03 0.01 0.00 0.00 0.00 0.00 14 6 -0.03 0.03 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 15 6 -0.02 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 16 1 0.29 0.16 0.05 0.05 0.05 0.01 0.00 0.00 0.00 17 1 0.40 -0.22 -0.07 0.00 0.01 0.00 0.00 0.00 0.00 18 6 -0.01 -0.01 0.00 -0.08 -0.04 -0.01 0.00 0.00 0.00 19 6 -0.01 -0.01 0.00 0.10 0.13 0.04 0.00 0.00 0.00 20 1 0.01 0.09 0.02 -0.04 -0.45 -0.14 0.00 0.00 0.00 21 1 0.05 0.03 0.02 -0.36 -0.33 -0.32 0.00 0.00 0.00 22 1 0.05 0.03 0.00 -0.38 -0.44 0.11 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 24 1 -0.29 -0.17 -0.05 -0.05 -0.02 -0.01 0.00 0.00 0.00 25 1 -0.30 0.17 0.05 -0.15 0.08 0.03 0.00 0.00 0.00 26 1 -0.27 -0.14 0.06 -0.01 0.00 0.00 0.04 0.01 -0.01 27 1 -0.31 0.16 -0.06 -0.03 0.01 0.00 0.03 -0.01 0.01 28 1 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.47 -0.13 0.20 29 1 0.03 -0.02 0.03 0.01 0.00 0.00 -0.50 0.18 0.20 30 1 0.02 -0.04 0.01 0.01 0.00 0.00 -0.55 -0.07 -0.24 58 59 60 A A A Frequencies -- 1443.3820 1465.3176 1475.6760 Red. masses -- 2.6631 2.4995 1.0588 Frc consts -- 3.2689 3.1620 1.3585 IR Inten -- 15.7239 17.3015 9.9472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 0.01 -0.05 0.02 0.00 0.00 0.00 2 6 0.01 -0.07 0.03 0.00 0.09 -0.04 0.00 0.00 0.00 3 6 0.14 0.00 0.00 -0.08 -0.03 0.01 0.00 0.00 0.00 4 6 -0.12 0.02 -0.01 0.09 -0.01 0.00 0.00 0.00 0.00 5 6 -0.01 -0.07 0.04 0.00 0.08 -0.02 0.00 0.00 0.00 6 6 0.12 0.02 -0.01 -0.10 0.00 0.00 0.00 0.00 0.00 7 6 -0.14 0.00 0.00 0.07 -0.03 0.01 0.00 0.00 0.00 8 1 0.28 0.22 -0.10 -0.09 -0.13 0.06 -0.01 0.00 0.00 9 1 -0.17 0.19 -0.08 0.19 -0.17 0.08 -0.01 0.01 0.00 10 6 0.02 -0.06 -0.03 0.01 -0.12 -0.02 -0.01 0.00 0.00 11 6 0.11 0.02 0.01 0.11 0.03 0.01 -0.01 0.00 0.00 12 6 -0.13 0.00 0.00 -0.11 0.03 0.01 0.01 0.00 0.00 13 6 -0.01 -0.06 -0.02 -0.01 -0.11 -0.03 -0.01 0.02 0.00 14 6 0.12 0.00 0.00 0.10 0.03 0.01 0.00 0.00 0.00 15 6 -0.11 0.02 0.01 -0.12 0.02 0.00 0.01 0.00 0.00 16 1 0.18 0.18 0.04 0.24 0.22 0.07 -0.02 -0.02 0.00 17 1 -0.24 0.21 0.06 -0.16 0.19 0.06 0.06 -0.04 -0.01 18 6 0.03 0.01 0.00 0.04 0.02 0.00 0.01 0.02 0.00 19 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.05 -0.01 -0.01 20 1 0.00 0.01 0.01 0.00 -0.02 0.01 -0.06 -0.42 -0.09 21 1 0.02 0.06 0.07 -0.02 0.06 0.09 -0.37 0.26 0.45 22 1 0.02 0.08 -0.03 -0.01 0.10 -0.05 -0.33 0.46 -0.25 23 8 -0.01 0.01 0.00 -0.02 0.01 0.00 0.01 -0.02 -0.01 24 1 0.23 0.21 0.06 0.17 0.20 0.06 -0.03 -0.02 -0.01 25 1 -0.12 0.17 0.04 -0.17 0.20 0.06 0.00 -0.01 0.00 26 1 0.18 0.19 -0.08 -0.18 -0.15 0.08 0.00 0.00 0.00 27 1 -0.25 0.23 -0.10 0.11 -0.14 0.06 -0.01 0.00 0.00 28 1 0.04 -0.01 -0.09 -0.13 0.02 0.18 0.01 0.00 -0.01 29 1 0.00 -0.04 0.17 0.07 0.05 -0.28 0.00 0.00 0.01 30 1 0.01 -0.24 0.03 -0.01 0.42 -0.06 0.00 -0.02 0.00 61 62 63 A A A Frequencies -- 1481.8611 1490.1720 1500.9444 Red. masses -- 1.0461 1.0556 1.1853 Frc consts -- 1.3534 1.3811 1.5733 IR Inten -- 11.4484 6.8028 10.5154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.04 -0.02 0.03 -0.03 2 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 0.03 -0.02 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 -0.02 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.02 0.01 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 8 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.12 -0.09 0.04 9 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.05 0.02 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.04 0.04 0.01 17 1 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.02 0.01 18 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.18 0.70 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.47 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.49 0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 25 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.04 0.03 0.01 26 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.05 0.02 27 1 0.00 0.00 0.00 -0.04 0.02 -0.02 0.08 -0.07 0.03 28 1 0.00 0.00 0.00 0.07 0.46 0.53 0.41 0.14 -0.13 29 1 0.00 0.00 0.00 0.35 -0.30 0.30 -0.15 -0.15 0.57 30 1 0.00 0.00 0.00 -0.29 0.29 -0.17 -0.14 -0.58 0.03 64 65 66 A A A Frequencies -- 1550.5048 1579.3079 1628.5547 Red. masses -- 2.4409 3.0620 6.1239 Frc consts -- 3.4574 4.4997 9.5693 IR Inten -- 11.7203 15.4701 6.8681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.03 0.00 0.00 0.00 -0.02 0.01 2 6 0.11 0.00 0.00 0.14 -0.02 0.01 0.02 0.23 -0.11 3 6 -0.05 0.07 -0.03 -0.09 0.08 -0.04 0.04 -0.12 0.06 4 6 -0.08 -0.07 0.03 -0.08 -0.08 0.04 0.08 0.11 -0.05 5 6 0.08 0.00 0.00 0.18 0.01 -0.01 0.02 -0.16 0.08 6 6 -0.08 0.06 -0.03 -0.06 0.07 -0.03 -0.10 0.13 -0.06 7 6 -0.05 -0.06 0.03 -0.09 -0.07 0.03 -0.06 -0.14 0.06 8 1 0.27 0.09 -0.04 0.30 0.12 -0.05 0.20 -0.02 0.01 9 1 0.27 -0.12 0.05 0.30 -0.11 0.06 0.26 -0.04 0.04 10 6 0.10 -0.01 0.00 -0.16 0.02 0.00 -0.04 -0.21 -0.06 11 6 -0.09 0.08 0.02 0.05 -0.07 -0.02 -0.06 0.13 0.04 12 6 -0.06 -0.08 -0.02 0.09 0.08 0.02 -0.07 -0.15 -0.04 13 6 0.12 0.01 0.00 -0.12 -0.02 -0.01 -0.01 0.28 0.07 14 6 -0.06 0.07 0.02 0.08 -0.06 -0.02 0.08 -0.18 -0.05 15 6 -0.08 -0.07 -0.02 0.04 0.05 0.02 0.11 0.16 0.04 16 1 0.31 0.13 0.03 -0.24 -0.08 -0.04 -0.31 -0.05 -0.04 17 1 0.35 -0.15 -0.04 -0.28 0.14 0.04 -0.30 0.01 0.01 18 6 -0.04 -0.01 0.00 0.03 0.00 0.00 -0.04 0.02 0.00 19 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 -0.04 0.00 0.01 0.03 0.00 0.00 0.02 -0.02 -0.03 22 1 -0.04 0.00 -0.01 0.02 0.00 0.00 0.02 -0.03 0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 24 1 0.31 0.11 0.03 -0.28 -0.11 -0.04 0.19 -0.02 0.00 25 1 0.34 -0.15 -0.04 -0.29 0.10 0.05 0.21 -0.01 -0.02 26 1 0.29 0.11 -0.05 0.34 0.11 -0.07 -0.20 -0.02 0.03 27 1 0.27 -0.10 0.04 0.32 -0.12 0.05 -0.15 -0.03 0.01 28 1 -0.02 0.01 0.00 -0.03 0.01 0.01 0.19 0.02 -0.06 29 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.14 0.00 0.10 30 1 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.06 -0.12 0.00 67 68 69 A A A Frequencies -- 1651.0466 1684.9661 1692.5544 Red. masses -- 6.9373 5.9875 6.2871 Frc consts -- 11.1419 10.0156 10.6118 IR Inten -- 7.0959 107.6097 1.1779 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 2 6 0.01 0.26 -0.12 0.02 0.00 0.00 0.23 0.01 -0.01 3 6 0.08 -0.15 0.07 -0.03 0.01 0.00 -0.30 0.08 -0.03 4 6 0.06 0.15 -0.07 0.03 0.01 -0.01 0.30 0.07 -0.03 5 6 0.00 -0.28 0.11 -0.07 0.01 0.00 -0.20 0.00 0.00 6 6 -0.08 0.16 -0.07 0.03 -0.01 0.01 0.29 -0.07 0.03 7 6 -0.08 -0.15 0.07 -0.02 0.00 0.00 -0.30 -0.08 0.04 8 1 0.24 -0.01 0.00 0.02 0.02 -0.01 0.28 0.21 -0.10 9 1 0.24 0.00 -0.01 -0.04 0.03 -0.02 -0.24 0.21 -0.10 10 6 0.02 0.26 0.05 0.21 -0.01 0.00 0.02 0.00 0.00 11 6 0.02 -0.13 -0.03 -0.30 0.08 0.02 0.04 -0.01 0.00 12 6 0.09 0.13 0.04 0.29 0.06 0.02 -0.05 -0.01 0.00 13 6 0.00 -0.22 -0.06 -0.19 0.03 0.01 0.03 0.00 0.00 14 6 -0.07 0.14 0.04 0.29 -0.09 -0.03 -0.04 0.01 0.00 15 6 -0.07 -0.15 -0.04 -0.28 -0.06 -0.02 0.04 0.01 0.00 16 1 0.21 -0.01 -0.01 0.24 0.23 0.07 -0.02 -0.03 0.00 17 1 0.25 -0.02 -0.01 -0.30 0.24 0.07 0.04 -0.03 -0.01 18 6 0.03 -0.02 -0.01 0.04 -0.03 -0.01 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 21 1 -0.02 0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 22 1 -0.01 0.03 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 23 8 -0.03 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 24 1 -0.19 -0.01 -0.01 -0.25 -0.25 -0.07 0.04 0.04 0.01 25 1 -0.15 -0.04 -0.02 0.27 -0.25 -0.08 -0.02 0.03 0.00 26 1 -0.21 0.02 -0.02 -0.04 -0.03 0.02 -0.26 -0.22 0.10 27 1 -0.22 0.00 0.00 0.03 -0.02 0.01 0.27 -0.24 0.10 28 1 0.19 0.02 -0.06 0.00 0.00 0.00 0.01 0.02 0.00 29 1 -0.13 0.00 0.10 0.00 0.00 0.00 -0.03 -0.01 0.03 30 1 -0.06 -0.11 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 70 71 72 A A A Frequencies -- 1812.9781 3052.2708 3054.4906 Red. masses -- 11.3631 1.0376 1.0368 Frc consts -- 22.0055 5.6954 5.6993 IR Inten -- 264.9477 22.0708 1.5131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.01 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.10 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.05 0.01 0.00 0.00 0.00 0.01 0.01 0.00 18 6 -0.33 0.66 0.18 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.05 -0.01 0.00 0.00 0.00 0.01 0.05 0.01 20 1 0.05 0.26 0.07 0.00 0.00 0.00 -0.41 0.10 0.02 21 1 0.00 -0.13 -0.12 0.00 0.00 0.00 0.15 -0.48 0.43 22 1 0.01 -0.17 0.04 0.00 0.00 0.00 0.14 -0.19 -0.57 23 8 0.23 -0.43 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.18 -0.38 0.30 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.17 0.41 0.16 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.23 -0.10 -0.67 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3116.6135 3122.9154 3137.8122 Red. masses -- 1.0990 1.0995 1.1029 Frc consts -- 6.2893 6.3178 6.3978 IR Inten -- 8.6172 2.5747 7.8602 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.09 0.00 0.00 0.00 0.00 0.09 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 0.03 -0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.02 0.09 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.16 0.52 -0.43 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.17 -0.24 -0.66 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 28 1 -0.18 0.39 -0.28 0.00 0.00 0.00 0.25 -0.50 0.40 29 1 -0.19 -0.45 -0.15 0.00 0.00 0.00 -0.27 -0.62 -0.25 30 1 0.23 -0.09 -0.64 0.00 0.00 0.00 -0.01 0.02 0.01 76 77 78 A A A Frequencies -- 3160.3810 3164.1882 3170.2925 Red. masses -- 1.0887 1.0882 1.1032 Frc consts -- 6.4069 6.4192 6.5327 IR Inten -- 9.2054 8.2455 7.4479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 0.01 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 0.02 0.04 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 8 1 -0.01 0.03 -0.01 -0.39 0.65 -0.30 0.00 0.01 0.00 9 1 -0.03 -0.04 0.02 -0.28 -0.44 0.22 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.02 0.04 0.01 0.01 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.02 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.04 0.01 20 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.89 -0.19 -0.05 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.20 0.18 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.09 -0.28 23 8 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 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.20 0.33 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.45 -0.71 0.33 0.03 0.05 -0.02 0.00 0.00 0.00 28 1 0.00 -0.01 0.01 -0.02 0.03 -0.02 0.00 0.00 0.00 29 1 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3179.2722 3181.4003 3194.2765 Red. masses -- 1.0943 1.0953 1.0887 Frc consts -- 6.5170 6.5317 6.5450 IR Inten -- 7.1792 0.0360 3.6277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 0.01 0.02 0.02 -0.01 0.00 0.00 0.00 4 6 0.03 -0.04 0.02 -0.03 0.04 -0.02 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 -0.03 -0.04 0.02 -0.03 -0.04 0.02 -0.01 -0.01 0.00 7 6 0.02 -0.03 0.01 0.02 -0.03 0.01 0.00 0.00 0.00 8 1 -0.19 0.31 -0.15 -0.20 0.32 -0.15 -0.02 0.03 -0.01 9 1 0.30 0.46 -0.23 0.27 0.43 -0.21 0.06 0.10 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.01 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.04 -0.07 -0.02 16 1 0.04 -0.07 -0.02 0.04 -0.07 -0.02 -0.43 0.76 0.22 17 1 0.01 0.02 0.00 0.01 0.02 0.01 -0.20 -0.34 -0.09 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.03 0.01 25 1 -0.03 -0.05 -0.01 0.03 0.05 0.02 -0.01 -0.01 0.00 26 1 -0.31 0.50 -0.24 0.31 -0.51 0.24 0.00 -0.01 0.00 27 1 0.14 0.21 -0.10 -0.16 -0.25 0.12 0.00 -0.01 0.00 28 1 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3204.3436 3213.5862 3222.8333 Red. masses -- 1.0890 1.0934 1.0942 Frc consts -- 6.5881 6.6529 6.6960 IR Inten -- 2.6788 3.3854 2.0026 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.02 -0.01 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 0.04 0.07 0.02 0.00 0.00 0.00 0.02 0.03 0.01 12 6 0.01 -0.03 -0.01 0.00 -0.01 0.00 -0.04 0.07 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.04 -0.07 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 16 1 0.03 -0.04 -0.01 -0.20 0.34 0.10 -0.02 0.04 0.01 17 1 -0.03 -0.05 -0.01 0.46 0.75 0.21 0.02 0.04 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.18 0.32 0.09 -0.04 0.07 0.02 0.46 -0.77 -0.21 25 1 -0.46 -0.76 -0.22 -0.02 -0.04 -0.01 -0.20 -0.31 -0.09 26 1 0.04 -0.07 0.03 0.00 -0.01 0.00 0.01 -0.02 0.01 27 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 210.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 806.133498865.113869478.23714 X 0.99996 0.00902 0.00210 Y -0.00901 0.99995 -0.00450 Z -0.00214 0.00448 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10744 0.00977 0.00914 Rotational constants (GHZ): 2.23876 0.20358 0.19041 Zero-point vibrational energy 649110.2 (Joules/Mol) 155.14105 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 3.50 64.45 71.79 104.38 115.68 (Kelvin) 193.01 269.35 279.90 336.29 347.03 454.17 513.99 579.92 600.77 610.37 611.65 688.41 739.03 791.11 844.31 872.37 929.57 940.29 948.16 1064.06 1099.70 1119.67 1197.02 1204.55 1230.64 1254.20 1280.65 1393.94 1401.74 1422.66 1433.74 1453.36 1471.13 1481.38 1502.75 1512.26 1533.63 1534.66 1595.50 1644.42 1654.77 1742.49 1750.61 1800.55 1860.98 1874.30 1903.63 1911.49 1933.77 1934.96 2002.08 2038.22 2076.70 2108.26 2123.17 2132.06 2144.02 2159.52 2230.83 2272.27 2343.12 2375.48 2424.29 2435.21 2608.47 4391.53 4394.73 4484.11 4493.17 4514.61 4547.08 4552.56 4561.34 4574.26 4577.32 4595.85 4610.33 4623.63 4636.93 Zero-point correction= 0.247233 (Hartree/Particle) Thermal correction to Energy= 0.261577 Thermal correction to Enthalpy= 0.262521 Thermal correction to Gibbs Free Energy= 0.202090 Sum of electronic and zero-point Energies= -654.927355 Sum of electronic and thermal Energies= -654.913012 Sum of electronic and thermal Enthalpies= -654.912067 Sum of electronic and thermal Free Energies= -654.972499 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.142 54.513 127.189 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.931 Rotational 0.889 2.981 32.582 Vibrational 162.364 48.551 52.675 Vibration 1 0.592 1.987 10.820 Vibration 2 0.595 1.979 5.035 Vibration 3 0.595 1.978 4.822 Vibration 4 0.599 1.967 4.083 Vibration 5 0.600 1.962 3.881 Vibration 6 0.613 1.919 2.886 Vibration 7 0.632 1.857 2.255 Vibration 8 0.635 1.847 2.184 Vibration 9 0.654 1.789 1.850 Vibration 10 0.658 1.777 1.794 Vibration 11 0.703 1.644 1.332 Vibration 12 0.732 1.560 1.134 Vibration 13 0.768 1.464 0.951 Vibration 14 0.781 1.432 0.900 Vibration 15 0.786 1.418 0.878 Vibration 16 0.787 1.416 0.875 Vibration 17 0.835 1.298 0.714 Vibration 18 0.869 1.220 0.625 Vibration 19 0.905 1.140 0.544 Vibration 20 0.944 1.060 0.473 Vibration 21 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.111037D-92 -92.954531 -214.035718 Total V=0 0.581452D+21 20.764514 47.812059 Vib (Bot) 0.314851-107 -107.501895 -247.532261 Vib (Bot) 1 0.852038D+02 1.930459 4.445046 Vib (Bot) 2 0.461737D+01 0.664394 1.529824 Vib (Bot) 3 0.414314D+01 0.617329 1.421453 Vib (Bot) 4 0.284173D+01 0.453582 1.044412 Vib (Bot) 5 0.256120D+01 0.408444 0.940477 Vib (Bot) 6 0.151813D+01 0.181308 0.417478 Vib (Bot) 7 0.107018D+01 0.029457 0.067827 Vib (Bot) 8 0.102706D+01 0.011598 0.026705 Vib (Bot) 9 0.841266D+00 -0.075067 -0.172847 Vib (Bot) 10 0.812498D+00 -0.090177 -0.207641 Vib (Bot) 11 0.597053D+00 -0.223987 -0.515750 Vib (Bot) 12 0.514018D+00 -0.289022 -0.665498 Vib (Bot) 13 0.441213D+00 -0.355352 -0.818227 Vib (Bot) 14 0.421303D+00 -0.375405 -0.864402 Vib (Bot) 15 0.412565D+00 -0.384508 -0.885361 Vib (Bot) 16 0.411419D+00 -0.385715 -0.888142 Vib (Bot) 17 0.350001D+00 -0.455931 -1.049820 Vib (Bot) 18 0.316073D+00 -0.500213 -1.151783 Vib (Bot) 19 0.285449D+00 -0.544471 -1.253691 Vib (Bot) 20 0.257895D+00 -0.588557 -1.355203 Vib (Bot) 21 0.244664D+00 -0.611430 -1.407869 Vib (V=0) 0.164873D+07 6.217150 14.315516 Vib (V=0) 1 0.857053D+02 1.933008 4.450914 Vib (V=0) 2 0.514436D+01 0.711331 1.637901 Vib (V=0) 3 0.467320D+01 0.669614 1.541844 Vib (V=0) 4 0.338538D+01 0.529607 1.219466 Vib (V=0) 5 0.310955D+01 0.492698 1.134479 Vib (V=0) 6 0.209835D+01 0.321877 0.741150 Vib (V=0) 7 0.168122D+01 0.225625 0.519521 Vib (V=0) 8 0.164231D+01 0.215454 0.496101 Vib (V=0) 9 0.147864D+01 0.169861 0.391120 Vib (V=0) 10 0.145402D+01 0.162570 0.374332 Vib (V=0) 11 0.127876D+01 0.106790 0.245893 Vib (V=0) 12 0.121709D+01 0.085322 0.196461 Vib (V=0) 13 0.116684D+01 0.067009 0.154295 Vib (V=0) 14 0.115383D+01 0.062143 0.143089 Vib (V=0) 15 0.114824D+01 0.060031 0.138227 Vib (V=0) 16 0.114751D+01 0.059756 0.137592 Vib (V=0) 17 0.111033D+01 0.045451 0.104656 Vib (V=0) 18 0.109153D+01 0.038034 0.087576 Vib (V=0) 19 0.107574D+01 0.031709 0.073013 Vib (V=0) 20 0.106259D+01 0.026367 0.060711 Vib (V=0) 21 0.105665D+01 0.023932 0.055105 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119704D+09 8.078108 18.600531 Rotational 0.294616D+07 6.469256 14.896012 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002633 0.000001697 0.000000034 2 6 -0.000003813 0.000001674 0.000000822 3 6 -0.000000955 0.000003147 -0.000001501 4 6 -0.000002134 0.000002334 -0.000000187 5 6 -0.000000369 0.000000587 -0.000001476 6 6 -0.000002138 -0.000000565 0.000000952 7 6 -0.000000944 -0.000000209 -0.000000143 8 1 -0.000002545 -0.000001212 0.000001217 9 1 -0.000000775 -0.000002334 0.000001300 10 6 0.000000154 -0.000000237 0.000001611 11 6 -0.000000103 0.000001757 0.000000100 12 6 0.000000270 0.000000447 -0.000000467 13 6 0.000000972 -0.000000329 -0.000000332 14 6 0.000002561 -0.000002115 0.000000688 15 6 0.000001542 -0.000001900 -0.000000518 16 1 0.000002135 -0.000001960 0.000000041 17 1 0.000003716 -0.000003167 0.000000536 18 6 0.000003587 -0.000002391 -0.000000607 19 6 0.000001783 -0.000000472 0.000000528 20 1 0.000004774 -0.000003407 0.000000072 21 1 0.000003990 -0.000005813 0.000001029 22 1 0.000006434 -0.000003464 -0.000000374 23 8 0.000002344 -0.000001374 -0.000000142 24 1 -0.000000379 0.000001233 -0.000000291 25 1 -0.000002008 0.000002008 -0.000000750 26 1 -0.000000951 0.000003707 -0.000000985 27 1 -0.000002780 0.000004429 -0.000001199 28 1 -0.000003913 0.000001383 0.000000365 29 1 -0.000005101 0.000003381 -0.000000004 30 1 -0.000002718 0.000003164 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006434 RMS 0.000002189 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001696 RMS 0.000000335 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 --- 0.00000 0.00175 0.00575 0.00743 0.01533 Eigenvalues --- 0.01604 0.01687 0.01721 0.01780 0.01844 Eigenvalues --- 0.02018 0.02184 0.02228 0.02348 0.02400 Eigenvalues --- 0.02466 0.02604 0.02623 0.02728 0.02790 Eigenvalues --- 0.02809 0.02834 0.03458 0.05426 0.05527 Eigenvalues --- 0.05628 0.05839 0.11272 0.11399 0.11466 Eigenvalues --- 0.11696 0.11865 0.11998 0.12122 0.12174 Eigenvalues --- 0.12664 0.12778 0.13038 0.13141 0.14033 Eigenvalues --- 0.14557 0.17485 0.18181 0.19087 0.19163 Eigenvalues --- 0.19294 0.19607 0.19851 0.20164 0.20531 Eigenvalues --- 0.21359 0.22271 0.26695 0.28487 0.29291 Eigenvalues --- 0.31949 0.32922 0.33726 0.33966 0.34056 Eigenvalues --- 0.34256 0.34607 0.34910 0.35082 0.35270 Eigenvalues --- 0.35515 0.35584 0.35650 0.35881 0.36201 Eigenvalues --- 0.36585 0.37226 0.37845 0.42646 0.42859 Eigenvalues --- 0.43180 0.44595 0.47460 0.47647 0.47895 Eigenvalues --- 0.48299 0.52465 0.52706 0.87352 Angle between quadratic step and forces= 86.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00539528 RMS(Int)= 0.00004886 Iteration 2 RMS(Cart)= 0.00005054 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84341 0.00000 0.00000 -0.00001 -0.00001 2.84340 R2 2.05913 0.00000 0.00000 0.00004 0.00004 2.05917 R3 2.06178 0.00000 0.00000 -0.00011 -0.00011 2.06167 R4 2.06442 0.00000 0.00000 0.00010 0.00010 2.06453 R5 2.63391 0.00000 0.00000 -0.00013 -0.00013 2.63378 R6 2.62893 0.00000 0.00000 0.00014 0.00014 2.62907 R7 2.61692 0.00000 0.00000 0.00014 0.00014 2.61706 R8 2.04972 0.00000 0.00000 -0.00003 -0.00003 2.04970 R9 2.63815 0.00000 0.00000 -0.00013 -0.00013 2.63802 R10 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R11 2.63352 0.00000 0.00000 0.00013 0.00013 2.63365 R12 2.79796 0.00000 0.00000 0.00001 0.00001 2.79796 R13 2.62183 0.00000 0.00000 -0.00013 -0.00013 2.62169 R14 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R15 2.04889 0.00000 0.00000 0.00002 0.00002 2.04891 R16 2.64314 0.00000 0.00000 0.00001 0.00001 2.64315 R17 2.63657 0.00000 0.00000 0.00001 0.00001 2.63657 R18 2.61174 0.00000 0.00000 -0.00001 -0.00001 2.61174 R19 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 R20 2.63504 0.00000 0.00000 0.00000 0.00000 2.63504 R21 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R22 2.63193 0.00000 0.00000 0.00000 0.00000 2.63193 R23 2.82877 0.00000 0.00000 0.00000 0.00000 2.82877 R24 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R25 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R26 2.04694 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.85557 0.00000 0.00000 0.00000 0.00000 2.85557 R28 2.28377 0.00000 0.00000 0.00000 0.00000 2.28377 R29 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 R30 2.06311 0.00000 0.00000 -0.00001 -0.00001 2.06310 R31 2.06314 0.00000 0.00000 0.00001 0.00001 2.06316 A1 1.94097 0.00000 0.00000 -0.00007 -0.00007 1.94090 A2 1.93796 0.00000 0.00000 0.00017 0.00017 1.93812 A3 1.93355 0.00000 0.00000 -0.00014 -0.00014 1.93341 A4 1.88983 0.00000 0.00000 0.00006 0.00006 1.88990 A5 1.88297 0.00000 0.00000 -0.00022 -0.00022 1.88275 A6 1.87620 0.00000 0.00000 0.00021 0.00021 1.87641 A7 2.10558 0.00000 0.00000 0.00036 0.00036 2.10593 A8 2.11835 0.00000 0.00000 -0.00036 -0.00036 2.11799 A9 2.05920 0.00000 0.00000 -0.00001 -0.00001 2.05919 A10 2.11432 0.00000 0.00000 -0.00001 -0.00001 2.11432 A11 2.08307 0.00000 0.00000 0.00004 0.00004 2.08311 A12 2.08578 0.00000 0.00000 -0.00003 -0.00003 2.08575 A13 2.10835 0.00000 0.00000 0.00001 0.00001 2.10836 A14 2.08811 0.00000 0.00000 -0.00002 -0.00002 2.08808 A15 2.08646 0.00000 0.00000 0.00001 0.00001 2.08647 A16 2.06180 0.00000 0.00000 0.00000 0.00000 2.06179 A17 2.11004 0.00000 0.00000 0.00002 0.00002 2.11006 A18 2.11134 0.00000 0.00000 -0.00002 -0.00002 2.11133 A19 2.10880 0.00000 0.00000 -0.00001 -0.00001 2.10879 A20 2.08687 0.00000 0.00000 -0.00002 -0.00002 2.08685 A21 2.08706 0.00000 0.00000 0.00003 0.00003 2.08709 A22 2.11389 0.00000 0.00000 0.00001 0.00001 2.11390 A23 2.08450 0.00000 0.00000 -0.00004 -0.00004 2.08446 A24 2.08475 0.00000 0.00000 0.00002 0.00002 2.08477 A25 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A26 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A27 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 A28 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A29 2.08298 0.00000 0.00000 -0.00001 -0.00001 2.08297 A30 2.09108 0.00000 0.00000 0.00001 0.00001 2.09109 A31 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A32 2.11444 0.00000 0.00000 0.00001 0.00001 2.11446 A33 2.06596 0.00000 0.00000 -0.00001 -0.00001 2.06595 A34 2.07702 0.00000 0.00000 0.00001 0.00001 2.07703 A35 2.07023 0.00000 0.00000 -0.00001 -0.00001 2.07022 A36 2.13594 0.00000 0.00000 0.00000 0.00000 2.13594 A37 2.10270 0.00000 0.00000 0.00000 0.00000 2.10270 A38 2.10138 0.00000 0.00000 -0.00002 -0.00002 2.10136 A39 2.07907 0.00000 0.00000 0.00002 0.00002 2.07908 A40 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A41 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A42 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A43 2.06846 0.00000 0.00000 0.00000 0.00000 2.06847 A44 2.10510 0.00000 0.00000 0.00000 0.00000 2.10510 A45 2.10962 0.00000 0.00000 0.00000 0.00000 2.10962 A46 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A47 1.92864 0.00000 0.00000 0.00006 0.00006 1.92870 A48 1.92733 0.00000 0.00000 -0.00007 -0.00007 1.92727 A49 1.91613 0.00000 0.00000 0.00003 0.00003 1.91616 A50 1.91579 0.00000 0.00000 -0.00002 -0.00002 1.91577 A51 1.87896 0.00000 0.00000 0.00000 0.00000 1.87895 D1 -2.90460 0.00000 0.00000 0.01974 0.01974 -2.88486 D2 0.24911 0.00000 0.00000 0.02056 0.02056 0.26968 D3 -0.79895 0.00000 0.00000 0.01988 0.01988 -0.77906 D4 2.35476 0.00000 0.00000 0.02071 0.02071 2.37547 D5 1.28457 0.00000 0.00000 0.02016 0.02016 1.30473 D6 -1.84490 0.00000 0.00000 0.02098 0.02098 -1.82392 D7 -3.12903 0.00000 0.00000 0.00099 0.00100 -3.12804 D8 0.00737 0.00000 0.00000 0.00118 0.00118 0.00855 D9 0.00084 0.00000 0.00000 0.00020 0.00020 0.00104 D10 3.13725 0.00000 0.00000 0.00038 0.00038 3.13763 D11 3.12480 0.00000 0.00000 -0.00099 -0.00099 3.12381 D12 -0.02751 0.00000 0.00000 -0.00112 -0.00112 -0.02863 D13 -0.00499 0.00000 0.00000 -0.00019 -0.00019 -0.00517 D14 3.12589 0.00000 0.00000 -0.00032 -0.00032 3.12557 D15 0.00328 0.00000 0.00000 -0.00009 -0.00009 0.00318 D16 3.11965 0.00000 0.00000 0.00014 0.00014 3.11979 D17 -3.13312 0.00000 0.00000 -0.00028 -0.00028 -3.13340 D18 -0.01675 0.00000 0.00000 -0.00004 -0.00004 -0.01679 D19 -0.00322 0.00000 0.00000 -0.00002 -0.00002 -0.00324 D20 -3.14136 0.00000 0.00000 0.00018 0.00018 -3.14118 D21 -3.11962 0.00000 0.00000 -0.00026 -0.00026 -3.11987 D22 0.02542 0.00000 0.00000 -0.00005 -0.00005 0.02537 D23 -0.00090 0.00000 0.00000 0.00003 0.00003 -0.00087 D24 -3.10999 0.00000 0.00000 0.00020 0.00020 -3.10979 D25 3.13724 0.00000 0.00000 -0.00017 -0.00017 3.13707 D26 0.02815 0.00000 0.00000 0.00000 0.00000 0.02815 D27 0.68384 0.00000 0.00000 -0.00020 -0.00020 0.68363 D28 -2.45777 0.00000 0.00000 -0.00020 -0.00020 -2.45797 D29 -2.45421 0.00000 0.00000 0.00000 0.00000 -2.45420 D30 0.68737 0.00000 0.00000 0.00001 0.00001 0.68738 D31 0.00508 0.00000 0.00000 0.00008 0.00008 0.00516 D32 -3.12579 0.00000 0.00000 0.00021 0.00021 -3.12558 D33 3.11418 0.00000 0.00000 -0.00009 -0.00009 3.11408 D34 -0.01670 0.00000 0.00000 0.00004 0.00004 -0.01666 D35 -3.14143 0.00000 0.00000 0.00003 0.00003 -3.14139 D36 0.02683 0.00000 0.00000 0.00001 0.00001 0.02684 D37 0.00018 0.00000 0.00000 0.00003 0.00003 0.00021 D38 -3.11475 0.00000 0.00000 0.00001 0.00001 -3.11474 D39 3.14143 0.00000 0.00000 -0.00001 -0.00001 3.14142 D40 0.02645 0.00000 0.00000 -0.00003 -0.00003 0.02642 D41 -0.00018 0.00000 0.00000 -0.00001 -0.00001 -0.00019 D42 -3.11516 0.00000 0.00000 -0.00002 -0.00002 -3.11518 D43 0.00024 0.00000 0.00000 -0.00003 -0.00003 0.00021 D44 -3.13187 0.00000 0.00000 -0.00003 -0.00003 -3.13190 D45 3.11505 0.00000 0.00000 -0.00001 -0.00001 3.11504 D46 -0.01706 0.00000 0.00000 -0.00002 -0.00002 -0.01708 D47 -0.00066 0.00000 0.00000 0.00001 0.00001 -0.00065 D48 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D49 3.13171 0.00000 0.00000 0.00002 0.00002 3.13172 D50 -0.00949 0.00000 0.00000 0.00001 0.00001 -0.00948 D51 0.00066 0.00000 0.00000 0.00001 0.00001 0.00067 D52 3.13310 0.00000 0.00000 0.00001 0.00001 3.13311 D53 -3.14134 0.00000 0.00000 0.00002 0.00002 -3.14132 D54 -0.00890 0.00000 0.00000 0.00002 0.00002 -0.00888 D55 -3.13918 0.00000 0.00000 -0.00011 -0.00011 -3.13928 D56 0.00159 0.00000 0.00000 -0.00015 -0.00015 0.00144 D57 0.00283 0.00000 0.00000 -0.00012 -0.00012 0.00271 D58 -3.13959 0.00000 0.00000 -0.00016 -0.00016 -3.13976 D59 -0.00025 0.00000 0.00000 -0.00001 -0.00001 -0.00026 D60 3.11465 0.00000 0.00000 0.00001 0.00001 3.11465 D61 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D62 -0.01791 0.00000 0.00000 0.00000 0.00000 -0.01790 D63 -3.14144 0.00000 0.00000 0.00034 0.00034 -3.14110 D64 -1.03771 0.00000 0.00000 0.00041 0.00041 -1.03730 D65 1.03925 0.00000 0.00000 0.00041 0.00041 1.03965 D66 0.00099 0.00000 0.00000 0.00038 0.00038 0.00137 D67 2.10471 0.00000 0.00000 0.00045 0.00045 2.10517 D68 -2.10151 0.00000 0.00000 0.00045 0.00045 -2.10106 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.036440 0.001800 NO RMS Displacement 0.005395 0.001200 NO Predicted change in Energy=-6.247151D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5047 -DE/DX = 0.0 ! ! R2 R(1,28) 1.0896 -DE/DX = 0.0 ! ! R3 R(1,29) 1.091 -DE/DX = 0.0 ! ! R4 R(1,30) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3938 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3912 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3848 -DE/DX = 0.0 ! ! R8 R(3,27) 1.0847 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3961 -DE/DX = 0.0 ! ! R10 R(4,26) 1.0837 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4806 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3874 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0842 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3987 -DE/DX = 0.0 ! ! R17 R(10,15) 1.3952 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3821 -DE/DX = 0.0 ! ! R19 R(11,25) 1.0834 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3944 -DE/DX = 0.0 ! ! R21 R(12,24) 1.0827 -DE/DX = 0.0 ! ! R22 R(13,14) 1.3928 -DE/DX = 0.0 ! ! R23 R(13,18) 1.4969 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3862 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0828 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0832 -DE/DX = 0.0 ! ! R27 R(18,19) 1.5111 -DE/DX = 0.0 ! ! R28 R(18,23) 1.2085 -DE/DX = 0.0 ! ! R29 R(19,20) 1.0867 -DE/DX = 0.0 ! ! R30 R(19,21) 1.0918 -DE/DX = 0.0 ! ! R31 R(19,22) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,28) 111.2095 -DE/DX = 0.0 ! ! A2 A(2,1,29) 111.0368 -DE/DX = 0.0 ! ! A3 A(2,1,30) 110.7845 -DE/DX = 0.0 ! ! A4 A(28,1,29) 108.2793 -DE/DX = 0.0 ! ! A5 A(28,1,30) 107.8864 -DE/DX = 0.0 ! ! A6 A(29,1,30) 107.4984 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6406 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.3726 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9833 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1417 -DE/DX = 0.0 ! ! A11 A(2,3,27) 119.3514 -DE/DX = 0.0 ! ! A12 A(4,3,27) 119.5062 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.7996 -DE/DX = 0.0 ! ! A14 A(3,4,26) 119.6396 -DE/DX = 0.0 ! ! A15 A(5,4,26) 119.5452 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.1323 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.8963 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.9711 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.8252 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.5689 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.5799 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.117 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.433 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4471 -DE/DX = 0.0 ! ! A25 A(5,10,11) 120.7817 -DE/DX = 0.0 ! ! A26 A(5,10,15) 120.7611 -DE/DX = 0.0 ! ! A27 A(11,10,15) 118.4572 -DE/DX = 0.0 ! ! A28 A(10,11,12) 120.8261 -DE/DX = 0.0 ! ! A29 A(10,11,25) 119.3461 -DE/DX = 0.0 ! ! A30 A(12,11,25) 119.8102 -DE/DX = 0.0 ! ! A31 A(11,12,13) 120.4784 -DE/DX = 0.0 ! ! A32 A(11,12,24) 121.1487 -DE/DX = 0.0 ! ! A33 A(13,12,24) 118.3707 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.0046 -DE/DX = 0.0 ! ! A35 A(12,13,18) 118.6152 -DE/DX = 0.0 ! ! A36 A(14,13,18) 122.3802 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.476 -DE/DX = 0.0 ! ! A38 A(13,14,17) 120.4002 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.1217 -DE/DX = 0.0 ! ! A40 A(10,15,14) 120.7577 -DE/DX = 0.0 ! ! A41 A(10,15,16) 119.4492 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.7756 -DE/DX = 0.0 ! ! A43 A(13,18,19) 118.5141 -DE/DX = 0.0 ! ! A44 A(13,18,23) 120.6133 -DE/DX = 0.0 ! ! A45 A(19,18,23) 120.8726 -DE/DX = 0.0 ! ! A46 A(18,19,20) 108.6936 -DE/DX = 0.0 ! ! A47 A(18,19,21) 110.5028 -DE/DX = 0.0 ! ! A48 A(18,19,22) 110.4281 -DE/DX = 0.0 ! ! A49 A(20,19,21) 109.7862 -DE/DX = 0.0 ! ! A50 A(20,19,22) 109.7665 -DE/DX = 0.0 ! ! A51 A(21,19,22) 107.6562 -DE/DX = 0.0 ! ! D1 D(28,1,2,3) -166.4212 -DE/DX = 0.0 ! ! D2 D(28,1,2,7) 14.2732 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) -45.7763 -DE/DX = 0.0 ! ! D4 D(29,1,2,7) 134.9181 -DE/DX = 0.0 ! ! D5 D(30,1,2,3) 73.6005 -DE/DX = 0.0 ! ! D6 D(30,1,2,7) -105.7051 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.2803 -DE/DX = 0.0 ! ! D8 D(1,2,3,27) 0.4225 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0483 -DE/DX = 0.0 ! ! D10 D(7,2,3,27) 179.7511 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.0378 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.5761 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.2856 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.1005 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.1877 -DE/DX = 0.0 ! ! D16 D(2,3,4,26) 178.7428 -DE/DX = 0.0 ! ! D17 D(27,3,4,5) -179.5146 -DE/DX = 0.0 ! ! D18 D(27,3,4,26) -0.9596 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.1846 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -179.987 -DE/DX = 0.0 ! ! D21 D(26,4,5,6) -178.741 -DE/DX = 0.0 ! ! D22 D(26,4,5,10) 1.4567 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0513 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -178.1894 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 179.7508 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 1.6128 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 39.1811 -DE/DX = 0.0 ! ! D28 D(4,5,10,15) -140.8199 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) -140.6156 -DE/DX = 0.0 ! ! D30 D(6,5,10,15) 39.3834 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.2913 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.0947 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 178.4291 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.9569 -DE/DX = 0.0 ! ! D35 D(5,10,11,12) -179.9906 -DE/DX = 0.0 ! ! D36 D(5,10,11,25) 1.5371 -DE/DX = 0.0 ! ! D37 D(15,10,11,12) 0.0104 -DE/DX = 0.0 ! ! D38 D(15,10,11,25) -178.4619 -DE/DX = 0.0 ! ! D39 D(5,10,15,14) 179.9907 -DE/DX = 0.0 ! ! D40 D(5,10,15,16) 1.5156 -DE/DX = 0.0 ! ! D41 D(11,10,15,14) -0.0102 -DE/DX = 0.0 ! ! D42 D(11,10,15,16) -178.4854 -DE/DX = 0.0 ! ! D43 D(10,11,12,13) 0.0139 -DE/DX = 0.0 ! ! D44 D(10,11,12,24) -179.4428 -DE/DX = 0.0 ! ! D45 D(25,11,12,13) 178.4791 -DE/DX = 0.0 ! ! D46 D(25,11,12,24) -0.9775 -DE/DX = 0.0 ! ! D47 D(11,12,13,14) -0.038 -DE/DX = 0.0 ! ! D48 D(11,12,13,18) 179.9848 -DE/DX = 0.0 ! ! D49 D(24,12,13,14) 179.4336 -DE/DX = 0.0 ! ! D50 D(24,12,13,18) -0.5437 -DE/DX = 0.0 ! ! D51 D(12,13,14,15) 0.0381 -DE/DX = 0.0 ! ! D52 D(12,13,14,17) 179.5136 -DE/DX = 0.0 ! ! D53 D(18,13,14,15) -179.9856 -DE/DX = 0.0 ! ! D54 D(18,13,14,17) -0.5101 -DE/DX = 0.0 ! ! D55 D(12,13,18,19) -179.8615 -DE/DX = 0.0 ! ! D56 D(12,13,18,23) 0.0909 -DE/DX = 0.0 ! ! D57 D(14,13,18,19) 0.1621 -DE/DX = 0.0 ! ! D58 D(14,13,18,23) -179.8855 -DE/DX = 0.0 ! ! D59 D(13,14,15,10) -0.0142 -DE/DX = 0.0 ! ! D60 D(13,14,15,16) 178.4561 -DE/DX = 0.0 ! ! D61 D(17,14,15,10) -179.4963 -DE/DX = 0.0 ! ! D62 D(17,14,15,16) -1.0261 -DE/DX = 0.0 ! ! D63 D(13,18,19,20) -179.991 -DE/DX = 0.0 ! ! D64 D(13,18,19,21) -59.4565 -DE/DX = 0.0 ! ! D65 D(13,18,19,22) 59.5445 -DE/DX = 0.0 ! ! D66 D(23,18,19,20) 0.0567 -DE/DX = 0.0 ! ! D67 D(23,18,19,21) 120.5912 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 13 hours 35 minutes 58.1 seconds. File lengths (MBytes): RWF= 1070 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 09 at Thu May 25 11:11:39 2017.